REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3chq_1_A DATA FIRST_RESID 3 DATA SEQUENCE IVDTCSLASP ASVCRTKHLH LRCSVDFTRR TLTGTAALTV QSQEDNLRSL DATA SEQUENCE VLDTKDLTIE KVVINGQEVK YALGERQSYK GSPMEISLPI ALSKNQEIVI DATA SEQUENCE EISFETSPKS SALQWLTPEQ TSGKEHPYLF SQCQAIHCRA ILPCQDTPSV DATA SEQUENCE KLTYTAEVSV PKELVALMSA IRDGETPDPE DPSRKIYKFI QKVPIPCYLI DATA SEQUENCE ALVVGALESR QIGPRTLVWS EKEQVEKSAY EFSETESMLK IAEDLGGPYV DATA SEQUENCE WGQYDLLVLP PSFPYGGMEN PCLTFVTPTL LAGDKSLSNV IAHEISHSWT DATA SEQUENCE GNLVTNKTWD HFWLNEGHTV YLERHICGRL FGEKFRHFNA LGGWGELQNS DATA SEQUENCE VKTFGETHPF TKLVVDLTDI DPDVAYSSVP YEKGFALLFY LEQLLGGPEI DATA SEQUENCE FLGFLKAYVE KFSYKSITTD DWKDFLYSYF KDKVDVLNQV DWNAWLYSPG DATA SEQUENCE LPPIKPNYDM TLTNACIALS QRWITAKEDD LNSFNATDLK DLSSHQLNEF DATA SEQUENCE LAQTLQRAPL PLGHIKRMQE VYNFNAINNS EIRFRWLRLC IQSKWEDAIP DATA SEQUENCE LALKMATEQG RMKFTRPLFK DLAAFDKSHD QAVRTYQEHK ASMHPVTAML DATA SEQUENCE VGKDLKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.142 176.117 0.042 0.000 1.063 3 I CA 0.000 61.334 61.300 0.056 0.000 1.566 3 I CB 0.000 38.062 38.000 0.103 0.000 1.214 4 V N 5.185 125.125 119.914 0.043 0.000 2.785 4 V HA 0.399 4.518 4.120 -0.002 0.000 0.300 4 V C -0.448 175.671 176.094 0.042 0.000 1.062 4 V CA 0.001 62.321 62.300 0.034 0.000 1.029 4 V CB 1.654 33.496 31.823 0.032 0.000 1.024 4 V HN 0.741 nan 8.190 nan 0.000 0.477 5 D N 3.193 123.612 120.400 0.031 0.000 2.380 5 D HA 0.154 4.793 4.640 -0.002 0.000 0.230 5 D C 1.222 177.558 176.300 0.060 0.000 1.154 5 D CA 0.352 54.376 54.000 0.039 0.000 0.859 5 D CB 1.495 42.303 40.800 0.013 0.000 1.045 5 D HN 0.811 nan 8.370 nan 0.000 0.495 6 T N -0.110 114.491 114.554 0.079 0.000 3.113 6 T HA -0.086 4.263 4.350 -0.002 0.000 0.263 6 T C 1.734 176.496 174.700 0.104 0.000 1.143 6 T CA 0.299 62.448 62.100 0.082 0.000 1.090 6 T CB -0.351 68.569 68.868 0.087 0.000 0.922 6 T HN 0.425 nan 8.240 nan 0.000 0.521 7 C N 1.203 120.587 119.300 0.140 0.000 2.696 7 C HA 0.486 4.945 4.460 -0.002 0.000 0.264 7 C C 1.389 176.449 174.990 0.117 0.000 1.288 7 C CA -0.619 58.504 59.018 0.175 0.000 1.717 7 C CB -1.003 26.902 27.740 0.275 0.000 1.893 7 C HN 0.608 nan 8.230 nan 0.000 0.577 8 S N -0.319 115.430 115.700 0.082 0.000 2.537 8 S HA 0.644 5.112 4.470 -0.002 0.000 0.301 8 S C 0.305 174.916 174.600 0.019 0.000 1.092 8 S CA -0.539 57.690 58.200 0.048 0.000 1.048 8 S CB 0.749 63.978 63.200 0.048 0.000 1.053 8 S HN 0.398 nan 8.310 nan 0.000 0.501 9 L N 2.543 123.768 121.223 0.002 0.000 2.616 9 L HA 0.402 4.741 4.340 -0.002 0.000 0.229 9 L C 1.247 178.117 176.870 0.000 0.000 1.110 9 L CA -0.169 54.667 54.840 -0.006 0.000 0.884 9 L CB -0.370 41.676 42.059 -0.021 0.000 1.115 9 L HN 0.673 nan 8.230 nan 0.000 0.481 10 A N 0.068 122.890 122.820 0.003 0.000 2.327 10 A HA 0.332 4.651 4.320 -0.002 0.000 0.255 10 A C 0.603 178.190 177.584 0.006 0.000 1.099 10 A CA -0.163 51.876 52.037 0.003 0.000 0.801 10 A CB 0.205 19.205 19.000 0.001 0.000 1.062 10 A HN 0.157 nan 8.150 nan 0.000 0.496 11 S N 2.468 118.171 115.700 0.005 0.000 2.546 11 S HA 0.249 4.718 4.470 -0.002 0.000 0.290 11 S C -2.005 172.599 174.600 0.006 0.000 1.290 11 S CA -0.397 57.807 58.200 0.007 0.000 1.069 11 S CB -0.172 63.033 63.200 0.007 0.000 0.846 11 S HN 0.610 nan 8.310 nan 0.000 0.495 12 P HA 0.151 nan 4.420 nan 0.000 0.272 12 P C 0.247 177.548 177.300 0.002 0.000 1.230 12 P CA -0.339 62.764 63.100 0.004 0.000 0.788 12 P CB 0.562 32.266 31.700 0.007 0.000 0.949 13 A N 1.705 124.524 122.820 -0.001 0.000 2.178 13 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 13 A C 1.925 179.509 177.584 0.000 0.000 1.157 13 A CA 1.744 53.779 52.037 -0.002 0.000 0.689 13 A CB -1.435 17.560 19.000 -0.008 0.000 0.787 13 A HN 0.639 nan 8.150 nan 0.000 0.465 14 S N -1.600 114.101 115.700 0.002 0.000 2.603 14 S HA 0.165 4.634 4.470 -0.002 0.000 0.220 14 S C 1.178 175.781 174.600 0.005 0.000 0.967 14 S CA 0.776 58.978 58.200 0.004 0.000 0.920 14 S CB 0.148 63.351 63.200 0.005 0.000 0.773 14 S HN 0.197 nan 8.310 nan 0.000 0.529 15 V N 0.651 120.568 119.914 0.005 0.000 2.854 15 V HA 0.304 4.423 4.120 -0.002 0.000 0.236 15 V C 0.990 177.088 176.094 0.006 0.000 1.157 15 V CA 0.637 62.941 62.300 0.006 0.000 1.187 15 V CB 0.382 32.210 31.823 0.007 0.000 0.949 15 V HN 0.885 nan 8.190 nan 0.000 0.488 16 C N -0.040 119.263 119.300 0.006 0.000 3.239 16 C HA 0.837 5.296 4.460 -0.002 0.000 0.317 16 C C -0.971 174.022 174.990 0.005 0.000 1.310 16 C CA -1.200 57.822 59.018 0.006 0.000 1.371 16 C CB 1.645 29.390 27.740 0.008 0.000 1.714 16 C HN 0.452 nan 8.230 nan 0.000 0.473 17 R N 0.687 121.191 120.500 0.007 0.000 2.574 17 R HA 0.653 4.992 4.340 -0.002 0.000 0.288 17 R C -0.965 175.343 176.300 0.013 0.000 1.004 17 R CA -0.310 55.794 56.100 0.007 0.000 0.895 17 R CB 2.233 32.536 30.300 0.006 0.000 1.191 17 R HN 0.829 nan 8.270 nan 0.000 0.444 18 T N 3.475 118.036 114.554 0.013 0.000 2.761 18 T HA 0.137 4.486 4.350 -0.002 0.000 0.296 18 T C 0.900 175.621 174.700 0.035 0.000 0.934 18 T CA -0.455 61.658 62.100 0.022 0.000 1.091 18 T CB 0.838 69.712 68.868 0.009 0.000 0.896 18 T HN 0.261 nan 8.240 nan 0.000 0.515 19 K N 1.633 122.068 120.400 0.059 0.000 2.308 19 K HA 0.130 4.449 4.320 -0.002 0.000 0.197 19 K C 0.421 177.112 176.600 0.151 0.000 1.049 19 K CA 0.529 56.862 56.287 0.076 0.000 0.991 19 K CB 0.257 32.793 32.500 0.059 0.000 0.836 19 K HN 0.745 nan 8.250 nan 0.000 0.500 20 H N -1.184 117.908 119.070 0.037 0.000 3.079 20 H HA 0.432 4.987 4.556 -0.002 0.000 0.356 20 H C -2.056 173.323 175.328 0.086 0.000 1.221 20 H CA -0.946 55.141 56.048 0.065 0.000 1.185 20 H CB 1.287 31.079 29.762 0.050 0.000 1.882 20 H HN -0.098 nan 8.280 nan 0.000 0.543 21 L N 4.153 125.114 121.223 -0.436 0.000 2.356 21 L HA 0.403 4.742 4.340 -0.002 0.000 0.277 21 L C -1.452 175.345 176.870 -0.122 0.000 0.996 21 L CA -0.337 54.402 54.840 -0.168 0.000 0.822 21 L CB 1.353 43.336 42.059 -0.127 0.000 1.256 21 L HN 0.828 nan 8.230 nan 0.000 0.413 22 H N 6.315 125.410 119.070 0.042 0.000 2.504 22 H HA 0.418 4.973 4.556 -0.002 0.000 0.322 22 H C -1.745 173.651 175.328 0.113 0.000 1.055 22 H CA -0.875 55.253 56.048 0.133 0.000 1.231 22 H CB 1.571 31.450 29.762 0.195 0.000 1.417 22 H HN 0.548 nan 8.280 nan 0.000 0.472 23 L N 6.783 127.909 121.223 -0.162 0.000 2.343 23 L HA 0.451 4.790 4.340 -0.002 0.000 0.278 23 L C -0.981 175.770 176.870 -0.198 0.000 0.996 23 L CA -0.479 54.289 54.840 -0.120 0.000 0.831 23 L CB 1.092 43.152 42.059 0.002 0.000 1.232 23 L HN 0.790 nan 8.230 nan 0.000 0.413 24 R N 4.750 125.134 120.500 -0.193 0.000 2.439 24 R HA 0.675 5.014 4.340 -0.002 0.000 0.310 24 R C -0.810 175.461 176.300 -0.049 0.000 0.955 24 R CA -0.424 55.614 56.100 -0.103 0.000 0.853 24 R CB 1.634 31.858 30.300 -0.127 0.000 1.171 24 R HN 0.836 nan 8.270 nan 0.000 0.449 25 C N -0.900 118.395 119.300 -0.008 0.000 3.288 25 C HA 0.751 5.210 4.460 -0.002 0.000 0.318 25 C C -0.485 174.507 174.990 0.002 0.000 1.356 25 C CA -0.941 58.055 59.018 -0.037 0.000 1.359 25 C CB 1.843 29.582 27.740 -0.002 0.000 1.688 25 C HN 0.681 nan 8.230 nan 0.000 0.467 26 S N -0.069 115.619 115.700 -0.019 0.000 2.536 26 S HA 0.788 5.257 4.470 -0.002 0.000 0.298 26 S C -0.978 173.638 174.600 0.027 0.000 1.083 26 S CA -0.356 57.855 58.200 0.019 0.000 0.995 26 S CB 1.399 64.604 63.200 0.007 0.000 1.058 26 S HN 1.033 nan 8.310 nan 0.000 0.488 27 V N 4.295 124.241 119.914 0.054 0.000 2.333 27 V HA 0.386 4.505 4.120 -0.002 0.000 0.274 27 V C -0.429 175.692 176.094 0.046 0.000 1.028 27 V CA -0.655 61.664 62.300 0.031 0.000 0.851 27 V CB 1.264 33.072 31.823 -0.024 0.000 1.000 27 V HN 0.823 nan 8.190 nan 0.000 0.456 28 D N 3.659 124.073 120.400 0.024 0.000 2.460 28 D HA 0.353 4.992 4.640 -0.002 0.000 0.232 28 D C 0.428 176.674 176.300 -0.090 0.000 1.079 28 D CA -0.413 53.592 54.000 0.007 0.000 0.864 28 D CB 1.044 41.821 40.800 -0.038 0.000 1.048 28 D HN 0.325 nan 8.370 nan 0.000 0.523 29 F N 1.076 121.091 119.950 0.108 0.000 2.293 29 F HA -0.074 4.452 4.527 -0.002 0.000 0.297 29 F C 2.497 178.256 175.800 -0.068 0.000 1.089 29 F CA 0.731 58.788 58.000 0.095 0.000 1.377 29 F CB -0.069 39.052 39.000 0.201 0.000 1.051 29 F HN 0.304 nan 8.300 nan 0.000 0.511 30 T N -0.299 114.331 114.554 0.126 0.000 2.788 30 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 30 T C 1.807 176.457 174.700 -0.084 0.000 1.044 30 T CA 1.418 63.534 62.100 0.027 0.000 1.139 30 T CB -0.166 68.721 68.868 0.030 0.000 0.867 30 T HN 0.209 nan 8.240 nan 0.000 0.454 31 R N -0.304 120.100 120.500 -0.161 0.000 2.437 31 R HA 0.280 4.619 4.340 -0.002 0.000 0.257 31 R C -0.021 176.010 176.300 -0.448 0.000 0.927 31 R CA -0.273 55.690 56.100 -0.229 0.000 1.078 31 R CB 0.542 30.748 30.300 -0.156 0.000 1.161 31 R HN 0.065 nan 8.270 nan 0.000 0.529 32 R N 1.133 121.171 120.500 -0.770 0.000 3.333 32 R HA -0.129 4.210 4.340 -0.002 0.000 0.256 32 R C -0.724 174.828 176.300 -1.247 0.000 1.010 32 R CA 1.383 56.401 56.100 -1.803 0.000 0.680 32 R CB -2.760 26.632 30.300 -1.514 0.000 1.102 32 R HN 0.416 nan 8.270 nan 0.000 0.440 33 T N -2.486 111.710 114.554 -0.596 0.000 2.893 33 T HA 0.741 5.089 4.350 -0.002 0.000 0.291 33 T C 0.246 175.027 174.700 0.136 0.000 1.028 33 T CA -1.089 60.950 62.100 -0.101 0.000 0.995 33 T CB 2.543 71.347 68.868 -0.107 0.000 1.051 33 T HN 0.181 nan 8.240 nan 0.000 0.470 34 L N 3.137 124.481 121.223 0.202 0.000 2.272 34 L HA 0.627 4.966 4.340 -0.002 0.000 0.289 34 L C 0.438 177.301 176.870 -0.012 0.000 1.032 34 L CA -0.765 54.154 54.840 0.131 0.000 0.810 34 L CB 1.578 43.755 42.059 0.196 0.000 1.205 34 L HN 1.026 nan 8.230 nan 0.000 0.422 35 T N -0.327 114.143 114.554 -0.140 0.000 2.863 35 T HA 0.931 5.280 4.350 -0.002 0.000 0.285 35 T C -0.052 174.381 174.700 -0.446 0.000 1.009 35 T CA -0.408 61.489 62.100 -0.338 0.000 0.989 35 T CB 2.534 71.282 68.868 -0.199 0.000 1.004 35 T HN 0.876 nan 8.240 nan 0.000 0.455 36 G N 1.251 109.597 108.800 -0.757 0.000 2.336 36 G HA2 0.519 4.478 3.960 -0.002 0.000 0.286 36 G HA3 0.519 4.478 3.960 -0.002 0.000 0.286 36 G C -0.838 173.739 174.900 -0.537 0.000 1.269 36 G CA -0.216 44.571 45.100 -0.523 0.000 0.873 36 G HN 1.363 nan 8.290 nan 0.000 0.494 37 T N -2.111 112.341 114.554 -0.170 0.000 2.863 37 T HA 0.805 5.154 4.350 -0.002 0.000 0.285 37 T C -0.248 174.577 174.700 0.209 0.000 1.009 37 T CA 0.171 62.292 62.100 0.035 0.000 0.989 37 T CB 1.970 70.842 68.868 0.008 0.000 1.004 37 T HN 2.019 nan 8.240 nan 0.000 0.455 38 A N 1.900 124.884 122.820 0.272 0.000 2.328 38 A HA 0.776 5.095 4.320 -0.002 0.000 0.318 38 A C 0.317 177.951 177.584 0.085 0.000 1.347 38 A CA -0.903 51.222 52.037 0.146 0.000 0.842 38 A CB -0.029 18.989 19.000 0.031 0.000 1.148 38 A HN 1.370 nan 8.150 nan 0.000 0.499 39 A N 3.750 126.630 122.820 0.101 0.000 2.343 39 A HA 0.598 4.916 4.320 -0.002 0.000 0.305 39 A C -0.216 177.443 177.584 0.124 0.000 1.308 39 A CA -0.167 51.949 52.037 0.133 0.000 0.949 39 A CB -0.271 18.862 19.000 0.220 0.000 1.148 39 A HN 0.798 nan 8.150 nan 0.000 0.545 40 L N 2.879 124.149 121.223 0.078 0.000 2.264 40 L HA 0.313 4.652 4.340 -0.002 0.000 0.289 40 L C 0.131 177.049 176.870 0.080 0.000 1.044 40 L CA -0.330 54.548 54.840 0.063 0.000 0.807 40 L CB 1.536 43.608 42.059 0.021 0.000 1.192 40 L HN 0.563 nan 8.230 nan 0.000 0.425 41 T N 3.312 117.931 114.554 0.109 0.000 2.747 41 T HA 0.342 4.691 4.350 -0.002 0.000 0.301 41 T C 0.091 174.829 174.700 0.062 0.000 0.952 41 T CA -0.254 61.901 62.100 0.091 0.000 0.983 41 T CB 0.841 69.780 68.868 0.117 0.000 0.930 41 T HN 0.180 nan 8.240 nan 0.000 0.494 42 V N 4.373 124.312 119.914 0.041 0.000 2.483 42 V HA 0.466 4.584 4.120 -0.002 0.000 0.295 42 V C 0.032 176.139 176.094 0.021 0.000 1.035 42 V CA -0.876 61.441 62.300 0.028 0.000 0.896 42 V CB 1.845 33.681 31.823 0.022 0.000 0.986 42 V HN 0.752 nan 8.190 nan 0.000 0.447 43 Q N 2.347 122.157 119.800 0.017 0.000 2.331 43 Q HA 0.470 4.809 4.340 -0.002 0.000 0.267 43 Q C -0.436 175.569 176.000 0.008 0.000 1.006 43 Q CA -0.265 55.544 55.803 0.011 0.000 0.818 43 Q CB 1.873 30.616 28.738 0.008 0.000 1.276 43 Q HN 0.786 nan 8.270 nan 0.000 0.450 44 S N 2.303 118.007 115.700 0.007 0.000 2.580 44 S HA 0.116 4.585 4.470 -0.002 0.000 0.274 44 S C 0.260 174.862 174.600 0.004 0.000 1.329 44 S CA -0.094 58.110 58.200 0.006 0.000 1.036 44 S CB 0.735 63.939 63.200 0.006 0.000 0.919 44 S HN 0.719 nan 8.310 nan 0.000 0.515 45 Q N 1.663 121.466 119.800 0.004 0.000 2.189 45 Q HA 0.245 4.584 4.340 -0.002 0.000 0.223 45 Q C -0.229 175.773 176.000 0.003 0.000 0.828 45 Q CA 0.124 55.929 55.803 0.003 0.000 0.967 45 Q CB 0.503 29.243 28.738 0.003 0.000 1.139 45 Q HN 0.920 nan 8.270 nan 0.000 0.497 46 E N -0.721 119.481 120.200 0.004 0.000 2.433 46 E HA 0.413 4.762 4.350 -0.002 0.000 0.278 46 E C -1.252 175.351 176.600 0.004 0.000 0.976 46 E CA -0.805 55.598 56.400 0.004 0.000 0.793 46 E CB 1.250 30.954 29.700 0.005 0.000 1.311 46 E HN -0.266 nan 8.360 nan 0.000 0.460 47 D N 1.053 121.456 120.400 0.004 0.000 2.304 47 D HA 0.129 4.768 4.640 -0.002 0.000 0.247 47 D C 0.087 176.390 176.300 0.005 0.000 1.089 47 D CA 0.268 54.271 54.000 0.004 0.000 0.910 47 D CB 0.752 41.554 40.800 0.003 0.000 1.199 47 D HN 0.704 nan 8.370 nan 0.000 0.426 48 N N 0.813 119.516 118.700 0.005 0.000 2.783 48 N HA -0.209 4.530 4.740 -0.002 0.000 0.247 48 N C -1.226 174.288 175.510 0.007 0.000 1.089 48 N CA 0.052 53.106 53.050 0.006 0.000 0.690 48 N CB -1.308 37.183 38.487 0.006 0.000 0.991 48 N HN 0.309 nan 8.380 nan 0.000 0.552 49 L N 0.710 121.938 121.223 0.008 0.000 2.313 49 L HA 0.410 4.749 4.340 -0.002 0.000 0.282 49 L C 1.285 178.162 176.870 0.012 0.000 1.092 49 L CA 0.395 55.240 54.840 0.010 0.000 0.831 49 L CB 0.741 42.806 42.059 0.010 0.000 1.159 49 L HN 0.269 nan 8.230 nan 0.000 0.442 50 R N 1.647 122.155 120.500 0.013 0.000 2.369 50 R HA 0.289 4.628 4.340 -0.002 0.000 0.210 50 R C -0.410 175.902 176.300 0.019 0.000 0.881 50 R CA 0.555 56.664 56.100 0.015 0.000 1.031 50 R CB 0.533 30.841 30.300 0.013 0.000 1.184 50 R HN 0.750 nan 8.270 nan 0.000 0.581 51 S N 0.897 116.608 115.700 0.019 0.000 2.533 51 S HA 0.560 5.029 4.470 -0.002 0.000 0.271 51 S C -0.940 173.672 174.600 0.021 0.000 1.143 51 S CA -1.098 57.116 58.200 0.023 0.000 0.891 51 S CB 1.917 65.132 63.200 0.025 0.000 1.105 51 S HN 0.063 nan 8.310 nan 0.000 0.468 52 L N 0.281 121.518 121.223 0.023 0.000 2.309 52 L HA 0.953 5.292 4.340 -0.002 0.000 0.261 52 L C -1.078 175.804 176.870 0.020 0.000 1.021 52 L CA -1.175 53.676 54.840 0.018 0.000 0.823 52 L CB 0.586 42.654 42.059 0.015 0.000 1.366 52 L HN 0.571 nan 8.230 nan 0.000 0.423 53 V N 2.295 122.218 119.914 0.015 0.000 2.495 53 V HA 0.574 4.692 4.120 -0.002 0.000 0.298 53 V C 0.298 176.395 176.094 0.005 0.000 1.031 53 V CA -0.426 61.882 62.300 0.014 0.000 0.871 53 V CB 1.937 33.768 31.823 0.013 0.000 0.988 53 V HN 0.666 nan 8.190 nan 0.000 0.432 54 L N 2.482 123.705 121.223 -0.000 0.000 2.313 54 L HA 0.637 4.976 4.340 -0.002 0.000 0.268 54 L C -0.365 176.495 176.870 -0.016 0.000 1.010 54 L CA -0.898 53.933 54.840 -0.014 0.000 0.814 54 L CB 1.772 43.813 42.059 -0.030 0.000 1.304 54 L HN 0.516 nan 8.230 nan 0.000 0.441 55 D N 0.878 121.265 120.400 -0.023 0.000 2.255 55 D HA 0.401 5.040 4.640 -0.002 0.000 0.249 55 D C -0.250 176.027 176.300 -0.037 0.000 1.078 55 D CA 0.217 54.203 54.000 -0.023 0.000 0.896 55 D CB 1.883 42.673 40.800 -0.016 0.000 1.194 55 D HN 0.607 nan 8.370 nan 0.000 0.429 56 T N -1.345 113.192 114.554 -0.029 0.000 2.883 56 T HA 0.605 4.954 4.350 -0.002 0.000 0.301 56 T C -0.718 173.974 174.700 -0.014 0.000 1.158 56 T CA -1.077 61.004 62.100 -0.031 0.000 1.007 56 T CB 2.641 71.495 68.868 -0.023 0.000 1.186 56 T HN 0.291 nan 8.240 nan 0.000 0.499 57 K N 1.013 121.411 120.400 -0.004 0.000 2.615 57 K HA 0.366 4.685 4.320 -0.002 0.000 0.249 57 K C -0.982 175.634 176.600 0.027 0.000 0.977 57 K CA -0.500 55.797 56.287 0.016 0.000 0.833 57 K CB 0.802 33.321 32.500 0.033 0.000 1.208 57 K HN 0.752 nan 8.250 nan 0.000 0.443 58 D N 2.727 123.144 120.400 0.029 0.000 2.701 58 D HA -0.219 4.420 4.640 -0.002 0.000 0.235 58 D C -0.460 175.866 176.300 0.043 0.000 1.155 58 D CA 1.060 55.081 54.000 0.034 0.000 0.649 58 D CB -0.757 40.065 40.800 0.036 0.000 1.050 58 D HN 0.454 nan 8.370 nan 0.000 0.425 59 L N 0.125 121.373 121.223 0.042 0.000 2.325 59 L HA 0.302 4.641 4.340 -0.002 0.000 0.279 59 L C 0.955 177.869 176.870 0.072 0.000 1.054 59 L CA -0.295 54.584 54.840 0.063 0.000 0.804 59 L CB 1.597 43.678 42.059 0.037 0.000 1.200 59 L HN -0.197 nan 8.230 nan 0.000 0.436 60 T N 4.043 118.651 114.554 0.091 0.000 2.733 60 T HA 0.414 4.763 4.350 -0.002 0.000 0.294 60 T C 0.012 174.767 174.700 0.092 0.000 0.956 60 T CA -0.357 61.790 62.100 0.079 0.000 0.987 60 T CB 0.530 69.431 68.868 0.054 0.000 0.920 60 T HN 0.147 nan 8.240 nan 0.000 0.470 61 I N 3.757 124.378 120.570 0.085 0.000 2.304 61 I HA 0.238 4.407 4.170 -0.002 0.000 0.291 61 I C 1.375 177.538 176.117 0.077 0.000 1.018 61 I CA -0.372 60.954 61.300 0.043 0.000 1.260 61 I CB 1.120 39.077 38.000 -0.072 0.000 1.390 61 I HN 0.774 nan 8.210 nan 0.000 0.475 62 E N 6.702 126.926 120.200 0.041 0.000 2.033 62 E HA -0.040 4.309 4.350 -0.002 0.000 0.189 62 E C 0.131 176.788 176.600 0.094 0.000 0.979 62 E CA 1.026 57.460 56.400 0.057 0.000 0.802 62 E CB 0.687 30.394 29.700 0.011 0.000 0.763 62 E HN 0.708 nan 8.360 nan 0.000 0.449 63 K N -1.412 119.007 120.400 0.031 0.000 2.575 63 K HA 0.408 4.727 4.320 -0.002 0.000 0.279 63 K C -1.401 175.165 176.600 -0.057 0.000 0.969 63 K CA -0.779 55.547 56.287 0.064 0.000 0.868 63 K CB 1.991 34.537 32.500 0.078 0.000 1.457 63 K HN -0.174 nan 8.250 nan 0.000 0.426 64 V N 2.000 121.901 119.914 -0.022 0.000 2.350 64 V HA 0.314 4.433 4.120 -0.002 0.000 0.285 64 V C -0.685 175.433 176.094 0.040 0.000 1.014 64 V CA -0.776 61.496 62.300 -0.045 0.000 0.831 64 V CB 1.384 33.155 31.823 -0.087 0.000 1.000 64 V HN 0.569 nan 8.190 nan 0.000 0.433 65 V N 6.761 126.692 119.914 0.029 0.000 2.427 65 V HA 0.558 4.677 4.120 -0.002 0.000 0.286 65 V C -0.146 175.971 176.094 0.038 0.000 1.034 65 V CA -0.396 61.928 62.300 0.040 0.000 0.893 65 V CB 1.836 33.681 31.823 0.037 0.000 0.982 65 V HN 0.680 nan 8.190 nan 0.000 0.452 66 I N 4.121 124.715 120.570 0.039 0.000 2.499 66 I HA 0.455 4.623 4.170 -0.002 0.000 0.288 66 I C -0.161 175.974 176.117 0.031 0.000 1.048 66 I CA -0.746 60.575 61.300 0.035 0.000 1.062 66 I CB 1.938 39.959 38.000 0.035 0.000 1.238 66 I HN 0.615 nan 8.210 nan 0.000 0.426 67 N N 5.072 123.789 118.700 0.029 0.000 2.696 67 N HA -0.197 4.542 4.740 -0.002 0.000 0.256 67 N C 0.954 176.478 175.510 0.023 0.000 1.031 67 N CA 1.293 54.358 53.050 0.024 0.000 0.730 67 N CB -0.747 37.752 38.487 0.020 0.000 0.894 67 N HN 1.206 nan 8.380 nan 0.000 0.544 68 G N -1.556 107.260 108.800 0.026 0.000 2.257 68 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.267 68 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.267 68 G C 0.001 174.916 174.900 0.026 0.000 0.984 68 G CA 0.899 46.013 45.100 0.024 0.000 0.626 68 G HN 0.509 nan 8.290 nan 0.000 0.540 69 Q N 0.497 120.314 119.800 0.028 0.000 2.301 69 Q HA 0.540 4.879 4.340 -0.002 0.000 0.267 69 Q C -0.010 176.013 176.000 0.039 0.000 1.035 69 Q CA -0.509 55.312 55.803 0.030 0.000 0.856 69 Q CB 1.310 30.064 28.738 0.027 0.000 1.337 69 Q HN 0.632 nan 8.270 nan 0.000 0.450 70 E N 0.789 121.016 120.200 0.044 0.000 2.313 70 E HA 0.364 4.713 4.350 -0.002 0.000 0.276 70 E C -0.112 176.529 176.600 0.069 0.000 1.031 70 E CA -0.447 55.991 56.400 0.063 0.000 0.857 70 E CB 1.307 31.047 29.700 0.067 0.000 1.040 70 E HN 0.388 nan 8.360 nan 0.000 0.408 71 V N -0.231 119.741 119.914 0.097 0.000 3.158 71 V HA 0.480 4.599 4.120 -0.002 0.000 0.315 71 V C -0.246 175.934 176.094 0.143 0.000 1.148 71 V CA -1.172 61.186 62.300 0.096 0.000 1.042 71 V CB 1.648 33.521 31.823 0.084 0.000 1.101 71 V HN 0.597 nan 8.190 nan 0.000 0.448 72 K N 1.135 121.594 120.400 0.099 0.000 2.270 72 K HA 0.488 4.806 4.320 -0.002 0.000 0.276 72 K C -1.278 175.418 176.600 0.159 0.000 1.023 72 K CA -0.277 56.048 56.287 0.064 0.000 0.955 72 K CB 0.770 33.279 32.500 0.015 0.000 0.975 72 K HN 0.976 nan 8.250 nan 0.000 0.471 73 Y N -0.349 119.958 120.300 0.012 0.000 2.581 73 Y HA 0.652 5.201 4.550 -0.002 0.000 0.337 73 Y C -1.866 174.040 175.900 0.010 0.000 1.108 73 Y CA -1.204 56.903 58.100 0.012 0.000 1.033 73 Y CB 1.139 39.609 38.460 0.016 0.000 1.318 73 Y HN 0.540 nan 8.280 nan 0.000 0.459 74 A N 3.765 126.662 122.820 0.128 0.000 2.374 74 A HA 0.744 5.063 4.320 -0.002 0.000 0.305 74 A C -1.782 175.876 177.584 0.122 0.000 1.053 74 A CA -0.904 51.157 52.037 0.040 0.000 0.726 74 A CB 1.145 20.145 19.000 -0.001 0.000 1.229 74 A HN 0.822 nan 8.150 nan 0.000 0.431 75 L N 3.091 124.379 121.223 0.108 0.000 2.257 75 L HA 0.515 4.854 4.340 -0.002 0.000 0.290 75 L C 1.151 178.047 176.870 0.044 0.000 1.044 75 L CA -0.504 54.392 54.840 0.093 0.000 0.810 75 L CB 1.278 43.401 42.059 0.108 0.000 1.193 75 L HN 0.897 nan 8.230 nan 0.000 0.425 76 G N 2.089 110.909 108.800 0.032 0.000 2.621 76 G HA2 0.301 4.260 3.960 -0.002 0.000 0.271 76 G HA3 0.301 4.260 3.960 -0.002 0.000 0.271 76 G C -0.256 174.649 174.900 0.009 0.000 1.236 76 G CA -0.519 44.590 45.100 0.015 0.000 0.958 76 G HN 0.723 nan 8.290 nan 0.000 0.512 77 E N -0.226 119.975 120.200 0.001 0.000 2.392 77 E HA 0.179 4.527 4.350 -0.002 0.000 0.264 77 E C 0.557 177.150 176.600 -0.010 0.000 1.024 77 E CA -0.501 55.898 56.400 -0.003 0.000 0.903 77 E CB 0.778 30.475 29.700 -0.005 0.000 0.963 77 E HN 0.430 nan 8.360 nan 0.000 0.432 78 R N 2.014 122.508 120.500 -0.011 0.000 2.590 78 R HA -0.011 4.327 4.340 -0.002 0.000 0.274 78 R C -0.542 175.734 176.300 -0.040 0.000 1.061 78 R CA 0.047 56.134 56.100 -0.022 0.000 1.081 78 R CB 0.431 30.724 30.300 -0.011 0.000 0.984 78 R HN 0.699 nan 8.270 nan 0.000 0.448 79 Q N 3.175 122.931 119.800 -0.074 0.000 2.644 79 Q HA 0.125 4.464 4.340 -0.002 0.000 0.245 79 Q C 0.480 176.373 176.000 -0.179 0.000 1.064 79 Q CA -0.175 55.562 55.803 -0.111 0.000 0.860 79 Q CB 1.386 30.046 28.738 -0.130 0.000 1.145 79 Q HN 1.040 nan 8.270 nan 0.000 0.515 80 S N 0.712 116.352 115.700 -0.099 0.000 4.108 80 S HA -0.422 4.047 4.470 -0.002 0.000 0.550 80 S C 1.083 175.640 174.600 -0.071 0.000 1.916 80 S CA 2.052 60.219 58.200 -0.055 0.000 4.207 80 S CB -1.310 61.887 63.200 -0.005 0.000 0.522 80 S HN 0.798 nan 8.310 nan 0.000 0.534 81 Y N 1.244 121.551 120.300 0.012 0.000 2.439 81 Y HA 0.345 4.894 4.550 -0.002 0.000 0.292 81 Y C 2.210 178.102 175.900 -0.012 0.000 1.130 81 Y CA 0.708 58.812 58.100 0.006 0.000 1.254 81 Y CB -0.630 37.830 38.460 -0.001 0.000 1.000 81 Y HN 0.508 nan 8.280 nan 0.000 0.554 82 K N 0.968 121.057 120.400 -0.518 0.000 2.217 82 K HA 0.223 4.542 4.320 -0.002 0.000 0.202 82 K C 1.304 177.831 176.600 -0.122 0.000 1.051 82 K CA 0.677 56.786 56.287 -0.297 0.000 0.952 82 K CB -0.346 31.928 32.500 -0.377 0.000 0.736 82 K HN 0.606 nan 8.250 nan 0.000 0.453 83 G N 0.412 109.153 108.800 -0.099 0.000 2.568 83 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.222 83 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.222 83 G C -0.854 174.019 174.900 -0.044 0.000 1.321 83 G CA -0.490 44.583 45.100 -0.044 0.000 0.893 83 G HN 0.140 nan 8.290 nan 0.000 0.569 84 S N 2.818 118.505 115.700 -0.021 0.000 2.478 84 S HA 0.710 5.179 4.470 -0.002 0.000 0.312 84 S C -2.536 172.061 174.600 -0.005 0.000 1.094 84 S CA -0.740 57.453 58.200 -0.011 0.000 1.081 84 S CB 2.520 65.723 63.200 0.006 0.000 1.007 84 S HN 0.745 nan 8.310 nan 0.000 0.475 85 P HA 0.123 nan 4.420 nan 0.000 0.271 85 P C -0.970 176.344 177.300 0.023 0.000 1.216 85 P CA -0.247 62.855 63.100 0.003 0.000 0.771 85 P CB 0.455 32.156 31.700 0.001 0.000 0.864 86 M N 2.917 122.532 119.600 0.025 0.000 2.044 86 M HA 0.254 4.733 4.480 -0.002 0.000 0.333 86 M C -0.176 176.157 176.300 0.055 0.000 1.004 86 M CA -0.560 54.771 55.300 0.052 0.000 0.954 86 M CB 0.755 33.371 32.600 0.025 0.000 1.468 86 M HN 0.281 nan 8.290 nan 0.000 0.414 87 E N 5.026 125.273 120.200 0.077 0.000 2.227 87 E HA 0.447 4.796 4.350 -0.002 0.000 0.282 87 E C -1.459 175.202 176.600 0.101 0.000 1.015 87 E CA -0.371 56.069 56.400 0.067 0.000 0.823 87 E CB 1.066 30.796 29.700 0.051 0.000 1.081 87 E HN 0.733 nan 8.360 nan 0.000 0.396 88 I N 3.309 123.925 120.570 0.077 0.000 2.418 88 I HA 0.186 4.355 4.170 -0.002 0.000 0.287 88 I C -0.416 175.741 176.117 0.067 0.000 1.008 88 I CA -0.697 60.657 61.300 0.091 0.000 1.104 88 I CB 2.054 40.089 38.000 0.058 0.000 1.264 88 I HN 0.389 nan 8.210 nan 0.000 0.438 89 S N 6.923 122.668 115.700 0.074 0.000 2.489 89 S HA 0.492 4.961 4.470 -0.002 0.000 0.277 89 S C -0.111 174.516 174.600 0.046 0.000 1.230 89 S CA -0.565 57.665 58.200 0.051 0.000 1.053 89 S CB 0.515 63.741 63.200 0.044 0.000 0.955 89 S HN 0.325 nan 8.310 nan 0.000 0.488 90 L N 5.708 126.952 121.223 0.034 0.000 2.326 90 L HA 0.312 4.651 4.340 -0.002 0.000 0.278 90 L C -1.014 175.872 176.870 0.026 0.000 1.092 90 L CA -1.760 53.098 54.840 0.030 0.000 0.810 90 L CB 0.651 42.724 42.059 0.024 0.000 1.153 90 L HN 0.456 nan 8.230 nan 0.000 0.439 91 P HA -0.065 nan 4.420 nan 0.000 0.219 91 P C 0.096 177.406 177.300 0.017 0.000 1.150 91 P CA 1.204 64.317 63.100 0.021 0.000 0.814 91 P CB 0.207 31.921 31.700 0.022 0.000 0.787 92 I N -4.039 116.540 120.570 0.016 0.000 2.569 92 I HA 0.729 4.898 4.170 -0.002 0.000 0.296 92 I C -0.632 175.492 176.117 0.012 0.000 1.028 92 I CA -1.926 59.382 61.300 0.013 0.000 1.082 92 I CB 2.375 40.381 38.000 0.011 0.000 1.264 92 I HN -0.277 nan 8.210 nan 0.000 0.429 93 A N 7.300 130.126 122.820 0.010 0.000 2.396 93 A HA 0.526 4.845 4.320 -0.002 0.000 0.279 93 A C -0.060 177.529 177.584 0.008 0.000 1.165 93 A CA -0.381 51.662 52.037 0.010 0.000 0.824 93 A CB 0.077 19.081 19.000 0.008 0.000 1.100 93 A HN 0.765 nan 8.150 nan 0.000 0.516 94 L N 2.762 123.991 121.223 0.009 0.000 2.417 94 L HA 0.343 4.682 4.340 -0.002 0.000 0.268 94 L C 0.990 177.863 176.870 0.006 0.000 1.158 94 L CA -0.212 54.633 54.840 0.008 0.000 0.819 94 L CB 1.353 43.417 42.059 0.009 0.000 1.112 94 L HN 0.914 nan 8.230 nan 0.000 0.458 95 S N 1.446 117.149 115.700 0.004 0.000 2.739 95 S HA 0.430 4.899 4.470 -0.002 0.000 0.306 95 S C -0.532 174.069 174.600 0.002 0.000 1.115 95 S CA -1.165 57.037 58.200 0.003 0.000 0.985 95 S CB 1.392 64.593 63.200 0.002 0.000 1.133 95 S HN 0.435 nan 8.310 nan 0.000 0.541 96 K N 1.989 122.390 120.400 0.001 0.000 2.511 96 K HA -0.021 4.298 4.320 -0.002 0.000 0.277 96 K C 0.148 176.748 176.600 -0.001 0.000 1.025 96 K CA 0.621 56.908 56.287 0.001 0.000 1.112 96 K CB -0.308 32.192 32.500 -0.000 0.000 0.859 96 K HN 0.640 nan 8.250 nan 0.000 0.485 97 N N 0.944 119.644 118.700 -0.001 0.000 2.936 97 N HA -0.224 4.515 4.740 -0.002 0.000 0.236 97 N C -0.280 175.228 175.510 -0.003 0.000 0.930 97 N CA 0.992 54.040 53.050 -0.003 0.000 0.966 97 N CB -0.598 37.885 38.487 -0.006 0.000 1.090 97 N HN 0.713 nan 8.380 nan 0.000 0.592 98 Q N 1.298 121.097 119.800 -0.001 0.000 2.293 98 Q HA 0.240 4.578 4.340 -0.002 0.000 0.251 98 Q C -0.232 175.770 176.000 0.003 0.000 0.930 98 Q CA -0.111 55.692 55.803 0.000 0.000 0.893 98 Q CB 0.722 29.461 28.738 0.001 0.000 1.215 98 Q HN 0.261 nan 8.270 nan 0.000 0.425 99 E N 3.229 123.431 120.200 0.004 0.000 2.272 99 E HA 0.475 4.824 4.350 -0.002 0.000 0.269 99 E C -1.056 175.550 176.600 0.011 0.000 0.877 99 E CA -0.921 55.483 56.400 0.008 0.000 0.755 99 E CB 1.241 30.946 29.700 0.008 0.000 1.192 99 E HN 0.467 nan 8.360 nan 0.000 0.422 100 I N -0.386 120.193 120.570 0.016 0.000 2.750 100 I HA 0.541 4.710 4.170 -0.002 0.000 0.308 100 I C -0.536 175.598 176.117 0.028 0.000 1.016 100 I CA -1.415 59.897 61.300 0.020 0.000 1.098 100 I CB 1.618 39.630 38.000 0.021 0.000 1.279 100 I HN 0.385 nan 8.210 nan 0.000 0.454 101 V N 5.655 125.589 119.914 0.032 0.000 2.357 101 V HA 0.582 4.701 4.120 -0.002 0.000 0.284 101 V C -0.548 175.573 176.094 0.045 0.000 1.018 101 V CA -0.398 61.929 62.300 0.046 0.000 0.841 101 V CB 0.637 32.490 31.823 0.051 0.000 0.991 101 V HN 0.645 nan 8.190 nan 0.000 0.437 102 I N 6.202 126.799 120.570 0.045 0.000 2.330 102 I HA 0.487 4.656 4.170 -0.002 0.000 0.289 102 I C 0.073 176.215 176.117 0.042 0.000 1.001 102 I CA -0.290 61.031 61.300 0.036 0.000 1.193 102 I CB 1.585 39.598 38.000 0.023 0.000 1.345 102 I HN 0.641 nan 8.210 nan 0.000 0.461 103 E N 7.639 127.866 120.200 0.044 0.000 2.134 103 E HA 0.510 4.858 4.350 -0.002 0.000 0.278 103 E C -1.153 175.468 176.600 0.034 0.000 0.959 103 E CA -0.578 55.854 56.400 0.053 0.000 0.783 103 E CB 1.198 30.936 29.700 0.063 0.000 1.095 103 E HN 0.527 nan 8.360 nan 0.000 0.399 104 I N 3.433 124.032 120.570 0.048 0.000 2.389 104 I HA 0.181 4.350 4.170 -0.002 0.000 0.288 104 I C -0.277 175.914 176.117 0.123 0.000 0.999 104 I CA -0.675 60.645 61.300 0.035 0.000 1.129 104 I CB 1.956 39.955 38.000 -0.002 0.000 1.288 104 I HN 0.375 nan 8.210 nan 0.000 0.444 105 S N 6.976 122.702 115.700 0.043 0.000 2.474 105 S HA 0.536 5.005 4.470 -0.002 0.000 0.276 105 S C -0.492 174.129 174.600 0.035 0.000 1.227 105 S CA -0.386 57.812 58.200 -0.004 0.000 1.050 105 S CB 0.094 63.272 63.200 -0.038 0.000 0.939 105 S HN 0.452 nan 8.310 nan 0.000 0.490 106 F N 0.576 120.496 119.950 -0.050 0.000 2.613 106 F HA 0.801 5.327 4.527 -0.002 0.000 0.314 106 F C -0.622 175.162 175.800 -0.026 0.000 1.075 106 F CA -1.152 56.820 58.000 -0.046 0.000 0.945 106 F CB 1.377 40.345 39.000 -0.054 0.000 1.310 106 F HN 0.419 nan 8.300 nan 0.000 0.467 107 E N 1.193 121.464 120.200 0.118 0.000 2.272 107 E HA 0.396 4.745 4.350 -0.002 0.000 0.269 107 E C -1.234 175.482 176.600 0.193 0.000 0.877 107 E CA -0.941 55.495 56.400 0.061 0.000 0.755 107 E CB 2.178 31.869 29.700 -0.015 0.000 1.192 107 E HN 0.909 nan 8.360 nan 0.000 0.422 108 T N 0.710 115.388 114.554 0.207 0.000 2.904 108 T HA 0.270 4.619 4.350 -0.002 0.000 0.290 108 T C 0.450 175.209 174.700 0.098 0.000 1.018 108 T CA -0.723 61.484 62.100 0.178 0.000 1.075 108 T CB 1.598 70.596 68.868 0.216 0.000 0.986 108 T HN 0.248 nan 8.240 nan 0.000 0.523 109 S N 2.108 117.855 115.700 0.078 0.000 2.580 109 S HA 0.311 4.780 4.470 -0.002 0.000 0.274 109 S C -1.522 173.100 174.600 0.035 0.000 1.329 109 S CA -1.649 56.571 58.200 0.033 0.000 1.036 109 S CB 0.370 63.587 63.200 0.028 0.000 0.919 109 S HN 0.597 nan 8.310 nan 0.000 0.515 110 P HA 0.017 nan 4.420 nan 0.000 0.222 110 P C 0.153 177.459 177.300 0.009 0.000 1.147 110 P CA 0.952 63.969 63.100 -0.139 0.000 0.790 110 P CB 0.115 31.666 31.700 -0.248 0.000 0.780 111 K N -0.603 119.805 120.400 0.012 0.000 2.551 111 K HA 0.127 4.446 4.320 -0.002 0.000 0.204 111 K C 0.389 177.007 176.600 0.029 0.000 1.033 111 K CA -0.056 56.242 56.287 0.018 0.000 1.187 111 K CB -0.728 31.773 32.500 0.002 0.000 0.900 111 K HN -0.055 nan 8.250 nan 0.000 0.499 112 S N 0.754 116.494 115.700 0.067 0.000 2.544 112 S HA -0.051 4.418 4.470 -0.002 0.000 0.290 112 S C 1.322 175.905 174.600 -0.029 0.000 1.276 112 S CA 0.036 58.264 58.200 0.046 0.000 1.075 112 S CB 0.358 63.608 63.200 0.084 0.000 0.849 112 S HN 0.485 nan 8.310 nan 0.000 0.494 113 S N 4.243 119.926 115.700 -0.029 0.000 2.515 113 S HA 0.036 4.505 4.470 -0.002 0.000 0.231 113 S C 1.656 176.084 174.600 -0.286 0.000 0.987 113 S CA 0.423 58.542 58.200 -0.134 0.000 0.936 113 S CB -0.293 62.901 63.200 -0.010 0.000 0.766 113 S HN 0.911 nan 8.310 nan 0.000 0.528 114 A N 0.781 123.523 122.820 -0.130 0.000 2.123 114 A HA 0.513 4.832 4.320 -0.002 0.000 0.214 114 A C 0.750 178.257 177.584 -0.128 0.000 1.152 114 A CA 0.106 52.090 52.037 -0.088 0.000 0.728 114 A CB -0.167 18.848 19.000 0.025 0.000 0.814 114 A HN 0.546 nan 8.150 nan 0.000 0.464 115 L N -0.672 120.417 121.223 -0.224 0.000 2.354 115 L HA 0.480 4.819 4.340 -0.002 0.000 0.269 115 L C -0.301 176.260 176.870 -0.516 0.000 1.005 115 L CA -0.553 54.064 54.840 -0.371 0.000 0.819 115 L CB 1.981 43.817 42.059 -0.372 0.000 1.311 115 L HN 0.231 nan 8.230 nan 0.000 0.423 116 Q N 1.408 120.758 119.800 -0.751 0.000 2.331 116 Q HA 0.345 4.684 4.340 -0.002 0.000 0.267 116 Q C -1.930 173.787 176.000 -0.472 0.000 1.006 116 Q CA -0.649 54.795 55.803 -0.598 0.000 0.818 116 Q CB 1.573 29.901 28.738 -0.682 0.000 1.276 116 Q HN 0.490 nan 8.270 nan 0.000 0.450 117 W N 4.720 125.930 121.300 -0.150 0.000 2.316 117 W HA 0.392 5.050 4.660 -0.002 0.000 0.308 117 W C -1.029 175.530 176.519 0.066 0.000 1.106 117 W CA -0.493 56.851 57.345 -0.002 0.000 1.262 117 W CB 0.710 30.167 29.460 -0.005 0.000 1.233 117 W HN 0.428 nan 8.180 nan 0.000 0.447 118 L N 3.511 124.946 121.223 0.353 0.000 2.309 118 L HA 0.473 4.812 4.340 -0.002 0.000 0.282 118 L C 1.031 178.069 176.870 0.280 0.000 1.036 118 L CA -0.624 54.378 54.840 0.270 0.000 0.806 118 L CB 0.987 43.187 42.059 0.234 0.000 1.220 118 L HN 0.447 nan 8.230 nan 0.000 0.429 119 T N -0.144 114.523 114.554 0.188 0.000 2.813 119 T HA 0.254 4.602 4.350 -0.002 0.000 0.297 119 T C -1.887 172.880 174.700 0.112 0.000 1.036 119 T CA -1.353 60.831 62.100 0.140 0.000 1.044 119 T CB 0.716 69.636 68.868 0.088 0.000 0.993 119 T HN 0.430 nan 8.240 nan 0.000 0.535 120 P HA -0.103 nan 4.420 nan 0.000 0.218 120 P C 1.533 178.858 177.300 0.043 0.000 1.148 120 P CA 0.883 64.013 63.100 0.049 0.000 0.822 120 P CB -0.005 31.695 31.700 -0.000 0.000 0.784 121 E N 0.150 120.371 120.200 0.036 0.000 2.268 121 E HA -0.190 4.159 4.350 -0.002 0.000 0.195 121 E C 1.486 178.110 176.600 0.040 0.000 0.995 121 E CA 0.981 57.399 56.400 0.029 0.000 0.836 121 E CB -0.897 28.816 29.700 0.020 0.000 0.763 121 E HN 0.464 nan 8.360 nan 0.000 0.491 122 Q N 1.102 120.935 119.800 0.056 0.000 2.403 122 Q HA 0.029 4.368 4.340 -0.002 0.000 0.203 122 Q C 0.643 176.670 176.000 0.044 0.000 0.932 122 Q CA 0.650 56.489 55.803 0.060 0.000 0.945 122 Q CB 0.377 29.165 28.738 0.083 0.000 1.045 122 Q HN 0.344 nan 8.270 nan 0.000 0.511 123 T N -4.596 109.986 114.554 0.047 0.000 2.937 123 T HA 0.306 4.655 4.350 -0.002 0.000 0.283 123 T C 1.038 175.758 174.700 0.033 0.000 1.012 123 T CA -0.676 61.443 62.100 0.033 0.000 0.997 123 T CB 1.688 70.612 68.868 0.094 0.000 1.136 123 T HN -0.172 nan 8.240 nan 0.000 0.551 124 S N 0.077 115.796 115.700 0.032 0.000 2.406 124 S HA 0.107 4.576 4.470 -0.002 0.000 0.228 124 S C 2.121 176.748 174.600 0.045 0.000 1.020 124 S CA 0.904 59.125 58.200 0.035 0.000 0.965 124 S CB -0.680 62.541 63.200 0.035 0.000 0.798 124 S HN 0.947 nan 8.310 nan 0.000 0.488 125 G N 0.572 109.411 108.800 0.065 0.000 2.595 125 G HA2 0.047 4.006 3.960 -0.002 0.000 0.213 125 G HA3 0.047 4.006 3.960 -0.002 0.000 0.213 125 G C 0.476 175.396 174.900 0.033 0.000 1.141 125 G CA 0.160 45.299 45.100 0.064 0.000 0.806 125 G HN 0.243 nan 8.290 nan 0.000 0.530 126 K N -0.715 119.702 120.400 0.029 0.000 3.547 126 K HA -0.155 4.164 4.320 -0.002 0.000 0.309 126 K C 1.052 177.626 176.600 -0.045 0.000 1.324 126 K CA 1.569 57.857 56.287 0.002 0.000 0.988 126 K CB -1.244 31.256 32.500 -0.001 0.000 1.261 126 K HN 0.453 nan 8.250 nan 0.000 0.444 127 E N 0.015 120.161 120.200 -0.089 0.000 2.372 127 E HA 0.108 4.457 4.350 -0.002 0.000 0.201 127 E C 0.341 176.665 176.600 -0.459 0.000 0.938 127 E CA 0.585 56.818 56.400 -0.278 0.000 0.944 127 E CB 0.342 29.827 29.700 -0.358 0.000 0.937 127 E HN 0.437 nan 8.360 nan 0.000 0.495 128 H N 0.265 119.330 119.070 -0.008 0.000 2.690 128 H HA 0.332 4.887 4.556 -0.002 0.000 0.368 128 H C -2.170 173.122 175.328 -0.059 0.000 1.150 128 H CA -1.938 54.076 56.048 -0.057 0.000 1.174 128 H CB 2.063 31.789 29.762 -0.060 0.000 1.684 128 H HN -0.080 nan 8.280 nan 0.000 0.538 129 P HA 0.115 nan 4.420 nan 0.000 0.286 129 P C -1.005 176.289 177.300 -0.009 0.000 1.293 129 P CA -0.052 62.997 63.100 -0.084 0.000 0.770 129 P CB 1.401 32.902 31.700 -0.332 0.000 1.206 130 Y N -1.057 119.314 120.300 0.119 0.000 2.521 130 Y HA 0.546 5.095 4.550 -0.002 0.000 0.332 130 Y C -1.725 174.404 175.900 0.383 0.000 1.121 130 Y CA -1.023 57.220 58.100 0.238 0.000 1.037 130 Y CB 1.432 39.994 38.460 0.170 0.000 1.330 130 Y HN 0.310 nan 8.280 nan 0.000 0.452 131 L N 7.020 128.442 121.223 0.330 0.000 2.422 131 L HA 0.850 5.189 4.340 -0.002 0.000 0.264 131 L C -1.986 174.920 176.870 0.060 0.000 0.984 131 L CA -0.744 54.071 54.840 -0.043 0.000 0.819 131 L CB 1.704 43.410 42.059 -0.589 0.000 1.330 131 L HN 0.488 nan 8.230 nan 0.000 0.410 132 F N 1.435 121.376 119.950 -0.016 0.000 2.631 132 F HA 0.893 5.419 4.527 -0.002 0.000 0.308 132 F C -0.767 175.062 175.800 0.049 0.000 1.097 132 F CA -0.525 57.507 58.000 0.053 0.000 0.952 132 F CB 1.163 40.290 39.000 0.211 0.000 1.307 132 F HN 0.587 nan 8.300 nan 0.000 0.450 133 S N 1.421 117.339 115.700 0.364 0.000 2.681 133 S HA 0.767 5.236 4.470 -0.002 0.000 0.299 133 S C -0.975 173.892 174.600 0.444 0.000 1.113 133 S CA -0.585 57.749 58.200 0.225 0.000 1.013 133 S CB 1.893 65.136 63.200 0.072 0.000 1.076 133 S HN 0.971 nan 8.310 nan 0.000 0.534 134 Q N 0.496 120.474 119.800 0.296 0.000 2.709 134 Q HA 0.420 4.759 4.340 -0.002 0.000 0.232 134 Q C -0.733 175.373 176.000 0.176 0.000 0.856 134 Q CA -0.462 55.513 55.803 0.287 0.000 0.788 134 Q CB 0.303 29.278 28.738 0.394 0.000 1.386 134 Q HN 0.777 nan 8.270 nan 0.000 0.453 135 C N 1.972 121.352 119.300 0.133 0.000 2.504 135 C HA 0.140 4.599 4.460 -0.002 0.000 0.279 135 C C 1.069 176.146 174.990 0.145 0.000 1.358 135 C CA 0.142 59.253 59.018 0.155 0.000 1.747 135 C CB -0.221 27.575 27.740 0.093 0.000 2.037 135 C HN 0.796 nan 8.230 nan 0.000 0.503 136 Q N 0.447 120.291 119.800 0.073 0.000 2.330 136 Q HA 0.298 4.637 4.340 -0.002 0.000 0.279 136 Q C 0.882 176.727 176.000 -0.257 0.000 1.024 136 Q CA 0.286 55.994 55.803 -0.158 0.000 0.900 136 Q CB 0.853 29.456 28.738 -0.225 0.000 1.221 136 Q HN 0.509 nan 8.270 nan 0.000 0.396 137 A N 5.080 127.561 122.820 -0.565 0.000 1.887 137 A HA 0.058 4.377 4.320 -0.002 0.000 0.212 137 A C 1.173 178.470 177.584 -0.478 0.000 1.198 137 A CA 0.871 52.295 52.037 -1.021 0.000 0.628 137 A CB 0.045 17.943 19.000 -1.835 0.000 0.847 137 A HN 0.821 nan 8.150 nan 0.000 0.449 138 I N -5.036 115.240 120.570 -0.490 0.000 2.944 138 I HA 0.442 4.611 4.170 -0.002 0.000 0.334 138 I C -0.022 175.870 176.117 -0.375 0.000 1.420 138 I CA -0.382 60.755 61.300 -0.272 0.000 0.856 138 I CB 0.160 38.053 38.000 -0.179 0.000 2.091 138 I HN 0.084 nan 8.210 nan 0.000 0.571 139 H N -0.152 118.912 119.070 -0.009 0.000 2.652 139 H HA 0.170 4.725 4.556 -0.002 0.000 0.274 139 H C 1.879 177.202 175.328 -0.009 0.000 1.021 139 H CA 0.118 56.165 56.048 -0.003 0.000 1.187 139 H CB 0.707 30.470 29.762 0.002 0.000 1.505 139 H HN 0.694 nan 8.280 nan 0.000 0.530 140 C N 2.304 121.646 119.300 0.070 0.000 2.413 140 C HA -0.149 4.310 4.460 -0.002 0.000 0.277 140 C C 3.003 177.970 174.990 -0.039 0.000 1.265 140 C CA 1.244 60.266 59.018 0.006 0.000 1.752 140 C CB -0.687 27.049 27.740 -0.007 0.000 1.998 140 C HN 0.648 nan 8.230 nan 0.000 0.489 141 R N 1.102 121.587 120.500 -0.025 0.000 2.261 141 R HA -0.057 4.282 4.340 -0.002 0.000 0.236 141 R C 1.708 177.983 176.300 -0.042 0.000 1.141 141 R CA 1.795 57.866 56.100 -0.048 0.000 1.001 141 R CB -0.640 29.644 30.300 -0.026 0.000 0.866 141 R HN 0.517 nan 8.270 nan 0.000 0.468 142 A N 0.577 123.399 122.820 0.003 0.000 2.275 142 A HA 0.262 4.580 4.320 -0.002 0.000 0.212 142 A C 1.676 179.258 177.584 -0.003 0.000 1.201 142 A CA 0.026 52.076 52.037 0.022 0.000 0.843 142 A CB -0.001 19.048 19.000 0.082 0.000 0.873 142 A HN 0.338 nan 8.150 nan 0.000 0.492 143 I N -1.180 119.352 120.570 -0.062 0.000 3.718 143 I HA 0.219 4.388 4.170 -0.002 0.000 0.297 143 I C -0.260 175.665 176.117 -0.320 0.000 1.220 143 I CA 0.274 61.517 61.300 -0.096 0.000 1.381 143 I CB 0.573 38.516 38.000 -0.095 0.000 1.238 143 I HN 0.344 nan 8.210 nan 0.000 0.448 144 L N -3.279 117.699 121.223 -0.409 0.000 2.653 144 L HA 0.635 4.974 4.340 -0.002 0.000 0.257 144 L C -3.248 173.386 176.870 -0.394 0.000 0.969 144 L CA -1.928 52.478 54.840 -0.724 0.000 0.869 144 L CB 0.409 41.903 42.059 -0.942 0.000 1.439 144 L HN -0.290 nan 8.230 nan 0.000 0.414 145 P HA 0.435 nan 4.420 nan 0.000 0.268 145 P C -0.796 176.410 177.300 -0.155 0.000 1.204 145 P CA -0.162 62.825 63.100 -0.189 0.000 0.768 145 P CB 0.559 32.167 31.700 -0.152 0.000 0.842 146 C N 0.483 119.722 119.300 -0.101 0.000 3.275 146 C HA 0.353 4.812 4.460 -0.002 0.000 0.340 146 C C -0.910 174.056 174.990 -0.040 0.000 1.366 146 C CA -0.931 58.042 59.018 -0.075 0.000 1.227 146 C CB 0.736 28.422 27.740 -0.089 0.000 1.512 146 C HN 0.445 nan 8.230 nan 0.000 0.461 147 Q N 1.142 120.927 119.800 -0.025 0.000 2.452 147 Q HA 0.200 4.539 4.340 -0.002 0.000 0.230 147 Q C -0.573 175.432 176.000 0.007 0.000 1.180 147 Q CA 0.276 56.075 55.803 -0.007 0.000 0.914 147 Q CB 0.266 29.002 28.738 -0.004 0.000 1.408 147 Q HN 0.589 nan 8.270 nan 0.000 0.520 148 D N 2.411 122.823 120.400 0.020 0.000 2.608 148 D HA 0.040 4.679 4.640 -0.002 0.000 0.224 148 D C -0.928 175.433 176.300 0.103 0.000 1.123 148 D CA 0.325 54.359 54.000 0.057 0.000 1.030 148 D CB 0.133 40.961 40.800 0.046 0.000 1.093 148 D HN 0.308 nan 8.370 nan 0.000 0.497 149 T N 0.765 115.365 114.554 0.076 0.000 2.956 149 T HA 0.361 4.710 4.350 -0.002 0.000 0.312 149 T C -2.383 172.302 174.700 -0.025 0.000 1.151 149 T CA -1.550 60.565 62.100 0.025 0.000 1.024 149 T CB 2.011 70.872 68.868 -0.011 0.000 1.140 149 T HN -0.107 nan 8.240 nan 0.000 0.473 150 P HA 0.042 nan 4.420 nan 0.000 0.242 150 P C 1.131 178.360 177.300 -0.117 0.000 1.197 150 P CA 0.437 63.451 63.100 -0.143 0.000 0.765 150 P CB -0.053 31.344 31.700 -0.504 0.000 0.936 151 S N -1.722 113.908 115.700 -0.115 0.000 2.603 151 S HA 0.093 4.562 4.470 -0.002 0.000 0.220 151 S C 0.707 175.282 174.600 -0.042 0.000 0.967 151 S CA -0.134 58.018 58.200 -0.080 0.000 0.920 151 S CB -0.619 62.539 63.200 -0.070 0.000 0.773 151 S HN -0.087 nan 8.310 nan 0.000 0.529 152 V N 1.887 121.783 119.914 -0.029 0.000 2.540 152 V HA 0.482 4.601 4.120 -0.002 0.000 0.302 152 V C -0.512 175.578 176.094 -0.006 0.000 1.035 152 V CA -0.778 61.515 62.300 -0.012 0.000 0.873 152 V CB 1.885 33.704 31.823 -0.007 0.000 0.992 152 V HN 0.251 nan 8.190 nan 0.000 0.428 153 K N 5.584 125.987 120.400 0.004 0.000 2.324 153 K HA 0.827 5.145 4.320 -0.002 0.000 0.253 153 K C -1.261 175.355 176.600 0.027 0.000 0.932 153 K CA -0.686 55.610 56.287 0.016 0.000 0.799 153 K CB 2.572 35.092 32.500 0.033 0.000 1.154 153 K HN 0.635 nan 8.250 nan 0.000 0.425 154 L N -1.384 119.862 121.223 0.038 0.000 2.393 154 L HA 0.613 4.952 4.340 -0.002 0.000 0.260 154 L C 0.079 177.002 176.870 0.088 0.000 1.002 154 L CA -0.973 53.900 54.840 0.055 0.000 0.818 154 L CB 1.724 43.802 42.059 0.032 0.000 1.369 154 L HN 0.596 nan 8.230 nan 0.000 0.412 155 T N -1.130 113.492 114.554 0.113 0.000 2.849 155 T HA 0.645 4.994 4.350 -0.002 0.000 0.284 155 T C -0.596 174.109 174.700 0.008 0.000 1.004 155 T CA -0.194 61.984 62.100 0.130 0.000 1.021 155 T CB 1.024 70.034 68.868 0.236 0.000 1.013 155 T HN 0.916 nan 8.240 nan 0.000 0.527 156 Y N -1.634 118.577 120.300 -0.149 0.000 2.624 156 Y HA 0.672 5.221 4.550 -0.002 0.000 0.334 156 Y C -0.928 174.957 175.900 -0.025 0.000 1.155 156 Y CA -1.127 56.770 58.100 -0.339 0.000 1.046 156 Y CB 1.057 39.393 38.460 -0.206 0.000 1.316 156 Y HN 1.030 nan 8.280 nan 0.000 0.457 157 T N 0.407 115.099 114.554 0.230 0.000 2.900 157 T HA 0.953 5.302 4.350 -0.002 0.000 0.295 157 T C -0.950 174.022 174.700 0.453 0.000 1.044 157 T CA -0.316 61.970 62.100 0.309 0.000 0.995 157 T CB 1.593 70.675 68.868 0.356 0.000 1.072 157 T HN 1.602 nan 8.240 nan 0.000 0.473 158 A N 1.926 125.000 122.820 0.423 0.000 2.422 158 A HA 0.790 5.109 4.320 -0.002 0.000 0.302 158 A C -1.136 176.667 177.584 0.365 0.000 1.041 158 A CA -0.917 51.355 52.037 0.392 0.000 0.708 158 A CB 1.510 20.782 19.000 0.455 0.000 1.257 158 A HN 0.814 nan 8.150 nan 0.000 0.414 159 E N 0.232 120.572 120.200 0.234 0.000 2.199 159 E HA 0.536 4.885 4.350 -0.002 0.000 0.265 159 E C -1.229 175.479 176.600 0.181 0.000 0.882 159 E CA -0.590 55.925 56.400 0.191 0.000 0.759 159 E CB 2.632 32.406 29.700 0.123 0.000 1.148 159 E HN 0.587 nan 8.360 nan 0.000 0.412 160 V N 2.371 122.430 119.914 0.242 0.000 2.577 160 V HA 0.579 4.698 4.120 -0.002 0.000 0.303 160 V C -1.116 175.099 176.094 0.203 0.000 1.042 160 V CA -0.446 61.982 62.300 0.213 0.000 0.872 160 V CB 2.013 33.991 31.823 0.259 0.000 0.998 160 V HN 0.638 nan 8.190 nan 0.000 0.423 161 S N 5.606 121.385 115.700 0.132 0.000 2.438 161 S HA 0.776 5.245 4.470 -0.002 0.000 0.293 161 S C -0.593 174.095 174.600 0.148 0.000 1.141 161 S CA -0.044 58.226 58.200 0.118 0.000 1.080 161 S CB 0.868 64.107 63.200 0.065 0.000 0.978 161 S HN 1.631 nan 8.310 nan 0.000 0.479 162 V N 2.767 122.797 119.914 0.193 0.000 3.102 162 V HA 0.791 4.910 4.120 -0.002 0.000 0.312 162 V C -3.047 173.164 176.094 0.195 0.000 1.135 162 V CA -2.988 59.447 62.300 0.225 0.000 1.022 162 V CB 1.208 33.197 31.823 0.277 0.000 1.056 162 V HN 0.590 nan 8.190 nan 0.000 0.436 163 P HA 0.167 nan 4.420 nan 0.000 0.264 163 P C 0.370 177.739 177.300 0.115 0.000 1.193 163 P CA 0.146 63.331 63.100 0.143 0.000 0.763 163 P CB 0.394 32.180 31.700 0.143 0.000 0.810 164 K N 2.848 123.298 120.400 0.083 0.000 2.360 164 K HA -0.163 4.156 4.320 -0.002 0.000 0.201 164 K C 1.493 178.130 176.600 0.062 0.000 1.046 164 K CA 1.126 57.455 56.287 0.070 0.000 0.945 164 K CB 0.145 32.669 32.500 0.040 0.000 0.750 164 K HN 0.611 nan 8.250 nan 0.000 0.464 165 E N 0.571 120.787 120.200 0.026 0.000 2.435 165 E HA -0.053 4.296 4.350 -0.002 0.000 0.195 165 E C 0.447 176.972 176.600 -0.126 0.000 1.029 165 E CA 0.283 56.653 56.400 -0.050 0.000 0.865 165 E CB 0.053 29.707 29.700 -0.077 0.000 0.833 165 E HN 0.201 nan 8.360 nan 0.000 0.510 166 L N 1.132 122.329 121.223 -0.042 0.000 2.334 166 L HA 0.465 4.804 4.340 -0.002 0.000 0.270 166 L C -0.298 176.597 176.870 0.042 0.000 1.018 166 L CA -1.264 53.543 54.840 -0.056 0.000 0.811 166 L CB 2.124 44.158 42.059 -0.042 0.000 1.271 166 L HN -0.211 nan 8.230 nan 0.000 0.443 167 V N 0.917 120.786 119.914 -0.076 0.000 2.581 167 V HA 0.716 4.835 4.120 -0.002 0.000 0.303 167 V C 0.043 175.886 176.094 -0.420 0.000 1.041 167 V CA -0.565 61.578 62.300 -0.263 0.000 0.907 167 V CB 1.657 33.392 31.823 -0.146 0.000 0.994 167 V HN 0.861 nan 8.190 nan 0.000 0.442 168 A N 5.472 127.822 122.820 -0.784 0.000 2.330 168 A HA 0.944 5.263 4.320 -0.002 0.000 0.327 168 A C -1.019 176.358 177.584 -0.345 0.000 1.155 168 A CA -0.522 51.257 52.037 -0.431 0.000 0.803 168 A CB 0.930 19.843 19.000 -0.146 0.000 1.208 168 A HN 0.772 nan 8.150 nan 0.000 0.477 169 L N 1.996 122.996 121.223 -0.372 0.000 2.388 169 L HA 0.672 5.011 4.340 -0.002 0.000 0.264 169 L C -0.308 176.203 176.870 -0.599 0.000 0.998 169 L CA -0.339 54.237 54.840 -0.439 0.000 0.817 169 L CB 2.242 43.961 42.059 -0.567 0.000 1.338 169 L HN 0.734 nan 8.230 nan 0.000 0.414 170 M N 0.235 119.347 119.600 -0.814 0.000 2.719 170 M HA 0.319 4.798 4.480 -0.002 0.000 0.291 170 M C 0.019 176.173 176.300 -0.244 0.000 1.264 170 M CA -0.743 54.199 55.300 -0.597 0.000 0.811 170 M CB 2.419 34.465 32.600 -0.924 0.000 1.756 170 M HN 0.566 nan 8.290 nan 0.000 0.464 171 S N 0.364 116.000 115.700 -0.106 0.000 4.085 171 S HA 0.599 5.068 4.470 -0.002 0.000 0.189 171 S C -0.299 174.316 174.600 0.026 0.000 1.392 171 S CA -0.354 57.814 58.200 -0.054 0.000 0.972 171 S CB -1.060 62.083 63.200 -0.095 0.000 1.482 171 S HN 0.698 nan 8.310 nan 0.000 0.446 172 A N 1.954 124.774 122.820 0.001 0.000 2.536 172 A HA 0.669 4.988 4.320 -0.002 0.000 0.293 172 A C -0.940 176.710 177.584 0.110 0.000 1.119 172 A CA -0.943 51.096 52.037 0.004 0.000 0.654 172 A CB 0.561 19.522 19.000 -0.065 0.000 1.291 172 A HN 0.380 nan 8.150 nan 0.000 0.439 173 I N 1.458 122.094 120.570 0.109 0.000 2.441 173 I HA 0.220 4.389 4.170 -0.002 0.000 0.287 173 I C 0.741 176.968 176.117 0.185 0.000 1.049 173 I CA 0.032 61.414 61.300 0.137 0.000 1.381 173 I CB 0.538 38.592 38.000 0.090 0.000 1.409 173 I HN 0.610 nan 8.210 nan 0.000 0.523 174 R N 3.892 124.502 120.500 0.183 0.000 2.449 174 R HA -0.001 4.338 4.340 -0.002 0.000 0.296 174 R C -0.163 176.131 176.300 -0.010 0.000 1.047 174 R CA 0.046 56.198 56.100 0.087 0.000 1.018 174 R CB 0.344 30.713 30.300 0.115 0.000 0.962 174 R HN 0.439 nan 8.270 nan 0.000 0.428 175 D N 2.199 122.518 120.400 -0.135 0.000 2.892 175 D HA 0.202 4.841 4.640 -0.002 0.000 0.291 175 D C 0.128 176.366 176.300 -0.103 0.000 1.341 175 D CA 0.362 54.311 54.000 -0.084 0.000 0.844 175 D CB 0.264 41.027 40.800 -0.062 0.000 1.093 175 D HN 0.777 nan 8.370 nan 0.000 0.480 176 G N 1.187 109.935 108.800 -0.088 0.000 2.730 176 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.686 176 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.686 176 G C -0.737 174.092 174.900 -0.119 0.000 1.343 176 G CA -0.409 44.650 45.100 -0.068 0.000 0.826 176 G HN 0.385 nan 8.290 nan 0.000 0.582 177 E N -1.388 118.737 120.200 -0.125 0.000 2.290 177 E HA 0.764 5.113 4.350 -0.002 0.000 0.274 177 E C -0.252 176.219 176.600 -0.215 0.000 0.889 177 E CA -0.466 55.772 56.400 -0.271 0.000 0.760 177 E CB 2.153 31.623 29.700 -0.382 0.000 1.206 177 E HN 1.230 nan 8.360 nan 0.000 0.419 178 T N -0.670 113.743 114.554 -0.234 0.000 2.906 178 T HA 0.598 4.947 4.350 -0.002 0.000 0.295 178 T C -2.800 171.808 174.700 -0.153 0.000 1.075 178 T CA -2.688 59.323 62.100 -0.148 0.000 1.005 178 T CB 1.450 70.260 68.868 -0.096 0.000 1.136 178 T HN 0.199 nan 8.240 nan 0.000 0.498 179 P HA 0.166 nan 4.420 nan 0.000 0.265 179 P C -0.494 176.770 177.300 -0.060 0.000 1.193 179 P CA -0.058 62.999 63.100 -0.073 0.000 0.765 179 P CB 0.225 31.899 31.700 -0.044 0.000 0.823 180 D N 4.908 125.279 120.400 -0.048 0.000 2.389 180 D HA 0.008 4.647 4.640 -0.002 0.000 0.263 180 D C -1.418 174.872 176.300 -0.016 0.000 1.255 180 D CA -1.636 52.348 54.000 -0.027 0.000 0.914 180 D CB 0.380 41.175 40.800 -0.009 0.000 1.116 180 D HN 0.160 nan 8.370 nan 0.000 0.502 181 P HA -0.094 nan 4.420 nan 0.000 0.218 181 P C 0.611 177.909 177.300 -0.004 0.000 1.149 181 P CA 0.564 63.659 63.100 -0.009 0.000 0.817 181 P CB 0.245 31.940 31.700 -0.008 0.000 0.785 182 E N -0.268 119.931 120.200 -0.001 0.000 2.528 182 E HA -0.034 4.315 4.350 -0.002 0.000 0.237 182 E C 0.072 176.673 176.600 0.003 0.000 1.408 182 E CA 0.423 56.824 56.400 0.001 0.000 1.571 182 E CB -0.871 28.830 29.700 0.002 0.000 1.395 182 E HN 0.135 nan 8.360 nan 0.000 0.438 183 D N -1.577 118.824 120.400 0.003 0.000 3.993 183 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 183 D C -2.090 174.214 176.300 0.008 0.000 0.775 183 D CA 0.688 54.691 54.000 0.005 0.000 2.036 183 D CB -1.529 39.274 40.800 0.006 0.000 1.160 183 D HN 0.298 nan 8.370 nan 0.000 0.526 184 P HA 0.201 nan 4.420 nan 0.000 0.271 184 P C -0.215 177.096 177.300 0.018 0.000 1.238 184 P CA 0.320 63.431 63.100 0.019 0.000 0.794 184 P CB 0.499 32.215 31.700 0.027 0.000 0.959 185 S N 0.274 115.988 115.700 0.023 0.000 3.120 185 S HA 0.041 4.510 4.470 -0.002 0.000 0.259 185 S C 0.246 174.865 174.600 0.032 0.000 1.191 185 S CA -0.146 58.069 58.200 0.024 0.000 1.257 185 S CB -1.227 61.990 63.200 0.028 0.000 0.964 185 S HN 0.201 nan 8.310 nan 0.000 0.473 186 R N 1.181 121.699 120.500 0.030 0.000 2.536 186 R HA 0.474 4.813 4.340 -0.002 0.000 0.279 186 R C -0.277 176.029 176.300 0.010 0.000 1.001 186 R CA -0.679 55.446 56.100 0.042 0.000 1.027 186 R CB 1.110 31.441 30.300 0.052 0.000 1.096 186 R HN 0.193 nan 8.270 nan 0.000 0.502 187 K N 2.128 122.533 120.400 0.009 0.000 2.207 187 K HA 0.420 4.739 4.320 -0.002 0.000 0.255 187 K C -1.058 175.473 176.600 -0.116 0.000 0.941 187 K CA -0.640 55.587 56.287 -0.101 0.000 0.825 187 K CB 1.456 33.861 32.500 -0.159 0.000 1.119 187 K HN 0.537 nan 8.250 nan 0.000 0.430 188 I N 3.776 124.220 120.570 -0.211 0.000 2.378 188 I HA 0.328 4.497 4.170 -0.002 0.000 0.291 188 I C -1.630 174.320 176.117 -0.278 0.000 0.992 188 I CA -0.793 60.432 61.300 -0.126 0.000 1.154 188 I CB 0.669 38.639 38.000 -0.051 0.000 1.315 188 I HN 0.639 nan 8.210 nan 0.000 0.448 189 Y N 6.077 126.366 120.300 -0.018 0.000 2.360 189 Y HA 0.500 5.049 4.550 -0.002 0.000 0.337 189 Y C -0.338 175.352 175.900 -0.348 0.000 1.039 189 Y CA -0.544 57.449 58.100 -0.179 0.000 1.109 189 Y CB 1.655 40.068 38.460 -0.078 0.000 1.201 189 Y HN 0.433 nan 8.280 nan 0.000 0.458 190 K N 2.820 122.944 120.400 -0.461 0.000 2.203 190 K HA 0.701 5.019 4.320 -0.002 0.000 0.251 190 K C -1.694 174.419 176.600 -0.812 0.000 0.944 190 K CA -0.422 55.627 56.287 -0.396 0.000 0.829 190 K CB 1.228 33.632 32.500 -0.161 0.000 1.125 190 K HN 0.394 nan 8.250 nan 0.000 0.430 191 F N 1.902 121.911 119.950 0.099 0.000 2.601 191 F HA 0.537 5.063 4.527 -0.002 0.000 0.309 191 F C -0.579 175.223 175.800 0.003 0.000 1.089 191 F CA -1.140 56.892 58.000 0.054 0.000 0.940 191 F CB 1.362 40.407 39.000 0.075 0.000 1.273 191 F HN 0.308 nan 8.300 nan 0.000 0.450 192 I N 0.458 121.091 120.570 0.105 0.000 2.569 192 I HA 0.723 4.892 4.170 -0.002 0.000 0.290 192 I C -1.420 174.608 176.117 -0.149 0.000 1.088 192 I CA -0.934 60.350 61.300 -0.028 0.000 1.047 192 I CB 2.173 40.178 38.000 0.009 0.000 1.237 192 I HN 0.521 nan 8.210 nan 0.000 0.421 193 Q N 5.128 124.721 119.800 -0.345 0.000 2.401 193 Q HA 0.409 4.748 4.340 -0.002 0.000 0.260 193 Q C -0.463 175.455 176.000 -0.137 0.000 1.034 193 Q CA -0.325 55.291 55.803 -0.311 0.000 0.737 193 Q CB 1.771 30.098 28.738 -0.685 0.000 1.227 193 Q HN 0.759 nan 8.270 nan 0.000 0.488 194 K N 1.727 122.087 120.400 -0.067 0.000 2.400 194 K HA 0.158 4.477 4.320 -0.002 0.000 0.194 194 K C -0.138 176.411 176.600 -0.084 0.000 1.033 194 K CA 0.228 56.480 56.287 -0.058 0.000 1.021 194 K CB 0.670 33.128 32.500 -0.070 0.000 0.808 194 K HN 0.322 nan 8.250 nan 0.000 0.505 195 V N 4.357 124.222 119.914 -0.082 0.000 2.432 195 V HA 0.145 4.264 4.120 -0.002 0.000 0.275 195 V C -2.240 173.871 176.094 0.027 0.000 1.043 195 V CA -2.244 59.979 62.300 -0.128 0.000 0.925 195 V CB 1.025 32.586 31.823 -0.437 0.000 0.985 195 V HN 0.068 nan 8.190 nan 0.000 0.466 196 P HA 0.269 nan 4.420 nan 0.000 0.267 196 P C -0.689 176.696 177.300 0.142 0.000 1.205 196 P CA 0.286 63.432 63.100 0.077 0.000 0.765 196 P CB 0.622 32.344 31.700 0.036 0.000 0.828 197 I N 0.356 120.996 120.570 0.118 0.000 2.865 197 I HA 0.638 4.807 4.170 -0.002 0.000 0.302 197 I C -2.852 173.245 176.117 -0.033 0.000 1.140 197 I CA -3.585 57.757 61.300 0.071 0.000 1.021 197 I CB 2.643 40.690 38.000 0.078 0.000 1.233 197 I HN 0.035 nan 8.210 nan 0.000 0.427 198 P HA 0.038 nan 4.420 nan 0.000 0.272 198 P C 0.896 178.077 177.300 -0.197 0.000 1.223 198 P CA -0.264 62.743 63.100 -0.155 0.000 0.784 198 P CB 0.942 32.527 31.700 -0.192 0.000 0.923 199 C N 0.803 120.066 119.300 -0.062 0.000 2.449 199 C HA -0.095 4.364 4.460 -0.002 0.000 0.283 199 C C 2.485 177.460 174.990 -0.025 0.000 1.453 199 C CA 0.244 59.223 59.018 -0.065 0.000 1.779 199 C CB -2.637 25.083 27.740 -0.033 0.000 1.779 199 C HN 0.635 nan 8.230 nan 0.000 0.546 200 Y N 0.493 120.813 120.300 0.034 0.000 2.571 200 Y HA 0.314 4.863 4.550 -0.002 0.000 0.294 200 Y C 1.782 177.669 175.900 -0.023 0.000 1.141 200 Y CA 0.397 58.526 58.100 0.049 0.000 1.308 200 Y CB -0.820 37.761 38.460 0.201 0.000 1.002 200 Y HN 0.258 nan 8.280 nan 0.000 0.551 201 L N 1.064 122.051 121.223 -0.392 0.000 2.592 201 L HA 0.219 4.558 4.340 -0.002 0.000 0.227 201 L C 0.195 176.933 176.870 -0.221 0.000 1.127 201 L CA -0.075 54.557 54.840 -0.348 0.000 0.884 201 L CB -0.075 41.705 42.059 -0.465 0.000 1.065 201 L HN 0.181 nan 8.230 nan 0.000 0.457 202 I N 1.000 121.447 120.570 -0.206 0.000 2.471 202 I HA 0.253 4.422 4.170 -0.002 0.000 0.286 202 I C 0.384 176.373 176.117 -0.213 0.000 1.079 202 I CA 0.052 61.192 61.300 -0.265 0.000 1.398 202 I CB 0.905 38.668 38.000 -0.395 0.000 1.403 202 I HN 0.007 nan 8.210 nan 0.000 0.530 203 A N 7.183 129.877 122.820 -0.209 0.000 2.475 203 A HA 0.868 5.187 4.320 -0.002 0.000 0.301 203 A C -1.475 176.044 177.584 -0.109 0.000 1.059 203 A CA -0.501 51.433 52.037 -0.171 0.000 0.710 203 A CB 1.898 20.668 19.000 -0.382 0.000 1.288 203 A HN 0.581 nan 8.150 nan 0.000 0.408 204 L N 1.934 123.145 121.223 -0.019 0.000 2.431 204 L HA 0.856 5.195 4.340 -0.002 0.000 0.266 204 L C -1.466 175.411 176.870 0.012 0.000 0.978 204 L CA -0.602 54.193 54.840 -0.075 0.000 0.822 204 L CB 2.056 44.034 42.059 -0.134 0.000 1.310 204 L HN 0.992 nan 8.230 nan 0.000 0.409 205 V N 5.597 125.452 119.914 -0.099 0.000 2.709 205 V HA 0.838 4.957 4.120 -0.002 0.000 0.308 205 V C -1.624 174.306 176.094 -0.273 0.000 1.062 205 V CA -0.309 61.889 62.300 -0.170 0.000 0.901 205 V CB 2.314 33.973 31.823 -0.274 0.000 1.003 205 V HN 0.614 nan 8.190 nan 0.000 0.425 206 V N 6.218 125.952 119.914 -0.299 0.000 2.525 206 V HA 1.022 5.141 4.120 -0.002 0.000 0.299 206 V C 0.413 176.301 176.094 -0.343 0.000 1.034 206 V CA 0.465 62.636 62.300 -0.215 0.000 0.863 206 V CB 1.072 32.908 31.823 0.022 0.000 0.999 206 V HN 1.340 nan 8.190 nan 0.000 0.423 207 G N 2.709 111.288 108.800 -0.369 0.000 2.430 207 G HA2 0.599 4.558 3.960 -0.002 0.000 0.300 207 G HA3 0.599 4.558 3.960 -0.002 0.000 0.300 207 G C -0.793 173.998 174.900 -0.182 0.000 1.330 207 G CA -0.120 44.761 45.100 -0.366 0.000 0.813 207 G HN 1.045 nan 8.290 nan 0.000 0.487 208 A N 0.491 123.262 122.820 -0.081 0.000 2.981 208 A HA 0.563 4.882 4.320 -0.002 0.000 0.280 208 A C 0.252 177.866 177.584 0.049 0.000 1.797 208 A CA 0.114 52.118 52.037 -0.054 0.000 1.456 208 A CB -1.085 17.911 19.000 -0.007 0.000 1.057 208 A HN 0.500 nan 8.150 nan 0.000 0.602 209 L N 1.670 122.925 121.223 0.054 0.000 2.307 209 L HA 0.413 4.752 4.340 -0.002 0.000 0.282 209 L C 0.380 177.380 176.870 0.217 0.000 1.051 209 L CA -0.250 54.690 54.840 0.166 0.000 0.804 209 L CB 1.410 43.581 42.059 0.187 0.000 1.197 209 L HN 0.615 nan 8.230 nan 0.000 0.431 210 E N 1.228 121.534 120.200 0.176 0.000 2.281 210 E HA 0.556 4.905 4.350 -0.002 0.000 0.262 210 E C -0.953 175.587 176.600 -0.100 0.000 0.933 210 E CA -0.591 55.844 56.400 0.058 0.000 0.809 210 E CB 2.415 32.127 29.700 0.019 0.000 1.242 210 E HN 0.653 nan 8.360 nan 0.000 0.418 211 S N 1.087 116.554 115.700 -0.389 0.000 2.671 211 S HA 0.820 5.289 4.470 -0.002 0.000 0.299 211 S C -0.726 173.630 174.600 -0.408 0.000 1.116 211 S CA -0.978 56.770 58.200 -0.754 0.000 0.912 211 S CB 2.403 64.613 63.200 -1.650 0.000 1.130 211 S HN 0.491 nan 8.310 nan 0.000 0.501 212 R N 0.284 120.562 120.500 -0.371 0.000 2.566 212 R HA 0.383 4.721 4.340 -0.002 0.000 0.271 212 R C -1.823 174.384 176.300 -0.155 0.000 1.071 212 R CA -0.283 55.703 56.100 -0.190 0.000 0.915 212 R CB 1.729 31.971 30.300 -0.097 0.000 1.228 212 R HN 0.871 nan 8.270 nan 0.000 0.449 213 Q N 4.691 124.435 119.800 -0.094 0.000 2.274 213 Q HA 0.379 4.718 4.340 -0.002 0.000 0.256 213 Q C 0.157 176.157 176.000 -0.001 0.000 0.927 213 Q CA -0.272 55.505 55.803 -0.043 0.000 0.939 213 Q CB 0.924 29.647 28.738 -0.024 0.000 1.201 213 Q HN 0.795 nan 8.270 nan 0.000 0.426 214 I N 0.176 120.762 120.570 0.027 0.000 4.240 214 I HA 0.592 4.760 4.170 -0.002 0.000 0.331 214 I C 0.386 176.538 176.117 0.058 0.000 1.381 214 I CA -0.424 60.904 61.300 0.048 0.000 1.136 214 I CB 1.122 39.166 38.000 0.074 0.000 1.137 214 I HN 0.492 nan 8.210 nan 0.000 0.411 215 G N 1.390 110.227 108.800 0.062 0.000 2.677 215 G HA2 0.460 4.419 3.960 -0.002 0.000 0.291 215 G HA3 0.460 4.419 3.960 -0.002 0.000 0.291 215 G C -2.665 172.274 174.900 0.066 0.000 1.435 215 G CA -0.705 44.434 45.100 0.065 0.000 0.826 215 G HN -0.241 nan 8.290 nan 0.000 0.491 216 P HA -0.066 nan 4.420 nan 0.000 0.222 216 P C 0.848 178.199 177.300 0.086 0.000 1.147 216 P CA 0.891 64.030 63.100 0.065 0.000 0.790 216 P CB 0.237 31.972 31.700 0.058 0.000 0.780 217 R N -2.194 118.367 120.500 0.102 0.000 2.629 217 R HA 0.379 4.718 4.340 -0.002 0.000 0.408 217 R C -0.526 175.875 176.300 0.168 0.000 1.057 217 R CA -0.298 55.886 56.100 0.140 0.000 1.119 217 R CB -0.144 30.248 30.300 0.153 0.000 1.403 217 R HN -0.187 nan 8.270 nan 0.000 0.576 218 T N 1.704 116.344 114.554 0.144 0.000 2.949 218 T HA 0.428 4.777 4.350 -0.002 0.000 0.300 218 T C -1.244 173.520 174.700 0.107 0.000 0.988 218 T CA -0.529 61.666 62.100 0.157 0.000 0.993 218 T CB 1.732 70.710 68.868 0.184 0.000 0.984 218 T HN -0.051 nan 8.240 nan 0.000 0.442 219 L N 3.293 124.582 121.223 0.111 0.000 2.331 219 L HA 0.675 5.014 4.340 -0.002 0.000 0.275 219 L C -0.225 176.638 176.870 -0.012 0.000 1.022 219 L CA -0.751 54.073 54.840 -0.026 0.000 0.812 219 L CB 1.827 43.803 42.059 -0.138 0.000 1.257 219 L HN 0.411 nan 8.230 nan 0.000 0.435 220 V N 0.693 120.541 119.914 -0.110 0.000 2.427 220 V HA 0.417 4.536 4.120 -0.002 0.000 0.286 220 V C -0.966 175.040 176.094 -0.147 0.000 1.034 220 V CA -0.755 61.548 62.300 0.005 0.000 0.893 220 V CB 0.953 32.836 31.823 0.100 0.000 0.982 220 V HN 0.639 nan 8.190 nan 0.000 0.452 221 W N 2.844 124.153 121.300 0.015 0.000 2.666 221 W HA 0.777 5.436 4.660 -0.002 0.000 0.334 221 W C 0.283 176.798 176.519 -0.007 0.000 1.051 221 W CA -0.137 57.204 57.345 -0.007 0.000 1.224 221 W CB 2.000 31.431 29.460 -0.047 0.000 1.405 221 W HN 0.818 nan 8.180 nan 0.000 0.513 222 S N -0.317 115.524 115.700 0.236 0.000 2.663 222 S HA 0.289 4.758 4.470 -0.002 0.000 0.264 222 S C -1.028 173.667 174.600 0.158 0.000 1.112 222 S CA -1.309 56.990 58.200 0.166 0.000 0.823 222 S CB 0.897 64.167 63.200 0.117 0.000 1.111 222 S HN 0.493 nan 8.310 nan 0.000 0.476 223 E N 0.866 121.155 120.200 0.149 0.000 2.422 223 E HA 0.116 4.465 4.350 -0.002 0.000 0.260 223 E C 0.899 177.551 176.600 0.088 0.000 1.108 223 E CA -0.291 56.187 56.400 0.131 0.000 0.943 223 E CB 0.483 30.259 29.700 0.126 0.000 0.961 223 E HN 0.653 nan 8.360 nan 0.000 0.443 224 K N 1.704 122.150 120.400 0.077 0.000 2.113 224 K HA -0.208 4.110 4.320 -0.002 0.000 0.208 224 K C 1.406 178.030 176.600 0.040 0.000 1.047 224 K CA 1.683 58.001 56.287 0.052 0.000 0.928 224 K CB 0.117 32.647 32.500 0.051 0.000 0.716 224 K HN 0.431 nan 8.250 nan 0.000 0.446 225 E N -0.051 120.174 120.200 0.042 0.000 2.427 225 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 225 E C 1.168 177.783 176.600 0.025 0.000 1.028 225 E CA 0.831 57.249 56.400 0.029 0.000 0.864 225 E CB 0.104 29.822 29.700 0.028 0.000 0.813 225 E HN 0.380 nan 8.360 nan 0.000 0.514 226 Q N 0.030 119.851 119.800 0.035 0.000 2.281 226 Q HA 0.160 4.499 4.340 -0.002 0.000 0.215 226 Q C 1.991 178.014 176.000 0.038 0.000 0.867 226 Q CA 0.028 55.852 55.803 0.034 0.000 0.940 226 Q CB 0.695 29.461 28.738 0.046 0.000 1.111 226 Q HN 0.041 nan 8.270 nan 0.000 0.513 227 V N 1.023 120.958 119.914 0.035 0.000 2.255 227 V HA -0.273 3.845 4.120 -0.002 0.000 0.247 227 V C 1.976 178.083 176.094 0.022 0.000 1.051 227 V CA 1.946 64.263 62.300 0.028 0.000 1.018 227 V CB -0.286 31.542 31.823 0.008 0.000 0.641 227 V HN 0.382 nan 8.190 nan 0.000 0.445 228 E N 0.031 120.239 120.200 0.013 0.000 2.077 228 E HA -0.255 4.093 4.350 -0.002 0.000 0.193 228 E C 2.220 178.834 176.600 0.023 0.000 0.989 228 E CA 1.374 57.782 56.400 0.014 0.000 0.800 228 E CB -0.228 29.472 29.700 -0.000 0.000 0.746 228 E HN 0.573 nan 8.360 nan 0.000 0.452 229 K N 0.678 121.080 120.400 0.003 0.000 2.057 229 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 229 K C 2.350 178.933 176.600 -0.028 0.000 1.050 229 K CA 1.273 57.555 56.287 -0.008 0.000 0.935 229 K CB 0.089 32.572 32.500 -0.029 0.000 0.715 229 K HN -0.097 nan 8.250 nan 0.000 0.439 230 S N 0.578 116.256 115.700 -0.037 0.000 2.368 230 S HA -0.137 4.332 4.470 -0.002 0.000 0.225 230 S C 2.017 176.586 174.600 -0.052 0.000 1.030 230 S CA 1.175 59.318 58.200 -0.095 0.000 0.999 230 S CB -0.272 63.013 63.200 0.141 0.000 0.844 230 S HN 0.514 nan 8.310 nan 0.000 0.459 231 A N 0.481 123.329 122.820 0.046 0.000 1.940 231 A HA -0.148 4.170 4.320 -0.002 0.000 0.219 231 A C 1.957 179.573 177.584 0.052 0.000 1.176 231 A CA 1.707 53.785 52.037 0.069 0.000 0.631 231 A CB -0.876 18.156 19.000 0.052 0.000 0.814 231 A HN 0.646 nan 8.150 nan 0.000 0.446 232 Y N 0.329 120.588 120.300 -0.069 0.000 2.153 232 Y HA -0.122 4.427 4.550 -0.002 0.000 0.289 232 Y C 2.298 178.129 175.900 -0.116 0.000 1.127 232 Y CA 2.190 60.249 58.100 -0.069 0.000 1.131 232 Y CB -0.337 38.080 38.460 -0.071 0.000 0.995 232 Y HN 0.357 nan 8.280 nan 0.000 0.505 233 E N 0.074 120.128 120.200 -0.242 0.000 2.118 233 E HA -0.173 4.175 4.350 -0.002 0.000 0.195 233 E C 0.706 177.058 176.600 -0.413 0.000 0.992 233 E CA 1.591 57.708 56.400 -0.472 0.000 0.804 233 E CB -0.365 28.846 29.700 -0.814 0.000 0.741 233 E HN 0.475 nan 8.360 nan 0.000 0.458 234 F N -0.026 119.918 119.950 -0.009 0.000 2.750 234 F HA 0.261 4.786 4.527 -0.002 0.000 0.297 234 F C 1.720 177.525 175.800 0.008 0.000 1.138 234 F CA 0.101 58.118 58.000 0.030 0.000 1.346 234 F CB -0.356 38.691 39.000 0.079 0.000 0.965 234 F HN -0.008 nan 8.300 nan 0.000 0.514 235 S N -0.404 115.320 115.700 0.041 0.000 2.399 235 S HA -0.211 4.258 4.470 -0.002 0.000 0.231 235 S C 1.414 176.044 174.600 0.050 0.000 1.022 235 S CA 1.208 59.416 58.200 0.015 0.000 0.983 235 S CB -0.478 62.665 63.200 -0.095 0.000 0.803 235 S HN 0.544 nan 8.310 nan 0.000 0.480 236 E N 1.017 121.254 120.200 0.063 0.000 2.516 236 E HA 0.019 4.368 4.350 -0.002 0.000 0.199 236 E C 1.435 178.080 176.600 0.076 0.000 1.069 236 E CA 0.716 57.154 56.400 0.064 0.000 0.876 236 E CB -0.449 29.303 29.700 0.087 0.000 0.843 236 E HN 0.556 nan 8.360 nan 0.000 0.530 237 T N 1.218 115.839 114.554 0.111 0.000 2.720 237 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 237 T C 1.813 176.535 174.700 0.037 0.000 1.037 237 T CA 1.703 63.867 62.100 0.107 0.000 1.144 237 T CB -0.111 68.866 68.868 0.182 0.000 0.864 237 T HN 0.198 nan 8.240 nan 0.000 0.444 238 E N 1.707 121.931 120.200 0.041 0.000 2.077 238 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 238 E C 2.327 178.921 176.600 -0.010 0.000 0.989 238 E CA 1.716 58.122 56.400 0.010 0.000 0.800 238 E CB -0.451 29.266 29.700 0.028 0.000 0.746 238 E HN 0.547 nan 8.360 nan 0.000 0.452 239 S N -0.468 115.230 115.700 -0.003 0.000 2.423 239 S HA -0.149 4.320 4.470 -0.002 0.000 0.231 239 S C 2.086 176.669 174.600 -0.029 0.000 1.014 239 S CA 1.252 59.442 58.200 -0.017 0.000 0.965 239 S CB -0.361 62.824 63.200 -0.024 0.000 0.785 239 S HN 0.295 nan 8.310 nan 0.000 0.495 240 M N 0.691 120.278 119.600 -0.023 0.000 2.200 240 M HA 0.118 4.596 4.480 -0.002 0.000 0.265 240 M C 2.206 178.478 176.300 -0.047 0.000 1.066 240 M CA 1.139 56.424 55.300 -0.025 0.000 1.127 240 M CB -0.556 32.046 32.600 0.004 0.000 1.379 240 M HN 0.296 nan 8.290 nan 0.000 0.420 241 L N 0.166 121.338 121.223 -0.085 0.000 2.042 241 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 241 L C 2.430 179.292 176.870 -0.014 0.000 1.076 241 L CA 1.493 56.270 54.840 -0.105 0.000 0.749 241 L CB -0.424 41.501 42.059 -0.223 0.000 0.893 241 L HN 0.271 nan 8.230 nan 0.000 0.432 242 K N -0.094 120.295 120.400 -0.018 0.000 2.057 242 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 242 K C 2.019 178.608 176.600 -0.017 0.000 1.050 242 K CA 1.221 57.509 56.287 0.002 0.000 0.935 242 K CB -0.116 32.383 32.500 -0.001 0.000 0.715 242 K HN 0.247 nan 8.250 nan 0.000 0.439 243 I N 0.958 121.506 120.570 -0.037 0.000 2.226 243 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 243 I C 2.502 178.555 176.117 -0.107 0.000 1.100 243 I CA 1.072 62.338 61.300 -0.057 0.000 1.374 243 I CB -0.411 37.560 38.000 -0.048 0.000 1.057 243 I HN 0.141 nan 8.210 nan 0.000 0.413 244 A N 0.363 123.107 122.820 -0.127 0.000 1.908 244 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 244 A C 2.238 179.503 177.584 -0.532 0.000 1.181 244 A CA 1.763 53.609 52.037 -0.319 0.000 0.627 244 A CB -0.605 18.282 19.000 -0.188 0.000 0.818 244 A HN 0.443 nan 8.150 nan 0.000 0.445 245 E N -0.858 119.248 120.200 -0.156 0.000 2.150 245 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 245 E C 1.604 178.153 176.600 -0.085 0.000 0.985 245 E CA 1.060 57.466 56.400 0.010 0.000 0.814 245 E CB -0.123 29.704 29.700 0.212 0.000 0.752 245 E HN 0.658 nan 8.360 nan 0.000 0.466 246 D N -0.019 120.324 120.400 -0.095 0.000 2.178 246 D HA -0.130 4.509 4.640 -0.002 0.000 0.202 246 D C 1.643 177.866 176.300 -0.129 0.000 0.974 246 D CA 0.701 54.653 54.000 -0.080 0.000 0.841 246 D CB 0.195 40.961 40.800 -0.057 0.000 0.953 246 D HN 0.028 nan 8.370 nan 0.000 0.478 247 L N -0.506 120.590 121.223 -0.211 0.000 2.127 247 L HA 0.275 4.614 4.340 -0.002 0.000 0.203 247 L C 2.424 179.125 176.870 -0.283 0.000 1.080 247 L CA 1.591 56.301 54.840 -0.218 0.000 0.768 247 L CB -0.828 41.105 42.059 -0.211 0.000 0.924 247 L HN 0.203 nan 8.230 nan 0.000 0.444 248 G N -2.192 106.287 108.800 -0.535 0.000 3.044 248 G HA2 0.477 4.436 3.960 -0.002 0.000 0.223 248 G HA3 0.477 4.436 3.960 -0.002 0.000 0.223 248 G C 0.665 175.357 174.900 -0.346 0.000 1.123 248 G CA 0.516 45.227 45.100 -0.650 0.000 0.765 248 G HN 0.631 nan 8.290 nan 0.000 0.546 249 G N 0.194 108.897 108.800 -0.162 0.000 2.549 249 G HA2 0.004 3.963 3.960 -0.002 0.000 0.404 249 G HA3 0.004 3.963 3.960 -0.002 0.000 0.404 249 G C -2.957 172.153 174.900 0.350 0.000 1.292 249 G CA -0.513 44.644 45.100 0.094 0.000 0.935 249 G HN 0.224 nan 8.290 nan 0.000 0.512 250 P HA 0.251 nan 4.420 nan 0.000 0.268 250 P C -0.845 176.727 177.300 0.453 0.000 1.205 250 P CA 0.188 63.485 63.100 0.328 0.000 0.771 250 P CB 0.456 32.251 31.700 0.158 0.000 0.858 251 Y N 3.980 124.461 120.300 0.303 0.000 2.436 251 Y HA 0.182 4.731 4.550 -0.002 0.000 0.343 251 Y C 1.207 177.082 175.900 -0.041 0.000 1.008 251 Y CA -0.013 58.124 58.100 0.062 0.000 1.241 251 Y CB 0.482 39.034 38.460 0.153 0.000 1.153 251 Y HN 0.199 nan 8.280 nan 0.000 0.521 252 V N 2.773 122.299 119.914 -0.647 0.000 3.621 252 V HA 0.060 4.179 4.120 -0.002 0.000 0.285 252 V C 0.676 176.340 176.094 -0.717 0.000 1.346 252 V CA 0.147 62.082 62.300 -0.608 0.000 1.104 252 V CB -0.713 30.711 31.823 -0.665 0.000 0.913 252 V HN 0.845 nan 8.190 nan 0.000 0.432 253 W N 1.237 122.071 121.300 -0.777 0.000 3.077 253 W HA 0.625 5.284 4.660 -0.001 0.000 0.266 253 W C 1.962 178.380 176.519 -0.168 0.000 1.300 253 W CA 0.986 58.030 57.345 -0.501 0.000 1.586 253 W CB 0.186 29.267 29.460 -0.632 0.000 1.103 253 W HN 0.503 nan 8.180 nan 0.000 0.652 254 G N 0.360 109.244 108.800 0.139 0.000 5.259 254 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.288 254 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.288 254 G C 0.185 175.328 174.900 0.405 0.000 1.534 254 G CA 0.288 45.538 45.100 0.249 0.000 1.031 254 G HN 0.186 nan 8.290 nan 0.000 0.724 255 Q N 0.096 120.114 119.800 0.364 0.000 2.235 255 Q HA 0.691 5.030 4.340 -0.002 0.000 0.250 255 Q C -1.229 175.046 176.000 0.458 0.000 0.909 255 Q CA -0.706 55.303 55.803 0.343 0.000 0.910 255 Q CB 1.048 29.930 28.738 0.239 0.000 1.223 255 Q HN 0.633 nan 8.270 nan 0.000 0.432 256 Y N 3.174 123.603 120.300 0.215 0.000 2.805 256 Y HA 0.361 4.909 4.550 -0.002 0.000 0.339 256 Y C -1.235 174.743 175.900 0.129 0.000 1.012 256 Y CA -0.856 57.331 58.100 0.145 0.000 1.262 256 Y CB 0.542 38.971 38.460 -0.050 0.000 1.100 256 Y HN 0.664 nan 8.280 nan 0.000 0.559 257 D N 3.614 123.953 120.400 -0.102 0.000 2.312 257 D HA 0.470 5.109 4.640 -0.002 0.000 0.248 257 D C -0.783 175.409 176.300 -0.180 0.000 1.086 257 D CA 0.035 54.038 54.000 0.005 0.000 0.948 257 D CB 1.566 42.494 40.800 0.214 0.000 1.162 257 D HN 0.497 nan 8.370 nan 0.000 0.446 258 L N 1.298 122.534 121.223 0.022 0.000 2.365 258 L HA 0.454 4.793 4.340 -0.002 0.000 0.273 258 L C -1.023 175.904 176.870 0.096 0.000 1.000 258 L CA -1.065 53.754 54.840 -0.034 0.000 0.819 258 L CB 1.770 43.787 42.059 -0.070 0.000 1.284 258 L HN 0.091 nan 8.230 nan 0.000 0.418 259 L N 4.136 125.339 121.223 -0.034 0.000 2.325 259 L HA 0.544 4.883 4.340 -0.002 0.000 0.281 259 L C -0.775 175.971 176.870 -0.207 0.000 1.004 259 L CA -0.315 54.449 54.840 -0.127 0.000 0.823 259 L CB 1.825 43.611 42.059 -0.455 0.000 1.236 259 L HN 0.268 nan 8.230 nan 0.000 0.415 260 V N 6.779 126.649 119.914 -0.073 0.000 2.334 260 V HA 0.327 4.446 4.120 -0.002 0.000 0.267 260 V C 0.564 176.569 176.094 -0.147 0.000 1.040 260 V CA -0.419 61.846 62.300 -0.059 0.000 0.866 260 V CB 0.618 32.513 31.823 0.121 0.000 1.019 260 V HN 0.674 nan 8.190 nan 0.000 0.468 261 L N 6.762 127.789 121.223 -0.325 0.000 2.490 261 L HA 0.420 4.759 4.340 -0.002 0.000 0.245 261 L C -1.939 174.757 176.870 -0.291 0.000 1.185 261 L CA -1.559 53.030 54.840 -0.418 0.000 0.813 261 L CB 0.174 41.749 42.059 -0.806 0.000 1.233 261 L HN 0.385 nan 8.230 nan 0.000 0.489 262 P HA 0.048 nan 4.420 nan 0.000 0.270 262 P C -2.194 175.066 177.300 -0.068 0.000 1.223 262 P CA -0.911 62.054 63.100 -0.225 0.000 0.785 262 P CB -0.085 31.464 31.700 -0.253 0.000 0.923 263 P HA -0.150 nan 4.420 nan 0.000 0.223 263 P C 1.021 178.368 177.300 0.079 0.000 1.144 263 P CA 1.445 64.574 63.100 0.049 0.000 0.783 263 P CB -0.350 31.380 31.700 0.050 0.000 0.771 264 S N -2.233 113.535 115.700 0.114 0.000 2.562 264 S HA -0.012 4.457 4.470 -0.002 0.000 0.221 264 S C 0.551 175.257 174.600 0.177 0.000 0.975 264 S CA -0.442 57.858 58.200 0.167 0.000 0.918 264 S CB -1.237 62.115 63.200 0.254 0.000 0.772 264 S HN -0.025 nan 8.310 nan 0.000 0.531 265 F N 5.377 125.280 119.950 -0.078 0.000 2.593 265 F HA 0.217 4.743 4.527 -0.002 0.000 0.393 265 F C -1.438 174.249 175.800 -0.189 0.000 1.037 265 F CA -2.439 55.435 58.000 -0.210 0.000 1.195 265 F CB 0.694 39.485 39.000 -0.348 0.000 1.034 265 F HN 0.020 nan 8.300 nan 0.000 0.552 266 P HA -0.112 nan 4.420 nan 0.000 0.226 266 P C -0.757 175.814 177.300 -1.215 0.000 1.153 266 P CA 1.431 63.929 63.100 -1.004 0.000 0.777 266 P CB 0.075 31.052 31.700 -1.206 0.000 0.794 267 Y N -1.778 117.965 120.300 -0.929 0.000 2.630 267 Y HA 0.571 5.120 4.550 -0.002 0.000 0.337 267 Y C 2.159 177.950 175.900 -0.182 0.000 1.051 267 Y CA -0.569 57.230 58.100 -0.502 0.000 1.121 267 Y CB 0.186 38.403 38.460 -0.405 0.000 1.299 267 Y HN -0.324 nan 8.280 nan 0.000 0.498 268 G N -0.261 108.586 108.800 0.078 0.000 2.422 268 G HA2 0.311 4.270 3.960 -0.002 0.000 0.218 268 G HA3 0.311 4.270 3.960 -0.002 0.000 0.218 268 G C 0.378 175.441 174.900 0.272 0.000 1.146 268 G CA 0.936 46.099 45.100 0.106 0.000 0.769 268 G HN 0.962 nan 8.290 nan 0.000 0.547 269 G N -1.852 107.161 108.800 0.355 0.000 2.576 269 G HA2 0.513 4.472 3.960 -0.002 0.000 0.290 269 G HA3 0.513 4.472 3.960 -0.002 0.000 0.290 269 G C -1.862 173.287 174.900 0.415 0.000 1.442 269 G CA -0.648 44.696 45.100 0.406 0.000 0.792 269 G HN 0.296 nan 8.290 nan 0.000 0.491 270 M N 1.364 121.167 119.600 0.338 0.000 2.271 270 M HA 0.385 4.864 4.480 -0.002 0.000 0.285 270 M C 0.020 176.344 176.300 0.039 0.000 1.059 270 M CA -1.065 54.343 55.300 0.181 0.000 0.940 270 M CB 1.959 34.676 32.600 0.196 0.000 1.636 270 M HN 0.553 nan 8.290 nan 0.000 0.460 271 E N 2.525 122.741 120.200 0.027 0.000 2.705 271 E HA 0.057 4.406 4.350 -0.002 0.000 0.272 271 E C -1.095 175.401 176.600 -0.172 0.000 1.528 271 E CA 0.030 56.430 56.400 0.000 0.000 1.750 271 E CB -1.142 28.573 29.700 0.025 0.000 1.439 271 E HN 0.805 nan 8.360 nan 0.000 0.449 272 N N 2.932 121.469 118.700 -0.271 0.000 2.447 272 N HA 0.060 4.799 4.740 -0.002 0.000 0.263 272 N C -2.507 172.807 175.510 -0.327 0.000 1.226 272 N CA -1.097 51.733 53.050 -0.367 0.000 0.906 272 N CB 0.406 38.530 38.487 -0.606 0.000 1.060 272 N HN 0.119 nan 8.380 nan 0.000 0.468 273 P HA -0.038 nan 4.420 nan 0.000 0.264 273 P C 0.001 177.156 177.300 -0.242 0.000 1.193 273 P CA 0.027 62.812 63.100 -0.525 0.000 0.763 273 P CB 0.431 31.747 31.700 -0.640 0.000 0.810 274 C N 1.350 120.560 119.300 -0.151 0.000 5.467 274 C HA -0.188 4.271 4.460 -0.002 0.000 0.269 274 C C 0.378 175.328 174.990 -0.067 0.000 1.868 274 C CA 0.525 59.551 59.018 0.013 0.000 1.676 274 C CB -2.328 25.450 27.740 0.063 0.000 2.513 274 C HN 0.639 nan 8.230 nan 0.000 0.533 275 L N 1.151 122.285 121.223 -0.148 0.000 2.490 275 L HA 0.460 4.799 4.340 -0.002 0.000 0.261 275 L C 0.028 176.844 176.870 -0.090 0.000 1.232 275 L CA 0.409 55.181 54.840 -0.114 0.000 0.892 275 L CB 0.729 42.777 42.059 -0.019 0.000 1.085 275 L HN 0.168 nan 8.230 nan 0.000 0.491 276 T N 3.783 118.198 114.554 -0.232 0.000 2.916 276 T HA 0.327 4.676 4.350 -0.002 0.000 0.303 276 T C -0.204 174.585 174.700 0.149 0.000 1.025 276 T CA 0.593 62.640 62.100 -0.088 0.000 1.142 276 T CB -0.021 68.773 68.868 -0.124 0.000 0.947 276 T HN 0.151 nan 8.240 nan 0.000 0.544 277 F N 3.208 123.037 119.950 -0.201 0.000 2.399 277 F HA 0.569 5.094 4.527 -0.002 0.000 0.334 277 F C 0.510 176.132 175.800 -0.296 0.000 1.097 277 F CA -1.568 56.218 58.000 -0.356 0.000 1.076 277 F CB 0.952 39.617 39.000 -0.560 0.000 1.162 277 F HN 0.275 nan 8.300 nan 0.000 0.495 278 V N -0.813 118.982 119.914 -0.200 0.000 3.007 278 V HA 0.638 4.757 4.120 -0.002 0.000 0.311 278 V C -0.290 175.775 176.094 -0.048 0.000 1.120 278 V CA -0.894 61.368 62.300 -0.062 0.000 0.980 278 V CB 1.328 33.090 31.823 -0.102 0.000 1.033 278 V HN 0.749 nan 8.190 nan 0.000 0.429 279 T N 3.240 117.902 114.554 0.180 0.000 2.919 279 T HA 0.378 4.727 4.350 -0.002 0.000 0.302 279 T C -1.105 173.691 174.700 0.160 0.000 1.031 279 T CA -0.756 61.465 62.100 0.202 0.000 1.127 279 T CB 1.195 70.192 68.868 0.215 0.000 0.952 279 T HN 0.843 nan 8.240 nan 0.000 0.540 280 P HA -0.027 nan 4.420 nan 0.000 0.230 280 P C 1.284 178.670 177.300 0.143 0.000 1.158 280 P CA 0.823 63.998 63.100 0.125 0.000 0.769 280 P CB -0.380 31.360 31.700 0.067 0.000 0.807 281 T N -3.209 111.445 114.554 0.166 0.000 3.113 281 T HA 0.005 4.354 4.350 -0.002 0.000 0.263 281 T C 1.718 176.540 174.700 0.204 0.000 1.143 281 T CA 0.395 62.609 62.100 0.191 0.000 1.090 281 T CB -1.069 67.984 68.868 0.308 0.000 0.922 281 T HN 0.076 nan 8.240 nan 0.000 0.521 282 L N 0.003 121.364 121.223 0.230 0.000 2.395 282 L HA 0.265 4.604 4.340 -0.002 0.000 0.218 282 L C 1.060 178.041 176.870 0.185 0.000 1.130 282 L CA 0.372 55.371 54.840 0.265 0.000 0.826 282 L CB -0.424 41.888 42.059 0.421 0.000 0.941 282 L HN 0.313 nan 8.230 nan 0.000 0.451 283 L N 0.936 122.232 121.223 0.121 0.000 2.376 283 L HA 0.088 4.427 4.340 -0.002 0.000 0.250 283 L C 1.526 178.413 176.870 0.029 0.000 1.335 283 L CA -0.406 54.446 54.840 0.020 0.000 1.214 283 L CB 0.066 42.132 42.059 0.011 0.000 1.395 283 L HN 0.097 nan 8.230 nan 0.000 0.424 284 A N 1.164 124.008 122.820 0.040 0.000 2.132 284 A HA 0.306 4.625 4.320 -0.002 0.000 0.213 284 A C 1.825 179.425 177.584 0.026 0.000 1.154 284 A CA 0.785 52.842 52.037 0.033 0.000 0.753 284 A CB -0.006 19.017 19.000 0.037 0.000 0.826 284 A HN 0.786 nan 8.150 nan 0.000 0.469 285 G N -0.039 108.793 108.800 0.054 0.000 2.175 285 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.244 285 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.244 285 G C 0.182 175.187 174.900 0.175 0.000 0.982 285 G CA 0.980 46.114 45.100 0.058 0.000 0.641 285 G HN 0.947 nan 8.290 nan 0.000 0.527 286 D N -0.908 119.601 120.400 0.182 0.000 2.538 286 D HA 0.216 4.854 4.640 -0.002 0.000 0.241 286 D C 0.943 177.307 176.300 0.107 0.000 1.297 286 D CA 0.409 54.513 54.000 0.174 0.000 0.804 286 D CB -0.424 40.412 40.800 0.061 0.000 1.122 286 D HN 0.443 nan 8.370 nan 0.000 0.519 287 K N -0.323 120.128 120.400 0.085 0.000 3.500 287 K HA -0.214 4.105 4.320 -0.002 0.000 0.313 287 K C 1.155 177.822 176.600 0.111 0.000 1.338 287 K CA 1.055 57.373 56.287 0.051 0.000 0.963 287 K CB -2.205 30.289 32.500 -0.010 0.000 1.267 287 K HN 0.302 nan 8.250 nan 0.000 0.448 288 S N 0.347 116.090 115.700 0.072 0.000 2.481 288 S HA -0.023 4.445 4.470 -0.002 0.000 0.231 288 S C 1.250 175.955 174.600 0.175 0.000 0.996 288 S CA 0.588 58.818 58.200 0.049 0.000 0.942 288 S CB -0.014 63.089 63.200 -0.161 0.000 0.768 288 S HN 0.398 nan 8.310 nan 0.000 0.520 289 L N 2.335 123.668 121.223 0.184 0.000 2.791 289 L HA 0.272 4.611 4.340 -0.002 0.000 0.239 289 L C 1.921 178.957 176.870 0.277 0.000 1.203 289 L CA 0.272 55.249 54.840 0.229 0.000 1.002 289 L CB -0.166 42.015 42.059 0.203 0.000 1.295 289 L HN 0.443 nan 8.230 nan 0.000 0.504 290 S N -0.655 115.224 115.700 0.299 0.000 2.515 290 S HA -0.151 4.318 4.470 -0.002 0.000 0.231 290 S C 1.728 176.497 174.600 0.282 0.000 0.987 290 S CA 0.758 59.147 58.200 0.316 0.000 0.936 290 S CB -0.470 62.919 63.200 0.316 0.000 0.766 290 S HN 0.664 nan 8.310 nan 0.000 0.528 291 N N 2.105 120.971 118.700 0.277 0.000 2.272 291 N HA -0.120 4.619 4.740 -0.002 0.000 0.185 291 N C 1.503 177.140 175.510 0.212 0.000 1.014 291 N CA 1.439 54.628 53.050 0.231 0.000 0.870 291 N CB -0.759 37.840 38.487 0.186 0.000 0.975 291 N HN 0.423 nan 8.380 nan 0.000 0.433 292 V N 1.558 121.591 119.914 0.199 0.000 2.427 292 V HA -0.155 3.964 4.120 -0.002 0.000 0.248 292 V C 2.587 178.813 176.094 0.220 0.000 1.051 292 V CA 0.910 63.320 62.300 0.182 0.000 1.048 292 V CB -0.386 31.526 31.823 0.149 0.000 0.666 292 V HN 0.229 nan 8.190 nan 0.000 0.456 293 I N 0.778 121.464 120.570 0.192 0.000 2.202 293 I HA -0.181 3.988 4.170 -0.002 0.000 0.242 293 I C 2.745 178.980 176.117 0.196 0.000 1.091 293 I CA 1.896 63.299 61.300 0.170 0.000 1.368 293 I CB -1.686 36.398 38.000 0.140 0.000 1.058 293 I HN 0.309 nan 8.210 nan 0.000 0.410 294 A N 0.081 123.015 122.820 0.189 0.000 1.940 294 A HA -0.291 4.028 4.320 -0.002 0.000 0.219 294 A C 2.292 179.976 177.584 0.167 0.000 1.176 294 A CA 2.141 54.270 52.037 0.153 0.000 0.631 294 A CB -1.131 17.962 19.000 0.155 0.000 0.814 294 A HN 0.573 nan 8.150 nan 0.000 0.446 295 H N -0.345 118.796 119.070 0.119 0.000 2.326 295 H HA -0.085 4.470 4.556 -0.002 0.000 0.301 295 H C 1.962 177.367 175.328 0.129 0.000 1.081 295 H CA 1.828 57.937 56.048 0.101 0.000 1.334 295 H CB 0.104 29.942 29.762 0.126 0.000 1.385 295 H HN 0.375 nan 8.280 nan 0.000 0.504 296 E N 0.456 120.876 120.200 0.367 0.000 2.150 296 E HA -0.128 4.220 4.350 -0.002 0.000 0.193 296 E C 2.516 179.319 176.600 0.339 0.000 0.985 296 E CA 0.879 57.517 56.400 0.397 0.000 0.814 296 E CB -0.170 29.755 29.700 0.374 0.000 0.752 296 E HN 0.623 nan 8.360 nan 0.000 0.466 297 I N 1.106 121.819 120.570 0.238 0.000 2.226 297 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 297 I C 2.131 178.438 176.117 0.317 0.000 1.100 297 I CA 1.012 62.375 61.300 0.105 0.000 1.374 297 I CB -0.159 37.794 38.000 -0.080 0.000 1.057 297 I HN -0.034 nan 8.210 nan 0.000 0.413 298 S N -0.737 115.099 115.700 0.227 0.000 2.423 298 S HA -0.165 4.304 4.470 -0.002 0.000 0.231 298 S C 1.846 176.638 174.600 0.321 0.000 1.014 298 S CA 0.756 59.119 58.200 0.272 0.000 0.965 298 S CB -0.427 62.790 63.200 0.027 0.000 0.785 298 S HN 0.432 nan 8.310 nan 0.000 0.495 299 H N 1.567 120.752 119.070 0.192 0.000 2.489 299 H HA 0.104 4.659 4.556 -0.002 0.000 0.293 299 H C 2.068 177.463 175.328 0.113 0.000 1.066 299 H CA 0.779 56.909 56.048 0.136 0.000 1.305 299 H CB -0.335 29.479 29.762 0.086 0.000 1.386 299 H HN 0.299 nan 8.280 nan 0.000 0.551 300 S N -0.429 115.404 115.700 0.220 0.000 2.493 300 S HA -0.140 4.329 4.470 -0.002 0.000 0.243 300 S C 1.457 175.968 174.600 -0.149 0.000 0.991 300 S CA 0.668 58.787 58.200 -0.135 0.000 0.957 300 S CB 0.003 63.039 63.200 -0.274 0.000 0.756 300 S HN 0.555 nan 8.310 nan 0.000 0.521 301 W N 0.687 122.115 121.300 0.213 0.000 3.614 301 W HA 0.139 4.798 4.660 -0.002 0.000 0.229 301 W C 0.556 177.125 176.519 0.083 0.000 0.916 301 W CA 0.103 57.528 57.345 0.134 0.000 2.162 301 W CB -1.010 28.507 29.460 0.094 0.000 1.061 301 W HN 0.131 nan 8.180 nan 0.000 0.704 302 T N -0.151 114.633 114.554 0.383 0.000 2.739 302 T HA 0.561 4.910 4.350 -0.002 0.000 0.298 302 T C 0.663 175.546 174.700 0.306 0.000 0.929 302 T CA 0.713 62.964 62.100 0.251 0.000 1.014 302 T CB 0.945 69.962 68.868 0.249 0.000 0.914 302 T HN 0.440 nan 8.240 nan 0.000 0.509 303 G N 4.495 113.424 108.800 0.215 0.000 3.151 303 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.197 303 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.197 303 G C 0.970 175.954 174.900 0.141 0.000 1.682 303 G CA -0.038 45.200 45.100 0.230 0.000 1.205 303 G HN 0.546 nan 8.290 nan 0.000 0.510 304 N N 0.670 119.433 118.700 0.105 0.000 2.333 304 N HA 0.274 5.013 4.740 -0.002 0.000 0.178 304 N C 2.212 177.839 175.510 0.195 0.000 1.018 304 N CA 1.087 54.161 53.050 0.040 0.000 0.882 304 N CB -0.039 38.330 38.487 -0.198 0.000 0.984 304 N HN 0.482 nan 8.380 nan 0.000 0.434 305 L N -0.399 120.910 121.223 0.144 0.000 2.189 305 L HA 0.191 4.530 4.340 -0.002 0.000 0.199 305 L C 0.448 177.247 176.870 -0.118 0.000 1.074 305 L CA 0.312 55.122 54.840 -0.051 0.000 0.783 305 L CB 0.229 42.185 42.059 -0.171 0.000 0.955 305 L HN -0.049 nan 8.230 nan 0.000 0.460 306 V N 0.665 120.525 119.914 -0.090 0.000 2.350 306 V HA 0.355 4.474 4.120 -0.002 0.000 0.276 306 V C -0.585 175.469 176.094 -0.067 0.000 1.028 306 V CA -0.075 62.142 62.300 -0.138 0.000 0.860 306 V CB 1.378 33.019 31.823 -0.303 0.000 0.990 306 V HN 0.163 nan 8.190 nan 0.000 0.453 307 T N 7.092 121.606 114.554 -0.067 0.000 2.863 307 T HA 0.393 4.742 4.350 -0.002 0.000 0.285 307 T C -0.237 174.419 174.700 -0.074 0.000 1.009 307 T CA -0.595 61.497 62.100 -0.014 0.000 0.989 307 T CB 0.947 69.826 68.868 0.019 0.000 1.004 307 T HN 0.897 nan 8.240 nan 0.000 0.455 308 N N 2.193 120.856 118.700 -0.062 0.000 2.454 308 N HA 0.041 4.780 4.740 -0.002 0.000 0.260 308 N C 0.909 176.309 175.510 -0.182 0.000 1.218 308 N CA -0.443 52.542 53.050 -0.108 0.000 0.904 308 N CB 1.375 39.845 38.487 -0.028 0.000 1.065 308 N HN 0.614 nan 8.380 nan 0.000 0.462 309 K N 1.378 121.684 120.400 -0.156 0.000 2.155 309 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 309 K C 0.465 176.955 176.600 -0.183 0.000 1.052 309 K CA 1.147 57.341 56.287 -0.156 0.000 0.948 309 K CB 0.115 32.536 32.500 -0.131 0.000 0.728 309 K HN 0.840 nan 8.250 nan 0.000 0.448 310 T N -4.899 109.584 114.554 -0.118 0.000 2.865 310 T HA 0.229 4.578 4.350 -0.002 0.000 0.294 310 T C 0.102 174.693 174.700 -0.183 0.000 1.119 310 T CA -0.952 61.033 62.100 -0.192 0.000 1.007 310 T CB 0.343 69.229 68.868 0.029 0.000 1.225 310 T HN 0.298 nan 8.240 nan 0.000 0.515 311 W N 0.183 121.507 121.300 0.040 0.000 2.595 311 W HA 0.089 4.748 4.660 -0.002 0.000 0.257 311 W C 1.410 177.947 176.519 0.030 0.000 1.267 311 W CA 0.038 57.376 57.345 -0.011 0.000 1.300 311 W CB -0.167 29.214 29.460 -0.132 0.000 1.120 311 W HN 0.706 nan 8.180 nan 0.000 0.618 312 D N -1.134 119.363 120.400 0.162 0.000 2.221 312 D HA -0.158 4.481 4.640 -0.002 0.000 0.204 312 D C 1.236 177.477 176.300 -0.098 0.000 0.982 312 D CA 1.320 55.314 54.000 -0.010 0.000 0.857 312 D CB -0.359 40.349 40.800 -0.153 0.000 0.934 312 D HN 0.348 nan 8.370 nan 0.000 0.475 313 H N -0.999 118.210 119.070 0.232 0.000 2.469 313 H HA 0.060 4.615 4.556 -0.002 0.000 0.286 313 H C 1.048 176.464 175.328 0.146 0.000 1.106 313 H CA -0.416 55.757 56.048 0.209 0.000 1.055 313 H CB -0.185 29.620 29.762 0.072 0.000 1.618 313 H HN 0.049 nan 8.280 nan 0.000 0.559 314 F N 2.325 122.381 119.950 0.177 0.000 2.192 314 F HA -0.262 4.264 4.527 -0.002 0.000 0.301 314 F C 2.308 178.162 175.800 0.089 0.000 1.079 314 F CA 1.205 59.302 58.000 0.162 0.000 1.303 314 F CB -0.268 38.864 39.000 0.221 0.000 1.024 314 F HN 0.400 nan 8.300 nan 0.000 0.494 315 W N 0.623 121.899 121.300 -0.040 0.000 2.392 315 W HA -0.187 4.472 4.660 -0.002 0.000 0.279 315 W C 1.526 177.947 176.519 -0.164 0.000 1.225 315 W CA 0.953 58.183 57.345 -0.192 0.000 1.233 315 W CB -1.471 27.938 29.460 -0.084 0.000 1.122 315 W HN 0.126 nan 8.180 nan 0.000 0.561 316 L N 1.498 122.096 121.223 -1.041 0.000 2.046 316 L HA -0.278 4.061 4.340 -0.002 0.000 0.208 316 L C 2.513 179.218 176.870 -0.276 0.000 1.077 316 L CA 1.942 56.240 54.840 -0.904 0.000 0.747 316 L CB -1.142 40.507 42.059 -0.684 0.000 0.896 316 L HN -0.023 nan 8.230 nan 0.000 0.432 317 N N -0.384 118.184 118.700 -0.220 0.000 2.084 317 N HA -0.169 4.569 4.740 -0.002 0.000 0.190 317 N C 1.851 177.321 175.510 -0.066 0.000 1.030 317 N CA 1.223 54.243 53.050 -0.050 0.000 0.849 317 N CB -0.084 38.406 38.487 0.004 0.000 1.012 317 N HN 0.272 nan 8.380 nan 0.000 0.423 318 E N -0.488 119.496 120.200 -0.360 0.000 2.102 318 E HA 0.118 4.467 4.350 -0.002 0.000 0.190 318 E C 2.091 178.627 176.600 -0.107 0.000 0.971 318 E CA 0.668 56.826 56.400 -0.404 0.000 0.821 318 E CB -0.764 28.257 29.700 -1.131 0.000 0.777 318 E HN 0.360 nan 8.360 nan 0.000 0.460 319 G N 0.837 109.622 108.800 -0.025 0.000 2.446 319 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 319 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 319 G C 1.281 176.253 174.900 0.121 0.000 1.168 319 G CA 1.193 46.377 45.100 0.140 0.000 0.771 319 G HN 0.324 nan 8.290 nan 0.000 0.551 320 H N -0.376 118.745 119.070 0.084 0.000 2.428 320 H HA 0.060 4.615 4.556 -0.002 0.000 0.296 320 H C 2.878 178.324 175.328 0.196 0.000 1.062 320 H CA 1.618 57.766 56.048 0.167 0.000 1.350 320 H CB 0.053 29.875 29.762 0.100 0.000 1.403 320 H HN 0.287 nan 8.280 nan 0.000 0.533 321 T N -0.337 114.294 114.554 0.129 0.000 2.857 321 T HA -0.096 4.253 4.350 -0.002 0.000 0.266 321 T C 2.244 176.922 174.700 -0.037 0.000 1.048 321 T CA 1.081 63.108 62.100 -0.122 0.000 1.139 321 T CB -0.277 68.164 68.868 -0.711 0.000 0.874 321 T HN 0.091 nan 8.240 nan 0.000 0.455 322 V N 0.588 120.590 119.914 0.148 0.000 2.407 322 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 322 V C 1.999 178.266 176.094 0.289 0.000 1.055 322 V CA 1.475 63.925 62.300 0.250 0.000 1.049 322 V CB -0.715 31.284 31.823 0.293 0.000 0.662 322 V HN 0.492 nan 8.190 nan 0.000 0.455 323 Y N 0.438 120.970 120.300 0.386 0.000 2.145 323 Y HA -0.215 4.334 4.550 -0.002 0.000 0.286 323 Y C 2.226 178.323 175.900 0.329 0.000 1.145 323 Y CA 1.725 60.109 58.100 0.473 0.000 1.148 323 Y CB -0.189 38.503 38.460 0.386 0.000 0.981 323 Y HN 0.128 nan 8.280 nan 0.000 0.507 324 L N 0.077 121.506 121.223 0.344 0.000 2.056 324 L HA -0.207 4.132 4.340 -0.002 0.000 0.207 324 L C 2.571 179.505 176.870 0.106 0.000 1.078 324 L CA 1.822 56.789 54.840 0.213 0.000 0.749 324 L CB -0.757 41.402 42.059 0.167 0.000 0.901 324 L HN 0.322 nan 8.230 nan 0.000 0.433 325 E N 0.822 121.068 120.200 0.078 0.000 2.065 325 E HA -0.302 4.046 4.350 -0.002 0.000 0.201 325 E C 2.284 178.908 176.600 0.039 0.000 1.016 325 E CA 1.753 58.196 56.400 0.071 0.000 0.818 325 E CB -0.006 29.766 29.700 0.120 0.000 0.749 325 E HN 0.411 nan 8.360 nan 0.000 0.453 326 R N -1.012 119.463 120.500 -0.043 0.000 2.153 326 R HA -0.042 4.297 4.340 -0.002 0.000 0.218 326 R C 2.523 178.757 176.300 -0.110 0.000 1.072 326 R CA 0.872 56.889 56.100 -0.137 0.000 0.990 326 R CB -0.195 29.921 30.300 -0.307 0.000 0.889 326 R HN 0.354 nan 8.270 nan 0.000 0.452 327 H N 0.755 119.783 119.070 -0.069 0.000 2.357 327 H HA -0.024 4.531 4.556 -0.002 0.000 0.301 327 H C 2.148 177.476 175.328 -0.000 0.000 1.082 327 H CA 1.272 57.293 56.048 -0.045 0.000 1.342 327 H CB -0.008 29.703 29.762 -0.086 0.000 1.389 327 H HN 0.141 nan 8.280 nan 0.000 0.511 328 I N -0.163 120.482 120.570 0.124 0.000 2.127 328 I HA -0.333 3.836 4.170 -0.002 0.000 0.241 328 I C 2.643 178.810 176.117 0.083 0.000 1.075 328 I CA 1.180 62.523 61.300 0.072 0.000 1.334 328 I CB -0.314 37.720 38.000 0.057 0.000 1.040 328 I HN 0.224 nan 8.210 nan 0.000 0.405 329 C N 0.780 120.164 119.300 0.140 0.000 2.435 329 C HA -0.051 4.407 4.460 -0.002 0.000 0.279 329 C C 2.921 178.103 174.990 0.319 0.000 1.321 329 C CA 0.893 60.077 59.018 0.277 0.000 1.752 329 C CB -1.672 26.267 27.740 0.332 0.000 1.959 329 C HN 0.686 nan 8.230 nan 0.000 0.500 330 G N 0.153 109.081 108.800 0.213 0.000 2.408 330 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.217 330 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.217 330 G C 1.841 176.838 174.900 0.162 0.000 1.150 330 G CA 0.289 45.525 45.100 0.226 0.000 0.776 330 G HN 0.454 nan 8.290 nan 0.000 0.542 331 R N -0.589 119.972 120.500 0.100 0.000 2.092 331 R HA 0.070 4.409 4.340 -0.002 0.000 0.231 331 R C 2.392 178.654 176.300 -0.064 0.000 1.119 331 R CA 0.502 56.621 56.100 0.031 0.000 0.970 331 R CB -0.684 29.623 30.300 0.011 0.000 0.864 331 R HN 0.322 nan 8.270 nan 0.000 0.440 332 L N -0.816 120.304 121.223 -0.173 0.000 2.131 332 L HA -0.004 4.335 4.340 -0.002 0.000 0.206 332 L C 1.149 177.608 176.870 -0.686 0.000 1.087 332 L CA 1.714 56.232 54.840 -0.538 0.000 0.767 332 L CB -0.107 41.444 42.059 -0.848 0.000 0.917 332 L HN 0.018 nan 8.230 nan 0.000 0.441 333 F N -1.298 118.694 119.950 0.069 0.000 2.798 333 F HA 0.595 5.121 4.527 -0.002 0.000 0.328 333 F C 0.882 176.708 175.800 0.043 0.000 1.098 333 F CA -0.031 57.961 58.000 -0.014 0.000 1.172 333 F CB 0.087 38.962 39.000 -0.208 0.000 1.072 333 F HN -0.039 nan 8.300 nan 0.000 0.555 334 G N 0.951 109.889 108.800 0.230 0.000 2.576 334 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.686 334 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.686 334 G C 0.075 175.119 174.900 0.240 0.000 1.242 334 G CA -0.367 44.849 45.100 0.193 0.000 0.819 334 G HN 0.069 nan 8.290 nan 0.000 0.655 335 E N 0.369 120.680 120.200 0.184 0.000 2.153 335 E HA -0.052 4.297 4.350 -0.002 0.000 0.194 335 E C 2.231 178.962 176.600 0.218 0.000 0.988 335 E CA 2.134 58.656 56.400 0.203 0.000 0.811 335 E CB -0.078 29.706 29.700 0.139 0.000 0.746 335 E HN 0.601 nan 8.360 nan 0.000 0.466 336 K N -0.835 119.669 120.400 0.174 0.000 2.148 336 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 336 K C 1.846 178.639 176.600 0.321 0.000 1.050 336 K CA 1.120 57.519 56.287 0.186 0.000 0.942 336 K CB -0.264 32.314 32.500 0.131 0.000 0.724 336 K HN 0.161 nan 8.250 nan 0.000 0.446 337 F N 2.050 122.083 119.950 0.138 0.000 2.206 337 F HA -0.062 4.463 4.527 -0.002 0.000 0.298 337 F C 2.341 178.264 175.800 0.205 0.000 1.090 337 F CA 1.050 59.129 58.000 0.133 0.000 1.323 337 F CB -0.121 38.926 39.000 0.078 0.000 1.028 337 F HN -0.147 nan 8.300 nan 0.000 0.492 338 R N -0.768 119.851 120.500 0.199 0.000 2.081 338 R HA -0.182 4.156 4.340 -0.002 0.000 0.235 338 R C 2.376 178.711 176.300 0.058 0.000 1.131 338 R CA 1.919 58.047 56.100 0.047 0.000 0.960 338 R CB -0.662 29.712 30.300 0.123 0.000 0.856 338 R HN 0.411 nan 8.270 nan 0.000 0.436 339 H N -1.210 117.928 119.070 0.112 0.000 2.423 339 H HA -0.150 4.405 4.556 -0.002 0.000 0.297 339 H C 1.894 177.327 175.328 0.176 0.000 1.075 339 H CA 1.508 57.673 56.048 0.195 0.000 1.342 339 H CB -0.079 29.850 29.762 0.278 0.000 1.395 339 H HN 0.254 nan 8.280 nan 0.000 0.530 340 F N 2.105 122.121 119.950 0.111 0.000 2.102 340 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 340 F C 1.901 177.619 175.800 -0.137 0.000 1.105 340 F CA 1.615 59.622 58.000 0.012 0.000 1.239 340 F CB -0.330 38.699 39.000 0.048 0.000 0.991 340 F HN 0.035 nan 8.300 nan 0.000 0.474 341 N N 0.087 118.657 118.700 -0.217 0.000 2.188 341 N HA -0.114 4.625 4.740 -0.002 0.000 0.184 341 N C 2.035 177.310 175.510 -0.392 0.000 1.018 341 N CA 0.882 53.696 53.050 -0.393 0.000 0.858 341 N CB -0.351 37.855 38.487 -0.468 0.000 0.989 341 N HN 0.381 nan 8.380 nan 0.000 0.426 342 A N 1.186 123.806 122.820 -0.333 0.000 1.883 342 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 342 A C 2.109 179.637 177.584 -0.092 0.000 1.186 342 A CA 1.209 53.099 52.037 -0.245 0.000 0.624 342 A CB -0.757 18.077 19.000 -0.277 0.000 0.822 342 A HN 0.261 nan 8.150 nan 0.000 0.444 343 L N 0.035 121.112 121.223 -0.242 0.000 2.093 343 L HA 0.047 4.386 4.340 -0.002 0.000 0.208 343 L C 2.391 179.050 176.870 -0.353 0.000 1.085 343 L CA 2.175 56.662 54.840 -0.590 0.000 0.755 343 L CB -1.150 40.605 42.059 -0.507 0.000 0.904 343 L HN 0.304 nan 8.230 nan 0.000 0.435 344 G N -0.934 107.629 108.800 -0.394 0.000 2.442 344 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.219 344 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.219 344 G C 1.524 176.315 174.900 -0.182 0.000 1.141 344 G CA 0.611 45.515 45.100 -0.327 0.000 0.763 344 G HN 0.583 nan 8.290 nan 0.000 0.554 345 G N -0.096 108.601 108.800 -0.172 0.000 2.418 345 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 345 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 345 G C 1.592 176.513 174.900 0.036 0.000 1.158 345 G CA 0.858 45.903 45.100 -0.092 0.000 0.771 345 G HN 0.428 nan 8.290 nan 0.000 0.545 346 W N 2.051 123.293 121.300 -0.096 0.000 2.342 346 W HA -0.091 4.568 4.660 -0.002 0.000 0.297 346 W C 2.220 178.686 176.519 -0.089 0.000 1.213 346 W CA 1.590 58.901 57.345 -0.055 0.000 1.251 346 W CB -0.479 28.901 29.460 -0.133 0.000 1.136 346 W HN 0.221 nan 8.180 nan 0.000 0.526 347 G N 0.449 109.287 108.800 0.063 0.000 2.422 347 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.218 347 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.218 347 G C 1.357 176.203 174.900 -0.091 0.000 1.146 347 G CA 0.865 45.955 45.100 -0.017 0.000 0.769 347 G HN 0.181 nan 8.290 nan 0.000 0.547 348 E N 0.019 120.165 120.200 -0.091 0.000 2.150 348 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 348 E C 2.460 178.986 176.600 -0.124 0.000 0.985 348 E CA 0.377 56.721 56.400 -0.093 0.000 0.814 348 E CB -0.356 29.295 29.700 -0.081 0.000 0.752 348 E HN 0.384 nan 8.360 nan 0.000 0.466 349 L N 1.537 122.655 121.223 -0.174 0.000 2.046 349 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 349 L C 2.150 178.850 176.870 -0.284 0.000 1.077 349 L CA 1.755 56.451 54.840 -0.240 0.000 0.747 349 L CB -0.528 41.305 42.059 -0.378 0.000 0.896 349 L HN 0.059 nan 8.230 nan 0.000 0.432 350 Q N -0.689 118.905 119.800 -0.344 0.000 2.096 350 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 350 Q C 1.964 177.873 176.000 -0.152 0.000 0.982 350 Q CA 1.801 57.453 55.803 -0.251 0.000 0.850 350 Q CB -0.295 28.338 28.738 -0.175 0.000 0.901 350 Q HN 0.562 nan 8.270 nan 0.000 0.422 351 N N 0.081 118.702 118.700 -0.132 0.000 2.084 351 N HA -0.106 4.633 4.740 -0.002 0.000 0.190 351 N C 1.853 177.285 175.510 -0.129 0.000 1.030 351 N CA 1.388 54.371 53.050 -0.113 0.000 0.849 351 N CB -0.445 37.984 38.487 -0.097 0.000 1.012 351 N HN 0.051 nan 8.380 nan 0.000 0.423 352 S N 0.172 115.797 115.700 -0.125 0.000 2.368 352 S HA -0.052 4.417 4.470 -0.002 0.000 0.225 352 S C 2.180 176.752 174.600 -0.048 0.000 1.030 352 S CA 0.738 58.864 58.200 -0.123 0.000 0.999 352 S CB -0.247 62.935 63.200 -0.029 0.000 0.844 352 S HN 0.094 nan 8.310 nan 0.000 0.459 353 V N 1.721 121.616 119.914 -0.032 0.000 2.427 353 V HA -0.137 3.982 4.120 -0.002 0.000 0.248 353 V C 2.343 178.435 176.094 -0.004 0.000 1.051 353 V CA 1.716 64.022 62.300 0.010 0.000 1.048 353 V CB -0.467 31.315 31.823 -0.069 0.000 0.666 353 V HN 0.429 nan 8.190 nan 0.000 0.456 354 K N -0.259 120.108 120.400 -0.055 0.000 2.057 354 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 354 K C 2.173 178.734 176.600 -0.065 0.000 1.050 354 K CA 1.842 58.097 56.287 -0.052 0.000 0.935 354 K CB -0.248 32.213 32.500 -0.066 0.000 0.715 354 K HN 0.450 nan 8.250 nan 0.000 0.439 355 T N 0.504 114.979 114.554 -0.130 0.000 2.708 355 T HA -0.096 4.253 4.350 -0.002 0.000 0.266 355 T C 1.399 175.976 174.700 -0.205 0.000 1.037 355 T CA 1.385 63.359 62.100 -0.211 0.000 1.146 355 T CB -0.266 68.389 68.868 -0.354 0.000 0.865 355 T HN 0.128 nan 8.240 nan 0.000 0.435 356 F N 1.317 121.194 119.950 -0.123 0.000 2.259 356 F HA 0.311 4.836 4.527 -0.002 0.000 0.298 356 F C 1.793 177.548 175.800 -0.075 0.000 1.088 356 F CA 0.557 58.423 58.000 -0.223 0.000 1.358 356 F CB -0.726 38.066 39.000 -0.346 0.000 1.040 356 F HN 0.363 nan 8.300 nan 0.000 0.505 357 G N 0.397 109.285 108.800 0.145 0.000 2.788 357 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.686 357 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.686 357 G C 0.505 175.472 174.900 0.111 0.000 1.147 357 G CA -0.174 44.993 45.100 0.111 0.000 0.755 357 G HN 0.424 nan 8.290 nan 0.000 0.634 358 E N -0.464 119.767 120.200 0.051 0.000 2.478 358 E HA -0.032 4.317 4.350 -0.002 0.000 0.198 358 E C 1.658 178.270 176.600 0.020 0.000 1.046 358 E CA 1.431 57.846 56.400 0.023 0.000 0.870 358 E CB -0.037 29.659 29.700 -0.007 0.000 0.818 358 E HN 0.929 nan 8.360 nan 0.000 0.527 359 T N -2.710 111.862 114.554 0.029 0.000 3.092 359 T HA 0.069 4.418 4.350 -0.002 0.000 0.258 359 T C 0.088 174.779 174.700 -0.015 0.000 1.031 359 T CA -0.509 61.590 62.100 -0.001 0.000 0.925 359 T CB -0.420 68.436 68.868 -0.020 0.000 1.036 359 T HN 0.249 nan 8.240 nan 0.000 0.544 360 H N 2.370 121.399 119.070 -0.069 0.000 2.803 360 H HA 0.258 4.813 4.556 -0.002 0.000 0.330 360 H C -1.709 173.512 175.328 -0.177 0.000 1.057 360 H CA -1.586 54.371 56.048 -0.152 0.000 1.458 360 H CB 1.351 31.028 29.762 -0.142 0.000 1.470 360 H HN -0.084 nan 8.280 nan 0.000 0.560 361 P HA -0.174 nan 4.420 nan 0.000 0.219 361 P C 0.478 177.899 177.300 0.203 0.000 1.146 361 P CA 1.014 64.074 63.100 -0.067 0.000 0.808 361 P CB 0.173 31.766 31.700 -0.178 0.000 0.779 362 F N -0.685 119.302 119.950 0.062 0.000 2.811 362 F HA 0.053 4.579 4.527 -0.002 0.000 0.301 362 F C 1.724 177.360 175.800 -0.274 0.000 1.151 362 F CA 0.732 58.580 58.000 -0.255 0.000 1.412 362 F CB -1.846 36.672 39.000 -0.804 0.000 1.113 362 F HN 0.039 nan 8.300 nan 0.000 0.579 363 T N -3.258 111.319 114.554 0.038 0.000 3.105 363 T HA 0.148 4.497 4.350 -0.002 0.000 0.253 363 T C 0.615 175.329 174.700 0.024 0.000 1.047 363 T CA -0.287 61.837 62.100 0.039 0.000 0.944 363 T CB -0.131 68.770 68.868 0.055 0.000 1.016 363 T HN -0.024 nan 8.240 nan 0.000 0.544 364 K N 0.477 120.906 120.400 0.048 0.000 2.154 364 K HA 0.394 4.713 4.320 -0.002 0.000 0.264 364 K C 0.693 177.302 176.600 0.015 0.000 1.008 364 K CA -0.670 55.638 56.287 0.035 0.000 0.937 364 K CB 1.267 33.817 32.500 0.083 0.000 1.002 364 K HN -0.071 nan 8.250 nan 0.000 0.469 365 L N 2.341 123.529 121.223 -0.057 0.000 2.023 365 L HA -0.022 4.316 4.340 -0.002 0.000 0.205 365 L C 0.227 177.055 176.870 -0.070 0.000 1.073 365 L CA 1.478 56.220 54.840 -0.163 0.000 0.745 365 L CB 0.387 42.181 42.059 -0.442 0.000 0.900 365 L HN 0.317 nan 8.230 nan 0.000 0.435 366 V N 1.741 121.643 119.914 -0.020 0.000 2.406 366 V HA 0.353 4.472 4.120 -0.002 0.000 0.272 366 V C 0.136 176.308 176.094 0.130 0.000 1.043 366 V CA -0.362 62.017 62.300 0.132 0.000 0.915 366 V CB 0.830 32.797 31.823 0.239 0.000 0.988 366 V HN 0.145 nan 8.190 nan 0.000 0.466 367 V N 1.312 121.283 119.914 0.096 0.000 3.177 367 V HA 0.766 4.885 4.120 -0.002 0.000 0.319 367 V C -0.708 175.426 176.094 0.066 0.000 1.125 367 V CA -0.789 61.566 62.300 0.093 0.000 1.029 367 V CB 2.233 34.101 31.823 0.074 0.000 1.119 367 V HN 0.726 nan 8.190 nan 0.000 0.452 368 D N 0.890 121.342 120.400 0.086 0.000 2.462 368 D HA 0.395 5.034 4.640 -0.002 0.000 0.245 368 D C 0.044 176.398 176.300 0.089 0.000 1.122 368 D CA -0.299 53.747 54.000 0.076 0.000 0.864 368 D CB 1.263 42.106 40.800 0.072 0.000 1.098 368 D HN 0.622 nan 8.370 nan 0.000 0.541 369 L N 2.739 124.006 121.223 0.074 0.000 2.728 369 L HA 0.164 4.503 4.340 -0.002 0.000 0.235 369 L C 0.601 177.533 176.870 0.104 0.000 1.197 369 L CA -0.066 54.812 54.840 0.064 0.000 0.992 369 L CB -0.049 42.031 42.059 0.035 0.000 1.263 369 L HN 0.266 nan 8.230 nan 0.000 0.484 370 T N 1.223 115.840 114.554 0.105 0.000 2.792 370 T HA -0.048 4.301 4.350 -0.002 0.000 0.286 370 T C 0.439 175.221 174.700 0.136 0.000 0.970 370 T CA 0.270 62.437 62.100 0.111 0.000 1.187 370 T CB 0.010 68.927 68.868 0.082 0.000 0.915 370 T HN 0.330 nan 8.240 nan 0.000 0.529 371 D N 0.877 121.394 120.400 0.194 0.000 3.012 371 D HA -0.143 4.496 4.640 -0.002 0.000 0.222 371 D C -0.282 176.167 176.300 0.247 0.000 1.167 371 D CA 0.687 54.838 54.000 0.251 0.000 0.854 371 D CB -0.737 40.154 40.800 0.150 0.000 1.107 371 D HN 0.390 nan 8.370 nan 0.000 0.421 372 I N 0.974 121.640 120.570 0.160 0.000 2.406 372 I HA 0.165 4.334 4.170 -0.002 0.000 0.290 372 I C 0.584 176.422 176.117 -0.465 0.000 0.999 372 I CA -0.766 60.507 61.300 -0.046 0.000 1.124 372 I CB 1.754 39.771 38.000 0.027 0.000 1.289 372 I HN -0.201 nan 8.210 nan 0.000 0.441 373 D N 8.844 128.734 120.400 -0.851 0.000 2.401 373 D HA 0.121 4.759 4.640 -0.002 0.000 0.254 373 D C -1.697 174.298 176.300 -0.510 0.000 1.192 373 D CA -1.634 51.708 54.000 -1.097 0.000 0.885 373 D CB 1.741 42.069 40.800 -0.787 0.000 1.147 373 D HN 0.190 nan 8.370 nan 0.000 0.478 374 P HA -0.130 nan 4.420 nan 0.000 0.216 374 P C 0.655 177.775 177.300 -0.300 0.000 1.150 374 P CA 0.923 63.785 63.100 -0.396 0.000 0.843 374 P CB 0.290 31.675 31.700 -0.525 0.000 0.787 375 D N -1.301 118.960 120.400 -0.232 0.000 2.263 375 D HA -0.076 4.563 4.640 -0.002 0.000 0.208 375 D C 1.791 178.065 176.300 -0.043 0.000 0.971 375 D CA 0.822 54.759 54.000 -0.105 0.000 0.867 375 D CB -0.279 40.503 40.800 -0.030 0.000 0.929 375 D HN 0.074 nan 8.370 nan 0.000 0.492 376 V N 0.694 120.557 119.914 -0.086 0.000 2.725 376 V HA -0.001 4.118 4.120 -0.002 0.000 0.247 376 V C 2.348 178.449 176.094 0.012 0.000 1.058 376 V CA 1.260 63.561 62.300 0.001 0.000 1.080 376 V CB -0.171 31.657 31.823 0.008 0.000 0.713 376 V HN 0.142 nan 8.190 nan 0.000 0.465 377 A N -1.079 121.602 122.820 -0.232 0.000 2.067 377 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 377 A C 1.164 178.602 177.584 -0.243 0.000 1.156 377 A CA 0.174 51.826 52.037 -0.641 0.000 0.683 377 A CB -0.492 17.919 19.000 -0.982 0.000 0.808 377 A HN 0.543 nan 8.150 nan 0.000 0.455 378 Y N 2.108 122.307 120.300 -0.168 0.000 2.810 378 Y HA 0.262 4.811 4.550 -0.002 0.000 0.332 378 Y C 0.669 176.648 175.900 0.132 0.000 1.243 378 Y CA 0.616 58.701 58.100 -0.025 0.000 1.537 378 Y CB 0.326 38.771 38.460 -0.025 0.000 1.265 378 Y HN 0.406 nan 8.280 nan 0.000 0.572 379 S N 1.340 116.767 115.700 -0.455 0.000 2.683 379 S HA 0.240 4.709 4.470 -0.002 0.000 0.269 379 S C 0.174 174.620 174.600 -0.257 0.000 1.165 379 S CA -0.379 57.681 58.200 -0.233 0.000 0.840 379 S CB 0.542 63.878 63.200 0.227 0.000 1.169 379 S HN 0.900 nan 8.310 nan 0.000 0.490 380 S N -0.011 115.619 115.700 -0.117 0.000 2.603 380 S HA 0.098 4.567 4.470 -0.002 0.000 0.220 380 S C 1.591 176.270 174.600 0.131 0.000 0.967 380 S CA 0.626 58.791 58.200 -0.057 0.000 0.920 380 S CB -0.588 62.529 63.200 -0.138 0.000 0.773 380 S HN 0.701 nan 8.310 nan 0.000 0.529 381 V N 3.533 123.528 119.914 0.135 0.000 2.255 381 V HA -0.089 4.030 4.120 -0.002 0.000 0.247 381 V C -0.072 176.116 176.094 0.156 0.000 1.051 381 V CA 2.099 64.478 62.300 0.131 0.000 1.018 381 V CB -1.522 30.381 31.823 0.133 0.000 0.641 381 V HN 0.450 nan 8.190 nan 0.000 0.445 382 P HA -0.151 nan 4.420 nan 0.000 0.218 382 P C 1.266 178.627 177.300 0.103 0.000 1.149 382 P CA 1.611 64.799 63.100 0.147 0.000 0.817 382 P CB -0.110 31.672 31.700 0.136 0.000 0.785 383 Y N 0.868 121.203 120.300 0.059 0.000 2.114 383 Y HA -0.125 4.424 4.550 -0.002 0.000 0.284 383 Y C 2.657 178.651 175.900 0.157 0.000 1.143 383 Y CA 1.446 59.602 58.100 0.094 0.000 1.135 383 Y CB -0.847 37.645 38.460 0.055 0.000 0.980 383 Y HN -0.048 nan 8.280 nan 0.000 0.499 384 E N -0.364 120.013 120.200 0.294 0.000 2.251 384 E HA -0.046 4.303 4.350 -0.002 0.000 0.194 384 E C 1.946 178.698 176.600 0.254 0.000 0.964 384 E CA 0.353 56.904 56.400 0.253 0.000 0.868 384 E CB -0.064 29.706 29.700 0.117 0.000 0.828 384 E HN 0.370 nan 8.360 nan 0.000 0.481 385 K N 0.700 121.198 120.400 0.163 0.000 2.103 385 K HA -0.049 4.270 4.320 -0.002 0.000 0.204 385 K C 2.051 178.753 176.600 0.169 0.000 1.052 385 K CA 1.178 57.550 56.287 0.143 0.000 0.945 385 K CB -0.169 32.354 32.500 0.039 0.000 0.722 385 K HN 0.109 nan 8.250 nan 0.000 0.443 386 G N 0.559 109.461 108.800 0.170 0.000 2.421 386 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.216 386 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.216 386 G C 1.310 176.337 174.900 0.212 0.000 1.171 386 G CA 0.631 45.861 45.100 0.216 0.000 0.775 386 G HN 0.385 nan 8.290 nan 0.000 0.543 387 F N 2.508 122.558 119.950 0.168 0.000 2.134 387 F HA 0.036 4.562 4.527 -0.002 0.000 0.299 387 F C 2.753 178.686 175.800 0.222 0.000 1.097 387 F CA 1.417 59.528 58.000 0.186 0.000 1.264 387 F CB -0.268 38.836 39.000 0.173 0.000 1.001 387 F HN 0.224 nan 8.300 nan 0.000 0.479 388 A N 0.387 123.363 122.820 0.260 0.000 1.933 388 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 388 A C 2.108 179.759 177.584 0.112 0.000 1.175 388 A CA 1.672 53.916 52.037 0.346 0.000 0.628 388 A CB -1.261 18.156 19.000 0.694 0.000 0.814 388 A HN 0.518 nan 8.150 nan 0.000 0.444 389 L N -0.114 121.057 121.223 -0.087 0.000 2.017 389 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 389 L C 2.226 178.826 176.870 -0.450 0.000 1.073 389 L CA 1.793 56.228 54.840 -0.676 0.000 0.745 389 L CB -0.538 41.166 42.059 -0.593 0.000 0.894 389 L HN 0.404 nan 8.230 nan 0.000 0.432 390 L N -1.950 119.075 121.223 -0.331 0.000 2.141 390 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 390 L C 2.412 178.882 176.870 -0.666 0.000 1.094 390 L CA 0.975 55.535 54.840 -0.468 0.000 0.763 390 L CB -0.668 41.125 42.059 -0.443 0.000 0.908 390 L HN 0.266 nan 8.230 nan 0.000 0.437 391 F N -0.082 119.468 119.950 -0.666 0.000 2.206 391 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 391 F C 2.550 178.089 175.800 -0.434 0.000 1.090 391 F CA 1.091 58.762 58.000 -0.549 0.000 1.323 391 F CB -0.462 38.128 39.000 -0.683 0.000 1.028 391 F HN 0.036 nan 8.300 nan 0.000 0.492 392 Y N 0.495 120.524 120.300 -0.450 0.000 2.181 392 Y HA -0.185 4.364 4.550 -0.002 0.000 0.288 392 Y C 1.968 177.536 175.900 -0.553 0.000 1.146 392 Y CA 1.853 59.672 58.100 -0.468 0.000 1.164 392 Y CB -0.765 37.477 38.460 -0.364 0.000 0.982 392 Y HN 0.086 nan 8.280 nan 0.000 0.515 393 L N 0.387 121.112 121.223 -0.830 0.000 2.141 393 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 393 L C 2.621 178.956 176.870 -0.892 0.000 1.094 393 L CA 1.776 56.080 54.840 -0.893 0.000 0.763 393 L CB -0.648 41.045 42.059 -0.609 0.000 0.908 393 L HN 0.342 nan 8.230 nan 0.000 0.437 394 E N 0.344 119.901 120.200 -1.071 0.000 2.058 394 E HA -0.288 4.061 4.350 -0.002 0.000 0.194 394 E C 2.088 178.417 176.600 -0.452 0.000 0.997 394 E CA 1.555 57.514 56.400 -0.735 0.000 0.801 394 E CB 0.007 29.425 29.700 -0.470 0.000 0.746 394 E HN 0.570 nan 8.360 nan 0.000 0.450 395 Q N -0.144 119.321 119.800 -0.558 0.000 2.230 395 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 395 Q C 2.227 177.987 176.000 -0.401 0.000 0.963 395 Q CA 0.699 56.235 55.803 -0.445 0.000 0.866 395 Q CB 0.031 28.466 28.738 -0.505 0.000 0.931 395 Q HN 0.262 nan 8.270 nan 0.000 0.452 396 L N 0.035 120.931 121.223 -0.546 0.000 2.179 396 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 396 L C 1.464 178.091 176.870 -0.404 0.000 1.096 396 L CA 1.501 56.028 54.840 -0.521 0.000 0.779 396 L CB 0.139 41.722 42.059 -0.794 0.000 0.922 396 L HN 0.139 nan 8.230 nan 0.000 0.443 397 L N -0.999 119.979 121.223 -0.408 0.000 2.667 397 L HA 0.395 4.734 4.340 -0.002 0.000 0.232 397 L C 1.067 177.832 176.870 -0.174 0.000 1.138 397 L CA 0.494 55.112 54.840 -0.370 0.000 0.921 397 L CB -0.077 41.614 42.059 -0.613 0.000 1.180 397 L HN 0.423 nan 8.230 nan 0.000 0.487 398 G N -0.560 108.157 108.800 -0.138 0.000 2.148 398 G HA2 0.102 4.061 3.960 -0.002 0.000 0.157 398 G HA3 0.102 4.061 3.960 -0.002 0.000 0.157 398 G C 0.406 175.307 174.900 0.001 0.000 1.012 398 G CA -0.299 44.769 45.100 -0.054 0.000 0.677 398 G HN 0.740 nan 8.290 nan 0.000 0.506 399 G N -0.921 107.874 108.800 -0.009 0.000 2.555 399 G HA2 0.373 4.332 3.960 -0.002 0.000 0.686 399 G HA3 0.373 4.332 3.960 -0.002 0.000 0.686 399 G C -1.004 173.995 174.900 0.166 0.000 1.275 399 G CA 0.199 45.327 45.100 0.048 0.000 0.871 399 G HN 0.592 nan 8.290 nan 0.000 0.603 400 P HA -0.070 nan 4.420 nan 0.000 0.217 400 P C 1.372 178.833 177.300 0.268 0.000 1.150 400 P CA 1.734 65.041 63.100 0.346 0.000 0.832 400 P CB 0.102 32.040 31.700 0.396 0.000 0.787 401 E N -0.117 120.192 120.200 0.182 0.000 2.049 401 E HA -0.163 4.186 4.350 -0.002 0.000 0.198 401 E C 2.236 178.949 176.600 0.188 0.000 1.007 401 E CA 1.165 57.649 56.400 0.140 0.000 0.809 401 E CB -0.490 29.274 29.700 0.107 0.000 0.749 401 E HN 0.271 nan 8.360 nan 0.000 0.450 402 I N 0.038 120.747 120.570 0.231 0.000 2.226 402 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 402 I C 2.324 178.694 176.117 0.423 0.000 1.100 402 I CA 0.932 62.415 61.300 0.305 0.000 1.374 402 I CB -0.217 37.962 38.000 0.297 0.000 1.057 402 I HN 0.062 nan 8.210 nan 0.000 0.413 403 F N 1.139 121.264 119.950 0.291 0.000 2.259 403 F HA -0.077 4.449 4.527 -0.002 0.000 0.298 403 F C 2.197 178.207 175.800 0.350 0.000 1.088 403 F CA 1.234 59.447 58.000 0.355 0.000 1.358 403 F CB -0.091 39.067 39.000 0.262 0.000 1.040 403 F HN -0.113 nan 8.300 nan 0.000 0.505 404 L N -0.705 120.733 121.223 0.358 0.000 2.201 404 L HA -0.125 4.214 4.340 -0.002 0.000 0.212 404 L C 2.654 179.551 176.870 0.046 0.000 1.105 404 L CA 1.147 56.101 54.840 0.191 0.000 0.775 404 L CB -1.243 40.858 42.059 0.070 0.000 0.913 404 L HN 0.279 nan 8.230 nan 0.000 0.440 405 G N -0.252 108.592 108.800 0.073 0.000 2.402 405 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.216 405 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.216 405 G C 1.444 176.222 174.900 -0.202 0.000 1.162 405 G CA 0.551 45.672 45.100 0.035 0.000 0.777 405 G HN 0.341 nan 8.290 nan 0.000 0.539 406 F N 1.155 120.759 119.950 -0.577 0.000 2.095 406 F HA 0.009 4.535 4.527 -0.002 0.000 0.298 406 F C 2.251 177.730 175.800 -0.534 0.000 1.104 406 F CA 1.437 58.726 58.000 -1.186 0.000 1.232 406 F CB -0.409 37.960 39.000 -1.052 0.000 0.987 406 F HN 0.101 nan 8.300 nan 0.000 0.475 407 L N 0.534 121.422 121.223 -0.558 0.000 2.083 407 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 407 L C 2.624 179.364 176.870 -0.217 0.000 1.083 407 L CA 1.917 56.536 54.840 -0.368 0.000 0.752 407 L CB -0.592 41.483 42.059 0.028 0.000 0.899 407 L HN 0.252 nan 8.230 nan 0.000 0.433 408 K N -0.435 119.852 120.400 -0.188 0.000 2.097 408 K HA -0.145 4.174 4.320 -0.002 0.000 0.205 408 K C 1.952 178.462 176.600 -0.150 0.000 1.050 408 K CA 1.153 57.358 56.287 -0.135 0.000 0.938 408 K CB -0.115 32.329 32.500 -0.094 0.000 0.718 408 K HN 0.393 nan 8.250 nan 0.000 0.442 409 A N 0.423 123.133 122.820 -0.184 0.000 1.930 409 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 409 A C 2.024 179.499 177.584 -0.182 0.000 1.175 409 A CA 1.251 53.236 52.037 -0.087 0.000 0.627 409 A CB -0.853 18.189 19.000 0.071 0.000 0.815 409 A HN 0.591 nan 8.150 nan 0.000 0.443 410 Y N 0.903 120.940 120.300 -0.437 0.000 2.097 410 Y HA -0.221 4.328 4.550 -0.002 0.000 0.282 410 Y C 2.263 177.934 175.900 -0.380 0.000 1.152 410 Y CA 2.083 59.856 58.100 -0.545 0.000 1.136 410 Y CB -0.607 37.445 38.460 -0.680 0.000 0.975 410 Y HN 0.053 nan 8.280 nan 0.000 0.498 411 V N 1.076 120.770 119.914 -0.367 0.000 2.287 411 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 411 V C 2.267 178.175 176.094 -0.310 0.000 1.053 411 V CA 2.370 64.471 62.300 -0.333 0.000 1.027 411 V CB -0.708 31.067 31.823 -0.080 0.000 0.646 411 V HN 0.465 nan 8.190 nan 0.000 0.447 412 E N 0.127 120.174 120.200 -0.256 0.000 2.058 412 E HA -0.305 4.044 4.350 -0.002 0.000 0.194 412 E C 2.230 178.628 176.600 -0.336 0.000 0.997 412 E CA 1.578 57.844 56.400 -0.223 0.000 0.801 412 E CB -0.206 29.404 29.700 -0.150 0.000 0.746 412 E HN 0.461 nan 8.360 nan 0.000 0.450 413 K N 0.587 120.660 120.400 -0.545 0.000 2.057 413 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 413 K C 1.001 177.077 176.600 -0.874 0.000 1.049 413 K CA 1.345 57.128 56.287 -0.839 0.000 0.931 413 K CB -0.087 31.520 32.500 -1.489 0.000 0.714 413 K HN 0.028 nan 8.250 nan 0.000 0.440 414 F N 0.646 120.304 119.950 -0.487 0.000 2.668 414 F HA 0.390 4.916 4.527 -0.002 0.000 0.301 414 F C 0.109 175.703 175.800 -0.345 0.000 1.106 414 F CA -0.571 57.184 58.000 -0.408 0.000 1.289 414 F CB 0.043 38.733 39.000 -0.517 0.000 1.006 414 F HN -0.254 nan 8.300 nan 0.000 0.535 415 S N 0.000 115.560 115.700 -0.234 0.000 2.558 415 S HA 0.006 4.475 4.470 -0.002 0.000 0.288 415 S C 0.148 174.583 174.600 -0.275 0.000 1.318 415 S CA 0.299 58.253 58.200 -0.410 0.000 1.056 415 S CB -0.231 62.610 63.200 -0.598 0.000 0.853 415 S HN 0.539 nan 8.310 nan 0.000 0.505 416 Y N -1.162 119.092 120.300 -0.077 0.000 4.881 416 Y HA -0.240 4.309 4.550 -0.002 0.000 0.241 416 Y C 0.535 176.407 175.900 -0.046 0.000 0.985 416 Y CA 0.578 58.636 58.100 -0.071 0.000 1.976 416 Y CB -1.391 37.011 38.460 -0.098 0.000 1.528 416 Y HN 0.364 nan 8.280 nan 0.000 0.581 417 K N 0.498 120.925 120.400 0.045 0.000 2.238 417 K HA 0.763 5.081 4.320 -0.002 0.000 0.239 417 K C -0.075 176.505 176.600 -0.033 0.000 0.987 417 K CA -0.827 55.477 56.287 0.028 0.000 0.857 417 K CB 1.928 34.472 32.500 0.072 0.000 1.154 417 K HN -0.077 nan 8.250 nan 0.000 0.439 418 S N 1.254 116.922 115.700 -0.054 0.000 2.478 418 S HA 0.659 5.128 4.470 -0.002 0.000 0.312 418 S C 0.053 174.561 174.600 -0.154 0.000 1.094 418 S CA -0.845 57.296 58.200 -0.099 0.000 1.081 418 S CB 0.482 63.633 63.200 -0.082 0.000 1.007 418 S HN 0.554 nan 8.310 nan 0.000 0.475 419 I N -0.027 120.409 120.570 -0.223 0.000 3.042 419 I HA 0.811 4.980 4.170 -0.002 0.000 0.310 419 I C -0.145 175.789 176.117 -0.305 0.000 1.117 419 I CA -0.925 60.188 61.300 -0.313 0.000 1.003 419 I CB 2.230 39.884 38.000 -0.577 0.000 1.228 419 I HN 0.571 nan 8.210 nan 0.000 0.443 420 T N -1.258 113.090 114.554 -0.343 0.000 2.948 420 T HA 0.322 4.671 4.350 -0.002 0.000 0.285 420 T C 0.877 175.403 174.700 -0.289 0.000 1.019 420 T CA -0.188 61.569 62.100 -0.571 0.000 1.013 420 T CB 1.465 70.001 68.868 -0.553 0.000 1.117 420 T HN 0.692 nan 8.240 nan 0.000 0.533 421 T N 0.597 115.031 114.554 -0.201 0.000 2.737 421 T HA -0.141 4.207 4.350 -0.002 0.000 0.269 421 T C 1.485 176.411 174.700 0.377 0.000 1.040 421 T CA 2.093 64.404 62.100 0.353 0.000 1.142 421 T CB -0.626 68.688 68.868 0.742 0.000 0.861 421 T HN 0.859 nan 8.240 nan 0.000 0.456 422 D N 0.797 121.314 120.400 0.196 0.000 2.144 422 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 422 D C 1.855 178.242 176.300 0.145 0.000 0.978 422 D CA 0.859 54.961 54.000 0.169 0.000 0.833 422 D CB -0.154 40.710 40.800 0.106 0.000 0.961 422 D HN 0.225 nan 8.370 nan 0.000 0.470 423 D N -0.372 120.071 120.400 0.072 0.000 2.123 423 D HA -0.179 4.459 4.640 -0.002 0.000 0.196 423 D C 1.726 178.158 176.300 0.219 0.000 0.992 423 D CA 0.769 54.800 54.000 0.052 0.000 0.833 423 D CB -0.631 40.011 40.800 -0.263 0.000 0.954 423 D HN 0.440 nan 8.370 nan 0.000 0.455 424 W N 2.297 123.633 121.300 0.061 0.000 2.355 424 W HA -0.180 4.479 4.660 -0.002 0.000 0.309 424 W C 2.416 179.151 176.519 0.359 0.000 1.206 424 W CA 1.771 59.271 57.345 0.259 0.000 1.284 424 W CB -0.144 29.401 29.460 0.142 0.000 1.145 424 W HN -0.149 nan 8.180 nan 0.000 0.502 425 K N 0.264 120.767 120.400 0.172 0.000 2.057 425 K HA -0.206 4.112 4.320 -0.002 0.000 0.206 425 K C 1.501 178.034 176.600 -0.111 0.000 1.050 425 K CA 2.029 58.170 56.287 -0.243 0.000 0.935 425 K CB -0.501 31.964 32.500 -0.060 0.000 0.715 425 K HN 0.264 nan 8.250 nan 0.000 0.439 426 D N -0.531 119.886 120.400 0.027 0.000 2.355 426 D HA -0.125 4.513 4.640 -0.002 0.000 0.218 426 D C 1.564 177.973 176.300 0.182 0.000 1.004 426 D CA 0.199 54.234 54.000 0.059 0.000 0.880 426 D CB -0.309 40.497 40.800 0.009 0.000 0.911 426 D HN 0.239 nan 8.370 nan 0.000 0.528 427 F N 1.007 121.040 119.950 0.138 0.000 2.234 427 F HA 0.070 4.595 4.527 -0.002 0.000 0.296 427 F C 1.858 177.773 175.800 0.191 0.000 1.089 427 F CA 0.417 58.544 58.000 0.212 0.000 1.343 427 F CB -0.227 39.011 39.000 0.397 0.000 1.040 427 F HN 0.007 nan 8.300 nan 0.000 0.498 428 L N -0.191 120.991 121.223 -0.068 0.000 2.013 428 L HA -0.271 4.068 4.340 -0.002 0.000 0.212 428 L C 2.048 178.819 176.870 -0.165 0.000 1.073 428 L CA 2.056 56.684 54.840 -0.354 0.000 0.753 428 L CB -1.310 40.309 42.059 -0.734 0.000 0.890 428 L HN 0.211 nan 8.230 nan 0.000 0.432 429 Y N -1.108 119.081 120.300 -0.184 0.000 2.293 429 Y HA -0.196 4.353 4.550 -0.002 0.000 0.291 429 Y C 2.997 178.845 175.900 -0.087 0.000 1.137 429 Y CA 1.727 59.772 58.100 -0.093 0.000 1.202 429 Y CB -0.433 37.966 38.460 -0.101 0.000 0.990 429 Y HN 0.358 nan 8.280 nan 0.000 0.537 430 S N -1.242 114.456 115.700 -0.003 0.000 2.377 430 S HA -0.220 4.249 4.470 -0.002 0.000 0.223 430 S C 1.994 176.461 174.600 -0.222 0.000 1.030 430 S CA 0.814 58.964 58.200 -0.084 0.000 0.970 430 S CB -0.643 62.522 63.200 -0.059 0.000 0.830 430 S HN 0.542 nan 8.310 nan 0.000 0.473 431 Y N 0.884 120.848 120.300 -0.560 0.000 2.181 431 Y HA 0.036 4.585 4.550 -0.002 0.000 0.288 431 Y C 0.590 176.141 175.900 -0.581 0.000 1.146 431 Y CA 1.550 59.255 58.100 -0.659 0.000 1.164 431 Y CB -0.163 37.789 38.460 -0.847 0.000 0.982 431 Y HN 0.314 nan 8.280 nan 0.000 0.515 432 F N 1.888 121.747 119.950 -0.153 0.000 2.987 432 F HA 0.217 4.743 4.527 -0.002 0.000 0.302 432 F C 1.493 177.184 175.800 -0.182 0.000 1.221 432 F CA -0.641 57.249 58.000 -0.183 0.000 1.307 432 F CB -0.321 38.565 39.000 -0.191 0.000 1.108 432 F HN 0.050 nan 8.300 nan 0.000 0.521 433 K N -0.307 120.060 120.400 -0.055 0.000 2.152 433 K HA -0.198 4.121 4.320 -0.002 0.000 0.206 433 K C 1.103 177.695 176.600 -0.013 0.000 1.048 433 K CA 1.862 58.134 56.287 -0.024 0.000 0.933 433 K CB -0.410 32.059 32.500 -0.052 0.000 0.721 433 K HN 0.350 nan 8.250 nan 0.000 0.447 434 D N 1.293 121.679 120.400 -0.025 0.000 2.363 434 D HA -0.100 4.539 4.640 -0.002 0.000 0.226 434 D C 0.570 176.868 176.300 -0.003 0.000 1.020 434 D CA 0.574 54.564 54.000 -0.016 0.000 0.892 434 D CB 0.138 40.921 40.800 -0.029 0.000 0.900 434 D HN 0.306 nan 8.370 nan 0.000 0.531 435 K N 0.544 120.946 120.400 0.003 0.000 2.706 435 K HA 0.107 4.425 4.320 -0.002 0.000 0.203 435 K C 1.589 178.137 176.600 -0.087 0.000 1.102 435 K CA 0.011 56.271 56.287 -0.044 0.000 1.058 435 K CB 1.597 34.053 32.500 -0.073 0.000 0.779 435 K HN -0.009 nan 8.250 nan 0.000 0.483 436 V N -2.057 117.830 119.914 -0.046 0.000 2.469 436 V HA -0.236 3.883 4.120 -0.002 0.000 0.251 436 V C 1.380 177.478 176.094 0.007 0.000 1.064 436 V CA 1.753 64.031 62.300 -0.036 0.000 1.066 436 V CB -0.260 31.623 31.823 0.100 0.000 0.667 436 V HN 0.126 nan 8.190 nan 0.000 0.461 437 D N 0.685 121.088 120.400 0.006 0.000 2.178 437 D HA -0.081 4.558 4.640 -0.002 0.000 0.202 437 D C 2.197 178.487 176.300 -0.016 0.000 0.974 437 D CA 1.533 55.543 54.000 0.016 0.000 0.841 437 D CB -0.234 40.569 40.800 0.006 0.000 0.953 437 D HN 0.461 nan 8.370 nan 0.000 0.478 438 V N 0.693 120.564 119.914 -0.072 0.000 2.307 438 V HA -0.184 3.935 4.120 -0.002 0.000 0.245 438 V C 2.592 178.604 176.094 -0.136 0.000 1.045 438 V CA 1.037 63.264 62.300 -0.122 0.000 1.024 438 V CB -0.473 31.238 31.823 -0.187 0.000 0.651 438 V HN 0.214 nan 8.190 nan 0.000 0.449 439 L N 0.267 121.388 121.223 -0.170 0.000 2.127 439 L HA -0.207 4.132 4.340 -0.002 0.000 0.211 439 L C 2.023 178.996 176.870 0.171 0.000 1.089 439 L CA 1.861 56.619 54.840 -0.137 0.000 0.757 439 L CB -0.741 40.985 42.059 -0.556 0.000 0.899 439 L HN 0.468 nan 8.230 nan 0.000 0.434 440 N N -0.814 117.998 118.700 0.188 0.000 2.521 440 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 440 N C 1.503 177.109 175.510 0.160 0.000 1.146 440 N CA 0.123 53.346 53.050 0.290 0.000 0.893 440 N CB 0.130 38.757 38.487 0.234 0.000 0.975 440 N HN 0.459 nan 8.380 nan 0.000 0.451 441 Q N 0.317 120.151 119.800 0.057 0.000 2.331 441 Q HA 0.038 4.377 4.340 -0.002 0.000 0.203 441 Q C 0.697 176.690 176.000 -0.011 0.000 0.944 441 Q CA 0.279 56.092 55.803 0.017 0.000 0.892 441 Q CB 0.427 29.152 28.738 -0.022 0.000 0.983 441 Q HN 0.235 nan 8.270 nan 0.000 0.482 442 V N 0.688 120.526 119.914 -0.126 0.000 2.649 442 V HA 0.108 4.227 4.120 -0.002 0.000 0.292 442 V C -0.204 175.711 176.094 -0.298 0.000 1.055 442 V CA -0.580 61.561 62.300 -0.265 0.000 1.023 442 V CB 1.412 32.812 31.823 -0.705 0.000 0.992 442 V HN 0.033 nan 8.190 nan 0.000 0.480 443 D N 5.201 125.567 120.400 -0.056 0.000 2.498 443 D HA 0.112 4.751 4.640 -0.002 0.000 0.229 443 D C 0.654 177.038 176.300 0.141 0.000 1.188 443 D CA 0.085 54.120 54.000 0.059 0.000 1.028 443 D CB -0.171 40.661 40.800 0.053 0.000 1.087 443 D HN 0.788 nan 8.370 nan 0.000 0.510 444 W N 2.189 123.638 121.300 0.248 0.000 2.358 444 W HA -0.153 4.506 4.660 -0.002 0.000 0.303 444 W C 2.404 179.008 176.519 0.142 0.000 1.208 444 W CA 0.481 57.953 57.345 0.211 0.000 1.274 444 W CB -0.288 29.293 29.460 0.201 0.000 1.138 444 W HN 0.388 nan 8.180 nan 0.000 0.515 445 N N 0.772 119.713 118.700 0.401 0.000 2.069 445 N HA -0.211 4.528 4.740 -0.002 0.000 0.191 445 N C 1.794 177.438 175.510 0.223 0.000 1.031 445 N CA 1.943 55.217 53.050 0.373 0.000 0.852 445 N CB -0.295 38.383 38.487 0.318 0.000 1.018 445 N HN 0.150 nan 8.380 nan 0.000 0.423 446 A N 0.405 123.305 122.820 0.132 0.000 1.858 446 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 446 A C 2.001 179.554 177.584 -0.051 0.000 1.190 446 A CA 1.163 53.199 52.037 -0.001 0.000 0.617 446 A CB -1.353 17.580 19.000 -0.111 0.000 0.827 446 A HN 0.566 nan 8.150 nan 0.000 0.443 447 W N -0.015 121.219 121.300 -0.111 0.000 2.358 447 W HA -0.081 4.578 4.660 -0.002 0.000 0.303 447 W C 2.096 178.460 176.519 -0.258 0.000 1.208 447 W CA 1.313 58.551 57.345 -0.178 0.000 1.274 447 W CB -0.223 29.126 29.460 -0.185 0.000 1.138 447 W HN 0.221 nan 8.180 nan 0.000 0.515 448 L N -2.288 118.878 121.223 -0.094 0.000 2.249 448 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 448 L C 1.191 177.775 176.870 -0.477 0.000 1.090 448 L CA 0.884 55.423 54.840 -0.503 0.000 0.802 448 L CB -0.419 41.054 42.059 -0.977 0.000 0.947 448 L HN 0.038 nan 8.230 nan 0.000 0.453 449 Y N -1.829 118.524 120.300 0.087 0.000 2.448 449 Y HA 0.267 4.816 4.550 -0.002 0.000 0.257 449 Y C 1.009 176.925 175.900 0.027 0.000 1.089 449 Y CA -0.878 57.258 58.100 0.062 0.000 1.245 449 Y CB 0.202 38.713 38.460 0.086 0.000 1.282 449 Y HN -0.155 nan 8.280 nan 0.000 0.529 450 S N 4.027 119.790 115.700 0.105 0.000 2.525 450 S HA 0.348 4.817 4.470 -0.002 0.000 0.278 450 S C -2.405 172.190 174.600 -0.009 0.000 1.234 450 S CA -1.235 56.987 58.200 0.037 0.000 1.058 450 S CB 1.095 64.288 63.200 -0.011 0.000 0.983 450 S HN -0.032 nan 8.310 nan 0.000 0.495 451 P HA 0.405 nan 4.420 nan 0.000 0.273 451 P C 0.549 177.819 177.300 -0.049 0.000 1.250 451 P CA 0.233 63.324 63.100 -0.014 0.000 0.793 451 P CB 0.104 31.803 31.700 -0.002 0.000 1.011 452 G N -0.689 108.083 108.800 -0.046 0.000 2.698 452 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.225 452 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.225 452 G C -0.738 174.074 174.900 -0.148 0.000 1.345 452 G CA -0.612 44.441 45.100 -0.077 0.000 0.871 452 G HN 0.573 nan 8.290 nan 0.000 0.540 453 L N 1.604 122.720 121.223 -0.177 0.000 2.483 453 L HA 0.274 4.613 4.340 -0.002 0.000 0.276 453 L C -1.320 175.364 176.870 -0.310 0.000 1.213 453 L CA -1.235 53.443 54.840 -0.271 0.000 0.843 453 L CB 0.153 42.089 42.059 -0.204 0.000 1.107 453 L HN 0.414 nan 8.230 nan 0.000 0.487 454 P HA -0.014 nan 4.420 nan 0.000 0.267 454 P C -1.902 175.028 177.300 -0.617 0.000 1.201 454 P CA -0.833 61.796 63.100 -0.785 0.000 0.775 454 P CB -0.074 31.005 31.700 -1.035 0.000 0.854 455 P HA -0.002 nan 4.420 nan 0.000 0.222 455 P C 0.355 177.453 177.300 -0.337 0.000 1.147 455 P CA 1.420 64.233 63.100 -0.478 0.000 0.790 455 P CB 0.533 31.949 31.700 -0.473 0.000 0.780 456 I N -1.715 118.612 120.570 -0.406 0.000 2.802 456 I HA 0.372 4.541 4.170 -0.002 0.000 0.298 456 I C -1.060 174.989 176.117 -0.113 0.000 1.176 456 I CA -1.419 59.756 61.300 -0.209 0.000 1.025 456 I CB 3.010 40.874 38.000 -0.226 0.000 1.243 456 I HN -0.376 nan 8.210 nan 0.000 0.424 457 K N 7.434 127.758 120.400 -0.127 0.000 2.185 457 K HA 0.580 4.899 4.320 -0.002 0.000 0.269 457 K C -2.479 174.011 176.600 -0.184 0.000 0.987 457 K CA -1.521 54.568 56.287 -0.329 0.000 0.865 457 K CB 1.301 33.473 32.500 -0.546 0.000 1.090 457 K HN 0.294 nan 8.250 nan 0.000 0.450 458 P HA 0.028 nan 4.420 nan 0.000 0.272 458 P C -1.090 176.012 177.300 -0.331 0.000 1.254 458 P CA -0.374 62.599 63.100 -0.211 0.000 0.795 458 P CB 0.439 31.997 31.700 -0.236 0.000 1.022 459 N N 0.229 118.695 118.700 -0.390 0.000 2.456 459 N HA 0.254 4.993 4.740 -0.002 0.000 0.288 459 N C -0.944 174.409 175.510 -0.262 0.000 1.059 459 N CA -0.016 52.907 53.050 -0.213 0.000 0.946 459 N CB 0.499 38.914 38.487 -0.120 0.000 1.150 459 N HN 0.362 nan 8.380 nan 0.000 0.479 460 Y N -0.441 119.953 120.300 0.158 0.000 2.391 460 Y HA 0.163 4.712 4.550 -0.002 0.000 0.341 460 Y C 0.307 176.400 175.900 0.321 0.000 0.965 460 Y CA -1.146 57.138 58.100 0.307 0.000 1.067 460 Y CB 1.283 39.842 38.460 0.165 0.000 1.199 460 Y HN 0.464 nan 8.280 nan 0.000 0.450 461 D N 2.416 123.205 120.400 0.650 0.000 2.472 461 D HA 0.040 4.679 4.640 -0.002 0.000 0.237 461 D C 0.526 176.998 176.300 0.287 0.000 1.141 461 D CA 0.413 54.583 54.000 0.284 0.000 0.875 461 D CB 0.771 41.586 40.800 0.025 0.000 1.192 461 D HN 0.437 nan 8.370 nan 0.000 0.450 462 M N 2.204 121.919 119.600 0.193 0.000 2.333 462 M HA 0.025 4.504 4.480 -0.002 0.000 0.257 462 M C 1.642 178.044 176.300 0.170 0.000 1.078 462 M CA 0.113 55.521 55.300 0.180 0.000 1.005 462 M CB -0.440 32.241 32.600 0.135 0.000 1.444 462 M HN 0.426 nan 8.290 nan 0.000 0.496 463 T N 2.086 116.729 114.554 0.149 0.000 2.565 463 T HA -0.172 4.177 4.350 -0.002 0.000 0.265 463 T C 1.880 176.657 174.700 0.128 0.000 1.082 463 T CA 1.585 63.754 62.100 0.115 0.000 1.173 463 T CB -0.337 68.585 68.868 0.090 0.000 0.864 463 T HN 0.362 nan 8.240 nan 0.000 0.425 464 L N 0.429 121.752 121.223 0.166 0.000 2.395 464 L HA 0.010 4.349 4.340 -0.002 0.000 0.218 464 L C 2.624 179.655 176.870 0.269 0.000 1.130 464 L CA 0.794 55.703 54.840 0.116 0.000 0.826 464 L CB -0.518 41.507 42.059 -0.058 0.000 0.941 464 L HN 0.316 nan 8.230 nan 0.000 0.451 465 T N -1.152 113.627 114.554 0.375 0.000 3.014 465 T HA -0.050 4.299 4.350 -0.002 0.000 0.263 465 T C 1.574 176.410 174.700 0.226 0.000 1.078 465 T CA 0.745 63.065 62.100 0.366 0.000 1.135 465 T CB -0.163 68.851 68.868 0.243 0.000 0.895 465 T HN 0.377 nan 8.240 nan 0.000 0.480 466 N N 1.443 120.245 118.700 0.171 0.000 2.094 466 N HA -0.118 4.621 4.740 -0.002 0.000 0.191 466 N C 2.055 177.641 175.510 0.125 0.000 1.023 466 N CA 1.138 54.265 53.050 0.128 0.000 0.857 466 N CB -0.134 38.413 38.487 0.100 0.000 1.013 466 N HN 0.345 nan 8.380 nan 0.000 0.426 467 A N 0.098 122.989 122.820 0.119 0.000 2.014 467 A HA -0.069 4.249 4.320 -0.002 0.000 0.218 467 A C 2.303 179.966 177.584 0.131 0.000 1.163 467 A CA 0.719 52.815 52.037 0.098 0.000 0.652 467 A CB -0.569 18.467 19.000 0.060 0.000 0.808 467 A HN 0.456 nan 8.150 nan 0.000 0.449 468 C N -0.676 118.737 119.300 0.188 0.000 2.466 468 C HA -0.000 4.459 4.460 -0.002 0.000 0.278 468 C C 2.496 177.655 174.990 0.282 0.000 1.288 468 C CA 0.747 59.924 59.018 0.264 0.000 1.722 468 C CB -1.250 26.674 27.740 0.307 0.000 2.017 468 C HN 0.634 nan 8.230 nan 0.000 0.488 469 I N 1.724 122.420 120.570 0.209 0.000 2.226 469 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 469 I C 2.799 179.032 176.117 0.192 0.000 1.100 469 I CA 1.614 63.023 61.300 0.181 0.000 1.374 469 I CB -0.612 37.467 38.000 0.131 0.000 1.057 469 I HN 0.281 nan 8.210 nan 0.000 0.413 470 A N 0.696 123.617 122.820 0.169 0.000 1.877 470 A HA -0.215 4.103 4.320 -0.002 0.000 0.216 470 A C 2.244 179.954 177.584 0.211 0.000 1.186 470 A CA 1.591 53.719 52.037 0.153 0.000 0.620 470 A CB -0.762 18.304 19.000 0.109 0.000 0.822 470 A HN 0.366 nan 8.150 nan 0.000 0.443 471 L N 0.689 122.061 121.223 0.249 0.000 2.072 471 L HA -0.092 4.247 4.340 -0.002 0.000 0.205 471 L C 2.813 180.087 176.870 0.673 0.000 1.079 471 L CA 2.661 57.706 54.840 0.342 0.000 0.752 471 L CB -0.700 41.391 42.059 0.054 0.000 0.906 471 L HN 0.518 nan 8.230 nan 0.000 0.436 472 S N -1.692 114.426 115.700 0.698 0.000 2.368 472 S HA -0.224 4.245 4.470 -0.002 0.000 0.225 472 S C 1.909 176.756 174.600 0.412 0.000 1.030 472 S CA 0.899 59.453 58.200 0.589 0.000 0.999 472 S CB -0.661 62.718 63.200 0.298 0.000 0.844 472 S HN 0.514 nan 8.310 nan 0.000 0.459 473 Q N 1.358 121.341 119.800 0.305 0.000 2.124 473 Q HA 0.014 4.353 4.340 -0.002 0.000 0.202 473 Q C 2.444 178.591 176.000 0.244 0.000 0.977 473 Q CA 1.316 57.255 55.803 0.226 0.000 0.850 473 Q CB -0.416 28.419 28.738 0.162 0.000 0.901 473 Q HN 0.658 nan 8.270 nan 0.000 0.429 474 R N -0.965 119.699 120.500 0.274 0.000 2.081 474 R HA -0.167 4.172 4.340 -0.002 0.000 0.235 474 R C 2.120 178.600 176.300 0.300 0.000 1.131 474 R CA 1.530 57.770 56.100 0.235 0.000 0.960 474 R CB -0.274 30.160 30.300 0.224 0.000 0.856 474 R HN 0.316 nan 8.270 nan 0.000 0.436 475 W N 0.635 122.147 121.300 0.353 0.000 2.381 475 W HA -0.020 4.639 4.660 -0.002 0.000 0.301 475 W C 1.972 178.632 176.519 0.234 0.000 1.205 475 W CA 0.568 58.047 57.345 0.223 0.000 1.285 475 W CB -0.178 29.370 29.460 0.148 0.000 1.133 475 W HN -0.008 nan 8.180 nan 0.000 0.521 476 I N 0.017 120.829 120.570 0.403 0.000 2.286 476 I HA -0.260 3.909 4.170 -0.002 0.000 0.248 476 I C 2.300 178.544 176.117 0.211 0.000 1.115 476 I CA 1.861 63.313 61.300 0.254 0.000 1.392 476 I CB -0.754 37.349 38.000 0.172 0.000 1.065 476 I HN 0.027 nan 8.210 nan 0.000 0.418 477 T N -1.678 112.999 114.554 0.205 0.000 3.086 477 T HA 0.414 4.763 4.350 -0.002 0.000 0.250 477 T C 0.803 175.602 174.700 0.166 0.000 1.074 477 T CA -0.101 62.090 62.100 0.151 0.000 0.988 477 T CB -0.160 68.772 68.868 0.108 0.000 0.988 477 T HN 0.178 nan 8.240 nan 0.000 0.530 478 A N 1.710 124.672 122.820 0.235 0.000 2.531 478 A HA 0.459 4.777 4.320 -0.002 0.000 0.236 478 A C 0.336 178.067 177.584 0.245 0.000 1.062 478 A CA -0.051 52.097 52.037 0.185 0.000 0.760 478 A CB 0.203 19.296 19.000 0.155 0.000 0.995 478 A HN 0.586 nan 8.150 nan 0.000 0.501 479 K N 0.236 120.699 120.400 0.106 0.000 2.316 479 K HA 0.281 4.600 4.320 -0.002 0.000 0.234 479 K C 0.723 177.349 176.600 0.044 0.000 1.054 479 K CA -0.701 55.654 56.287 0.114 0.000 0.879 479 K CB 0.873 33.408 32.500 0.058 0.000 1.252 479 K HN 0.667 nan 8.250 nan 0.000 0.471 480 E N 1.714 121.950 120.200 0.059 0.000 2.114 480 E HA -0.251 4.098 4.350 -0.002 0.000 0.199 480 E C 1.017 177.597 176.600 -0.034 0.000 1.008 480 E CA 2.294 58.707 56.400 0.022 0.000 0.810 480 E CB -0.193 29.524 29.700 0.029 0.000 0.739 480 E HN 0.648 nan 8.360 nan 0.000 0.456 481 D N -0.790 119.584 120.400 -0.044 0.000 2.363 481 D HA -0.108 4.531 4.640 -0.002 0.000 0.226 481 D C 0.472 176.694 176.300 -0.131 0.000 1.020 481 D CA 0.507 54.463 54.000 -0.073 0.000 0.892 481 D CB -0.130 40.635 40.800 -0.059 0.000 0.900 481 D HN 0.244 nan 8.370 nan 0.000 0.531 482 D N 0.078 120.378 120.400 -0.167 0.000 2.388 482 D HA 0.084 4.723 4.640 -0.002 0.000 0.208 482 D C 2.243 178.295 176.300 -0.413 0.000 1.035 482 D CA -0.079 53.730 54.000 -0.319 0.000 0.875 482 D CB 0.532 41.137 40.800 -0.325 0.000 0.984 482 D HN 0.255 nan 8.370 nan 0.000 0.508 483 L N 1.092 122.192 121.223 -0.205 0.000 2.083 483 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 483 L C 1.925 178.756 176.870 -0.064 0.000 1.083 483 L CA 0.879 55.676 54.840 -0.072 0.000 0.752 483 L CB -0.315 41.704 42.059 -0.065 0.000 0.899 483 L HN -0.012 nan 8.230 nan 0.000 0.433 484 N N -0.666 117.962 118.700 -0.121 0.000 2.457 484 N HA -0.065 4.674 4.740 -0.002 0.000 0.180 484 N C 1.823 177.251 175.510 -0.137 0.000 1.050 484 N CA 0.847 53.841 53.050 -0.094 0.000 0.906 484 N CB 0.214 38.653 38.487 -0.080 0.000 0.968 484 N HN 0.242 nan 8.380 nan 0.000 0.445 485 S N 0.218 115.758 115.700 -0.267 0.000 2.470 485 S HA 0.092 4.561 4.470 -0.002 0.000 0.225 485 S C 0.487 174.903 174.600 -0.307 0.000 1.006 485 S CA 0.075 58.088 58.200 -0.311 0.000 0.934 485 S CB -0.061 62.885 63.200 -0.423 0.000 0.778 485 S HN 0.120 nan 8.310 nan 0.000 0.517 486 F N 3.073 122.900 119.950 -0.206 0.000 2.553 486 F HA 0.340 4.865 4.527 -0.002 0.000 0.356 486 F C 0.940 176.691 175.800 -0.082 0.000 1.142 486 F CA -0.155 57.740 58.000 -0.174 0.000 1.322 486 F CB 0.247 39.061 39.000 -0.310 0.000 1.126 486 F HN 0.081 nan 8.300 nan 0.000 0.599 487 N N 0.374 119.207 118.700 0.222 0.000 2.598 487 N HA 0.318 5.057 4.740 -0.002 0.000 0.263 487 N C 0.167 175.826 175.510 0.248 0.000 1.254 487 N CA 0.016 53.149 53.050 0.138 0.000 0.863 487 N CB 1.915 40.444 38.487 0.070 0.000 1.586 487 N HN 0.536 nan 8.380 nan 0.000 0.491 488 A N 0.772 123.691 122.820 0.165 0.000 2.084 488 A HA -0.166 4.153 4.320 -0.002 0.000 0.221 488 A C 1.785 179.435 177.584 0.110 0.000 1.161 488 A CA 2.605 54.746 52.037 0.173 0.000 0.653 488 A CB -1.056 17.988 19.000 0.072 0.000 0.802 488 A HN 0.831 nan 8.150 nan 0.000 0.457 489 T N -2.533 112.074 114.554 0.087 0.000 3.007 489 T HA -0.110 4.239 4.350 -0.002 0.000 0.270 489 T C 1.085 175.811 174.700 0.044 0.000 1.107 489 T CA 1.224 63.351 62.100 0.045 0.000 1.118 489 T CB -0.411 68.474 68.868 0.029 0.000 0.889 489 T HN 0.413 nan 8.240 nan 0.000 0.506 490 D N 1.755 122.219 120.400 0.105 0.000 2.221 490 D HA -0.013 4.626 4.640 -0.002 0.000 0.204 490 D C 1.761 178.019 176.300 -0.071 0.000 0.982 490 D CA 0.834 54.876 54.000 0.071 0.000 0.857 490 D CB -0.163 40.781 40.800 0.240 0.000 0.934 490 D HN 0.453 nan 8.370 nan 0.000 0.475 491 L N 0.192 121.343 121.223 -0.120 0.000 2.592 491 L HA 0.107 4.446 4.340 -0.002 0.000 0.227 491 L C 2.191 179.003 176.870 -0.096 0.000 1.127 491 L CA -0.051 54.678 54.840 -0.185 0.000 0.884 491 L CB -0.101 41.807 42.059 -0.251 0.000 1.065 491 L HN -0.070 nan 8.230 nan 0.000 0.457 492 K N 1.119 121.486 120.400 -0.055 0.000 2.052 492 K HA -0.224 4.095 4.320 -0.002 0.000 0.215 492 K C 0.560 177.136 176.600 -0.040 0.000 1.053 492 K CA 2.000 58.265 56.287 -0.037 0.000 0.934 492 K CB 0.107 32.595 32.500 -0.021 0.000 0.717 492 K HN 0.274 nan 8.250 nan 0.000 0.450 493 D N 0.510 120.885 120.400 -0.041 0.000 2.615 493 D HA 0.128 4.767 4.640 -0.002 0.000 0.236 493 D C -0.552 175.719 176.300 -0.048 0.000 1.233 493 D CA 0.082 54.059 54.000 -0.039 0.000 0.829 493 D CB 0.298 41.081 40.800 -0.028 0.000 1.024 493 D HN 0.183 nan 8.370 nan 0.000 0.490 494 L N 1.336 122.524 121.223 -0.058 0.000 2.296 494 L HA 0.235 4.574 4.340 -0.002 0.000 0.286 494 L C 1.036 177.873 176.870 -0.055 0.000 1.023 494 L CA -0.657 54.149 54.840 -0.057 0.000 0.812 494 L CB 1.713 43.729 42.059 -0.072 0.000 1.223 494 L HN -0.071 nan 8.230 nan 0.000 0.421 495 S N 0.605 116.272 115.700 -0.056 0.000 2.608 495 S HA 0.049 4.518 4.470 -0.002 0.000 0.261 495 S C 1.314 175.888 174.600 -0.043 0.000 1.314 495 S CA -0.118 58.050 58.200 -0.054 0.000 0.992 495 S CB 1.320 64.495 63.200 -0.043 0.000 0.935 495 S HN 0.753 nan 8.310 nan 0.000 0.564 496 S N 0.395 116.034 115.700 -0.102 0.000 2.383 496 S HA -0.236 4.233 4.470 -0.002 0.000 0.229 496 S C 1.480 176.021 174.600 -0.098 0.000 1.030 496 S CA 1.571 59.691 58.200 -0.134 0.000 1.002 496 S CB -1.259 61.810 63.200 -0.219 0.000 0.829 496 S HN 0.878 nan 8.310 nan 0.000 0.467 497 H N 1.455 120.561 119.070 0.060 0.000 2.387 497 H HA 0.024 4.579 4.556 -0.002 0.000 0.299 497 H C 2.541 178.035 175.328 0.278 0.000 1.090 497 H CA 1.919 58.084 56.048 0.196 0.000 1.332 497 H CB -0.212 29.708 29.762 0.263 0.000 1.386 497 H HN 0.516 nan 8.280 nan 0.000 0.516 498 Q N -0.335 119.611 119.800 0.242 0.000 2.172 498 Q HA -0.081 4.258 4.340 -0.002 0.000 0.200 498 Q C 1.867 178.006 176.000 0.232 0.000 0.964 498 Q CA 0.508 56.471 55.803 0.266 0.000 0.855 498 Q CB 0.091 28.880 28.738 0.084 0.000 0.918 498 Q HN 0.270 nan 8.270 nan 0.000 0.444 499 L N 1.231 122.529 121.223 0.125 0.000 2.012 499 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 499 L C 2.031 178.963 176.870 0.103 0.000 1.073 499 L CA 1.806 56.705 54.840 0.098 0.000 0.748 499 L CB -0.793 41.266 42.059 0.000 0.000 0.891 499 L HN 0.238 nan 8.230 nan 0.000 0.431 500 N N -0.552 118.193 118.700 0.074 0.000 2.104 500 N HA -0.253 4.486 4.740 -0.002 0.000 0.190 500 N C 1.867 177.427 175.510 0.084 0.000 1.024 500 N CA 1.496 54.578 53.050 0.052 0.000 0.853 500 N CB -0.027 38.514 38.487 0.090 0.000 1.008 500 N HN 0.326 nan 8.380 nan 0.000 0.424 501 E N -0.536 119.776 120.200 0.187 0.000 2.106 501 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 501 E C 1.729 178.414 176.600 0.143 0.000 0.984 501 E CA 0.752 57.238 56.400 0.143 0.000 0.806 501 E CB -0.666 29.168 29.700 0.222 0.000 0.750 501 E HN 0.459 nan 8.360 nan 0.000 0.458 502 F N 0.824 120.813 119.950 0.064 0.000 2.095 502 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 502 F C 1.742 177.545 175.800 0.004 0.000 1.104 502 F CA 1.659 59.688 58.000 0.048 0.000 1.232 502 F CB -0.520 38.505 39.000 0.042 0.000 0.987 502 F HN 0.077 nan 8.300 nan 0.000 0.475 503 L N 0.075 121.082 121.223 -0.359 0.000 2.046 503 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 503 L C 2.852 179.544 176.870 -0.297 0.000 1.077 503 L CA 1.179 55.734 54.840 -0.475 0.000 0.747 503 L CB -1.199 40.672 42.059 -0.313 0.000 0.896 503 L HN 0.303 nan 8.230 nan 0.000 0.432 504 A N -0.470 122.252 122.820 -0.164 0.000 1.877 504 A HA -0.263 4.056 4.320 -0.002 0.000 0.216 504 A C 2.221 179.733 177.584 -0.119 0.000 1.186 504 A CA 1.643 53.610 52.037 -0.116 0.000 0.620 504 A CB -0.497 18.466 19.000 -0.061 0.000 0.822 504 A HN 0.463 nan 8.150 nan 0.000 0.443 505 Q N -0.993 118.746 119.800 -0.102 0.000 2.084 505 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 505 Q C 2.165 178.103 176.000 -0.103 0.000 0.978 505 Q CA 1.952 57.715 55.803 -0.066 0.000 0.844 505 Q CB -0.355 28.386 28.738 0.005 0.000 0.898 505 Q HN 0.684 nan 8.270 nan 0.000 0.426 506 T N 1.205 115.627 114.554 -0.220 0.000 2.821 506 T HA -0.111 4.237 4.350 -0.002 0.000 0.267 506 T C 1.671 176.276 174.700 -0.160 0.000 1.046 506 T CA 0.751 62.722 62.100 -0.214 0.000 1.139 506 T CB -0.177 68.433 68.868 -0.429 0.000 0.871 506 T HN 0.113 nan 8.240 nan 0.000 0.454 507 L N 1.429 122.542 121.223 -0.183 0.000 2.131 507 L HA -0.030 4.309 4.340 -0.002 0.000 0.210 507 L C 2.335 179.131 176.870 -0.124 0.000 1.092 507 L CA 1.630 56.372 54.840 -0.163 0.000 0.759 507 L CB -0.743 41.202 42.059 -0.189 0.000 0.903 507 L HN 0.244 nan 8.230 nan 0.000 0.435 508 Q N -0.728 119.011 119.800 -0.100 0.000 2.297 508 Q HA -0.132 4.207 4.340 -0.002 0.000 0.208 508 Q C 1.039 177.003 176.000 -0.060 0.000 0.981 508 Q CA 0.958 56.717 55.803 -0.074 0.000 0.876 508 Q CB 0.010 28.716 28.738 -0.052 0.000 0.921 508 Q HN 0.449 nan 8.270 nan 0.000 0.446 509 R N -0.539 119.927 120.500 -0.057 0.000 2.546 509 R HA 0.333 4.671 4.340 -0.002 0.000 0.320 509 R C -0.114 176.154 176.300 -0.053 0.000 1.021 509 R CA -0.040 56.036 56.100 -0.039 0.000 1.088 509 R CB 0.553 30.847 30.300 -0.010 0.000 1.278 509 R HN 0.015 nan 8.270 nan 0.000 0.557 510 A N 3.260 126.031 122.820 -0.080 0.000 2.425 510 A HA 0.359 4.678 4.320 -0.002 0.000 0.242 510 A C -1.758 175.771 177.584 -0.091 0.000 1.077 510 A CA -0.805 51.173 52.037 -0.098 0.000 0.781 510 A CB -0.249 18.673 19.000 -0.130 0.000 1.020 510 A HN 0.006 nan 8.150 nan 0.000 0.494 511 P HA 0.405 nan 4.420 nan 0.000 0.275 511 P C -0.970 176.270 177.300 -0.100 0.000 1.228 511 P CA -0.316 62.714 63.100 -0.117 0.000 0.786 511 P CB 0.609 32.232 31.700 -0.129 0.000 0.927 512 L N 4.103 125.265 121.223 -0.102 0.000 2.399 512 L HA 0.480 4.819 4.340 -0.002 0.000 0.265 512 L C -2.008 174.770 176.870 -0.154 0.000 1.089 512 L CA -2.039 52.740 54.840 -0.100 0.000 0.802 512 L CB -0.261 41.785 42.059 -0.021 0.000 1.180 512 L HN 0.303 nan 8.230 nan 0.000 0.454 513 P HA -0.029 nan 4.420 nan 0.000 0.267 513 P C 0.545 177.756 177.300 -0.149 0.000 1.200 513 P CA -0.231 62.721 63.100 -0.247 0.000 0.772 513 P CB 0.470 31.901 31.700 -0.448 0.000 0.855 514 L N 3.727 124.874 121.223 -0.127 0.000 2.083 514 L HA -0.064 4.275 4.340 -0.002 0.000 0.209 514 L C 2.189 178.949 176.870 -0.183 0.000 1.083 514 L CA 2.520 57.259 54.840 -0.168 0.000 0.752 514 L CB -1.564 40.411 42.059 -0.140 0.000 0.899 514 L HN 0.528 nan 8.230 nan 0.000 0.433 515 G N -2.069 106.695 108.800 -0.061 0.000 2.422 515 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.218 515 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.218 515 G C 1.302 176.263 174.900 0.101 0.000 1.146 515 G CA 1.012 46.113 45.100 0.002 0.000 0.769 515 G HN 0.530 nan 8.290 nan 0.000 0.547 516 H N 0.397 119.458 119.070 -0.015 0.000 2.321 516 H HA 0.016 4.571 4.556 -0.002 0.000 0.300 516 H C 2.623 177.950 175.328 -0.002 0.000 1.087 516 H CA 0.856 56.973 56.048 0.116 0.000 1.319 516 H CB -0.114 29.758 29.762 0.183 0.000 1.379 516 H HN 0.228 nan 8.280 nan 0.000 0.501 517 I N 0.753 121.316 120.570 -0.012 0.000 2.439 517 I HA -0.166 4.003 4.170 -0.002 0.000 0.251 517 I C 1.959 177.894 176.117 -0.303 0.000 1.139 517 I CA 0.999 62.220 61.300 -0.132 0.000 1.438 517 I CB -0.736 37.151 38.000 -0.188 0.000 1.085 517 I HN 0.240 nan 8.210 nan 0.000 0.427 518 K N 0.557 120.630 120.400 -0.545 0.000 2.026 518 K HA -0.219 4.100 4.320 -0.002 0.000 0.208 518 K C 2.229 178.705 176.600 -0.207 0.000 1.048 518 K CA 1.331 57.251 56.287 -0.611 0.000 0.929 518 K CB -0.207 31.981 32.500 -0.521 0.000 0.713 518 K HN 0.040 nan 8.250 nan 0.000 0.439 519 R N 1.518 121.959 120.500 -0.098 0.000 2.096 519 R HA -0.033 4.306 4.340 -0.002 0.000 0.235 519 R C 2.102 178.356 176.300 -0.077 0.000 1.127 519 R CA 1.324 57.417 56.100 -0.012 0.000 0.968 519 R CB -0.368 29.992 30.300 0.100 0.000 0.861 519 R HN 0.195 nan 8.270 nan 0.000 0.440 520 M N -0.103 119.373 119.600 -0.206 0.000 2.117 520 M HA -0.218 4.261 4.480 -0.002 0.000 0.262 520 M C 2.026 178.068 176.300 -0.430 0.000 1.065 520 M CA 2.146 57.102 55.300 -0.573 0.000 1.114 520 M CB -0.127 32.084 32.600 -0.647 0.000 1.361 520 M HN 0.218 nan 8.290 nan 0.000 0.408 521 Q N 0.660 120.418 119.800 -0.070 0.000 2.124 521 Q HA -0.218 4.120 4.340 -0.002 0.000 0.202 521 Q C 1.622 177.581 176.000 -0.068 0.000 0.977 521 Q CA 2.236 58.056 55.803 0.027 0.000 0.850 521 Q CB -0.332 28.721 28.738 0.524 0.000 0.901 521 Q HN 0.666 nan 8.270 nan 0.000 0.429 522 E N -0.968 119.194 120.200 -0.063 0.000 2.077 522 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 522 E C 1.735 178.265 176.600 -0.117 0.000 0.989 522 E CA 1.746 58.114 56.400 -0.053 0.000 0.800 522 E CB 0.106 29.787 29.700 -0.032 0.000 0.746 522 E HN 0.414 nan 8.360 nan 0.000 0.452 523 V N -1.929 117.841 119.914 -0.240 0.000 2.725 523 V HA -0.025 4.094 4.120 -0.002 0.000 0.247 523 V C 1.451 177.404 176.094 -0.236 0.000 1.058 523 V CA 0.813 62.954 62.300 -0.265 0.000 1.080 523 V CB -0.439 31.180 31.823 -0.339 0.000 0.713 523 V HN 0.187 nan 8.190 nan 0.000 0.465 524 Y N 0.376 120.445 120.300 -0.386 0.000 2.462 524 Y HA 0.386 4.935 4.550 -0.002 0.000 0.253 524 Y C 1.333 176.839 175.900 -0.657 0.000 1.095 524 Y CA -0.740 56.959 58.100 -0.669 0.000 1.283 524 Y CB -0.926 36.709 38.460 -1.376 0.000 1.138 524 Y HN 0.465 nan 8.280 nan 0.000 0.522 525 N N 0.309 118.800 118.700 -0.348 0.000 2.714 525 N HA -0.244 4.495 4.740 -0.002 0.000 0.253 525 N C -0.101 175.287 175.510 -0.203 0.000 1.024 525 N CA -0.114 52.820 53.050 -0.193 0.000 0.726 525 N CB -0.941 37.494 38.487 -0.087 0.000 0.908 525 N HN 0.072 nan 8.380 nan 0.000 0.542 526 F N 0.252 119.948 119.950 -0.422 0.000 2.365 526 F HA -0.030 4.496 4.527 -0.002 0.000 0.300 526 F C 2.136 177.698 175.800 -0.397 0.000 1.090 526 F CA 0.880 58.467 58.000 -0.689 0.000 1.408 526 F CB -0.571 37.406 39.000 -1.706 0.000 1.060 526 F HN 0.353 nan 8.300 nan 0.000 0.534 527 N N -0.133 118.629 118.700 0.103 0.000 2.272 527 N HA -0.162 4.577 4.740 -0.002 0.000 0.185 527 N C 1.811 177.398 175.510 0.128 0.000 1.014 527 N CA 0.822 54.034 53.050 0.271 0.000 0.870 527 N CB -0.151 38.486 38.487 0.251 0.000 0.975 527 N HN 0.239 nan 8.380 nan 0.000 0.433 528 A N 0.470 123.330 122.820 0.067 0.000 2.178 528 A HA 0.161 4.480 4.320 -0.002 0.000 0.211 528 A C 0.823 178.426 177.584 0.032 0.000 1.157 528 A CA -0.043 52.019 52.037 0.041 0.000 0.780 528 A CB 0.099 19.112 19.000 0.021 0.000 0.828 528 A HN 0.117 nan 8.150 nan 0.000 0.476 529 I N 0.897 121.491 120.570 0.039 0.000 2.416 529 I HA 0.063 4.232 4.170 -0.002 0.000 0.288 529 I C 0.499 176.623 176.117 0.012 0.000 1.051 529 I CA -0.091 61.221 61.300 0.020 0.000 1.375 529 I CB 1.073 39.081 38.000 0.014 0.000 1.407 529 I HN 0.293 nan 8.210 nan 0.000 0.516 530 N N 3.492 122.191 118.700 -0.001 0.000 2.325 530 N HA -0.037 4.702 4.740 -0.002 0.000 0.182 530 N C 0.572 176.070 175.510 -0.019 0.000 1.088 530 N CA -0.167 52.878 53.050 -0.007 0.000 0.879 530 N CB 0.135 38.618 38.487 -0.006 0.000 0.983 530 N HN 0.527 nan 8.380 nan 0.000 0.471 531 N N 1.701 120.388 118.700 -0.022 0.000 2.315 531 N HA -0.088 4.651 4.740 -0.002 0.000 0.270 531 N C 0.973 176.453 175.510 -0.049 0.000 1.329 531 N CA 0.252 53.288 53.050 -0.023 0.000 0.860 531 N CB 0.689 39.156 38.487 -0.034 0.000 1.095 531 N HN 0.232 nan 8.380 nan 0.000 0.487 532 S N 3.640 119.308 115.700 -0.053 0.000 2.382 532 S HA -0.109 4.360 4.470 -0.002 0.000 0.228 532 S C 1.281 175.685 174.600 -0.327 0.000 1.027 532 S CA 0.631 58.703 58.200 -0.213 0.000 0.991 532 S CB -0.046 63.077 63.200 -0.127 0.000 0.823 532 S HN 0.612 nan 8.310 nan 0.000 0.469 533 E N 1.491 121.667 120.200 -0.041 0.000 2.077 533 E HA -0.008 4.341 4.350 -0.002 0.000 0.193 533 E C 2.149 178.788 176.600 0.065 0.000 0.989 533 E CA 1.117 57.578 56.400 0.102 0.000 0.800 533 E CB -0.429 29.376 29.700 0.174 0.000 0.746 533 E HN 0.614 nan 8.360 nan 0.000 0.452 534 I N 0.600 121.162 120.570 -0.013 0.000 2.202 534 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 534 I C 2.833 178.918 176.117 -0.054 0.000 1.091 534 I CA 0.964 62.221 61.300 -0.071 0.000 1.368 534 I CB -0.221 37.702 38.000 -0.128 0.000 1.058 534 I HN 0.003 nan 8.210 nan 0.000 0.410 535 R N 0.622 121.099 120.500 -0.038 0.000 2.081 535 R HA -0.235 4.104 4.340 -0.002 0.000 0.235 535 R C 2.444 178.752 176.300 0.013 0.000 1.131 535 R CA 1.705 57.825 56.100 0.033 0.000 0.960 535 R CB -0.433 29.859 30.300 -0.013 0.000 0.856 535 R HN 0.224 nan 8.270 nan 0.000 0.436 536 F N 1.571 121.356 119.950 -0.275 0.000 2.043 536 F HA -0.272 4.254 4.527 -0.002 0.000 0.297 536 F C 2.088 177.811 175.800 -0.128 0.000 1.118 536 F CA 1.992 59.822 58.000 -0.283 0.000 1.202 536 F CB -0.323 38.410 39.000 -0.444 0.000 0.965 536 F HN -0.056 nan 8.300 nan 0.000 0.482 537 R N -0.539 119.797 120.500 -0.273 0.000 2.092 537 R HA -0.202 4.137 4.340 -0.002 0.000 0.231 537 R C 2.412 178.580 176.300 -0.220 0.000 1.119 537 R CA 1.456 57.324 56.100 -0.387 0.000 0.970 537 R CB -1.100 29.087 30.300 -0.189 0.000 0.864 537 R HN 0.677 nan 8.270 nan 0.000 0.440 538 W N 1.682 122.799 121.300 -0.304 0.000 2.355 538 W HA -0.183 4.476 4.660 -0.002 0.000 0.309 538 W C 1.256 177.676 176.519 -0.164 0.000 1.206 538 W CA 1.132 58.337 57.345 -0.234 0.000 1.284 538 W CB -0.125 29.211 29.460 -0.206 0.000 1.145 538 W HN 0.059 nan 8.180 nan 0.000 0.502 539 L N 0.644 121.657 121.223 -0.350 0.000 2.093 539 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 539 L C 2.868 179.495 176.870 -0.405 0.000 1.085 539 L CA 1.126 55.684 54.840 -0.471 0.000 0.755 539 L CB -0.883 41.008 42.059 -0.280 0.000 0.904 539 L HN -0.060 nan 8.230 nan 0.000 0.435 540 R N -0.062 120.198 120.500 -0.401 0.000 2.091 540 R HA -0.208 4.130 4.340 -0.002 0.000 0.238 540 R C 2.238 178.341 176.300 -0.330 0.000 1.136 540 R CA 1.432 57.304 56.100 -0.380 0.000 0.959 540 R CB -0.577 29.416 30.300 -0.512 0.000 0.856 540 R HN 0.201 nan 8.270 nan 0.000 0.437 541 L N 0.587 121.612 121.223 -0.329 0.000 2.046 541 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 541 L C 2.147 178.831 176.870 -0.310 0.000 1.077 541 L CA 1.633 56.309 54.840 -0.273 0.000 0.747 541 L CB -0.475 41.471 42.059 -0.187 0.000 0.896 541 L HN 0.170 nan 8.230 nan 0.000 0.432 542 C N -0.471 118.558 119.300 -0.451 0.000 2.429 542 C HA -0.117 4.342 4.460 -0.002 0.000 0.277 542 C C 2.694 177.534 174.990 -0.249 0.000 1.262 542 C CA 0.491 59.293 59.018 -0.360 0.000 1.733 542 C CB -0.877 26.542 27.740 -0.536 0.000 2.010 542 C HN 0.552 nan 8.230 nan 0.000 0.483 543 I N 0.726 121.120 120.570 -0.293 0.000 2.202 543 I HA -0.160 4.009 4.170 -0.002 0.000 0.242 543 I C 2.512 178.372 176.117 -0.427 0.000 1.091 543 I CA 1.619 62.741 61.300 -0.297 0.000 1.368 543 I CB -1.586 36.304 38.000 -0.184 0.000 1.058 543 I HN 0.496 nan 8.210 nan 0.000 0.410 544 Q N 0.064 119.675 119.800 -0.314 0.000 2.291 544 Q HA -0.070 4.269 4.340 -0.002 0.000 0.205 544 Q C 1.791 177.612 176.000 -0.298 0.000 0.970 544 Q CA 1.100 56.733 55.803 -0.284 0.000 0.876 544 Q CB -0.014 28.599 28.738 -0.208 0.000 0.935 544 Q HN 0.355 nan 8.270 nan 0.000 0.455 545 S N 0.226 115.752 115.700 -0.289 0.000 2.605 545 S HA 0.064 4.533 4.470 -0.002 0.000 0.217 545 S C -0.121 174.317 174.600 -0.270 0.000 0.958 545 S CA -0.085 57.972 58.200 -0.238 0.000 0.919 545 S CB 0.388 63.480 63.200 -0.181 0.000 0.780 545 S HN 0.201 nan 8.310 nan 0.000 0.507 546 K N -0.319 119.782 120.400 -0.498 0.000 3.338 546 K HA -0.138 4.181 4.320 -0.002 0.000 0.292 546 K C -0.855 175.684 176.600 -0.101 0.000 1.268 546 K CA 0.467 56.351 56.287 -0.672 0.000 0.853 546 K CB -2.008 30.316 32.500 -0.293 0.000 1.342 546 K HN 0.545 nan 8.250 nan 0.000 0.501 547 W N 3.200 124.352 121.300 -0.246 0.000 2.416 547 W HA 0.216 4.875 4.660 -0.002 0.000 0.318 547 W C 1.130 177.701 176.519 0.087 0.000 1.150 547 W CA -0.852 56.455 57.345 -0.063 0.000 1.392 547 W CB 0.017 29.394 29.460 -0.137 0.000 1.311 547 W HN 0.148 nan 8.180 nan 0.000 0.436 548 E N 2.132 122.583 120.200 0.417 0.000 2.153 548 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 548 E C 1.224 177.780 176.600 -0.074 0.000 0.988 548 E CA 1.356 57.890 56.400 0.223 0.000 0.811 548 E CB 0.242 30.043 29.700 0.167 0.000 0.746 548 E HN 0.458 nan 8.360 nan 0.000 0.466 549 D N 0.621 120.820 120.400 -0.336 0.000 2.263 549 D HA -0.121 4.518 4.640 -0.002 0.000 0.208 549 D C 1.613 177.537 176.300 -0.627 0.000 0.971 549 D CA 0.880 54.556 54.000 -0.540 0.000 0.867 549 D CB 0.049 40.405 40.800 -0.740 0.000 0.929 549 D HN 0.146 nan 8.370 nan 0.000 0.492 550 A N 0.287 122.692 122.820 -0.691 0.000 2.208 550 A HA 0.049 4.368 4.320 -0.002 0.000 0.209 550 A C 2.162 179.588 177.584 -0.262 0.000 1.161 550 A CA -0.063 51.672 52.037 -0.504 0.000 0.782 550 A CB -0.314 18.389 19.000 -0.495 0.000 0.816 550 A HN 0.125 nan 8.150 nan 0.000 0.477 551 I N 0.830 121.300 120.570 -0.167 0.000 2.179 551 I HA -0.139 4.030 4.170 -0.002 0.000 0.242 551 I C -0.274 175.772 176.117 -0.119 0.000 1.088 551 I CA 1.372 62.618 61.300 -0.091 0.000 1.357 551 I CB -0.815 37.152 38.000 -0.055 0.000 1.051 551 I HN 0.239 nan 8.210 nan 0.000 0.409 552 P HA -0.138 nan 4.420 nan 0.000 0.219 552 P C 1.927 179.157 177.300 -0.117 0.000 1.150 552 P CA 1.480 64.515 63.100 -0.107 0.000 0.814 552 P CB -0.058 31.586 31.700 -0.093 0.000 0.787 553 L N -0.568 120.569 121.223 -0.144 0.000 2.046 553 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 553 L C 2.759 179.546 176.870 -0.137 0.000 1.077 553 L CA 1.747 56.508 54.840 -0.131 0.000 0.747 553 L CB -1.330 40.637 42.059 -0.153 0.000 0.896 553 L HN -0.038 nan 8.230 nan 0.000 0.432 554 A N 0.230 122.952 122.820 -0.164 0.000 1.872 554 A HA -0.113 4.206 4.320 -0.002 0.000 0.214 554 A C 2.268 179.725 177.584 -0.212 0.000 1.187 554 A CA 1.106 53.038 52.037 -0.175 0.000 0.614 554 A CB -0.648 18.248 19.000 -0.173 0.000 0.826 554 A HN 0.315 nan 8.150 nan 0.000 0.442 555 L N -0.450 120.648 121.223 -0.207 0.000 2.042 555 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 555 L C 2.656 179.395 176.870 -0.219 0.000 1.076 555 L CA 2.033 56.721 54.840 -0.252 0.000 0.749 555 L CB -0.393 41.571 42.059 -0.159 0.000 0.893 555 L HN 0.508 nan 8.230 nan 0.000 0.432 556 K N 0.338 120.652 120.400 -0.144 0.000 2.026 556 K HA -0.244 4.075 4.320 -0.002 0.000 0.208 556 K C 2.250 178.790 176.600 -0.100 0.000 1.048 556 K CA 1.708 57.934 56.287 -0.100 0.000 0.929 556 K CB -0.121 32.338 32.500 -0.069 0.000 0.713 556 K HN 0.146 nan 8.250 nan 0.000 0.439 557 M N 0.196 119.732 119.600 -0.107 0.000 2.175 557 M HA -0.102 4.377 4.480 -0.002 0.000 0.264 557 M C 1.923 178.171 176.300 -0.086 0.000 1.063 557 M CA 1.694 56.944 55.300 -0.083 0.000 1.119 557 M CB -0.057 32.493 32.600 -0.084 0.000 1.377 557 M HN 0.275 nan 8.290 nan 0.000 0.415 558 A N -0.427 122.286 122.820 -0.177 0.000 2.015 558 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 558 A C 2.042 179.548 177.584 -0.131 0.000 1.163 558 A CA 1.995 53.890 52.037 -0.237 0.000 0.646 558 A CB -0.920 17.667 19.000 -0.688 0.000 0.806 558 A HN 0.699 nan 8.150 nan 0.000 0.448 559 T N -4.206 110.252 114.554 -0.159 0.000 2.990 559 T HA 0.178 4.527 4.350 -0.002 0.000 0.249 559 T C 1.348 176.031 174.700 -0.029 0.000 1.039 559 T CA 0.624 62.638 62.100 -0.144 0.000 1.036 559 T CB -0.001 68.599 68.868 -0.448 0.000 0.994 559 T HN 0.482 nan 8.240 nan 0.000 0.489 560 E N 1.135 121.326 120.200 -0.015 0.000 2.371 560 E HA 0.058 4.407 4.350 -0.002 0.000 0.194 560 E C 0.541 177.168 176.600 0.045 0.000 1.012 560 E CA 0.449 56.864 56.400 0.026 0.000 0.860 560 E CB 0.167 29.873 29.700 0.011 0.000 0.811 560 E HN 0.750 nan 8.360 nan 0.000 0.502 561 Q N -2.024 117.806 119.800 0.050 0.000 2.544 561 Q HA 0.555 4.894 4.340 -0.002 0.000 0.291 561 Q C 0.161 176.208 176.000 0.078 0.000 1.068 561 Q CA -0.829 55.018 55.803 0.074 0.000 0.785 561 Q CB 1.150 29.945 28.738 0.096 0.000 1.481 561 Q HN -0.056 nan 8.270 nan 0.000 0.430 562 G N -0.336 108.501 108.800 0.062 0.000 4.165 562 G HA2 0.112 4.071 3.960 -0.002 0.000 0.287 562 G HA3 0.112 4.071 3.960 -0.002 0.000 0.287 562 G C -0.551 174.296 174.900 -0.089 0.000 1.019 562 G CA -0.549 44.568 45.100 0.028 0.000 0.806 562 G HN 0.447 nan 8.290 nan 0.000 0.447 563 R N 0.970 121.408 120.500 -0.103 0.000 2.458 563 R HA 0.182 4.521 4.340 -0.002 0.000 0.303 563 R C 1.523 177.620 176.300 -0.339 0.000 1.013 563 R CA -0.141 55.783 56.100 -0.292 0.000 1.026 563 R CB 0.213 30.312 30.300 -0.336 0.000 0.948 563 R HN 0.173 nan 8.270 nan 0.000 0.417 564 M N 3.657 122.999 119.600 -0.431 0.000 2.279 564 M HA -0.197 4.282 4.480 -0.002 0.000 0.264 564 M C 2.010 178.142 176.300 -0.280 0.000 1.062 564 M CA 1.581 56.690 55.300 -0.318 0.000 1.099 564 M CB -0.234 32.128 32.600 -0.396 0.000 1.394 564 M HN 0.626 nan 8.290 nan 0.000 0.426 565 K N 0.569 120.705 120.400 -0.440 0.000 2.103 565 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 565 K C 1.394 177.633 176.600 -0.602 0.000 1.048 565 K CA 1.586 57.562 56.287 -0.518 0.000 0.930 565 K CB 0.079 32.126 32.500 -0.755 0.000 0.716 565 K HN 0.168 nan 8.250 nan 0.000 0.444 566 F N -0.050 119.594 119.950 -0.509 0.000 2.343 566 F HA 0.088 4.614 4.527 -0.002 0.000 0.286 566 F C 2.488 178.233 175.800 -0.091 0.000 1.057 566 F CA 0.639 58.294 58.000 -0.575 0.000 1.365 566 F CB -0.913 37.843 39.000 -0.406 0.000 1.114 566 F HN -0.081 nan 8.300 nan 0.000 0.545 567 T N 0.430 115.053 114.554 0.114 0.000 2.812 567 T HA -0.096 4.253 4.350 -0.002 0.000 0.264 567 T C 2.163 177.004 174.700 0.235 0.000 1.042 567 T CA 1.177 63.374 62.100 0.162 0.000 1.140 567 T CB -0.123 68.835 68.868 0.151 0.000 0.870 567 T HN 0.094 nan 8.240 nan 0.000 0.445 568 R N 0.750 121.334 120.500 0.140 0.000 2.073 568 R HA -0.057 4.281 4.340 -0.002 0.000 0.234 568 R C -0.557 175.837 176.300 0.156 0.000 1.134 568 R CA 1.493 57.671 56.100 0.130 0.000 0.952 568 R CB -1.284 29.035 30.300 0.032 0.000 0.850 568 R HN 0.351 nan 8.270 nan 0.000 0.433 569 P HA -0.081 nan 4.420 nan 0.000 0.221 569 P C 1.125 178.513 177.300 0.146 0.000 1.150 569 P CA 1.037 64.244 63.100 0.178 0.000 0.800 569 P CB 0.032 31.913 31.700 0.301 0.000 0.787 570 L N -2.388 118.944 121.223 0.181 0.000 2.017 570 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 570 L C 2.304 179.159 176.870 -0.025 0.000 1.073 570 L CA 1.489 56.347 54.840 0.030 0.000 0.745 570 L CB -0.933 41.112 42.059 -0.023 0.000 0.894 570 L HN -0.093 nan 8.230 nan 0.000 0.432 571 F N 0.458 120.418 119.950 0.017 0.000 2.171 571 F HA -0.218 4.308 4.527 -0.002 0.000 0.300 571 F C 2.564 178.350 175.800 -0.023 0.000 1.090 571 F CA 1.469 59.459 58.000 -0.017 0.000 1.293 571 F CB -0.307 38.667 39.000 -0.043 0.000 1.013 571 F HN -0.068 nan 8.300 nan 0.000 0.486 572 K N -0.174 120.328 120.400 0.171 0.000 2.062 572 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 572 K C 1.677 178.317 176.600 0.066 0.000 1.051 572 K CA 1.433 57.774 56.287 0.090 0.000 0.941 572 K CB -0.174 32.357 32.500 0.051 0.000 0.719 572 K HN 0.105 nan 8.250 nan 0.000 0.440 573 D N 0.962 121.385 120.400 0.038 0.000 2.117 573 D HA -0.131 4.508 4.640 -0.002 0.000 0.197 573 D C 1.841 178.182 176.300 0.068 0.000 0.987 573 D CA 0.955 54.961 54.000 0.010 0.000 0.829 573 D CB -0.117 40.649 40.800 -0.057 0.000 0.961 573 D HN 0.109 nan 8.370 nan 0.000 0.460 574 L N 0.441 121.706 121.223 0.069 0.000 2.141 574 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 574 L C 2.385 179.343 176.870 0.145 0.000 1.094 574 L CA 0.963 55.867 54.840 0.106 0.000 0.763 574 L CB -0.302 41.770 42.059 0.022 0.000 0.908 574 L HN -0.017 nan 8.230 nan 0.000 0.437 575 A N -0.214 122.689 122.820 0.139 0.000 1.968 575 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 575 A C 2.412 180.166 177.584 0.284 0.000 1.169 575 A CA 1.379 53.528 52.037 0.186 0.000 0.638 575 A CB -0.454 18.624 19.000 0.130 0.000 0.812 575 A HN 0.367 nan 8.150 nan 0.000 0.446 576 A N -1.623 121.308 122.820 0.186 0.000 2.123 576 A HA 0.284 4.603 4.320 -0.002 0.000 0.214 576 A C 0.615 178.324 177.584 0.208 0.000 1.152 576 A CA 0.066 52.191 52.037 0.148 0.000 0.728 576 A CB -0.276 18.770 19.000 0.076 0.000 0.814 576 A HN 0.421 nan 8.150 nan 0.000 0.464 577 F N 2.537 122.510 119.950 0.039 0.000 2.421 577 F HA 0.274 4.800 4.527 -0.002 0.000 0.358 577 F C 0.970 176.799 175.800 0.049 0.000 1.115 577 F CA -1.870 56.144 58.000 0.023 0.000 1.160 577 F CB 0.651 39.652 39.000 0.002 0.000 1.123 577 F HN 0.347 nan 8.300 nan 0.000 0.508 578 D N 4.181 124.704 120.400 0.205 0.000 2.182 578 D HA -0.220 4.419 4.640 -0.002 0.000 0.201 578 D C 1.247 177.420 176.300 -0.212 0.000 0.986 578 D CA 1.353 55.345 54.000 -0.013 0.000 0.847 578 D CB -0.111 40.696 40.800 0.012 0.000 0.942 578 D HN 0.394 nan 8.370 nan 0.000 0.467 579 K N 0.272 120.285 120.400 -0.645 0.000 2.217 579 K HA 0.013 4.331 4.320 -0.002 0.000 0.202 579 K C 2.021 178.327 176.600 -0.490 0.000 1.051 579 K CA 1.173 57.059 56.287 -0.668 0.000 0.952 579 K CB -0.112 31.776 32.500 -1.019 0.000 0.736 579 K HN 0.426 nan 8.250 nan 0.000 0.453 580 S N -0.663 114.751 115.700 -0.476 0.000 2.539 580 S HA 0.022 4.491 4.470 -0.002 0.000 0.221 580 S C 1.652 176.231 174.600 -0.035 0.000 0.987 580 S CA -0.381 57.706 58.200 -0.188 0.000 0.929 580 S CB -0.224 62.916 63.200 -0.099 0.000 0.832 580 S HN 0.280 nan 8.310 nan 0.000 0.492 581 H N 2.590 121.614 119.070 -0.076 0.000 2.289 581 H HA -0.142 4.413 4.556 -0.002 0.000 0.296 581 H C 0.968 176.304 175.328 0.012 0.000 1.091 581 H CA 2.391 58.436 56.048 -0.005 0.000 1.274 581 H CB -0.368 29.391 29.762 -0.005 0.000 1.364 581 H HN 0.318 nan 8.280 nan 0.000 0.490 582 D N 0.271 120.700 120.400 0.048 0.000 2.117 582 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 582 D C 2.374 178.655 176.300 -0.031 0.000 0.987 582 D CA 1.055 55.062 54.000 0.011 0.000 0.829 582 D CB -0.455 40.385 40.800 0.067 0.000 0.961 582 D HN 0.530 nan 8.370 nan 0.000 0.460 583 Q N 0.086 119.874 119.800 -0.019 0.000 2.167 583 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 583 Q C 1.978 177.998 176.000 0.033 0.000 0.970 583 Q CA 1.324 57.128 55.803 0.002 0.000 0.855 583 Q CB -0.001 28.729 28.738 -0.013 0.000 0.911 583 Q HN 0.208 nan 8.270 nan 0.000 0.438 584 A N -0.138 122.690 122.820 0.013 0.000 1.877 584 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 584 A C 2.188 179.867 177.584 0.157 0.000 1.186 584 A CA 1.627 53.732 52.037 0.112 0.000 0.620 584 A CB -0.825 18.218 19.000 0.072 0.000 0.822 584 A HN 0.299 nan 8.150 nan 0.000 0.443 585 V N 0.049 119.947 119.914 -0.026 0.000 2.343 585 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 585 V C 2.668 178.820 176.094 0.097 0.000 1.051 585 V CA 2.268 64.566 62.300 -0.002 0.000 1.036 585 V CB -0.811 30.939 31.823 -0.122 0.000 0.654 585 V HN 0.673 nan 8.190 nan 0.000 0.451 586 R N -0.141 120.398 120.500 0.065 0.000 2.081 586 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 586 R C 2.309 178.681 176.300 0.121 0.000 1.131 586 R CA 2.121 58.265 56.100 0.073 0.000 0.960 586 R CB -0.451 29.878 30.300 0.048 0.000 0.856 586 R HN 0.534 nan 8.270 nan 0.000 0.436 587 T N 0.159 114.823 114.554 0.184 0.000 2.746 587 T HA -0.192 4.156 4.350 -0.002 0.000 0.267 587 T C 1.332 176.246 174.700 0.357 0.000 1.039 587 T CA 1.507 63.775 62.100 0.281 0.000 1.142 587 T CB -0.464 68.563 68.868 0.266 0.000 0.866 587 T HN 0.414 nan 8.240 nan 0.000 0.444 588 Y N 2.232 122.631 120.300 0.164 0.000 2.145 588 Y HA -0.177 4.372 4.550 -0.002 0.000 0.286 588 Y C 2.564 178.469 175.900 0.008 0.000 1.145 588 Y CA 1.320 59.389 58.100 -0.052 0.000 1.148 588 Y CB -0.485 37.756 38.460 -0.365 0.000 0.981 588 Y HN 0.062 nan 8.280 nan 0.000 0.507 589 Q N 0.611 120.311 119.800 -0.168 0.000 2.096 589 Q HA -0.233 4.106 4.340 -0.002 0.000 0.204 589 Q C 2.034 177.912 176.000 -0.203 0.000 0.982 589 Q CA 2.164 57.815 55.803 -0.253 0.000 0.850 589 Q CB -0.402 28.305 28.738 -0.050 0.000 0.901 589 Q HN 0.715 nan 8.270 nan 0.000 0.422 590 E N -0.796 119.358 120.200 -0.077 0.000 2.274 590 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 590 E C 1.380 177.871 176.600 -0.181 0.000 0.996 590 E CA 0.616 56.958 56.400 -0.096 0.000 0.840 590 E CB 0.025 29.696 29.700 -0.048 0.000 0.772 590 E HN 0.483 nan 8.360 nan 0.000 0.491 591 H N -0.052 118.941 119.070 -0.128 0.000 2.639 591 H HA 0.055 4.610 4.556 -0.002 0.000 0.267 591 H C 1.763 177.002 175.328 -0.148 0.000 0.958 591 H CA 0.726 56.725 56.048 -0.081 0.000 1.221 591 H CB 0.392 30.170 29.762 0.027 0.000 1.446 591 H HN 0.039 nan 8.280 nan 0.000 0.512 592 K N 0.354 120.609 120.400 -0.241 0.000 2.209 592 K HA 0.004 4.323 4.320 -0.002 0.000 0.204 592 K C 2.065 178.589 176.600 -0.127 0.000 1.048 592 K CA 1.261 57.373 56.287 -0.291 0.000 0.940 592 K CB -0.058 32.039 32.500 -0.672 0.000 0.729 592 K HN 0.153 nan 8.250 nan 0.000 0.451 593 A N 1.772 124.521 122.820 -0.118 0.000 2.015 593 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 593 A C 2.118 179.685 177.584 -0.028 0.000 1.163 593 A CA 1.617 53.613 52.037 -0.069 0.000 0.646 593 A CB -0.481 18.475 19.000 -0.073 0.000 0.806 593 A HN 0.558 nan 8.150 nan 0.000 0.448 594 S N -1.602 114.092 115.700 -0.011 0.000 2.556 594 S HA 0.407 4.876 4.470 -0.002 0.000 0.216 594 S C 0.610 175.255 174.600 0.074 0.000 0.970 594 S CA -0.380 57.839 58.200 0.032 0.000 0.912 594 S CB -0.341 62.877 63.200 0.029 0.000 0.790 594 S HN 0.428 nan 8.310 nan 0.000 0.504 595 M N 1.630 121.272 119.600 0.069 0.000 2.283 595 M HA 0.310 4.789 4.480 -0.002 0.000 0.314 595 M C 0.408 176.766 176.300 0.096 0.000 1.153 595 M CA -0.589 54.776 55.300 0.108 0.000 1.084 595 M CB 0.390 33.057 32.600 0.111 0.000 1.468 595 M HN 0.332 nan 8.290 nan 0.000 0.474 596 H N 2.862 121.956 119.070 0.040 0.000 2.972 596 H HA 0.013 4.568 4.556 -0.002 0.000 0.343 596 H C -1.746 173.568 175.328 -0.024 0.000 1.054 596 H CA -0.398 55.651 56.048 0.001 0.000 1.412 596 H CB 0.727 30.501 29.762 0.020 0.000 1.385 596 H HN 0.268 nan 8.280 nan 0.000 0.600 597 P HA -0.187 nan 4.420 nan 0.000 0.217 597 P C 1.352 178.664 177.300 0.020 0.000 1.150 597 P CA 1.044 64.064 63.100 -0.133 0.000 0.832 597 P CB 0.225 31.785 31.700 -0.233 0.000 0.787 598 V N 0.255 120.274 119.914 0.174 0.000 2.379 598 V HA -0.168 3.951 4.120 -0.002 0.000 0.245 598 V C 2.627 178.762 176.094 0.069 0.000 1.044 598 V CA 2.482 64.850 62.300 0.114 0.000 1.036 598 V CB -1.909 29.959 31.823 0.074 0.000 0.664 598 V HN 0.166 nan 8.190 nan 0.000 0.453 599 T N 0.686 115.297 114.554 0.095 0.000 2.708 599 T HA -0.170 4.178 4.350 -0.002 0.000 0.266 599 T C 2.117 176.848 174.700 0.053 0.000 1.037 599 T CA 1.651 63.754 62.100 0.005 0.000 1.146 599 T CB -0.498 68.368 68.868 -0.005 0.000 0.865 599 T HN 0.553 nan 8.240 nan 0.000 0.435 600 A N 2.141 125.023 122.820 0.104 0.000 1.917 600 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 600 A C 2.316 179.986 177.584 0.144 0.000 1.182 600 A CA 1.854 53.986 52.037 0.159 0.000 0.633 600 A CB -0.743 18.315 19.000 0.097 0.000 0.819 600 A HN 0.411 nan 8.150 nan 0.000 0.448 601 M N -0.287 119.358 119.600 0.076 0.000 2.086 601 M HA -0.087 4.392 4.480 -0.002 0.000 0.261 601 M C 2.012 178.314 176.300 0.004 0.000 1.067 601 M CA 1.759 57.089 55.300 0.051 0.000 1.116 601 M CB -0.731 31.895 32.600 0.043 0.000 1.348 601 M HN 0.447 nan 8.290 nan 0.000 0.407 602 L N -0.590 120.624 121.223 -0.015 0.000 2.056 602 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 602 L C 2.412 179.217 176.870 -0.108 0.000 1.078 602 L CA 0.722 55.536 54.840 -0.043 0.000 0.749 602 L CB -0.770 41.266 42.059 -0.039 0.000 0.901 602 L HN 0.110 nan 8.230 nan 0.000 0.433 603 V N 0.223 120.036 119.914 -0.168 0.000 2.427 603 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 603 V C 2.620 178.348 176.094 -0.609 0.000 1.051 603 V CA 1.864 63.941 62.300 -0.372 0.000 1.048 603 V CB -1.122 30.406 31.823 -0.492 0.000 0.666 603 V HN 0.559 nan 8.190 nan 0.000 0.456 604 G N -0.312 108.168 108.800 -0.534 0.000 2.422 604 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.218 604 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.218 604 G C 1.680 176.446 174.900 -0.223 0.000 1.146 604 G CA 0.707 45.540 45.100 -0.446 0.000 0.769 604 G HN 0.452 nan 8.290 nan 0.000 0.547 605 K N 0.241 120.562 120.400 -0.132 0.000 2.025 605 K HA -0.068 4.251 4.320 -0.002 0.000 0.207 605 K C 2.193 178.743 176.600 -0.084 0.000 1.049 605 K CA 1.265 57.510 56.287 -0.070 0.000 0.933 605 K CB -0.175 32.310 32.500 -0.026 0.000 0.714 605 K HN 0.116 nan 8.250 nan 0.000 0.438 606 D N 0.968 121.298 120.400 -0.116 0.000 2.116 606 D HA -0.164 4.475 4.640 -0.002 0.000 0.193 606 D C 1.684 177.920 176.300 -0.106 0.000 0.998 606 D CA 1.148 55.091 54.000 -0.095 0.000 0.836 606 D CB -0.103 40.634 40.800 -0.105 0.000 0.951 606 D HN 0.003 nan 8.370 nan 0.000 0.449 607 L N 0.165 121.266 121.223 -0.204 0.000 2.478 607 L HA 0.062 4.401 4.340 -0.002 0.000 0.223 607 L C 0.591 177.403 176.870 -0.096 0.000 1.140 607 L CA 0.660 55.393 54.840 -0.179 0.000 0.842 607 L CB -0.565 41.280 42.059 -0.357 0.000 0.953 607 L HN 0.066 nan 8.230 nan 0.000 0.452 608 K N -0.892 119.456 120.400 -0.088 0.000 3.161 608 K HA -0.135 4.184 4.320 -0.002 0.000 0.270 608 K C -0.280 176.311 176.600 -0.016 0.000 1.115 608 K CA 0.673 56.942 56.287 -0.031 0.000 0.789 608 K CB -2.083 30.419 32.500 0.003 0.000 1.256 608 K HN 0.285 nan 8.250 nan 0.000 0.492 609 V N 0.000 119.893 119.914 -0.035 0.000 2.409 609 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 609 V CA 0.000 62.311 62.300 0.019 0.000 1.235 609 V CB 0.000 31.849 31.823 0.044 0.000 1.184 609 V HN 0.000 nan 8.190 nan 0.000 0.556