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 1dkr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNQYGDKNLK IFSLNSNPEL AKEIADIVGV QLGKCSVTRF SDGEVQINIE DATA SEQUENCE ESIRGCDCYI IQSTSDPVNE HIMELLIMVD ALKRASAKTI NIVIPYYGYA DATA SEQUENCE RQDRKARSRE PITAKLFANL LETAGATRVI ALDLHAPQIQ GFFDIPIDHL DATA SEQUENCE MGVPILGEYF EGKNLEDIVI VSPDHGGVTR ARKLADRLKA PIAIIDKRXX DATA SEQUENCE XXXXXXXMNI VGNIEGKTAI LIDDIIDTAG TITLAANALV ENGAKEVYAC DATA SEQUENCE CTHPVLSGPA VERINNSTIK ELVVTNSIKL PEEKKIERFK QLSVGPLLAE DATA SEQUENCE AIIRVHEQQS VSYLF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 N N 2.043 120.743 118.700 0.001 0.000 2.151 2 N HA -0.408 4.332 4.740 -0.000 0.000 0.192 2 N C 1.355 176.885 175.510 0.033 0.000 0.908 2 N CA 2.280 55.338 53.050 0.013 0.000 1.075 2 N CB -0.336 38.153 38.487 0.004 0.000 1.116 2 N HN 0.399 nan 8.380 nan 0.000 0.945 3 Q N -1.119 118.703 119.800 0.037 0.000 2.443 3 Q HA -0.170 4.170 4.340 -0.000 0.000 0.213 3 Q C 1.159 177.206 176.000 0.079 0.000 0.982 3 Q CA 1.056 56.885 55.803 0.043 0.000 0.894 3 Q CB -0.430 28.328 28.738 0.034 0.000 0.947 3 Q HN 0.716 nan 8.270 nan 0.000 0.480 4 Y N 0.766 121.045 120.300 -0.035 0.000 2.242 4 Y HA -0.049 4.500 4.550 -0.000 0.000 0.291 4 Y C 1.570 177.457 175.900 -0.022 0.000 1.137 4 Y CA 1.694 59.773 58.100 -0.036 0.000 1.181 4 Y CB -0.199 38.227 38.460 -0.056 0.000 0.989 4 Y HN 0.299 nan 8.280 nan 0.000 0.527 5 G N 0.261 108.987 108.800 -0.122 0.000 2.147 5 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 5 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 5 G C -0.238 174.520 174.900 -0.238 0.000 1.005 5 G CA 0.407 45.390 45.100 -0.195 0.000 0.713 5 G HN 0.472 nan 8.290 nan 0.000 0.515 6 D N -0.283 120.013 120.400 -0.174 0.000 2.405 6 D HA 0.272 4.912 4.640 -0.000 0.000 0.264 6 D C 1.175 177.535 176.300 0.099 0.000 1.240 6 D CA -0.601 53.385 54.000 -0.024 0.000 0.893 6 D CB 0.363 41.193 40.800 0.050 0.000 1.198 6 D HN 0.156 nan 8.370 nan 0.000 0.514 7 K N 1.422 121.855 120.400 0.054 0.000 2.442 7 K HA -0.109 4.211 4.320 -0.000 0.000 0.199 7 K C 0.972 177.614 176.600 0.070 0.000 1.044 7 K CA 0.762 57.081 56.287 0.053 0.000 0.941 7 K CB 0.202 32.721 32.500 0.032 0.000 0.759 7 K HN 0.117 nan 8.250 nan 0.000 0.472 8 N N 0.138 118.900 118.700 0.104 0.000 2.461 8 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 8 N C -0.581 175.008 175.510 0.132 0.000 1.134 8 N CA 0.180 53.310 53.050 0.134 0.000 0.878 8 N CB 0.242 38.836 38.487 0.178 0.000 0.972 8 N HN 0.109 nan 8.380 nan 0.000 0.456 9 L N 0.793 122.042 121.223 0.044 0.000 2.280 9 L HA 0.361 4.701 4.340 -0.000 0.000 0.287 9 L C -0.831 176.012 176.870 -0.046 0.000 1.023 9 L CA -0.565 54.207 54.840 -0.114 0.000 0.819 9 L CB 0.557 42.386 42.059 -0.384 0.000 1.212 9 L HN -0.159 nan 8.230 nan 0.000 0.420 10 K N 6.382 126.801 120.400 0.031 0.000 2.259 10 K HA 0.617 4.937 4.320 -0.000 0.000 0.252 10 K C -1.071 175.508 176.600 -0.036 0.000 0.936 10 K CA -0.566 55.688 56.287 -0.056 0.000 0.810 10 K CB 2.679 35.187 32.500 0.013 0.000 1.143 10 K HN 0.557 nan 8.250 nan 0.000 0.427 11 I N 2.928 123.346 120.570 -0.253 0.000 2.499 11 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 11 I C -0.901 175.027 176.117 -0.316 0.000 1.048 11 I CA -0.784 60.444 61.300 -0.120 0.000 1.062 11 I CB 1.185 39.123 38.000 -0.105 0.000 1.238 11 I HN 0.350 nan 8.210 nan 0.000 0.426 12 F N 3.194 123.177 119.950 0.056 0.000 2.522 12 F HA 0.548 5.075 4.527 -0.000 0.000 0.324 12 F C 0.457 176.277 175.800 0.034 0.000 1.077 12 F CA -0.677 57.346 58.000 0.037 0.000 0.944 12 F CB 2.147 41.169 39.000 0.037 0.000 1.175 12 F HN 0.271 nan 8.300 nan 0.000 0.468 13 S N 2.724 118.559 115.700 0.225 0.000 2.500 13 S HA 0.793 5.263 4.470 -0.000 0.000 0.301 13 S C -0.642 174.029 174.600 0.119 0.000 1.092 13 S CA -0.478 57.800 58.200 0.129 0.000 1.030 13 S CB 0.695 63.937 63.200 0.069 0.000 1.031 13 S HN 0.594 nan 8.310 nan 0.000 0.483 14 L N 2.934 124.204 121.223 0.080 0.000 2.805 14 L HA 0.559 4.899 4.340 -0.000 0.000 0.242 14 L C 1.275 178.170 176.870 0.041 0.000 1.180 14 L CA -1.000 53.879 54.840 0.065 0.000 1.001 14 L CB 0.389 42.486 42.059 0.063 0.000 1.864 14 L HN 0.614 nan 8.230 nan 0.000 0.551 15 N N -0.393 118.340 118.700 0.056 0.000 2.412 15 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 15 N C 1.581 177.067 175.510 -0.039 0.000 1.101 15 N CA 0.862 53.948 53.050 0.059 0.000 0.881 15 N CB 0.251 38.825 38.487 0.146 0.000 0.969 15 N HN 0.560 nan 8.380 nan 0.000 0.459 16 S N 0.646 116.172 115.700 -0.291 0.000 2.355 16 S HA -0.041 4.428 4.470 -0.000 0.000 0.222 16 S C 0.982 175.466 174.600 -0.193 0.000 1.031 16 S CA 0.812 58.683 58.200 -0.549 0.000 0.993 16 S CB 0.036 62.779 63.200 -0.762 0.000 0.859 16 S HN 0.104 nan 8.310 nan 0.000 0.453 17 N N 1.256 119.895 118.700 -0.102 0.000 2.697 17 N HA 0.343 5.083 4.740 -0.000 0.000 0.253 17 N C -2.400 173.102 175.510 -0.012 0.000 1.604 17 N CA -1.840 51.187 53.050 -0.039 0.000 0.772 17 N CB 1.344 39.817 38.487 -0.022 0.000 1.267 17 N HN 0.105 nan 8.380 nan 0.000 0.510 18 P HA -0.157 nan 4.420 nan 0.000 0.216 18 P C 0.733 178.036 177.300 0.004 0.000 1.150 18 P CA 1.266 64.370 63.100 0.006 0.000 0.843 18 P CB 0.746 32.452 31.700 0.010 0.000 0.787 19 E N -0.429 119.773 120.200 0.003 0.000 2.077 19 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 19 E C 2.072 178.674 176.600 0.002 0.000 0.989 19 E CA 0.735 57.137 56.400 0.003 0.000 0.800 19 E CB -0.786 28.917 29.700 0.005 0.000 0.746 19 E HN 0.095 nan 8.360 nan 0.000 0.452 20 L N 0.605 121.831 121.223 0.006 0.000 2.056 20 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 20 L C 2.084 178.957 176.870 0.005 0.000 1.078 20 L CA 2.013 56.858 54.840 0.008 0.000 0.749 20 L CB -0.745 41.325 42.059 0.019 0.000 0.901 20 L HN 0.088 nan 8.230 nan 0.000 0.433 21 A N -0.566 122.258 122.820 0.008 0.000 1.933 21 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 21 A C 2.335 179.914 177.584 -0.009 0.000 1.175 21 A CA 1.900 53.942 52.037 0.008 0.000 0.628 21 A CB -0.595 18.417 19.000 0.021 0.000 0.814 21 A HN 0.426 nan 8.150 nan 0.000 0.444 22 K N 0.462 120.857 120.400 -0.009 0.000 2.057 22 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 22 K C 1.935 178.520 176.600 -0.025 0.000 1.050 22 K CA 1.990 58.266 56.287 -0.018 0.000 0.935 22 K CB -0.382 32.111 32.500 -0.012 0.000 0.715 22 K HN 0.609 nan 8.250 nan 0.000 0.439 23 E N -0.031 120.158 120.200 -0.019 0.000 2.077 23 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 23 E C 1.985 178.566 176.600 -0.033 0.000 0.989 23 E CA 1.526 57.913 56.400 -0.021 0.000 0.800 23 E CB -0.150 29.542 29.700 -0.014 0.000 0.746 23 E HN 0.386 nan 8.360 nan 0.000 0.452 24 I N 1.015 121.564 120.570 -0.034 0.000 2.142 24 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 24 I C 2.647 178.715 176.117 -0.083 0.000 1.078 24 I CA 1.163 62.432 61.300 -0.052 0.000 1.343 24 I CB -0.380 37.596 38.000 -0.041 0.000 1.046 24 I HN 0.196 nan 8.210 nan 0.000 0.405 25 A N 0.379 123.151 122.820 -0.080 0.000 1.908 25 A HA -0.267 4.052 4.320 -0.000 0.000 0.218 25 A C 1.975 179.503 177.584 -0.092 0.000 1.181 25 A CA 2.206 54.180 52.037 -0.104 0.000 0.627 25 A CB -0.679 18.267 19.000 -0.090 0.000 0.818 25 A HN 0.367 nan 8.150 nan 0.000 0.445 26 D N 0.009 120.371 120.400 -0.063 0.000 2.104 26 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 26 D C 1.878 178.148 176.300 -0.050 0.000 0.994 26 D CA 1.327 55.299 54.000 -0.048 0.000 0.830 26 D CB -0.337 40.443 40.800 -0.033 0.000 0.959 26 D HN 0.544 nan 8.370 nan 0.000 0.452 27 I N 0.337 120.874 120.570 -0.056 0.000 2.252 27 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 27 I C 2.431 178.504 176.117 -0.074 0.000 1.102 27 I CA 0.516 61.785 61.300 -0.053 0.000 1.385 27 I CB -0.185 37.786 38.000 -0.049 0.000 1.064 27 I HN -0.110 nan 8.210 nan 0.000 0.414 28 V N 0.743 120.579 119.914 -0.129 0.000 2.287 28 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 28 V C 1.562 177.559 176.094 -0.161 0.000 1.053 28 V CA 1.914 64.079 62.300 -0.226 0.000 1.027 28 V CB -1.085 30.522 31.823 -0.360 0.000 0.646 28 V HN 0.773 nan 8.190 nan 0.000 0.447 29 G N -0.106 108.635 108.800 -0.099 0.000 2.186 29 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.130 29 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.130 29 G C -0.216 174.682 174.900 -0.004 0.000 1.031 29 G CA 0.041 45.136 45.100 -0.008 0.000 0.697 29 G HN 1.279 nan 8.290 nan 0.000 0.494 30 V N -3.772 116.101 119.914 -0.070 0.000 3.078 30 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 30 V C -0.251 175.795 176.094 -0.080 0.000 1.138 30 V CA -1.364 60.897 62.300 -0.065 0.000 1.007 30 V CB 2.045 33.802 31.823 -0.109 0.000 1.045 30 V HN 0.223 nan 8.190 nan 0.000 0.432 31 Q N 1.870 121.625 119.800 -0.075 0.000 2.259 31 Q HA 0.545 4.885 4.340 -0.000 0.000 0.246 31 Q C -0.484 175.439 176.000 -0.128 0.000 0.920 31 Q CA -0.496 55.258 55.803 -0.081 0.000 0.895 31 Q CB 2.065 30.766 28.738 -0.062 0.000 1.220 31 Q HN 0.774 nan 8.270 nan 0.000 0.439 32 L N 1.268 122.419 121.223 -0.121 0.000 2.490 32 L HA 0.064 4.404 4.340 -0.000 0.000 0.274 32 L C 1.180 177.897 176.870 -0.255 0.000 1.201 32 L CA -0.018 54.719 54.840 -0.172 0.000 0.869 32 L CB 0.026 42.029 42.059 -0.094 0.000 1.123 32 L HN 0.683 nan 8.230 nan 0.000 0.484 33 G N 3.200 111.670 108.800 -0.549 0.000 2.562 33 G HA2 0.028 3.988 3.960 -0.000 0.000 0.233 33 G HA3 0.028 3.988 3.960 -0.000 0.000 0.233 33 G C -0.277 174.485 174.900 -0.229 0.000 1.266 33 G CA -0.480 44.171 45.100 -0.748 0.000 0.852 33 G HN 0.610 nan 8.290 nan 0.000 0.581 34 K N 0.285 120.675 120.400 -0.016 0.000 2.211 34 K HA 0.519 4.838 4.320 -0.000 0.000 0.275 34 K C -0.019 176.717 176.600 0.226 0.000 1.024 34 K CA -0.387 55.958 56.287 0.095 0.000 0.887 34 K CB 0.902 33.433 32.500 0.051 0.000 1.084 34 K HN 0.768 nan 8.250 nan 0.000 0.463 35 C N -0.649 118.764 119.300 0.188 0.000 3.295 35 C HA 0.686 5.146 4.460 -0.000 0.000 0.341 35 C C -1.246 173.793 174.990 0.082 0.000 1.418 35 C CA -1.148 57.960 59.018 0.150 0.000 1.240 35 C CB 1.210 29.062 27.740 0.186 0.000 1.562 35 C HN 0.779 nan 8.230 nan 0.000 0.457 36 S N -0.113 115.610 115.700 0.038 0.000 2.614 36 S HA 0.663 5.133 4.470 -0.000 0.000 0.288 36 S C -1.172 173.417 174.600 -0.018 0.000 1.137 36 S CA -0.488 57.715 58.200 0.006 0.000 0.992 36 S CB 1.294 64.485 63.200 -0.014 0.000 1.026 36 S HN 2.194 nan 8.310 nan 0.000 0.486 37 V N 4.002 123.905 119.914 -0.018 0.000 2.313 37 V HA 0.754 4.873 4.120 -0.000 0.000 0.278 37 V C -0.072 175.982 176.094 -0.067 0.000 1.017 37 V CA 0.335 62.615 62.300 -0.032 0.000 0.823 37 V CB 0.550 32.374 31.823 0.003 0.000 1.010 37 V HN 1.215 nan 8.190 nan 0.000 0.443 38 T N 4.081 118.550 114.554 -0.141 0.000 2.942 38 T HA 0.667 5.017 4.350 -0.000 0.000 0.289 38 T C -0.420 174.128 174.700 -0.253 0.000 1.044 38 T CA -0.901 61.078 62.100 -0.201 0.000 1.023 38 T CB 1.872 70.573 68.868 -0.279 0.000 1.123 38 T HN 0.664 nan 8.240 nan 0.000 0.512 39 R N 1.223 121.601 120.500 -0.204 0.000 2.388 39 R HA 0.483 4.823 4.340 -0.000 0.000 0.314 39 R C -0.676 175.569 176.300 -0.092 0.000 0.959 39 R CA -0.643 55.388 56.100 -0.115 0.000 0.851 39 R CB 0.845 31.131 30.300 -0.024 0.000 1.168 39 R HN 0.571 nan 8.270 nan 0.000 0.472 40 F N 0.192 120.146 119.950 0.005 0.000 2.527 40 F HA -0.071 4.456 4.527 -0.000 0.000 0.316 40 F C 2.005 177.806 175.800 0.002 0.000 1.258 40 F CA 0.331 58.334 58.000 0.004 0.000 1.314 40 F CB 0.399 39.401 39.000 0.003 0.000 1.200 40 F HN 0.497 nan 8.300 nan 0.000 0.577 41 S N -0.141 115.688 115.700 0.215 0.000 2.402 41 S HA -0.225 4.245 4.470 -0.000 0.000 0.233 41 S C 1.241 175.895 174.600 0.090 0.000 1.030 41 S CA 1.515 59.781 58.200 0.110 0.000 1.003 41 S CB -0.608 62.639 63.200 0.078 0.000 0.813 41 S HN 0.760 nan 8.310 nan 0.000 0.477 42 D N 0.619 121.081 120.400 0.102 0.000 2.352 42 D HA 0.195 4.835 4.640 -0.000 0.000 0.232 42 D C 1.280 177.622 176.300 0.071 0.000 1.055 42 D CA 0.674 54.711 54.000 0.061 0.000 0.891 42 D CB -0.855 39.958 40.800 0.021 0.000 0.897 42 D HN 0.445 nan 8.370 nan 0.000 0.529 43 G N 0.034 108.893 108.800 0.098 0.000 2.179 43 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 43 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 43 G C 0.007 174.970 174.900 0.105 0.000 0.977 43 G CA 0.152 45.300 45.100 0.078 0.000 0.641 43 G HN 0.479 nan 8.290 nan 0.000 0.533 44 E N -0.112 120.192 120.200 0.173 0.000 2.354 44 E HA 0.443 4.793 4.350 -0.000 0.000 0.269 44 E C 0.198 176.958 176.600 0.267 0.000 1.036 44 E CA -0.449 56.074 56.400 0.205 0.000 0.876 44 E CB 1.742 31.556 29.700 0.190 0.000 1.009 44 E HN 0.089 nan 8.360 nan 0.000 0.416 45 V N 3.192 123.204 119.914 0.163 0.000 2.465 45 V HA 0.103 4.222 4.120 -0.000 0.000 0.279 45 V C -0.132 176.025 176.094 0.106 0.000 1.045 45 V CA -0.275 62.074 62.300 0.082 0.000 0.938 45 V CB 1.389 33.241 31.823 0.049 0.000 0.986 45 V HN 0.568 nan 8.190 nan 0.000 0.467 46 Q N 4.657 124.431 119.800 -0.043 0.000 2.333 46 Q HA 0.666 5.006 4.340 -0.000 0.000 0.267 46 Q C -1.346 174.620 176.000 -0.056 0.000 1.012 46 Q CA -0.213 55.578 55.803 -0.020 0.000 0.824 46 Q CB 1.673 30.273 28.738 -0.229 0.000 1.290 46 Q HN 0.682 nan 8.270 nan 0.000 0.449 47 I N 3.862 124.429 120.570 -0.005 0.000 2.545 47 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 47 I C -0.854 175.257 176.117 -0.009 0.000 1.040 47 I CA -0.780 60.508 61.300 -0.021 0.000 1.068 47 I CB 2.154 40.138 38.000 -0.026 0.000 1.251 47 I HN 0.799 nan 8.210 nan 0.000 0.424 48 N N 6.370 125.063 118.700 -0.012 0.000 2.542 48 N HA 0.353 5.092 4.740 -0.000 0.000 0.288 48 N C -1.431 174.086 175.510 0.010 0.000 1.115 48 N CA -0.800 52.251 53.050 0.002 0.000 0.924 48 N CB 1.739 40.235 38.487 0.015 0.000 1.526 48 N HN 0.222 nan 8.380 nan 0.000 0.515 49 I N 1.902 122.476 120.570 0.007 0.000 2.471 49 I HA 0.019 4.189 4.170 -0.000 0.000 0.286 49 I C 1.351 177.510 176.117 0.070 0.000 1.079 49 I CA 0.110 61.438 61.300 0.046 0.000 1.398 49 I CB 0.476 38.486 38.000 0.015 0.000 1.403 49 I HN 0.720 nan 8.210 nan 0.000 0.530 50 E N 5.191 125.449 120.200 0.097 0.000 2.476 50 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 50 E C -0.122 176.521 176.600 0.071 0.000 1.064 50 E CA 0.093 56.537 56.400 0.072 0.000 0.866 50 E CB 0.250 29.988 29.700 0.063 0.000 0.952 50 E HN 0.745 nan 8.360 nan 0.000 0.492 51 E N -0.134 120.120 120.200 0.091 0.000 2.390 51 E HA 0.338 4.688 4.350 -0.000 0.000 0.277 51 E C -0.993 175.660 176.600 0.088 0.000 0.939 51 E CA -0.818 55.628 56.400 0.076 0.000 0.769 51 E CB 1.320 31.062 29.700 0.069 0.000 1.251 51 E HN -0.152 nan 8.360 nan 0.000 0.450 52 S N 0.952 116.692 115.700 0.067 0.000 2.549 52 S HA 0.140 4.610 4.470 -0.000 0.000 0.286 52 S C 0.532 175.183 174.600 0.086 0.000 1.314 52 S CA -0.216 58.023 58.200 0.065 0.000 1.062 52 S CB -0.024 63.205 63.200 0.048 0.000 0.865 52 S HN 0.536 nan 8.310 nan 0.000 0.498 53 I N 2.259 122.885 120.570 0.092 0.000 4.102 53 I HA 0.437 4.607 4.170 -0.000 0.000 0.325 53 I C 0.496 176.664 176.117 0.085 0.000 1.471 53 I CA -0.492 60.878 61.300 0.116 0.000 1.133 53 I CB -0.374 37.739 38.000 0.188 0.000 1.184 53 I HN 0.541 nan 8.210 nan 0.000 0.451 54 R N 2.418 122.956 120.500 0.062 0.000 2.494 54 R HA 0.272 4.612 4.340 -0.000 0.000 0.291 54 R C 1.370 177.701 176.300 0.052 0.000 0.953 54 R CA 1.524 57.653 56.100 0.047 0.000 1.098 54 R CB -0.162 30.161 30.300 0.038 0.000 0.911 54 R HN 0.710 nan 8.270 nan 0.000 0.407 55 G N 2.827 111.657 108.800 0.049 0.000 2.184 55 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 55 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 55 G C 0.098 175.042 174.900 0.073 0.000 0.975 55 G CA 0.230 45.362 45.100 0.053 0.000 0.642 55 G HN 0.675 nan 8.290 nan 0.000 0.536 56 C N 1.233 120.585 119.300 0.087 0.000 2.398 56 C HA 0.575 5.035 4.460 -0.000 0.000 0.364 56 C C 0.308 175.372 174.990 0.124 0.000 1.219 56 C CA -1.020 58.067 59.018 0.115 0.000 2.312 56 C CB 1.153 28.967 27.740 0.123 0.000 2.428 56 C HN 0.460 nan 8.230 nan 0.000 0.564 57 D N 1.406 121.907 120.400 0.169 0.000 2.347 57 D HA 0.250 4.890 4.640 -0.000 0.000 0.235 57 D C -0.612 175.778 176.300 0.150 0.000 1.149 57 D CA 0.219 54.318 54.000 0.165 0.000 0.850 57 D CB 0.921 41.927 40.800 0.344 0.000 1.061 57 D HN 0.521 nan 8.370 nan 0.000 0.487 58 C N 3.120 122.447 119.300 0.046 0.000 2.341 58 C HA 0.412 4.872 4.460 -0.000 0.000 0.338 58 C C -0.247 174.694 174.990 -0.081 0.000 1.257 58 C CA -0.839 58.262 59.018 0.138 0.000 1.883 58 C CB -0.523 27.349 27.740 0.220 0.000 2.334 58 C HN 0.484 nan 8.230 nan 0.000 0.524 59 Y N 2.261 122.665 120.300 0.174 0.000 2.341 59 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 59 Y C 0.296 176.310 175.900 0.190 0.000 0.965 59 Y CA -0.572 57.603 58.100 0.126 0.000 1.108 59 Y CB 0.812 39.300 38.460 0.047 0.000 1.180 59 Y HN 0.485 nan 8.280 nan 0.000 0.458 60 I N 5.247 125.956 120.570 0.231 0.000 2.378 60 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 60 I C -0.632 175.585 176.117 0.167 0.000 0.992 60 I CA -0.572 60.848 61.300 0.200 0.000 1.154 60 I CB 1.373 39.436 38.000 0.105 0.000 1.315 60 I HN 0.445 nan 8.210 nan 0.000 0.448 61 I N 6.096 126.757 120.570 0.151 0.000 2.328 61 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 61 I C -0.465 175.697 176.117 0.076 0.000 1.012 61 I CA -0.352 61.014 61.300 0.111 0.000 1.195 61 I CB 1.317 39.371 38.000 0.090 0.000 1.350 61 I HN 0.563 nan 8.210 nan 0.000 0.464 62 Q N 4.571 124.410 119.800 0.065 0.000 2.281 62 Q HA 0.388 4.728 4.340 -0.000 0.000 0.263 62 Q C -1.567 174.439 176.000 0.010 0.000 0.989 62 Q CA -0.302 55.513 55.803 0.020 0.000 0.852 62 Q CB 2.207 30.970 28.738 0.041 0.000 1.337 62 Q HN 0.584 nan 8.270 nan 0.000 0.418 63 S N 1.637 117.314 115.700 -0.038 0.000 2.508 63 S HA 0.462 4.932 4.470 -0.000 0.000 0.284 63 S C -0.442 174.120 174.600 -0.064 0.000 1.192 63 S CA -0.328 57.872 58.200 -0.000 0.000 1.070 63 S CB 0.918 64.155 63.200 0.062 0.000 1.004 63 S HN 0.618 nan 8.310 nan 0.000 0.493 64 T N 0.540 115.039 114.554 -0.091 0.000 3.629 64 T HA 0.388 4.738 4.350 -0.000 0.000 0.317 64 T C 0.366 175.076 174.700 0.016 0.000 1.690 64 T CA -0.797 61.239 62.100 -0.106 0.000 1.276 64 T CB -0.612 68.035 68.868 -0.368 0.000 1.205 64 T HN 0.437 nan 8.240 nan 0.000 0.824 65 S N 0.592 116.402 115.700 0.185 0.000 2.758 65 S HA 0.472 4.942 4.470 -0.000 0.000 0.292 65 S C -0.172 174.567 174.600 0.233 0.000 1.131 65 S CA -0.971 57.373 58.200 0.241 0.000 0.997 65 S CB 0.755 64.041 63.200 0.142 0.000 1.111 65 S HN 0.434 nan 8.310 nan 0.000 0.552 66 D N 2.753 123.217 120.400 0.107 0.000 2.570 66 D HA 0.125 4.765 4.640 -0.000 0.000 0.243 66 D C -2.077 174.264 176.300 0.069 0.000 1.171 66 D CA -0.533 53.494 54.000 0.044 0.000 0.879 66 D CB 0.205 41.009 40.800 0.006 0.000 1.143 66 D HN 0.323 nan 8.370 nan 0.000 0.511 67 P HA 0.048 nan 4.420 nan 0.000 0.297 67 P C 0.869 178.070 177.300 -0.165 0.000 1.342 67 P CA -0.579 62.435 63.100 -0.144 0.000 0.801 67 P CB 1.851 33.455 31.700 -0.160 0.000 0.920 68 V N 4.144 123.998 119.914 -0.099 0.000 2.380 68 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 68 V C 1.731 177.794 176.094 -0.053 0.000 1.063 68 V CA 2.210 64.444 62.300 -0.109 0.000 1.055 68 V CB -0.804 30.811 31.823 -0.347 0.000 0.657 68 V HN 0.430 nan 8.190 nan 0.000 0.455 69 N N -0.029 118.655 118.700 -0.026 0.000 2.188 69 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 69 N C 1.787 177.294 175.510 -0.005 0.000 1.018 69 N CA 1.536 54.607 53.050 0.035 0.000 0.858 69 N CB -0.342 38.178 38.487 0.055 0.000 0.989 69 N HN 0.584 nan 8.380 nan 0.000 0.426 70 E N 0.372 120.517 120.200 -0.092 0.000 2.046 70 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 70 E C 1.787 178.356 176.600 -0.053 0.000 0.982 70 E CA 0.848 57.181 56.400 -0.112 0.000 0.800 70 E CB -0.492 29.064 29.700 -0.239 0.000 0.756 70 E HN 0.622 nan 8.360 nan 0.000 0.449 71 H N 0.353 119.426 119.070 0.004 0.000 2.421 71 H HA -0.011 4.545 4.556 -0.000 0.000 0.298 71 H C 2.242 177.581 175.328 0.018 0.000 1.087 71 H CA 0.807 56.856 56.048 0.003 0.000 1.330 71 H CB 0.067 29.818 29.762 -0.017 0.000 1.388 71 H HN 0.067 nan 8.280 nan 0.000 0.526 72 I N -0.035 120.607 120.570 0.118 0.000 2.252 72 I HA -0.251 3.918 4.170 -0.000 0.000 0.245 72 I C 2.015 178.224 176.117 0.153 0.000 1.102 72 I CA 0.695 62.083 61.300 0.146 0.000 1.385 72 I CB -0.018 38.064 38.000 0.138 0.000 1.064 72 I HN 0.304 nan 8.210 nan 0.000 0.414 73 M N 0.507 120.169 119.600 0.103 0.000 2.086 73 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 73 M C 2.300 178.645 176.300 0.074 0.000 1.067 73 M CA 1.857 57.206 55.300 0.080 0.000 1.116 73 M CB -1.272 31.361 32.600 0.055 0.000 1.348 73 M HN 0.355 nan 8.290 nan 0.000 0.407 74 E N -0.027 120.220 120.200 0.078 0.000 2.153 74 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 74 E C 2.041 178.681 176.600 0.065 0.000 0.988 74 E CA 1.151 57.593 56.400 0.068 0.000 0.811 74 E CB -0.742 29.006 29.700 0.080 0.000 0.746 74 E HN 0.339 nan 8.360 nan 0.000 0.466 75 L N 1.219 122.498 121.223 0.094 0.000 2.027 75 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 75 L C 2.244 179.153 176.870 0.065 0.000 1.074 75 L CA 1.543 56.438 54.840 0.092 0.000 0.745 75 L CB -0.389 41.761 42.059 0.151 0.000 0.898 75 L HN 0.179 nan 8.230 nan 0.000 0.433 76 L N -0.920 120.349 121.223 0.077 0.000 2.046 76 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 76 L C 2.527 179.406 176.870 0.016 0.000 1.077 76 L CA 1.430 56.295 54.840 0.041 0.000 0.747 76 L CB -0.491 41.598 42.059 0.049 0.000 0.896 76 L HN 0.285 nan 8.230 nan 0.000 0.432 77 I N -1.027 119.556 120.570 0.021 0.000 2.315 77 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 77 I C 2.581 178.688 176.117 -0.017 0.000 1.117 77 I CA 0.918 62.222 61.300 0.008 0.000 1.404 77 I CB -0.161 37.852 38.000 0.022 0.000 1.071 77 I HN 0.305 nan 8.210 nan 0.000 0.419 78 M N 1.006 120.590 119.600 -0.026 0.000 2.080 78 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 78 M C 2.158 178.401 176.300 -0.096 0.000 1.068 78 M CA 1.984 57.237 55.300 -0.078 0.000 1.109 78 M CB -0.523 32.033 32.600 -0.075 0.000 1.342 78 M HN -0.004 nan 8.290 nan 0.000 0.405 79 V N 0.359 120.237 119.914 -0.059 0.000 2.407 79 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 79 V C 2.063 178.126 176.094 -0.051 0.000 1.055 79 V CA 2.305 64.571 62.300 -0.057 0.000 1.049 79 V CB -1.173 30.630 31.823 -0.033 0.000 0.662 79 V HN 0.580 nan 8.190 nan 0.000 0.455 80 D N 0.030 120.407 120.400 -0.037 0.000 2.117 80 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 80 D C 2.129 178.408 176.300 -0.035 0.000 0.982 80 D CA 1.344 55.327 54.000 -0.029 0.000 0.828 80 D CB -0.128 40.662 40.800 -0.017 0.000 0.967 80 D HN 0.376 nan 8.370 nan 0.000 0.464 81 A N 0.097 122.888 122.820 -0.047 0.000 1.877 81 A HA -0.109 4.210 4.320 -0.000 0.000 0.216 81 A C 2.320 179.863 177.584 -0.070 0.000 1.186 81 A CA 1.115 53.119 52.037 -0.055 0.000 0.620 81 A CB -0.898 18.059 19.000 -0.071 0.000 0.822 81 A HN 0.362 nan 8.150 nan 0.000 0.443 82 L N -0.816 120.346 121.223 -0.102 0.000 2.141 82 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 82 L C 2.608 179.449 176.870 -0.049 0.000 1.094 82 L CA 1.684 56.466 54.840 -0.097 0.000 0.763 82 L CB -0.354 41.623 42.059 -0.137 0.000 0.908 82 L HN 0.445 nan 8.230 nan 0.000 0.437 83 K N 0.483 120.857 120.400 -0.042 0.000 2.025 83 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 83 K C 2.225 178.815 176.600 -0.017 0.000 1.049 83 K CA 1.279 57.551 56.287 -0.025 0.000 0.933 83 K CB 0.058 32.544 32.500 -0.024 0.000 0.714 83 K HN 0.213 nan 8.250 nan 0.000 0.438 84 R N -0.419 120.070 120.500 -0.018 0.000 2.235 84 R HA -0.002 4.338 4.340 -0.000 0.000 0.213 84 R C 1.539 177.836 176.300 -0.006 0.000 1.059 84 R CA 0.760 56.854 56.100 -0.010 0.000 0.997 84 R CB 0.069 30.364 30.300 -0.009 0.000 0.884 84 R HN 0.133 nan 8.270 nan 0.000 0.462 85 A N 0.445 123.260 122.820 -0.009 0.000 2.370 85 A HA 0.144 4.464 4.320 -0.000 0.000 0.238 85 A C 0.446 178.035 177.584 0.009 0.000 1.289 85 A CA -0.104 51.934 52.037 0.001 0.000 0.885 85 A CB 0.195 19.194 19.000 -0.002 0.000 0.961 85 A HN 0.142 nan 8.150 nan 0.000 0.499 86 S N -1.691 114.013 115.700 0.006 0.000 3.672 86 S HA -0.168 4.302 4.470 -0.000 0.000 0.319 86 S C 0.664 175.276 174.600 0.019 0.000 1.151 86 S CA 0.332 58.539 58.200 0.012 0.000 0.911 86 S CB -2.306 60.904 63.200 0.016 0.000 0.939 86 S HN 1.760 nan 8.310 nan 0.000 0.524 87 A N 0.764 123.593 122.820 0.016 0.000 2.507 87 A HA 0.335 4.654 4.320 -0.000 0.000 0.235 87 A C 1.282 178.880 177.584 0.024 0.000 1.070 87 A CA 0.809 52.863 52.037 0.028 0.000 0.768 87 A CB 0.227 19.236 19.000 0.014 0.000 1.011 87 A HN 0.462 nan 8.150 nan 0.000 0.502 88 K N -0.316 120.106 120.400 0.036 0.000 2.044 88 K HA -0.021 4.298 4.320 -0.000 0.000 0.204 88 K C 0.431 177.041 176.600 0.017 0.000 1.049 88 K CA 1.692 57.998 56.287 0.032 0.000 0.945 88 K CB -0.018 32.512 32.500 0.049 0.000 0.724 88 K HN 0.932 nan 8.250 nan 0.000 0.440 89 T N -1.812 112.746 114.554 0.008 0.000 2.900 89 T HA 0.553 4.903 4.350 -0.000 0.000 0.303 89 T C -0.427 174.232 174.700 -0.067 0.000 1.142 89 T CA -0.947 61.136 62.100 -0.028 0.000 1.007 89 T CB 1.763 70.610 68.868 -0.036 0.000 1.156 89 T HN 0.036 nan 8.240 nan 0.000 0.490 90 I N 2.663 123.179 120.570 -0.091 0.000 2.521 90 I HA 0.325 4.495 4.170 -0.000 0.000 0.277 90 I C -0.699 175.333 176.117 -0.141 0.000 1.054 90 I CA -0.923 60.313 61.300 -0.106 0.000 1.117 90 I CB 1.140 39.102 38.000 -0.063 0.000 1.217 90 I HN 0.576 nan 8.210 nan 0.000 0.469 91 N N 7.283 125.820 118.700 -0.272 0.000 2.419 91 N HA 0.452 5.192 4.740 -0.000 0.000 0.277 91 N C -0.656 174.788 175.510 -0.111 0.000 1.006 91 N CA -0.525 52.353 53.050 -0.285 0.000 0.923 91 N CB 2.549 40.579 38.487 -0.761 0.000 1.140 91 N HN 0.357 nan 8.380 nan 0.000 0.488 92 I N 2.308 122.871 120.570 -0.012 0.000 2.312 92 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 92 I C 0.076 176.256 176.117 0.106 0.000 1.008 92 I CA -0.829 60.507 61.300 0.059 0.000 1.226 92 I CB 0.785 38.823 38.000 0.063 0.000 1.371 92 I HN 0.059 nan 8.210 nan 0.000 0.468 93 V N 7.726 127.727 119.914 0.145 0.000 2.318 93 V HA 0.398 4.518 4.120 -0.000 0.000 0.271 93 V C 0.350 176.524 176.094 0.135 0.000 1.030 93 V CA -0.374 62.018 62.300 0.152 0.000 0.844 93 V CB 1.255 33.180 31.823 0.170 0.000 1.015 93 V HN 0.450 nan 8.190 nan 0.000 0.460 94 I N 7.348 128.004 120.570 0.143 0.000 2.388 94 I HA 0.282 4.452 4.170 -0.000 0.000 0.281 94 I C -1.696 174.518 176.117 0.162 0.000 1.046 94 I CA -1.735 59.650 61.300 0.142 0.000 1.187 94 I CB 1.874 39.979 38.000 0.175 0.000 1.351 94 I HN 0.399 nan 8.210 nan 0.000 0.472 95 P HA -0.146 nan 4.420 nan 0.000 0.217 95 P C -0.513 176.967 177.300 0.301 0.000 1.150 95 P CA 1.256 64.481 63.100 0.208 0.000 0.832 95 P CB 0.122 31.922 31.700 0.167 0.000 0.787 96 Y N -1.139 119.196 120.300 0.059 0.000 2.373 96 Y HA 0.446 4.996 4.550 -0.000 0.000 0.336 96 Y C -1.483 174.386 175.900 -0.053 0.000 0.979 96 Y CA -2.002 56.037 58.100 -0.102 0.000 1.080 96 Y CB 0.757 39.128 38.460 -0.148 0.000 1.190 96 Y HN -0.228 nan 8.280 nan 0.000 0.446 97 Y N 6.134 125.957 120.300 -0.796 0.000 2.594 97 Y HA 0.556 5.106 4.550 -0.000 0.000 0.342 97 Y C 0.613 175.961 175.900 -0.919 0.000 1.010 97 Y CA -0.607 57.124 58.100 -0.615 0.000 1.270 97 Y CB 0.401 38.705 38.460 -0.260 0.000 1.125 97 Y HN 0.852 nan 8.280 nan 0.000 0.513 98 G N 3.087 111.403 108.800 -0.807 0.000 2.594 98 G HA2 0.077 4.037 3.960 -0.000 0.000 0.243 98 G HA3 0.077 4.037 3.960 -0.000 0.000 0.243 98 G C -0.722 174.021 174.900 -0.262 0.000 1.229 98 G CA -0.063 44.679 45.100 -0.597 0.000 0.843 98 G HN 0.868 nan 8.290 nan 0.000 0.578 99 Y N -1.504 118.727 120.300 -0.115 0.000 4.604 99 Y HA -0.302 4.248 4.550 -0.000 0.000 0.230 99 Y C 2.180 178.134 175.900 0.092 0.000 1.066 99 Y CA 0.585 58.679 58.100 -0.011 0.000 1.990 99 Y CB -1.679 36.770 38.460 -0.018 0.000 1.619 99 Y HN 0.746 nan 8.280 nan 0.000 0.649 100 A N -0.180 122.759 122.820 0.199 0.000 2.168 100 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 100 A C 1.375 179.026 177.584 0.112 0.000 1.152 100 A CA 0.341 52.488 52.037 0.183 0.000 0.716 100 A CB -0.129 18.923 19.000 0.087 0.000 0.794 100 A HN 0.370 nan 8.150 nan 0.000 0.465 101 R N -0.263 120.234 120.500 -0.003 0.000 2.265 101 R HA 0.291 4.631 4.340 -0.000 0.000 0.314 101 R C 0.513 176.857 176.300 0.072 0.000 1.053 101 R CA -0.065 55.962 56.100 -0.122 0.000 0.931 101 R CB 0.565 30.744 30.300 -0.203 0.000 1.024 101 R HN 0.461 nan 8.270 nan 0.000 0.457 102 Q N 0.961 120.838 119.800 0.127 0.000 2.350 102 Q HA -0.043 4.297 4.340 -0.000 0.000 0.225 102 Q C 0.135 176.200 176.000 0.109 0.000 0.878 102 Q CA 0.572 56.460 55.803 0.142 0.000 0.935 102 Q CB 0.723 29.569 28.738 0.179 0.000 1.099 102 Q HN 0.657 nan 8.270 nan 0.000 0.527 103 D N -1.365 119.098 120.400 0.105 0.000 2.379 103 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 103 D C 1.144 177.485 176.300 0.067 0.000 1.065 103 D CA -0.138 53.915 54.000 0.089 0.000 0.848 103 D CB -0.074 40.794 40.800 0.113 0.000 0.949 103 D HN 0.062 nan 8.370 nan 0.000 0.509 104 R N 0.766 121.299 120.500 0.055 0.000 2.189 104 R HA -0.149 4.191 4.340 -0.000 0.000 0.252 104 R C 0.482 176.809 176.300 0.045 0.000 1.134 104 R CA 1.218 57.345 56.100 0.044 0.000 0.954 104 R CB -0.512 29.816 30.300 0.046 0.000 0.890 104 R HN 0.229 nan 8.270 nan 0.000 0.443 105 K N -0.171 120.257 120.400 0.047 0.000 2.182 105 K HA 0.371 4.690 4.320 -0.000 0.000 0.262 105 K C -0.445 176.179 176.600 0.040 0.000 0.957 105 K CA -0.173 56.138 56.287 0.040 0.000 0.842 105 K CB 2.080 34.602 32.500 0.037 0.000 1.099 105 K HN 0.092 nan 8.250 nan 0.000 0.438 106 A N 3.633 126.475 122.820 0.036 0.000 2.579 106 A HA 0.080 4.400 4.320 -0.000 0.000 0.273 106 A C 0.364 177.964 177.584 0.027 0.000 1.363 106 A CA -0.057 52.001 52.037 0.034 0.000 0.953 106 A CB -0.180 18.839 19.000 0.033 0.000 1.034 106 A HN 0.448 nan 8.150 nan 0.000 0.536 107 R N -0.769 119.747 120.500 0.026 0.000 2.519 107 R HA 0.434 4.774 4.340 -0.000 0.000 0.244 107 R C 1.380 177.690 176.300 0.017 0.000 1.241 107 R CA -0.241 55.871 56.100 0.019 0.000 1.120 107 R CB -0.386 29.924 30.300 0.017 0.000 1.333 107 R HN 0.295 nan 8.270 nan 0.000 0.587 108 S N -0.006 115.701 115.700 0.012 0.000 2.356 108 S HA 0.094 4.564 4.470 -0.000 0.000 0.179 108 S C 0.165 174.769 174.600 0.006 0.000 0.940 108 S CA 0.027 58.232 58.200 0.009 0.000 0.955 108 S CB 0.012 63.215 63.200 0.006 0.000 0.861 108 S HN 0.388 nan 8.310 nan 0.000 0.527 109 R N 2.430 122.931 120.500 0.002 0.000 3.152 109 R HA 0.210 4.550 4.340 -0.000 0.000 0.209 109 R C -0.391 175.906 176.300 -0.005 0.000 1.649 109 R CA 0.273 56.371 56.100 -0.003 0.000 1.185 109 R CB -0.326 29.971 30.300 -0.006 0.000 1.258 109 R HN 0.453 nan 8.270 nan 0.000 0.656 110 E N 2.132 122.329 120.200 -0.004 0.000 2.232 110 E HA 0.378 4.728 4.350 -0.000 0.000 0.264 110 E C -1.852 174.736 176.600 -0.019 0.000 0.973 110 E CA -1.909 54.488 56.400 -0.005 0.000 0.849 110 E CB 1.024 30.729 29.700 0.008 0.000 1.198 110 E HN 0.250 nan 8.360 nan 0.000 0.407 111 P HA 0.405 nan 4.420 nan 0.000 0.283 111 P C -0.751 176.519 177.300 -0.049 0.000 1.278 111 P CA -0.450 62.617 63.100 -0.056 0.000 0.834 111 P CB 1.059 32.711 31.700 -0.081 0.000 1.150 112 I N 1.161 121.688 120.570 -0.073 0.000 2.620 112 I HA 0.070 4.240 4.170 -0.000 0.000 0.280 112 I C 1.174 177.246 176.117 -0.075 0.000 1.143 112 I CA -0.233 61.035 61.300 -0.053 0.000 1.163 112 I CB 0.552 38.495 38.000 -0.096 0.000 1.461 112 I HN 0.275 nan 8.210 nan 0.000 0.530 113 T N 2.015 116.527 114.554 -0.071 0.000 2.737 113 T HA -0.246 4.104 4.350 -0.000 0.000 0.269 113 T C 2.114 176.841 174.700 0.046 0.000 1.040 113 T CA 1.794 63.806 62.100 -0.146 0.000 1.142 113 T CB 0.076 68.660 68.868 -0.472 0.000 0.861 113 T HN 0.685 nan 8.240 nan 0.000 0.456 114 A N 1.373 124.332 122.820 0.232 0.000 1.972 114 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 114 A C 2.225 180.053 177.584 0.408 0.000 1.169 114 A CA 1.906 54.250 52.037 0.511 0.000 0.635 114 A CB -0.436 18.927 19.000 0.604 0.000 0.810 114 A HN 0.408 nan 8.150 nan 0.000 0.446 115 K N -0.384 119.992 120.400 -0.039 0.000 2.076 115 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 115 K C 1.729 178.188 176.600 -0.235 0.000 1.051 115 K CA 1.154 57.169 56.287 -0.452 0.000 0.949 115 K CB -0.533 31.427 32.500 -0.900 0.000 0.726 115 K HN 0.278 nan 8.250 nan 0.000 0.443 116 L N 0.458 121.594 121.223 -0.146 0.000 2.012 116 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 116 L C 2.034 178.875 176.870 -0.049 0.000 1.073 116 L CA 1.795 56.569 54.840 -0.110 0.000 0.748 116 L CB -0.885 41.112 42.059 -0.102 0.000 0.891 116 L HN 0.305 nan 8.230 nan 0.000 0.431 117 F N 0.569 120.462 119.950 -0.095 0.000 2.095 117 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 117 F C 2.315 178.065 175.800 -0.083 0.000 1.104 117 F CA 1.665 59.630 58.000 -0.059 0.000 1.232 117 F CB -0.957 38.028 39.000 -0.025 0.000 0.987 117 F HN 0.181 nan 8.300 nan 0.000 0.475 118 A N 0.579 123.199 122.820 -0.333 0.000 1.883 118 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 118 A C 2.097 179.349 177.584 -0.553 0.000 1.186 118 A CA 2.102 53.655 52.037 -0.807 0.000 0.624 118 A CB -1.094 17.220 19.000 -1.143 0.000 0.822 118 A HN 0.526 nan 8.150 nan 0.000 0.444 119 N N 0.154 118.636 118.700 -0.363 0.000 2.120 119 N HA -0.096 4.643 4.740 -0.000 0.000 0.188 119 N C 1.628 177.019 175.510 -0.198 0.000 1.024 119 N CA 1.434 54.341 53.050 -0.239 0.000 0.852 119 N CB -0.524 37.851 38.487 -0.186 0.000 1.003 119 N HN 0.531 nan 8.380 nan 0.000 0.424 120 L N -0.194 120.902 121.223 -0.211 0.000 2.056 120 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 120 L C 2.144 178.899 176.870 -0.191 0.000 1.078 120 L CA 0.594 55.337 54.840 -0.163 0.000 0.749 120 L CB -0.412 41.585 42.059 -0.104 0.000 0.901 120 L HN 0.142 nan 8.230 nan 0.000 0.433 121 L N 0.097 121.119 121.223 -0.334 0.000 2.046 121 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 121 L C 2.481 179.287 176.870 -0.108 0.000 1.077 121 L CA 1.758 56.438 54.840 -0.267 0.000 0.747 121 L CB -0.446 41.379 42.059 -0.390 0.000 0.896 121 L HN 0.207 nan 8.230 nan 0.000 0.432 122 E N -1.524 118.621 120.200 -0.091 0.000 2.077 122 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 122 E C 1.959 178.533 176.600 -0.043 0.000 0.989 122 E CA 1.695 58.078 56.400 -0.030 0.000 0.800 122 E CB -0.251 29.433 29.700 -0.026 0.000 0.746 122 E HN 0.479 nan 8.360 nan 0.000 0.452 123 T N 0.935 115.449 114.554 -0.067 0.000 2.788 123 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 123 T C 1.980 176.654 174.700 -0.042 0.000 1.044 123 T CA 1.158 63.227 62.100 -0.052 0.000 1.139 123 T CB -0.195 68.638 68.868 -0.059 0.000 0.867 123 T HN 0.252 nan 8.240 nan 0.000 0.454 124 A N 0.495 123.286 122.820 -0.049 0.000 1.933 124 A HA 0.310 4.630 4.320 -0.000 0.000 0.218 124 A C 1.995 179.561 177.584 -0.030 0.000 1.175 124 A CA 1.715 53.730 52.037 -0.036 0.000 0.628 124 A CB -0.646 18.331 19.000 -0.038 0.000 0.814 124 A HN 0.811 nan 8.150 nan 0.000 0.444 125 G N -3.123 105.660 108.800 -0.028 0.000 2.240 125 G HA2 0.331 4.291 3.960 -0.000 0.000 0.181 125 G HA3 0.331 4.291 3.960 -0.000 0.000 0.181 125 G C 0.211 175.101 174.900 -0.017 0.000 1.028 125 G CA 0.047 45.134 45.100 -0.020 0.000 0.760 125 G HN 1.357 nan 8.290 nan 0.000 0.508 126 A N 0.138 122.951 122.820 -0.012 0.000 2.498 126 A HA 0.617 4.937 4.320 -0.000 0.000 0.239 126 A C 1.468 179.053 177.584 0.003 0.000 1.068 126 A CA 1.558 53.592 52.037 -0.005 0.000 0.766 126 A CB 0.375 19.384 19.000 0.016 0.000 1.003 126 A HN 0.597 nan 8.150 nan 0.000 0.497 127 T N 1.425 115.969 114.554 -0.016 0.000 2.983 127 T HA 0.167 4.516 4.350 -0.000 0.000 0.250 127 T C 0.826 175.524 174.700 -0.004 0.000 1.037 127 T CA 1.371 63.464 62.100 -0.011 0.000 1.142 127 T CB -0.131 68.718 68.868 -0.032 0.000 0.876 127 T HN 0.942 nan 8.240 nan 0.000 0.455 128 R N -0.744 119.742 120.500 -0.022 0.000 2.741 128 R HA 0.699 5.039 4.340 -0.000 0.000 0.274 128 R C -2.349 173.920 176.300 -0.052 0.000 1.029 128 R CA -0.923 55.160 56.100 -0.028 0.000 0.880 128 R CB 1.110 31.406 30.300 -0.006 0.000 1.264 128 R HN -0.054 nan 8.270 nan 0.000 0.465 129 V N 1.174 121.032 119.914 -0.094 0.000 2.876 129 V HA 0.567 4.687 4.120 -0.000 0.000 0.312 129 V C -0.624 175.454 176.094 -0.027 0.000 1.085 129 V CA -0.800 61.440 62.300 -0.101 0.000 0.945 129 V CB 2.134 33.760 31.823 -0.329 0.000 1.017 129 V HN 0.605 nan 8.190 nan 0.000 0.428 130 I N 2.959 123.558 120.570 0.048 0.000 2.410 130 I HA 0.767 4.937 4.170 -0.000 0.000 0.286 130 I C 0.072 176.259 176.117 0.117 0.000 1.009 130 I CA -0.375 60.986 61.300 0.102 0.000 1.111 130 I CB 1.750 39.838 38.000 0.146 0.000 1.262 130 I HN 0.752 nan 8.210 nan 0.000 0.443 131 A N 6.322 129.222 122.820 0.133 0.000 2.386 131 A HA 0.931 5.251 4.320 -0.000 0.000 0.308 131 A C -1.485 176.259 177.584 0.266 0.000 1.128 131 A CA -0.559 51.584 52.037 0.177 0.000 0.789 131 A CB 1.983 21.041 19.000 0.095 0.000 1.325 131 A HN 0.595 nan 8.150 nan 0.000 0.437 132 L N 0.298 121.696 121.223 0.291 0.000 2.406 132 L HA 0.620 4.960 4.340 -0.000 0.000 0.272 132 L C -1.175 175.932 176.870 0.394 0.000 0.980 132 L CA 0.067 55.089 54.840 0.303 0.000 0.831 132 L CB 1.263 43.472 42.059 0.250 0.000 1.253 132 L HN 0.746 nan 8.230 nan 0.000 0.406 133 D N 4.084 124.703 120.400 0.364 0.000 2.904 133 D HA -0.213 4.427 4.640 -0.000 0.000 0.231 133 D C -0.318 176.254 176.300 0.454 0.000 1.185 133 D CA 1.140 55.377 54.000 0.396 0.000 0.783 133 D CB -0.670 40.266 40.800 0.227 0.000 0.961 133 D HN 0.506 nan 8.370 nan 0.000 0.409 134 L N 0.621 122.054 121.223 0.351 0.000 2.456 134 L HA 0.057 4.396 4.340 -0.000 0.000 0.272 134 L C 2.236 179.155 176.870 0.081 0.000 1.189 134 L CA -0.408 54.431 54.840 -0.003 0.000 0.846 134 L CB 0.510 42.320 42.059 -0.415 0.000 1.111 134 L HN 0.272 nan 8.230 nan 0.000 0.475 135 H N 2.417 121.479 119.070 -0.012 0.000 2.390 135 H HA -0.039 4.517 4.556 -0.000 0.000 0.298 135 H C 0.213 175.537 175.328 -0.007 0.000 1.106 135 H CA 1.308 57.373 56.048 0.030 0.000 1.297 135 H CB 0.331 30.113 29.762 0.033 0.000 1.375 135 H HN 0.629 nan 8.280 nan 0.000 0.509 136 A N -0.024 122.684 122.820 -0.186 0.000 2.381 136 A HA 0.360 4.680 4.320 -0.000 0.000 0.299 136 A C -1.946 175.507 177.584 -0.218 0.000 1.049 136 A CA -1.079 50.816 52.037 -0.236 0.000 0.715 136 A CB 1.275 20.153 19.000 -0.204 0.000 1.222 136 A HN 0.210 nan 8.150 nan 0.000 0.428 137 P HA -0.187 nan 4.420 nan 0.000 0.225 137 P C 0.686 177.860 177.300 -0.209 0.000 1.148 137 P CA 1.033 64.050 63.100 -0.140 0.000 0.779 137 P CB 0.263 31.943 31.700 -0.033 0.000 0.780 138 Q N -0.513 119.146 119.800 -0.234 0.000 2.482 138 Q HA 0.036 4.375 4.340 -0.000 0.000 0.209 138 Q C 1.967 177.652 176.000 -0.526 0.000 0.961 138 Q CA 0.420 56.063 55.803 -0.267 0.000 0.945 138 Q CB -0.991 27.644 28.738 -0.172 0.000 1.012 138 Q HN 0.354 nan 8.270 nan 0.000 0.515 139 I N 0.872 121.047 120.570 -0.657 0.000 2.614 139 I HA -0.250 3.920 4.170 -0.000 0.000 0.258 139 I C 2.269 178.144 176.117 -0.403 0.000 1.189 139 I CA 0.918 61.648 61.300 -0.950 0.000 1.462 139 I CB -0.170 37.412 38.000 -0.697 0.000 1.092 139 I HN 0.234 nan 8.210 nan 0.000 0.442 140 Q N 0.560 120.200 119.800 -0.266 0.000 2.181 140 Q HA -0.162 4.178 4.340 -0.000 0.000 0.205 140 Q C 2.293 178.343 176.000 0.082 0.000 0.980 140 Q CA 1.536 57.299 55.803 -0.066 0.000 0.862 140 Q CB -0.325 28.358 28.738 -0.093 0.000 0.905 140 Q HN 0.638 nan 8.270 nan 0.000 0.429 141 G N -0.551 108.251 108.800 0.003 0.000 2.598 141 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.215 141 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.215 141 G C 0.835 175.912 174.900 0.295 0.000 1.131 141 G CA 0.055 45.223 45.100 0.113 0.000 0.785 141 G HN 0.219 nan 8.290 nan 0.000 0.539 142 F N 0.189 120.180 119.950 0.067 0.000 2.502 142 F HA 0.332 4.859 4.527 -0.000 0.000 0.298 142 F C 0.666 176.370 175.800 -0.160 0.000 1.111 142 F CA -0.959 57.011 58.000 -0.050 0.000 1.445 142 F CB -0.565 38.375 39.000 -0.099 0.000 1.081 142 F HN -0.061 nan 8.300 nan 0.000 0.558 143 F N 0.116 120.175 119.950 0.182 0.000 2.432 143 F HA 0.278 4.805 4.527 -0.000 0.000 0.329 143 F C 1.303 177.141 175.800 0.065 0.000 1.076 143 F CA -0.704 57.355 58.000 0.098 0.000 1.018 143 F CB 0.794 39.842 39.000 0.079 0.000 1.201 143 F HN -0.229 nan 8.300 nan 0.000 0.489 144 D N 1.783 122.317 120.400 0.224 0.000 2.433 144 D HA 0.147 4.787 4.640 -0.000 0.000 0.211 144 D C 0.291 176.674 176.300 0.137 0.000 1.114 144 D CA 0.477 54.560 54.000 0.139 0.000 0.837 144 D CB 0.601 41.444 40.800 0.072 0.000 0.984 144 D HN 0.348 nan 8.370 nan 0.000 0.505 145 I N -1.516 119.170 120.570 0.192 0.000 2.793 145 I HA 0.521 4.691 4.170 -0.000 0.000 0.313 145 I C -2.606 173.566 176.117 0.091 0.000 0.998 145 I CA -2.491 58.884 61.300 0.125 0.000 1.140 145 I CB 0.799 38.874 38.000 0.125 0.000 1.327 145 I HN -0.415 nan 8.210 nan 0.000 0.491 146 P HA 0.289 nan 4.420 nan 0.000 0.268 146 P C -0.853 176.428 177.300 -0.031 0.000 1.204 146 P CA 0.169 63.285 63.100 0.027 0.000 0.768 146 P CB 0.622 32.342 31.700 0.034 0.000 0.842 147 I N 2.162 122.708 120.570 -0.040 0.000 2.534 147 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 147 I C -1.324 174.795 176.117 0.003 0.000 1.077 147 I CA -0.670 60.564 61.300 -0.110 0.000 1.051 147 I CB 1.638 39.467 38.000 -0.285 0.000 1.234 147 I HN 0.097 nan 8.210 nan 0.000 0.425 148 D N 6.609 127.041 120.400 0.053 0.000 2.303 148 D HA 0.240 4.880 4.640 -0.000 0.000 0.236 148 D C -0.947 175.468 176.300 0.191 0.000 1.068 148 D CA 0.101 54.194 54.000 0.156 0.000 0.830 148 D CB 1.226 42.132 40.800 0.177 0.000 1.109 148 D HN 0.562 nan 8.370 nan 0.000 0.496 149 H N 3.871 122.965 119.070 0.040 0.000 2.581 149 H HA 0.333 4.889 4.556 -0.000 0.000 0.308 149 H C -0.380 174.911 175.328 -0.061 0.000 1.040 149 H CA -0.705 55.318 56.048 -0.042 0.000 1.231 149 H CB 0.684 30.366 29.762 -0.134 0.000 1.396 149 H HN 0.235 nan 8.280 nan 0.000 0.467 150 L N 5.037 126.287 121.223 0.045 0.000 2.350 150 L HA 0.254 4.594 4.340 -0.000 0.000 0.275 150 L C -0.018 176.733 176.870 -0.198 0.000 1.099 150 L CA -0.725 54.120 54.840 0.008 0.000 0.808 150 L CB 1.222 43.360 42.059 0.132 0.000 1.149 150 L HN 0.554 nan 8.230 nan 0.000 0.442 151 M N 1.547 121.049 119.600 -0.164 0.000 2.238 151 M HA 0.261 4.741 4.480 -0.000 0.000 0.350 151 M C 0.920 177.187 176.300 -0.055 0.000 1.138 151 M CA -0.340 54.859 55.300 -0.168 0.000 1.040 151 M CB 1.145 33.642 32.600 -0.172 0.000 1.639 151 M HN 0.723 nan 8.290 nan 0.000 0.451 152 G N 1.879 110.650 108.800 -0.048 0.000 2.838 152 G HA2 0.149 4.109 3.960 -0.000 0.000 0.210 152 G HA3 0.149 4.109 3.960 -0.000 0.000 0.210 152 G C 1.243 176.127 174.900 -0.026 0.000 1.153 152 G CA 0.022 45.101 45.100 -0.035 0.000 0.778 152 G HN 0.520 nan 8.290 nan 0.000 0.539 153 V N 1.870 121.770 119.914 -0.023 0.000 2.380 153 V HA -0.130 3.990 4.120 -0.000 0.000 0.251 153 V C 0.369 176.470 176.094 0.013 0.000 1.063 153 V CA 2.275 64.575 62.300 -0.000 0.000 1.055 153 V CB -0.689 31.130 31.823 -0.007 0.000 0.657 153 V HN 0.277 nan 8.190 nan 0.000 0.455 154 P HA -0.123 nan 4.420 nan 0.000 0.217 154 P C 1.752 179.058 177.300 0.009 0.000 1.150 154 P CA 1.476 64.578 63.100 0.004 0.000 0.832 154 P CB -0.035 31.661 31.700 -0.007 0.000 0.787 155 I N -1.503 119.067 120.570 0.000 0.000 2.226 155 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 155 I C 2.203 178.321 176.117 0.002 0.000 1.100 155 I CA 1.339 62.634 61.300 -0.009 0.000 1.374 155 I CB -0.663 37.319 38.000 -0.030 0.000 1.057 155 I HN -0.094 nan 8.210 nan 0.000 0.413 156 L N 0.423 121.657 121.223 0.018 0.000 2.056 156 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 156 L C 2.745 179.718 176.870 0.172 0.000 1.078 156 L CA 1.510 56.387 54.840 0.063 0.000 0.749 156 L CB -1.202 40.924 42.059 0.111 0.000 0.901 156 L HN 0.288 nan 8.230 nan 0.000 0.433 157 G N -0.352 108.536 108.800 0.146 0.000 2.446 157 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 157 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 157 G C 1.456 176.419 174.900 0.105 0.000 1.168 157 G CA 0.844 46.035 45.100 0.153 0.000 0.771 157 G HN 0.448 nan 8.290 nan 0.000 0.551 158 E N -0.754 119.478 120.200 0.054 0.000 2.160 158 E HA -0.234 4.115 4.350 -0.000 0.000 0.195 158 E C 2.020 178.620 176.600 -0.000 0.000 0.991 158 E CA 1.067 57.478 56.400 0.019 0.000 0.810 158 E CB -0.278 29.427 29.700 0.009 0.000 0.742 158 E HN 0.570 nan 8.360 nan 0.000 0.466 159 Y N -0.021 120.195 120.300 -0.141 0.000 2.133 159 Y HA -0.193 4.356 4.550 -0.000 0.000 0.287 159 Y C 1.751 177.478 175.900 -0.289 0.000 1.134 159 Y CA 1.779 59.722 58.100 -0.261 0.000 1.133 159 Y CB -0.528 37.680 38.460 -0.420 0.000 0.987 159 Y HN 0.015 nan 8.280 nan 0.000 0.502 160 F N 1.047 120.908 119.950 -0.147 0.000 2.216 160 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 160 F C 2.565 178.203 175.800 -0.271 0.000 1.085 160 F CA 1.805 59.633 58.000 -0.286 0.000 1.326 160 F CB -0.773 38.136 39.000 -0.151 0.000 1.027 160 F HN 0.220 nan 8.300 nan 0.000 0.497 161 E N 0.058 120.248 120.200 -0.017 0.000 2.077 161 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 161 E C 2.475 179.010 176.600 -0.107 0.000 0.989 161 E CA 1.107 57.479 56.400 -0.047 0.000 0.800 161 E CB -0.558 29.125 29.700 -0.027 0.000 0.746 161 E HN 0.369 nan 8.360 nan 0.000 0.452 162 G N 0.346 109.042 108.800 -0.173 0.000 2.708 162 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.210 162 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.210 162 G C 1.260 176.023 174.900 -0.228 0.000 1.141 162 G CA 0.173 45.159 45.100 -0.190 0.000 0.788 162 G HN 0.154 nan 8.290 nan 0.000 0.531 163 K N -0.038 120.202 120.400 -0.266 0.000 2.393 163 K HA 0.041 4.361 4.320 -0.000 0.000 0.193 163 K C 0.297 176.820 176.600 -0.127 0.000 1.026 163 K CA -0.187 55.961 56.287 -0.231 0.000 1.064 163 K CB 0.257 32.575 32.500 -0.302 0.000 0.833 163 K HN 0.042 nan 8.250 nan 0.000 0.521 164 N N 1.584 120.222 118.700 -0.103 0.000 2.696 164 N HA -0.174 4.566 4.740 -0.000 0.000 0.256 164 N C -0.972 174.507 175.510 -0.052 0.000 1.031 164 N CA 0.745 53.756 53.050 -0.065 0.000 0.730 164 N CB -1.438 37.018 38.487 -0.051 0.000 0.894 164 N HN 0.203 nan 8.380 nan 0.000 0.544 165 L N 0.234 121.421 121.223 -0.060 0.000 2.399 165 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 165 L C 1.009 177.861 176.870 -0.030 0.000 1.114 165 L CA -0.393 54.420 54.840 -0.045 0.000 0.804 165 L CB 0.917 42.929 42.059 -0.077 0.000 1.146 165 L HN 0.117 nan 8.230 nan 0.000 0.451 166 E N 0.674 120.866 120.200 -0.013 0.000 2.212 166 E HA 0.173 4.523 4.350 -0.000 0.000 0.270 166 E C -1.098 175.498 176.600 -0.007 0.000 0.956 166 E CA -0.763 55.631 56.400 -0.010 0.000 0.825 166 E CB 1.087 30.786 29.700 -0.002 0.000 1.167 166 E HN 0.464 nan 8.360 nan 0.000 0.400 167 D N 1.793 122.187 120.400 -0.011 0.000 2.890 167 D HA -0.185 4.454 4.640 -0.000 0.000 0.226 167 D C -0.281 176.011 176.300 -0.014 0.000 1.207 167 D CA 0.919 54.912 54.000 -0.010 0.000 0.764 167 D CB -1.334 39.464 40.800 -0.003 0.000 0.948 167 D HN 0.355 nan 8.370 nan 0.000 0.404 168 I N -2.969 117.584 120.570 -0.028 0.000 2.488 168 I HA 0.653 4.823 4.170 -0.000 0.000 0.299 168 I C 0.182 176.273 176.117 -0.043 0.000 0.984 168 I CA -1.025 60.250 61.300 -0.043 0.000 1.250 168 I CB 2.114 40.069 38.000 -0.077 0.000 1.389 168 I HN -0.068 nan 8.210 nan 0.000 0.488 169 V N 6.677 126.563 119.914 -0.046 0.000 2.525 169 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 169 V C -0.417 175.642 176.094 -0.058 0.000 1.034 169 V CA -0.617 61.657 62.300 -0.042 0.000 0.863 169 V CB 1.873 33.680 31.823 -0.026 0.000 0.999 169 V HN 0.574 nan 8.190 nan 0.000 0.423 170 I N 7.557 128.091 120.570 -0.060 0.000 2.352 170 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 170 I C 0.132 176.222 176.117 -0.046 0.000 1.036 170 I CA -0.074 61.184 61.300 -0.069 0.000 1.336 170 I CB 1.203 39.163 38.000 -0.066 0.000 1.407 170 I HN 0.293 nan 8.210 nan 0.000 0.497 171 V N 5.513 125.400 119.914 -0.044 0.000 2.398 171 V HA 0.237 4.357 4.120 -0.000 0.000 0.286 171 V C 0.529 176.607 176.094 -0.026 0.000 1.026 171 V CA -0.567 61.714 62.300 -0.031 0.000 0.868 171 V CB 1.681 33.488 31.823 -0.026 0.000 0.982 171 V HN 0.832 nan 8.190 nan 0.000 0.443 172 S N 5.949 121.634 115.700 -0.025 0.000 2.439 172 S HA 0.355 4.825 4.470 -0.000 0.000 0.282 172 S C -1.462 173.115 174.600 -0.038 0.000 1.170 172 S CA -1.322 56.863 58.200 -0.025 0.000 1.054 172 S CB 1.320 64.506 63.200 -0.023 0.000 0.956 172 S HN 0.579 nan 8.310 nan 0.000 0.490 173 P HA -0.010 nan 4.420 nan 0.000 0.219 173 P C -0.426 176.824 177.300 -0.084 0.000 1.146 173 P CA 1.175 64.252 63.100 -0.037 0.000 0.808 173 P CB 0.069 31.764 31.700 -0.008 0.000 0.779 174 D N -5.247 115.086 120.400 -0.111 0.000 2.759 174 D HA 0.090 4.730 4.640 -0.000 0.000 0.321 174 D C 0.430 176.589 176.300 -0.235 0.000 1.267 174 D CA -0.714 53.138 54.000 -0.247 0.000 0.933 174 D CB -0.275 40.432 40.800 -0.155 0.000 1.431 174 D HN -0.038 nan 8.370 nan 0.000 0.504 175 H N -1.038 118.047 119.070 0.025 0.000 2.457 175 H HA 0.196 4.751 4.556 -0.000 0.000 0.294 175 H C 1.932 177.269 175.328 0.015 0.000 1.064 175 H CA 1.430 57.489 56.048 0.018 0.000 1.330 175 H CB -0.038 29.735 29.762 0.018 0.000 1.395 175 H HN 0.507 nan 8.280 nan 0.000 0.541 176 G N -0.115 108.759 108.800 0.125 0.000 2.712 176 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.212 176 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.212 176 G C 1.519 176.435 174.900 0.026 0.000 1.142 176 G CA 0.506 45.650 45.100 0.073 0.000 0.789 176 G HN 0.510 nan 8.290 nan 0.000 0.535 177 G N 0.027 108.841 108.800 0.023 0.000 3.434 177 G HA2 0.272 4.231 3.960 -0.000 0.000 0.258 177 G HA3 0.272 4.231 3.960 -0.000 0.000 0.258 177 G C 1.166 176.068 174.900 0.003 0.000 1.128 177 G CA 0.290 45.396 45.100 0.010 0.000 0.792 177 G HN 0.187 nan 8.290 nan 0.000 0.539 178 V N 0.576 120.494 119.914 0.007 0.000 2.515 178 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 178 V C 2.985 179.077 176.094 -0.003 0.000 1.058 178 V CA 2.302 64.604 62.300 0.004 0.000 1.064 178 V CB -0.692 31.141 31.823 0.016 0.000 0.675 178 V HN 0.347 nan 8.190 nan 0.000 0.461 179 T N -0.364 114.186 114.554 -0.006 0.000 2.788 179 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 179 T C 2.060 176.751 174.700 -0.016 0.000 1.044 179 T CA 1.624 63.716 62.100 -0.013 0.000 1.139 179 T CB -0.218 68.638 68.868 -0.021 0.000 0.867 179 T HN 0.379 nan 8.240 nan 0.000 0.454 180 R N 0.664 121.156 120.500 -0.014 0.000 2.090 180 R HA 0.072 4.412 4.340 -0.000 0.000 0.228 180 R C 2.546 178.841 176.300 -0.008 0.000 1.110 180 R CA 1.103 57.197 56.100 -0.010 0.000 0.973 180 R CB -0.299 30.000 30.300 -0.001 0.000 0.869 180 R HN 0.367 nan 8.270 nan 0.000 0.440 181 A N 0.944 123.759 122.820 -0.008 0.000 1.968 181 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 181 A C 2.049 179.623 177.584 -0.017 0.000 1.169 181 A CA 1.362 53.391 52.037 -0.014 0.000 0.638 181 A CB -0.381 18.610 19.000 -0.015 0.000 0.812 181 A HN 0.324 nan 8.150 nan 0.000 0.446 182 R N 0.473 120.965 120.500 -0.014 0.000 2.096 182 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 182 R C 1.811 178.102 176.300 -0.015 0.000 1.127 182 R CA 2.170 58.261 56.100 -0.014 0.000 0.968 182 R CB -0.495 29.798 30.300 -0.012 0.000 0.861 182 R HN 0.472 nan 8.270 nan 0.000 0.440 183 K N -0.180 120.211 120.400 -0.016 0.000 2.097 183 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 183 K C 1.904 178.497 176.600 -0.011 0.000 1.049 183 K CA 1.391 57.669 56.287 -0.016 0.000 0.933 183 K CB -0.256 32.231 32.500 -0.021 0.000 0.717 183 K HN 0.125 nan 8.250 nan 0.000 0.442 184 L N 0.866 122.084 121.223 -0.009 0.000 2.072 184 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 184 L C 2.140 179.000 176.870 -0.017 0.000 1.079 184 L CA 1.522 56.359 54.840 -0.005 0.000 0.752 184 L CB -0.590 41.464 42.059 -0.007 0.000 0.906 184 L HN 0.090 nan 8.230 nan 0.000 0.436 185 A N -1.004 121.801 122.820 -0.025 0.000 1.972 185 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 185 A C 1.994 179.566 177.584 -0.021 0.000 1.169 185 A CA 1.878 53.898 52.037 -0.028 0.000 0.635 185 A CB -0.678 18.306 19.000 -0.027 0.000 0.810 185 A HN 0.501 nan 8.150 nan 0.000 0.446 186 D N -0.884 119.507 120.400 -0.016 0.000 2.123 186 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 186 D C 2.132 178.425 176.300 -0.011 0.000 0.976 186 D CA 0.667 54.659 54.000 -0.013 0.000 0.831 186 D CB -0.266 40.527 40.800 -0.011 0.000 0.974 186 D HN 0.219 nan 8.370 nan 0.000 0.469 187 R N 0.307 120.802 120.500 -0.008 0.000 2.092 187 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 187 R C 1.019 177.316 176.300 -0.005 0.000 1.119 187 R CA 0.612 56.709 56.100 -0.004 0.000 0.970 187 R CB -0.144 30.160 30.300 0.007 0.000 0.864 187 R HN 0.149 nan 8.270 nan 0.000 0.440 188 L N 1.178 122.394 121.223 -0.011 0.000 2.700 188 L HA 0.179 4.519 4.340 -0.000 0.000 0.234 188 L C 0.144 176.999 176.870 -0.024 0.000 1.156 188 L CA 0.329 55.158 54.840 -0.018 0.000 0.946 188 L CB -0.335 41.707 42.059 -0.029 0.000 1.216 188 L HN 0.043 nan 8.230 nan 0.000 0.493 189 K N -0.120 120.268 120.400 -0.020 0.000 3.311 189 K HA -0.201 4.119 4.320 -0.000 0.000 0.270 189 K C 0.305 176.891 176.600 -0.023 0.000 0.927 189 K CA 0.682 56.957 56.287 -0.019 0.000 0.706 189 K CB -1.592 30.898 32.500 -0.017 0.000 1.418 189 K HN 0.339 nan 8.250 nan 0.000 0.459 190 A N 0.774 123.577 122.820 -0.027 0.000 2.380 190 A HA 0.764 5.084 4.320 -0.000 0.000 0.315 190 A C -2.282 175.286 177.584 -0.027 0.000 1.101 190 A CA -1.460 50.558 52.037 -0.031 0.000 0.771 190 A CB 1.210 20.183 19.000 -0.045 0.000 1.287 190 A HN 0.056 nan 8.150 nan 0.000 0.436 191 P HA 0.556 nan 4.420 nan 0.000 0.278 191 P C -0.653 176.633 177.300 -0.023 0.000 1.266 191 P CA -0.199 62.889 63.100 -0.020 0.000 0.807 191 P CB 0.861 32.551 31.700 -0.016 0.000 1.094 192 I N -3.095 117.464 120.570 -0.019 0.000 2.910 192 I HA 0.891 5.061 4.170 -0.000 0.000 0.310 192 I C -0.961 175.147 176.117 -0.015 0.000 1.043 192 I CA -1.400 59.888 61.300 -0.020 0.000 1.053 192 I CB 2.141 40.132 38.000 -0.016 0.000 1.242 192 I HN 0.374 nan 8.210 nan 0.000 0.452 193 A N 4.109 126.919 122.820 -0.016 0.000 2.549 193 A HA 0.835 5.155 4.320 -0.000 0.000 0.297 193 A C -1.087 176.487 177.584 -0.015 0.000 1.061 193 A CA -0.619 51.410 52.037 -0.013 0.000 0.690 193 A CB 1.723 20.714 19.000 -0.014 0.000 1.287 193 A HN 1.023 nan 8.150 nan 0.000 0.402 194 I N 0.184 120.746 120.570 -0.013 0.000 2.647 194 I HA 0.673 4.843 4.170 -0.000 0.000 0.295 194 I C -1.345 174.753 176.117 -0.032 0.000 1.078 194 I CA -1.019 60.267 61.300 -0.024 0.000 1.048 194 I CB 1.521 39.511 38.000 -0.017 0.000 1.239 194 I HN 0.433 nan 8.210 nan 0.000 0.421 195 I N 4.731 125.266 120.570 -0.058 0.000 2.337 195 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 195 I C -0.321 175.732 176.117 -0.107 0.000 1.046 195 I CA 0.287 61.550 61.300 -0.062 0.000 1.324 195 I CB 0.486 38.449 38.000 -0.063 0.000 1.409 195 I HN 0.650 nan 8.210 nan 0.000 0.494 196 D N 7.505 127.881 120.400 -0.041 0.000 2.500 196 D HA 0.069 4.709 4.640 -0.000 0.000 0.219 196 D C 0.024 176.347 176.300 0.038 0.000 1.137 196 D CA -0.216 53.795 54.000 0.018 0.000 0.946 196 D CB 0.436 41.291 40.800 0.091 0.000 1.022 196 D HN 0.259 nan 8.370 nan 0.000 0.518 197 K N 3.336 123.732 120.400 -0.007 0.000 2.227 197 K HA 0.374 4.694 4.320 -0.000 0.000 0.280 197 K C -0.283 176.385 176.600 0.113 0.000 1.041 197 K CA -0.487 55.819 56.287 0.032 0.000 0.905 197 K CB 1.029 33.528 32.500 -0.001 0.000 1.068 197 K HN 0.241 nan 8.250 nan 0.000 0.470 209 N N 1.637 120.346 118.700 0.014 0.000 2.434 209 N HA 0.711 5.450 4.740 -0.000 0.000 0.266 209 N C -1.025 174.488 175.510 0.005 0.000 1.223 209 N CA -0.206 52.851 53.050 0.011 0.000 0.972 209 N CB 1.250 39.748 38.487 0.018 0.000 1.207 209 N HN 0.473 nan 8.380 nan 0.000 0.525 210 I N 0.964 121.536 120.570 0.004 0.000 2.418 210 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 210 I C -1.005 175.114 176.117 0.004 0.000 1.008 210 I CA -0.829 60.471 61.300 -0.000 0.000 1.104 210 I CB 1.689 39.687 38.000 -0.003 0.000 1.264 210 I HN 0.115 nan 8.210 nan 0.000 0.438 211 V N 5.850 125.767 119.914 0.005 0.000 2.318 211 V HA 0.870 4.990 4.120 -0.000 0.000 0.271 211 V C 0.472 176.568 176.094 0.003 0.000 1.030 211 V CA -0.222 62.083 62.300 0.009 0.000 0.844 211 V CB 0.392 32.225 31.823 0.018 0.000 1.015 211 V HN 1.063 nan 8.190 nan 0.000 0.460 212 G N 4.087 112.888 108.800 0.002 0.000 2.340 212 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.527 212 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.527 212 G C -1.282 173.616 174.900 -0.003 0.000 1.381 212 G CA -0.914 44.185 45.100 -0.001 0.000 1.001 212 G HN 0.725 nan 8.290 nan 0.000 0.626 213 N N -0.130 118.567 118.700 -0.004 0.000 2.426 213 N HA 0.530 5.270 4.740 -0.000 0.000 0.257 213 N C 1.258 176.765 175.510 -0.006 0.000 1.002 213 N CA -0.333 52.715 53.050 -0.004 0.000 0.942 213 N CB 0.757 39.242 38.487 -0.003 0.000 1.112 213 N HN 0.932 nan 8.380 nan 0.000 0.499 214 I N -1.166 119.401 120.570 -0.005 0.000 4.082 214 I HA 0.405 4.575 4.170 -0.000 0.000 0.337 214 I C 0.154 176.268 176.117 -0.004 0.000 1.352 214 I CA -0.359 60.937 61.300 -0.006 0.000 1.097 214 I CB 0.116 38.112 38.000 -0.007 0.000 1.048 214 I HN 0.229 nan 8.210 nan 0.000 0.393 215 E N 3.097 123.296 120.200 -0.003 0.000 2.585 215 E HA 0.021 4.371 4.350 -0.000 0.000 0.252 215 E C 1.174 177.773 176.600 -0.001 0.000 0.981 215 E CA 1.340 57.739 56.400 -0.002 0.000 0.943 215 E CB 0.570 30.269 29.700 -0.001 0.000 0.923 215 E HN 0.624 nan 8.360 nan 0.000 0.486 216 G N 3.914 112.714 108.800 0.001 0.000 2.258 216 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.274 216 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.274 216 G C 0.174 175.077 174.900 0.005 0.000 1.021 216 G CA 1.011 46.112 45.100 0.002 0.000 0.798 216 G HN 0.438 nan 8.290 nan 0.000 0.507 217 K N -0.679 119.723 120.400 0.004 0.000 2.238 217 K HA 0.584 4.904 4.320 -0.000 0.000 0.239 217 K C -0.161 176.449 176.600 0.016 0.000 0.987 217 K CA -0.672 55.619 56.287 0.006 0.000 0.857 217 K CB 1.303 33.802 32.500 -0.002 0.000 1.154 217 K HN 0.024 nan 8.250 nan 0.000 0.439 218 T N 1.531 116.100 114.554 0.025 0.000 2.728 218 T HA 0.320 4.670 4.350 -0.000 0.000 0.296 218 T C -0.405 174.315 174.700 0.033 0.000 0.940 218 T CA -0.487 61.649 62.100 0.060 0.000 1.013 218 T CB 0.787 69.711 68.868 0.094 0.000 0.912 218 T HN 0.585 nan 8.240 nan 0.000 0.484 219 A N 4.355 127.199 122.820 0.039 0.000 2.306 219 A HA 0.753 5.073 4.320 -0.000 0.000 0.314 219 A C -0.139 177.450 177.584 0.009 0.000 1.164 219 A CA -0.726 51.313 52.037 0.004 0.000 0.822 219 A CB 0.309 19.308 19.000 -0.002 0.000 1.130 219 A HN 0.880 nan 8.150 nan 0.000 0.496 220 I N 3.102 123.629 120.570 -0.072 0.000 2.411 220 I HA 0.229 4.399 4.170 -0.000 0.000 0.284 220 I C -0.845 175.217 176.117 -0.092 0.000 1.012 220 I CA -0.244 60.967 61.300 -0.148 0.000 1.119 220 I CB 1.392 39.123 38.000 -0.449 0.000 1.261 220 I HN 0.490 nan 8.210 nan 0.000 0.448 221 L N 7.105 128.311 121.223 -0.028 0.000 2.290 221 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 221 L C -0.253 176.624 176.870 0.011 0.000 1.078 221 L CA -0.109 54.727 54.840 -0.005 0.000 0.815 221 L CB 1.387 43.456 42.059 0.017 0.000 1.162 221 L HN 0.545 nan 8.230 nan 0.000 0.435 222 I N 2.821 123.395 120.570 0.007 0.000 2.545 222 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 222 I C -1.452 174.687 176.117 0.035 0.000 1.040 222 I CA -0.205 61.113 61.300 0.030 0.000 1.068 222 I CB 1.919 39.930 38.000 0.019 0.000 1.251 222 I HN 0.542 nan 8.210 nan 0.000 0.424 223 D N 3.894 124.325 120.400 0.052 0.000 2.579 223 D HA 0.212 4.852 4.640 -0.000 0.000 0.257 223 D C -0.138 176.211 176.300 0.083 0.000 1.176 223 D CA -0.222 53.818 54.000 0.067 0.000 0.914 223 D CB 2.062 42.905 40.800 0.072 0.000 1.431 223 D HN 0.654 nan 8.370 nan 0.000 0.454 224 D N 0.133 120.611 120.400 0.129 0.000 2.162 224 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 224 D C 0.705 177.133 176.300 0.213 0.000 0.964 224 D CA 0.830 54.931 54.000 0.169 0.000 0.847 224 D CB 0.647 41.603 40.800 0.260 0.000 0.988 224 D HN 0.340 nan 8.370 nan 0.000 0.480 225 I N 0.291 120.989 120.570 0.214 0.000 2.608 225 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 225 I C -0.662 175.516 176.117 0.102 0.000 1.049 225 I CA -0.922 60.491 61.300 0.188 0.000 1.063 225 I CB 2.968 41.087 38.000 0.199 0.000 1.248 225 I HN -0.203 nan 8.210 nan 0.000 0.424 226 I N 4.926 125.534 120.570 0.063 0.000 2.382 226 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 226 I C -0.007 176.119 176.117 0.015 0.000 1.007 226 I CA -0.078 61.246 61.300 0.041 0.000 1.142 226 I CB 1.586 39.611 38.000 0.041 0.000 1.289 226 I HN 0.629 nan 8.210 nan 0.000 0.453 227 D N 2.753 123.160 120.400 0.013 0.000 2.733 227 D HA -0.052 4.588 4.640 -0.000 0.000 0.262 227 D C 1.857 178.154 176.300 -0.006 0.000 1.497 227 D CA 1.366 55.363 54.000 -0.005 0.000 1.101 227 D CB 0.243 41.043 40.800 0.001 0.000 1.014 227 D HN 0.475 nan 8.370 nan 0.000 0.319 228 T N -1.905 112.649 114.554 -0.001 0.000 3.067 228 T HA 0.381 4.731 4.350 -0.000 0.000 0.261 228 T C 1.383 176.084 174.700 0.001 0.000 1.110 228 T CA 1.331 63.429 62.100 -0.002 0.000 1.113 228 T CB 0.005 68.874 68.868 0.001 0.000 0.917 228 T HN 0.574 nan 8.240 nan 0.000 0.499 229 A N -0.001 122.823 122.820 0.007 0.000 3.201 229 A HA -0.117 4.203 4.320 -0.000 0.000 0.260 229 A C 1.883 179.473 177.584 0.010 0.000 1.222 229 A CA 1.453 53.497 52.037 0.011 0.000 1.124 229 A CB -2.500 16.505 19.000 0.008 0.000 1.155 229 A HN 0.974 nan 8.150 nan 0.000 0.924 230 G N -1.210 107.595 108.800 0.009 0.000 2.421 230 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.216 230 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.216 230 G C 1.403 176.308 174.900 0.009 0.000 1.171 230 G CA 2.195 47.300 45.100 0.008 0.000 0.775 230 G HN 0.781 nan 8.290 nan 0.000 0.543 231 T N 0.910 115.471 114.554 0.012 0.000 2.708 231 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 231 T C 2.312 177.017 174.700 0.007 0.000 1.037 231 T CA 1.168 63.274 62.100 0.010 0.000 1.146 231 T CB -0.139 68.738 68.868 0.014 0.000 0.865 231 T HN 0.169 nan 8.240 nan 0.000 0.435 232 I N 1.512 122.091 120.570 0.014 0.000 2.252 232 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 232 I C 2.708 178.831 176.117 0.011 0.000 1.102 232 I CA 1.567 62.876 61.300 0.016 0.000 1.385 232 I CB -0.435 37.582 38.000 0.028 0.000 1.064 232 I HN 0.383 nan 8.210 nan 0.000 0.414 233 T N -1.524 113.036 114.554 0.010 0.000 2.777 233 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 233 T C 1.887 176.587 174.700 0.001 0.000 1.040 233 T CA 1.019 63.123 62.100 0.006 0.000 1.141 233 T CB -0.667 68.204 68.868 0.005 0.000 0.868 233 T HN 0.168 nan 8.240 nan 0.000 0.444 234 L N 1.763 122.987 121.223 0.001 0.000 2.083 234 L HA 0.274 4.613 4.340 -0.000 0.000 0.209 234 L C 3.030 179.898 176.870 -0.004 0.000 1.083 234 L CA 1.383 56.222 54.840 -0.001 0.000 0.752 234 L CB -1.465 40.594 42.059 0.001 0.000 0.899 234 L HN 0.465 nan 8.230 nan 0.000 0.433 235 A N -1.188 121.630 122.820 -0.004 0.000 1.968 235 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 235 A C 2.443 180.022 177.584 -0.007 0.000 1.169 235 A CA 1.365 53.397 52.037 -0.009 0.000 0.638 235 A CB -0.592 18.401 19.000 -0.011 0.000 0.812 235 A HN 0.370 nan 8.150 nan 0.000 0.446 236 A N 0.351 123.168 122.820 -0.004 0.000 1.897 236 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 236 A C 1.893 179.471 177.584 -0.011 0.000 1.181 236 A CA 1.636 53.668 52.037 -0.008 0.000 0.620 236 A CB -0.514 18.482 19.000 -0.007 0.000 0.821 236 A HN 0.501 nan 8.150 nan 0.000 0.443 237 N N 0.755 119.450 118.700 -0.008 0.000 2.084 237 N HA -0.077 4.663 4.740 -0.000 0.000 0.190 237 N C 1.798 177.304 175.510 -0.008 0.000 1.030 237 N CA 1.667 54.712 53.050 -0.008 0.000 0.849 237 N CB -0.595 37.889 38.487 -0.006 0.000 1.012 237 N HN 0.436 nan 8.380 nan 0.000 0.423 238 A N 0.715 123.531 122.820 -0.006 0.000 2.019 238 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 238 A C 2.295 179.875 177.584 -0.007 0.000 1.164 238 A CA 0.736 52.770 52.037 -0.005 0.000 0.644 238 A CB -0.573 18.424 19.000 -0.005 0.000 0.805 238 A HN 0.206 nan 8.150 nan 0.000 0.449 239 L N -0.973 120.245 121.223 -0.009 0.000 1.988 239 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 239 L C 2.587 179.451 176.870 -0.009 0.000 1.071 239 L CA 1.256 56.091 54.840 -0.009 0.000 0.744 239 L CB -0.580 41.472 42.059 -0.010 0.000 0.893 239 L HN 0.248 nan 8.230 nan 0.000 0.433 240 V N 0.651 120.558 119.914 -0.011 0.000 2.255 240 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 240 V C 2.309 178.398 176.094 -0.008 0.000 1.051 240 V CA 2.203 64.496 62.300 -0.012 0.000 1.018 240 V CB -0.703 31.110 31.823 -0.016 0.000 0.641 240 V HN 0.660 nan 8.190 nan 0.000 0.445 241 E N -0.090 120.106 120.200 -0.007 0.000 2.533 241 E HA -0.171 4.179 4.350 -0.000 0.000 0.201 241 E C 1.186 177.784 176.600 -0.004 0.000 1.097 241 E CA 0.935 57.332 56.400 -0.005 0.000 0.887 241 E CB -0.328 29.370 29.700 -0.004 0.000 0.855 241 E HN 0.645 nan 8.360 nan 0.000 0.540 242 N N -0.139 118.558 118.700 -0.004 0.000 2.204 242 N HA 0.096 4.836 4.740 -0.000 0.000 0.219 242 N C 0.426 175.934 175.510 -0.003 0.000 1.151 242 N CA 0.550 53.598 53.050 -0.003 0.000 0.867 242 N CB 1.451 39.936 38.487 -0.003 0.000 1.043 242 N HN 0.401 nan 8.380 nan 0.000 0.516 243 G N 0.730 109.528 108.800 -0.003 0.000 2.179 243 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 243 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 243 G C 0.268 175.167 174.900 -0.002 0.000 0.990 243 G CA -0.008 45.090 45.100 -0.003 0.000 0.646 243 G HN 0.477 nan 8.290 nan 0.000 0.517 244 A N 0.442 123.260 122.820 -0.004 0.000 2.511 244 A HA 0.576 4.896 4.320 -0.000 0.000 0.242 244 A C 1.390 178.973 177.584 -0.001 0.000 1.069 244 A CA 1.458 53.493 52.037 -0.002 0.000 0.763 244 A CB 0.410 19.407 19.000 -0.005 0.000 1.001 244 A HN 0.698 nan 8.150 nan 0.000 0.498 245 K N 1.101 121.504 120.400 0.004 0.000 2.103 245 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 245 K C 0.314 176.915 176.600 0.002 0.000 1.052 245 K CA 1.562 57.852 56.287 0.006 0.000 0.945 245 K CB 0.040 32.549 32.500 0.014 0.000 0.722 245 K HN 0.827 nan 8.250 nan 0.000 0.443 246 E N -0.628 119.575 120.200 0.007 0.000 2.412 246 E HA 0.298 4.648 4.350 -0.000 0.000 0.279 246 E C -1.924 174.663 176.600 -0.023 0.000 0.984 246 E CA -0.888 55.501 56.400 -0.019 0.000 0.788 246 E CB 2.868 32.575 29.700 0.012 0.000 1.277 246 E HN -0.138 nan 8.360 nan 0.000 0.455 247 V N 2.403 122.253 119.914 -0.107 0.000 2.525 247 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 247 V C -1.408 174.571 176.094 -0.191 0.000 1.034 247 V CA -0.738 61.513 62.300 -0.081 0.000 0.863 247 V CB 0.771 32.562 31.823 -0.054 0.000 0.999 247 V HN 0.553 nan 8.190 nan 0.000 0.423 248 Y N 2.270 122.571 120.300 0.002 0.000 2.496 248 Y HA 0.842 5.392 4.550 -0.000 0.000 0.331 248 Y C 0.449 176.372 175.900 0.039 0.000 1.140 248 Y CA -0.566 57.574 58.100 0.066 0.000 1.166 248 Y CB 2.124 40.644 38.460 0.099 0.000 1.249 248 Y HN 0.726 nan 8.280 nan 0.000 0.479 249 A N 1.103 124.081 122.820 0.263 0.000 2.475 249 A HA 0.858 5.178 4.320 -0.000 0.000 0.301 249 A C -1.119 176.612 177.584 0.245 0.000 1.059 249 A CA -0.578 51.566 52.037 0.177 0.000 0.710 249 A CB 0.652 19.718 19.000 0.111 0.000 1.288 249 A HN 1.062 nan 8.150 nan 0.000 0.408 250 C N -0.271 119.143 119.300 0.191 0.000 3.288 250 C HA 0.954 5.414 4.460 -0.000 0.000 0.318 250 C C -0.377 174.678 174.990 0.107 0.000 1.356 250 C CA -0.496 58.635 59.018 0.189 0.000 1.359 250 C CB 0.536 28.481 27.740 0.341 0.000 1.688 250 C HN 2.216 nan 8.230 nan 0.000 0.467 251 C N -0.076 119.262 119.300 0.064 0.000 3.306 251 C HA 0.784 5.244 4.460 -0.000 0.000 0.335 251 C C 0.985 175.950 174.990 -0.042 0.000 1.382 251 C CA 0.370 59.404 59.018 0.027 0.000 1.254 251 C CB 0.762 28.528 27.740 0.043 0.000 1.555 251 C HN 1.032 nan 8.230 nan 0.000 0.463 252 T N -0.163 114.314 114.554 -0.129 0.000 2.814 252 T HA 0.124 4.474 4.350 -0.000 0.000 0.254 252 T C 0.424 174.913 174.700 -0.352 0.000 1.037 252 T CA 1.344 63.260 62.100 -0.308 0.000 1.143 252 T CB -0.344 68.214 68.868 -0.516 0.000 0.866 252 T HN 0.778 nan 8.240 nan 0.000 0.431 253 H N 2.308 121.401 119.070 0.038 0.000 2.597 253 H HA 0.268 4.824 4.556 -0.000 0.000 0.303 253 H C -2.608 172.655 175.328 -0.109 0.000 1.057 253 H CA -2.681 53.334 56.048 -0.056 0.000 1.261 253 H CB 0.712 30.419 29.762 -0.092 0.000 1.397 253 H HN 0.194 nan 8.280 nan 0.000 0.461 254 P HA 0.054 nan 4.420 nan 0.000 0.241 254 P C 0.917 178.160 177.300 -0.095 0.000 1.780 254 P CA -0.181 62.907 63.100 -0.021 0.000 1.111 254 P CB 0.674 32.389 31.700 0.026 0.000 1.852 255 V N 3.789 123.623 119.914 -0.132 0.000 2.379 255 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 255 V C 1.587 177.627 176.094 -0.089 0.000 1.044 255 V CA 0.809 63.008 62.300 -0.169 0.000 1.036 255 V CB -1.071 30.661 31.823 -0.151 0.000 0.664 255 V HN 0.453 nan 8.190 nan 0.000 0.453 256 L N 1.694 122.884 121.223 -0.055 0.000 3.965 256 L HA -0.190 4.150 4.340 -0.000 0.000 0.499 256 L C 0.521 177.366 176.870 -0.041 0.000 1.194 256 L CA 0.268 55.084 54.840 -0.040 0.000 0.707 256 L CB -1.781 40.251 42.059 -0.044 0.000 1.414 256 L HN 0.565 nan 8.230 nan 0.000 0.802 257 S N -0.713 114.966 115.700 -0.034 0.000 2.687 257 S HA 0.866 5.335 4.470 -0.000 0.000 0.283 257 S C 1.060 175.646 174.600 -0.022 0.000 1.170 257 S CA 0.028 58.210 58.200 -0.029 0.000 1.008 257 S CB 2.338 65.522 63.200 -0.027 0.000 1.026 257 S HN 1.202 nan 8.310 nan 0.000 0.541 258 G N 1.859 110.647 108.800 -0.020 0.000 2.611 258 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.301 258 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.301 258 G C -1.440 173.449 174.900 -0.018 0.000 1.233 258 G CA 0.120 45.211 45.100 -0.016 0.000 0.993 258 G HN 0.849 nan 8.290 nan 0.000 0.553 259 P HA 0.282 nan 4.420 nan 0.000 0.253 259 P C 1.680 178.970 177.300 -0.016 0.000 1.260 259 P CA 1.484 64.575 63.100 -0.015 0.000 0.800 259 P CB -0.178 31.516 31.700 -0.010 0.000 1.162 260 A N 1.053 123.863 122.820 -0.017 0.000 1.906 260 A HA -0.254 4.066 4.320 -0.000 0.000 0.222 260 A C 2.333 179.905 177.584 -0.020 0.000 1.282 260 A CA 2.766 54.793 52.037 -0.016 0.000 0.675 260 A CB -1.682 17.306 19.000 -0.020 0.000 0.838 260 A HN 0.117 nan 8.150 nan 0.000 0.469 261 V N -0.316 119.578 119.914 -0.033 0.000 2.255 261 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 261 V C 2.545 178.620 176.094 -0.032 0.000 1.051 261 V CA 2.584 64.858 62.300 -0.043 0.000 1.018 261 V CB -1.046 30.738 31.823 -0.064 0.000 0.641 261 V HN 0.622 nan 8.190 nan 0.000 0.445 262 E N 0.004 120.187 120.200 -0.027 0.000 2.085 262 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 262 E C 2.338 178.929 176.600 -0.014 0.000 0.994 262 E CA 1.172 57.560 56.400 -0.020 0.000 0.801 262 E CB -0.378 29.311 29.700 -0.018 0.000 0.743 262 E HN 0.479 nan 8.360 nan 0.000 0.453 263 R N -0.056 120.437 120.500 -0.011 0.000 2.081 263 R HA -0.054 4.285 4.340 -0.000 0.000 0.235 263 R C 2.352 178.650 176.300 -0.003 0.000 1.131 263 R CA 1.290 57.386 56.100 -0.006 0.000 0.960 263 R CB -0.343 29.955 30.300 -0.004 0.000 0.856 263 R HN 0.226 nan 8.270 nan 0.000 0.436 264 I N 0.903 121.471 120.570 -0.003 0.000 2.233 264 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 264 I C 1.681 177.800 176.117 0.003 0.000 1.093 264 I CA 0.964 62.268 61.300 0.006 0.000 1.380 264 I CB -0.370 37.639 38.000 0.014 0.000 1.067 264 I HN 0.144 nan 8.210 nan 0.000 0.413 265 N N 1.238 119.935 118.700 -0.005 0.000 2.205 265 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 265 N C 1.186 176.692 175.510 -0.006 0.000 1.015 265 N CA 1.183 54.230 53.050 -0.006 0.000 0.862 265 N CB -0.489 37.989 38.487 -0.016 0.000 0.986 265 N HN 0.375 nan 8.380 nan 0.000 0.429 266 N N 0.167 118.863 118.700 -0.007 0.000 2.322 266 N HA 0.016 4.756 4.740 -0.000 0.000 0.194 266 N C 0.258 175.764 175.510 -0.007 0.000 1.126 266 N CA -0.011 53.035 53.050 -0.007 0.000 0.845 266 N CB 0.336 38.819 38.487 -0.007 0.000 0.976 266 N HN 0.250 nan 8.380 nan 0.000 0.475 267 S N -0.822 114.874 115.700 -0.006 0.000 2.719 267 S HA 0.264 4.734 4.470 -0.000 0.000 0.285 267 S C 1.321 175.912 174.600 -0.014 0.000 1.137 267 S CA -0.401 57.795 58.200 -0.008 0.000 1.012 267 S CB 0.839 64.037 63.200 -0.004 0.000 1.134 267 S HN 0.189 nan 8.310 nan 0.000 0.544 268 T N -1.574 112.969 114.554 -0.019 0.000 3.129 268 T HA 0.312 4.662 4.350 -0.000 0.000 0.251 268 T C 0.568 175.236 174.700 -0.052 0.000 1.117 268 T CA -0.219 61.862 62.100 -0.032 0.000 1.034 268 T CB -0.876 67.973 68.868 -0.031 0.000 0.968 268 T HN 0.517 nan 8.240 nan 0.000 0.526 269 I N 2.643 123.189 120.570 -0.041 0.000 2.662 269 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 269 I C 1.774 177.837 176.117 -0.090 0.000 1.161 269 I CA -0.096 61.170 61.300 -0.056 0.000 1.415 269 I CB 0.825 38.823 38.000 -0.004 0.000 1.385 269 I HN 0.147 nan 8.210 nan 0.000 0.552 270 K N 5.441 125.714 120.400 -0.211 0.000 2.057 270 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 270 K C 0.539 177.058 176.600 -0.135 0.000 1.050 270 K CA 1.340 57.476 56.287 -0.252 0.000 0.935 270 K CB 0.282 32.455 32.500 -0.544 0.000 0.715 270 K HN 0.689 nan 8.250 nan 0.000 0.439 271 E N 0.231 120.373 120.200 -0.097 0.000 2.321 271 E HA 0.155 4.505 4.350 -0.000 0.000 0.281 271 E C -2.063 174.654 176.600 0.195 0.000 0.910 271 E CA -0.620 55.849 56.400 0.116 0.000 0.770 271 E CB 1.274 31.136 29.700 0.270 0.000 1.225 271 E HN 0.084 nan 8.360 nan 0.000 0.417 272 L N 4.835 126.160 121.223 0.169 0.000 2.275 272 L HA 0.522 4.861 4.340 -0.000 0.000 0.288 272 L C -1.582 175.341 176.870 0.088 0.000 1.046 272 L CA -0.387 54.556 54.840 0.172 0.000 0.805 272 L CB 1.505 43.675 42.059 0.185 0.000 1.193 272 L HN 0.337 nan 8.230 nan 0.000 0.426 273 V N 6.195 126.148 119.914 0.064 0.000 2.448 273 V HA 0.746 4.865 4.120 -0.000 0.000 0.295 273 V C -0.169 175.868 176.094 -0.095 0.000 1.025 273 V CA -0.201 62.011 62.300 -0.148 0.000 0.859 273 V CB 1.617 33.293 31.823 -0.244 0.000 0.988 273 V HN 0.762 nan 8.190 nan 0.000 0.431 274 V N 1.677 121.487 119.914 -0.174 0.000 3.156 274 V HA 0.933 5.053 4.120 -0.000 0.000 0.310 274 V C -0.137 175.878 176.094 -0.131 0.000 1.234 274 V CA -0.263 61.988 62.300 -0.081 0.000 1.065 274 V CB 2.069 33.919 31.823 0.045 0.000 1.088 274 V HN 0.876 nan 8.190 nan 0.000 0.451 275 T N -0.777 113.728 114.554 -0.082 0.000 2.889 275 T HA 0.464 4.814 4.350 -0.000 0.000 0.278 275 T C 0.289 174.978 174.700 -0.019 0.000 0.995 275 T CA -0.010 62.044 62.100 -0.076 0.000 0.966 275 T CB 1.368 70.193 68.868 -0.072 0.000 1.237 275 T HN 1.214 nan 8.240 nan 0.000 0.591 276 N N -0.154 118.542 118.700 -0.006 0.000 2.320 276 N HA 0.068 4.808 4.740 -0.000 0.000 0.237 276 N C 1.256 176.792 175.510 0.043 0.000 1.129 276 N CA 0.122 53.185 53.050 0.023 0.000 0.854 276 N CB -0.278 38.218 38.487 0.015 0.000 1.083 276 N HN 0.634 nan 8.380 nan 0.000 0.504 277 S N -0.493 115.250 115.700 0.072 0.000 2.447 277 S HA 0.076 4.546 4.470 -0.000 0.000 0.233 277 S C 0.729 175.400 174.600 0.119 0.000 1.006 277 S CA 0.187 58.474 58.200 0.145 0.000 0.957 277 S CB -0.180 63.197 63.200 0.295 0.000 0.773 277 S HN 0.343 nan 8.310 nan 0.000 0.507 278 I N 1.173 121.774 120.570 0.052 0.000 2.545 278 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 278 I C -0.328 175.784 176.117 -0.008 0.000 1.040 278 I CA -0.935 60.355 61.300 -0.015 0.000 1.068 278 I CB 2.275 40.192 38.000 -0.138 0.000 1.251 278 I HN 0.021 nan 8.210 nan 0.000 0.424 279 K N 5.562 125.954 120.400 -0.013 0.000 2.412 279 K HA 0.232 4.552 4.320 -0.000 0.000 0.281 279 K C -0.776 175.816 176.600 -0.014 0.000 1.027 279 K CA -0.470 55.814 56.287 -0.006 0.000 0.989 279 K CB 0.653 33.149 32.500 -0.007 0.000 0.935 279 K HN 0.329 nan 8.250 nan 0.000 0.475 280 L N 6.241 127.459 121.223 -0.009 0.000 2.436 280 L HA 0.275 4.615 4.340 -0.000 0.000 0.265 280 L C -1.874 174.970 176.870 -0.043 0.000 1.168 280 L CA -2.075 52.747 54.840 -0.031 0.000 0.815 280 L CB 0.289 42.328 42.059 -0.034 0.000 1.109 280 L HN 0.724 nan 8.230 nan 0.000 0.462 281 P HA 0.108 nan 4.420 nan 0.000 0.276 281 P C -0.086 177.176 177.300 -0.064 0.000 1.243 281 P CA -0.322 62.745 63.100 -0.055 0.000 0.768 281 P CB 0.534 32.198 31.700 -0.061 0.000 0.856 282 E N 3.288 123.462 120.200 -0.044 0.000 2.152 282 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 282 E C 0.979 177.550 176.600 -0.048 0.000 0.983 282 E CA 1.078 57.452 56.400 -0.043 0.000 0.818 282 E CB -0.293 29.392 29.700 -0.026 0.000 0.758 282 E HN 0.531 nan 8.360 nan 0.000 0.467 283 E N 1.799 121.973 120.200 -0.043 0.000 2.035 283 E HA -0.189 4.160 4.350 -0.000 0.000 0.204 283 E C 0.397 176.966 176.600 -0.052 0.000 1.025 283 E CA 1.601 57.976 56.400 -0.041 0.000 0.835 283 E CB -0.226 29.452 29.700 -0.036 0.000 0.764 283 E HN 0.308 nan 8.360 nan 0.000 0.457 284 K N 0.964 121.324 120.400 -0.066 0.000 2.207 284 K HA 0.474 4.793 4.320 -0.000 0.000 0.255 284 K C -0.825 175.704 176.600 -0.118 0.000 0.941 284 K CA -0.736 55.504 56.287 -0.077 0.000 0.825 284 K CB 2.261 34.721 32.500 -0.066 0.000 1.119 284 K HN -0.193 nan 8.250 nan 0.000 0.430 285 K N 2.532 122.862 120.400 -0.117 0.000 2.159 285 K HA 0.328 4.648 4.320 -0.000 0.000 0.266 285 K C -0.916 175.583 176.600 -0.168 0.000 0.975 285 K CA -0.664 55.525 56.287 -0.163 0.000 0.865 285 K CB 0.758 33.191 32.500 -0.112 0.000 1.087 285 K HN 0.502 nan 8.250 nan 0.000 0.446 286 I N 3.566 123.973 120.570 -0.272 0.000 2.428 286 I HA 0.055 4.224 4.170 -0.000 0.000 0.289 286 I C 1.036 177.100 176.117 -0.087 0.000 1.019 286 I CA 0.216 61.399 61.300 -0.194 0.000 1.351 286 I CB 1.605 39.426 38.000 -0.298 0.000 1.412 286 I HN 0.771 nan 8.210 nan 0.000 0.513 287 E N 3.832 124.025 120.200 -0.010 0.000 2.051 287 E HA 0.002 4.352 4.350 -0.000 0.000 0.189 287 E C 0.328 176.981 176.600 0.089 0.000 0.979 287 E CA 0.941 57.358 56.400 0.029 0.000 0.803 287 E CB 0.175 29.884 29.700 0.015 0.000 0.761 287 E HN 0.350 nan 8.360 nan 0.000 0.451 288 R N 0.552 121.115 120.500 0.106 0.000 2.369 288 R HA 0.320 4.660 4.340 -0.000 0.000 0.310 288 R C -1.290 175.143 176.300 0.220 0.000 1.141 288 R CA -0.228 55.949 56.100 0.128 0.000 1.116 288 R CB 0.240 30.584 30.300 0.073 0.000 1.135 288 R HN 0.004 nan 8.270 nan 0.000 0.529 289 F N 1.184 121.143 119.950 0.015 0.000 2.619 289 F HA 0.604 5.131 4.527 -0.000 0.000 0.308 289 F C -1.642 174.143 175.800 -0.025 0.000 1.097 289 F CA -1.051 56.948 58.000 -0.001 0.000 0.953 289 F CB 1.713 40.706 39.000 -0.012 0.000 1.287 289 F HN 0.017 nan 8.300 nan 0.000 0.446 290 K N 3.904 123.780 120.400 -0.873 0.000 2.482 290 K HA 0.381 4.701 4.320 -0.000 0.000 0.251 290 K C -1.933 173.992 176.600 -1.124 0.000 0.936 290 K CA -0.447 55.301 56.287 -0.900 0.000 0.791 290 K CB 1.931 34.076 32.500 -0.592 0.000 1.213 290 K HN 0.820 nan 8.250 nan 0.000 0.428 291 Q N 5.366 124.601 119.800 -0.941 0.000 2.341 291 Q HA 0.438 4.778 4.340 -0.000 0.000 0.268 291 Q C -1.075 174.707 176.000 -0.364 0.000 1.013 291 Q CA -0.694 54.764 55.803 -0.574 0.000 0.798 291 Q CB 0.950 29.499 28.738 -0.315 0.000 1.253 291 Q HN 0.649 nan 8.270 nan 0.000 0.457 292 L N 1.774 122.805 121.223 -0.319 0.000 2.357 292 L HA 0.484 4.823 4.340 -0.000 0.000 0.273 292 L C 0.150 176.938 176.870 -0.136 0.000 1.080 292 L CA -0.653 54.044 54.840 -0.238 0.000 0.803 292 L CB 1.819 43.721 42.059 -0.262 0.000 1.174 292 L HN 0.537 nan 8.230 nan 0.000 0.443 293 S N 0.261 115.905 115.700 -0.094 0.000 2.508 293 S HA 0.337 4.807 4.470 -0.000 0.000 0.284 293 S C 0.531 175.110 174.600 -0.035 0.000 1.192 293 S CA -0.809 57.359 58.200 -0.053 0.000 1.070 293 S CB 1.513 64.689 63.200 -0.040 0.000 1.004 293 S HN 0.440 nan 8.310 nan 0.000 0.493 294 V N 3.449 123.354 119.914 -0.014 0.000 3.621 294 V HA 0.387 4.507 4.120 -0.000 0.000 0.285 294 V C 1.792 177.893 176.094 0.011 0.000 1.346 294 V CA 0.780 63.082 62.300 0.004 0.000 1.104 294 V CB -0.655 31.183 31.823 0.024 0.000 0.913 294 V HN 0.811 nan 8.190 nan 0.000 0.432 295 G N 1.763 110.564 108.800 0.001 0.000 2.459 295 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 295 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 295 G C -0.101 174.794 174.900 -0.007 0.000 1.183 295 G CA 1.509 46.607 45.100 -0.003 0.000 0.776 295 G HN 0.595 nan 8.290 nan 0.000 0.552 296 P HA -0.043 nan 4.420 nan 0.000 0.217 296 P C 2.007 179.310 177.300 0.006 0.000 1.150 296 P CA 0.484 63.581 63.100 -0.005 0.000 0.832 296 P CB -0.075 31.623 31.700 -0.004 0.000 0.787 297 L N -1.015 120.217 121.223 0.015 0.000 2.046 297 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 297 L C 2.071 178.965 176.870 0.039 0.000 1.077 297 L CA 1.855 56.714 54.840 0.032 0.000 0.747 297 L CB -1.271 40.808 42.059 0.034 0.000 0.896 297 L HN -0.120 nan 8.230 nan 0.000 0.432 298 L N -0.814 120.428 121.223 0.032 0.000 2.109 298 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 298 L C 2.668 179.535 176.870 -0.006 0.000 1.086 298 L CA 0.891 55.750 54.840 0.033 0.000 0.760 298 L CB -0.896 41.189 42.059 0.042 0.000 0.910 298 L HN 0.352 nan 8.230 nan 0.000 0.437 299 A N 0.137 122.941 122.820 -0.027 0.000 1.902 299 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 299 A C 2.192 179.733 177.584 -0.071 0.000 1.181 299 A CA 1.944 53.937 52.037 -0.073 0.000 0.623 299 A CB -0.449 18.509 19.000 -0.069 0.000 0.818 299 A HN 0.363 nan 8.150 nan 0.000 0.443 300 E N 0.262 120.447 120.200 -0.024 0.000 2.110 300 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 300 E C 1.984 178.583 176.600 -0.001 0.000 0.988 300 E CA 1.515 57.911 56.400 -0.006 0.000 0.804 300 E CB -0.460 29.264 29.700 0.041 0.000 0.745 300 E HN 0.474 nan 8.360 nan 0.000 0.458 301 A N 0.572 123.403 122.820 0.018 0.000 1.902 301 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 301 A C 2.352 179.942 177.584 0.009 0.000 1.181 301 A CA 1.480 53.541 52.037 0.040 0.000 0.623 301 A CB -0.666 18.380 19.000 0.076 0.000 0.818 301 A HN 0.352 nan 8.150 nan 0.000 0.443 302 I N -0.537 119.995 120.570 -0.063 0.000 2.226 302 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 302 I C 2.331 178.335 176.117 -0.188 0.000 1.100 302 I CA 1.316 62.498 61.300 -0.196 0.000 1.374 302 I CB -0.375 37.386 38.000 -0.398 0.000 1.057 302 I HN 0.309 nan 8.210 nan 0.000 0.413 303 I N 0.580 121.060 120.570 -0.151 0.000 2.179 303 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 303 I C 2.712 178.845 176.117 0.026 0.000 1.088 303 I CA 1.487 62.741 61.300 -0.076 0.000 1.357 303 I CB -0.323 37.635 38.000 -0.070 0.000 1.051 303 I HN 0.132 nan 8.210 nan 0.000 0.409 304 R N -0.186 120.317 120.500 0.004 0.000 2.115 304 R HA -0.097 4.243 4.340 -0.000 0.000 0.230 304 R C 2.256 178.581 176.300 0.042 0.000 1.111 304 R CA 0.941 57.044 56.100 0.005 0.000 0.976 304 R CB -0.368 29.916 30.300 -0.027 0.000 0.870 304 R HN 0.216 nan 8.270 nan 0.000 0.445 305 V N -0.019 119.941 119.914 0.078 0.000 2.358 305 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 305 V C 2.107 178.302 176.094 0.167 0.000 1.047 305 V CA 2.050 64.427 62.300 0.128 0.000 1.035 305 V CB -0.449 31.487 31.823 0.189 0.000 0.658 305 V HN 0.355 nan 8.190 nan 0.000 0.452 306 H N 0.531 119.665 119.070 0.106 0.000 2.387 306 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 306 H C 2.104 177.496 175.328 0.106 0.000 1.090 306 H CA 2.053 58.187 56.048 0.143 0.000 1.332 306 H CB 0.137 29.951 29.762 0.086 0.000 1.386 306 H HN 0.490 nan 8.280 nan 0.000 0.516 307 E N -0.001 120.214 120.200 0.025 0.000 2.479 307 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 307 E C -0.113 176.464 176.600 -0.037 0.000 1.049 307 E CA 0.225 56.608 56.400 -0.028 0.000 0.870 307 E CB 0.509 30.244 29.700 0.057 0.000 0.944 307 E HN 0.399 nan 8.360 nan 0.000 0.492 308 Q N -0.005 119.783 119.800 -0.020 0.000 2.493 308 Q HA -0.165 4.175 4.340 -0.000 0.000 0.278 308 Q C -0.533 175.456 176.000 -0.018 0.000 1.216 308 Q CA 0.799 56.593 55.803 -0.014 0.000 0.875 308 Q CB -1.822 26.901 28.738 -0.026 0.000 1.262 308 Q HN 0.289 nan 8.270 nan 0.000 0.468 309 Q N 0.082 119.869 119.800 -0.023 0.000 2.180 309 Q HA 0.490 4.830 4.340 -0.000 0.000 0.241 309 Q C 0.347 176.316 176.000 -0.053 0.000 0.970 309 Q CA -0.369 55.404 55.803 -0.051 0.000 0.919 309 Q CB 1.222 29.911 28.738 -0.082 0.000 1.222 309 Q HN 0.231 nan 8.270 nan 0.000 0.482 310 S N 0.097 115.752 115.700 -0.076 0.000 2.498 310 S HA 0.106 4.576 4.470 -0.000 0.000 0.281 310 S C 0.772 175.335 174.600 -0.062 0.000 1.265 310 S CA -0.177 57.988 58.200 -0.058 0.000 1.071 310 S CB 0.077 63.251 63.200 -0.044 0.000 0.894 310 S HN 0.500 nan 8.310 nan 0.000 0.491 311 V N 3.564 123.447 119.914 -0.053 0.000 3.661 311 V HA 0.151 4.271 4.120 -0.000 0.000 0.271 311 V C 1.881 177.796 176.094 -0.298 0.000 1.315 311 V CA 1.113 63.382 62.300 -0.051 0.000 1.072 311 V CB -0.440 31.386 31.823 0.005 0.000 0.830 311 V HN 0.952 nan 8.190 nan 0.000 0.443 312 S N 0.945 116.382 115.700 -0.439 0.000 2.399 312 S HA -0.289 4.180 4.470 -0.000 0.000 0.231 312 S C 2.013 176.129 174.600 -0.806 0.000 1.022 312 S CA 1.584 59.125 58.200 -1.098 0.000 0.983 312 S CB -1.172 61.774 63.200 -0.423 0.000 0.803 312 S HN 0.986 nan 8.310 nan 0.000 0.480 313 Y N 1.762 121.803 120.300 -0.433 0.000 2.241 313 Y HA -0.030 4.520 4.550 -0.000 0.000 0.286 313 Y C 1.449 177.208 175.900 -0.234 0.000 1.166 313 Y CA 1.076 59.026 58.100 -0.250 0.000 1.203 313 Y CB -0.683 37.686 38.460 -0.152 0.000 0.977 313 Y HN 0.334 nan 8.280 nan 0.000 0.529 314 L N -0.864 120.167 121.223 -0.320 0.000 2.511 314 L HA 0.287 4.627 4.340 -0.000 0.000 0.184 314 L C -0.223 176.540 176.870 -0.179 0.000 1.382 314 L CA 0.729 55.407 54.840 -0.270 0.000 3.034 314 L CB -0.376 41.725 42.059 0.070 0.000 2.913 314 L HN 0.264 nan 8.230 nan 0.000 1.071 315 F N 0.000 119.930 119.950 -0.034 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 57.968 58.000 -0.053 0.000 1.383 315 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574