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 3cph_1_H DATA FIRST_RESID 7 DATA SEQUENCE DTDYDVIVLG TGITECILSG LLSVDGKKVL HIDKQDHYGG EAASVTLSQL DATA SEQUENCE YEKFKQNPIS KEERESKFGK DRDWNVDLIP KFLMANGELT NILIHTDVTR DATA SEQUENCE YVDFKQVSGS YVFKQGKIYK VPANEIEAIS SPLMGIFEKR RMKKFLEWIS DATA SEQUENCE SYKEDDLSTH QGLDLDKNTM DEVYYKFGLG NSTKEFIGHA MALWTNDDYL DATA SEQUENCE QQPARPSFER ILLYCQSVAR YGKSPYLYPM YGLGELPQGF ARLSAIYGGT DATA SEQUENCE YMLDTPIDEV LYKKDTGKFE GVKTKLGTFK APLVIADPTY FPEKCKSTGQ DATA SEQUENCE RVIRAICILN HPVPNTSNAD SLQIIIPQSQ LGRKSDIYVA IVSDAHNVCS DATA SEQUENCE KGHYLAIIST IIETDKPHIE LEPAFKLLGP IEEKFMGIAE LFEPREDGSK DATA SEQUENCE DNIYLSRSYD ASSHFESMTD DVKDIYFRVT GHPLVL 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.238 176.300 -0.103 0.000 2.045 7 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 7 D CB 0.000 40.708 40.800 -0.153 0.000 0.688 8 T N 0.130 114.707 114.554 0.038 0.000 12.057 8 T HA -0.224 4.126 4.350 -0.000 0.000 0.412 8 T C -0.350 174.291 174.700 -0.099 0.000 1.495 8 T CA 1.988 64.116 62.100 0.045 0.000 2.454 8 T CB -0.983 67.853 68.868 -0.053 0.000 2.808 8 T HN 0.079 nan 8.240 nan 0.000 0.847 9 D N 1.373 121.600 120.400 -0.287 0.000 2.422 9 D HA 0.550 5.190 4.640 -0.000 0.000 0.227 9 D C -0.401 175.686 176.300 -0.356 0.000 1.190 9 D CA 0.077 53.943 54.000 -0.224 0.000 0.905 9 D CB 0.118 40.830 40.800 -0.147 0.000 1.034 9 D HN 0.390 nan 8.370 nan 0.000 0.507 10 Y N 0.229 120.567 120.300 0.064 0.000 2.630 10 Y HA 0.251 4.801 4.550 -0.000 0.000 0.337 10 Y C 1.010 176.941 175.900 0.050 0.000 1.051 10 Y CA -1.103 57.032 58.100 0.059 0.000 1.121 10 Y CB 1.381 39.878 38.460 0.063 0.000 1.299 10 Y HN 0.043 nan 8.280 nan 0.000 0.498 11 D N -0.421 120.131 120.400 0.253 0.000 2.277 11 D HA 0.170 4.810 4.640 -0.000 0.000 0.209 11 D C -0.702 175.662 176.300 0.106 0.000 0.970 11 D CA 1.114 55.195 54.000 0.135 0.000 0.874 11 D CB 0.546 41.401 40.800 0.091 0.000 0.982 11 D HN 0.114 nan 8.370 nan 0.000 0.504 12 V N 0.650 120.620 119.914 0.094 0.000 2.969 12 V HA 0.368 4.488 4.120 -0.000 0.000 0.304 12 V C -0.762 175.302 176.094 -0.051 0.000 1.192 12 V CA -0.921 61.389 62.300 0.017 0.000 0.962 12 V CB 2.719 34.511 31.823 -0.052 0.000 1.045 12 V HN -0.117 nan 8.190 nan 0.000 0.428 13 I N 2.471 123.014 120.570 -0.045 0.000 2.607 13 I HA 0.706 4.876 4.170 -0.000 0.000 0.305 13 I C -0.930 175.048 176.117 -0.231 0.000 0.995 13 I CA -1.009 60.207 61.300 -0.140 0.000 1.148 13 I CB 2.212 40.218 38.000 0.009 0.000 1.323 13 I HN 0.303 nan 8.210 nan 0.000 0.461 14 V N 6.151 125.848 119.914 -0.362 0.000 2.488 14 V HA 0.338 4.458 4.120 -0.000 0.000 0.293 14 V C -0.308 175.460 176.094 -0.543 0.000 1.027 14 V CA -0.560 61.449 62.300 -0.485 0.000 0.862 14 V CB 1.627 33.010 31.823 -0.733 0.000 1.008 14 V HN 0.424 nan 8.190 nan 0.000 0.428 15 L N 4.328 125.320 121.223 -0.384 0.000 2.276 15 L HA 0.891 5.231 4.340 -0.000 0.000 0.286 15 L C 0.798 177.598 176.870 -0.116 0.000 1.061 15 L CA -0.160 54.407 54.840 -0.455 0.000 0.807 15 L CB 0.944 42.486 42.059 -0.861 0.000 1.177 15 L HN 0.892 nan 8.230 nan 0.000 0.429 16 G N 1.605 110.446 108.800 0.068 0.000 2.907 16 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 16 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 16 G C -0.056 175.024 174.900 0.300 0.000 1.115 16 G CA -0.320 44.970 45.100 0.317 0.000 0.760 16 G HN 0.823 nan 8.290 nan 0.000 0.620 17 T N 0.011 114.775 114.554 0.350 0.000 3.242 17 T HA 0.612 4.962 4.350 -0.000 0.000 0.253 17 T C 1.169 176.068 174.700 0.330 0.000 0.946 17 T CA 0.686 63.032 62.100 0.410 0.000 0.944 17 T CB 0.740 69.903 68.868 0.491 0.000 1.122 17 T HN 1.731 nan 8.240 nan 0.000 0.546 18 G N 0.688 109.667 108.800 0.299 0.000 2.539 18 G HA2 0.453 4.413 3.960 -0.000 0.000 0.258 18 G HA3 0.453 4.413 3.960 -0.000 0.000 0.258 18 G C 0.839 175.891 174.900 0.252 0.000 1.202 18 G CA -0.746 44.531 45.100 0.295 0.000 0.851 18 G HN 0.298 nan 8.290 nan 0.000 0.556 19 I N 0.810 121.503 120.570 0.205 0.000 2.194 19 I HA -0.214 3.956 4.170 -0.000 0.000 0.246 19 I C 2.920 179.099 176.117 0.104 0.000 1.093 19 I CA 2.302 63.661 61.300 0.100 0.000 1.355 19 I CB -0.143 37.825 38.000 -0.054 0.000 1.046 19 I HN 0.570 nan 8.210 nan 0.000 0.413 20 T N -0.301 114.380 114.554 0.212 0.000 2.708 20 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 20 T C 1.762 176.507 174.700 0.076 0.000 1.037 20 T CA 1.689 63.877 62.100 0.147 0.000 1.146 20 T CB -0.349 68.635 68.868 0.193 0.000 0.865 20 T HN 0.323 nan 8.240 nan 0.000 0.435 21 E N 0.460 120.730 120.200 0.118 0.000 2.058 21 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 21 E C 2.530 179.199 176.600 0.114 0.000 0.997 21 E CA 1.204 57.666 56.400 0.102 0.000 0.801 21 E CB -0.682 29.110 29.700 0.154 0.000 0.746 21 E HN 0.517 nan 8.360 nan 0.000 0.450 22 C N 0.229 119.568 119.300 0.065 0.000 2.413 22 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 22 C C 2.554 177.051 174.990 -0.822 0.000 1.236 22 C CA 0.414 59.289 59.018 -0.238 0.000 1.735 22 C CB -1.001 26.667 27.740 -0.121 0.000 2.031 22 C HN 0.385 nan 8.230 nan 0.000 0.474 23 I N 0.755 120.971 120.570 -0.590 0.000 2.194 23 I HA -0.251 3.919 4.170 -0.000 0.000 0.246 23 I C 2.436 178.389 176.117 -0.274 0.000 1.093 23 I CA 1.637 62.654 61.300 -0.473 0.000 1.355 23 I CB -0.409 37.525 38.000 -0.109 0.000 1.046 23 I HN 0.341 nan 8.210 nan 0.000 0.413 24 L N 0.127 121.266 121.223 -0.141 0.000 2.027 24 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 24 L C 2.852 179.703 176.870 -0.031 0.000 1.074 24 L CA 1.719 56.537 54.840 -0.037 0.000 0.745 24 L CB -0.679 41.373 42.059 -0.011 0.000 0.898 24 L HN 0.355 nan 8.230 nan 0.000 0.433 25 S N -0.118 115.560 115.700 -0.035 0.000 2.368 25 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 25 S C 2.128 176.740 174.600 0.019 0.000 1.030 25 S CA 1.062 59.284 58.200 0.036 0.000 0.999 25 S CB -1.287 62.059 63.200 0.242 0.000 0.844 25 S HN 0.426 nan 8.310 nan 0.000 0.459 26 G N 2.047 110.788 108.800 -0.097 0.000 2.446 26 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 26 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 26 G C 1.481 176.413 174.900 0.053 0.000 1.168 26 G CA 1.030 46.143 45.100 0.021 0.000 0.771 26 G HN 0.504 nan 8.290 nan 0.000 0.551 27 L N -0.169 121.084 121.223 0.050 0.000 2.042 27 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 27 L C 2.926 179.870 176.870 0.124 0.000 1.076 27 L CA 0.705 55.609 54.840 0.108 0.000 0.749 27 L CB -0.309 41.793 42.059 0.072 0.000 0.893 27 L HN 0.200 nan 8.230 nan 0.000 0.432 28 L N -1.542 119.742 121.223 0.102 0.000 2.072 28 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 28 L C 2.680 179.541 176.870 -0.015 0.000 1.079 28 L CA 0.869 55.748 54.840 0.065 0.000 0.752 28 L CB -0.480 41.593 42.059 0.022 0.000 0.906 28 L HN 0.143 nan 8.230 nan 0.000 0.436 29 S N -0.041 115.630 115.700 -0.049 0.000 2.370 29 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 29 S C 1.922 176.189 174.600 -0.554 0.000 1.033 29 S CA 1.662 59.767 58.200 -0.158 0.000 1.011 29 S CB -0.347 62.835 63.200 -0.031 0.000 0.852 29 S HN 0.446 nan 8.310 nan 0.000 0.457 30 V N -0.402 119.188 119.914 -0.539 0.000 3.217 30 V HA 0.072 4.192 4.120 -0.000 0.000 0.264 30 V C 1.460 177.416 176.094 -0.230 0.000 1.135 30 V CA 1.352 63.270 62.300 -0.637 0.000 1.142 30 V CB -0.504 31.109 31.823 -0.349 0.000 0.754 30 V HN 0.174 nan 8.190 nan 0.000 0.484 31 D N 1.182 121.532 120.400 -0.082 0.000 2.371 31 D HA 0.148 4.788 4.640 -0.000 0.000 0.221 31 D C 1.832 178.140 176.300 0.014 0.000 0.986 31 D CA 1.299 55.321 54.000 0.037 0.000 0.899 31 D CB 0.353 41.221 40.800 0.113 0.000 0.902 31 D HN 0.769 nan 8.370 nan 0.000 0.530 32 G N 0.445 109.222 108.800 -0.038 0.000 2.176 32 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 32 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 32 G C 0.165 175.091 174.900 0.044 0.000 0.986 32 G CA -0.231 44.882 45.100 0.021 0.000 0.643 32 G HN 0.139 nan 8.290 nan 0.000 0.522 33 K N 1.128 121.545 120.400 0.029 0.000 2.156 33 K HA 0.458 4.778 4.320 -0.000 0.000 0.271 33 K C 0.485 177.136 176.600 0.086 0.000 0.995 33 K CA -0.545 55.775 56.287 0.055 0.000 0.890 33 K CB 1.403 33.923 32.500 0.034 0.000 1.073 33 K HN 0.328 nan 8.250 nan 0.000 0.454 34 K N 1.190 121.670 120.400 0.132 0.000 2.350 34 K HA 0.277 4.597 4.320 -0.000 0.000 0.279 34 K C -0.224 176.469 176.600 0.154 0.000 1.027 34 K CA -0.319 56.090 56.287 0.204 0.000 0.969 34 K CB 0.659 33.348 32.500 0.315 0.000 0.954 34 K HN 0.195 nan 8.250 nan 0.000 0.474 35 V N 3.446 123.395 119.914 0.057 0.000 2.888 35 V HA 0.274 4.394 4.120 -0.000 0.000 0.309 35 V C -1.393 174.506 176.094 -0.326 0.000 1.114 35 V CA -1.037 61.200 62.300 -0.105 0.000 0.940 35 V CB 1.912 33.731 31.823 -0.007 0.000 1.021 35 V HN 0.522 nan 8.190 nan 0.000 0.426 36 L N 3.664 124.572 121.223 -0.525 0.000 2.318 36 L HA 0.607 4.947 4.340 -0.000 0.000 0.277 36 L C -0.659 175.966 176.870 -0.407 0.000 1.008 36 L CA -0.092 54.395 54.840 -0.589 0.000 0.846 36 L CB 0.951 42.441 42.059 -0.949 0.000 1.220 36 L HN 0.747 nan 8.230 nan 0.000 0.423 37 H N 4.781 123.578 119.070 -0.455 0.000 2.562 37 H HA 0.676 5.232 4.556 0.000 0.000 0.314 37 H C -0.694 174.367 175.328 -0.444 0.000 1.079 37 H CA 0.058 55.775 56.048 -0.551 0.000 1.349 37 H CB 0.807 29.882 29.762 -1.145 0.000 1.432 37 H HN 0.624 nan 8.280 nan 0.000 0.479 38 I N 3.380 123.768 120.570 -0.303 0.000 2.689 38 I HA 0.312 4.482 4.170 -0.000 0.000 0.299 38 I C -0.826 175.207 176.117 -0.140 0.000 1.059 38 I CA -0.782 60.387 61.300 -0.219 0.000 1.055 38 I CB 2.195 40.041 38.000 -0.257 0.000 1.243 38 I HN 0.574 nan 8.210 nan 0.000 0.425 39 D N 3.891 124.256 120.400 -0.059 0.000 2.977 39 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 39 D C 0.094 176.432 176.300 0.063 0.000 1.267 39 D CA -0.457 53.578 54.000 0.058 0.000 0.884 39 D CB 2.303 43.169 40.800 0.111 0.000 1.667 39 D HN 0.741 nan 8.370 nan 0.000 0.536 40 K N 1.929 122.428 120.400 0.165 0.000 2.211 40 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 40 K C 0.361 176.979 176.600 0.031 0.000 1.050 40 K CA 0.688 57.041 56.287 0.109 0.000 0.945 40 K CB 0.206 32.819 32.500 0.189 0.000 0.732 40 K HN 0.366 nan 8.250 nan 0.000 0.451 41 Q N 1.616 121.433 119.800 0.028 0.000 2.230 41 Q HA 0.030 4.370 4.340 -0.000 0.000 0.248 41 Q C 0.106 176.033 176.000 -0.121 0.000 0.915 41 Q CA -0.442 55.324 55.803 -0.061 0.000 0.900 41 Q CB 1.540 30.275 28.738 -0.005 0.000 1.229 41 Q HN 0.221 nan 8.270 nan 0.000 0.439 42 D N 0.709 120.972 120.400 -0.229 0.000 2.092 42 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 42 D C 0.551 176.753 176.300 -0.164 0.000 0.994 42 D CA 1.506 55.389 54.000 -0.196 0.000 0.828 42 D CB -0.544 40.139 40.800 -0.196 0.000 0.963 42 D HN 0.704 nan 8.370 nan 0.000 0.450 43 H N -1.718 117.320 119.070 -0.054 0.000 2.508 43 H HA 0.298 4.854 4.556 -0.000 0.000 0.358 43 H C -0.202 175.102 175.328 -0.039 0.000 1.212 43 H CA -1.066 54.955 56.048 -0.045 0.000 1.356 43 H CB 0.325 30.109 29.762 0.036 0.000 1.525 43 H HN -0.099 nan 8.280 nan 0.000 0.578 44 Y N -0.462 119.985 120.300 0.245 0.000 2.258 44 Y HA 0.228 4.778 4.550 -0.000 0.000 0.345 44 Y C 1.708 177.685 175.900 0.129 0.000 1.303 44 Y CA 1.567 59.772 58.100 0.175 0.000 1.537 44 Y CB 0.498 39.031 38.460 0.122 0.000 1.383 44 Y HN 1.069 nan 8.280 nan 0.000 0.606 45 G N -1.290 107.715 108.800 0.341 0.000 2.391 45 G HA2 0.097 4.057 3.960 -0.000 0.000 0.204 45 G HA3 0.097 4.057 3.960 -0.000 0.000 0.204 45 G C 0.775 175.801 174.900 0.210 0.000 1.012 45 G CA 0.252 45.475 45.100 0.204 0.000 0.651 45 G HN 1.751 nan 8.290 nan 0.000 0.494 46 G N 0.292 109.227 108.800 0.225 0.000 2.536 46 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.277 46 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.277 46 G C 0.763 175.755 174.900 0.154 0.000 1.155 46 G CA 1.117 46.335 45.100 0.198 0.000 0.960 46 G HN 0.882 nan 8.290 nan 0.000 0.544 47 E N 1.095 121.399 120.200 0.173 0.000 2.230 47 E HA 0.264 4.614 4.350 -0.000 0.000 0.192 47 E C 1.842 178.539 176.600 0.161 0.000 0.987 47 E CA 1.016 57.506 56.400 0.150 0.000 0.841 47 E CB 0.070 29.863 29.700 0.155 0.000 0.783 47 E HN 0.973 nan 8.360 nan 0.000 0.481 48 A N 1.355 124.288 122.820 0.188 0.000 3.249 48 A HA 0.566 4.886 4.320 -0.000 0.000 0.297 48 A C 0.283 177.900 177.584 0.056 0.000 1.302 48 A CA -0.142 51.959 52.037 0.107 0.000 1.074 48 A CB -0.136 18.886 19.000 0.036 0.000 1.132 48 A HN 0.092 nan 8.150 nan 0.000 0.575 49 A N 0.475 123.307 122.820 0.020 0.000 2.296 49 A HA 0.661 4.981 4.320 -0.000 0.000 0.264 49 A C 0.596 178.158 177.584 -0.036 0.000 1.097 49 A CA -0.177 51.832 52.037 -0.046 0.000 0.811 49 A CB 0.225 19.070 19.000 -0.259 0.000 1.072 49 A HN 0.605 nan 8.150 nan 0.000 0.495 50 S N -0.537 115.143 115.700 -0.033 0.000 2.480 50 S HA 0.539 5.009 4.470 -0.000 0.000 0.286 50 S C -0.060 174.529 174.600 -0.019 0.000 1.180 50 S CA -0.292 57.907 58.200 -0.001 0.000 1.075 50 S CB 1.053 64.267 63.200 0.023 0.000 0.996 50 S HN 1.416 nan 8.310 nan 0.000 0.487 51 V N 0.500 120.420 119.914 0.011 0.000 3.074 51 V HA 0.873 4.993 4.120 -0.000 0.000 0.314 51 V C 0.245 176.371 176.094 0.053 0.000 1.117 51 V CA -0.936 61.375 62.300 0.019 0.000 1.014 51 V CB 1.389 33.223 31.823 0.018 0.000 1.057 51 V HN 0.872 nan 8.190 nan 0.000 0.438 52 T N 0.402 114.990 114.554 0.057 0.000 2.788 52 T HA 0.360 4.710 4.350 -0.000 0.000 0.280 52 T C 0.914 175.610 174.700 -0.007 0.000 0.984 52 T CA 0.283 62.425 62.100 0.070 0.000 0.972 52 T CB 1.021 69.927 68.868 0.064 0.000 1.039 52 T HN 0.950 nan 8.240 nan 0.000 0.530 53 L N 1.241 122.401 121.223 -0.105 0.000 2.141 53 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 53 L C 2.752 179.558 176.870 -0.107 0.000 1.094 53 L CA 2.369 57.019 54.840 -0.316 0.000 0.763 53 L CB -1.313 40.213 42.059 -0.889 0.000 0.908 53 L HN 0.962 nan 8.230 nan 0.000 0.437 54 S N -1.464 114.196 115.700 -0.068 0.000 2.355 54 S HA -0.257 4.213 4.470 -0.000 0.000 0.222 54 S C 1.917 176.560 174.600 0.072 0.000 1.031 54 S CA 1.157 59.363 58.200 0.009 0.000 0.993 54 S CB -0.750 62.440 63.200 -0.017 0.000 0.859 54 S HN 0.618 nan 8.310 nan 0.000 0.453 55 Q N 0.439 120.268 119.800 0.048 0.000 2.096 55 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 55 Q C 2.256 178.305 176.000 0.082 0.000 0.982 55 Q CA 1.603 57.445 55.803 0.065 0.000 0.850 55 Q CB -0.425 28.350 28.738 0.061 0.000 0.901 55 Q HN 0.523 nan 8.270 nan 0.000 0.422 56 L N -0.676 120.578 121.223 0.052 0.000 1.994 56 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 56 L C 1.940 178.930 176.870 0.200 0.000 1.071 56 L CA 1.689 56.562 54.840 0.056 0.000 0.745 56 L CB -0.441 41.449 42.059 -0.282 0.000 0.892 56 L HN 0.190 nan 8.230 nan 0.000 0.431 57 Y N 0.104 120.478 120.300 0.123 0.000 2.256 57 Y HA -0.285 4.265 4.550 0.000 0.000 0.288 57 Y C 2.521 178.517 175.900 0.159 0.000 1.155 57 Y CA 1.875 60.114 58.100 0.233 0.000 1.203 57 Y CB -0.118 38.399 38.460 0.095 0.000 0.980 57 Y HN 0.357 nan 8.280 nan 0.000 0.530 58 E N -0.133 120.204 120.200 0.228 0.000 2.015 58 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 58 E C 1.752 178.393 176.600 0.068 0.000 0.991 58 E CA 0.861 57.336 56.400 0.124 0.000 0.802 58 E CB -0.099 29.647 29.700 0.077 0.000 0.759 58 E HN 0.083 nan 8.360 nan 0.000 0.447 59 K N -0.782 119.630 120.400 0.019 0.000 2.591 59 K HA -0.017 4.303 4.320 -0.000 0.000 0.197 59 K C 0.006 176.323 176.600 -0.473 0.000 1.026 59 K CA 0.407 56.574 56.287 -0.200 0.000 1.127 59 K CB 0.249 32.594 32.500 -0.258 0.000 0.871 59 K HN 0.111 nan 8.250 nan 0.000 0.507 60 F N -0.832 119.168 119.950 0.083 0.000 2.300 60 F HA 0.164 4.691 4.527 -0.000 0.000 0.307 60 F C 0.268 176.065 175.800 -0.005 0.000 0.847 60 F CA -0.626 57.416 58.000 0.070 0.000 1.076 60 F CB 0.438 39.551 39.000 0.188 0.000 1.075 60 F HN -0.313 nan 8.300 nan 0.000 0.702 61 K N 2.406 122.908 120.400 0.169 0.000 2.234 61 K HA 0.208 4.528 4.320 -0.000 0.000 0.282 61 K C 0.439 177.084 176.600 0.077 0.000 1.039 61 K CA 0.046 56.365 56.287 0.055 0.000 0.928 61 K CB 1.474 34.001 32.500 0.046 0.000 1.039 61 K HN 0.344 nan 8.250 nan 0.000 0.470 62 Q N 1.134 120.959 119.800 0.040 0.000 2.079 62 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 62 Q C 0.114 176.138 176.000 0.040 0.000 0.974 62 Q CA 1.319 57.141 55.803 0.032 0.000 0.840 62 Q CB 0.124 28.871 28.738 0.015 0.000 0.898 62 Q HN 0.579 nan 8.270 nan 0.000 0.430 63 N N 0.870 119.597 118.700 0.046 0.000 2.776 63 N HA 0.322 5.062 4.740 -0.000 0.000 0.245 63 N C -2.884 172.670 175.510 0.073 0.000 1.121 63 N CA -1.282 51.795 53.050 0.046 0.000 0.852 63 N CB 1.078 39.582 38.487 0.027 0.000 1.142 63 N HN -0.114 nan 8.380 nan 0.000 0.514 64 P HA 0.022 nan 4.420 nan 0.000 0.267 64 P C 0.650 177.965 177.300 0.025 0.000 1.201 64 P CA -0.129 63.054 63.100 0.139 0.000 0.775 64 P CB 0.774 32.543 31.700 0.115 0.000 0.854 65 I N -1.750 118.772 120.570 -0.080 0.000 3.110 65 I HA 0.406 4.576 4.170 -0.000 0.000 0.314 65 I C 0.371 176.390 176.117 -0.162 0.000 1.020 65 I CA -0.800 60.424 61.300 -0.127 0.000 1.169 65 I CB 0.929 38.843 38.000 -0.143 0.000 1.437 65 I HN 0.307 nan 8.210 nan 0.000 0.595 66 S N 1.528 117.164 115.700 -0.107 0.000 2.624 66 S HA 0.194 4.664 4.470 -0.000 0.000 0.263 66 S C 0.697 175.236 174.600 -0.101 0.000 1.287 66 S CA -0.602 57.549 58.200 -0.082 0.000 0.990 66 S CB 1.163 64.335 63.200 -0.047 0.000 0.950 66 S HN 0.794 nan 8.310 nan 0.000 0.561 67 K N 0.293 120.651 120.400 -0.070 0.000 2.288 67 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 67 K C 1.790 178.367 176.600 -0.039 0.000 1.048 67 K CA 0.903 57.154 56.287 -0.060 0.000 0.956 67 K CB -0.087 32.390 32.500 -0.038 0.000 0.746 67 K HN 0.716 nan 8.250 nan 0.000 0.461 68 E N 0.125 120.306 120.200 -0.031 0.000 2.076 68 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 68 E C 1.708 178.298 176.600 -0.017 0.000 0.979 68 E CA 0.786 57.175 56.400 -0.018 0.000 0.807 68 E CB 0.143 29.834 29.700 -0.015 0.000 0.761 68 E HN 0.312 nan 8.360 nan 0.000 0.454 69 E N 0.749 120.933 120.200 -0.027 0.000 2.072 69 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 69 E C 2.107 178.710 176.600 0.006 0.000 0.982 69 E CA 0.289 56.679 56.400 -0.017 0.000 0.803 69 E CB 0.116 29.804 29.700 -0.020 0.000 0.755 69 E HN 0.000 nan 8.360 nan 0.000 0.453 70 R N 0.779 121.269 120.500 -0.017 0.000 2.328 70 R HA -0.108 4.232 4.340 -0.000 0.000 0.207 70 R C 1.032 177.384 176.300 0.086 0.000 1.056 70 R CA 0.883 57.007 56.100 0.041 0.000 1.016 70 R CB 0.194 30.396 30.300 -0.163 0.000 0.872 70 R HN 0.253 nan 8.270 nan 0.000 0.471 71 E N -1.258 118.964 120.200 0.037 0.000 2.330 71 E HA -0.021 4.329 4.350 -0.000 0.000 0.200 71 E C 1.476 178.098 176.600 0.036 0.000 0.922 71 E CA 0.599 57.029 56.400 0.050 0.000 0.935 71 E CB 0.456 30.176 29.700 0.033 0.000 0.917 71 E HN 0.244 nan 8.360 nan 0.000 0.491 72 S N 0.640 116.343 115.700 0.004 0.000 2.561 72 S HA 0.051 4.521 4.470 -0.000 0.000 0.225 72 S C 1.570 176.131 174.600 -0.065 0.000 0.977 72 S CA 0.509 58.701 58.200 -0.014 0.000 0.926 72 S CB 0.099 63.289 63.200 -0.015 0.000 0.769 72 S HN 0.055 nan 8.310 nan 0.000 0.533 73 K N -0.850 119.460 120.400 -0.150 0.000 2.344 73 K HA 0.329 4.649 4.320 -0.000 0.000 0.200 73 K C 0.662 176.923 176.600 -0.565 0.000 1.132 73 K CA 0.501 56.521 56.287 -0.445 0.000 0.935 73 K CB 0.115 32.155 32.500 -0.768 0.000 1.089 73 K HN 0.409 nan 8.250 nan 0.000 0.496 74 F N 0.103 120.083 119.950 0.050 0.000 2.619 74 F HA 0.305 4.832 4.527 0.000 0.000 0.281 74 F C 1.043 176.975 175.800 0.221 0.000 1.065 74 F CA 0.333 58.343 58.000 0.016 0.000 1.304 74 F CB 0.817 39.660 39.000 -0.262 0.000 1.059 74 F HN 0.145 nan 8.300 nan 0.000 0.648 75 G N 0.787 109.760 108.800 0.289 0.000 2.483 75 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.521 75 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.521 75 G C -1.076 173.969 174.900 0.241 0.000 1.278 75 G CA -1.245 44.016 45.100 0.268 0.000 0.965 75 G HN -0.066 nan 8.290 nan 0.000 0.504 76 K N 0.177 120.708 120.400 0.218 0.000 2.295 76 K HA 0.262 4.582 4.320 -0.000 0.000 0.270 76 K C 0.828 177.579 176.600 0.251 0.000 1.011 76 K CA -0.100 56.287 56.287 0.168 0.000 0.953 76 K CB 0.777 33.350 32.500 0.123 0.000 0.956 76 K HN 0.498 nan 8.250 nan 0.000 0.477 77 D N 1.260 121.756 120.400 0.160 0.000 2.348 77 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 77 D C 1.657 178.086 176.300 0.215 0.000 0.970 77 D CA 0.708 54.817 54.000 0.181 0.000 0.889 77 D CB 0.204 41.043 40.800 0.064 0.000 0.912 77 D HN 0.490 nan 8.370 nan 0.000 0.524 78 R N 0.375 120.970 120.500 0.160 0.000 2.189 78 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 78 R C 0.789 177.170 176.300 0.135 0.000 1.092 78 R CA 1.039 57.208 56.100 0.115 0.000 0.989 78 R CB -0.185 30.156 30.300 0.069 0.000 0.876 78 R HN 0.026 nan 8.270 nan 0.000 0.457 79 D N 0.342 120.854 120.400 0.187 0.000 2.183 79 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 79 D C -0.243 176.042 176.300 -0.025 0.000 0.969 79 D CA 0.847 54.891 54.000 0.074 0.000 0.842 79 D CB -0.011 40.803 40.800 0.024 0.000 0.957 79 D HN 0.222 nan 8.370 nan 0.000 0.484 80 W N 1.540 122.862 121.300 0.037 0.000 2.335 80 W HA 0.354 5.014 4.660 -0.000 0.000 0.307 80 W C 0.325 176.858 176.519 0.023 0.000 1.117 80 W CA -0.663 56.693 57.345 0.019 0.000 1.228 80 W CB 0.581 30.032 29.460 -0.016 0.000 1.240 80 W HN -0.253 nan 8.180 nan 0.000 0.468 81 N N 2.538 121.353 118.700 0.191 0.000 2.610 81 N HA 0.069 4.809 4.740 -0.000 0.000 0.307 81 N C -0.862 174.719 175.510 0.120 0.000 1.813 81 N CA -0.254 52.878 53.050 0.138 0.000 0.901 81 N CB 0.771 39.329 38.487 0.119 0.000 1.354 81 N HN 0.090 nan 8.380 nan 0.000 0.491 82 V N 1.548 121.544 119.914 0.137 0.000 2.479 82 V HA -0.098 4.022 4.120 -0.000 0.000 0.284 82 V C 0.570 176.701 176.094 0.062 0.000 0.981 82 V CA 0.310 62.666 62.300 0.094 0.000 1.139 82 V CB -0.398 31.455 31.823 0.050 0.000 0.947 82 V HN 0.225 nan 8.190 nan 0.000 0.468 83 D N 4.172 124.616 120.400 0.074 0.000 2.399 83 D HA 0.142 4.782 4.640 -0.000 0.000 0.241 83 D C 0.949 177.269 176.300 0.032 0.000 1.133 83 D CA -0.048 53.987 54.000 0.059 0.000 0.890 83 D CB 1.446 42.302 40.800 0.094 0.000 1.201 83 D HN 0.324 nan 8.370 nan 0.000 0.432 84 L N 0.950 122.197 121.223 0.039 0.000 2.298 84 L HA 0.193 4.533 4.340 -0.000 0.000 0.209 84 L C 1.006 177.895 176.870 0.030 0.000 1.084 84 L CA 0.538 55.415 54.840 0.062 0.000 0.816 84 L CB 0.194 42.322 42.059 0.114 0.000 0.967 84 L HN 0.243 nan 8.230 nan 0.000 0.460 85 I N 2.202 122.772 120.570 -0.001 0.000 2.697 85 I HA 0.214 4.384 4.170 -0.000 0.000 0.279 85 I C -2.257 173.797 176.117 -0.106 0.000 1.171 85 I CA -1.636 59.629 61.300 -0.059 0.000 1.135 85 I CB 1.059 39.015 38.000 -0.072 0.000 1.445 85 I HN -0.120 nan 8.210 nan 0.000 0.541 86 P HA 0.241 nan 4.420 nan 0.000 0.276 86 P C -0.921 176.102 177.300 -0.461 0.000 1.230 86 P CA -0.225 62.749 63.100 -0.210 0.000 0.776 86 P CB 1.144 32.672 31.700 -0.286 0.000 0.888 87 K N 2.630 122.699 120.400 -0.551 0.000 2.550 87 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 87 K C -0.548 175.546 176.600 -0.843 0.000 0.943 87 K CA -0.518 55.187 56.287 -0.970 0.000 0.806 87 K CB 1.669 33.325 32.500 -1.408 0.000 1.289 87 K HN 0.321 nan 8.250 nan 0.000 0.435 88 F N 1.817 121.493 119.950 -0.455 0.000 2.370 88 F HA 0.407 4.934 4.527 -0.000 0.000 0.319 88 F C 0.264 176.061 175.800 -0.005 0.000 1.129 88 F CA -1.174 56.728 58.000 -0.162 0.000 1.109 88 F CB 0.692 39.520 39.000 -0.288 0.000 1.262 88 F HN 0.209 nan 8.300 nan 0.000 0.534 89 L N 3.066 124.566 121.223 0.462 0.000 2.349 89 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 89 L C -0.535 176.526 176.870 0.320 0.000 0.996 89 L CA -1.074 54.017 54.840 0.418 0.000 0.825 89 L CB 1.366 43.622 42.059 0.329 0.000 1.243 89 L HN 0.618 nan 8.230 nan 0.000 0.412 90 M N 5.727 125.512 119.600 0.307 0.000 2.435 90 M HA 0.318 4.798 4.480 -0.000 0.000 0.338 90 M C 1.328 177.666 176.300 0.062 0.000 1.628 90 M CA 1.018 56.436 55.300 0.196 0.000 1.215 90 M CB 0.273 32.977 32.600 0.173 0.000 1.905 90 M HN 0.863 nan 8.290 nan 0.000 0.457 91 A N 5.032 127.859 122.820 0.012 0.000 1.906 91 A HA -0.278 4.042 4.320 -0.000 0.000 0.222 91 A C 1.612 179.226 177.584 0.051 0.000 1.282 91 A CA 2.621 54.669 52.037 0.018 0.000 0.675 91 A CB -0.963 18.117 19.000 0.133 0.000 0.838 91 A HN 0.944 nan 8.150 nan 0.000 0.469 92 N N -0.505 118.214 118.700 0.031 0.000 2.268 92 N HA 0.231 4.971 4.740 -0.000 0.000 0.204 92 N C 0.835 176.346 175.510 0.002 0.000 1.124 92 N CA 0.010 53.071 53.050 0.017 0.000 0.838 92 N CB 0.254 38.732 38.487 -0.015 0.000 0.994 92 N HN 0.519 nan 8.380 nan 0.000 0.489 93 G N 0.805 109.611 108.800 0.011 0.000 2.570 93 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.276 93 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.276 93 G C 0.602 175.510 174.900 0.012 0.000 1.346 93 G CA -0.159 44.955 45.100 0.022 0.000 1.034 93 G HN 0.120 nan 8.290 nan 0.000 0.512 94 E N -1.348 118.862 120.200 0.017 0.000 2.076 94 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 94 E C 2.465 179.061 176.600 -0.006 0.000 0.979 94 E CA 0.242 56.641 56.400 -0.000 0.000 0.807 94 E CB -0.124 29.573 29.700 -0.004 0.000 0.761 94 E HN 0.289 nan 8.360 nan 0.000 0.454 95 L N 1.002 122.230 121.223 0.008 0.000 2.042 95 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 95 L C 2.213 179.061 176.870 -0.037 0.000 1.076 95 L CA 2.197 57.029 54.840 -0.013 0.000 0.749 95 L CB -0.895 41.159 42.059 -0.009 0.000 0.893 95 L HN 0.195 nan 8.230 nan 0.000 0.432 96 T N -2.449 112.073 114.554 -0.054 0.000 2.833 96 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 96 T C 1.659 176.326 174.700 -0.054 0.000 1.054 96 T CA 1.788 63.822 62.100 -0.111 0.000 1.135 96 T CB -0.709 68.083 68.868 -0.126 0.000 0.869 96 T HN 0.421 nan 8.240 nan 0.000 0.466 97 N N 0.566 119.253 118.700 -0.021 0.000 2.376 97 N HA 0.263 5.003 4.740 -0.000 0.000 0.177 97 N C 1.664 177.189 175.510 0.025 0.000 1.024 97 N CA 0.291 53.342 53.050 0.002 0.000 0.893 97 N CB -0.252 38.232 38.487 -0.004 0.000 0.980 97 N HN 0.334 nan 8.380 nan 0.000 0.439 98 I N 0.650 121.226 120.570 0.010 0.000 2.113 98 I HA -0.256 3.914 4.170 -0.000 0.000 0.238 98 I C 1.786 177.973 176.117 0.117 0.000 1.070 98 I CA 1.059 62.380 61.300 0.035 0.000 1.332 98 I CB -0.282 37.720 38.000 0.002 0.000 1.044 98 I HN 0.119 nan 8.210 nan 0.000 0.402 99 L N 0.326 121.602 121.223 0.089 0.000 2.081 99 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 99 L C 2.504 179.426 176.870 0.087 0.000 1.080 99 L CA 1.530 56.436 54.840 0.110 0.000 0.754 99 L CB -0.570 41.527 42.059 0.063 0.000 0.893 99 L HN 0.274 nan 8.230 nan 0.000 0.433 100 I N -1.000 119.609 120.570 0.065 0.000 2.179 100 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 100 I C 2.632 178.802 176.117 0.089 0.000 1.088 100 I CA 1.494 62.828 61.300 0.058 0.000 1.357 100 I CB -0.376 37.650 38.000 0.044 0.000 1.051 100 I HN 0.285 nan 8.210 nan 0.000 0.409 101 H N 0.879 119.965 119.070 0.026 0.000 2.319 101 H HA -0.229 4.327 4.556 -0.000 0.000 0.297 101 H C 2.402 177.769 175.328 0.065 0.000 1.097 101 H CA 2.710 58.778 56.048 0.033 0.000 1.285 101 H CB -0.270 29.499 29.762 0.012 0.000 1.368 101 H HN 0.414 nan 8.280 nan 0.000 0.495 102 T N -2.919 111.710 114.554 0.125 0.000 2.759 102 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 102 T C 1.222 175.978 174.700 0.093 0.000 1.042 102 T CA 1.656 63.835 62.100 0.132 0.000 1.140 102 T CB -0.246 68.833 68.868 0.352 0.000 0.864 102 T HN 0.615 nan 8.240 nan 0.000 0.455 103 D N -1.484 118.948 120.400 0.053 0.000 3.044 103 D HA -0.135 4.505 4.640 -0.000 0.000 0.206 103 D C 0.731 177.029 176.300 -0.002 0.000 1.053 103 D CA 0.780 54.788 54.000 0.014 0.000 0.990 103 D CB -1.811 39.009 40.800 0.033 0.000 1.078 103 D HN 0.346 nan 8.370 nan 0.000 0.433 104 V N 0.400 120.301 119.914 -0.022 0.000 2.913 104 V HA -0.121 3.999 4.120 -0.000 0.000 0.260 104 V C 2.080 178.115 176.094 -0.100 0.000 1.098 104 V CA 2.635 64.863 62.300 -0.120 0.000 1.121 104 V CB -0.496 30.948 31.823 -0.632 0.000 0.714 104 V HN 0.582 nan 8.190 nan 0.000 0.487 105 T N -1.385 113.123 114.554 -0.077 0.000 3.194 105 T HA -0.022 4.328 4.350 -0.000 0.000 0.251 105 T C 1.581 176.191 174.700 -0.149 0.000 1.132 105 T CA 0.590 62.667 62.100 -0.039 0.000 1.028 105 T CB -0.439 68.456 68.868 0.046 0.000 0.976 105 T HN 0.764 nan 8.240 nan 0.000 0.535 106 R N -0.356 119.934 120.500 -0.350 0.000 2.280 106 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 106 R C 0.905 176.832 176.300 -0.621 0.000 0.935 106 R CA 0.281 56.068 56.100 -0.522 0.000 1.033 106 R CB -0.402 29.504 30.300 -0.657 0.000 0.964 106 R HN 0.500 nan 8.270 nan 0.000 0.489 107 Y N 0.611 120.843 120.300 -0.113 0.000 2.558 107 Y HA 0.287 4.837 4.550 -0.000 0.000 0.273 107 Y C 0.833 176.639 175.900 -0.157 0.000 1.100 107 Y CA -0.589 57.429 58.100 -0.136 0.000 1.276 107 Y CB 0.798 39.156 38.460 -0.170 0.000 1.196 107 Y HN -0.218 nan 8.280 nan 0.000 0.527 108 V N 0.661 120.531 119.914 -0.072 0.000 2.630 108 V HA 0.427 4.547 4.120 -0.000 0.000 0.305 108 V C -0.942 175.023 176.094 -0.215 0.000 1.046 108 V CA -0.792 61.396 62.300 -0.186 0.000 0.934 108 V CB 1.931 33.595 31.823 -0.264 0.000 1.003 108 V HN -0.001 nan 8.190 nan 0.000 0.451 109 D N 0.709 120.897 120.400 -0.354 0.000 2.596 109 D HA 0.642 5.282 4.640 -0.000 0.000 0.234 109 D C -1.622 174.392 176.300 -0.476 0.000 1.181 109 D CA -0.294 53.558 54.000 -0.247 0.000 0.856 109 D CB 2.205 42.937 40.800 -0.114 0.000 1.498 109 D HN 0.277 nan 8.370 nan 0.000 0.446 110 F N 0.689 120.597 119.950 -0.070 0.000 2.563 110 F HA 0.514 5.041 4.527 -0.000 0.000 0.316 110 F C 0.506 176.271 175.800 -0.058 0.000 1.076 110 F CA -0.761 57.211 58.000 -0.046 0.000 0.921 110 F CB 2.061 41.030 39.000 -0.053 0.000 1.209 110 F HN -0.151 nan 8.300 nan 0.000 0.462 111 K N 1.394 121.917 120.400 0.204 0.000 2.318 111 K HA 0.445 4.765 4.320 -0.000 0.000 0.249 111 K C -1.082 175.664 176.600 0.243 0.000 0.942 111 K CA -1.200 55.144 56.287 0.095 0.000 0.808 111 K CB 2.109 34.517 32.500 -0.153 0.000 1.189 111 K HN 0.542 nan 8.250 nan 0.000 0.428 112 Q N 0.825 120.677 119.800 0.088 0.000 2.349 112 Q HA 0.070 4.410 4.340 -0.000 0.000 0.287 112 Q C -0.328 175.769 176.000 0.162 0.000 1.044 112 Q CA 0.024 55.876 55.803 0.080 0.000 0.918 112 Q CB 0.416 29.174 28.738 0.032 0.000 1.242 112 Q HN 0.230 nan 8.270 nan 0.000 0.405 113 V N 2.187 122.131 119.914 0.049 0.000 2.649 113 V HA 0.022 4.142 4.120 -0.000 0.000 0.292 113 V C 0.764 176.851 176.094 -0.012 0.000 1.055 113 V CA 0.157 62.420 62.300 -0.061 0.000 1.023 113 V CB 1.559 33.102 31.823 -0.467 0.000 0.992 113 V HN 0.915 nan 8.190 nan 0.000 0.480 114 S N 2.598 118.315 115.700 0.028 0.000 2.348 114 S HA 0.109 4.579 4.470 -0.000 0.000 0.219 114 S C 0.942 175.589 174.600 0.078 0.000 1.033 114 S CA 0.872 59.105 58.200 0.055 0.000 0.974 114 S CB 0.009 63.254 63.200 0.075 0.000 0.868 114 S HN 0.975 nan 8.310 nan 0.000 0.459 115 G N 0.284 109.160 108.800 0.125 0.000 2.461 115 G HA2 0.535 4.495 3.960 -0.000 0.000 0.329 115 G HA3 0.535 4.495 3.960 -0.000 0.000 0.329 115 G C -0.990 174.063 174.900 0.256 0.000 1.170 115 G CA -0.409 44.859 45.100 0.281 0.000 0.935 115 G HN 0.235 nan 8.290 nan 0.000 0.492 116 S N -0.034 115.843 115.700 0.296 0.000 2.673 116 S HA 0.564 5.033 4.470 -0.000 0.000 0.256 116 S C -1.457 173.298 174.600 0.257 0.000 1.141 116 S CA -0.690 57.706 58.200 0.327 0.000 1.109 116 S CB -0.007 63.364 63.200 0.285 0.000 1.101 116 S HN 0.414 nan 8.310 nan 0.000 0.471 117 Y N 1.925 122.306 120.300 0.134 0.000 2.596 117 Y HA 0.814 5.364 4.550 -0.000 0.000 0.326 117 Y C 0.346 176.322 175.900 0.125 0.000 1.167 117 Y CA -0.976 57.187 58.100 0.105 0.000 1.246 117 Y CB 1.510 40.017 38.460 0.078 0.000 1.347 117 Y HN 0.461 nan 8.280 nan 0.000 0.515 118 V N 1.535 121.608 119.914 0.264 0.000 3.049 118 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 118 V C -1.730 174.543 176.094 0.299 0.000 1.148 118 V CA -1.090 61.347 62.300 0.230 0.000 0.990 118 V CB 2.028 33.929 31.823 0.130 0.000 1.039 118 V HN 0.582 nan 8.190 nan 0.000 0.430 119 F N 5.088 125.110 119.950 0.121 0.000 2.397 119 F HA 0.760 5.287 4.527 -0.000 0.000 0.331 119 F C -0.070 175.807 175.800 0.128 0.000 1.090 119 F CA -0.110 57.962 58.000 0.121 0.000 1.065 119 F CB 1.112 40.143 39.000 0.052 0.000 1.184 119 F HN 0.537 nan 8.300 nan 0.000 0.499 120 K N 4.847 124.998 120.400 -0.413 0.000 2.606 120 K HA 0.151 4.471 4.320 -0.000 0.000 0.259 120 K C -1.246 175.129 176.600 -0.375 0.000 1.001 120 K CA -0.472 55.681 56.287 -0.223 0.000 0.881 120 K CB 0.960 33.411 32.500 -0.081 0.000 1.288 120 K HN 0.801 nan 8.250 nan 0.000 0.452 121 Q N 2.223 121.868 119.800 -0.259 0.000 2.435 121 Q HA -0.264 4.076 4.340 -0.000 0.000 0.312 121 Q C 0.508 176.374 176.000 -0.224 0.000 1.333 121 Q CA 1.192 56.913 55.803 -0.136 0.000 0.883 121 Q CB -1.627 27.079 28.738 -0.053 0.000 1.170 121 Q HN 1.199 nan 8.270 nan 0.000 0.443 122 G N -0.827 107.676 108.800 -0.495 0.000 2.157 122 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.239 122 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.239 122 G C -0.051 174.659 174.900 -0.317 0.000 0.982 122 G CA 0.429 45.394 45.100 -0.225 0.000 0.650 122 G HN 0.308 nan 8.290 nan 0.000 0.527 123 K N -0.132 119.926 120.400 -0.569 0.000 2.512 123 K HA 0.722 5.042 4.320 -0.000 0.000 0.263 123 K C 0.004 176.335 176.600 -0.448 0.000 0.966 123 K CA -0.845 55.204 56.287 -0.397 0.000 0.851 123 K CB 2.508 34.793 32.500 -0.357 0.000 1.395 123 K HN 0.445 nan 8.250 nan 0.000 0.440 124 I N -1.555 118.807 120.570 -0.346 0.000 2.648 124 I HA 0.600 4.770 4.170 -0.000 0.000 0.304 124 I C -1.428 174.528 176.117 -0.269 0.000 1.009 124 I CA -0.848 60.390 61.300 -0.104 0.000 1.114 124 I CB 1.171 39.237 38.000 0.110 0.000 1.293 124 I HN 0.501 nan 8.210 nan 0.000 0.449 125 Y N 2.141 122.528 120.300 0.144 0.000 2.433 125 Y HA 0.378 4.928 4.550 0.000 0.000 0.337 125 Y C -0.361 175.352 175.900 -0.312 0.000 1.026 125 Y CA -0.971 57.102 58.100 -0.045 0.000 1.037 125 Y CB 1.877 40.244 38.460 -0.154 0.000 1.245 125 Y HN 0.468 nan 8.280 nan 0.000 0.443 126 K N 2.027 122.102 120.400 -0.542 0.000 2.530 126 K HA 0.098 4.418 4.320 -0.000 0.000 0.280 126 K C -0.548 175.831 176.600 -0.369 0.000 1.004 126 K CA 0.040 55.860 56.287 -0.779 0.000 1.071 126 K CB 0.491 32.664 32.500 -0.545 0.000 0.876 126 K HN 0.350 nan 8.250 nan 0.000 0.487 127 V N 7.080 126.825 119.914 -0.281 0.000 2.439 127 V HA 0.062 4.182 4.120 -0.000 0.000 0.271 127 V C -1.633 174.382 176.094 -0.133 0.000 1.040 127 V CA -1.493 60.687 62.300 -0.200 0.000 1.002 127 V CB 0.496 32.295 31.823 -0.039 0.000 1.000 127 V HN 0.725 nan 8.190 nan 0.000 0.477 128 P HA 0.127 nan 4.420 nan 0.000 0.267 128 P C 0.263 177.583 177.300 0.034 0.000 1.209 128 P CA -0.019 63.045 63.100 -0.060 0.000 0.763 128 P CB 1.351 33.019 31.700 -0.053 0.000 0.816 129 A N 3.923 126.770 122.820 0.045 0.000 2.081 129 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 129 A C 0.806 178.418 177.584 0.046 0.000 1.158 129 A CA 0.974 53.066 52.037 0.092 0.000 0.724 129 A CB -0.588 18.440 19.000 0.047 0.000 0.826 129 A HN 0.785 nan 8.150 nan 0.000 0.463 130 N N -3.109 115.602 118.700 0.019 0.000 3.308 130 N HA 0.232 4.972 4.740 -0.000 0.000 0.276 130 N C -0.062 175.451 175.510 0.004 0.000 1.533 130 N CA -0.185 52.864 53.050 -0.002 0.000 0.878 130 N CB 0.117 38.593 38.487 -0.017 0.000 1.566 130 N HN -0.132 nan 8.380 nan 0.000 0.546 131 E N 0.107 120.305 120.200 -0.003 0.000 2.065 131 E HA -0.138 4.212 4.350 -0.000 0.000 0.201 131 E C 1.254 177.859 176.600 0.008 0.000 1.016 131 E CA 2.355 58.760 56.400 0.008 0.000 0.818 131 E CB -0.340 29.364 29.700 0.005 0.000 0.749 131 E HN 0.538 nan 8.360 nan 0.000 0.453 132 I N 1.024 121.594 120.570 -0.001 0.000 2.226 132 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 132 I C 2.161 178.274 176.117 -0.007 0.000 1.100 132 I CA 1.288 62.586 61.300 -0.004 0.000 1.374 132 I CB -0.401 37.594 38.000 -0.009 0.000 1.057 132 I HN 0.161 nan 8.210 nan 0.000 0.413 133 E N 1.060 121.255 120.200 -0.009 0.000 2.152 133 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 133 E C 2.345 178.936 176.600 -0.016 0.000 0.983 133 E CA 1.078 57.467 56.400 -0.017 0.000 0.818 133 E CB -0.104 29.583 29.700 -0.022 0.000 0.758 133 E HN 0.509 nan 8.360 nan 0.000 0.467 134 A N 2.495 125.318 122.820 0.004 0.000 1.858 134 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 134 A C 2.312 179.901 177.584 0.008 0.000 1.190 134 A CA 1.408 53.458 52.037 0.021 0.000 0.617 134 A CB -0.868 18.168 19.000 0.059 0.000 0.827 134 A HN 0.407 nan 8.150 nan 0.000 0.443 135 I N -3.175 117.399 120.570 0.007 0.000 3.176 135 I HA 0.012 4.182 4.170 -0.000 0.000 0.275 135 I C 1.015 177.121 176.117 -0.018 0.000 1.298 135 I CA 1.620 62.918 61.300 -0.003 0.000 1.445 135 I CB -0.014 37.987 38.000 0.001 0.000 1.075 135 I HN 0.092 nan 8.210 nan 0.000 0.482 136 S N 0.031 115.719 115.700 -0.021 0.000 2.559 136 S HA 0.155 4.625 4.470 -0.000 0.000 0.226 136 S C 0.770 175.351 174.600 -0.032 0.000 1.000 136 S CA -0.247 57.938 58.200 -0.026 0.000 0.948 136 S CB 0.142 63.328 63.200 -0.022 0.000 0.870 136 S HN 0.510 nan 8.310 nan 0.000 0.497 137 S N 2.817 118.491 115.700 -0.042 0.000 2.548 137 S HA 0.274 4.744 4.470 -0.000 0.000 0.277 137 S C -2.011 172.554 174.600 -0.058 0.000 1.315 137 S CA -1.513 56.650 58.200 -0.062 0.000 1.050 137 S CB 0.858 63.994 63.200 -0.107 0.000 0.918 137 S HN 0.041 nan 8.310 nan 0.000 0.497 138 P HA 0.071 nan 4.420 nan 0.000 0.242 138 P C 1.267 178.485 177.300 -0.138 0.000 1.197 138 P CA 0.147 63.254 63.100 0.012 0.000 0.765 138 P CB 0.107 31.900 31.700 0.154 0.000 0.936 139 L N -1.988 119.050 121.223 -0.307 0.000 2.141 139 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 139 L C 1.079 177.709 176.870 -0.400 0.000 1.094 139 L CA 1.315 55.758 54.840 -0.662 0.000 0.763 139 L CB -0.025 41.651 42.059 -0.638 0.000 0.908 139 L HN 0.058 nan 8.230 nan 0.000 0.437 140 M N -2.138 117.341 119.600 -0.201 0.000 2.761 140 M HA 0.405 4.885 4.480 -0.000 0.000 0.305 140 M C 0.137 176.401 176.300 -0.061 0.000 1.235 140 M CA -0.491 54.758 55.300 -0.084 0.000 0.850 140 M CB 1.612 34.216 32.600 0.005 0.000 1.744 140 M HN -0.123 nan 8.290 nan 0.000 0.480 141 G N 0.128 108.914 108.800 -0.024 0.000 2.448 141 G HA2 0.465 4.425 3.960 -0.000 0.000 0.285 141 G HA3 0.465 4.425 3.960 -0.000 0.000 0.285 141 G C 0.851 175.735 174.900 -0.026 0.000 1.176 141 G CA -0.728 44.362 45.100 -0.016 0.000 0.852 141 G HN 0.895 nan 8.290 nan 0.000 0.530 142 I N -0.001 120.510 120.570 -0.099 0.000 2.141 142 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 142 I C 2.185 178.190 176.117 -0.186 0.000 1.035 142 I CA 1.843 63.019 61.300 -0.208 0.000 1.302 142 I CB -0.572 37.180 38.000 -0.413 0.000 1.006 142 I HN 0.448 nan 8.210 nan 0.000 0.413 143 F N 0.460 120.407 119.950 -0.004 0.000 2.234 143 F HA -0.080 4.447 4.527 0.000 0.000 0.296 143 F C 2.772 178.573 175.800 0.001 0.000 1.089 143 F CA 0.859 58.858 58.000 -0.002 0.000 1.343 143 F CB -0.200 38.795 39.000 -0.008 0.000 1.040 143 F HN -0.020 nan 8.300 nan 0.000 0.498 144 E N 1.018 121.322 120.200 0.173 0.000 2.007 144 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 144 E C 2.070 178.721 176.600 0.085 0.000 0.999 144 E CA 1.191 57.650 56.400 0.098 0.000 0.811 144 E CB -0.454 29.282 29.700 0.060 0.000 0.762 144 E HN 0.322 nan 8.360 nan 0.000 0.450 145 K N 0.189 120.626 120.400 0.060 0.000 2.090 145 K HA -0.238 4.082 4.320 -0.000 0.000 0.218 145 K C 2.090 178.729 176.600 0.065 0.000 1.055 145 K CA 1.863 58.180 56.287 0.051 0.000 0.941 145 K CB -0.161 32.343 32.500 0.007 0.000 0.722 145 K HN -0.002 nan 8.250 nan 0.000 0.458 146 R N 0.394 120.934 120.500 0.067 0.000 2.115 146 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 146 R C 2.264 178.627 176.300 0.105 0.000 1.111 146 R CA 1.161 57.307 56.100 0.078 0.000 0.976 146 R CB -0.298 30.053 30.300 0.086 0.000 0.870 146 R HN 0.323 nan 8.270 nan 0.000 0.445 147 R N 0.295 120.866 120.500 0.118 0.000 2.062 147 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 147 R C 2.314 178.689 176.300 0.125 0.000 1.128 147 R CA 1.384 57.563 56.100 0.131 0.000 0.960 147 R CB -0.414 29.953 30.300 0.112 0.000 0.855 147 R HN 0.052 nan 8.270 nan 0.000 0.432 148 M N 1.686 121.351 119.600 0.108 0.000 2.144 148 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 148 M C 2.008 178.397 176.300 0.147 0.000 1.067 148 M CA 1.769 57.152 55.300 0.138 0.000 1.095 148 M CB -0.136 32.554 32.600 0.150 0.000 1.365 148 M HN -0.099 nan 8.290 nan 0.000 0.406 149 K N 0.012 120.474 120.400 0.104 0.000 2.057 149 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 149 K C 1.801 178.438 176.600 0.063 0.000 1.049 149 K CA 1.517 57.850 56.287 0.076 0.000 0.931 149 K CB -0.077 32.461 32.500 0.064 0.000 0.714 149 K HN 0.468 nan 8.250 nan 0.000 0.440 150 K N -0.154 120.294 120.400 0.080 0.000 2.148 150 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 150 K C 2.042 178.569 176.600 -0.122 0.000 1.050 150 K CA 0.894 57.234 56.287 0.088 0.000 0.942 150 K CB -0.284 32.349 32.500 0.222 0.000 0.724 150 K HN 0.128 nan 8.250 nan 0.000 0.446 151 F N 2.382 122.009 119.950 -0.538 0.000 2.069 151 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 151 F C 1.839 177.518 175.800 -0.202 0.000 1.113 151 F CA 1.354 58.848 58.000 -0.844 0.000 1.214 151 F CB -0.448 38.261 39.000 -0.485 0.000 0.978 151 F HN -0.141 nan 8.300 nan 0.000 0.474 152 L N -0.152 120.940 121.223 -0.218 0.000 2.201 152 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 152 L C 2.327 179.115 176.870 -0.137 0.000 1.105 152 L CA 1.221 55.909 54.840 -0.253 0.000 0.775 152 L CB -0.660 41.340 42.059 -0.099 0.000 0.913 152 L HN 0.199 nan 8.230 nan 0.000 0.440 153 E N -0.720 119.463 120.200 -0.028 0.000 2.072 153 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 153 E C 1.850 178.518 176.600 0.113 0.000 0.985 153 E CA 1.493 57.920 56.400 0.046 0.000 0.801 153 E CB -0.215 29.543 29.700 0.098 0.000 0.750 153 E HN 0.510 nan 8.360 nan 0.000 0.452 154 W N 1.812 123.093 121.300 -0.032 0.000 2.333 154 W HA -0.206 4.454 4.660 -0.000 0.000 0.316 154 W C 1.774 178.351 176.519 0.097 0.000 1.215 154 W CA 1.188 58.595 57.345 0.103 0.000 1.278 154 W CB -0.270 29.319 29.460 0.215 0.000 1.154 154 W HN -0.064 nan 8.180 nan 0.000 0.486 155 I N 0.710 121.117 120.570 -0.272 0.000 2.236 155 I HA -0.351 3.819 4.170 -0.000 0.000 0.249 155 I C 2.167 178.053 176.117 -0.385 0.000 1.102 155 I CA 2.129 63.066 61.300 -0.605 0.000 1.365 155 I CB -1.450 36.128 38.000 -0.704 0.000 1.051 155 I HN 0.049 nan 8.210 nan 0.000 0.420 156 S N 0.095 115.672 115.700 -0.205 0.000 2.470 156 S HA -0.013 4.457 4.470 -0.000 0.000 0.222 156 S C 1.772 176.354 174.600 -0.030 0.000 1.024 156 S CA 0.905 59.034 58.200 -0.119 0.000 0.931 156 S CB 0.164 63.308 63.200 -0.095 0.000 0.791 156 S HN 0.572 nan 8.310 nan 0.000 0.513 157 S N -0.146 115.564 115.700 0.016 0.000 2.540 157 S HA 0.220 4.690 4.470 -0.000 0.000 0.218 157 S C 0.208 174.860 174.600 0.086 0.000 0.977 157 S CA -0.563 57.673 58.200 0.060 0.000 0.918 157 S CB -0.504 62.752 63.200 0.093 0.000 0.806 157 S HN 0.499 nan 8.310 nan 0.000 0.496 158 Y N 3.808 124.058 120.300 -0.084 0.000 2.544 158 Y HA 0.327 4.877 4.550 -0.000 0.000 0.330 158 Y C -0.217 175.659 175.900 -0.040 0.000 1.136 158 Y CA 0.042 58.070 58.100 -0.121 0.000 1.417 158 Y CB 0.410 38.621 38.460 -0.415 0.000 1.229 158 Y HN -0.047 nan 8.280 nan 0.000 0.532 159 K N 5.955 126.107 120.400 -0.414 0.000 2.502 159 K HA 0.077 4.397 4.320 -0.000 0.000 0.254 159 K C 0.366 176.739 176.600 -0.380 0.000 0.947 159 K CA -0.657 55.486 56.287 -0.240 0.000 0.834 159 K CB 1.888 34.328 32.500 -0.100 0.000 1.112 159 K HN 0.762 nan 8.250 nan 0.000 0.427 160 E N 2.332 122.430 120.200 -0.170 0.000 2.147 160 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 160 E C 0.624 177.238 176.600 0.023 0.000 1.005 160 E CA 2.021 58.410 56.400 -0.019 0.000 0.810 160 E CB 0.279 30.033 29.700 0.091 0.000 0.736 160 E HN 0.492 nan 8.360 nan 0.000 0.460 161 D N 0.038 120.425 120.400 -0.021 0.000 2.120 161 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 161 D C 0.173 176.430 176.300 -0.072 0.000 0.972 161 D CA 0.805 54.787 54.000 -0.030 0.000 0.837 161 D CB -0.436 40.351 40.800 -0.022 0.000 0.989 161 D HN 0.161 nan 8.370 nan 0.000 0.469 162 D N 0.732 121.080 120.400 -0.086 0.000 2.352 162 D HA 0.024 4.663 4.640 -0.000 0.000 0.245 162 D C 0.974 177.149 176.300 -0.207 0.000 1.224 162 D CA -0.251 53.684 54.000 -0.108 0.000 0.879 162 D CB 1.224 41.985 40.800 -0.065 0.000 1.057 162 D HN -0.154 nan 8.370 nan 0.000 0.491 163 L N 3.662 124.692 121.223 -0.320 0.000 2.141 163 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 163 L C 2.135 178.816 176.870 -0.315 0.000 1.094 163 L CA 1.347 55.815 54.840 -0.620 0.000 0.763 163 L CB -0.430 41.383 42.059 -0.412 0.000 0.908 163 L HN 0.465 nan 8.230 nan 0.000 0.437 164 S N -2.811 112.812 115.700 -0.129 0.000 2.727 164 S HA -0.056 4.414 4.470 -0.000 0.000 0.226 164 S C 1.313 175.942 174.600 0.049 0.000 0.963 164 S CA 0.684 58.869 58.200 -0.025 0.000 0.950 164 S CB -1.012 62.178 63.200 -0.018 0.000 0.779 164 S HN 0.596 nan 8.310 nan 0.000 0.532 165 T N -3.022 111.583 114.554 0.085 0.000 3.084 165 T HA 0.303 4.653 4.350 -0.000 0.000 0.270 165 T C 0.918 175.825 174.700 0.344 0.000 1.008 165 T CA -0.417 61.785 62.100 0.171 0.000 0.900 165 T CB -0.630 68.290 68.868 0.086 0.000 1.084 165 T HN 0.582 nan 8.240 nan 0.000 0.538 166 H N 1.529 120.687 119.070 0.147 0.000 2.529 166 H HA 0.146 4.702 4.556 -0.000 0.000 0.277 166 H C 0.679 176.290 175.328 0.472 0.000 0.999 166 H CA 0.301 56.575 56.048 0.377 0.000 1.256 166 H CB 0.129 30.029 29.762 0.229 0.000 1.402 166 H HN 0.429 nan 8.280 nan 0.000 0.566 167 Q N -0.835 119.199 119.800 0.392 0.000 2.481 167 Q HA -0.227 4.113 4.340 -0.000 0.000 0.272 167 Q C 1.009 177.059 176.000 0.084 0.000 1.157 167 Q CA 0.272 56.194 55.803 0.198 0.000 0.935 167 Q CB -1.536 27.299 28.738 0.161 0.000 1.338 167 Q HN 0.870 nan 8.270 nan 0.000 0.494 168 G N -0.985 107.897 108.800 0.137 0.000 2.184 168 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 168 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 168 G C 0.125 175.076 174.900 0.085 0.000 0.975 168 G CA 0.511 45.658 45.100 0.079 0.000 0.642 168 G HN 0.299 nan 8.290 nan 0.000 0.536 169 L N 0.442 121.755 121.223 0.151 0.000 2.360 169 L HA 0.665 5.005 4.340 -0.000 0.000 0.271 169 L C -0.217 176.807 176.870 0.255 0.000 1.057 169 L CA -0.837 54.087 54.840 0.140 0.000 0.803 169 L CB 1.475 43.579 42.059 0.075 0.000 1.207 169 L HN 0.124 nan 8.230 nan 0.000 0.445 170 D N 1.616 122.119 120.400 0.172 0.000 2.620 170 D HA 0.242 4.882 4.640 -0.000 0.000 0.252 170 D C 0.540 176.895 176.300 0.091 0.000 1.207 170 D CA -0.409 53.693 54.000 0.171 0.000 0.884 170 D CB 1.964 42.841 40.800 0.130 0.000 1.262 170 D HN 0.387 nan 8.370 nan 0.000 0.552 171 L N 2.369 123.613 121.223 0.035 0.000 2.201 171 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 171 L C 1.547 178.422 176.870 0.008 0.000 1.105 171 L CA 0.799 55.611 54.840 -0.046 0.000 0.775 171 L CB 0.020 41.932 42.059 -0.246 0.000 0.913 171 L HN 0.377 nan 8.230 nan 0.000 0.440 172 D N 0.018 120.435 120.400 0.030 0.000 2.202 172 D HA -0.074 4.566 4.640 -0.000 0.000 0.214 172 D C 2.090 178.408 176.300 0.029 0.000 0.967 172 D CA 0.933 54.953 54.000 0.033 0.000 0.871 172 D CB 0.131 40.953 40.800 0.038 0.000 1.020 172 D HN 0.218 nan 8.370 nan 0.000 0.474 173 K N 0.355 120.775 120.400 0.034 0.000 2.228 173 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 173 K C 0.313 176.920 176.600 0.012 0.000 1.051 173 K CA 0.297 56.597 56.287 0.023 0.000 0.960 173 K CB 0.078 32.594 32.500 0.028 0.000 0.743 173 K HN 0.084 nan 8.250 nan 0.000 0.458 174 N N 1.024 119.736 118.700 0.020 0.000 2.456 174 N HA 0.047 4.787 4.740 -0.000 0.000 0.288 174 N C -0.388 175.123 175.510 0.001 0.000 1.059 174 N CA -0.375 52.678 53.050 0.005 0.000 0.946 174 N CB 1.407 39.902 38.487 0.014 0.000 1.150 174 N HN 0.039 nan 8.380 nan 0.000 0.479 175 T N -0.909 113.631 114.554 -0.023 0.000 2.726 175 T HA 0.028 4.378 4.350 -0.000 0.000 0.294 175 T C 1.162 175.840 174.700 -0.037 0.000 1.013 175 T CA -0.400 61.679 62.100 -0.035 0.000 0.996 175 T CB 0.531 69.361 68.868 -0.063 0.000 1.016 175 T HN 0.342 nan 8.240 nan 0.000 0.529 176 M N 0.253 119.817 119.600 -0.061 0.000 2.288 176 M HA 0.042 4.522 4.480 -0.000 0.000 0.266 176 M C 1.675 177.836 176.300 -0.231 0.000 1.072 176 M CA 1.236 56.462 55.300 -0.123 0.000 1.132 176 M CB -1.112 31.458 32.600 -0.051 0.000 1.386 176 M HN 0.734 nan 8.290 nan 0.000 0.432 177 D N 0.081 120.423 120.400 -0.097 0.000 2.144 177 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 177 D C 1.711 178.048 176.300 0.061 0.000 0.978 177 D CA 1.130 55.163 54.000 0.054 0.000 0.833 177 D CB 0.036 40.840 40.800 0.008 0.000 0.961 177 D HN 0.525 nan 8.370 nan 0.000 0.470 178 E N -0.309 119.882 120.200 -0.015 0.000 2.110 178 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 178 E C 2.247 178.855 176.600 0.013 0.000 0.988 178 E CA 0.601 56.995 56.400 -0.011 0.000 0.804 178 E CB 0.251 29.918 29.700 -0.055 0.000 0.745 178 E HN 0.131 nan 8.360 nan 0.000 0.458 179 V N 0.427 120.322 119.914 -0.032 0.000 2.307 179 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 179 V C 1.834 177.955 176.094 0.045 0.000 1.045 179 V CA 1.690 63.959 62.300 -0.052 0.000 1.024 179 V CB -0.680 31.154 31.823 0.019 0.000 0.651 179 V HN 0.346 nan 8.190 nan 0.000 0.449 180 Y N -1.267 119.054 120.300 0.035 0.000 2.151 180 Y HA -0.370 4.180 4.550 -0.000 0.000 0.284 180 Y C 2.511 178.410 175.900 -0.002 0.000 1.166 180 Y CA 2.257 60.329 58.100 -0.046 0.000 1.163 180 Y CB -0.413 38.003 38.460 -0.074 0.000 0.974 180 Y HN 0.308 nan 8.280 nan 0.000 0.511 181 Y N 1.223 121.558 120.300 0.057 0.000 2.242 181 Y HA -0.228 4.322 4.550 -0.000 0.000 0.291 181 Y C 2.520 178.366 175.900 -0.090 0.000 1.137 181 Y CA 1.483 59.571 58.100 -0.021 0.000 1.181 181 Y CB -0.197 38.238 38.460 -0.041 0.000 0.989 181 Y HN -0.137 nan 8.280 nan 0.000 0.527 182 K N -0.008 120.346 120.400 -0.076 0.000 2.147 182 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 182 K C 1.211 177.515 176.600 -0.495 0.000 1.049 182 K CA 1.582 57.655 56.287 -0.357 0.000 0.936 182 K CB -0.502 31.643 32.500 -0.592 0.000 0.722 182 K HN 0.459 nan 8.250 nan 0.000 0.446 183 F N -0.549 119.329 119.950 -0.121 0.000 2.695 183 F HA 0.196 4.723 4.527 0.000 0.000 0.303 183 F C 1.280 177.017 175.800 -0.104 0.000 1.091 183 F CA 0.318 58.267 58.000 -0.085 0.000 1.300 183 F CB 0.749 39.733 39.000 -0.027 0.000 1.071 183 F HN 0.205 nan 8.300 nan 0.000 0.578 184 G N 1.583 110.359 108.800 -0.040 0.000 2.160 184 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 184 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 184 G C 0.008 174.869 174.900 -0.065 0.000 1.022 184 G CA -0.337 44.697 45.100 -0.110 0.000 0.741 184 G HN 0.238 nan 8.290 nan 0.000 0.508 185 L N 0.445 121.637 121.223 -0.052 0.000 2.371 185 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 185 L C 1.381 178.156 176.870 -0.158 0.000 1.124 185 L CA -0.110 54.657 54.840 -0.123 0.000 0.816 185 L CB 0.957 42.879 42.059 -0.228 0.000 1.129 185 L HN 0.224 nan 8.230 nan 0.000 0.448 186 G N 0.760 109.468 108.800 -0.153 0.000 2.535 186 G HA2 0.122 4.082 3.960 -0.000 0.000 0.303 186 G HA3 0.122 4.082 3.960 -0.000 0.000 0.303 186 G C 0.523 175.313 174.900 -0.182 0.000 1.237 186 G CA -0.548 44.473 45.100 -0.131 0.000 0.986 186 G HN 0.647 nan 8.290 nan 0.000 0.494 187 N N -0.371 118.251 118.700 -0.130 0.000 2.364 187 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 187 N C 2.245 177.680 175.510 -0.124 0.000 1.022 187 N CA 1.104 54.076 53.050 -0.130 0.000 0.883 187 N CB 0.143 38.586 38.487 -0.075 0.000 0.965 187 N HN 0.300 nan 8.380 nan 0.000 0.438 188 S N -0.560 115.081 115.700 -0.097 0.000 2.404 188 S HA 0.011 4.481 4.470 -0.000 0.000 0.223 188 S C 1.919 176.490 174.600 -0.049 0.000 1.040 188 S CA 0.767 58.940 58.200 -0.047 0.000 0.957 188 S CB -0.188 63.001 63.200 -0.018 0.000 0.826 188 S HN 0.352 nan 8.310 nan 0.000 0.491 189 T N 3.698 118.171 114.554 -0.136 0.000 2.622 189 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 189 T C 1.878 176.153 174.700 -0.709 0.000 1.047 189 T CA 1.701 63.597 62.100 -0.340 0.000 1.159 189 T CB -0.424 68.282 68.868 -0.269 0.000 0.863 189 T HN 0.601 nan 8.240 nan 0.000 0.422 190 K N 1.546 121.555 120.400 -0.650 0.000 2.209 190 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 190 K C 2.210 178.649 176.600 -0.268 0.000 1.048 190 K CA 1.546 57.334 56.287 -0.831 0.000 0.940 190 K CB -0.205 31.350 32.500 -1.576 0.000 0.729 190 K HN 0.491 nan 8.250 nan 0.000 0.451 191 E N 1.538 121.642 120.200 -0.160 0.000 2.038 191 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 191 E C 1.975 178.624 176.600 0.082 0.000 1.000 191 E CA 1.737 58.145 56.400 0.014 0.000 0.803 191 E CB -0.260 29.406 29.700 -0.057 0.000 0.750 191 E HN 0.504 nan 8.360 nan 0.000 0.448 192 F N 0.414 120.368 119.950 0.006 0.000 2.259 192 F HA 0.061 4.588 4.527 0.000 0.000 0.298 192 F C 1.866 177.683 175.800 0.030 0.000 1.088 192 F CA 0.677 58.685 58.000 0.013 0.000 1.358 192 F CB -0.541 38.438 39.000 -0.035 0.000 1.040 192 F HN -0.012 nan 8.300 nan 0.000 0.505 193 I N 1.205 121.433 120.570 -0.569 0.000 2.286 193 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 193 I C 2.738 178.868 176.117 0.022 0.000 1.115 193 I CA 1.485 62.643 61.300 -0.236 0.000 1.392 193 I CB -1.118 36.775 38.000 -0.178 0.000 1.065 193 I HN 0.415 nan 8.210 nan 0.000 0.418 194 G N -0.559 108.310 108.800 0.115 0.000 2.417 194 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.212 194 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.212 194 G C 1.523 176.446 174.900 0.039 0.000 1.187 194 G CA 0.244 45.367 45.100 0.038 0.000 0.804 194 G HN 0.380 nan 8.290 nan 0.000 0.534 195 H N 0.181 119.289 119.070 0.064 0.000 2.470 195 H HA 0.184 4.740 4.556 -0.000 0.000 0.289 195 H C 2.494 177.852 175.328 0.050 0.000 1.033 195 H CA 0.868 56.965 56.048 0.083 0.000 1.331 195 H CB 0.450 30.270 29.762 0.097 0.000 1.414 195 H HN 0.451 nan 8.280 nan 0.000 0.545 196 A N -0.389 122.531 122.820 0.167 0.000 2.324 196 A HA 0.203 4.523 4.320 -0.000 0.000 0.220 196 A C 1.945 179.470 177.584 -0.097 0.000 1.209 196 A CA -0.113 51.989 52.037 0.108 0.000 0.918 196 A CB 0.341 19.445 19.000 0.174 0.000 0.959 196 A HN 0.130 nan 8.150 nan 0.000 0.507 197 M N -1.594 117.882 119.600 -0.206 0.000 3.058 197 M HA 0.235 4.715 4.480 -0.000 0.000 0.242 197 M C 2.256 178.414 176.300 -0.236 0.000 1.512 197 M CA 1.062 56.034 55.300 -0.547 0.000 1.274 197 M CB 0.030 32.344 32.600 -0.476 0.000 1.179 197 M HN 0.278 nan 8.290 nan 0.000 0.573 198 A N 0.356 123.052 122.820 -0.208 0.000 2.066 198 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 198 A C 1.482 178.767 177.584 -0.498 0.000 1.157 198 A CA 0.610 52.435 52.037 -0.353 0.000 0.670 198 A CB -0.483 18.277 19.000 -0.399 0.000 0.804 198 A HN 0.593 nan 8.150 nan 0.000 0.453 199 L N -3.613 117.445 121.223 -0.277 0.000 4.291 199 L HA -0.231 4.109 4.340 -0.000 0.000 0.413 199 L C -0.225 176.574 176.870 -0.118 0.000 1.162 199 L CA -0.192 54.572 54.840 -0.128 0.000 0.961 199 L CB -2.152 39.866 42.059 -0.068 0.000 2.095 199 L HN 0.626 nan 8.230 nan 0.000 0.838 200 W N 0.009 121.247 121.300 -0.104 0.000 2.148 200 W HA 0.165 4.825 4.660 0.000 0.000 0.347 200 W C 1.880 178.303 176.519 -0.159 0.000 1.288 200 W CA 0.344 57.603 57.345 -0.144 0.000 1.252 200 W CB 0.228 29.500 29.460 -0.312 0.000 1.156 200 W HN 0.178 nan 8.180 nan 0.000 0.580 201 T N -2.049 112.646 114.554 0.235 0.000 3.044 201 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 201 T C -0.032 174.705 174.700 0.061 0.000 1.081 201 T CA 0.211 62.407 62.100 0.160 0.000 1.040 201 T CB -0.396 68.611 68.868 0.231 0.000 0.962 201 T HN 0.511 nan 8.240 nan 0.000 0.506 202 N N -0.589 118.122 118.700 0.019 0.000 3.277 202 N HA 0.255 4.995 4.740 -0.000 0.000 0.278 202 N C -1.007 174.586 175.510 0.137 0.000 1.544 202 N CA -0.798 52.291 53.050 0.065 0.000 0.869 202 N CB 0.144 38.697 38.487 0.110 0.000 1.584 202 N HN -0.227 nan 8.380 nan 0.000 0.564 203 D N -0.788 119.731 120.400 0.198 0.000 2.340 203 D HA 0.037 4.677 4.640 -0.000 0.000 0.220 203 D C -0.096 176.186 176.300 -0.030 0.000 1.039 203 D CA 0.284 54.397 54.000 0.189 0.000 0.866 203 D CB -0.056 40.827 40.800 0.137 0.000 0.913 203 D HN 0.442 nan 8.370 nan 0.000 0.523 204 D N 0.535 120.922 120.400 -0.023 0.000 2.190 204 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 204 D C 1.931 178.103 176.300 -0.215 0.000 0.992 204 D CA 0.800 54.733 54.000 -0.112 0.000 0.854 204 D CB -0.474 40.269 40.800 -0.095 0.000 0.936 204 D HN 0.528 nan 8.370 nan 0.000 0.462 205 Y N 0.323 120.373 120.300 -0.417 0.000 2.315 205 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 205 Y C 1.944 177.703 175.900 -0.234 0.000 1.154 205 Y CA 0.655 58.425 58.100 -0.549 0.000 1.229 205 Y CB -0.985 36.843 38.460 -1.055 0.000 0.980 205 Y HN -0.032 nan 8.280 nan 0.000 0.540 206 L N 0.072 120.766 121.223 -0.882 0.000 2.043 206 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 206 L C 2.434 179.139 176.870 -0.276 0.000 1.075 206 L CA 1.686 56.164 54.840 -0.604 0.000 0.752 206 L CB -0.556 41.233 42.059 -0.451 0.000 0.891 206 L HN 0.328 nan 8.230 nan 0.000 0.432 207 Q N -0.815 118.853 119.800 -0.221 0.000 2.354 207 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 207 Q C 0.815 176.750 176.000 -0.108 0.000 0.933 207 Q CA 0.417 56.138 55.803 -0.137 0.000 0.901 207 Q CB -0.037 28.633 28.738 -0.113 0.000 1.007 207 Q HN 0.461 nan 8.270 nan 0.000 0.495 208 Q N 1.168 120.895 119.800 -0.121 0.000 2.443 208 Q HA 0.177 4.517 4.340 -0.000 0.000 0.232 208 Q C -2.188 173.789 176.000 -0.038 0.000 1.026 208 Q CA -1.497 54.258 55.803 -0.080 0.000 0.924 208 Q CB 0.064 28.736 28.738 -0.110 0.000 1.256 208 Q HN -0.019 nan 8.270 nan 0.000 0.519 209 P HA -0.119 nan 4.420 nan 0.000 0.271 209 P C -0.717 176.623 177.300 0.067 0.000 1.233 209 P CA 0.340 63.455 63.100 0.024 0.000 0.795 209 P CB 0.533 32.252 31.700 0.031 0.000 0.936 210 A N 1.545 124.411 122.820 0.077 0.000 1.855 210 A HA -0.130 4.190 4.320 -0.000 0.000 0.213 210 A C 2.168 179.853 177.584 0.168 0.000 1.195 210 A CA 1.575 53.693 52.037 0.135 0.000 0.610 210 A CB -1.094 17.984 19.000 0.131 0.000 0.837 210 A HN 0.449 nan 8.150 nan 0.000 0.444 211 R N 0.635 121.184 120.500 0.083 0.000 2.261 211 R HA -0.231 4.109 4.340 -0.000 0.000 0.241 211 R C -1.009 175.403 176.300 0.186 0.000 1.113 211 R CA 2.996 59.142 56.100 0.077 0.000 0.908 211 R CB -1.955 28.375 30.300 0.050 0.000 0.938 211 R HN 0.404 nan 8.270 nan 0.000 0.427 212 P HA -0.153 nan 4.420 nan 0.000 0.211 212 P C 1.305 178.819 177.300 0.356 0.000 1.181 212 P CA 2.385 65.672 63.100 0.312 0.000 0.929 212 P CB -0.297 31.663 31.700 0.434 0.000 0.789 213 S N -1.189 114.804 115.700 0.489 0.000 2.365 213 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 213 S C 1.720 176.464 174.600 0.241 0.000 1.039 213 S CA 1.351 59.820 58.200 0.448 0.000 1.033 213 S CB -1.397 62.140 63.200 0.562 0.000 0.887 213 S HN 0.130 nan 8.310 nan 0.000 0.447 214 F N 2.284 122.286 119.950 0.086 0.000 2.065 214 F HA -0.211 4.316 4.527 0.000 0.000 0.298 214 F C 2.252 177.985 175.800 -0.111 0.000 1.112 214 F CA 1.890 59.851 58.000 -0.065 0.000 1.212 214 F CB -0.383 38.502 39.000 -0.191 0.000 0.975 214 F HN 0.203 nan 8.300 nan 0.000 0.476 215 E N -0.214 120.061 120.200 0.124 0.000 2.110 215 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 215 E C 2.180 178.723 176.600 -0.094 0.000 0.988 215 E CA 1.280 57.685 56.400 0.008 0.000 0.804 215 E CB -0.132 29.623 29.700 0.092 0.000 0.745 215 E HN 0.484 nan 8.360 nan 0.000 0.458 216 R N 0.057 120.505 120.500 -0.086 0.000 2.193 216 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 216 R C 2.166 178.388 176.300 -0.129 0.000 1.055 216 R CA 0.682 56.698 56.100 -0.141 0.000 0.995 216 R CB -0.086 30.042 30.300 -0.287 0.000 0.893 216 R HN 0.245 nan 8.270 nan 0.000 0.459 217 I N 0.689 121.163 120.570 -0.161 0.000 2.339 217 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 217 I C 2.242 178.236 176.117 -0.205 0.000 1.096 217 I CA 0.399 61.603 61.300 -0.159 0.000 1.408 217 I CB -0.172 37.730 38.000 -0.163 0.000 1.092 217 I HN 0.022 nan 8.210 nan 0.000 0.423 218 L N 0.707 121.700 121.223 -0.383 0.000 2.137 218 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 218 L C 2.185 178.940 176.870 -0.193 0.000 1.085 218 L CA 1.831 56.448 54.840 -0.372 0.000 0.760 218 L CB -0.577 41.180 42.059 -0.503 0.000 0.893 218 L HN 0.178 nan 8.230 nan 0.000 0.434 219 L N -1.863 119.278 121.223 -0.138 0.000 2.044 219 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 219 L C 2.345 179.177 176.870 -0.065 0.000 1.075 219 L CA 1.702 56.490 54.840 -0.086 0.000 0.747 219 L CB -0.840 41.181 42.059 -0.063 0.000 0.903 219 L HN 0.409 nan 8.230 nan 0.000 0.435 220 Y N -0.850 119.355 120.300 -0.158 0.000 2.151 220 Y HA -0.373 4.177 4.550 -0.000 0.000 0.284 220 Y C 2.603 178.405 175.900 -0.163 0.000 1.166 220 Y CA 2.197 60.198 58.100 -0.166 0.000 1.163 220 Y CB -0.417 37.957 38.460 -0.144 0.000 0.974 220 Y HN 0.302 nan 8.280 nan 0.000 0.511 221 C N -0.025 119.317 119.300 0.071 0.000 2.466 221 C HA -0.156 4.303 4.460 -0.000 0.000 0.278 221 C C 2.595 177.528 174.990 -0.094 0.000 1.288 221 C CA 1.224 60.242 59.018 -0.000 0.000 1.722 221 C CB -1.042 26.667 27.740 -0.052 0.000 2.017 221 C HN 0.605 nan 8.230 nan 0.000 0.488 222 Q N 0.387 120.119 119.800 -0.113 0.000 2.170 222 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 222 Q C 2.380 178.297 176.000 -0.139 0.000 0.976 222 Q CA 1.596 57.326 55.803 -0.121 0.000 0.858 222 Q CB -0.162 28.509 28.738 -0.111 0.000 0.907 222 Q HN 0.623 nan 8.270 nan 0.000 0.433 223 S N 0.058 115.664 115.700 -0.157 0.000 2.368 223 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 223 S C 2.082 176.576 174.600 -0.177 0.000 1.030 223 S CA 1.277 59.380 58.200 -0.161 0.000 0.999 223 S CB -0.102 62.962 63.200 -0.227 0.000 0.844 223 S HN 0.185 nan 8.310 nan 0.000 0.459 224 V N 2.035 121.804 119.914 -0.241 0.000 2.453 224 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 224 V C 2.601 178.616 176.094 -0.131 0.000 1.048 224 V CA 1.378 63.560 62.300 -0.197 0.000 1.049 224 V CB -1.349 30.354 31.823 -0.200 0.000 0.672 224 V HN 0.506 nan 8.190 nan 0.000 0.457 225 A N -0.120 122.621 122.820 -0.133 0.000 1.940 225 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 225 A C 2.469 179.953 177.584 -0.166 0.000 1.176 225 A CA 1.814 53.777 52.037 -0.124 0.000 0.631 225 A CB -0.452 18.479 19.000 -0.115 0.000 0.814 225 A HN 0.450 nan 8.150 nan 0.000 0.446 226 R N -2.139 118.216 120.500 -0.241 0.000 2.055 226 R HA -0.019 4.321 4.340 -0.000 0.000 0.226 226 R C 1.199 177.207 176.300 -0.487 0.000 1.135 226 R CA 1.617 57.451 56.100 -0.444 0.000 0.959 226 R CB -0.239 29.642 30.300 -0.698 0.000 0.854 226 R HN 0.695 nan 8.270 nan 0.000 0.431 227 Y N -1.041 119.212 120.300 -0.079 0.000 2.467 227 Y HA 0.200 4.750 4.550 -0.000 0.000 0.250 227 Y C 1.468 177.330 175.900 -0.063 0.000 1.155 227 Y CA 0.137 58.200 58.100 -0.063 0.000 1.249 227 Y CB 1.300 39.725 38.460 -0.059 0.000 1.146 227 Y HN 0.379 nan 8.280 nan 0.000 0.524 228 G N 0.849 109.659 108.800 0.017 0.000 5.005 228 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.251 228 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.251 228 G C 1.226 176.116 174.900 -0.017 0.000 1.536 228 G CA 0.537 45.634 45.100 -0.005 0.000 1.060 228 G HN 0.329 nan 8.290 nan 0.000 0.683 229 K N 1.094 121.493 120.400 -0.002 0.000 2.186 229 K HA 0.429 4.749 4.320 -0.000 0.000 0.202 229 K C 1.212 177.789 176.600 -0.038 0.000 1.052 229 K CA 1.253 57.535 56.287 -0.008 0.000 0.965 229 K CB 0.302 32.811 32.500 0.015 0.000 0.746 229 K HN 0.904 nan 8.250 nan 0.000 0.457 230 S N -1.187 114.465 115.700 -0.080 0.000 2.672 230 S HA 0.301 4.771 4.470 -0.000 0.000 0.271 230 S C -2.692 171.720 174.600 -0.313 0.000 1.171 230 S CA -1.136 56.951 58.200 -0.189 0.000 0.817 230 S CB 1.687 64.814 63.200 -0.123 0.000 1.150 230 S HN -0.203 nan 8.310 nan 0.000 0.478 231 P HA 0.275 nan 4.420 nan 0.000 0.261 231 P C -0.868 176.113 177.300 -0.532 0.000 1.268 231 P CA 0.269 62.960 63.100 -0.683 0.000 0.833 231 P CB -0.351 30.646 31.700 -1.171 0.000 1.231 232 Y N 0.170 120.370 120.300 -0.167 0.000 2.341 232 Y HA 0.406 4.956 4.550 -0.000 0.000 0.337 232 Y C 1.040 176.882 175.900 -0.096 0.000 1.014 232 Y CA -1.110 56.917 58.100 -0.122 0.000 1.111 232 Y CB 0.867 39.199 38.460 -0.213 0.000 1.194 232 Y HN -0.261 nan 8.280 nan 0.000 0.462 233 L N 2.757 124.078 121.223 0.162 0.000 2.376 233 L HA 0.565 4.905 4.340 -0.000 0.000 0.267 233 L C -1.239 175.889 176.870 0.430 0.000 1.035 233 L CA -1.230 53.719 54.840 0.181 0.000 0.800 233 L CB 1.384 43.446 42.059 0.003 0.000 1.290 233 L HN 0.576 nan 8.230 nan 0.000 0.462 234 Y N 1.319 121.844 120.300 0.374 0.000 2.424 234 Y HA 0.347 4.897 4.550 -0.000 0.000 0.323 234 Y C -2.788 173.337 175.900 0.377 0.000 1.174 234 Y CA -2.063 56.262 58.100 0.375 0.000 1.060 234 Y CB 1.997 40.493 38.460 0.060 0.000 1.314 234 Y HN 0.232 nan 8.280 nan 0.000 0.439 235 P HA 0.175 nan 4.420 nan 0.000 0.271 235 P C -0.442 176.593 177.300 -0.442 0.000 1.216 235 P CA 0.006 62.686 63.100 -0.701 0.000 0.776 235 P CB 0.956 32.152 31.700 -0.840 0.000 0.881 236 M N 2.944 122.340 119.600 -0.341 0.000 2.238 236 M HA 0.006 4.486 4.480 -0.000 0.000 0.350 236 M C 0.304 176.463 176.300 -0.235 0.000 1.321 236 M CA 0.783 55.897 55.300 -0.310 0.000 1.097 236 M CB -0.562 31.809 32.600 -0.383 0.000 1.713 236 M HN 0.464 nan 8.290 nan 0.000 0.455 237 Y N -0.297 119.936 120.300 -0.112 0.000 4.894 237 Y HA -0.216 4.334 4.550 -0.000 0.000 0.270 237 Y C 0.730 176.556 175.900 -0.122 0.000 0.930 237 Y CA 1.298 59.339 58.100 -0.099 0.000 1.814 237 Y CB -2.166 36.233 38.460 -0.101 0.000 1.235 237 Y HN 1.104 nan 8.280 nan 0.000 0.480 238 G N -0.835 107.882 108.800 -0.138 0.000 2.434 238 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.671 238 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.671 238 G C 0.176 174.924 174.900 -0.254 0.000 1.280 238 G CA -0.509 44.461 45.100 -0.218 0.000 0.975 238 G HN 0.287 nan 8.290 nan 0.000 0.510 239 L N 1.217 122.351 121.223 -0.149 0.000 2.313 239 L HA 0.177 4.517 4.340 -0.000 0.000 0.214 239 L C 3.008 179.854 176.870 -0.040 0.000 1.119 239 L CA 1.412 56.215 54.840 -0.061 0.000 0.809 239 L CB -0.385 41.721 42.059 0.079 0.000 0.933 239 L HN 0.878 nan 8.230 nan 0.000 0.449 240 G N -0.462 108.320 108.800 -0.030 0.000 2.499 240 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.221 240 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.221 240 G C 1.425 176.275 174.900 -0.084 0.000 1.109 240 G CA 0.419 45.503 45.100 -0.026 0.000 0.749 240 G HN 0.303 nan 8.290 nan 0.000 0.568 241 E N -0.016 120.119 120.200 -0.109 0.000 2.208 241 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 241 E C 2.569 179.056 176.600 -0.188 0.000 0.988 241 E CA 0.149 56.457 56.400 -0.153 0.000 0.828 241 E CB -0.076 29.533 29.700 -0.152 0.000 0.763 241 E HN 0.457 nan 8.360 nan 0.000 0.478 242 L N 1.203 122.342 121.223 -0.140 0.000 2.056 242 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 242 L C -0.483 176.358 176.870 -0.048 0.000 1.078 242 L CA 1.230 56.005 54.840 -0.108 0.000 0.749 242 L CB -1.289 40.787 42.059 0.028 0.000 0.901 242 L HN 0.119 nan 8.230 nan 0.000 0.433 243 P HA -0.200 nan 4.420 nan 0.000 0.215 243 P C 1.251 178.255 177.300 -0.494 0.000 1.157 243 P CA 1.361 64.370 63.100 -0.152 0.000 0.863 243 P CB -0.087 31.449 31.700 -0.273 0.000 0.787 244 Q N -0.554 118.860 119.800 -0.642 0.000 2.248 244 Q HA -0.120 4.220 4.340 -0.000 0.000 0.208 244 Q C 2.346 178.103 176.000 -0.406 0.000 0.984 244 Q CA 1.748 57.220 55.803 -0.552 0.000 0.875 244 Q CB -0.842 27.685 28.738 -0.351 0.000 0.910 244 Q HN 0.355 nan 8.270 nan 0.000 0.433 245 G N -0.557 108.024 108.800 -0.364 0.000 2.426 245 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.214 245 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.214 245 G C 0.961 175.607 174.900 -0.422 0.000 1.156 245 G CA -0.022 44.857 45.100 -0.369 0.000 0.802 245 G HN 0.178 nan 8.290 nan 0.000 0.534 246 F N 1.986 121.767 119.950 -0.282 0.000 2.186 246 F HA 0.139 4.666 4.527 0.000 0.000 0.299 246 F C 2.971 178.387 175.800 -0.641 0.000 1.090 246 F CA 0.458 58.284 58.000 -0.290 0.000 1.307 246 F CB -0.531 38.379 39.000 -0.150 0.000 1.019 246 F HN 0.227 nan 8.300 nan 0.000 0.489 247 A N 0.577 122.945 122.820 -0.753 0.000 1.884 247 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 247 A C 2.364 179.607 177.584 -0.569 0.000 1.197 247 A CA 2.210 53.621 52.037 -1.043 0.000 0.637 247 A CB -0.800 17.874 19.000 -0.544 0.000 0.827 247 A HN 0.352 nan 8.150 nan 0.000 0.450 248 R N -1.438 118.782 120.500 -0.467 0.000 2.092 248 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 248 R C 2.051 178.121 176.300 -0.384 0.000 1.119 248 R CA 1.226 57.053 56.100 -0.455 0.000 0.970 248 R CB -0.478 29.400 30.300 -0.703 0.000 0.864 248 R HN 0.455 nan 8.270 nan 0.000 0.440 249 L N 0.530 121.566 121.223 -0.312 0.000 2.201 249 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 249 L C 2.253 179.194 176.870 0.119 0.000 1.105 249 L CA 1.505 56.326 54.840 -0.031 0.000 0.775 249 L CB -0.387 41.758 42.059 0.144 0.000 0.913 249 L HN 0.031 nan 8.230 nan 0.000 0.440 250 S N -1.055 114.662 115.700 0.029 0.000 2.355 250 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 250 S C 2.217 176.883 174.600 0.110 0.000 1.031 250 S CA 1.052 59.343 58.200 0.151 0.000 0.993 250 S CB -0.371 62.932 63.200 0.170 0.000 0.859 250 S HN 0.615 nan 8.310 nan 0.000 0.453 251 A N 1.791 124.608 122.820 -0.005 0.000 1.915 251 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 251 A C 2.012 179.572 177.584 -0.040 0.000 1.198 251 A CA 1.961 53.985 52.037 -0.020 0.000 0.647 251 A CB -1.005 17.948 19.000 -0.078 0.000 0.825 251 A HN 0.652 nan 8.150 nan 0.000 0.456 252 I N -2.577 117.924 120.570 -0.115 0.000 2.756 252 I HA -0.190 3.980 4.170 -0.000 0.000 0.262 252 I C 0.994 176.885 176.117 -0.377 0.000 1.225 252 I CA 1.070 62.210 61.300 -0.267 0.000 1.472 252 I CB -0.195 37.571 38.000 -0.390 0.000 1.094 252 I HN 0.409 nan 8.210 nan 0.000 0.454 253 Y N 0.351 120.680 120.300 0.050 0.000 2.696 253 Y HA 0.364 4.914 4.550 -0.000 0.000 0.260 253 Y C 1.549 177.496 175.900 0.078 0.000 1.165 253 Y CA -0.241 57.899 58.100 0.066 0.000 1.189 253 Y CB 0.282 38.789 38.460 0.079 0.000 1.180 253 Y HN 0.177 nan 8.280 nan 0.000 0.538 254 G N 0.448 109.345 108.800 0.161 0.000 2.225 254 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.267 254 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.267 254 G C 0.632 175.639 174.900 0.179 0.000 1.024 254 G CA 0.210 45.398 45.100 0.147 0.000 0.784 254 G HN 0.734 nan 8.290 nan 0.000 0.507 255 G N -1.268 107.644 108.800 0.188 0.000 2.451 255 G HA2 0.639 4.599 3.960 -0.000 0.000 0.303 255 G HA3 0.639 4.599 3.960 -0.000 0.000 0.303 255 G C -0.229 174.765 174.900 0.157 0.000 1.166 255 G CA 0.266 45.465 45.100 0.165 0.000 0.884 255 G HN 0.521 nan 8.290 nan 0.000 0.514 256 T N 1.119 115.727 114.554 0.089 0.000 2.770 256 T HA 0.360 4.710 4.350 -0.000 0.000 0.283 256 T C -0.795 173.977 174.700 0.120 0.000 0.988 256 T CA -0.000 62.155 62.100 0.092 0.000 0.957 256 T CB 0.671 69.546 68.868 0.012 0.000 0.930 256 T HN 0.357 nan 8.240 nan 0.000 0.443 257 Y N 2.373 122.675 120.300 0.003 0.000 2.307 257 Y HA 0.543 5.093 4.550 0.000 0.000 0.324 257 Y C 0.740 176.636 175.900 -0.007 0.000 1.238 257 Y CA -0.856 57.261 58.100 0.029 0.000 1.280 257 Y CB 1.144 39.641 38.460 0.063 0.000 1.248 257 Y HN 0.274 nan 8.280 nan 0.000 0.508 258 M N 4.907 124.538 119.600 0.051 0.000 2.150 258 M HA 0.196 4.676 4.480 -0.000 0.000 0.255 258 M C -1.576 174.699 176.300 -0.041 0.000 0.963 258 M CA -0.687 54.602 55.300 -0.018 0.000 1.033 258 M CB 1.111 33.654 32.600 -0.094 0.000 2.007 258 M HN 0.447 nan 8.290 nan 0.000 0.462 259 L N 1.161 122.350 121.223 -0.057 0.000 2.473 259 L HA 0.207 4.547 4.340 -0.000 0.000 0.265 259 L C 1.106 177.934 176.870 -0.070 0.000 1.243 259 L CA 0.063 54.836 54.840 -0.111 0.000 0.822 259 L CB -0.142 41.836 42.059 -0.135 0.000 1.101 259 L HN 0.586 nan 8.230 nan 0.000 0.507 260 D N 0.179 120.535 120.400 -0.074 0.000 3.137 260 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 260 D C -0.577 175.706 176.300 -0.029 0.000 1.270 260 D CA 0.832 54.800 54.000 -0.052 0.000 0.716 260 D CB -0.449 40.316 40.800 -0.057 0.000 0.891 260 D HN 0.723 nan 8.370 nan 0.000 0.396 261 T N 2.982 117.524 114.554 -0.021 0.000 3.428 261 T HA 0.289 4.639 4.350 -0.000 0.000 0.301 261 T C -2.474 172.223 174.700 -0.005 0.000 1.323 261 T CA -1.001 61.092 62.100 -0.011 0.000 1.647 261 T CB 1.424 70.279 68.868 -0.022 0.000 0.871 261 T HN 0.081 nan 8.240 nan 0.000 0.627 262 P HA 0.061 nan 4.420 nan 0.000 0.264 262 P C -0.091 177.211 177.300 0.003 0.000 1.179 262 P CA -0.352 62.759 63.100 0.019 0.000 0.763 262 P CB 0.462 32.170 31.700 0.014 0.000 0.806 263 I N 4.034 124.599 120.570 -0.008 0.000 2.379 263 I HA -0.006 4.164 4.170 -0.000 0.000 0.290 263 I C 1.296 177.400 176.117 -0.021 0.000 1.063 263 I CA 0.512 61.788 61.300 -0.039 0.000 1.351 263 I CB 0.526 38.460 38.000 -0.110 0.000 1.410 263 I HN 0.404 nan 8.210 nan 0.000 0.505 264 D N 4.806 125.198 120.400 -0.014 0.000 2.120 264 D HA 0.005 4.645 4.640 -0.000 0.000 0.202 264 D C 0.635 176.923 176.300 -0.019 0.000 0.972 264 D CA 1.173 55.166 54.000 -0.012 0.000 0.837 264 D CB 0.784 41.579 40.800 -0.008 0.000 0.989 264 D HN 0.575 nan 8.370 nan 0.000 0.469 265 E N -0.257 119.927 120.200 -0.026 0.000 2.375 265 E HA 0.312 4.662 4.350 -0.000 0.000 0.280 265 E C -1.624 174.944 176.600 -0.052 0.000 0.972 265 E CA -0.467 55.917 56.400 -0.026 0.000 0.782 265 E CB 2.836 32.529 29.700 -0.011 0.000 1.229 265 E HN -0.291 nan 8.360 nan 0.000 0.439 266 V N 3.807 123.683 119.914 -0.062 0.000 2.427 266 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 266 V C -0.033 175.859 176.094 -0.336 0.000 1.034 266 V CA -0.635 61.565 62.300 -0.168 0.000 0.893 266 V CB 1.039 32.768 31.823 -0.157 0.000 0.982 266 V HN 0.501 nan 8.190 nan 0.000 0.452 267 L N 5.389 126.343 121.223 -0.448 0.000 2.307 267 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 267 L C -0.930 175.575 176.870 -0.609 0.000 1.023 267 L CA -0.472 54.126 54.840 -0.404 0.000 0.810 267 L CB 1.199 43.095 42.059 -0.272 0.000 1.231 267 L HN 0.576 nan 8.230 nan 0.000 0.423 268 Y N 1.232 121.492 120.300 -0.066 0.000 2.621 268 Y HA 0.465 5.015 4.550 -0.000 0.000 0.334 268 Y C 0.194 176.066 175.900 -0.048 0.000 1.074 268 Y CA -1.336 56.744 58.100 -0.034 0.000 1.149 268 Y CB 0.880 39.365 38.460 0.041 0.000 1.302 268 Y HN 0.328 nan 8.280 nan 0.000 0.501 269 K N 1.136 121.622 120.400 0.142 0.000 2.276 269 K HA 0.109 4.429 4.320 -0.000 0.000 0.259 269 K C 0.511 177.160 176.600 0.080 0.000 1.001 269 K CA -0.229 56.102 56.287 0.075 0.000 0.927 269 K CB 0.747 33.282 32.500 0.057 0.000 0.969 269 K HN 0.604 nan 8.250 nan 0.000 0.490 270 K N 1.547 121.973 120.400 0.043 0.000 1.995 270 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 270 K C 1.294 177.905 176.600 0.017 0.000 1.041 270 K CA 1.545 57.851 56.287 0.031 0.000 0.942 270 K CB -0.150 32.361 32.500 0.017 0.000 0.731 270 K HN 0.478 nan 8.250 nan 0.000 0.439 271 D N 0.192 120.600 120.400 0.013 0.000 2.202 271 D HA -0.076 4.564 4.640 -0.000 0.000 0.214 271 D C 1.888 178.193 176.300 0.007 0.000 0.967 271 D CA 1.395 55.398 54.000 0.005 0.000 0.871 271 D CB -0.712 40.090 40.800 0.004 0.000 1.020 271 D HN 0.212 nan 8.370 nan 0.000 0.474 272 T N -0.632 113.932 114.554 0.016 0.000 2.946 272 T HA -0.012 4.338 4.350 -0.000 0.000 0.271 272 T C 1.573 176.291 174.700 0.029 0.000 1.104 272 T CA 2.008 64.120 62.100 0.021 0.000 1.114 272 T CB -0.486 68.397 68.868 0.025 0.000 0.867 272 T HN 0.354 nan 8.240 nan 0.000 0.513 273 G N 1.042 109.866 108.800 0.040 0.000 2.168 273 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 273 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 273 G C 0.504 175.468 174.900 0.107 0.000 0.977 273 G CA 0.981 46.103 45.100 0.036 0.000 0.659 273 G HN 0.625 nan 8.290 nan 0.000 0.533 274 K N -1.226 119.257 120.400 0.138 0.000 2.981 274 K HA 0.597 4.917 4.320 -0.000 0.000 0.308 274 K C 0.092 176.900 176.600 0.347 0.000 1.089 274 K CA 0.197 56.594 56.287 0.184 0.000 1.362 274 K CB 0.256 32.833 32.500 0.129 0.000 1.631 274 K HN 0.334 nan 8.250 nan 0.000 0.547 275 F N 0.276 120.288 119.950 0.103 0.000 2.569 275 F HA 0.192 4.719 4.527 -0.000 0.000 0.312 275 F C 0.433 176.245 175.800 0.020 0.000 1.109 275 F CA -0.399 57.630 58.000 0.048 0.000 0.919 275 F CB 1.993 41.002 39.000 0.016 0.000 1.211 275 F HN 0.463 nan 8.300 nan 0.000 0.446 276 E N 2.902 122.635 120.200 -0.778 0.000 2.357 276 E HA 0.466 4.816 4.350 -0.000 0.000 0.202 276 E C 0.429 176.541 176.600 -0.814 0.000 0.855 276 E CA 0.435 56.498 56.400 -0.563 0.000 1.048 276 E CB 1.058 30.579 29.700 -0.298 0.000 1.037 276 E HN 0.926 nan 8.360 nan 0.000 0.499 277 G N -0.052 108.052 108.800 -1.160 0.000 2.364 277 G HA2 0.383 4.343 3.960 -0.000 0.000 0.286 277 G HA3 0.383 4.343 3.960 -0.000 0.000 0.286 277 G C -1.448 173.220 174.900 -0.387 0.000 1.241 277 G CA -0.159 44.543 45.100 -0.664 0.000 0.887 277 G HN 0.279 nan 8.290 nan 0.000 0.484 278 V N -2.376 117.495 119.914 -0.071 0.000 3.114 278 V HA 0.902 5.022 4.120 -0.000 0.000 0.308 278 V C -0.776 175.334 176.094 0.028 0.000 1.168 278 V CA -1.190 61.113 62.300 0.005 0.000 1.015 278 V CB 1.865 33.743 31.823 0.092 0.000 1.050 278 V HN 1.034 nan 8.190 nan 0.000 0.433 279 K N 1.843 122.244 120.400 0.001 0.000 2.450 279 K HA 0.769 5.089 4.320 -0.000 0.000 0.257 279 K C -0.300 176.314 176.600 0.025 0.000 0.953 279 K CA 0.108 56.388 56.287 -0.012 0.000 0.844 279 K CB 1.722 34.195 32.500 -0.046 0.000 1.103 279 K HN 1.205 nan 8.250 nan 0.000 0.429 280 T N -0.194 114.400 114.554 0.066 0.000 2.910 280 T HA 0.281 4.631 4.350 -0.000 0.000 0.287 280 T C 0.654 175.388 174.700 0.056 0.000 1.050 280 T CA -0.947 61.204 62.100 0.085 0.000 1.011 280 T CB 1.196 70.173 68.868 0.181 0.000 1.195 280 T HN 0.648 nan 8.240 nan 0.000 0.540 281 K N 0.054 120.484 120.400 0.050 0.000 2.589 281 K HA 0.180 4.500 4.320 -0.000 0.000 0.192 281 K C 0.652 177.282 176.600 0.049 0.000 1.029 281 K CA 0.719 57.026 56.287 0.033 0.000 1.031 281 K CB -0.487 32.026 32.500 0.022 0.000 0.821 281 K HN 0.558 nan 8.250 nan 0.000 0.502 282 L N 0.216 121.499 121.223 0.099 0.000 3.069 282 L HA 0.367 4.707 4.340 -0.000 0.000 0.271 282 L C 0.467 177.386 176.870 0.083 0.000 1.201 282 L CA -0.198 54.718 54.840 0.127 0.000 1.015 282 L CB 1.104 43.281 42.059 0.197 0.000 1.371 282 L HN 0.531 nan 8.230 nan 0.000 0.574 283 G N -0.491 108.275 108.800 -0.057 0.000 2.293 283 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.282 283 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.282 283 G C -1.010 173.599 174.900 -0.484 0.000 1.299 283 G CA -0.698 44.201 45.100 -0.335 0.000 1.018 283 G HN -0.219 nan 8.290 nan 0.000 0.478 284 T N 0.853 114.998 114.554 -0.681 0.000 2.841 284 T HA 0.688 5.038 4.350 -0.000 0.000 0.285 284 T C -1.101 173.212 174.700 -0.644 0.000 0.991 284 T CA -0.078 61.725 62.100 -0.494 0.000 0.966 284 T CB 0.630 69.350 68.868 -0.248 0.000 0.962 284 T HN 0.479 nan 8.240 nan 0.000 0.438 285 F N 2.081 122.037 119.950 0.009 0.000 2.522 285 F HA 0.641 5.168 4.527 -0.000 0.000 0.324 285 F C 0.497 176.317 175.800 0.033 0.000 1.077 285 F CA -1.170 56.873 58.000 0.070 0.000 0.944 285 F CB 1.746 40.837 39.000 0.151 0.000 1.175 285 F HN 0.136 nan 8.300 nan 0.000 0.468 286 K N 1.798 122.340 120.400 0.237 0.000 2.397 286 K HA 0.906 5.226 4.320 -0.000 0.000 0.253 286 K C -1.349 175.352 176.600 0.168 0.000 0.932 286 K CA -1.002 55.337 56.287 0.085 0.000 0.795 286 K CB 2.476 34.976 32.500 -0.000 0.000 1.159 286 K HN 0.739 nan 8.250 nan 0.000 0.424 287 A N 3.292 126.190 122.820 0.131 0.000 2.540 287 A HA 0.447 4.767 4.320 -0.000 0.000 0.297 287 A C -2.508 175.223 177.584 0.246 0.000 1.056 287 A CA -1.318 50.852 52.037 0.222 0.000 0.700 287 A CB 1.155 20.334 19.000 0.299 0.000 1.280 287 A HN 0.416 nan 8.150 nan 0.000 0.398 288 P HA -0.109 nan 4.420 nan 0.000 0.217 288 P C 0.155 177.664 177.300 0.348 0.000 1.158 288 P CA 1.816 65.038 63.100 0.202 0.000 0.887 288 P CB -0.280 31.495 31.700 0.126 0.000 0.792 289 L N -5.416 115.986 121.223 0.297 0.000 2.388 289 L HA 0.761 5.101 4.340 -0.000 0.000 0.264 289 L C -0.721 176.115 176.870 -0.058 0.000 0.998 289 L CA -1.150 53.799 54.840 0.182 0.000 0.817 289 L CB 1.469 43.629 42.059 0.168 0.000 1.338 289 L HN -0.355 nan 8.230 nan 0.000 0.414 290 V N 2.796 122.461 119.914 -0.414 0.000 2.815 290 V HA 0.694 4.814 4.120 -0.000 0.000 0.314 290 V C -0.748 175.202 176.094 -0.239 0.000 1.064 290 V CA -0.554 61.442 62.300 -0.506 0.000 0.952 290 V CB 2.133 33.322 31.823 -1.056 0.000 1.020 290 V HN 0.758 nan 8.190 nan 0.000 0.439 291 I N 5.230 125.680 120.570 -0.200 0.000 2.466 291 I HA 0.861 5.031 4.170 -0.000 0.000 0.289 291 I C -0.112 175.939 176.117 -0.111 0.000 1.026 291 I CA -0.325 60.900 61.300 -0.125 0.000 1.078 291 I CB 1.738 39.662 38.000 -0.126 0.000 1.249 291 I HN 0.830 nan 8.210 nan 0.000 0.429 292 A N 4.158 126.959 122.820 -0.032 0.000 2.564 292 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 292 A C -2.006 175.665 177.584 0.145 0.000 1.102 292 A CA -0.713 51.385 52.037 0.101 0.000 0.660 292 A CB 1.561 20.708 19.000 0.245 0.000 1.283 292 A HN 0.704 nan 8.150 nan 0.000 0.430 293 D N -0.540 120.007 120.400 0.245 0.000 2.268 293 D HA 0.580 5.220 4.640 -0.000 0.000 0.249 293 D C -2.219 174.137 176.300 0.094 0.000 1.008 293 D CA -1.919 52.146 54.000 0.108 0.000 0.939 293 D CB 0.757 41.585 40.800 0.046 0.000 1.170 293 D HN 0.038 nan 8.370 nan 0.000 0.468 294 P HA -0.210 nan 4.420 nan 0.000 0.219 294 P C 0.843 178.065 177.300 -0.130 0.000 1.151 294 P CA 2.064 65.138 63.100 -0.042 0.000 0.850 294 P CB -0.232 31.415 31.700 -0.089 0.000 0.784 295 T N -6.363 108.058 114.554 -0.222 0.000 3.235 295 T HA 0.080 4.430 4.350 -0.000 0.000 0.251 295 T C 0.813 175.251 174.700 -0.436 0.000 1.060 295 T CA 0.177 62.076 62.100 -0.335 0.000 0.949 295 T CB -0.721 67.929 68.868 -0.364 0.000 1.020 295 T HN 0.074 nan 8.240 nan 0.000 0.564 296 Y N -0.143 120.135 120.300 -0.036 0.000 2.535 296 Y HA 0.470 5.020 4.550 -0.000 0.000 0.264 296 Y C 0.410 176.091 175.900 -0.365 0.000 1.087 296 Y CA -1.402 56.598 58.100 -0.166 0.000 1.285 296 Y CB 0.556 38.947 38.460 -0.114 0.000 1.200 296 Y HN 0.263 nan 8.280 nan 0.000 0.514 297 F N 0.997 120.989 119.950 0.070 0.000 2.597 297 F HA 0.398 4.925 4.527 -0.000 0.000 0.336 297 F C -1.874 173.912 175.800 -0.023 0.000 1.432 297 F CA -2.741 55.282 58.000 0.037 0.000 1.120 297 F CB 0.509 39.534 39.000 0.041 0.000 1.253 297 F HN -0.138 nan 8.300 nan 0.000 0.546 298 P HA -0.253 nan 4.420 nan 0.000 0.217 298 P C 1.493 178.804 177.300 0.017 0.000 1.148 298 P CA 1.653 64.725 63.100 -0.047 0.000 0.828 298 P CB 0.219 31.854 31.700 -0.109 0.000 0.783 299 E N 1.097 121.333 120.200 0.059 0.000 2.268 299 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 299 E C 1.226 177.875 176.600 0.082 0.000 0.995 299 E CA 1.109 57.548 56.400 0.066 0.000 0.836 299 E CB -0.607 29.131 29.700 0.064 0.000 0.763 299 E HN 0.277 nan 8.360 nan 0.000 0.491 300 K N 0.052 120.524 120.400 0.120 0.000 2.410 300 K HA 0.204 4.524 4.320 -0.000 0.000 0.200 300 K C -0.481 176.151 176.600 0.053 0.000 1.023 300 K CA -0.095 56.239 56.287 0.078 0.000 1.149 300 K CB 0.381 32.922 32.500 0.068 0.000 0.859 300 K HN 0.066 nan 8.250 nan 0.000 0.514 301 C N 2.303 121.645 119.300 0.070 0.000 2.431 301 C HA 0.283 4.743 4.460 -0.000 0.000 0.321 301 C C -0.159 174.919 174.990 0.146 0.000 1.202 301 C CA -1.372 57.699 59.018 0.089 0.000 1.398 301 C CB 1.088 28.872 27.740 0.073 0.000 2.047 301 C HN 0.400 nan 8.230 nan 0.000 0.465 302 K N 1.489 121.977 120.400 0.148 0.000 2.095 302 K HA 0.631 4.951 4.320 -0.000 0.000 0.252 302 K C 0.121 176.836 176.600 0.193 0.000 0.977 302 K CA -0.105 56.276 56.287 0.156 0.000 0.900 302 K CB 1.234 33.781 32.500 0.078 0.000 1.060 302 K HN 0.517 nan 8.250 nan 0.000 0.449 303 S N -0.003 115.760 115.700 0.105 0.000 2.584 303 S HA -0.019 4.451 4.470 -0.000 0.000 0.270 303 S C 1.014 175.560 174.600 -0.091 0.000 1.346 303 S CA 0.063 58.179 58.200 -0.139 0.000 1.018 303 S CB 0.385 63.471 63.200 -0.191 0.000 0.899 303 S HN 0.754 nan 8.310 nan 0.000 0.542 304 T N 0.477 114.945 114.554 -0.143 0.000 3.065 304 T HA 0.409 4.759 4.350 -0.000 0.000 0.252 304 T C 1.422 176.080 174.700 -0.069 0.000 1.099 304 T CA 0.727 62.782 62.100 -0.075 0.000 1.063 304 T CB -0.105 68.726 68.868 -0.062 0.000 0.948 304 T HN 1.473 nan 8.240 nan 0.000 0.506 305 G N 0.930 109.670 108.800 -0.101 0.000 2.349 305 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.213 305 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.213 305 G C -0.048 174.806 174.900 -0.078 0.000 1.044 305 G CA -0.241 44.816 45.100 -0.073 0.000 0.633 305 G HN 0.650 nan 8.290 nan 0.000 0.506 306 Q N 0.605 120.356 119.800 -0.082 0.000 2.293 306 Q HA 0.704 5.044 4.340 -0.000 0.000 0.251 306 Q C 0.072 176.020 176.000 -0.087 0.000 0.930 306 Q CA -0.009 55.757 55.803 -0.062 0.000 0.893 306 Q CB 0.949 29.664 28.738 -0.037 0.000 1.215 306 Q HN 0.430 nan 8.270 nan 0.000 0.425 307 R N 0.873 121.343 120.500 -0.051 0.000 2.513 307 R HA 0.464 4.804 4.340 -0.000 0.000 0.301 307 R C -1.385 174.912 176.300 -0.005 0.000 0.968 307 R CA -0.633 55.444 56.100 -0.039 0.000 0.872 307 R CB 2.040 32.323 30.300 -0.028 0.000 1.177 307 R HN 0.384 nan 8.270 nan 0.000 0.444 308 V N 5.500 125.420 119.914 0.009 0.000 2.427 308 V HA 0.461 4.581 4.120 -0.000 0.000 0.286 308 V C -0.072 176.049 176.094 0.044 0.000 1.034 308 V CA -0.664 61.651 62.300 0.026 0.000 0.893 308 V CB 1.289 33.128 31.823 0.027 0.000 0.982 308 V HN 0.725 nan 8.190 nan 0.000 0.452 309 I N 7.037 127.632 120.570 0.042 0.000 2.577 309 I HA 0.593 4.763 4.170 -0.000 0.000 0.300 309 I C -0.049 176.097 176.117 0.048 0.000 0.990 309 I CA -0.630 60.705 61.300 0.057 0.000 1.283 309 I CB 0.771 38.803 38.000 0.053 0.000 1.411 309 I HN 0.673 nan 8.210 nan 0.000 0.515 310 R N 5.981 126.519 120.500 0.063 0.000 2.631 310 R HA 0.442 4.782 4.340 -0.000 0.000 0.289 310 R C -1.198 175.118 176.300 0.026 0.000 1.303 310 R CA -0.671 55.451 56.100 0.037 0.000 0.989 310 R CB 1.734 32.061 30.300 0.045 0.000 1.208 310 R HN 0.695 nan 8.270 nan 0.000 0.461 311 A N 4.218 127.065 122.820 0.046 0.000 2.363 311 A HA 0.511 4.831 4.320 -0.000 0.000 0.270 311 A C 0.101 177.703 177.584 0.031 0.000 1.121 311 A CA -0.232 51.862 52.037 0.095 0.000 0.800 311 A CB 0.344 19.537 19.000 0.323 0.000 1.052 311 A HN 0.704 nan 8.150 nan 0.000 0.493 312 I N 3.051 123.614 120.570 -0.012 0.000 2.464 312 I HA 0.177 4.347 4.170 -0.000 0.000 0.277 312 I C -0.625 175.545 176.117 0.088 0.000 1.040 312 I CA -0.325 60.960 61.300 -0.025 0.000 1.153 312 I CB 0.817 38.712 38.000 -0.174 0.000 1.274 312 I HN 0.594 nan 8.210 nan 0.000 0.469 313 C N 5.991 125.366 119.300 0.124 0.000 2.382 313 C HA 0.614 5.073 4.460 -0.000 0.000 0.363 313 C C 0.356 175.444 174.990 0.162 0.000 1.213 313 C CA -0.719 58.395 59.018 0.160 0.000 2.363 313 C CB 0.830 28.671 27.740 0.168 0.000 2.397 313 C HN 0.534 nan 8.230 nan 0.000 0.573 314 I N 1.755 122.446 120.570 0.203 0.000 2.465 314 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 314 I C -0.696 175.584 176.117 0.273 0.000 1.014 314 I CA -0.217 61.245 61.300 0.270 0.000 1.093 314 I CB 1.218 39.404 38.000 0.310 0.000 1.267 314 I HN 0.456 nan 8.210 nan 0.000 0.431 315 L N 5.438 126.826 121.223 0.275 0.000 2.354 315 L HA 0.510 4.850 4.340 -0.000 0.000 0.269 315 L C 0.649 177.654 176.870 0.225 0.000 1.005 315 L CA -0.807 54.096 54.840 0.106 0.000 0.819 315 L CB 1.636 43.581 42.059 -0.190 0.000 1.311 315 L HN 0.464 nan 8.230 nan 0.000 0.423 316 N N 0.165 118.929 118.700 0.106 0.000 2.457 316 N HA -0.026 4.714 4.740 -0.000 0.000 0.180 316 N C -0.013 175.563 175.510 0.111 0.000 1.050 316 N CA 0.590 53.663 53.050 0.039 0.000 0.906 316 N CB -0.044 38.504 38.487 0.102 0.000 0.968 316 N HN 0.638 nan 8.380 nan 0.000 0.445 317 H N -1.738 117.401 119.070 0.114 0.000 2.907 317 H HA 0.523 5.079 4.556 -0.000 0.000 0.361 317 H C -3.096 172.013 175.328 -0.365 0.000 1.194 317 H CA -2.119 53.933 56.048 0.006 0.000 1.152 317 H CB 0.969 30.709 29.762 -0.036 0.000 1.867 317 H HN -0.252 nan 8.280 nan 0.000 0.561 318 P HA 0.068 nan 4.420 nan 0.000 0.277 318 P C 0.047 177.126 177.300 -0.367 0.000 1.240 318 P CA -0.609 61.945 63.100 -0.910 0.000 0.798 318 P CB 0.876 32.299 31.700 -0.461 0.000 0.979 319 V N 4.471 124.152 119.914 -0.389 0.000 2.540 319 V HA 0.018 4.138 4.120 -0.000 0.000 0.297 319 V C -1.811 174.207 176.094 -0.127 0.000 1.024 319 V CA -0.775 61.413 62.300 -0.186 0.000 1.105 319 V CB -0.635 31.074 31.823 -0.189 0.000 0.938 319 V HN 0.598 nan 8.190 nan 0.000 0.482 320 P HA -0.004 nan 4.420 nan 0.000 0.266 320 P C 0.317 177.555 177.300 -0.103 0.000 1.186 320 P CA 0.443 63.507 63.100 -0.059 0.000 0.767 320 P CB 0.003 31.686 31.700 -0.029 0.000 0.820 321 N N -0.887 117.760 118.700 -0.088 0.000 2.740 321 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 321 N C 0.051 175.497 175.510 -0.108 0.000 1.062 321 N CA 1.140 54.141 53.050 -0.081 0.000 0.704 321 N CB -1.734 36.696 38.487 -0.095 0.000 0.968 321 N HN 0.585 nan 8.380 nan 0.000 0.547 322 T N -5.625 108.846 114.554 -0.137 0.000 3.111 322 T HA 0.347 4.697 4.350 -0.000 0.000 0.284 322 T C 0.522 175.220 174.700 -0.004 0.000 0.983 322 T CA 0.326 62.300 62.100 -0.210 0.000 0.900 322 T CB 0.727 69.382 68.868 -0.354 0.000 1.132 322 T HN 0.138 nan 8.240 nan 0.000 0.531 323 S N 2.742 118.452 115.700 0.017 0.000 3.635 323 S HA -0.193 4.277 4.470 -0.000 0.000 0.328 323 S C 0.290 174.901 174.600 0.018 0.000 1.135 323 S CA 0.702 58.922 58.200 0.033 0.000 0.942 323 S CB -2.173 61.070 63.200 0.072 0.000 0.930 323 S HN 0.871 nan 8.310 nan 0.000 0.512 324 N N -1.363 117.328 118.700 -0.015 0.000 2.714 324 N HA -0.235 4.505 4.740 -0.000 0.000 0.253 324 N C -0.024 175.505 175.510 0.030 0.000 1.024 324 N CA 0.716 53.760 53.050 -0.011 0.000 0.726 324 N CB -1.154 37.344 38.487 0.018 0.000 0.908 324 N HN 0.825 nan 8.380 nan 0.000 0.542 325 A N 0.844 123.669 122.820 0.009 0.000 2.388 325 A HA 0.211 4.531 4.320 -0.000 0.000 0.257 325 A C 1.324 178.995 177.584 0.146 0.000 1.095 325 A CA 0.075 52.149 52.037 0.061 0.000 0.791 325 A CB 0.424 19.447 19.000 0.037 0.000 1.029 325 A HN 0.413 nan 8.150 nan 0.000 0.489 326 D N 0.150 120.653 120.400 0.172 0.000 2.347 326 D HA 0.040 4.680 4.640 -0.000 0.000 0.215 326 D C 0.229 176.670 176.300 0.235 0.000 0.976 326 D CA 0.998 55.141 54.000 0.239 0.000 0.884 326 D CB -0.180 40.691 40.800 0.118 0.000 0.915 326 D HN 0.644 nan 8.370 nan 0.000 0.526 327 S N -0.849 114.946 115.700 0.158 0.000 2.579 327 S HA 0.555 5.025 4.470 -0.000 0.000 0.290 327 S C -0.963 173.640 174.600 0.005 0.000 1.123 327 S CA -1.102 57.154 58.200 0.092 0.000 0.894 327 S CB 0.433 63.692 63.200 0.099 0.000 1.095 327 S HN 0.486 nan 8.310 nan 0.000 0.450 328 L N -0.748 120.463 121.223 -0.019 0.000 2.720 328 L HA 0.776 5.116 4.340 -0.000 0.000 0.261 328 L C -1.200 175.720 176.870 0.082 0.000 1.046 328 L CA -1.047 53.791 54.840 -0.003 0.000 0.886 328 L CB 1.838 43.914 42.059 0.029 0.000 1.493 328 L HN 0.840 nan 8.230 nan 0.000 0.407 329 Q N 1.204 121.101 119.800 0.163 0.000 2.316 329 Q HA 0.688 5.028 4.340 -0.000 0.000 0.264 329 Q C -1.591 174.553 176.000 0.240 0.000 0.987 329 Q CA -0.678 55.286 55.803 0.267 0.000 0.852 329 Q CB 1.941 30.831 28.738 0.254 0.000 1.287 329 Q HN 0.693 nan 8.270 nan 0.000 0.448 330 I N 5.310 125.987 120.570 0.178 0.000 2.339 330 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 330 I C -0.292 175.899 176.117 0.125 0.000 0.994 330 I CA -0.686 60.716 61.300 0.170 0.000 1.191 330 I CB 1.254 39.321 38.000 0.112 0.000 1.343 330 I HN 0.574 nan 8.210 nan 0.000 0.458 331 I N 7.217 127.867 120.570 0.133 0.000 2.312 331 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 331 I C -0.076 176.057 176.117 0.025 0.000 1.008 331 I CA -0.451 60.861 61.300 0.020 0.000 1.226 331 I CB 1.253 39.286 38.000 0.056 0.000 1.371 331 I HN 0.418 nan 8.210 nan 0.000 0.468 332 I N 9.109 129.618 120.570 -0.101 0.000 2.307 332 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 332 I C -2.253 173.791 176.117 -0.121 0.000 1.054 332 I CA -1.922 59.307 61.300 -0.118 0.000 1.218 332 I CB 0.680 38.453 38.000 -0.377 0.000 1.398 332 I HN 0.191 nan 8.210 nan 0.000 0.475 333 P HA 0.014 nan 4.420 nan 0.000 0.269 333 P C 0.492 177.746 177.300 -0.077 0.000 1.209 333 P CA -0.296 62.742 63.100 -0.102 0.000 0.776 333 P CB 0.552 32.072 31.700 -0.300 0.000 0.876 334 Q N 1.514 121.297 119.800 -0.028 0.000 2.061 334 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 334 Q C 1.683 177.680 176.000 -0.004 0.000 0.984 334 Q CA 2.335 58.141 55.803 0.004 0.000 0.846 334 Q CB -1.232 27.552 28.738 0.077 0.000 0.902 334 Q HN 0.487 nan 8.270 nan 0.000 0.421 335 S N 0.479 116.171 115.700 -0.014 0.000 2.442 335 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 335 S C 1.875 176.486 174.600 0.018 0.000 1.007 335 S CA 0.883 59.083 58.200 0.001 0.000 0.965 335 S CB -0.130 63.065 63.200 -0.009 0.000 0.773 335 S HN 0.322 nan 8.310 nan 0.000 0.504 336 Q N 0.393 120.215 119.800 0.036 0.000 2.436 336 Q HA 0.247 4.586 4.340 -0.000 0.000 0.209 336 Q C 1.343 177.416 176.000 0.120 0.000 0.965 336 Q CA 0.709 56.585 55.803 0.120 0.000 0.910 336 Q CB -0.173 28.729 28.738 0.274 0.000 0.980 336 Q HN 0.604 nan 8.270 nan 0.000 0.491 337 L N -1.187 120.060 121.223 0.039 0.000 3.184 337 L HA 0.274 4.614 4.340 -0.000 0.000 0.283 337 L C 0.323 177.196 176.870 0.005 0.000 1.218 337 L CA -0.139 54.708 54.840 0.013 0.000 1.028 337 L CB 0.863 42.886 42.059 -0.060 0.000 1.400 337 L HN 0.156 nan 8.230 nan 0.000 0.591 338 G N 1.719 110.526 108.800 0.012 0.000 2.370 338 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.295 338 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.295 338 G C -0.098 174.805 174.900 0.005 0.000 1.045 338 G CA 0.134 45.240 45.100 0.011 0.000 1.199 338 G HN 0.377 nan 8.290 nan 0.000 0.513 339 R N -1.169 119.335 120.500 0.008 0.000 2.855 339 R HA 0.573 4.913 4.340 -0.000 0.000 0.266 339 R C 0.762 177.078 176.300 0.027 0.000 1.034 339 R CA -0.977 55.128 56.100 0.008 0.000 0.944 339 R CB 1.231 31.527 30.300 -0.006 0.000 1.219 339 R HN 0.134 nan 8.270 nan 0.000 0.474 340 K N -0.087 120.331 120.400 0.031 0.000 2.353 340 K HA 0.143 4.463 4.320 -0.000 0.000 0.195 340 K C -0.216 176.424 176.600 0.067 0.000 1.031 340 K CA 0.225 56.539 56.287 0.046 0.000 1.079 340 K CB 0.850 33.371 32.500 0.034 0.000 0.857 340 K HN 0.547 nan 8.250 nan 0.000 0.535 341 S N 0.125 115.863 115.700 0.063 0.000 2.541 341 S HA 0.335 4.805 4.470 -0.000 0.000 0.271 341 S C -1.221 173.418 174.600 0.064 0.000 1.133 341 S CA -1.251 57.002 58.200 0.089 0.000 0.876 341 S CB 1.906 65.160 63.200 0.090 0.000 1.105 341 S HN -0.121 nan 8.310 nan 0.000 0.470 342 D N 1.253 121.697 120.400 0.073 0.000 2.382 342 D HA 0.350 4.990 4.640 -0.000 0.000 0.240 342 D C -0.059 176.172 176.300 -0.116 0.000 1.146 342 D CA 0.078 54.037 54.000 -0.069 0.000 0.897 342 D CB 0.475 41.149 40.800 -0.210 0.000 1.197 342 D HN 0.557 nan 8.370 nan 0.000 0.432 343 I N 1.892 122.340 120.570 -0.202 0.000 2.336 343 I HA 0.174 4.344 4.170 -0.000 0.000 0.292 343 I C -0.431 175.552 176.117 -0.222 0.000 0.991 343 I CA -0.726 60.488 61.300 -0.142 0.000 1.227 343 I CB 0.492 38.385 38.000 -0.178 0.000 1.366 343 I HN 0.141 nan 8.210 nan 0.000 0.466 344 Y N 4.968 125.243 120.300 -0.041 0.000 2.419 344 Y HA 0.636 5.186 4.550 -0.000 0.000 0.328 344 Y C 0.095 175.957 175.900 -0.063 0.000 1.162 344 Y CA -0.825 57.258 58.100 -0.028 0.000 1.174 344 Y CB 1.661 40.107 38.460 -0.025 0.000 1.228 344 Y HN 0.153 nan 8.280 nan 0.000 0.473 345 V N 1.458 121.440 119.914 0.112 0.000 2.733 345 V HA 0.778 4.898 4.120 -0.000 0.000 0.306 345 V C -0.756 175.363 176.094 0.041 0.000 1.084 345 V CA -1.123 61.199 62.300 0.037 0.000 0.905 345 V CB 1.569 33.403 31.823 0.019 0.000 1.010 345 V HN 0.879 nan 8.190 nan 0.000 0.424 346 A N 5.589 128.373 122.820 -0.059 0.000 2.330 346 A HA 0.963 5.283 4.320 -0.000 0.000 0.327 346 A C -0.894 176.695 177.584 0.008 0.000 1.155 346 A CA -0.527 51.460 52.037 -0.083 0.000 0.803 346 A CB 0.930 19.532 19.000 -0.662 0.000 1.208 346 A HN 0.774 nan 8.150 nan 0.000 0.477 347 I N 2.348 123.009 120.570 0.152 0.000 2.545 347 I HA 0.638 4.808 4.170 -0.000 0.000 0.292 347 I C -0.539 175.638 176.117 0.101 0.000 1.040 347 I CA -0.897 60.459 61.300 0.093 0.000 1.068 347 I CB 2.205 40.247 38.000 0.071 0.000 1.251 347 I HN 0.604 nan 8.210 nan 0.000 0.424 348 V N 1.808 121.767 119.914 0.074 0.000 3.232 348 V HA 0.926 5.046 4.120 -0.000 0.000 0.303 348 V C -0.541 175.606 176.094 0.088 0.000 1.311 348 V CA -0.551 61.779 62.300 0.051 0.000 1.061 348 V CB 1.570 33.336 31.823 -0.095 0.000 1.085 348 V HN 0.884 nan 8.190 nan 0.000 0.447 349 S N -0.988 114.752 115.700 0.066 0.000 2.724 349 S HA 0.383 4.853 4.470 -0.000 0.000 0.278 349 S C 0.380 174.914 174.600 -0.111 0.000 1.190 349 S CA 0.091 58.216 58.200 -0.125 0.000 0.860 349 S CB 1.240 64.209 63.200 -0.386 0.000 1.206 349 S HN 1.273 nan 8.310 nan 0.000 0.507 350 D N 0.889 121.146 120.400 -0.237 0.000 2.315 350 D HA -0.135 4.505 4.640 -0.000 0.000 0.211 350 D C 1.774 177.983 176.300 -0.151 0.000 0.977 350 D CA 1.406 55.288 54.000 -0.196 0.000 0.894 350 D CB -0.749 39.923 40.800 -0.213 0.000 0.910 350 D HN 0.717 nan 8.370 nan 0.000 0.490 351 A N 0.335 123.081 122.820 -0.124 0.000 2.024 351 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 351 A C 1.386 178.795 177.584 -0.292 0.000 1.164 351 A CA 1.354 53.290 52.037 -0.168 0.000 0.643 351 A CB -0.784 18.145 19.000 -0.118 0.000 0.806 351 A HN 0.381 nan 8.150 nan 0.000 0.451 352 H N -1.728 117.294 119.070 -0.080 0.000 2.594 352 H HA 0.227 4.783 4.556 0.000 0.000 0.279 352 H C 0.017 175.227 175.328 -0.197 0.000 1.042 352 H CA 0.180 56.179 56.048 -0.082 0.000 1.177 352 H CB 0.031 29.879 29.762 0.143 0.000 1.524 352 H HN 0.668 nan 8.280 nan 0.000 0.537 353 N N -0.632 117.988 118.700 -0.133 0.000 2.747 353 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 353 N C 0.512 176.002 175.510 -0.032 0.000 1.107 353 N CA 0.578 53.530 53.050 -0.163 0.000 0.707 353 N CB -1.145 37.070 38.487 -0.455 0.000 1.054 353 N HN 0.315 nan 8.380 nan 0.000 0.555 354 V N -3.646 116.251 119.914 -0.028 0.000 3.578 354 V HA 0.453 4.573 4.120 -0.000 0.000 0.290 354 V C 0.945 176.934 176.094 -0.175 0.000 1.376 354 V CA 0.581 62.880 62.300 -0.000 0.000 1.083 354 V CB -0.410 31.480 31.823 0.113 0.000 0.911 354 V HN 0.564 nan 8.190 nan 0.000 0.433 355 C N -1.126 117.938 119.300 -0.393 0.000 3.276 355 C HA 0.843 5.303 4.460 -0.000 0.000 0.370 355 C C 0.451 174.934 174.990 -0.845 0.000 1.624 355 C CA -0.041 58.371 59.018 -1.010 0.000 1.179 355 C CB 1.014 28.011 27.740 -1.238 0.000 1.909 355 C HN 0.685 nan 8.230 nan 0.000 0.434 356 S N 0.479 115.532 115.700 -1.078 0.000 2.624 356 S HA 0.343 4.813 4.470 -0.000 0.000 0.263 356 S C -0.247 174.248 174.600 -0.176 0.000 1.287 356 S CA -0.331 57.647 58.200 -0.370 0.000 0.990 356 S CB 0.365 63.558 63.200 -0.013 0.000 0.950 356 S HN 1.050 nan 8.310 nan 0.000 0.561 357 K N -0.069 120.297 120.400 -0.056 0.000 2.448 357 K HA 0.320 4.640 4.320 -0.000 0.000 0.278 357 K C 1.226 177.820 176.600 -0.010 0.000 1.009 357 K CA 0.949 57.206 56.287 -0.051 0.000 0.995 357 K CB -0.506 31.983 32.500 -0.019 0.000 0.917 357 K HN 1.227 nan 8.250 nan 0.000 0.481 358 G N 2.727 111.463 108.800 -0.107 0.000 2.143 358 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 358 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 358 G C -0.345 174.416 174.900 -0.231 0.000 0.991 358 G CA 0.124 45.149 45.100 -0.126 0.000 0.689 358 G HN 0.767 nan 8.290 nan 0.000 0.522 359 H N -1.534 117.430 119.070 -0.177 0.000 2.821 359 H HA 0.649 5.205 4.556 -0.000 0.000 0.373 359 H C -1.076 174.068 175.328 -0.306 0.000 1.165 359 H CA -0.475 55.543 56.048 -0.051 0.000 1.154 359 H CB 1.855 31.651 29.762 0.057 0.000 1.765 359 H HN 0.152 nan 8.280 nan 0.000 0.549 360 Y N 0.649 121.034 120.300 0.142 0.000 2.524 360 Y HA 0.342 4.892 4.550 -0.000 0.000 0.347 360 Y C -0.344 175.605 175.900 0.081 0.000 1.005 360 Y CA -0.767 57.365 58.100 0.053 0.000 1.025 360 Y CB 1.916 40.377 38.460 0.001 0.000 1.275 360 Y HN 0.268 nan 8.280 nan 0.000 0.460 361 L N 3.070 124.404 121.223 0.185 0.000 2.287 361 L HA 0.805 5.145 4.340 -0.000 0.000 0.287 361 L C -0.292 176.635 176.870 0.096 0.000 1.022 361 L CA -0.847 54.070 54.840 0.128 0.000 0.814 361 L CB 1.291 43.392 42.059 0.070 0.000 1.217 361 L HN 0.762 nan 8.230 nan 0.000 0.420 362 A N 5.011 127.882 122.820 0.085 0.000 2.303 362 A HA 0.795 5.115 4.320 -0.000 0.000 0.320 362 A C -0.644 176.961 177.584 0.034 0.000 1.192 362 A CA -0.377 51.692 52.037 0.055 0.000 0.821 362 A CB 0.529 19.570 19.000 0.067 0.000 1.188 362 A HN 0.608 nan 8.150 nan 0.000 0.492 363 I N 4.083 124.645 120.570 -0.013 0.000 2.502 363 I HA 0.269 4.439 4.170 -0.000 0.000 0.276 363 I C -0.305 175.785 176.117 -0.045 0.000 1.057 363 I CA 0.195 61.471 61.300 -0.040 0.000 1.163 363 I CB 0.854 38.795 38.000 -0.098 0.000 1.288 363 I HN 0.523 nan 8.210 nan 0.000 0.479 364 I N 4.449 124.999 120.570 -0.033 0.000 2.519 364 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 364 I C 0.346 176.433 176.117 -0.051 0.000 1.047 364 I CA 0.002 61.259 61.300 -0.072 0.000 1.381 364 I CB 1.059 38.944 38.000 -0.192 0.000 1.417 364 I HN 0.651 nan 8.210 nan 0.000 0.540 365 S N 3.171 118.861 115.700 -0.017 0.000 2.605 365 S HA 0.556 5.026 4.470 -0.000 0.000 0.279 365 S C -0.783 173.871 174.600 0.089 0.000 1.166 365 S CA -0.679 57.530 58.200 0.014 0.000 0.975 365 S CB 1.849 65.041 63.200 -0.013 0.000 1.111 365 S HN 0.707 nan 8.310 nan 0.000 0.465 366 T N 2.807 117.395 114.554 0.056 0.000 2.868 366 T HA 0.539 4.889 4.350 -0.000 0.000 0.306 366 T C -1.042 173.691 174.700 0.055 0.000 1.224 366 T CA -0.789 61.365 62.100 0.090 0.000 1.012 366 T CB 0.852 69.745 68.868 0.042 0.000 1.221 366 T HN 0.691 nan 8.240 nan 0.000 0.499 367 I N 3.789 124.399 120.570 0.066 0.000 2.517 367 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 367 I C 0.974 177.105 176.117 0.023 0.000 1.106 367 I CA -0.095 61.228 61.300 0.040 0.000 1.402 367 I CB -0.169 37.858 38.000 0.046 0.000 1.399 367 I HN 0.619 nan 8.210 nan 0.000 0.535 368 I N 6.855 127.432 120.570 0.013 0.000 2.813 368 I HA -0.078 4.092 4.170 -0.000 0.000 0.287 368 I C 1.390 177.509 176.117 0.002 0.000 1.196 368 I CA 0.571 61.874 61.300 0.006 0.000 1.421 368 I CB 0.574 38.579 38.000 0.007 0.000 1.365 368 I HN 0.750 nan 8.210 nan 0.000 0.591 369 E N 1.682 121.880 120.200 -0.003 0.000 2.614 369 E HA 0.044 4.394 4.350 -0.000 0.000 0.201 369 E C 0.459 177.054 176.600 -0.007 0.000 0.889 369 E CA -0.205 56.194 56.400 -0.003 0.000 1.564 369 E CB 0.228 29.928 29.700 0.001 0.000 1.623 369 E HN 0.654 nan 8.360 nan 0.000 0.898 370 T N -0.145 114.400 114.554 -0.015 0.000 2.852 370 T HA 0.122 4.472 4.350 -0.000 0.000 0.281 370 T C 0.903 175.591 174.700 -0.020 0.000 0.993 370 T CA 0.076 62.164 62.100 -0.019 0.000 0.933 370 T CB 1.360 70.210 68.868 -0.030 0.000 1.187 370 T HN 0.162 nan 8.240 nan 0.000 0.559 371 D N -0.653 119.734 120.400 -0.022 0.000 2.271 371 D HA -0.031 4.609 4.640 -0.000 0.000 0.206 371 D C 0.263 176.548 176.300 -0.025 0.000 0.967 371 D CA 0.324 54.316 54.000 -0.014 0.000 0.867 371 D CB 0.106 40.902 40.800 -0.007 0.000 0.960 371 D HN 0.464 nan 8.370 nan 0.000 0.509 372 K N 1.634 121.993 120.400 -0.068 0.000 2.257 372 K HA 0.229 4.549 4.320 -0.000 0.000 0.270 372 K C -1.979 174.505 176.600 -0.194 0.000 1.098 372 K CA -1.581 54.611 56.287 -0.158 0.000 0.943 372 K CB 2.005 34.358 32.500 -0.244 0.000 1.316 372 K HN -0.013 nan 8.250 nan 0.000 0.447 373 P HA -0.135 nan 4.420 nan 0.000 0.225 373 P C 0.810 178.115 177.300 0.007 0.000 1.156 373 P CA 0.917 64.005 63.100 -0.020 0.000 0.787 373 P CB 0.065 31.797 31.700 0.053 0.000 0.802 374 H N -1.010 118.105 119.070 0.076 0.000 2.502 374 H HA 0.142 4.698 4.556 -0.000 0.000 0.283 374 H C 1.649 177.066 175.328 0.148 0.000 1.015 374 H CA 0.564 56.697 56.048 0.142 0.000 1.298 374 H CB -0.877 28.971 29.762 0.143 0.000 1.411 374 H HN 0.160 nan 8.280 nan 0.000 0.556 375 I N 1.246 121.690 120.570 -0.210 0.000 2.761 375 I HA -0.133 4.037 4.170 -0.000 0.000 0.261 375 I C 1.986 178.075 176.117 -0.046 0.000 1.198 375 I CA 0.640 61.892 61.300 -0.081 0.000 1.482 375 I CB -0.100 37.810 38.000 -0.149 0.000 1.100 375 I HN 0.198 nan 8.210 nan 0.000 0.445 376 E N 0.958 121.116 120.200 -0.070 0.000 2.153 376 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 376 E C 1.781 178.315 176.600 -0.109 0.000 0.988 376 E CA 1.014 57.371 56.400 -0.073 0.000 0.811 376 E CB 0.061 29.723 29.700 -0.064 0.000 0.746 376 E HN 0.504 nan 8.360 nan 0.000 0.466 377 L N 0.652 121.792 121.223 -0.138 0.000 2.607 377 L HA 0.074 4.414 4.340 -0.000 0.000 0.228 377 L C 1.993 178.639 176.870 -0.374 0.000 1.123 377 L CA -0.151 54.477 54.840 -0.352 0.000 0.890 377 L CB 0.037 41.743 42.059 -0.589 0.000 1.103 377 L HN 0.009 nan 8.230 nan 0.000 0.468 378 E N 1.444 121.622 120.200 -0.037 0.000 2.049 378 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 378 E C -0.378 176.257 176.600 0.058 0.000 1.007 378 E CA 1.793 58.278 56.400 0.142 0.000 0.809 378 E CB -1.030 28.747 29.700 0.129 0.000 0.749 378 E HN 0.355 nan 8.360 nan 0.000 0.450 379 P HA -0.142 nan 4.420 nan 0.000 0.216 379 P C 1.132 178.383 177.300 -0.082 0.000 1.150 379 P CA 2.132 65.208 63.100 -0.040 0.000 0.843 379 P CB -0.146 31.479 31.700 -0.126 0.000 0.787 380 A N -1.390 121.303 122.820 -0.211 0.000 1.898 380 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 380 A C 1.912 179.439 177.584 -0.096 0.000 1.181 380 A CA 1.303 53.205 52.037 -0.225 0.000 0.620 380 A CB -1.717 17.070 19.000 -0.355 0.000 0.819 380 A HN 0.038 nan 8.150 nan 0.000 0.442 381 F N 0.489 120.438 119.950 -0.002 0.000 2.161 381 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 381 F C 2.226 178.043 175.800 0.028 0.000 1.089 381 F CA 1.485 59.494 58.000 0.015 0.000 1.282 381 F CB -0.517 38.495 39.000 0.020 0.000 1.010 381 F HN 0.158 nan 8.300 nan 0.000 0.485 382 K N 0.166 120.693 120.400 0.213 0.000 2.152 382 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 382 K C 1.929 178.602 176.600 0.121 0.000 1.048 382 K CA 1.078 57.454 56.287 0.148 0.000 0.933 382 K CB -0.451 32.124 32.500 0.125 0.000 0.721 382 K HN 0.296 nan 8.250 nan 0.000 0.447 383 L N 0.802 122.094 121.223 0.114 0.000 2.456 383 L HA -0.095 4.245 4.340 -0.000 0.000 0.224 383 L C 1.669 178.579 176.870 0.067 0.000 1.148 383 L CA 0.559 55.453 54.840 0.090 0.000 0.825 383 L CB -0.181 41.936 42.059 0.097 0.000 0.937 383 L HN 0.166 nan 8.230 nan 0.000 0.450 384 L N -0.654 120.627 121.223 0.095 0.000 2.592 384 L HA 0.272 4.612 4.340 -0.000 0.000 0.227 384 L C 1.360 178.318 176.870 0.147 0.000 1.127 384 L CA 0.052 54.944 54.840 0.087 0.000 0.884 384 L CB -0.730 41.392 42.059 0.104 0.000 1.065 384 L HN 0.368 nan 8.230 nan 0.000 0.457 385 G N 1.209 110.099 108.800 0.150 0.000 2.641 385 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 385 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 385 G C -2.386 172.631 174.900 0.194 0.000 1.315 385 G CA -0.933 44.273 45.100 0.177 0.000 0.907 385 G HN 0.148 nan 8.290 nan 0.000 0.572 386 P HA 0.287 nan 4.420 nan 0.000 0.258 386 P C 0.031 177.458 177.300 0.213 0.000 1.172 386 P CA 0.508 63.723 63.100 0.193 0.000 0.762 386 P CB 0.094 31.902 31.700 0.181 0.000 0.764 387 I N 3.390 124.026 120.570 0.110 0.000 2.377 387 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 387 I C 1.433 177.607 176.117 0.095 0.000 0.987 387 I CA -0.600 60.749 61.300 0.082 0.000 1.185 387 I CB 1.729 39.737 38.000 0.014 0.000 1.341 387 I HN 0.266 nan 8.210 nan 0.000 0.455 388 E N 3.065 123.361 120.200 0.161 0.000 2.051 388 E HA -0.029 4.321 4.350 -0.000 0.000 0.189 388 E C 0.114 176.816 176.600 0.171 0.000 0.979 388 E CA 1.133 57.661 56.400 0.215 0.000 0.803 388 E CB 0.174 30.098 29.700 0.373 0.000 0.761 388 E HN 0.521 nan 8.360 nan 0.000 0.451 389 E N -0.092 120.196 120.200 0.146 0.000 2.335 389 E HA 0.247 4.597 4.350 -0.000 0.000 0.280 389 E C -1.458 175.108 176.600 -0.057 0.000 0.918 389 E CA -0.398 55.998 56.400 -0.007 0.000 0.765 389 E CB 1.311 31.012 29.700 0.002 0.000 1.218 389 E HN -0.202 nan 8.360 nan 0.000 0.425 390 K N 2.659 122.899 120.400 -0.266 0.000 2.098 390 K HA 0.533 4.853 4.320 -0.000 0.000 0.258 390 K C -0.563 175.740 176.600 -0.494 0.000 0.973 390 K CA -0.627 55.523 56.287 -0.228 0.000 0.898 390 K CB 1.166 33.492 32.500 -0.291 0.000 1.057 390 K HN 0.372 nan 8.250 nan 0.000 0.447 391 F N 2.072 121.853 119.950 -0.282 0.000 2.769 391 F HA 0.315 4.842 4.527 -0.000 0.000 0.358 391 F C -0.285 175.186 175.800 -0.548 0.000 1.285 391 F CA -0.703 57.005 58.000 -0.487 0.000 1.199 391 F CB 0.723 39.308 39.000 -0.691 0.000 1.558 391 F HN 0.233 nan 8.300 nan 0.000 0.583 392 M N 1.253 120.761 119.600 -0.153 0.000 2.250 392 M HA 0.662 5.142 4.480 -0.000 0.000 0.344 392 M C 0.459 176.848 176.300 0.149 0.000 1.150 392 M CA -0.064 55.232 55.300 -0.008 0.000 1.147 392 M CB 1.230 33.870 32.600 0.066 0.000 1.498 392 M HN 0.559 nan 8.290 nan 0.000 0.461 393 G N 2.809 111.748 108.800 0.231 0.000 2.715 393 G HA2 0.566 4.526 3.960 -0.000 0.000 0.297 393 G HA3 0.566 4.526 3.960 -0.000 0.000 0.297 393 G C -1.473 173.572 174.900 0.243 0.000 1.386 393 G CA -0.715 44.618 45.100 0.389 0.000 1.157 393 G HN 0.543 nan 8.290 nan 0.000 0.585 394 I N 1.267 121.941 120.570 0.173 0.000 2.797 394 I HA 0.835 5.005 4.170 -0.000 0.000 0.310 394 I C 0.727 176.913 176.117 0.116 0.000 0.990 394 I CA -0.556 60.818 61.300 0.123 0.000 1.228 394 I CB 1.851 39.908 38.000 0.095 0.000 1.406 394 I HN 0.822 nan 8.210 nan 0.000 0.534 395 A N 2.501 125.377 122.820 0.093 0.000 2.604 395 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 395 A C -1.216 176.400 177.584 0.054 0.000 1.067 395 A CA -0.626 51.470 52.037 0.098 0.000 0.683 395 A CB 1.306 20.378 19.000 0.121 0.000 1.281 395 A HN 0.687 nan 8.150 nan 0.000 0.407 396 E N 0.909 121.139 120.200 0.051 0.000 2.214 396 E HA 0.648 4.998 4.350 -0.000 0.000 0.274 396 E C -1.293 175.177 176.600 -0.217 0.000 0.977 396 E CA -0.606 55.705 56.400 -0.149 0.000 0.827 396 E CB 1.023 30.538 29.700 -0.309 0.000 1.130 396 E HN 0.578 nan 8.360 nan 0.000 0.394 397 L N 4.875 125.907 121.223 -0.318 0.000 2.257 397 L HA 0.408 4.748 4.340 -0.000 0.000 0.290 397 L C -0.674 175.979 176.870 -0.363 0.000 1.044 397 L CA -0.541 54.183 54.840 -0.193 0.000 0.810 397 L CB 0.249 42.248 42.059 -0.099 0.000 1.193 397 L HN 0.505 nan 8.230 nan 0.000 0.425 398 F N 1.529 121.465 119.950 -0.024 0.000 2.509 398 F HA 0.600 5.127 4.527 -0.000 0.000 0.334 398 F C 0.425 176.207 175.800 -0.030 0.000 1.060 398 F CA -0.581 57.406 58.000 -0.021 0.000 0.997 398 F CB 1.680 40.669 39.000 -0.019 0.000 1.271 398 F HN 0.497 nan 8.300 nan 0.000 0.488 399 E N 0.581 120.885 120.200 0.173 0.000 2.430 399 E HA 0.467 4.817 4.350 -0.000 0.000 0.279 399 E C -3.236 173.407 176.600 0.072 0.000 1.003 399 E CA -2.406 54.043 56.400 0.082 0.000 0.801 399 E CB 2.445 32.171 29.700 0.043 0.000 1.313 399 E HN 0.113 nan 8.360 nan 0.000 0.459 400 P HA 0.136 nan 4.420 nan 0.000 0.275 400 P C -0.114 177.193 177.300 0.012 0.000 1.227 400 P CA -0.281 62.825 63.100 0.011 0.000 0.781 400 P CB 1.065 32.754 31.700 -0.017 0.000 0.906 401 R N 0.799 121.302 120.500 0.006 0.000 2.189 401 R HA 0.005 4.345 4.340 -0.000 0.000 0.223 401 R C 0.922 177.215 176.300 -0.011 0.000 1.092 401 R CA 1.201 57.304 56.100 0.006 0.000 0.989 401 R CB 0.224 30.529 30.300 0.008 0.000 0.876 401 R HN 0.637 nan 8.270 nan 0.000 0.457 402 E N -1.505 118.676 120.200 -0.032 0.000 2.447 402 E HA -0.014 4.336 4.350 -0.000 0.000 0.279 402 E C -0.712 175.856 176.600 -0.055 0.000 1.053 402 E CA -0.391 55.986 56.400 -0.038 0.000 0.840 402 E CB 1.237 30.907 29.700 -0.050 0.000 1.409 402 E HN 0.034 nan 8.360 nan 0.000 0.461 403 D N 0.047 120.424 120.400 -0.038 0.000 2.348 403 D HA -0.016 4.624 4.640 -0.000 0.000 0.216 403 D C 1.052 177.267 176.300 -0.140 0.000 0.970 403 D CA 1.014 55.001 54.000 -0.021 0.000 0.889 403 D CB 0.086 40.913 40.800 0.046 0.000 0.912 403 D HN 0.739 nan 8.370 nan 0.000 0.524 404 G N 0.828 109.489 108.800 -0.232 0.000 2.153 404 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 404 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 404 G C 0.918 175.443 174.900 -0.625 0.000 0.994 404 G CA 0.956 45.783 45.100 -0.455 0.000 0.698 404 G HN 0.673 nan 8.290 nan 0.000 0.521 405 S N -1.265 114.258 115.700 -0.295 0.000 2.593 405 S HA 0.229 4.699 4.470 -0.000 0.000 0.217 405 S C 1.886 176.437 174.600 -0.081 0.000 0.966 405 S CA 1.077 59.202 58.200 -0.126 0.000 0.914 405 S CB 0.124 63.355 63.200 0.052 0.000 0.776 405 S HN 0.578 nan 8.310 nan 0.000 0.523 406 K N 1.897 122.236 120.400 -0.102 0.000 2.005 406 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 406 K C 1.091 177.648 176.600 -0.071 0.000 1.044 406 K CA 1.510 57.759 56.287 -0.064 0.000 0.942 406 K CB -0.189 32.279 32.500 -0.054 0.000 0.727 406 K HN 0.626 nan 8.250 nan 0.000 0.439 407 D N 0.160 120.485 120.400 -0.124 0.000 2.388 407 D HA -0.008 4.632 4.640 -0.000 0.000 0.221 407 D C -0.246 175.975 176.300 -0.132 0.000 1.133 407 D CA -0.079 53.871 54.000 -0.084 0.000 0.831 407 D CB -0.159 40.597 40.800 -0.072 0.000 0.962 407 D HN 0.003 nan 8.370 nan 0.000 0.502 408 N N 0.605 119.158 118.700 -0.246 0.000 2.666 408 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 408 N C -0.596 174.650 175.510 -0.440 0.000 1.118 408 N CA 0.629 53.511 53.050 -0.282 0.000 0.722 408 N CB -0.996 37.537 38.487 0.077 0.000 1.050 408 N HN 0.558 nan 8.380 nan 0.000 0.550 409 I N 1.247 121.438 120.570 -0.633 0.000 2.428 409 I HA 0.127 4.297 4.170 -0.000 0.000 0.279 409 I C -0.548 175.192 176.117 -0.627 0.000 1.040 409 I CA -0.603 60.312 61.300 -0.642 0.000 1.171 409 I CB 0.391 37.970 38.000 -0.701 0.000 1.312 409 I HN -0.090 nan 8.210 nan 0.000 0.470 410 Y N 6.496 126.604 120.300 -0.321 0.000 2.518 410 Y HA 0.438 4.988 4.550 -0.000 0.000 0.344 410 Y C 0.087 175.869 175.900 -0.197 0.000 0.982 410 Y CA -0.396 57.576 58.100 -0.213 0.000 1.234 410 Y CB 0.457 38.816 38.460 -0.168 0.000 1.114 410 Y HN 0.377 nan 8.280 nan 0.000 0.515 411 L N 2.842 124.020 121.223 -0.075 0.000 2.360 411 L HA 0.501 4.841 4.340 -0.000 0.000 0.271 411 L C 0.525 177.390 176.870 -0.007 0.000 1.057 411 L CA -0.683 54.120 54.840 -0.061 0.000 0.803 411 L CB 1.520 43.524 42.059 -0.092 0.000 1.207 411 L HN 0.609 nan 8.230 nan 0.000 0.445 412 S N 1.785 117.482 115.700 -0.004 0.000 2.693 412 S HA 0.588 5.058 4.470 -0.000 0.000 0.276 412 S C -0.181 174.396 174.600 -0.039 0.000 1.192 412 S CA -0.889 57.303 58.200 -0.014 0.000 0.994 412 S CB 1.216 64.401 63.200 -0.025 0.000 1.012 412 S HN 0.541 nan 8.310 nan 0.000 0.550 413 R N 0.568 121.030 120.500 -0.063 0.000 2.573 413 R HA 0.566 4.906 4.340 -0.000 0.000 0.272 413 R C 0.261 176.438 176.300 -0.206 0.000 1.009 413 R CA -0.678 55.380 56.100 -0.070 0.000 1.059 413 R CB 0.914 31.197 30.300 -0.028 0.000 1.112 413 R HN 0.669 nan 8.270 nan 0.000 0.517 414 S N 0.428 116.039 115.700 -0.147 0.000 2.641 414 S HA 0.069 4.539 4.470 -0.000 0.000 0.251 414 S C -0.517 173.908 174.600 -0.293 0.000 1.332 414 S CA -0.039 58.013 58.200 -0.246 0.000 0.968 414 S CB 0.081 63.277 63.200 -0.006 0.000 0.987 414 S HN 0.308 nan 8.310 nan 0.000 0.587 415 Y N 1.227 121.564 120.300 0.061 0.000 2.331 415 Y HA 0.321 4.871 4.550 0.000 0.000 0.338 415 Y C 0.394 176.290 175.900 -0.007 0.000 0.976 415 Y CA -1.794 56.327 58.100 0.033 0.000 1.137 415 Y CB 0.275 38.765 38.460 0.050 0.000 1.172 415 Y HN 0.603 nan 8.280 nan 0.000 0.478 416 D N 0.608 121.072 120.400 0.107 0.000 2.398 416 D HA 0.345 4.985 4.640 -0.000 0.000 0.247 416 D C 0.955 177.209 176.300 -0.077 0.000 1.227 416 D CA -0.382 53.618 54.000 0.001 0.000 0.980 416 D CB 0.827 41.608 40.800 -0.031 0.000 1.106 416 D HN 0.493 nan 8.370 nan 0.000 0.493 417 A N 0.010 122.771 122.820 -0.099 0.000 2.216 417 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 417 A C 1.211 178.546 177.584 -0.415 0.000 1.160 417 A CA 0.588 52.546 52.037 -0.131 0.000 0.725 417 A CB -1.167 17.834 19.000 0.001 0.000 0.784 417 A HN 0.640 nan 8.150 nan 0.000 0.472 418 S N 0.155 115.439 115.700 -0.694 0.000 2.580 418 S HA 0.219 4.688 4.470 -0.000 0.000 0.266 418 S C 0.767 174.918 174.600 -0.748 0.000 1.354 418 S CA 0.360 57.770 58.200 -1.316 0.000 1.008 418 S CB 0.719 63.356 63.200 -0.939 0.000 0.898 418 S HN 0.878 nan 8.310 nan 0.000 0.555 419 S N -0.206 115.158 115.700 -0.560 0.000 2.601 419 S HA 0.335 4.805 4.470 -0.000 0.000 0.244 419 S C -0.120 174.242 174.600 -0.397 0.000 1.001 419 S CA -0.430 57.525 58.200 -0.408 0.000 0.984 419 S CB -1.011 62.040 63.200 -0.250 0.000 0.842 419 S HN 1.083 nan 8.310 nan 0.000 0.474 420 H N -3.134 115.643 119.070 -0.488 0.000 2.990 420 H HA 0.653 5.209 4.556 -0.000 0.000 0.343 420 H C -1.175 173.957 175.328 -0.328 0.000 1.270 420 H CA -1.262 54.530 56.048 -0.426 0.000 1.118 420 H CB 0.152 29.793 29.762 -0.202 0.000 1.861 420 H HN -0.034 nan 8.280 nan 0.000 0.544 421 F N 0.557 120.496 119.950 -0.019 0.000 2.798 421 F HA 0.206 4.733 4.527 -0.000 0.000 0.291 421 F C 1.776 177.548 175.800 -0.046 0.000 1.174 421 F CA -0.068 57.903 58.000 -0.049 0.000 1.392 421 F CB 0.104 39.121 39.000 0.030 0.000 0.966 421 F HN 0.718 nan 8.300 nan 0.000 0.509 422 E N 0.235 120.429 120.200 -0.009 0.000 2.076 422 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 422 E C 2.289 178.903 176.600 0.022 0.000 0.979 422 E CA 1.432 57.857 56.400 0.042 0.000 0.807 422 E CB 0.263 30.000 29.700 0.061 0.000 0.761 422 E HN 0.426 nan 8.360 nan 0.000 0.454 423 S N 1.039 116.718 115.700 -0.035 0.000 2.345 423 S HA -0.154 4.315 4.470 -0.000 0.000 0.220 423 S C 2.148 176.795 174.600 0.078 0.000 1.031 423 S CA 1.120 59.333 58.200 0.020 0.000 0.996 423 S CB -0.490 62.706 63.200 -0.006 0.000 0.882 423 S HN 0.202 nan 8.310 nan 0.000 0.445 424 M N 2.108 121.788 119.600 0.134 0.000 2.195 424 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 424 M C 1.807 178.178 176.300 0.119 0.000 1.066 424 M CA 1.890 57.305 55.300 0.192 0.000 1.089 424 M CB -1.669 31.119 32.600 0.314 0.000 1.377 424 M HN 0.469 nan 8.290 nan 0.000 0.411 425 T N 0.553 115.167 114.554 0.099 0.000 2.867 425 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 425 T C 1.300 176.027 174.700 0.046 0.000 1.057 425 T CA 1.454 63.588 62.100 0.056 0.000 1.136 425 T CB -0.236 68.669 68.868 0.062 0.000 0.874 425 T HN 0.418 nan 8.240 nan 0.000 0.466 426 D N 0.916 121.349 120.400 0.055 0.000 2.162 426 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 426 D C 1.979 178.311 176.300 0.054 0.000 0.967 426 D CA 0.699 54.728 54.000 0.048 0.000 0.840 426 D CB -0.365 40.465 40.800 0.051 0.000 0.972 426 D HN 0.221 nan 8.370 nan 0.000 0.482 427 D N 0.619 121.058 120.400 0.064 0.000 2.158 427 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 427 D C 2.091 178.431 176.300 0.067 0.000 0.995 427 D CA 0.497 54.536 54.000 0.066 0.000 0.846 427 D CB 0.027 40.870 40.800 0.071 0.000 0.941 427 D HN -0.020 nan 8.370 nan 0.000 0.456 428 V N 0.583 120.534 119.914 0.062 0.000 2.270 428 V HA -0.195 3.924 4.120 -0.000 0.000 0.245 428 V C 2.513 178.647 176.094 0.067 0.000 1.043 428 V CA 1.697 64.029 62.300 0.054 0.000 1.014 428 V CB -0.317 31.521 31.823 0.025 0.000 0.645 428 V HN 0.217 nan 8.190 nan 0.000 0.447 429 K N -0.405 120.023 120.400 0.047 0.000 2.148 429 K HA -0.199 4.121 4.320 -0.000 0.000 0.204 429 K C 1.894 178.565 176.600 0.118 0.000 1.050 429 K CA 1.575 57.895 56.287 0.055 0.000 0.942 429 K CB -0.277 32.228 32.500 0.010 0.000 0.724 429 K HN 0.453 nan 8.250 nan 0.000 0.446 430 D N 1.360 121.819 120.400 0.098 0.000 2.078 430 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 430 D C 1.759 178.157 176.300 0.164 0.000 0.990 430 D CA 1.150 55.224 54.000 0.123 0.000 0.827 430 D CB -0.054 40.799 40.800 0.088 0.000 0.975 430 D HN 0.054 nan 8.370 nan 0.000 0.451 431 I N -0.391 120.249 120.570 0.117 0.000 2.264 431 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 431 I C 2.091 178.224 176.117 0.026 0.000 1.111 431 I CA 0.998 62.344 61.300 0.076 0.000 1.382 431 I CB -0.332 37.700 38.000 0.053 0.000 1.060 431 I HN 0.153 nan 8.210 nan 0.000 0.418 432 Y N 0.541 120.815 120.300 -0.043 0.000 2.242 432 Y HA -0.302 4.248 4.550 -0.000 0.000 0.291 432 Y C 2.268 178.107 175.900 -0.101 0.000 1.137 432 Y CA 1.447 59.487 58.100 -0.100 0.000 1.181 432 Y CB -0.259 38.148 38.460 -0.089 0.000 0.989 432 Y HN 0.122 nan 8.280 nan 0.000 0.527 433 F N 0.684 120.635 119.950 0.003 0.000 2.113 433 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 433 F C 2.295 178.031 175.800 -0.106 0.000 1.103 433 F CA 1.666 59.633 58.000 -0.055 0.000 1.248 433 F CB -0.445 38.565 39.000 0.017 0.000 0.999 433 F HN -0.157 nan 8.300 nan 0.000 0.475 434 R N -0.196 120.301 120.500 -0.004 0.000 2.096 434 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 434 R C 2.156 178.281 176.300 -0.292 0.000 1.139 434 R CA 1.900 57.971 56.100 -0.049 0.000 0.952 434 R CB -1.003 29.400 30.300 0.172 0.000 0.854 434 R HN 0.247 nan 8.270 nan 0.000 0.436 435 V N 0.082 119.658 119.914 -0.563 0.000 2.453 435 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 435 V C 2.137 177.879 176.094 -0.586 0.000 1.048 435 V CA 2.147 63.917 62.300 -0.884 0.000 1.049 435 V CB -0.179 31.136 31.823 -0.846 0.000 0.672 435 V HN 0.633 nan 8.190 nan 0.000 0.457 436 T N -4.062 110.143 114.554 -0.582 0.000 3.003 436 T HA 0.322 4.672 4.350 -0.000 0.000 0.261 436 T C 1.467 175.989 174.700 -0.297 0.000 1.003 436 T CA 0.819 62.647 62.100 -0.454 0.000 0.917 436 T CB 0.841 69.311 68.868 -0.664 0.000 1.084 436 T HN 0.879 nan 8.240 nan 0.000 0.522 437 G N 2.677 111.184 108.800 -0.487 0.000 2.179 437 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 437 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 437 G C -0.041 174.657 174.900 -0.338 0.000 1.010 437 G CA 0.546 45.307 45.100 -0.565 0.000 0.736 437 G HN 1.299 nan 8.290 nan 0.000 0.513 438 H N -2.043 116.869 119.070 -0.264 0.000 3.038 438 H HA 0.617 5.173 4.556 -0.000 0.000 0.362 438 H C -3.326 172.241 175.328 0.399 0.000 1.167 438 H CA -1.717 54.407 56.048 0.126 0.000 1.197 438 H CB 1.527 31.342 29.762 0.088 0.000 1.840 438 H HN 0.118 nan 8.280 nan 0.000 0.540 439 P HA 0.050 nan 4.420 nan 0.000 0.275 439 P C 0.244 177.630 177.300 0.143 0.000 1.228 439 P CA -0.769 62.519 63.100 0.314 0.000 0.786 439 P CB 1.317 33.121 31.700 0.173 0.000 0.927 440 L N 4.639 125.855 121.223 -0.012 0.000 2.742 440 L HA 0.061 4.401 4.340 -0.000 0.000 0.275 440 L C -0.325 176.418 176.870 -0.213 0.000 1.141 440 L CA 0.268 54.864 54.840 -0.406 0.000 0.987 440 L CB -1.108 40.544 42.059 -0.678 0.000 1.319 440 L HN 0.159 nan 8.230 nan 0.000 0.478 441 V N 4.015 123.860 119.914 -0.115 0.000 2.715 441 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 441 V C -0.015 175.993 176.094 -0.144 0.000 1.054 441 V CA -0.979 61.278 62.300 -0.072 0.000 0.928 441 V CB 1.675 33.523 31.823 0.043 0.000 1.007 441 V HN 0.666 nan 8.190 nan 0.000 0.437 442 L N 0.000 121.136 121.223 -0.144 0.000 2.949 442 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 442 L CA 0.000 54.734 54.840 -0.176 0.000 0.813 442 L CB 0.000 41.906 42.059 -0.255 0.000 0.961 442 L HN 0.000 nan 8.230 nan 0.000 0.502