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 1bvu_1_E DATA FIRST_RESID 3 DATA SEQUENCE QDPFEIAVKQ LERAAQYMDI SEEALEFLKR PQRIVEVSIP VEMDDGSVKV DATA SEQUENCE FTGFRVQYNW ARGPTKGGIR WHPEETLSTV KALAAWMTWK TAVMDLPYGG DATA SEQUENCE GKGGVICNPK EMSDREKERL ARGYVRAIYD VISPYTDIPA PDVYTNPQIM DATA SEQUENCE AWMMDEYETI SRRKDPSFGV ITGKPPSVGG IVARMDATAR GASYTVREAA DATA SEQUENCE KALGMDLKGK TIAIQGYGNA GYYMAKIMSE EYGMKVVAVS DTKGGIYNPD DATA SEQUENCE GLNADEVLAW KKKTGSVKDF PGATNITNEE LLELEVDVLA PSAIEEVITK DATA SEQUENCE KNADNIKAKI VAELANGPTT PEADEILYEK GILIIPDFLC NAGGVTVSYF DATA SEQUENCE EWVQNITGDY WTVEETRAKL DKKMTKAFWD VYNTHKEKNI NMRDAAYVVA DATA SEQUENCE VSRVYQAMKD RGWIKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.053 176.000 0.088 0.000 1.003 3 Q CA 0.000 55.870 55.803 0.111 0.000 1.022 3 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 4 D N 2.637 123.064 120.400 0.045 0.000 3.866 4 D HA -0.245 4.394 4.640 -0.000 0.000 0.210 4 D C -1.020 175.305 176.300 0.042 0.000 1.279 4 D CA 3.438 57.455 54.000 0.029 0.000 0.868 4 D CB -0.275 40.536 40.800 0.019 0.000 0.938 4 D HN 0.541 nan 8.370 nan 0.000 0.571 5 P HA -0.033 nan 4.420 nan 0.000 0.217 5 P C 1.625 179.028 177.300 0.171 0.000 1.154 5 P CA 0.865 64.010 63.100 0.076 0.000 0.841 5 P CB -0.340 31.388 31.700 0.046 0.000 0.788 6 F N 2.054 122.015 119.950 0.017 0.000 2.113 6 F HA -0.118 4.408 4.527 -0.000 0.000 0.297 6 F C 1.897 177.737 175.800 0.067 0.000 1.103 6 F CA 1.176 59.202 58.000 0.043 0.000 1.248 6 F CB -1.073 37.945 39.000 0.030 0.000 0.999 6 F HN -0.087 nan 8.300 nan 0.000 0.475 7 E N 0.398 120.536 120.200 -0.103 0.000 2.114 7 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 7 E C 2.409 178.956 176.600 -0.088 0.000 1.008 7 E CA 1.978 58.282 56.400 -0.160 0.000 0.810 7 E CB -0.471 29.190 29.700 -0.065 0.000 0.739 7 E HN 0.455 nan 8.360 nan 0.000 0.456 8 I N 1.130 121.698 120.570 -0.002 0.000 2.226 8 I HA -0.280 3.889 4.170 -0.000 0.000 0.245 8 I C 2.643 178.818 176.117 0.097 0.000 1.100 8 I CA 0.966 62.288 61.300 0.037 0.000 1.374 8 I CB -0.487 37.544 38.000 0.051 0.000 1.057 8 I HN 0.102 nan 8.210 nan 0.000 0.413 9 A N 0.776 123.698 122.820 0.170 0.000 1.858 9 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 9 A C 2.433 180.100 177.584 0.138 0.000 1.190 9 A CA 1.820 54.063 52.037 0.343 0.000 0.617 9 A CB -1.079 18.204 19.000 0.471 0.000 0.827 9 A HN 0.222 nan 8.150 nan 0.000 0.443 10 V N 0.721 120.594 119.914 -0.068 0.000 2.317 10 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 10 V C 2.501 178.548 176.094 -0.078 0.000 1.065 10 V CA 2.467 64.694 62.300 -0.121 0.000 1.049 10 V CB -0.756 30.897 31.823 -0.284 0.000 0.651 10 V HN 0.543 nan 8.190 nan 0.000 0.450 11 K N -0.645 119.714 120.400 -0.068 0.000 2.057 11 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 11 K C 2.240 178.787 176.600 -0.088 0.000 1.050 11 K CA 1.177 57.425 56.287 -0.066 0.000 0.935 11 K CB -0.329 32.144 32.500 -0.046 0.000 0.715 11 K HN 0.504 nan 8.250 nan 0.000 0.439 12 Q N 0.831 120.594 119.800 -0.062 0.000 2.096 12 Q HA -0.223 4.117 4.340 -0.000 0.000 0.208 12 Q C 2.294 178.072 176.000 -0.369 0.000 0.993 12 Q CA 1.510 57.206 55.803 -0.178 0.000 0.862 12 Q CB -0.397 28.322 28.738 -0.032 0.000 0.915 12 Q HN 0.244 nan 8.270 nan 0.000 0.416 13 L N 0.919 121.978 121.223 -0.273 0.000 2.023 13 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 13 L C 2.020 178.752 176.870 -0.230 0.000 1.073 13 L CA 1.798 56.442 54.840 -0.326 0.000 0.745 13 L CB -0.496 41.440 42.059 -0.206 0.000 0.900 13 L HN 0.110 nan 8.230 nan 0.000 0.435 14 E N -0.416 119.694 120.200 -0.150 0.000 2.171 14 E HA -0.321 4.029 4.350 -0.000 0.000 0.197 14 E C 2.231 178.762 176.600 -0.115 0.000 0.997 14 E CA 1.483 57.812 56.400 -0.119 0.000 0.810 14 E CB -0.196 29.448 29.700 -0.093 0.000 0.738 14 E HN 0.522 nan 8.360 nan 0.000 0.467 15 R N 0.569 121.000 120.500 -0.116 0.000 2.148 15 R HA -0.024 4.316 4.340 -0.000 0.000 0.223 15 R C 2.060 178.375 176.300 0.024 0.000 1.088 15 R CA 1.251 57.313 56.100 -0.062 0.000 0.985 15 R CB -0.112 30.158 30.300 -0.050 0.000 0.880 15 R HN 0.085 nan 8.270 nan 0.000 0.451 16 A N 1.031 123.810 122.820 -0.069 0.000 1.930 16 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 16 A C 2.431 180.041 177.584 0.043 0.000 1.176 16 A CA 1.054 53.105 52.037 0.023 0.000 0.632 16 A CB -0.725 18.174 19.000 -0.169 0.000 0.819 16 A HN 0.524 nan 8.150 nan 0.000 0.445 17 A N 0.525 123.298 122.820 -0.079 0.000 1.870 17 A HA -0.357 3.963 4.320 -0.000 0.000 0.219 17 A C 2.160 179.692 177.584 -0.086 0.000 1.224 17 A CA 2.314 54.291 52.037 -0.101 0.000 0.650 17 A CB -1.058 17.867 19.000 -0.124 0.000 0.836 17 A HN 0.759 nan 8.150 nan 0.000 0.454 18 Q N -1.857 117.857 119.800 -0.143 0.000 2.540 18 Q HA -0.242 4.098 4.340 -0.000 0.000 0.218 18 Q C 0.808 176.547 176.000 -0.435 0.000 0.990 18 Q CA 2.153 57.782 55.803 -0.291 0.000 0.908 18 Q CB -0.405 28.102 28.738 -0.385 0.000 0.937 18 Q HN 0.813 nan 8.270 nan 0.000 0.499 19 Y N 0.125 120.382 120.300 -0.073 0.000 2.481 19 Y HA 0.344 4.894 4.550 -0.000 0.000 0.247 19 Y C 0.627 176.501 175.900 -0.044 0.000 1.151 19 Y CA -0.375 57.692 58.100 -0.055 0.000 1.238 19 Y CB 0.639 39.065 38.460 -0.057 0.000 1.179 19 Y HN 0.222 nan 8.280 nan 0.000 0.524 20 M N -2.836 116.794 119.600 0.051 0.000 2.683 20 M HA 0.497 4.977 4.480 -0.000 0.000 0.274 20 M C -1.764 174.536 176.300 0.001 0.000 1.272 20 M CA -0.957 54.365 55.300 0.036 0.000 0.833 20 M CB 2.057 34.684 32.600 0.044 0.000 1.708 20 M HN -0.325 nan 8.290 nan 0.000 0.463 21 D N 2.307 122.726 120.400 0.030 0.000 2.339 21 D HA 0.522 5.162 4.640 -0.000 0.000 0.241 21 D C -1.403 174.932 176.300 0.058 0.000 1.183 21 D CA 0.216 54.238 54.000 0.037 0.000 0.859 21 D CB 1.246 42.085 40.800 0.065 0.000 1.067 21 D HN 0.581 nan 8.370 nan 0.000 0.484 22 I N 1.843 122.383 120.570 -0.051 0.000 2.692 22 I HA 0.099 4.269 4.170 -0.000 0.000 0.293 22 I C 0.187 176.199 176.117 -0.175 0.000 1.200 22 I CA -0.510 60.628 61.300 -0.271 0.000 1.036 22 I CB 2.108 39.764 38.000 -0.573 0.000 1.258 22 I HN 0.294 nan 8.210 nan 0.000 0.421 23 S N 5.126 120.774 115.700 -0.088 0.000 2.572 23 S HA 0.012 4.481 4.470 -0.000 0.000 0.267 23 S C 0.819 175.376 174.600 -0.071 0.000 1.361 23 S CA 0.170 58.378 58.200 0.014 0.000 1.009 23 S CB 0.997 64.286 63.200 0.148 0.000 0.888 23 S HN 0.834 nan 8.310 nan 0.000 0.553 24 E N 0.197 120.385 120.200 -0.021 0.000 2.385 24 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 24 E C 1.657 178.262 176.600 0.007 0.000 1.013 24 E CA 0.326 56.711 56.400 -0.024 0.000 0.866 24 E CB -0.025 29.669 29.700 -0.011 0.000 0.832 24 E HN 0.836 nan 8.360 nan 0.000 0.500 25 E N 0.201 120.424 120.200 0.038 0.000 2.072 25 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 25 E C 1.968 178.634 176.600 0.110 0.000 0.985 25 E CA 0.835 57.282 56.400 0.080 0.000 0.801 25 E CB 0.021 29.777 29.700 0.093 0.000 0.750 25 E HN 0.227 nan 8.360 nan 0.000 0.452 26 A N 1.636 124.497 122.820 0.068 0.000 1.858 26 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 26 A C 2.153 179.764 177.584 0.044 0.000 1.190 26 A CA 0.825 52.891 52.037 0.048 0.000 0.617 26 A CB -0.668 18.198 19.000 -0.222 0.000 0.827 26 A HN 0.161 nan 8.150 nan 0.000 0.443 27 L N -0.010 121.186 121.223 -0.046 0.000 1.991 27 L HA -0.231 4.108 4.340 -0.000 0.000 0.221 27 L C 2.589 179.490 176.870 0.053 0.000 1.079 27 L CA 2.351 57.178 54.840 -0.022 0.000 0.778 27 L CB -1.315 40.712 42.059 -0.054 0.000 0.893 27 L HN 0.449 nan 8.230 nan 0.000 0.437 28 E N -1.109 119.124 120.200 0.056 0.000 2.160 28 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 28 E C 2.010 178.645 176.600 0.058 0.000 0.991 28 E CA 0.977 57.406 56.400 0.048 0.000 0.810 28 E CB -0.369 29.353 29.700 0.037 0.000 0.742 28 E HN 0.436 nan 8.360 nan 0.000 0.466 29 F N 1.040 120.987 119.950 -0.005 0.000 2.084 29 F HA -0.109 4.418 4.527 -0.000 0.000 0.296 29 F C 2.219 178.004 175.800 -0.024 0.000 1.111 29 F CA 1.049 59.033 58.000 -0.027 0.000 1.224 29 F CB -0.181 38.827 39.000 0.014 0.000 0.991 29 F HN -0.075 nan 8.300 nan 0.000 0.471 30 L N 0.075 121.473 121.223 0.291 0.000 2.353 30 L HA -0.216 4.124 4.340 -0.000 0.000 0.220 30 L C 1.884 178.933 176.870 0.297 0.000 1.133 30 L CA 1.231 56.264 54.840 0.321 0.000 0.798 30 L CB -0.609 41.656 42.059 0.343 0.000 0.922 30 L HN 0.144 nan 8.230 nan 0.000 0.445 31 K N 0.541 121.040 120.400 0.165 0.000 2.487 31 K HA 0.061 4.380 4.320 -0.000 0.000 0.192 31 K C -0.058 176.667 176.600 0.209 0.000 1.027 31 K CA 0.167 56.561 56.287 0.177 0.000 1.054 31 K CB 0.256 32.794 32.500 0.062 0.000 0.824 31 K HN 0.387 nan 8.250 nan 0.000 0.510 32 R N 0.692 121.203 120.500 0.018 0.000 2.651 32 R HA 0.336 4.676 4.340 -0.000 0.000 0.278 32 R C -3.144 172.843 176.300 -0.521 0.000 1.010 32 R CA -2.171 53.884 56.100 -0.076 0.000 0.896 32 R CB 0.925 31.145 30.300 -0.133 0.000 1.211 32 R HN -0.219 nan 8.270 nan 0.000 0.456 33 P HA 0.060 nan 4.420 nan 0.000 0.276 33 P C -0.104 176.917 177.300 -0.465 0.000 1.235 33 P CA -0.128 62.587 63.100 -0.641 0.000 0.772 33 P CB 1.101 32.718 31.700 -0.139 0.000 0.871 34 Q N 1.678 121.156 119.800 -0.537 0.000 2.181 34 Q HA -0.124 4.216 4.340 -0.000 0.000 0.205 34 Q C 0.859 176.737 176.000 -0.202 0.000 0.980 34 Q CA 1.392 56.879 55.803 -0.527 0.000 0.862 34 Q CB 0.051 28.197 28.738 -0.988 0.000 0.905 34 Q HN 0.454 nan 8.270 nan 0.000 0.429 35 R N -0.274 120.218 120.500 -0.013 0.000 2.535 35 R HA 0.480 4.820 4.340 -0.000 0.000 0.274 35 R C -2.018 174.323 176.300 0.068 0.000 1.090 35 R CA -0.264 55.893 56.100 0.094 0.000 0.930 35 R CB 1.295 31.768 30.300 0.290 0.000 1.223 35 R HN -0.036 nan 8.270 nan 0.000 0.441 36 I N 4.595 125.185 120.570 0.034 0.000 2.466 36 I HA 0.410 4.579 4.170 -0.000 0.000 0.289 36 I C -0.865 175.285 176.117 0.055 0.000 1.026 36 I CA -0.972 60.349 61.300 0.035 0.000 1.078 36 I CB 2.318 40.313 38.000 -0.008 0.000 1.249 36 I HN 0.277 nan 8.210 nan 0.000 0.429 37 V N 4.900 124.865 119.914 0.084 0.000 2.540 37 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 37 V C -0.422 175.768 176.094 0.160 0.000 1.035 37 V CA -0.680 61.674 62.300 0.090 0.000 0.873 37 V CB 1.671 33.525 31.823 0.052 0.000 0.992 37 V HN 0.806 nan 8.190 nan 0.000 0.428 38 E N 4.114 124.410 120.200 0.160 0.000 2.216 38 E HA 0.683 5.033 4.350 -0.000 0.000 0.260 38 E C -1.314 175.363 176.600 0.128 0.000 0.880 38 E CA -0.614 55.930 56.400 0.239 0.000 0.765 38 E CB 2.152 32.056 29.700 0.341 0.000 1.174 38 E HN 0.648 nan 8.360 nan 0.000 0.417 39 V N 1.393 121.355 119.914 0.080 0.000 2.960 39 V HA 0.705 4.825 4.120 -0.000 0.000 0.315 39 V C -0.136 175.977 176.094 0.032 0.000 1.087 39 V CA -0.799 61.528 62.300 0.045 0.000 0.982 39 V CB 1.595 33.433 31.823 0.026 0.000 1.039 39 V HN 0.676 nan 8.190 nan 0.000 0.437 40 S N 2.829 118.553 115.700 0.039 0.000 2.448 40 S HA 0.669 5.138 4.470 -0.000 0.000 0.320 40 S C -0.599 174.036 174.600 0.059 0.000 1.071 40 S CA -0.500 57.725 58.200 0.042 0.000 1.113 40 S CB 0.111 63.330 63.200 0.033 0.000 0.972 40 S HN 0.659 nan 8.310 nan 0.000 0.465 41 I N 5.478 126.102 120.570 0.090 0.000 2.307 41 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 41 I C -2.413 173.788 176.117 0.141 0.000 1.054 41 I CA -2.480 58.881 61.300 0.102 0.000 1.218 41 I CB 1.242 39.303 38.000 0.102 0.000 1.398 41 I HN 0.415 nan 8.210 nan 0.000 0.475 42 P HA 0.140 nan 4.420 nan 0.000 0.271 42 P C -0.656 176.700 177.300 0.093 0.000 1.226 42 P CA -0.038 63.121 63.100 0.099 0.000 0.765 42 P CB 0.889 32.619 31.700 0.051 0.000 0.835 43 V N 3.399 123.403 119.914 0.149 0.000 2.604 43 V HA 0.255 4.375 4.120 -0.000 0.000 0.305 43 V C 0.415 176.551 176.094 0.070 0.000 1.043 43 V CA -0.738 61.609 62.300 0.079 0.000 0.888 43 V CB 2.007 33.835 31.823 0.009 0.000 0.995 43 V HN 0.466 nan 8.190 nan 0.000 0.429 44 E N 4.056 124.265 120.200 0.016 0.000 2.070 44 E HA 0.244 4.594 4.350 -0.000 0.000 0.282 44 E C -0.600 176.003 176.600 0.006 0.000 1.104 44 E CA -0.639 55.765 56.400 0.006 0.000 0.876 44 E CB 0.661 30.352 29.700 -0.014 0.000 1.055 44 E HN 0.407 nan 8.360 nan 0.000 0.401 45 M N 2.609 122.222 119.600 0.021 0.000 2.241 45 M HA 0.026 4.506 4.480 -0.000 0.000 0.335 45 M C 0.991 177.292 176.300 0.001 0.000 1.122 45 M CA -0.114 55.199 55.300 0.022 0.000 1.164 45 M CB 0.403 33.021 32.600 0.031 0.000 1.459 45 M HN 0.406 nan 8.290 nan 0.000 0.461 46 D N 1.333 121.731 120.400 -0.002 0.000 2.271 46 D HA -0.198 4.442 4.640 -0.000 0.000 0.207 46 D C 0.876 177.172 176.300 -0.008 0.000 0.983 46 D CA 1.471 55.465 54.000 -0.010 0.000 0.878 46 D CB -0.107 40.688 40.800 -0.009 0.000 0.920 46 D HN 0.753 nan 8.370 nan 0.000 0.479 47 D N -2.015 118.382 120.400 -0.004 0.000 2.328 47 D HA 0.206 4.846 4.640 -0.000 0.000 0.221 47 D C 1.357 177.653 176.300 -0.006 0.000 1.072 47 D CA 0.645 54.642 54.000 -0.005 0.000 0.850 47 D CB 0.207 41.004 40.800 -0.005 0.000 0.922 47 D HN 0.097 nan 8.370 nan 0.000 0.516 48 G N -0.029 108.767 108.800 -0.006 0.000 2.176 48 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 48 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 48 G C 0.410 175.307 174.900 -0.004 0.000 0.979 48 G CA 0.325 45.421 45.100 -0.006 0.000 0.641 48 G HN 0.757 nan 8.290 nan 0.000 0.530 49 S N -0.790 114.909 115.700 -0.002 0.000 2.646 49 S HA 0.765 5.235 4.470 -0.000 0.000 0.276 49 S C -0.055 174.549 174.600 0.006 0.000 1.222 49 S CA -0.517 57.682 58.200 -0.002 0.000 1.014 49 S CB 2.787 65.983 63.200 -0.007 0.000 0.991 49 S HN 0.903 nan 8.310 nan 0.000 0.533 50 V N 2.099 122.017 119.914 0.007 0.000 2.394 50 V HA 0.507 4.627 4.120 -0.000 0.000 0.282 50 V C 0.089 176.195 176.094 0.019 0.000 1.031 50 V CA -0.584 61.728 62.300 0.021 0.000 0.881 50 V CB 0.978 32.811 31.823 0.016 0.000 0.982 50 V HN 0.993 nan 8.190 nan 0.000 0.451 51 K N 4.717 125.150 120.400 0.055 0.000 2.413 51 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 51 K C -1.334 175.293 176.600 0.045 0.000 0.946 51 K CA -0.605 55.680 56.287 -0.004 0.000 0.823 51 K CB 1.987 34.442 32.500 -0.075 0.000 1.109 51 K HN 0.389 nan 8.250 nan 0.000 0.427 52 V N 5.663 125.551 119.914 -0.044 0.000 2.455 52 V HA 0.250 4.370 4.120 -0.000 0.000 0.273 52 V C -0.338 175.698 176.094 -0.097 0.000 1.045 52 V CA -0.201 62.108 62.300 0.015 0.000 0.976 52 V CB -0.485 31.338 31.823 0.000 0.000 0.993 52 V HN 0.593 nan 8.190 nan 0.000 0.475 53 F N 2.150 122.057 119.950 -0.070 0.000 2.411 53 F HA 0.585 5.112 4.527 -0.000 0.000 0.324 53 F C 0.834 176.574 175.800 -0.101 0.000 1.086 53 F CA -0.597 57.342 58.000 -0.102 0.000 1.028 53 F CB 1.469 40.380 39.000 -0.148 0.000 1.284 53 F HN 0.265 nan 8.300 nan 0.000 0.501 54 T N 0.622 115.206 114.554 0.051 0.000 2.812 54 T HA 0.680 5.030 4.350 -0.000 0.000 0.282 54 T C -0.157 174.354 174.700 -0.315 0.000 0.990 54 T CA -0.720 61.320 62.100 -0.099 0.000 0.960 54 T CB 1.225 70.035 68.868 -0.096 0.000 0.948 54 T HN 0.870 nan 8.240 nan 0.000 0.438 55 G N 1.950 110.531 108.800 -0.365 0.000 2.642 55 G HA2 0.822 4.782 3.960 -0.000 0.000 0.293 55 G HA3 0.822 4.782 3.960 -0.000 0.000 0.293 55 G C -1.800 172.811 174.900 -0.481 0.000 1.341 55 G CA -0.754 44.076 45.100 -0.451 0.000 0.916 55 G HN 0.528 nan 8.290 nan 0.000 0.474 56 F N -1.078 119.056 119.950 0.306 0.000 2.643 56 F HA 0.871 5.398 4.527 -0.000 0.000 0.314 56 F C -0.110 175.846 175.800 0.259 0.000 1.096 56 F CA -1.205 56.918 58.000 0.206 0.000 0.953 56 F CB 2.597 41.670 39.000 0.123 0.000 1.345 56 F HN 0.530 nan 8.300 nan 0.000 0.468 57 R N 0.533 121.240 120.500 0.345 0.000 2.564 57 R HA 0.794 5.134 4.340 -0.000 0.000 0.284 57 R C -2.427 173.968 176.300 0.158 0.000 1.031 57 R CA -0.594 55.643 56.100 0.229 0.000 0.904 57 R CB 1.985 32.347 30.300 0.103 0.000 1.199 57 R HN 0.601 nan 8.270 nan 0.000 0.443 58 V N 5.245 125.237 119.914 0.129 0.000 2.407 58 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 58 V C -0.717 175.448 176.094 0.120 0.000 1.018 58 V CA -0.567 61.790 62.300 0.096 0.000 0.842 58 V CB 1.736 33.586 31.823 0.044 0.000 0.996 58 V HN 0.732 nan 8.190 nan 0.000 0.426 59 Q N 3.286 123.183 119.800 0.161 0.000 2.398 59 Q HA 0.319 4.659 4.340 -0.000 0.000 0.251 59 Q C -0.169 175.997 176.000 0.276 0.000 0.999 59 Q CA -0.370 55.587 55.803 0.256 0.000 0.874 59 Q CB 1.454 30.384 28.738 0.320 0.000 1.215 59 Q HN 0.780 nan 8.270 nan 0.000 0.470 60 Y N 2.722 123.072 120.300 0.083 0.000 2.114 60 Y HA 0.019 4.569 4.550 -0.000 0.000 0.284 60 Y C 0.467 176.345 175.900 -0.036 0.000 1.119 60 Y CA 1.155 59.242 58.100 -0.022 0.000 1.108 60 Y CB 0.693 39.094 38.460 -0.097 0.000 0.995 60 Y HN 0.502 nan 8.280 nan 0.000 0.491 61 N N -1.174 117.593 118.700 0.112 0.000 2.455 61 N HA 0.050 4.790 4.740 -0.000 0.000 0.285 61 N C -1.393 174.323 175.510 0.343 0.000 1.080 61 N CA -0.309 52.778 53.050 0.062 0.000 0.932 61 N CB 0.640 39.206 38.487 0.131 0.000 1.610 61 N HN 0.342 nan 8.380 nan 0.000 0.493 62 W N 3.113 124.610 121.300 0.328 0.000 2.966 62 W HA 0.535 5.195 4.660 -0.000 0.000 0.406 62 W C 1.091 177.772 176.519 0.270 0.000 1.027 62 W CA -0.209 57.305 57.345 0.281 0.000 1.930 62 W CB -0.230 29.377 29.460 0.244 0.000 1.144 62 W HN 0.546 nan 8.180 nan 0.000 0.626 63 A N 2.021 125.051 122.820 0.351 0.000 1.958 63 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 63 A C 2.087 179.645 177.584 -0.043 0.000 1.178 63 A CA 1.621 53.562 52.037 -0.159 0.000 0.642 63 A CB -0.419 18.413 19.000 -0.280 0.000 0.816 63 A HN 0.430 nan 8.150 nan 0.000 0.453 64 R N -1.145 119.405 120.500 0.083 0.000 2.334 64 R HA 0.319 4.659 4.340 -0.000 0.000 0.216 64 R C 0.724 177.079 176.300 0.092 0.000 0.905 64 R CA 0.648 56.782 56.100 0.055 0.000 1.064 64 R CB 0.208 30.539 30.300 0.051 0.000 1.046 64 R HN 0.595 nan 8.270 nan 0.000 0.508 65 G N 1.361 110.263 108.800 0.171 0.000 2.356 65 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.288 65 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.288 65 G C -3.166 171.870 174.900 0.227 0.000 1.302 65 G CA -1.105 44.106 45.100 0.184 0.000 0.887 65 G HN -0.219 nan 8.290 nan 0.000 0.521 66 P HA 0.318 nan 4.420 nan 0.000 0.274 66 P C 0.413 177.730 177.300 0.029 0.000 1.231 66 P CA 0.197 63.350 63.100 0.089 0.000 0.790 66 P CB 0.626 32.370 31.700 0.074 0.000 0.951 67 T N 0.061 114.600 114.554 -0.025 0.000 2.814 67 T HA 0.290 4.640 4.350 -0.000 0.000 0.297 67 T C 0.147 174.697 174.700 -0.250 0.000 0.956 67 T CA -0.594 61.477 62.100 -0.047 0.000 1.123 67 T CB 0.227 69.131 68.868 0.060 0.000 0.902 67 T HN 0.124 nan 8.240 nan 0.000 0.528 68 K N 1.712 121.907 120.400 -0.342 0.000 2.206 68 K HA 0.782 5.101 4.320 -0.000 0.000 0.264 68 K C 0.024 176.474 176.600 -0.249 0.000 0.967 68 K CA -0.623 55.370 56.287 -0.489 0.000 0.844 68 K CB 1.445 33.445 32.500 -0.833 0.000 1.099 68 K HN 1.136 nan 8.250 nan 0.000 0.441 69 G N 1.083 109.763 108.800 -0.201 0.000 2.318 69 G HA2 0.370 4.330 3.960 -0.000 0.000 0.306 69 G HA3 0.370 4.330 3.960 -0.000 0.000 0.306 69 G C -0.233 174.625 174.900 -0.071 0.000 1.696 69 G CA -0.393 44.639 45.100 -0.113 0.000 0.905 69 G HN 0.640 nan 8.290 nan 0.000 0.700 70 G N -0.227 108.535 108.800 -0.063 0.000 2.771 70 G HA2 0.459 4.419 3.960 -0.000 0.000 0.242 70 G HA3 0.459 4.419 3.960 -0.000 0.000 0.242 70 G C 0.209 175.090 174.900 -0.031 0.000 1.233 70 G CA -0.234 44.831 45.100 -0.057 0.000 0.858 70 G HN 0.800 nan 8.290 nan 0.000 0.591 71 I N -0.129 120.401 120.570 -0.065 0.000 2.530 71 I HA 0.445 4.614 4.170 -0.000 0.000 0.297 71 I C -0.043 176.021 176.117 -0.088 0.000 1.011 71 I CA -0.714 60.545 61.300 -0.069 0.000 1.107 71 I CB 2.323 40.220 38.000 -0.171 0.000 1.285 71 I HN 0.378 nan 8.210 nan 0.000 0.436 72 R N 4.008 124.524 120.500 0.026 0.000 2.534 72 R HA 0.444 4.784 4.340 -0.000 0.000 0.301 72 R C -1.705 174.799 176.300 0.340 0.000 0.961 72 R CA -0.557 55.597 56.100 0.090 0.000 0.871 72 R CB 2.121 32.464 30.300 0.071 0.000 1.170 72 R HN 0.405 nan 8.270 nan 0.000 0.446 73 W N 3.402 124.716 121.300 0.023 0.000 2.429 73 W HA 0.413 5.073 4.660 -0.000 0.000 0.314 73 W C 0.041 176.656 176.519 0.160 0.000 1.062 73 W CA -0.094 57.297 57.345 0.075 0.000 1.211 73 W CB 0.845 30.361 29.460 0.095 0.000 1.305 73 W HN 0.394 nan 8.180 nan 0.000 0.476 74 H N 3.662 122.844 119.070 0.187 0.000 3.139 74 H HA 0.103 4.659 4.556 -0.000 0.000 0.325 74 H C -2.084 173.299 175.328 0.092 0.000 1.146 74 H CA -1.078 55.041 56.048 0.120 0.000 1.351 74 H CB 2.642 32.417 29.762 0.022 0.000 2.005 74 H HN 0.002 nan 8.280 nan 0.000 0.517 75 P HA 0.042 nan 4.420 nan 0.000 0.229 75 P C 0.183 177.606 177.300 0.205 0.000 1.160 75 P CA 0.950 64.111 63.100 0.101 0.000 0.777 75 P CB 0.495 32.194 31.700 -0.001 0.000 0.814 76 E N -0.711 119.744 120.200 0.425 0.000 2.736 76 E HA 0.112 4.462 4.350 -0.000 0.000 0.208 76 E C -0.153 176.539 176.600 0.154 0.000 0.996 76 E CA -0.236 56.310 56.400 0.244 0.000 1.104 76 E CB 0.015 29.844 29.700 0.215 0.000 1.111 76 E HN 0.060 nan 8.360 nan 0.000 0.455 77 E N 1.178 121.494 120.200 0.194 0.000 2.366 77 E HA 0.174 4.524 4.350 -0.000 0.000 0.266 77 E C -0.528 176.184 176.600 0.186 0.000 1.051 77 E CA 0.005 56.501 56.400 0.161 0.000 0.884 77 E CB 0.747 30.589 29.700 0.238 0.000 1.006 77 E HN 0.088 nan 8.360 nan 0.000 0.417 78 T N 1.866 116.494 114.554 0.124 0.000 2.909 78 T HA 0.225 4.574 4.350 -0.000 0.000 0.299 78 T C 0.621 175.240 174.700 -0.136 0.000 1.073 78 T CA -0.879 61.250 62.100 0.049 0.000 0.999 78 T CB 1.055 69.922 68.868 -0.002 0.000 1.098 78 T HN 0.351 nan 8.240 nan 0.000 0.477 79 L N 2.127 123.072 121.223 -0.463 0.000 2.013 79 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 79 L C 2.363 179.012 176.870 -0.367 0.000 1.073 79 L CA 2.156 56.534 54.840 -0.770 0.000 0.753 79 L CB -1.597 39.990 42.059 -0.785 0.000 0.890 79 L HN 0.839 nan 8.230 nan 0.000 0.432 80 S N -1.125 114.447 115.700 -0.213 0.000 2.419 80 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 80 S C 1.720 176.274 174.600 -0.076 0.000 1.016 80 S CA 1.490 59.621 58.200 -0.115 0.000 0.974 80 S CB -0.613 62.591 63.200 0.008 0.000 0.786 80 S HN 0.637 nan 8.310 nan 0.000 0.492 81 T N 2.114 116.624 114.554 -0.073 0.000 2.777 81 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 81 T C 1.986 176.646 174.700 -0.067 0.000 1.040 81 T CA 1.103 63.173 62.100 -0.051 0.000 1.141 81 T CB -0.434 68.406 68.868 -0.047 0.000 0.868 81 T HN 0.227 nan 8.240 nan 0.000 0.444 82 V N 2.101 121.961 119.914 -0.090 0.000 2.237 82 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 82 V C 2.476 178.489 176.094 -0.136 0.000 1.046 82 V CA 1.571 63.826 62.300 -0.076 0.000 1.007 82 V CB -0.566 31.228 31.823 -0.047 0.000 0.638 82 V HN 0.490 nan 8.190 nan 0.000 0.445 83 K N 0.744 120.996 120.400 -0.247 0.000 2.113 83 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 83 K C 2.268 178.638 176.600 -0.383 0.000 1.047 83 K CA 1.607 57.655 56.287 -0.398 0.000 0.928 83 K CB -0.496 31.529 32.500 -0.790 0.000 0.716 83 K HN 0.492 nan 8.250 nan 0.000 0.446 84 A N 1.563 124.278 122.820 -0.175 0.000 1.898 84 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 84 A C 2.172 179.778 177.584 0.037 0.000 1.181 84 A CA 1.115 53.195 52.037 0.072 0.000 0.620 84 A CB -0.492 18.588 19.000 0.133 0.000 0.819 84 A HN 0.147 nan 8.150 nan 0.000 0.442 85 L N -0.909 120.292 121.223 -0.036 0.000 2.156 85 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 85 L C 3.024 179.858 176.870 -0.060 0.000 1.095 85 L CA 0.801 55.632 54.840 -0.015 0.000 0.770 85 L CB -0.469 41.565 42.059 -0.042 0.000 0.914 85 L HN 0.400 nan 8.230 nan 0.000 0.439 86 A N 0.335 123.061 122.820 -0.156 0.000 1.877 86 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 86 A C 2.571 179.849 177.584 -0.510 0.000 1.186 86 A CA 1.762 53.667 52.037 -0.218 0.000 0.620 86 A CB -0.770 18.161 19.000 -0.115 0.000 0.822 86 A HN 0.371 nan 8.150 nan 0.000 0.443 87 A N -1.340 120.971 122.820 -0.849 0.000 1.883 87 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 87 A C 2.156 179.133 177.584 -1.012 0.000 1.186 87 A CA 1.458 52.721 52.037 -1.290 0.000 0.624 87 A CB -0.983 17.571 19.000 -0.743 0.000 0.822 87 A HN 0.790 nan 8.150 nan 0.000 0.444 88 W N -0.788 120.162 121.300 -0.584 0.000 2.335 88 W HA -0.202 4.458 4.660 -0.000 0.000 0.311 88 W C 2.267 178.503 176.519 -0.471 0.000 1.213 88 W CA 2.108 59.188 57.345 -0.441 0.000 1.274 88 W CB -0.406 28.948 29.460 -0.176 0.000 1.148 88 W HN 0.299 nan 8.180 nan 0.000 0.498 89 M N 0.504 120.002 119.600 -0.170 0.000 2.089 89 M HA -0.213 4.267 4.480 -0.000 0.000 0.257 89 M C 2.003 178.129 176.300 -0.290 0.000 1.071 89 M CA 2.262 57.466 55.300 -0.160 0.000 1.096 89 M CB -1.595 30.929 32.600 -0.127 0.000 1.330 89 M HN -0.186 nan 8.290 nan 0.000 0.403 90 T N -0.527 113.733 114.554 -0.491 0.000 2.685 90 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 90 T C 1.468 175.867 174.700 -0.501 0.000 1.034 90 T CA 2.143 63.912 62.100 -0.552 0.000 1.149 90 T CB -0.646 67.756 68.868 -0.776 0.000 0.860 90 T HN 0.638 nan 8.240 nan 0.000 0.449 91 W N 1.181 122.284 121.300 -0.330 0.000 2.518 91 W HA 0.238 4.898 4.660 -0.000 0.000 0.273 91 W C 2.496 178.806 176.519 -0.348 0.000 1.247 91 W CA -0.156 56.906 57.345 -0.471 0.000 1.288 91 W CB -0.144 28.738 29.460 -0.963 0.000 1.107 91 W HN 0.106 nan 8.180 nan 0.000 0.586 92 K N 1.007 121.308 120.400 -0.165 0.000 2.025 92 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 92 K C 2.135 178.775 176.600 0.067 0.000 1.049 92 K CA 2.241 58.562 56.287 0.056 0.000 0.933 92 K CB -0.421 32.133 32.500 0.089 0.000 0.714 92 K HN 0.162 nan 8.250 nan 0.000 0.438 93 T N -0.964 113.599 114.554 0.015 0.000 2.746 93 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 93 T C 2.055 176.765 174.700 0.017 0.000 1.039 93 T CA 1.112 63.227 62.100 0.025 0.000 1.142 93 T CB -0.446 68.457 68.868 0.057 0.000 0.866 93 T HN 0.235 nan 8.240 nan 0.000 0.444 94 A N 0.809 123.653 122.820 0.041 0.000 1.933 94 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 94 A C 2.622 180.245 177.584 0.065 0.000 1.175 94 A CA 1.415 53.489 52.037 0.061 0.000 0.628 94 A CB -1.149 17.921 19.000 0.116 0.000 0.814 94 A HN 0.397 nan 8.150 nan 0.000 0.444 95 V N -0.407 119.563 119.914 0.093 0.000 2.548 95 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 95 V C 2.148 178.282 176.094 0.065 0.000 1.055 95 V CA 1.918 64.281 62.300 0.106 0.000 1.065 95 V CB -0.383 31.567 31.823 0.212 0.000 0.681 95 V HN 0.522 nan 8.190 nan 0.000 0.462 96 M N -0.709 118.919 119.600 0.046 0.000 2.595 96 M HA 0.117 4.597 4.480 -0.000 0.000 0.248 96 M C 1.057 177.337 176.300 -0.034 0.000 1.119 96 M CA 0.781 56.085 55.300 0.007 0.000 1.079 96 M CB -1.210 31.382 32.600 -0.014 0.000 1.472 96 M HN 0.492 nan 8.290 nan 0.000 0.501 97 D N 1.461 121.844 120.400 -0.028 0.000 2.723 97 D HA -0.166 4.474 4.640 -0.000 0.000 0.236 97 D C -0.889 175.326 176.300 -0.142 0.000 1.138 97 D CA 0.390 54.361 54.000 -0.048 0.000 0.676 97 D CB -1.073 39.719 40.800 -0.013 0.000 1.069 97 D HN 0.307 nan 8.370 nan 0.000 0.430 98 L N 0.029 121.122 121.223 -0.217 0.000 2.360 98 L HA 0.472 4.812 4.340 -0.000 0.000 0.271 98 L C -1.267 175.372 176.870 -0.385 0.000 1.057 98 L CA -1.891 52.665 54.840 -0.473 0.000 0.803 98 L CB 1.150 42.895 42.059 -0.525 0.000 1.207 98 L HN -0.110 nan 8.230 nan 0.000 0.445 99 P HA 0.096 nan 4.420 nan 0.000 0.237 99 P C -1.315 175.834 177.300 -0.252 0.000 1.723 99 P CA 0.354 63.274 63.100 -0.300 0.000 0.882 99 P CB -0.302 31.290 31.700 -0.180 0.000 1.810 100 Y N -0.916 119.320 120.300 -0.107 0.000 2.609 100 Y HA 0.628 5.178 4.550 -0.000 0.000 0.342 100 Y C 1.179 177.065 175.900 -0.023 0.000 1.058 100 Y CA -1.040 57.000 58.100 -0.100 0.000 1.055 100 Y CB 0.861 39.214 38.460 -0.179 0.000 1.292 100 Y HN -0.058 nan 8.280 nan 0.000 0.476 101 G N -0.612 108.311 108.800 0.204 0.000 2.641 101 G HA2 0.593 4.553 3.960 -0.000 0.000 0.239 101 G HA3 0.593 4.553 3.960 -0.000 0.000 0.239 101 G C -0.631 174.311 174.900 0.071 0.000 1.402 101 G CA -0.501 44.701 45.100 0.171 0.000 1.046 101 G HN 0.869 nan 8.290 nan 0.000 0.565 102 G N -2.243 106.592 108.800 0.058 0.000 2.571 102 G HA2 0.716 4.675 3.960 -0.000 0.000 0.304 102 G HA3 0.716 4.675 3.960 -0.000 0.000 0.304 102 G C -0.648 174.266 174.900 0.023 0.000 1.314 102 G CA 0.097 45.179 45.100 -0.030 0.000 0.975 102 G HN 1.273 nan 8.290 nan 0.000 0.485 103 G N -0.448 108.338 108.800 -0.023 0.000 2.660 103 G HA2 0.656 4.616 3.960 -0.000 0.000 0.290 103 G HA3 0.656 4.616 3.960 -0.000 0.000 0.290 103 G C -1.835 173.060 174.900 -0.009 0.000 1.432 103 G CA -0.687 44.425 45.100 0.020 0.000 0.807 103 G HN 0.677 nan 8.290 nan 0.000 0.485 104 K N -1.352 119.064 120.400 0.026 0.000 2.556 104 K HA 0.743 5.062 4.320 -0.000 0.000 0.274 104 K C -0.338 176.328 176.600 0.110 0.000 0.966 104 K CA -0.061 56.248 56.287 0.036 0.000 0.865 104 K CB 2.302 34.808 32.500 0.010 0.000 1.444 104 K HN 1.148 nan 8.250 nan 0.000 0.433 105 G N -0.362 108.525 108.800 0.145 0.000 2.642 105 G HA2 0.765 4.725 3.960 -0.000 0.000 0.293 105 G HA3 0.765 4.725 3.960 -0.000 0.000 0.293 105 G C -1.162 173.878 174.900 0.234 0.000 1.341 105 G CA -0.598 44.667 45.100 0.275 0.000 0.916 105 G HN 0.726 nan 8.290 nan 0.000 0.474 106 G N -1.496 107.483 108.800 0.299 0.000 2.702 106 G HA2 0.621 4.581 3.960 -0.000 0.000 0.296 106 G HA3 0.621 4.581 3.960 -0.000 0.000 0.296 106 G C -1.834 173.118 174.900 0.085 0.000 1.463 106 G CA -0.360 44.878 45.100 0.230 0.000 0.890 106 G HN 1.124 nan 8.290 nan 0.000 0.534 107 V N 1.431 121.379 119.914 0.056 0.000 2.656 107 V HA 0.487 4.607 4.120 -0.000 0.000 0.307 107 V C -0.091 175.951 176.094 -0.087 0.000 1.051 107 V CA -0.719 61.493 62.300 -0.147 0.000 0.893 107 V CB 1.962 33.595 31.823 -0.318 0.000 0.999 107 V HN 0.706 nan 8.190 nan 0.000 0.426 108 I N 5.147 125.667 120.570 -0.083 0.000 2.294 108 I HA 0.492 4.662 4.170 -0.000 0.000 0.295 108 I C 0.150 176.290 176.117 0.037 0.000 1.098 108 I CA 0.182 61.495 61.300 0.022 0.000 1.277 108 I CB 0.104 38.131 38.000 0.045 0.000 1.434 108 I HN 0.906 nan 8.210 nan 0.000 0.498 109 C N 2.758 122.071 119.300 0.021 0.000 3.259 109 C HA 0.487 4.947 4.460 -0.000 0.000 0.344 109 C C -0.700 174.299 174.990 0.014 0.000 1.401 109 C CA -1.062 57.983 59.018 0.044 0.000 1.219 109 C CB 1.691 29.410 27.740 -0.035 0.000 1.521 109 C HN 0.647 nan 8.230 nan 0.000 0.455 110 N N 1.355 120.069 118.700 0.024 0.000 3.044 110 N HA 0.462 5.201 4.740 -0.000 0.000 0.254 110 N C -1.574 173.938 175.510 0.003 0.000 1.253 110 N CA -2.086 50.971 53.050 0.010 0.000 0.944 110 N CB 0.541 39.026 38.487 -0.003 0.000 1.217 110 N HN 0.509 nan 8.380 nan 0.000 0.498 111 P HA -0.303 nan 4.420 nan 0.000 0.224 111 P C 0.008 177.296 177.300 -0.020 0.000 1.130 111 P CA 1.851 64.976 63.100 0.042 0.000 0.976 111 P CB 0.092 31.840 31.700 0.081 0.000 0.781 112 K N 0.256 120.608 120.400 -0.081 0.000 2.985 112 K HA -0.126 4.194 4.320 -0.000 0.000 0.245 112 K C 0.133 176.708 176.600 -0.042 0.000 0.838 112 K CA 0.846 57.081 56.287 -0.087 0.000 1.027 112 K CB -0.948 31.477 32.500 -0.125 0.000 0.890 112 K HN 0.507 nan 8.250 nan 0.000 0.455 113 E N -0.836 119.351 120.200 -0.021 0.000 2.820 113 E HA 0.119 4.469 4.350 -0.000 0.000 0.136 113 E C -0.656 175.945 176.600 0.002 0.000 0.859 113 E CA -0.166 56.228 56.400 -0.009 0.000 1.416 113 E CB 0.056 29.751 29.700 -0.008 0.000 0.963 113 E HN 0.071 nan 8.360 nan 0.000 0.427 114 M N 1.481 121.083 119.600 0.004 0.000 2.456 114 M HA 0.509 4.989 4.480 -0.000 0.000 0.324 114 M C -0.044 176.267 176.300 0.017 0.000 1.124 114 M CA -0.998 54.307 55.300 0.008 0.000 0.959 114 M CB 1.956 34.552 32.600 -0.006 0.000 1.692 114 M HN 0.103 nan 8.290 nan 0.000 0.444 115 S N -0.051 115.656 115.700 0.012 0.000 2.632 115 S HA 0.218 4.687 4.470 -0.000 0.000 0.267 115 S C 0.252 174.873 174.600 0.034 0.000 1.276 115 S CA -0.635 57.576 58.200 0.018 0.000 0.998 115 S CB 0.975 64.176 63.200 0.002 0.000 0.953 115 S HN 0.675 nan 8.310 nan 0.000 0.547 116 D N 0.438 120.872 120.400 0.056 0.000 2.149 116 D HA -0.051 4.589 4.640 -0.000 0.000 0.198 116 D C 1.965 178.249 176.300 -0.027 0.000 0.990 116 D CA 1.095 55.158 54.000 0.106 0.000 0.839 116 D CB -0.165 40.732 40.800 0.163 0.000 0.948 116 D HN 0.503 nan 8.370 nan 0.000 0.460 117 R N 0.324 120.784 120.500 -0.065 0.000 2.189 117 R HA 0.011 4.351 4.340 -0.000 0.000 0.223 117 R C 1.814 178.019 176.300 -0.158 0.000 1.092 117 R CA 0.834 56.845 56.100 -0.148 0.000 0.989 117 R CB 0.084 30.325 30.300 -0.098 0.000 0.876 117 R HN 0.239 nan 8.270 nan 0.000 0.457 118 E N -0.435 119.708 120.200 -0.095 0.000 2.086 118 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 118 E C 1.419 177.945 176.600 -0.124 0.000 0.975 118 E CA 0.918 57.257 56.400 -0.101 0.000 0.813 118 E CB 0.195 29.859 29.700 -0.060 0.000 0.768 118 E HN 0.170 nan 8.360 nan 0.000 0.457 119 K N 0.798 121.183 120.400 -0.026 0.000 2.360 119 K HA -0.165 4.155 4.320 -0.000 0.000 0.201 119 K C 1.900 178.574 176.600 0.123 0.000 1.046 119 K CA 0.959 57.343 56.287 0.162 0.000 0.945 119 K CB 0.074 32.822 32.500 0.413 0.000 0.750 119 K HN 0.122 nan 8.250 nan 0.000 0.464 120 E N 1.003 121.007 120.200 -0.326 0.000 2.102 120 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 120 E C 1.674 178.074 176.600 -0.334 0.000 0.971 120 E CA 0.239 56.176 56.400 -0.772 0.000 0.821 120 E CB 0.293 29.148 29.700 -1.408 0.000 0.777 120 E HN 0.199 nan 8.360 nan 0.000 0.460 121 R N 0.389 120.738 120.500 -0.251 0.000 2.189 121 R HA -0.102 4.237 4.340 -0.000 0.000 0.223 121 R C 2.371 178.603 176.300 -0.113 0.000 1.092 121 R CA 0.573 56.578 56.100 -0.158 0.000 0.989 121 R CB -0.265 29.952 30.300 -0.139 0.000 0.876 121 R HN 0.206 nan 8.270 nan 0.000 0.457 122 L N 0.994 122.143 121.223 -0.123 0.000 2.034 122 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 122 L C 2.379 179.329 176.870 0.132 0.000 1.074 122 L CA 1.803 56.544 54.840 -0.164 0.000 0.748 122 L CB -0.852 40.901 42.059 -0.509 0.000 0.905 122 L HN 0.089 nan 8.230 nan 0.000 0.439 123 A N -0.113 122.934 122.820 0.379 0.000 1.927 123 A HA -0.289 4.030 4.320 -0.000 0.000 0.220 123 A C 2.424 180.189 177.584 0.302 0.000 1.185 123 A CA 2.249 54.539 52.037 0.423 0.000 0.639 123 A CB -0.672 18.591 19.000 0.440 0.000 0.820 123 A HN 0.543 nan 8.150 nan 0.000 0.451 124 R N -1.300 119.309 120.500 0.182 0.000 2.081 124 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 124 R C 2.435 178.812 176.300 0.128 0.000 1.131 124 R CA 1.162 57.340 56.100 0.130 0.000 0.960 124 R CB -0.653 29.666 30.300 0.031 0.000 0.856 124 R HN 0.542 nan 8.270 nan 0.000 0.436 125 G N -0.024 108.837 108.800 0.103 0.000 2.422 125 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 125 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 125 G C 1.128 176.128 174.900 0.167 0.000 1.140 125 G CA 0.326 45.482 45.100 0.093 0.000 0.775 125 G HN 0.254 nan 8.290 nan 0.000 0.545 126 Y N 1.455 121.806 120.300 0.086 0.000 2.030 126 Y HA -0.200 4.350 4.550 -0.000 0.000 0.274 126 Y C 2.937 178.912 175.900 0.125 0.000 1.153 126 Y CA 1.609 59.776 58.100 0.112 0.000 1.115 126 Y CB -0.703 37.862 38.460 0.176 0.000 0.969 126 Y HN 0.036 nan 8.280 nan 0.000 0.488 127 V N 0.924 120.986 119.914 0.248 0.000 2.282 127 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 127 V C 2.334 178.523 176.094 0.157 0.000 1.057 127 V CA 2.541 64.956 62.300 0.191 0.000 1.032 127 V CB -0.659 31.320 31.823 0.259 0.000 0.645 127 V HN 0.393 nan 8.190 nan 0.000 0.447 128 R N -0.027 120.539 120.500 0.109 0.000 2.241 128 R HA -0.035 4.305 4.340 -0.000 0.000 0.224 128 R C 2.155 178.494 176.300 0.066 0.000 1.101 128 R CA 1.180 57.314 56.100 0.058 0.000 0.995 128 R CB -0.381 29.932 30.300 0.021 0.000 0.870 128 R HN 0.579 nan 8.270 nan 0.000 0.463 129 A N 1.398 124.247 122.820 0.047 0.000 1.901 129 A HA 0.049 4.369 4.320 -0.000 0.000 0.210 129 A C 1.874 179.452 177.584 -0.011 0.000 1.208 129 A CA 0.428 52.473 52.037 0.012 0.000 0.644 129 A CB 0.015 19.010 19.000 -0.008 0.000 0.863 129 A HN 0.355 nan 8.150 nan 0.000 0.454 130 I N -4.016 116.504 120.570 -0.083 0.000 3.914 130 I HA 0.316 4.486 4.170 -0.000 0.000 0.333 130 I C 1.583 177.690 176.117 -0.017 0.000 1.449 130 I CA -0.237 60.997 61.300 -0.110 0.000 1.135 130 I CB -0.136 37.677 38.000 -0.312 0.000 1.073 130 I HN 0.222 nan 8.210 nan 0.000 0.401 131 Y N 2.781 123.067 120.300 -0.024 0.000 2.114 131 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 131 Y C 2.008 177.943 175.900 0.059 0.000 1.165 131 Y CA 1.946 60.078 58.100 0.054 0.000 1.148 131 Y CB -0.282 38.208 38.460 0.049 0.000 0.972 131 Y HN 0.328 nan 8.280 nan 0.000 0.504 132 D N -0.272 120.089 120.400 -0.065 0.000 2.271 132 D HA -0.147 4.493 4.640 -0.000 0.000 0.207 132 D C 1.800 177.996 176.300 -0.173 0.000 0.983 132 D CA 1.800 55.723 54.000 -0.128 0.000 0.878 132 D CB -0.201 40.604 40.800 0.009 0.000 0.920 132 D HN 0.484 nan 8.370 nan 0.000 0.479 133 V N -1.165 118.654 119.914 -0.158 0.000 3.427 133 V HA 0.244 4.364 4.120 -0.000 0.000 0.305 133 V C 0.251 176.246 176.094 -0.165 0.000 1.412 133 V CA -0.525 61.686 62.300 -0.148 0.000 1.086 133 V CB -0.545 31.215 31.823 -0.105 0.000 0.964 133 V HN -0.040 nan 8.190 nan 0.000 0.439 134 I N -0.441 120.016 120.570 -0.189 0.000 2.693 134 I HA 0.990 5.160 4.170 -0.000 0.000 0.303 134 I C -0.243 175.771 176.117 -0.171 0.000 1.025 134 I CA -0.462 60.736 61.300 -0.169 0.000 1.086 134 I CB 1.898 39.815 38.000 -0.139 0.000 1.268 134 I HN 0.220 nan 8.210 nan 0.000 0.440 135 S N 3.050 118.642 115.700 -0.181 0.000 2.633 135 S HA 0.536 5.006 4.470 -0.000 0.000 0.271 135 S C -2.709 171.796 174.600 -0.158 0.000 1.112 135 S CA -0.749 57.377 58.200 -0.123 0.000 0.828 135 S CB 1.423 64.640 63.200 0.028 0.000 1.086 135 S HN 0.504 nan 8.310 nan 0.000 0.461 136 P HA 0.147 nan 4.420 nan 0.000 0.242 136 P C 0.195 177.415 177.300 -0.134 0.000 1.197 136 P CA 0.772 63.767 63.100 -0.175 0.000 0.765 136 P CB -0.285 31.208 31.700 -0.344 0.000 0.936 137 Y N -1.292 119.126 120.300 0.196 0.000 2.526 137 Y HA 0.121 4.671 4.550 -0.000 0.000 0.265 137 Y C 2.358 178.300 175.900 0.070 0.000 1.092 137 Y CA 0.713 58.931 58.100 0.196 0.000 1.277 137 Y CB -0.732 37.810 38.460 0.136 0.000 1.228 137 Y HN -0.129 nan 8.280 nan 0.000 0.507 138 T N -1.016 113.600 114.554 0.104 0.000 2.815 138 T HA 0.014 4.364 4.350 -0.000 0.000 0.244 138 T C -0.120 174.503 174.700 -0.128 0.000 1.040 138 T CA 1.186 63.251 62.100 -0.059 0.000 1.176 138 T CB -0.072 68.731 68.868 -0.108 0.000 0.880 138 T HN -0.015 nan 8.240 nan 0.000 0.414 139 D N -0.139 120.179 120.400 -0.137 0.000 2.890 139 D HA 0.388 5.028 4.640 -0.000 0.000 0.233 139 D C -1.702 174.492 176.300 -0.177 0.000 1.306 139 D CA -0.549 53.356 54.000 -0.158 0.000 0.929 139 D CB 0.898 41.616 40.800 -0.136 0.000 1.512 139 D HN 0.141 nan 8.370 nan 0.000 0.568 140 I N 5.357 125.786 120.570 -0.235 0.000 2.428 140 I HA 0.337 4.507 4.170 -0.000 0.000 0.279 140 I C -2.079 173.916 176.117 -0.203 0.000 1.040 140 I CA -1.837 59.319 61.300 -0.239 0.000 1.171 140 I CB 1.581 39.361 38.000 -0.366 0.000 1.312 140 I HN 0.153 nan 8.210 nan 0.000 0.470 141 P HA 0.439 nan 4.420 nan 0.000 0.291 141 P C -0.461 176.782 177.300 -0.095 0.000 1.287 141 P CA -0.251 62.802 63.100 -0.078 0.000 0.767 141 P CB 0.664 32.362 31.700 -0.004 0.000 1.290 142 A N -2.223 120.547 122.820 -0.083 0.000 2.456 142 A HA 0.580 4.900 4.320 -0.000 0.000 0.294 142 A C -3.024 174.494 177.584 -0.111 0.000 1.057 142 A CA -0.906 51.075 52.037 -0.094 0.000 0.623 142 A CB 0.171 19.116 19.000 -0.091 0.000 1.338 142 A HN 0.271 nan 8.150 nan 0.000 0.464 143 P HA 0.592 nan 4.420 nan 0.000 0.279 143 P C -0.743 176.492 177.300 -0.108 0.000 1.239 143 P CA 0.494 63.510 63.100 -0.141 0.000 0.789 143 P CB 1.417 33.041 31.700 -0.127 0.000 0.933 144 D N 0.495 120.823 120.400 -0.120 0.000 3.374 144 D HA 0.224 4.864 4.640 -0.000 0.000 0.259 144 D C -0.710 175.554 176.300 -0.060 0.000 1.376 144 D CA -0.538 53.415 54.000 -0.078 0.000 1.030 144 D CB 0.716 41.477 40.800 -0.066 0.000 1.281 144 D HN -0.051 nan 8.370 nan 0.000 0.637 145 V N 2.564 122.442 119.914 -0.060 0.000 2.475 145 V HA -0.017 4.103 4.120 -0.000 0.000 0.292 145 V C -0.381 175.720 176.094 0.012 0.000 1.003 145 V CA 0.736 62.975 62.300 -0.102 0.000 1.120 145 V CB -0.682 31.037 31.823 -0.172 0.000 0.937 145 V HN 0.573 nan 8.190 nan 0.000 0.476 146 Y N 2.479 122.816 120.300 0.061 0.000 3.929 146 Y HA -0.178 4.372 4.550 -0.000 0.000 0.225 146 Y C 0.735 176.614 175.900 -0.034 0.000 1.200 146 Y CA 0.800 58.947 58.100 0.078 0.000 1.791 146 Y CB -2.499 36.077 38.460 0.194 0.000 1.561 146 Y HN 0.900 nan 8.280 nan 0.000 0.657 147 T N -1.327 113.206 114.554 -0.036 0.000 2.916 147 T HA 0.793 5.143 4.350 -0.000 0.000 0.305 147 T C -0.336 174.245 174.700 -0.199 0.000 1.119 147 T CA -0.355 61.557 62.100 -0.312 0.000 1.008 147 T CB 3.167 71.683 68.868 -0.586 0.000 1.129 147 T HN 0.263 nan 8.240 nan 0.000 0.480 148 N N 0.456 119.012 118.700 -0.239 0.000 2.972 148 N HA 0.575 5.315 4.740 -0.000 0.000 0.262 148 N C -2.740 172.629 175.510 -0.235 0.000 1.478 148 N CA -2.127 50.811 53.050 -0.187 0.000 0.841 148 N CB 0.267 38.664 38.487 -0.150 0.000 1.512 148 N HN 0.223 nan 8.380 nan 0.000 0.548 149 P HA -0.240 nan 4.420 nan 0.000 0.217 149 P C 1.139 178.250 177.300 -0.315 0.000 1.148 149 P CA 1.623 64.592 63.100 -0.217 0.000 0.834 149 P CB 0.278 31.875 31.700 -0.171 0.000 0.783 150 Q N -0.422 119.138 119.800 -0.401 0.000 2.119 150 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 150 Q C 1.918 177.346 176.000 -0.954 0.000 0.972 150 Q CA 1.559 56.955 55.803 -0.678 0.000 0.847 150 Q CB -1.123 27.210 28.738 -0.675 0.000 0.903 150 Q HN 0.200 nan 8.270 nan 0.000 0.433 151 I N -0.411 119.786 120.570 -0.623 0.000 2.353 151 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 151 I C 1.929 177.911 176.117 -0.225 0.000 1.119 151 I CA 0.674 61.742 61.300 -0.387 0.000 1.417 151 I CB -0.200 37.552 38.000 -0.413 0.000 1.078 151 I HN 0.245 nan 8.210 nan 0.000 0.421 152 M N 0.213 119.662 119.600 -0.252 0.000 2.065 152 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 152 M C 2.644 178.878 176.300 -0.110 0.000 1.069 152 M CA 2.214 57.421 55.300 -0.156 0.000 1.110 152 M CB -1.620 30.880 32.600 -0.166 0.000 1.328 152 M HN 0.317 nan 8.290 nan 0.000 0.405 153 A N -0.386 122.313 122.820 -0.201 0.000 1.940 153 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 153 A C 1.956 179.544 177.584 0.007 0.000 1.176 153 A CA 1.428 53.371 52.037 -0.155 0.000 0.631 153 A CB -1.004 17.839 19.000 -0.261 0.000 0.814 153 A HN 0.613 nan 8.150 nan 0.000 0.446 154 W N -0.747 120.548 121.300 -0.009 0.000 2.388 154 W HA 0.002 4.662 4.660 -0.000 0.000 0.294 154 W C 2.366 178.917 176.519 0.054 0.000 1.212 154 W CA 0.875 58.233 57.345 0.022 0.000 1.271 154 W CB -0.962 28.511 29.460 0.022 0.000 1.126 154 W HN 0.325 nan 8.180 nan 0.000 0.535 155 M N -0.598 119.160 119.600 0.264 0.000 2.059 155 M HA -0.260 4.220 4.480 -0.000 0.000 0.259 155 M C 2.412 178.845 176.300 0.221 0.000 1.072 155 M CA 1.696 57.129 55.300 0.222 0.000 1.117 155 M CB -0.807 31.887 32.600 0.156 0.000 1.320 155 M HN -0.219 nan 8.290 nan 0.000 0.408 156 M N 0.403 120.101 119.600 0.164 0.000 2.089 156 M HA -0.293 4.187 4.480 -0.000 0.000 0.257 156 M C 1.409 177.873 176.300 0.272 0.000 1.071 156 M CA 2.330 57.750 55.300 0.200 0.000 1.096 156 M CB -0.973 31.696 32.600 0.116 0.000 1.330 156 M HN 0.274 nan 8.290 nan 0.000 0.403 157 D N -0.305 120.230 120.400 0.225 0.000 2.092 157 D HA -0.257 4.383 4.640 -0.000 0.000 0.193 157 D C 1.826 178.235 176.300 0.180 0.000 0.994 157 D CA 2.035 56.160 54.000 0.208 0.000 0.828 157 D CB -0.061 40.861 40.800 0.204 0.000 0.963 157 D HN 0.511 nan 8.370 nan 0.000 0.450 158 E N -1.449 118.861 120.200 0.183 0.000 2.268 158 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 158 E C 1.703 178.367 176.600 0.106 0.000 0.995 158 E CA 0.697 57.168 56.400 0.119 0.000 0.836 158 E CB -0.355 29.412 29.700 0.111 0.000 0.763 158 E HN 0.537 nan 8.360 nan 0.000 0.491 159 Y N 1.087 121.455 120.300 0.113 0.000 2.163 159 Y HA -0.083 4.467 4.550 -0.000 0.000 0.288 159 Y C 1.938 177.911 175.900 0.121 0.000 1.136 159 Y CA 2.004 60.199 58.100 0.158 0.000 1.147 159 Y CB -0.085 38.496 38.460 0.202 0.000 0.987 159 Y HN 0.046 nan 8.280 nan 0.000 0.509 160 E N -0.785 119.503 120.200 0.146 0.000 2.118 160 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 160 E C 1.952 178.518 176.600 -0.057 0.000 0.992 160 E CA 1.822 58.254 56.400 0.053 0.000 0.804 160 E CB -0.126 29.664 29.700 0.150 0.000 0.741 160 E HN 0.496 nan 8.360 nan 0.000 0.458 161 T N 0.730 115.257 114.554 -0.046 0.000 2.867 161 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 161 T C 1.879 176.482 174.700 -0.161 0.000 1.057 161 T CA 0.708 62.764 62.100 -0.074 0.000 1.136 161 T CB 0.029 68.872 68.868 -0.042 0.000 0.874 161 T HN 0.122 nan 8.240 nan 0.000 0.466 162 I N 0.850 121.249 120.570 -0.284 0.000 2.494 162 I HA -0.042 4.128 4.170 -0.000 0.000 0.250 162 I C 2.673 178.547 176.117 -0.403 0.000 1.112 162 I CA 0.731 61.755 61.300 -0.459 0.000 1.438 162 I CB -0.254 37.210 38.000 -0.892 0.000 1.111 162 I HN 0.223 nan 8.210 nan 0.000 0.431 163 S N 1.123 116.569 115.700 -0.422 0.000 2.442 163 S HA -0.191 4.279 4.470 -0.000 0.000 0.236 163 S C 1.268 175.794 174.600 -0.123 0.000 1.007 163 S CA 0.544 58.581 58.200 -0.271 0.000 0.965 163 S CB -0.074 62.797 63.200 -0.549 0.000 0.773 163 S HN 0.380 nan 8.310 nan 0.000 0.504 164 R N -0.161 120.267 120.500 -0.119 0.000 3.953 164 R HA -0.177 4.163 4.340 -0.000 0.000 0.340 164 R C 0.467 176.747 176.300 -0.033 0.000 1.195 164 R CA 1.038 57.101 56.100 -0.062 0.000 0.929 164 R CB -2.721 27.550 30.300 -0.048 0.000 1.402 164 R HN 0.711 nan 8.270 nan 0.000 0.540 165 R N -0.893 119.591 120.500 -0.026 0.000 3.878 165 R HA -0.183 4.157 4.340 -0.000 0.000 0.330 165 R C 0.565 176.867 176.300 0.004 0.000 1.186 165 R CA 1.671 57.766 56.100 -0.008 0.000 0.885 165 R CB -1.043 29.243 30.300 -0.022 0.000 1.377 165 R HN 0.412 nan 8.270 nan 0.000 0.523 166 K N 0.894 121.305 120.400 0.018 0.000 2.487 166 K HA -0.027 4.293 4.320 -0.000 0.000 0.192 166 K C 0.139 176.781 176.600 0.068 0.000 1.027 166 K CA 0.983 57.291 56.287 0.036 0.000 1.054 166 K CB 0.143 32.665 32.500 0.035 0.000 0.824 166 K HN 0.361 nan 8.250 nan 0.000 0.510 167 D N -1.639 118.812 120.400 0.085 0.000 2.643 167 D HA 0.129 4.769 4.640 -0.000 0.000 0.283 167 D C -2.932 173.412 176.300 0.073 0.000 1.242 167 D CA -2.295 51.775 54.000 0.116 0.000 0.863 167 D CB 0.364 41.277 40.800 0.188 0.000 1.382 167 D HN -0.341 nan 8.370 nan 0.000 0.444 168 P HA 0.137 nan 4.420 nan 0.000 0.235 168 P C 0.601 177.915 177.300 0.023 0.000 1.670 168 P CA 0.109 63.194 63.100 -0.024 0.000 1.017 168 P CB -0.358 31.296 31.700 -0.077 0.000 1.945 169 S N 0.085 115.837 115.700 0.087 0.000 2.434 169 S HA -0.207 4.263 4.470 -0.000 0.000 0.243 169 S C 1.299 176.083 174.600 0.307 0.000 1.045 169 S CA 1.202 59.549 58.200 0.245 0.000 1.019 169 S CB -0.745 62.596 63.200 0.234 0.000 0.811 169 S HN 0.273 nan 8.310 nan 0.000 0.485 170 F N 1.093 121.076 119.950 0.056 0.000 2.502 170 F HA 0.158 4.684 4.527 -0.000 0.000 0.298 170 F C 2.296 178.101 175.800 0.008 0.000 1.111 170 F CA 0.100 58.123 58.000 0.040 0.000 1.445 170 F CB -1.082 37.951 39.000 0.055 0.000 1.081 170 F HN 0.279 nan 8.300 nan 0.000 0.558 171 G N -1.210 107.683 108.800 0.157 0.000 3.141 171 G HA2 0.086 4.046 3.960 -0.000 0.000 0.218 171 G HA3 0.086 4.046 3.960 -0.000 0.000 0.218 171 G C 1.266 176.223 174.900 0.095 0.000 1.170 171 G CA 0.305 45.460 45.100 0.091 0.000 0.769 171 G HN 0.210 nan 8.290 nan 0.000 0.546 172 V N 0.197 120.081 119.914 -0.050 0.000 3.620 172 V HA 0.580 4.700 4.120 -0.000 0.000 0.286 172 V C 0.120 176.117 176.094 -0.161 0.000 1.288 172 V CA 0.345 62.507 62.300 -0.229 0.000 1.178 172 V CB -0.815 30.596 31.823 -0.686 0.000 0.986 172 V HN 0.254 nan 8.190 nan 0.000 0.431 173 I N -0.487 120.054 120.570 -0.048 0.000 2.721 173 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 173 I C -0.314 175.790 176.117 -0.022 0.000 1.674 173 I CA 0.198 61.465 61.300 -0.054 0.000 0.993 173 I CB 2.182 40.147 38.000 -0.058 0.000 1.448 173 I HN 0.207 nan 8.210 nan 0.000 0.500 174 T N 1.294 115.823 114.554 -0.042 0.000 2.841 174 T HA 0.726 5.076 4.350 -0.000 0.000 0.276 174 T C 0.642 175.305 174.700 -0.061 0.000 1.003 174 T CA -0.140 61.942 62.100 -0.030 0.000 0.995 174 T CB 1.514 70.381 68.868 -0.002 0.000 1.260 174 T HN 1.809 nan 8.240 nan 0.000 0.581 175 G N 0.651 109.419 108.800 -0.053 0.000 2.225 175 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.264 175 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.264 175 G C -0.170 174.669 174.900 -0.101 0.000 1.060 175 G CA 0.294 45.352 45.100 -0.070 0.000 0.833 175 G HN 0.855 nan 8.290 nan 0.000 0.498 176 K N 0.264 120.601 120.400 -0.105 0.000 2.098 176 K HA 0.459 4.779 4.320 -0.000 0.000 0.257 176 K C -2.217 174.293 176.600 -0.150 0.000 0.999 176 K CA -1.885 54.312 56.287 -0.150 0.000 0.924 176 K CB 0.972 33.362 32.500 -0.184 0.000 1.028 176 K HN 0.038 nan 8.250 nan 0.000 0.466 177 P HA 0.089 nan 4.420 nan 0.000 0.275 177 P C -2.290 174.909 177.300 -0.168 0.000 1.227 177 P CA -1.398 61.608 63.100 -0.157 0.000 0.781 177 P CB 0.478 32.075 31.700 -0.172 0.000 0.906 178 P HA -0.170 nan 4.420 nan 0.000 0.219 178 P C 1.262 178.460 177.300 -0.170 0.000 1.146 178 P CA 1.438 64.452 63.100 -0.143 0.000 0.808 178 P CB -0.349 31.291 31.700 -0.100 0.000 0.779 179 S N -0.901 114.711 115.700 -0.146 0.000 2.571 179 S HA -0.037 4.433 4.470 -0.000 0.000 0.245 179 S C 0.902 175.398 174.600 -0.174 0.000 0.976 179 S CA 0.901 59.024 58.200 -0.129 0.000 0.954 179 S CB -1.336 61.809 63.200 -0.091 0.000 0.756 179 S HN 0.139 nan 8.310 nan 0.000 0.535 180 V N -4.978 114.754 119.914 -0.303 0.000 4.466 180 V HA 0.766 4.886 4.120 -0.000 0.000 0.679 180 V C 0.690 176.202 176.094 -0.970 0.000 2.033 180 V CA -0.411 61.518 62.300 -0.618 0.000 3.119 180 V CB -0.351 31.128 31.823 -0.573 0.000 0.977 180 V HN 0.646 nan 8.190 nan 0.000 0.641 181 G N -0.147 108.353 108.800 -0.501 0.000 2.238 181 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.217 181 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.217 181 G C 0.924 175.780 174.900 -0.074 0.000 0.996 181 G CA -0.026 44.953 45.100 -0.202 0.000 0.632 181 G HN 1.873 nan 8.290 nan 0.000 0.503 182 G N 0.190 108.887 108.800 -0.171 0.000 2.712 182 G HA2 0.618 4.578 3.960 -0.000 0.000 0.258 182 G HA3 0.618 4.578 3.960 -0.000 0.000 0.258 182 G C 0.346 175.219 174.900 -0.044 0.000 1.241 182 G CA 0.599 45.639 45.100 -0.100 0.000 0.923 182 G HN 1.678 nan 8.290 nan 0.000 0.548 183 I N -4.282 116.273 120.570 -0.025 0.000 3.458 183 I HA 0.809 4.978 4.170 -0.000 0.000 0.316 183 I C -0.819 175.299 176.117 0.001 0.000 1.202 183 I CA -1.225 60.075 61.300 0.001 0.000 0.929 183 I CB 1.659 39.674 38.000 0.025 0.000 1.340 183 I HN 0.422 nan 8.210 nan 0.000 0.481 184 V N -0.036 119.889 119.914 0.019 0.000 3.164 184 V HA 0.796 4.916 4.120 -0.000 0.000 0.313 184 V C 0.742 176.858 176.094 0.038 0.000 1.188 184 V CA 0.058 62.368 62.300 0.018 0.000 1.058 184 V CB 1.377 33.209 31.823 0.016 0.000 1.110 184 V HN 1.508 nan 8.190 nan 0.000 0.453 185 A N 0.723 123.557 122.820 0.024 0.000 3.383 185 A HA -0.247 4.073 4.320 -0.000 0.000 0.264 185 A C 1.625 179.232 177.584 0.038 0.000 1.154 185 A CA 1.912 53.971 52.037 0.037 0.000 1.179 185 A CB -1.700 17.354 19.000 0.090 0.000 1.133 185 A HN 1.032 nan 8.150 nan 0.000 0.933 186 R N -0.571 119.942 120.500 0.023 0.000 2.254 186 R HA 0.317 4.657 4.340 -0.000 0.000 0.195 186 R C 1.910 178.198 176.300 -0.020 0.000 0.957 186 R CA 0.913 57.024 56.100 0.018 0.000 1.024 186 R CB -0.229 30.081 30.300 0.017 0.000 0.952 186 R HN 0.619 nan 8.270 nan 0.000 0.484 187 M N 1.628 121.199 119.600 -0.049 0.000 2.254 187 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 187 M C 0.392 176.559 176.300 -0.222 0.000 1.066 187 M CA 1.689 56.947 55.300 -0.069 0.000 1.123 187 M CB 0.144 32.730 32.600 -0.024 0.000 1.388 187 M HN 0.244 nan 8.290 nan 0.000 0.425 188 D N -1.026 119.149 120.400 -0.374 0.000 2.440 188 D HA 0.148 4.788 4.640 -0.000 0.000 0.216 188 D C 1.224 177.388 176.300 -0.226 0.000 1.150 188 D CA 0.427 54.086 54.000 -0.568 0.000 0.832 188 D CB -0.221 40.051 40.800 -0.880 0.000 0.992 188 D HN 0.150 nan 8.370 nan 0.000 0.502 189 A N 1.221 123.977 122.820 -0.105 0.000 1.869 189 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 189 A C 2.268 179.845 177.584 -0.013 0.000 1.203 189 A CA 2.573 54.601 52.037 -0.015 0.000 0.638 189 A CB -1.252 17.758 19.000 0.017 0.000 0.831 189 A HN 0.302 nan 8.150 nan 0.000 0.450 190 T N -0.165 114.378 114.554 -0.018 0.000 2.674 190 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 190 T C 2.235 176.918 174.700 -0.028 0.000 1.039 190 T CA 1.955 64.051 62.100 -0.007 0.000 1.150 190 T CB -0.524 68.349 68.868 0.008 0.000 0.864 190 T HN 0.647 nan 8.240 nan 0.000 0.427 191 A N 1.260 124.056 122.820 -0.040 0.000 1.930 191 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 191 A C 2.253 179.767 177.584 -0.117 0.000 1.175 191 A CA 1.860 53.864 52.037 -0.055 0.000 0.627 191 A CB -0.528 18.471 19.000 -0.002 0.000 0.815 191 A HN 0.448 nan 8.150 nan 0.000 0.443 192 R N -0.510 119.906 120.500 -0.139 0.000 2.066 192 R HA -0.061 4.278 4.340 -0.000 0.000 0.232 192 R C 2.258 178.396 176.300 -0.270 0.000 1.131 192 R CA 1.633 57.605 56.100 -0.214 0.000 0.955 192 R CB -0.770 29.448 30.300 -0.138 0.000 0.851 192 R HN 0.407 nan 8.270 nan 0.000 0.432 193 G N 0.111 108.884 108.800 -0.046 0.000 2.459 193 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 193 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 193 G C 1.573 176.465 174.900 -0.014 0.000 1.183 193 G CA 0.859 46.012 45.100 0.089 0.000 0.776 193 G HN 0.498 nan 8.290 nan 0.000 0.552 194 A N 1.185 123.962 122.820 -0.072 0.000 1.997 194 A HA -0.127 4.193 4.320 -0.000 0.000 0.221 194 A C 2.733 180.201 177.584 -0.193 0.000 1.172 194 A CA 2.907 54.881 52.037 -0.104 0.000 0.645 194 A CB -0.749 18.198 19.000 -0.089 0.000 0.813 194 A HN 0.843 nan 8.150 nan 0.000 0.454 195 S N -1.648 113.876 115.700 -0.295 0.000 2.406 195 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 195 S C 1.827 176.164 174.600 -0.438 0.000 1.020 195 S CA 1.192 59.138 58.200 -0.423 0.000 0.965 195 S CB -0.737 62.211 63.200 -0.421 0.000 0.798 195 S HN 0.533 nan 8.310 nan 0.000 0.488 196 Y N 3.368 123.585 120.300 -0.138 0.000 2.200 196 Y HA -0.069 4.481 4.550 -0.000 0.000 0.290 196 Y C 3.304 179.058 175.900 -0.244 0.000 1.137 196 Y CA 1.025 59.058 58.100 -0.112 0.000 1.163 196 Y CB -1.631 36.825 38.460 -0.007 0.000 0.988 196 Y HN 0.548 nan 8.280 nan 0.000 0.518 197 T N -2.800 111.679 114.554 -0.126 0.000 2.788 197 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 197 T C 1.976 176.336 174.700 -0.567 0.000 1.044 197 T CA 1.462 63.321 62.100 -0.402 0.000 1.139 197 T CB -1.106 67.647 68.868 -0.192 0.000 0.867 197 T HN 0.125 nan 8.240 nan 0.000 0.454 198 V N 1.345 121.026 119.914 -0.387 0.000 2.515 198 V HA -0.077 4.043 4.120 -0.000 0.000 0.250 198 V C 2.963 178.816 176.094 -0.402 0.000 1.058 198 V CA 1.769 63.842 62.300 -0.379 0.000 1.064 198 V CB -0.817 30.806 31.823 -0.333 0.000 0.675 198 V HN 0.459 nan 8.190 nan 0.000 0.461 199 R N 0.025 120.289 120.500 -0.393 0.000 2.075 199 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 199 R C 2.467 178.608 176.300 -0.264 0.000 1.140 199 R CA 1.707 57.650 56.100 -0.261 0.000 0.928 199 R CB -0.238 30.012 30.300 -0.083 0.000 0.834 199 R HN 0.425 nan 8.270 nan 0.000 0.429 200 E N 0.593 120.560 120.200 -0.388 0.000 2.086 200 E HA -0.282 4.068 4.350 -0.000 0.000 0.205 200 E C 1.857 178.054 176.600 -0.671 0.000 1.027 200 E CA 1.698 57.769 56.400 -0.548 0.000 0.830 200 E CB -0.722 28.268 29.700 -1.184 0.000 0.751 200 E HN 0.481 nan 8.360 nan 0.000 0.456 201 A N 1.634 123.895 122.820 -0.931 0.000 1.859 201 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 201 A C 2.509 179.944 177.584 -0.249 0.000 1.209 201 A CA 3.279 55.007 52.037 -0.515 0.000 0.639 201 A CB -1.208 17.564 19.000 -0.379 0.000 0.835 201 A HN 0.331 nan 8.150 nan 0.000 0.450 202 A N -0.652 122.043 122.820 -0.209 0.000 1.909 202 A HA -0.334 3.986 4.320 -0.000 0.000 0.221 202 A C 2.152 179.713 177.584 -0.038 0.000 1.223 202 A CA 2.554 54.532 52.037 -0.100 0.000 0.658 202 A CB -0.688 18.256 19.000 -0.093 0.000 0.831 202 A HN 0.598 nan 8.150 nan 0.000 0.462 203 K N -0.990 119.397 120.400 -0.021 0.000 2.026 203 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 203 K C 2.400 179.078 176.600 0.130 0.000 1.048 203 K CA 1.141 57.482 56.287 0.090 0.000 0.929 203 K CB -0.375 32.247 32.500 0.202 0.000 0.713 203 K HN 0.483 nan 8.250 nan 0.000 0.439 204 A N 1.080 123.939 122.820 0.065 0.000 1.892 204 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 204 A C 1.882 179.523 177.584 0.095 0.000 1.188 204 A CA 1.488 53.553 52.037 0.046 0.000 0.631 204 A CB -0.590 18.151 19.000 -0.431 0.000 0.822 204 A HN 0.186 nan 8.150 nan 0.000 0.447 205 L N -0.967 120.282 121.223 0.042 0.000 2.456 205 L HA 0.093 4.433 4.340 -0.000 0.000 0.224 205 L C 1.997 178.906 176.870 0.066 0.000 1.148 205 L CA 1.371 56.248 54.840 0.063 0.000 0.825 205 L CB -1.242 40.834 42.059 0.028 0.000 0.937 205 L HN 0.764 nan 8.230 nan 0.000 0.450 206 G N -0.753 108.088 108.800 0.069 0.000 2.184 206 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.264 206 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.264 206 G C 0.609 175.536 174.900 0.044 0.000 0.975 206 G CA 0.659 45.797 45.100 0.063 0.000 0.642 206 G HN 0.409 nan 8.290 nan 0.000 0.536 207 M N 0.761 120.379 119.600 0.031 0.000 2.255 207 M HA 0.578 5.058 4.480 -0.000 0.000 0.336 207 M C -0.640 175.672 176.300 0.019 0.000 1.135 207 M CA -0.318 54.995 55.300 0.020 0.000 1.145 207 M CB 1.025 33.630 32.600 0.008 0.000 1.473 207 M HN 0.079 nan 8.290 nan 0.000 0.462 208 D N 3.680 124.093 120.400 0.022 0.000 2.381 208 D HA 0.269 4.909 4.640 -0.000 0.000 0.235 208 D C 0.581 176.897 176.300 0.026 0.000 1.068 208 D CA -0.409 53.608 54.000 0.029 0.000 0.832 208 D CB 0.856 41.675 40.800 0.032 0.000 1.101 208 D HN 0.782 nan 8.370 nan 0.000 0.515 209 L N 2.610 123.852 121.223 0.031 0.000 2.131 209 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 209 L C 1.595 178.495 176.870 0.050 0.000 1.092 209 L CA 0.645 55.504 54.840 0.032 0.000 0.759 209 L CB -0.432 41.644 42.059 0.029 0.000 0.903 209 L HN 0.410 nan 8.230 nan 0.000 0.435 210 K N 1.000 121.436 120.400 0.061 0.000 2.473 210 K HA -0.001 4.318 4.320 -0.000 0.000 0.277 210 K C 1.023 177.643 176.600 0.033 0.000 1.052 210 K CA 0.855 57.173 56.287 0.050 0.000 1.114 210 K CB 0.072 32.595 32.500 0.038 0.000 0.869 210 K HN 0.317 nan 8.250 nan 0.000 0.481 211 G N 3.027 111.845 108.800 0.029 0.000 2.176 211 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 211 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 211 G C -0.020 174.890 174.900 0.016 0.000 0.979 211 G CA 0.175 45.286 45.100 0.019 0.000 0.641 211 G HN 0.565 nan 8.290 nan 0.000 0.530 212 K N 0.849 121.260 120.400 0.017 0.000 2.155 212 K HA 0.625 4.944 4.320 -0.000 0.000 0.237 212 K C 0.862 177.468 176.600 0.009 0.000 1.040 212 K CA 0.551 56.846 56.287 0.012 0.000 0.912 212 K CB 0.184 32.688 32.500 0.007 0.000 1.137 212 K HN 0.570 nan 8.250 nan 0.000 0.498 213 T N -2.272 112.287 114.554 0.009 0.000 2.885 213 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 213 T C 0.088 174.791 174.700 0.004 0.000 1.019 213 T CA -0.849 61.256 62.100 0.009 0.000 1.010 213 T CB 1.153 70.035 68.868 0.022 0.000 1.022 213 T HN 0.498 nan 8.240 nan 0.000 0.466 214 I N 0.863 121.435 120.570 0.003 0.000 2.769 214 I HA 0.709 4.879 4.170 -0.000 0.000 0.298 214 I C -1.463 174.662 176.117 0.013 0.000 1.128 214 I CA -1.322 59.978 61.300 0.000 0.000 1.031 214 I CB 1.979 39.970 38.000 -0.015 0.000 1.235 214 I HN 1.039 nan 8.210 nan 0.000 0.423 215 A N 7.442 130.275 122.820 0.021 0.000 2.356 215 A HA 0.782 5.102 4.320 -0.000 0.000 0.310 215 A C -1.404 176.201 177.584 0.034 0.000 1.075 215 A CA -0.411 51.647 52.037 0.035 0.000 0.746 215 A CB 1.174 20.204 19.000 0.052 0.000 1.221 215 A HN 0.548 nan 8.150 nan 0.000 0.443 216 I N 1.760 122.358 120.570 0.048 0.000 2.382 216 I HA 0.277 4.446 4.170 -0.000 0.000 0.286 216 I C 0.295 176.457 176.117 0.075 0.000 1.002 216 I CA -0.073 61.265 61.300 0.063 0.000 1.135 216 I CB 1.978 40.035 38.000 0.095 0.000 1.288 216 I HN 0.772 nan 8.210 nan 0.000 0.448 217 Q N 6.304 126.141 119.800 0.061 0.000 2.337 217 Q HA 0.578 4.918 4.340 -0.000 0.000 0.255 217 Q C -0.114 175.933 176.000 0.078 0.000 0.997 217 Q CA -0.185 55.656 55.803 0.062 0.000 0.925 217 Q CB 0.894 29.659 28.738 0.045 0.000 1.212 217 Q HN 0.938 nan 8.270 nan 0.000 0.436 218 G N 3.114 111.977 108.800 0.104 0.000 2.770 218 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 218 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 218 G C -1.705 173.327 174.900 0.221 0.000 1.180 218 G CA -0.674 44.501 45.100 0.124 0.000 0.767 218 G HN 0.596 nan 8.290 nan 0.000 0.646 219 Y N 2.105 122.426 120.300 0.035 0.000 2.512 219 Y HA 0.536 5.086 4.550 -0.000 0.000 0.326 219 Y C 0.937 176.865 175.900 0.047 0.000 1.008 219 Y CA 0.356 58.483 58.100 0.045 0.000 1.139 219 Y CB 0.419 38.900 38.460 0.034 0.000 1.137 219 Y HN 1.031 nan 8.280 nan 0.000 0.630 220 G N 0.523 109.317 108.800 -0.010 0.000 2.890 220 G HA2 0.039 3.999 3.960 -0.000 0.000 0.189 220 G HA3 0.039 3.999 3.960 -0.000 0.000 0.189 220 G C 0.530 175.382 174.900 -0.080 0.000 1.342 220 G CA -0.342 44.739 45.100 -0.030 0.000 1.026 220 G HN 0.319 nan 8.290 nan 0.000 0.579 221 N N -0.258 118.438 118.700 -0.007 0.000 2.043 221 N HA -0.105 4.635 4.740 -0.000 0.000 0.193 221 N C 2.430 178.000 175.510 0.100 0.000 1.037 221 N CA 2.174 55.262 53.050 0.063 0.000 0.851 221 N CB -0.390 38.181 38.487 0.139 0.000 1.027 221 N HN 0.443 nan 8.380 nan 0.000 0.422 222 A N -0.330 122.534 122.820 0.073 0.000 1.858 222 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 222 A C 2.348 179.924 177.584 -0.015 0.000 1.190 222 A CA 2.011 54.081 52.037 0.055 0.000 0.617 222 A CB -1.509 17.510 19.000 0.031 0.000 0.827 222 A HN 0.448 nan 8.150 nan 0.000 0.443 223 G N -1.578 107.194 108.800 -0.046 0.000 2.446 223 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 223 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 223 G C 1.575 176.314 174.900 -0.269 0.000 1.168 223 G CA 1.403 46.462 45.100 -0.069 0.000 0.771 223 G HN 0.592 nan 8.290 nan 0.000 0.551 224 Y N 0.628 120.535 120.300 -0.654 0.000 2.097 224 Y HA -0.176 4.374 4.550 -0.000 0.000 0.282 224 Y C 2.527 178.154 175.900 -0.455 0.000 1.152 224 Y CA 1.251 58.763 58.100 -0.980 0.000 1.136 224 Y CB -0.725 37.180 38.460 -0.925 0.000 0.975 224 Y HN 0.248 nan 8.280 nan 0.000 0.498 225 Y N -0.661 119.282 120.300 -0.595 0.000 2.274 225 Y HA -0.232 4.318 4.550 -0.000 0.000 0.290 225 Y C 2.655 178.346 175.900 -0.348 0.000 1.145 225 Y CA 1.756 59.538 58.100 -0.530 0.000 1.203 225 Y CB -0.824 37.485 38.460 -0.250 0.000 0.984 225 Y HN 0.302 nan 8.280 nan 0.000 0.533 226 M N -0.109 119.433 119.600 -0.097 0.000 2.117 226 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 226 M C 2.242 178.495 176.300 -0.078 0.000 1.065 226 M CA 1.915 57.170 55.300 -0.074 0.000 1.114 226 M CB -0.537 32.032 32.600 -0.052 0.000 1.361 226 M HN 0.143 nan 8.290 nan 0.000 0.408 227 A N -0.302 122.458 122.820 -0.099 0.000 1.877 227 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 227 A C 2.255 179.798 177.584 -0.068 0.000 1.186 227 A CA 2.083 54.101 52.037 -0.032 0.000 0.620 227 A CB -0.771 18.296 19.000 0.110 0.000 0.822 227 A HN 0.574 nan 8.150 nan 0.000 0.443 228 K N -0.535 119.746 120.400 -0.199 0.000 2.002 228 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 228 K C 1.871 178.446 176.600 -0.042 0.000 1.048 228 K CA 1.554 57.755 56.287 -0.142 0.000 0.930 228 K CB -0.306 32.016 32.500 -0.297 0.000 0.714 228 K HN 0.496 nan 8.250 nan 0.000 0.438 229 I N 0.723 121.276 120.570 -0.029 0.000 2.113 229 I HA -0.317 3.853 4.170 -0.000 0.000 0.238 229 I C 2.323 178.520 176.117 0.133 0.000 1.070 229 I CA 1.036 62.357 61.300 0.036 0.000 1.332 229 I CB -0.191 37.819 38.000 0.017 0.000 1.044 229 I HN 0.234 nan 8.210 nan 0.000 0.402 230 M N 0.463 120.125 119.600 0.103 0.000 2.149 230 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 230 M C 2.577 178.971 176.300 0.156 0.000 1.064 230 M CA 2.087 57.480 55.300 0.156 0.000 1.102 230 M CB -1.622 30.978 32.600 0.001 0.000 1.369 230 M HN 0.428 nan 8.290 nan 0.000 0.408 231 S N -0.927 114.816 115.700 0.072 0.000 2.388 231 S HA -0.014 4.456 4.470 -0.000 0.000 0.223 231 S C 1.888 176.507 174.600 0.031 0.000 1.034 231 S CA 0.712 58.939 58.200 0.045 0.000 0.963 231 S CB -0.312 62.900 63.200 0.020 0.000 0.827 231 S HN 0.501 nan 8.310 nan 0.000 0.481 232 E N 1.250 121.462 120.200 0.019 0.000 2.046 232 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 232 E C 2.253 178.822 176.600 -0.051 0.000 0.982 232 E CA 1.248 57.644 56.400 -0.007 0.000 0.800 232 E CB -0.008 29.690 29.700 -0.003 0.000 0.756 232 E HN 0.686 nan 8.360 nan 0.000 0.449 233 E N -0.531 119.616 120.200 -0.088 0.000 2.140 233 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 233 E C 1.517 177.817 176.600 -0.499 0.000 0.973 233 E CA 0.619 56.837 56.400 -0.302 0.000 0.829 233 E CB 0.149 29.592 29.700 -0.429 0.000 0.781 233 E HN 0.326 nan 8.360 nan 0.000 0.466 234 Y N -0.137 120.148 120.300 -0.024 0.000 2.503 234 Y HA 0.235 4.785 4.550 -0.000 0.000 0.278 234 Y C 1.641 177.531 175.900 -0.015 0.000 1.111 234 Y CA 0.511 58.599 58.100 -0.021 0.000 1.270 234 Y CB 0.763 39.203 38.460 -0.033 0.000 1.063 234 Y HN 0.118 nan 8.280 nan 0.000 0.548 235 G N 0.316 109.160 108.800 0.073 0.000 2.132 235 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.228 235 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.228 235 G C 0.118 175.048 174.900 0.051 0.000 1.000 235 G CA -0.126 45.000 45.100 0.043 0.000 0.693 235 G HN 0.186 nan 8.290 nan 0.000 0.515 236 M N -0.217 119.422 119.600 0.065 0.000 2.227 236 M HA 0.375 4.855 4.480 -0.000 0.000 0.316 236 M C 0.675 176.985 176.300 0.017 0.000 1.144 236 M CA 0.032 55.355 55.300 0.039 0.000 1.121 236 M CB 0.819 33.441 32.600 0.036 0.000 1.440 236 M HN -0.051 nan 8.290 nan 0.000 0.473 237 K N 1.735 122.137 120.400 0.004 0.000 2.281 237 K HA 0.350 4.669 4.320 -0.000 0.000 0.272 237 K C -1.306 175.281 176.600 -0.022 0.000 1.048 237 K CA -0.389 55.890 56.287 -0.012 0.000 0.898 237 K CB 1.088 33.577 32.500 -0.018 0.000 1.128 237 K HN 0.401 nan 8.250 nan 0.000 0.460 238 V N 4.908 124.805 119.914 -0.029 0.000 2.370 238 V HA -0.026 4.094 4.120 -0.000 0.000 0.257 238 V C 1.303 177.351 176.094 -0.077 0.000 1.064 238 V CA -0.080 62.200 62.300 -0.034 0.000 0.975 238 V CB 0.510 32.321 31.823 -0.019 0.000 1.067 238 V HN 0.638 nan 8.190 nan 0.000 0.485 239 V N 2.069 121.935 119.914 -0.080 0.000 3.608 239 V HA 0.712 4.832 4.120 -0.000 0.000 0.269 239 V C 0.672 176.652 176.094 -0.190 0.000 1.245 239 V CA 0.731 62.923 62.300 -0.180 0.000 1.138 239 V CB -0.153 31.582 31.823 -0.145 0.000 0.841 239 V HN 0.891 nan 8.190 nan 0.000 0.451 240 A N -0.581 122.201 122.820 -0.063 0.000 2.573 240 A HA 0.751 5.071 4.320 -0.000 0.000 0.299 240 A C -1.081 176.496 177.584 -0.012 0.000 1.060 240 A CA -0.132 51.899 52.037 -0.010 0.000 0.736 240 A CB 1.511 20.594 19.000 0.138 0.000 1.280 240 A HN 0.578 nan 8.150 nan 0.000 0.401 241 V N 0.476 120.358 119.914 -0.052 0.000 3.167 241 V HA 0.990 5.110 4.120 -0.000 0.000 0.310 241 V C 0.149 176.217 176.094 -0.044 0.000 1.207 241 V CA -0.091 62.178 62.300 -0.051 0.000 1.059 241 V CB 2.121 33.846 31.823 -0.164 0.000 1.079 241 V HN 1.967 nan 8.190 nan 0.000 0.446 242 S N 0.317 116.016 115.700 -0.001 0.000 2.567 242 S HA 0.691 5.161 4.470 -0.000 0.000 0.270 242 S C -1.922 172.714 174.600 0.060 0.000 1.152 242 S CA -0.486 57.727 58.200 0.021 0.000 0.835 242 S CB 2.464 65.688 63.200 0.040 0.000 1.115 242 S HN 1.157 nan 8.310 nan 0.000 0.459 243 D N 0.074 120.509 120.400 0.058 0.000 2.781 243 D HA 0.347 4.987 4.640 -0.000 0.000 0.295 243 D C 1.037 177.375 176.300 0.063 0.000 1.143 243 D CA 0.080 54.128 54.000 0.079 0.000 1.076 243 D CB 0.276 41.132 40.800 0.094 0.000 1.444 243 D HN 0.525 nan 8.370 nan 0.000 0.567 244 T N 0.050 114.642 114.554 0.063 0.000 2.774 244 T HA -0.254 4.096 4.350 -0.000 0.000 0.264 244 T C 1.473 176.200 174.700 0.044 0.000 1.037 244 T CA 2.217 64.347 62.100 0.051 0.000 1.152 244 T CB -0.212 68.686 68.868 0.049 0.000 0.842 244 T HN 0.420 nan 8.240 nan 0.000 0.483 245 K N 0.100 120.528 120.400 0.046 0.000 2.262 245 K HA 0.440 4.760 4.320 -0.000 0.000 0.200 245 K C 1.161 177.787 176.600 0.043 0.000 1.058 245 K CA 0.526 56.838 56.287 0.042 0.000 0.974 245 K CB 0.741 33.267 32.500 0.044 0.000 0.910 245 K HN 0.419 nan 8.250 nan 0.000 0.484 246 G N -0.897 107.932 108.800 0.048 0.000 2.489 246 G HA2 0.486 4.446 3.960 -0.000 0.000 0.305 246 G HA3 0.486 4.446 3.960 -0.000 0.000 0.305 246 G C -1.132 173.796 174.900 0.046 0.000 1.311 246 G CA -0.447 44.680 45.100 0.046 0.000 0.813 246 G HN 0.209 nan 8.290 nan 0.000 0.480 247 G N -1.328 107.499 108.800 0.046 0.000 3.075 247 G HA2 0.917 4.877 3.960 -0.000 0.000 0.253 247 G HA3 0.917 4.877 3.960 -0.000 0.000 0.253 247 G C -0.629 174.301 174.900 0.051 0.000 1.353 247 G CA -0.287 44.838 45.100 0.041 0.000 1.051 247 G HN 1.601 nan 8.290 nan 0.000 0.553 248 I N -3.551 117.050 120.570 0.051 0.000 2.908 248 I HA 0.711 4.881 4.170 -0.000 0.000 0.300 248 I C -2.001 174.177 176.117 0.103 0.000 1.385 248 I CA -1.250 60.091 61.300 0.068 0.000 1.004 248 I CB 2.518 40.537 38.000 0.030 0.000 1.309 248 I HN 0.581 nan 8.210 nan 0.000 0.449 249 Y N 3.686 123.981 120.300 -0.007 0.000 2.504 249 Y HA 0.711 5.260 4.550 -0.000 0.000 0.344 249 Y C -1.668 174.230 175.900 -0.003 0.000 1.023 249 Y CA -0.652 57.443 58.100 -0.009 0.000 1.020 249 Y CB 2.013 40.470 38.460 -0.004 0.000 1.282 249 Y HN 0.833 nan 8.280 nan 0.000 0.454 250 N N 6.697 124.759 118.700 -1.062 0.000 2.905 250 N HA 0.256 4.996 4.740 -0.000 0.000 0.255 250 N C -2.865 172.242 175.510 -0.670 0.000 1.199 250 N CA -1.701 50.931 53.050 -0.697 0.000 0.911 250 N CB 2.127 40.461 38.487 -0.256 0.000 1.550 250 N HN 0.348 nan 8.380 nan 0.000 0.599 251 P HA -0.074 nan 4.420 nan 0.000 0.220 251 P C 0.395 177.617 177.300 -0.130 0.000 1.144 251 P CA 1.097 64.055 63.100 -0.236 0.000 0.800 251 P CB 0.440 32.132 31.700 -0.014 0.000 0.772 252 D N -1.371 118.954 120.400 -0.125 0.000 2.271 252 D HA 0.160 4.799 4.640 -0.000 0.000 0.206 252 D C 1.201 177.458 176.300 -0.072 0.000 0.967 252 D CA 1.203 55.160 54.000 -0.071 0.000 0.867 252 D CB 0.191 40.960 40.800 -0.050 0.000 0.960 252 D HN 0.134 nan 8.370 nan 0.000 0.509 253 G N -0.022 108.714 108.800 -0.107 0.000 2.528 253 G HA2 0.009 3.969 3.960 -0.000 0.000 0.681 253 G HA3 0.009 3.969 3.960 -0.000 0.000 0.681 253 G C -1.132 173.713 174.900 -0.090 0.000 1.340 253 G CA -0.896 44.150 45.100 -0.090 0.000 0.855 253 G HN 0.073 nan 8.290 nan 0.000 0.649 254 L N 1.120 122.282 121.223 -0.102 0.000 2.358 254 L HA 0.608 4.948 4.340 -0.000 0.000 0.268 254 L C 0.467 177.289 176.870 -0.081 0.000 1.032 254 L CA -1.258 53.508 54.840 -0.123 0.000 0.805 254 L CB 1.655 43.594 42.059 -0.199 0.000 1.253 254 L HN 0.605 nan 8.230 nan 0.000 0.452 255 N N 0.759 119.407 118.700 -0.087 0.000 2.558 255 N HA 0.235 4.975 4.740 -0.000 0.000 0.242 255 N C 0.469 175.974 175.510 -0.008 0.000 0.979 255 N CA -0.061 52.977 53.050 -0.021 0.000 0.931 255 N CB 1.850 40.348 38.487 0.018 0.000 1.122 255 N HN 0.754 nan 8.380 nan 0.000 0.508 256 A N 3.404 126.269 122.820 0.075 0.000 1.997 256 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 256 A C 1.492 179.271 177.584 0.325 0.000 1.172 256 A CA 1.633 53.823 52.037 0.255 0.000 0.645 256 A CB -0.118 19.063 19.000 0.301 0.000 0.813 256 A HN 0.687 nan 8.150 nan 0.000 0.454 257 D N -0.644 119.884 120.400 0.214 0.000 2.123 257 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 257 D C 1.951 178.308 176.300 0.095 0.000 0.976 257 D CA 1.296 55.389 54.000 0.155 0.000 0.831 257 D CB -0.415 40.463 40.800 0.130 0.000 0.974 257 D HN 0.653 nan 8.370 nan 0.000 0.469 258 E N 0.425 120.674 120.200 0.081 0.000 2.058 258 E HA -0.127 4.222 4.350 -0.000 0.000 0.194 258 E C 2.315 178.935 176.600 0.034 0.000 0.997 258 E CA 0.774 57.250 56.400 0.126 0.000 0.801 258 E CB 0.075 29.885 29.700 0.184 0.000 0.746 258 E HN 0.041 nan 8.360 nan 0.000 0.450 259 V N 1.412 121.141 119.914 -0.309 0.000 2.287 259 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 259 V C 2.371 178.435 176.094 -0.051 0.000 1.053 259 V CA 1.663 63.663 62.300 -0.500 0.000 1.027 259 V CB -0.451 30.973 31.823 -0.665 0.000 0.646 259 V HN 0.243 nan 8.190 nan 0.000 0.447 260 L N 0.579 121.876 121.223 0.122 0.000 2.056 260 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 260 L C 2.439 179.346 176.870 0.062 0.000 1.078 260 L CA 2.176 57.096 54.840 0.134 0.000 0.749 260 L CB -0.737 41.205 42.059 -0.196 0.000 0.901 260 L HN 0.204 nan 8.230 nan 0.000 0.433 261 A N -0.665 122.208 122.820 0.087 0.000 1.877 261 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 261 A C 2.289 179.974 177.584 0.168 0.000 1.186 261 A CA 1.733 53.831 52.037 0.102 0.000 0.620 261 A CB -1.543 17.534 19.000 0.128 0.000 0.822 261 A HN 0.784 nan 8.150 nan 0.000 0.443 262 W N 1.000 122.356 121.300 0.092 0.000 2.305 262 W HA -0.292 4.368 4.660 -0.000 0.000 0.308 262 W C 2.176 178.741 176.519 0.076 0.000 1.226 262 W CA 2.531 59.959 57.345 0.139 0.000 1.253 262 W CB -0.097 29.564 29.460 0.336 0.000 1.146 262 W HN 0.458 nan 8.180 nan 0.000 0.507 263 K N 0.624 121.125 120.400 0.169 0.000 2.062 263 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 263 K C 2.130 178.712 176.600 -0.030 0.000 1.051 263 K CA 1.366 57.688 56.287 0.059 0.000 0.941 263 K CB -0.352 32.219 32.500 0.118 0.000 0.719 263 K HN -0.265 nan 8.250 nan 0.000 0.440 264 K N 0.814 121.204 120.400 -0.016 0.000 2.057 264 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 264 K C 2.001 178.549 176.600 -0.086 0.000 1.049 264 K CA 1.297 57.556 56.287 -0.047 0.000 0.931 264 K CB -0.032 32.442 32.500 -0.043 0.000 0.714 264 K HN 0.099 nan 8.250 nan 0.000 0.440 265 K N -0.257 120.066 120.400 -0.129 0.000 2.099 265 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 265 K C 2.271 178.708 176.600 -0.272 0.000 1.047 265 K CA 1.011 57.191 56.287 -0.179 0.000 0.963 265 K CB -0.611 31.776 32.500 -0.188 0.000 0.759 265 K HN 0.035 nan 8.250 nan 0.000 0.451 266 T N -0.841 113.449 114.554 -0.439 0.000 2.809 266 T HA 0.022 4.372 4.350 -0.000 0.000 0.260 266 T C 1.210 175.762 174.700 -0.246 0.000 1.039 266 T CA 1.755 63.560 62.100 -0.492 0.000 1.141 266 T CB -0.025 68.287 68.868 -0.927 0.000 0.869 266 T HN 0.504 nan 8.240 nan 0.000 0.437 267 G N 0.269 108.970 108.800 -0.165 0.000 2.296 267 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.188 267 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.188 267 G C 0.246 175.132 174.900 -0.022 0.000 1.000 267 G CA 0.391 45.446 45.100 -0.074 0.000 0.672 267 G HN 0.931 nan 8.290 nan 0.000 0.483 268 S N -1.735 113.961 115.700 -0.007 0.000 2.615 268 S HA 0.522 4.992 4.470 -0.000 0.000 0.268 268 S C 1.059 175.752 174.600 0.155 0.000 1.146 268 S CA 0.748 58.987 58.200 0.064 0.000 0.818 268 S CB 1.083 64.320 63.200 0.063 0.000 1.111 268 S HN 1.638 nan 8.310 nan 0.000 0.465 269 V N 0.237 120.234 119.914 0.139 0.000 3.461 269 V HA 0.386 4.506 4.120 -0.000 0.000 0.267 269 V C 0.951 177.180 176.094 0.224 0.000 1.186 269 V CA 0.692 63.084 62.300 0.153 0.000 1.154 269 V CB -1.025 30.759 31.823 -0.064 0.000 0.802 269 V HN 0.731 nan 8.190 nan 0.000 0.474 270 K N 1.071 121.591 120.400 0.199 0.000 2.448 270 K HA 0.021 4.341 4.320 -0.000 0.000 0.278 270 K C 0.417 177.191 176.600 0.290 0.000 1.009 270 K CA 0.885 57.283 56.287 0.185 0.000 0.995 270 K CB 0.136 32.715 32.500 0.131 0.000 0.917 270 K HN 0.492 nan 8.250 nan 0.000 0.481 271 D N 1.482 122.007 120.400 0.209 0.000 2.876 271 D HA -0.241 4.399 4.640 -0.000 0.000 0.196 271 D C -0.134 176.212 176.300 0.078 0.000 1.014 271 D CA 0.696 54.813 54.000 0.196 0.000 1.012 271 D CB -1.452 39.520 40.800 0.287 0.000 1.080 271 D HN 0.510 nan 8.370 nan 0.000 0.438 272 F N 2.206 122.056 119.950 -0.167 0.000 2.604 272 F HA 0.109 4.636 4.527 -0.000 0.000 0.390 272 F C -1.616 173.851 175.800 -0.554 0.000 1.053 272 F CA -0.511 57.047 58.000 -0.738 0.000 1.256 272 F CB 0.356 39.060 39.000 -0.494 0.000 0.996 272 F HN -0.201 nan 8.300 nan 0.000 0.564 273 P HA 0.117 nan 4.420 nan 0.000 0.266 273 P C 0.582 177.489 177.300 -0.656 0.000 1.193 273 P CA 1.569 64.102 63.100 -0.945 0.000 0.770 273 P CB 0.486 31.541 31.700 -1.074 0.000 0.836 274 G N 1.088 109.686 108.800 -0.338 0.000 2.228 274 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.270 274 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.270 274 G C 0.402 175.247 174.900 -0.091 0.000 0.976 274 G CA 0.381 45.371 45.100 -0.184 0.000 0.636 274 G HN 0.895 nan 8.290 nan 0.000 0.542 275 A N -0.105 122.672 122.820 -0.072 0.000 2.324 275 A HA 0.803 5.123 4.320 -0.000 0.000 0.330 275 A C 0.461 178.064 177.584 0.031 0.000 1.165 275 A CA 0.602 52.652 52.037 0.021 0.000 0.813 275 A CB 0.946 20.018 19.000 0.119 0.000 1.197 275 A HN 0.670 nan 8.150 nan 0.000 0.484 276 T N 2.243 116.842 114.554 0.074 0.000 2.913 276 T HA 0.246 4.596 4.350 -0.000 0.000 0.297 276 T C 0.161 174.921 174.700 0.101 0.000 1.029 276 T CA 0.016 62.172 62.100 0.094 0.000 1.104 276 T CB 0.187 69.151 68.868 0.159 0.000 0.964 276 T HN 0.641 nan 8.240 nan 0.000 0.532 277 N N 1.817 120.562 118.700 0.075 0.000 2.509 277 N HA 0.675 5.415 4.740 -0.000 0.000 0.287 277 N C -0.315 175.232 175.510 0.061 0.000 1.121 277 N CA -0.667 52.426 53.050 0.070 0.000 0.977 277 N CB 0.729 39.251 38.487 0.058 0.000 1.167 277 N HN 0.696 nan 8.380 nan 0.000 0.476 278 I N -3.023 117.583 120.570 0.059 0.000 3.195 278 I HA 0.628 4.798 4.170 -0.000 0.000 0.313 278 I C -0.373 175.765 176.117 0.035 0.000 1.237 278 I CA -0.922 60.400 61.300 0.038 0.000 0.963 278 I CB 1.932 39.954 38.000 0.036 0.000 1.278 278 I HN 0.478 nan 8.210 nan 0.000 0.460 279 T N -0.739 113.828 114.554 0.022 0.000 2.881 279 T HA 0.322 4.672 4.350 -0.000 0.000 0.278 279 T C 0.749 175.464 174.700 0.025 0.000 0.982 279 T CA -0.543 61.571 62.100 0.023 0.000 0.989 279 T CB 1.231 70.109 68.868 0.016 0.000 1.058 279 T HN 0.685 nan 8.240 nan 0.000 0.529 280 N N 0.572 119.288 118.700 0.027 0.000 2.025 280 N HA -0.154 4.586 4.740 -0.000 0.000 0.194 280 N C 1.737 177.260 175.510 0.023 0.000 1.044 280 N CA 1.628 54.695 53.050 0.029 0.000 0.851 280 N CB -0.568 37.937 38.487 0.030 0.000 1.036 280 N HN 0.799 nan 8.380 nan 0.000 0.422 281 E N 1.479 121.690 120.200 0.017 0.000 2.147 281 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 281 E C 1.501 178.105 176.600 0.006 0.000 1.005 281 E CA 1.460 57.867 56.400 0.012 0.000 0.810 281 E CB -0.131 29.575 29.700 0.009 0.000 0.736 281 E HN 0.470 nan 8.360 nan 0.000 0.460 282 E N -0.314 119.888 120.200 0.003 0.000 2.152 282 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 282 E C 2.218 178.815 176.600 -0.004 0.000 0.983 282 E CA 0.697 57.090 56.400 -0.011 0.000 0.818 282 E CB -0.164 29.522 29.700 -0.023 0.000 0.758 282 E HN 0.290 nan 8.360 nan 0.000 0.467 283 L N 0.802 122.034 121.223 0.016 0.000 1.955 283 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 283 L C 2.092 178.979 176.870 0.027 0.000 1.072 283 L CA 1.180 56.040 54.840 0.033 0.000 0.755 283 L CB -0.222 41.863 42.059 0.044 0.000 0.888 283 L HN 0.118 nan 8.230 nan 0.000 0.432 284 L N 0.173 121.409 121.223 0.022 0.000 2.064 284 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 284 L C 2.346 179.224 176.870 0.014 0.000 1.077 284 L CA 1.873 56.725 54.840 0.019 0.000 0.766 284 L CB -1.156 40.913 42.059 0.017 0.000 0.890 284 L HN 0.459 nan 8.230 nan 0.000 0.435 285 E N -1.006 119.199 120.200 0.007 0.000 2.437 285 E HA 0.069 4.419 4.350 -0.000 0.000 0.189 285 E C 0.636 177.233 176.600 -0.004 0.000 1.054 285 E CA -0.396 56.004 56.400 0.001 0.000 0.874 285 E CB 0.116 29.813 29.700 -0.004 0.000 1.011 285 E HN 0.355 nan 8.360 nan 0.000 0.474 286 L N 1.902 123.127 121.223 0.002 0.000 2.482 286 L HA -0.053 4.287 4.340 -0.000 0.000 0.273 286 L C 0.381 177.259 176.870 0.013 0.000 1.228 286 L CA 0.268 55.109 54.840 0.003 0.000 0.827 286 L CB 0.431 42.513 42.059 0.038 0.000 1.099 286 L HN 0.104 nan 8.230 nan 0.000 0.494 287 E N 1.544 121.754 120.200 0.016 0.000 2.127 287 E HA 0.313 4.663 4.350 -0.000 0.000 0.262 287 E C -0.809 175.814 176.600 0.038 0.000 1.144 287 E CA -0.416 55.996 56.400 0.020 0.000 1.144 287 E CB 0.212 29.920 29.700 0.013 0.000 1.297 287 E HN 0.285 nan 8.360 nan 0.000 0.469 288 V N -1.908 118.027 119.914 0.035 0.000 3.046 288 V HA 0.360 4.480 4.120 -0.000 0.000 0.316 288 V C 0.424 176.530 176.094 0.020 0.000 1.104 288 V CA -0.984 61.337 62.300 0.035 0.000 1.006 288 V CB 2.018 33.865 31.823 0.040 0.000 1.058 288 V HN 0.100 nan 8.190 nan 0.000 0.440 289 D N 0.598 121.006 120.400 0.014 0.000 2.144 289 D HA 0.032 4.672 4.640 -0.000 0.000 0.200 289 D C 0.564 176.860 176.300 -0.006 0.000 0.978 289 D CA 1.484 55.487 54.000 0.004 0.000 0.833 289 D CB 0.297 41.096 40.800 -0.000 0.000 0.961 289 D HN 0.427 nan 8.370 nan 0.000 0.470 290 V N 0.937 120.845 119.914 -0.009 0.000 2.789 290 V HA 0.398 4.518 4.120 -0.000 0.000 0.311 290 V C -0.770 175.318 176.094 -0.009 0.000 1.073 290 V CA -1.052 61.236 62.300 -0.021 0.000 0.921 290 V CB 2.735 34.531 31.823 -0.044 0.000 1.009 290 V HN -0.083 nan 8.190 nan 0.000 0.426 291 L N 3.436 124.653 121.223 -0.010 0.000 2.385 291 L HA 0.939 5.279 4.340 -0.000 0.000 0.273 291 L C -0.077 176.790 176.870 -0.006 0.000 0.990 291 L CA -0.362 54.478 54.840 0.001 0.000 0.821 291 L CB 1.792 43.856 42.059 0.009 0.000 1.279 291 L HN 0.808 nan 8.230 nan 0.000 0.412 292 A N 5.790 128.611 122.820 0.002 0.000 2.978 292 A HA 0.695 5.015 4.320 -0.000 0.000 0.341 292 A C -2.647 174.946 177.584 0.015 0.000 1.105 292 A CA -1.292 50.745 52.037 -0.000 0.000 0.819 292 A CB -0.285 18.707 19.000 -0.012 0.000 1.080 292 A HN 0.535 nan 8.150 nan 0.000 0.476 293 P HA 0.096 nan 4.420 nan 0.000 0.261 293 P C 0.367 177.680 177.300 0.021 0.000 1.203 293 P CA 0.626 63.739 63.100 0.022 0.000 0.767 293 P CB 0.630 32.341 31.700 0.019 0.000 0.785 294 S N 1.840 117.558 115.700 0.030 0.000 2.901 294 S HA 0.628 5.098 4.470 -0.000 0.000 0.248 294 S C 0.584 175.204 174.600 0.032 0.000 1.021 294 S CA 0.066 58.282 58.200 0.027 0.000 1.090 294 S CB 0.234 63.450 63.200 0.025 0.000 1.039 294 S HN 0.424 nan 8.310 nan 0.000 0.514 295 A N 1.509 124.348 122.820 0.032 0.000 1.803 295 A HA 0.760 5.080 4.320 -0.000 0.000 0.202 295 A C -0.026 177.572 177.584 0.023 0.000 1.802 295 A CA 0.215 52.272 52.037 0.033 0.000 1.096 295 A CB -0.072 18.955 19.000 0.045 0.000 1.046 295 A HN 0.707 nan 8.150 nan 0.000 0.568 296 I N -0.870 119.712 120.570 0.021 0.000 2.934 296 I HA 0.613 4.783 4.170 -0.000 0.000 0.306 296 I C -0.430 175.691 176.117 0.008 0.000 1.110 296 I CA -1.071 60.236 61.300 0.012 0.000 1.019 296 I CB 1.715 39.724 38.000 0.015 0.000 1.227 296 I HN 0.471 nan 8.210 nan 0.000 0.434 297 E N 1.759 121.958 120.200 -0.002 0.000 2.373 297 E HA 0.325 4.675 4.350 -0.000 0.000 0.263 297 E C -0.895 175.705 176.600 0.001 0.000 1.073 297 E CA -0.506 55.891 56.400 -0.005 0.000 0.894 297 E CB 0.470 30.157 29.700 -0.021 0.000 1.008 297 E HN 0.654 nan 8.360 nan 0.000 0.420 298 E N 0.140 120.343 120.200 0.005 0.000 2.393 298 E HA -0.191 4.159 4.350 -0.000 0.000 0.169 298 E C 0.309 176.916 176.600 0.011 0.000 1.591 298 E CA 0.521 56.926 56.400 0.009 0.000 0.661 298 E CB -1.497 28.205 29.700 0.004 0.000 1.097 298 E HN 0.569 nan 8.360 nan 0.000 0.356 299 V N -2.593 117.329 119.914 0.014 0.000 3.562 299 V HA 0.267 4.387 4.120 -0.000 0.000 0.270 299 V C 0.786 176.890 176.094 0.017 0.000 1.418 299 V CA 0.026 62.335 62.300 0.016 0.000 1.033 299 V CB 0.488 32.322 31.823 0.018 0.000 0.820 299 V HN 0.329 nan 8.190 nan 0.000 0.441 300 I N 3.637 124.218 120.570 0.018 0.000 2.359 300 I HA 0.546 4.715 4.170 -0.000 0.000 0.284 300 I C 0.232 176.361 176.117 0.020 0.000 1.018 300 I CA 0.246 61.557 61.300 0.020 0.000 1.173 300 I CB 1.307 39.319 38.000 0.022 0.000 1.326 300 I HN 0.435 nan 8.210 nan 0.000 0.462 301 T N 1.668 116.233 114.554 0.019 0.000 2.858 301 T HA 0.357 4.707 4.350 -0.000 0.000 0.285 301 T C 1.070 175.781 174.700 0.019 0.000 1.052 301 T CA -0.914 61.197 62.100 0.018 0.000 1.009 301 T CB 2.046 70.923 68.868 0.015 0.000 1.241 301 T HN 0.646 nan 8.240 nan 0.000 0.542 302 K N 0.728 121.139 120.400 0.018 0.000 2.103 302 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 302 K C 1.768 178.377 176.600 0.015 0.000 1.048 302 K CA 1.298 57.596 56.287 0.018 0.000 0.930 302 K CB -0.409 32.101 32.500 0.017 0.000 0.716 302 K HN 0.526 nan 8.250 nan 0.000 0.444 303 K N 1.429 121.837 120.400 0.013 0.000 2.000 303 K HA -0.176 4.143 4.320 -0.000 0.000 0.218 303 K C 1.930 178.536 176.600 0.011 0.000 1.053 303 K CA 2.280 58.574 56.287 0.011 0.000 0.946 303 K CB -0.281 32.225 32.500 0.010 0.000 0.723 303 K HN 0.486 nan 8.250 nan 0.000 0.446 304 N N -0.045 118.662 118.700 0.012 0.000 2.299 304 N HA 0.080 4.820 4.740 -0.000 0.000 0.187 304 N C 1.418 176.936 175.510 0.014 0.000 1.099 304 N CA 0.773 53.830 53.050 0.011 0.000 0.867 304 N CB 0.097 38.590 38.487 0.011 0.000 0.974 304 N HN 0.113 nan 8.380 nan 0.000 0.477 305 A N 1.537 124.367 122.820 0.017 0.000 1.971 305 A HA -0.248 4.072 4.320 -0.000 0.000 0.222 305 A C 1.878 179.473 177.584 0.018 0.000 1.182 305 A CA 1.947 53.997 52.037 0.021 0.000 0.649 305 A CB -0.711 18.305 19.000 0.025 0.000 0.818 305 A HN 0.266 nan 8.150 nan 0.000 0.458 306 D N -0.733 119.676 120.400 0.015 0.000 2.312 306 D HA -0.057 4.583 4.640 -0.000 0.000 0.211 306 D C 0.869 177.175 176.300 0.009 0.000 0.964 306 D CA 0.630 54.636 54.000 0.011 0.000 0.877 306 D CB -0.124 40.681 40.800 0.009 0.000 0.924 306 D HN 0.466 nan 8.370 nan 0.000 0.515 307 N N 0.276 118.981 118.700 0.008 0.000 2.236 307 N HA 0.015 4.755 4.740 -0.000 0.000 0.196 307 N C 0.441 175.955 175.510 0.007 0.000 1.114 307 N CA -0.152 52.901 53.050 0.005 0.000 0.859 307 N CB 1.152 39.640 38.487 0.003 0.000 0.982 307 N HN 0.151 nan 8.380 nan 0.000 0.493 308 I N 1.532 122.108 120.570 0.011 0.000 2.598 308 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 308 I C 1.142 177.266 176.117 0.012 0.000 1.140 308 I CA 0.657 61.965 61.300 0.013 0.000 1.420 308 I CB 0.401 38.411 38.000 0.017 0.000 1.387 308 I HN -0.136 nan 8.210 nan 0.000 0.553 309 K N 4.355 124.761 120.400 0.011 0.000 2.478 309 K HA 0.344 4.664 4.320 -0.000 0.000 0.205 309 K C 0.248 176.856 176.600 0.013 0.000 1.033 309 K CA -0.154 56.139 56.287 0.010 0.000 1.091 309 K CB 0.962 33.466 32.500 0.007 0.000 0.844 309 K HN 0.722 nan 8.250 nan 0.000 0.507 310 A N 0.705 123.533 122.820 0.013 0.000 2.293 310 A HA 0.263 4.583 4.320 -0.000 0.000 0.302 310 A C 0.641 178.232 177.584 0.011 0.000 1.119 310 A CA -0.369 51.675 52.037 0.011 0.000 0.823 310 A CB 0.869 19.874 19.000 0.009 0.000 1.097 310 A HN 0.098 nan 8.150 nan 0.000 0.491 311 K N 0.017 120.422 120.400 0.008 0.000 2.103 311 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 311 K C -0.138 176.466 176.600 0.007 0.000 1.052 311 K CA 1.274 57.567 56.287 0.010 0.000 0.945 311 K CB -0.116 32.387 32.500 0.006 0.000 0.722 311 K HN 0.704 nan 8.250 nan 0.000 0.443 312 I N 0.380 120.946 120.570 -0.007 0.000 2.582 312 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 312 I C -1.105 175.002 176.117 -0.017 0.000 1.066 312 I CA -1.162 60.129 61.300 -0.016 0.000 1.053 312 I CB 2.526 40.498 38.000 -0.046 0.000 1.241 312 I HN -0.381 nan 8.210 nan 0.000 0.421 313 V N 4.893 124.800 119.914 -0.012 0.000 2.293 313 V HA 0.416 4.536 4.120 -0.000 0.000 0.275 313 V C 0.534 176.615 176.094 -0.022 0.000 1.021 313 V CA -0.565 61.728 62.300 -0.011 0.000 0.815 313 V CB 1.176 33.000 31.823 0.003 0.000 1.025 313 V HN 0.828 nan 8.190 nan 0.000 0.448 314 A N 4.473 127.273 122.820 -0.033 0.000 2.437 314 A HA 0.379 4.699 4.320 -0.000 0.000 0.303 314 A C 0.510 178.078 177.584 -0.027 0.000 1.324 314 A CA -0.362 51.649 52.037 -0.043 0.000 0.983 314 A CB -0.219 18.739 19.000 -0.071 0.000 1.142 314 A HN 0.823 nan 8.150 nan 0.000 0.541 315 E N 3.378 123.565 120.200 -0.021 0.000 1.858 315 E HA 0.147 4.497 4.350 -0.000 0.000 0.267 315 E C 0.088 176.686 176.600 -0.003 0.000 1.215 315 E CA -0.133 56.264 56.400 -0.006 0.000 0.952 315 E CB 0.382 30.083 29.700 0.002 0.000 1.058 315 E HN 0.711 nan 8.360 nan 0.000 0.407 316 L N 1.739 122.960 121.223 -0.002 0.000 2.270 316 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 316 L C 1.151 178.029 176.870 0.014 0.000 1.104 316 L CA 0.418 55.260 54.840 0.002 0.000 0.804 316 L CB 0.100 42.158 42.059 -0.002 0.000 0.937 316 L HN 0.369 nan 8.230 nan 0.000 0.450 317 A N -0.506 122.323 122.820 0.015 0.000 2.271 317 A HA 0.405 4.725 4.320 -0.000 0.000 0.288 317 A C -0.268 177.326 177.584 0.018 0.000 1.094 317 A CA -0.514 51.532 52.037 0.015 0.000 0.828 317 A CB 0.251 19.260 19.000 0.014 0.000 1.091 317 A HN 0.120 nan 8.150 nan 0.000 0.493 318 N N 0.148 118.852 118.700 0.005 0.000 2.434 318 N HA 0.450 5.190 4.740 -0.000 0.000 0.272 318 N C 0.622 176.123 175.510 -0.015 0.000 1.040 318 N CA 1.098 54.148 53.050 -0.001 0.000 0.956 318 N CB 1.250 39.711 38.487 -0.044 0.000 1.108 318 N HN 1.297 nan 8.380 nan 0.000 0.481 319 G N 3.247 112.053 108.800 0.009 0.000 2.256 319 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.272 319 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.272 319 G C -1.512 173.394 174.900 0.010 0.000 1.076 319 G CA -0.207 44.895 45.100 0.004 0.000 0.882 319 G HN 0.510 nan 8.290 nan 0.000 0.497 320 P HA 0.074 nan 4.420 nan 0.000 0.226 320 P C 0.697 178.011 177.300 0.023 0.000 1.161 320 P CA 1.035 64.146 63.100 0.019 0.000 0.804 320 P CB 0.453 32.165 31.700 0.019 0.000 0.829 321 T N 0.586 115.158 114.554 0.031 0.000 2.855 321 T HA 0.408 4.758 4.350 -0.000 0.000 0.281 321 T C 0.241 174.964 174.700 0.038 0.000 1.007 321 T CA -0.353 61.766 62.100 0.032 0.000 1.009 321 T CB 1.679 70.567 68.868 0.033 0.000 0.983 321 T HN 0.075 nan 8.240 nan 0.000 0.455 322 T N 0.627 115.201 114.554 0.033 0.000 2.881 322 T HA 0.375 4.725 4.350 -0.000 0.000 0.278 322 T C -1.945 172.778 174.700 0.037 0.000 0.982 322 T CA -1.938 60.182 62.100 0.034 0.000 0.989 322 T CB 0.815 69.699 68.868 0.026 0.000 1.058 322 T HN 0.129 nan 8.240 nan 0.000 0.529 323 P HA -0.056 nan 4.420 nan 0.000 0.216 323 P C 1.560 178.880 177.300 0.033 0.000 1.153 323 P CA 1.025 64.144 63.100 0.032 0.000 0.848 323 P CB 0.080 31.796 31.700 0.027 0.000 0.787 324 E N -0.180 120.039 120.200 0.031 0.000 2.051 324 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 324 E C 2.083 178.705 176.600 0.038 0.000 0.991 324 E CA 1.537 57.956 56.400 0.032 0.000 0.799 324 E CB -0.741 28.974 29.700 0.026 0.000 0.748 324 E HN 0.158 nan 8.360 nan 0.000 0.449 325 A N 1.718 124.559 122.820 0.035 0.000 2.015 325 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 325 A C 1.787 179.400 177.584 0.049 0.000 1.163 325 A CA 1.328 53.388 52.037 0.038 0.000 0.646 325 A CB -0.280 18.739 19.000 0.032 0.000 0.806 325 A HN 0.088 nan 8.150 nan 0.000 0.448 326 D N 0.137 120.566 120.400 0.047 0.000 2.116 326 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 326 D C 1.906 178.259 176.300 0.089 0.000 0.998 326 D CA 1.796 55.826 54.000 0.050 0.000 0.836 326 D CB -0.177 40.640 40.800 0.028 0.000 0.951 326 D HN 0.709 nan 8.370 nan 0.000 0.449 327 E N -0.183 120.073 120.200 0.093 0.000 2.158 327 E HA -0.028 4.321 4.350 -0.000 0.000 0.191 327 E C 2.330 179.012 176.600 0.136 0.000 0.982 327 E CA 0.217 56.705 56.400 0.146 0.000 0.823 327 E CB 0.092 29.861 29.700 0.115 0.000 0.766 327 E HN 0.275 nan 8.360 nan 0.000 0.468 328 I N 0.963 121.585 120.570 0.086 0.000 2.142 328 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 328 I C 2.199 178.352 176.117 0.061 0.000 1.078 328 I CA 1.163 62.498 61.300 0.058 0.000 1.343 328 I CB -0.163 37.862 38.000 0.041 0.000 1.046 328 I HN 0.067 nan 8.210 nan 0.000 0.405 329 L N -0.883 120.387 121.223 0.079 0.000 2.017 329 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 329 L C 2.613 179.554 176.870 0.119 0.000 1.073 329 L CA 1.465 56.353 54.840 0.079 0.000 0.745 329 L CB -0.881 41.223 42.059 0.075 0.000 0.894 329 L HN 0.233 nan 8.230 nan 0.000 0.432 330 Y N 1.181 121.488 120.300 0.012 0.000 2.081 330 Y HA -0.338 4.212 4.550 -0.000 0.000 0.280 330 Y C 2.498 178.413 175.900 0.024 0.000 1.163 330 Y CA 1.952 60.062 58.100 0.017 0.000 1.135 330 Y CB -0.511 37.958 38.460 0.016 0.000 0.970 330 Y HN 0.201 nan 8.280 nan 0.000 0.498 331 E N -0.006 120.116 120.200 -0.130 0.000 2.033 331 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 331 E C 2.236 178.754 176.600 -0.137 0.000 1.011 331 E CA 1.885 58.166 56.400 -0.198 0.000 0.815 331 E CB -0.265 29.397 29.700 -0.065 0.000 0.755 331 E HN 0.318 nan 8.360 nan 0.000 0.451 332 K N -1.063 119.306 120.400 -0.052 0.000 2.362 332 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 332 K C 0.695 177.277 176.600 -0.030 0.000 1.045 332 K CA 0.797 57.067 56.287 -0.029 0.000 0.936 332 K CB -0.024 32.476 32.500 -0.000 0.000 0.747 332 K HN 0.355 nan 8.250 nan 0.000 0.467 333 G N 0.595 109.369 108.800 -0.044 0.000 2.165 333 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 333 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 333 G C -0.133 174.790 174.900 0.039 0.000 1.035 333 G CA -0.204 44.886 45.100 -0.016 0.000 0.744 333 G HN 0.200 nan 8.290 nan 0.000 0.501 334 I N 0.409 121.014 120.570 0.058 0.000 2.359 334 I HA 0.382 4.551 4.170 -0.000 0.000 0.294 334 I C 0.422 176.582 176.117 0.072 0.000 0.987 334 I CA -1.204 60.130 61.300 0.057 0.000 1.225 334 I CB 1.454 39.481 38.000 0.044 0.000 1.366 334 I HN 0.051 nan 8.210 nan 0.000 0.466 335 L N 8.181 129.434 121.223 0.050 0.000 2.369 335 L HA 0.342 4.682 4.340 -0.000 0.000 0.279 335 L C -0.298 176.579 176.870 0.012 0.000 1.108 335 L CA 0.358 55.218 54.840 0.033 0.000 0.852 335 L CB -0.016 42.064 42.059 0.034 0.000 1.169 335 L HN 0.358 nan 8.230 nan 0.000 0.452 336 I N 6.686 127.254 120.570 -0.003 0.000 2.354 336 I HA 0.268 4.437 4.170 -0.000 0.000 0.292 336 I C -0.233 175.865 176.117 -0.032 0.000 0.989 336 I CA -0.566 60.726 61.300 -0.014 0.000 1.188 336 I CB 1.687 39.678 38.000 -0.015 0.000 1.342 336 I HN 0.502 nan 8.210 nan 0.000 0.457 337 I N 9.111 129.666 120.570 -0.024 0.000 2.310 337 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 337 I C -1.998 174.079 176.117 -0.067 0.000 1.073 337 I CA -1.881 59.405 61.300 -0.023 0.000 1.216 337 I CB 0.925 38.926 38.000 0.001 0.000 1.415 337 I HN 0.267 nan 8.210 nan 0.000 0.480 338 P HA -0.074 nan 4.420 nan 0.000 0.266 338 P C -0.140 177.065 177.300 -0.159 0.000 1.186 338 P CA 0.071 63.069 63.100 -0.170 0.000 0.767 338 P CB 0.617 32.121 31.700 -0.327 0.000 0.820 339 D N 4.523 124.897 120.400 -0.042 0.000 2.240 339 D HA -0.296 4.344 4.640 -0.000 0.000 0.204 339 D C 1.667 177.998 176.300 0.052 0.000 1.018 339 D CA 1.581 55.605 54.000 0.040 0.000 0.887 339 D CB -1.894 38.985 40.800 0.133 0.000 1.087 339 D HN 0.512 nan 8.370 nan 0.000 0.464 340 F N 0.253 120.286 119.950 0.139 0.000 2.331 340 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 340 F C 1.709 177.546 175.800 0.063 0.000 1.041 340 F CA 1.112 59.194 58.000 0.137 0.000 1.417 340 F CB -0.437 38.709 39.000 0.243 0.000 1.102 340 F HN 0.169 nan 8.300 nan 0.000 0.558 341 L N -0.125 120.938 121.223 -0.267 0.000 2.488 341 L HA 0.160 4.500 4.340 -0.000 0.000 0.186 341 L C 2.352 179.194 176.870 -0.047 0.000 1.124 341 L CA 1.396 56.132 54.840 -0.173 0.000 0.838 341 L CB -1.231 40.649 42.059 -0.299 0.000 1.107 341 L HN 0.225 nan 8.230 nan 0.000 0.494 342 C N 2.322 121.585 119.300 -0.063 0.000 2.391 342 C HA -0.164 4.296 4.460 -0.000 0.000 0.276 342 C C 2.355 177.346 174.990 0.001 0.000 1.217 342 C CA 1.595 60.599 59.018 -0.023 0.000 1.766 342 C CB -1.495 26.224 27.740 -0.035 0.000 2.046 342 C HN 0.898 nan 8.230 nan 0.000 0.475 343 N N 0.853 119.566 118.700 0.022 0.000 2.313 343 N HA 0.202 4.942 4.740 -0.000 0.000 0.207 343 N C 0.933 176.474 175.510 0.052 0.000 1.141 343 N CA 0.915 53.987 53.050 0.036 0.000 0.830 343 N CB -0.512 38.000 38.487 0.042 0.000 1.008 343 N HN 0.491 nan 8.380 nan 0.000 0.481 344 A N -0.043 122.812 122.820 0.058 0.000 2.168 344 A HA 0.214 4.533 4.320 -0.000 0.000 0.215 344 A C 2.117 179.724 177.584 0.039 0.000 1.152 344 A CA 0.758 52.831 52.037 0.061 0.000 0.716 344 A CB -1.058 17.983 19.000 0.070 0.000 0.794 344 A HN 0.404 nan 8.150 nan 0.000 0.465 345 G N -0.273 108.553 108.800 0.044 0.000 2.501 345 G HA2 0.023 3.983 3.960 -0.000 0.000 0.220 345 G HA3 0.023 3.983 3.960 -0.000 0.000 0.220 345 G C 1.289 176.205 174.900 0.028 0.000 1.114 345 G CA 1.182 46.313 45.100 0.051 0.000 0.757 345 G HN 0.608 nan 8.290 nan 0.000 0.559 346 G N 0.217 109.031 108.800 0.022 0.000 2.496 346 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.214 346 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.214 346 G C 1.708 176.612 174.900 0.007 0.000 1.234 346 G CA 1.010 46.120 45.100 0.015 0.000 0.807 346 G HN 0.300 nan 8.290 nan 0.000 0.543 347 V N 1.149 121.069 119.914 0.010 0.000 2.317 347 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 347 V C 3.020 179.116 176.094 0.003 0.000 1.065 347 V CA 3.187 65.495 62.300 0.013 0.000 1.049 347 V CB -0.872 30.965 31.823 0.022 0.000 0.651 347 V HN 0.466 nan 8.190 nan 0.000 0.450 348 T N -0.104 114.413 114.554 -0.062 0.000 2.580 348 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 348 T C 1.802 176.279 174.700 -0.372 0.000 1.063 348 T CA 2.048 64.013 62.100 -0.225 0.000 1.170 348 T CB -0.566 68.165 68.868 -0.228 0.000 0.863 348 T HN 0.369 nan 8.240 nan 0.000 0.418 349 V N 1.308 121.104 119.914 -0.198 0.000 2.660 349 V HA -0.163 3.957 4.120 -0.000 0.000 0.257 349 V C 2.609 178.744 176.094 0.069 0.000 1.088 349 V CA 1.750 64.051 62.300 0.002 0.000 1.106 349 V CB -0.668 31.226 31.823 0.119 0.000 0.686 349 V HN 0.462 nan 8.190 nan 0.000 0.481 350 S N -1.687 114.043 115.700 0.050 0.000 2.461 350 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 350 S C 1.774 176.495 174.600 0.201 0.000 1.005 350 S CA 0.937 59.191 58.200 0.090 0.000 0.942 350 S CB -0.193 63.032 63.200 0.043 0.000 0.776 350 S HN 0.792 nan 8.310 nan 0.000 0.514 351 Y N 0.731 121.091 120.300 0.101 0.000 2.314 351 Y HA 0.123 4.673 4.550 -0.000 0.000 0.294 351 Y C 1.456 177.584 175.900 0.380 0.000 1.119 351 Y CA 1.035 59.299 58.100 0.274 0.000 1.179 351 Y CB -0.588 37.934 38.460 0.103 0.000 1.025 351 Y HN 0.215 nan 8.280 nan 0.000 0.541 352 F N 1.643 121.551 119.950 -0.071 0.000 2.250 352 F HA -0.138 4.389 4.527 -0.000 0.000 0.301 352 F C 2.518 178.074 175.800 -0.407 0.000 1.077 352 F CA 1.436 59.241 58.000 -0.325 0.000 1.348 352 F CB -1.061 37.892 39.000 -0.079 0.000 1.040 352 F HN 0.385 nan 8.300 nan 0.000 0.509 353 E N -1.001 119.221 120.200 0.036 0.000 2.158 353 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 353 E C 2.240 178.827 176.600 -0.021 0.000 0.982 353 E CA 0.955 57.330 56.400 -0.042 0.000 0.823 353 E CB -0.531 29.189 29.700 0.034 0.000 0.766 353 E HN 0.440 nan 8.360 nan 0.000 0.468 354 W N 0.645 121.876 121.300 -0.114 0.000 2.418 354 W HA -0.108 4.551 4.660 -0.000 0.000 0.292 354 W C 1.685 178.115 176.519 -0.148 0.000 1.213 354 W CA 1.170 58.474 57.345 -0.068 0.000 1.283 354 W CB -0.169 29.346 29.460 0.091 0.000 1.119 354 W HN -0.099 nan 8.180 nan 0.000 0.542 355 V N 1.538 121.342 119.914 -0.184 0.000 2.237 355 V HA -0.386 3.734 4.120 -0.000 0.000 0.245 355 V C 2.385 178.187 176.094 -0.486 0.000 1.046 355 V CA 2.605 64.659 62.300 -0.410 0.000 1.007 355 V CB -1.258 30.386 31.823 -0.298 0.000 0.638 355 V HN 0.267 nan 8.190 nan 0.000 0.445 356 Q N 0.036 119.441 119.800 -0.658 0.000 2.077 356 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 356 Q C 2.182 177.740 176.000 -0.737 0.000 0.989 356 Q CA 1.944 57.227 55.803 -0.866 0.000 0.853 356 Q CB -0.415 27.631 28.738 -1.154 0.000 0.907 356 Q HN 0.613 nan 8.270 nan 0.000 0.418 357 N N 0.968 119.412 118.700 -0.426 0.000 2.069 357 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 357 N C 1.911 177.292 175.510 -0.214 0.000 1.031 357 N CA 1.616 54.572 53.050 -0.156 0.000 0.852 357 N CB -0.404 38.083 38.487 -0.000 0.000 1.018 357 N HN 0.499 nan 8.380 nan 0.000 0.423 358 I N -1.543 118.798 120.570 -0.382 0.000 2.439 358 I HA -0.067 4.103 4.170 -0.000 0.000 0.251 358 I C 1.746 177.724 176.117 -0.231 0.000 1.139 358 I CA 1.544 62.629 61.300 -0.358 0.000 1.438 358 I CB -0.759 36.881 38.000 -0.600 0.000 1.085 358 I HN 0.048 nan 8.210 nan 0.000 0.427 359 T N -2.240 112.163 114.554 -0.251 0.000 3.081 359 T HA 0.373 4.722 4.350 -0.000 0.000 0.250 359 T C 1.688 176.316 174.700 -0.121 0.000 1.100 359 T CA 0.442 62.449 62.100 -0.154 0.000 1.038 359 T CB 0.114 68.910 68.868 -0.120 0.000 0.962 359 T HN 0.714 nan 8.240 nan 0.000 0.516 360 G N 1.225 109.927 108.800 -0.164 0.000 2.189 360 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 360 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 360 G C -0.221 174.663 174.900 -0.026 0.000 0.975 360 G CA 0.239 45.318 45.100 -0.034 0.000 0.644 360 G HN 0.704 nan 8.290 nan 0.000 0.537 361 D N 0.086 120.368 120.400 -0.197 0.000 2.280 361 D HA 0.559 5.199 4.640 -0.000 0.000 0.236 361 D C -0.464 175.686 176.300 -0.249 0.000 1.082 361 D CA -0.522 53.447 54.000 -0.051 0.000 0.834 361 D CB 0.369 41.216 40.800 0.077 0.000 1.100 361 D HN 0.161 nan 8.370 nan 0.000 0.486 362 Y N 2.455 122.788 120.300 0.056 0.000 2.341 362 Y HA 0.384 4.934 4.550 -0.000 0.000 0.337 362 Y C 0.209 176.216 175.900 0.178 0.000 1.014 362 Y CA -0.954 57.144 58.100 -0.003 0.000 1.111 362 Y CB 0.813 39.251 38.460 -0.036 0.000 1.194 362 Y HN 0.239 nan 8.280 nan 0.000 0.462 363 W N 1.190 122.527 121.300 0.061 0.000 2.298 363 W HA 0.473 5.133 4.660 -0.000 0.000 0.358 363 W C 0.350 176.881 176.519 0.020 0.000 1.241 363 W CA -1.496 55.849 57.345 -0.000 0.000 1.385 363 W CB 0.205 29.618 29.460 -0.078 0.000 1.225 363 W HN 0.453 nan 8.180 nan 0.000 0.654 364 T N -1.550 113.148 114.554 0.240 0.000 2.899 364 T HA 0.275 4.625 4.350 -0.000 0.000 0.284 364 T C 1.006 175.784 174.700 0.131 0.000 1.004 364 T CA -0.183 62.000 62.100 0.138 0.000 1.043 364 T CB 1.425 70.339 68.868 0.076 0.000 1.013 364 T HN 0.468 nan 8.240 nan 0.000 0.518 365 V N 0.946 120.918 119.914 0.097 0.000 2.287 365 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 365 V C 2.199 178.342 176.094 0.082 0.000 1.053 365 V CA 2.175 64.530 62.300 0.092 0.000 1.027 365 V CB -1.321 30.542 31.823 0.067 0.000 0.646 365 V HN 0.927 nan 8.190 nan 0.000 0.447 366 E N 0.972 121.205 120.200 0.056 0.000 2.160 366 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 366 E C 2.087 178.695 176.600 0.014 0.000 0.991 366 E CA 1.997 58.419 56.400 0.036 0.000 0.810 366 E CB -0.464 29.248 29.700 0.019 0.000 0.742 366 E HN 0.834 nan 8.360 nan 0.000 0.466 367 E N 0.277 120.481 120.200 0.007 0.000 2.047 367 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 367 E C 2.068 178.630 176.600 -0.063 0.000 0.987 367 E CA 1.540 57.894 56.400 -0.076 0.000 0.799 367 E CB -0.242 29.390 29.700 -0.114 0.000 0.752 367 E HN 0.233 nan 8.360 nan 0.000 0.449 368 T N 1.266 115.874 114.554 0.089 0.000 2.720 368 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 368 T C 1.890 176.657 174.700 0.112 0.000 1.037 368 T CA 1.286 63.464 62.100 0.130 0.000 1.144 368 T CB -0.168 68.830 68.868 0.217 0.000 0.864 368 T HN 0.079 nan 8.240 nan 0.000 0.444 369 R N 0.708 121.280 120.500 0.119 0.000 2.115 369 R HA 0.139 4.479 4.340 -0.000 0.000 0.230 369 R C 2.828 179.175 176.300 0.079 0.000 1.111 369 R CA 0.966 57.160 56.100 0.156 0.000 0.976 369 R CB -0.469 29.927 30.300 0.159 0.000 0.870 369 R HN 0.384 nan 8.270 nan 0.000 0.445 370 A N 1.387 124.210 122.820 0.004 0.000 1.917 370 A HA -0.262 4.057 4.320 -0.000 0.000 0.219 370 A C 1.854 179.406 177.584 -0.053 0.000 1.182 370 A CA 1.707 53.713 52.037 -0.051 0.000 0.633 370 A CB -0.280 18.664 19.000 -0.094 0.000 0.819 370 A HN 0.231 nan 8.150 nan 0.000 0.448 371 K N -1.207 119.166 120.400 -0.045 0.000 2.044 371 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 371 K C 1.953 178.746 176.600 0.323 0.000 1.049 371 K CA 1.009 57.330 56.287 0.057 0.000 0.945 371 K CB -0.384 31.995 32.500 -0.200 0.000 0.724 371 K HN 0.347 nan 8.250 nan 0.000 0.440 372 L N 2.411 123.923 121.223 0.481 0.000 1.997 372 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 372 L C 1.996 178.926 176.870 0.100 0.000 1.074 372 L CA 2.043 57.153 54.840 0.449 0.000 0.763 372 L CB -0.691 41.645 42.059 0.462 0.000 0.890 372 L HN 0.257 nan 8.230 nan 0.000 0.434 373 D N -0.334 119.920 120.400 -0.243 0.000 2.156 373 D HA -0.272 4.368 4.640 -0.000 0.000 0.190 373 D C 2.057 178.210 176.300 -0.246 0.000 0.998 373 D CA 2.156 55.695 54.000 -0.768 0.000 0.842 373 D CB -0.107 40.257 40.800 -0.726 0.000 0.974 373 D HN 0.436 nan 8.370 nan 0.000 0.447 374 K N 0.199 120.541 120.400 -0.097 0.000 2.049 374 K HA -0.216 4.104 4.320 -0.000 0.000 0.219 374 K C 2.320 178.966 176.600 0.076 0.000 1.056 374 K CA 1.500 57.793 56.287 0.009 0.000 0.946 374 K CB -0.184 32.335 32.500 0.032 0.000 0.723 374 K HN 0.181 nan 8.250 nan 0.000 0.453 375 K N 0.041 120.519 120.400 0.130 0.000 2.097 375 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 375 K C 2.213 178.884 176.600 0.118 0.000 1.049 375 K CA 1.209 57.579 56.287 0.139 0.000 0.933 375 K CB -0.064 32.541 32.500 0.174 0.000 0.717 375 K HN 0.236 nan 8.250 nan 0.000 0.442 376 M N 0.112 119.781 119.600 0.116 0.000 2.193 376 M HA -0.068 4.412 4.480 -0.000 0.000 0.265 376 M C 2.195 178.594 176.300 0.165 0.000 1.071 376 M CA 1.351 56.734 55.300 0.138 0.000 1.140 376 M CB -1.246 31.465 32.600 0.186 0.000 1.369 376 M HN 0.045 nan 8.290 nan 0.000 0.423 377 T N 1.239 115.879 114.554 0.142 0.000 2.624 377 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 377 T C 1.975 176.891 174.700 0.360 0.000 1.041 377 T CA 1.740 63.977 62.100 0.229 0.000 1.159 377 T CB -0.222 68.748 68.868 0.171 0.000 0.863 377 T HN 0.311 nan 8.240 nan 0.000 0.434 378 K N 0.969 121.521 120.400 0.253 0.000 2.002 378 K HA -0.025 4.295 4.320 -0.000 0.000 0.209 378 K C 2.603 179.343 176.600 0.233 0.000 1.048 378 K CA 1.414 57.850 56.287 0.247 0.000 0.930 378 K CB -0.483 32.108 32.500 0.152 0.000 0.714 378 K HN 0.292 nan 8.250 nan 0.000 0.438 379 A N 0.942 123.863 122.820 0.168 0.000 1.948 379 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 379 A C 2.022 179.666 177.584 0.100 0.000 1.177 379 A CA 1.571 53.678 52.037 0.117 0.000 0.636 379 A CB -0.818 18.235 19.000 0.089 0.000 0.815 379 A HN 0.530 nan 8.150 nan 0.000 0.449 380 F N -0.995 118.951 119.950 -0.006 0.000 2.102 380 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 380 F C 1.960 177.671 175.800 -0.148 0.000 1.105 380 F CA 1.726 59.633 58.000 -0.154 0.000 1.239 380 F CB -0.550 38.259 39.000 -0.318 0.000 0.991 380 F HN 0.374 nan 8.300 nan 0.000 0.474 381 W N 0.916 122.243 121.300 0.044 0.000 2.402 381 W HA -0.142 4.518 4.660 -0.000 0.000 0.286 381 W C 2.206 178.721 176.519 -0.006 0.000 1.221 381 W CA 1.054 58.409 57.345 0.016 0.000 1.257 381 W CB -0.549 28.997 29.460 0.144 0.000 1.120 381 W HN -0.009 nan 8.180 nan 0.000 0.551 382 D N -0.251 120.264 120.400 0.192 0.000 2.123 382 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 382 D C 2.238 178.557 176.300 0.031 0.000 0.992 382 D CA 1.375 55.441 54.000 0.109 0.000 0.833 382 D CB -0.642 40.205 40.800 0.079 0.000 0.954 382 D HN -0.040 nan 8.370 nan 0.000 0.455 383 V N 0.017 119.891 119.914 -0.067 0.000 2.379 383 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 383 V C 1.979 177.995 176.094 -0.131 0.000 1.044 383 V CA 1.127 63.350 62.300 -0.129 0.000 1.036 383 V CB -0.464 31.225 31.823 -0.223 0.000 0.664 383 V HN 0.192 nan 8.190 nan 0.000 0.453 384 Y N 1.835 121.890 120.300 -0.409 0.000 2.070 384 Y HA -0.283 4.266 4.550 -0.000 0.000 0.280 384 Y C 2.336 178.283 175.900 0.078 0.000 1.148 384 Y CA 2.300 60.224 58.100 -0.292 0.000 1.125 384 Y CB -0.740 37.392 38.460 -0.547 0.000 0.975 384 Y HN 0.350 nan 8.280 nan 0.000 0.492 385 N N -1.310 117.485 118.700 0.159 0.000 2.272 385 N HA -0.178 4.561 4.740 -0.000 0.000 0.185 385 N C 1.481 176.962 175.510 -0.049 0.000 1.014 385 N CA 1.510 54.604 53.050 0.072 0.000 0.870 385 N CB -0.158 38.453 38.487 0.207 0.000 0.975 385 N HN 0.351 nan 8.380 nan 0.000 0.433 386 T N -0.551 113.981 114.554 -0.035 0.000 2.904 386 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 386 T C 1.560 176.198 174.700 -0.104 0.000 1.059 386 T CA 1.109 63.177 62.100 -0.053 0.000 1.137 386 T CB -0.257 68.594 68.868 -0.029 0.000 0.879 386 T HN 0.530 nan 8.240 nan 0.000 0.467 387 H N 1.489 120.432 119.070 -0.212 0.000 2.270 387 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 387 H C 2.235 177.434 175.328 -0.215 0.000 1.077 387 H CA 1.673 57.574 56.048 -0.245 0.000 1.294 387 H CB -0.186 29.397 29.762 -0.300 0.000 1.371 387 H HN 0.142 nan 8.280 nan 0.000 0.491 388 K N -0.045 119.691 120.400 -1.106 0.000 1.991 388 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 388 K C 2.393 178.784 176.600 -0.349 0.000 1.049 388 K CA 1.830 57.645 56.287 -0.786 0.000 0.932 388 K CB -0.177 31.983 32.500 -0.567 0.000 0.717 388 K HN 0.283 nan 8.250 nan 0.000 0.441 389 E N 0.953 121.013 120.200 -0.234 0.000 2.045 389 E HA -0.224 4.126 4.350 -0.000 0.000 0.212 389 E C 1.463 178.008 176.600 -0.092 0.000 1.039 389 E CA 1.947 58.275 56.400 -0.120 0.000 0.860 389 E CB 0.089 29.744 29.700 -0.077 0.000 0.776 389 E HN 0.136 nan 8.360 nan 0.000 0.467 390 K N -0.084 120.265 120.400 -0.085 0.000 2.486 390 K HA -0.013 4.306 4.320 -0.000 0.000 0.194 390 K C 0.076 176.652 176.600 -0.041 0.000 1.033 390 K CA 0.495 56.758 56.287 -0.040 0.000 1.004 390 K CB -0.170 32.316 32.500 -0.024 0.000 0.798 390 K HN 0.164 nan 8.250 nan 0.000 0.495 391 N N 1.252 119.892 118.700 -0.100 0.000 2.573 391 N HA -0.168 4.572 4.740 -0.000 0.000 0.280 391 N C -1.095 174.404 175.510 -0.018 0.000 1.187 391 N CA 0.618 53.631 53.050 -0.061 0.000 0.717 391 N CB -1.050 37.438 38.487 0.003 0.000 0.899 391 N HN 0.349 nan 8.380 nan 0.000 0.546 392 I N -2.709 117.798 120.570 -0.104 0.000 3.352 392 I HA 0.523 4.693 4.170 -0.000 0.000 0.316 392 I C -0.191 175.673 176.117 -0.422 0.000 1.214 392 I CA -1.451 59.695 61.300 -0.256 0.000 0.934 392 I CB 1.451 39.256 38.000 -0.325 0.000 1.310 392 I HN 0.277 nan 8.210 nan 0.000 0.475 393 N N 1.279 119.603 118.700 -0.628 0.000 2.524 393 N HA 0.304 5.044 4.740 -0.000 0.000 0.283 393 N C 0.613 175.934 175.510 -0.316 0.000 1.142 393 N CA -0.768 51.907 53.050 -0.624 0.000 0.984 393 N CB 0.912 39.018 38.487 -0.636 0.000 1.155 393 N HN 0.685 nan 8.380 nan 0.000 0.467 394 M N 0.448 119.887 119.600 -0.269 0.000 2.116 394 M HA -0.264 4.216 4.480 -0.000 0.000 0.255 394 M C 1.982 178.188 176.300 -0.156 0.000 1.075 394 M CA 1.831 57.004 55.300 -0.212 0.000 1.087 394 M CB -0.897 31.572 32.600 -0.219 0.000 1.340 394 M HN 0.824 nan 8.290 nan 0.000 0.402 395 R N 0.314 120.745 120.500 -0.115 0.000 2.081 395 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 395 R C 1.745 178.094 176.300 0.083 0.000 1.131 395 R CA 1.846 57.952 56.100 0.010 0.000 0.960 395 R CB -0.069 30.270 30.300 0.066 0.000 0.856 395 R HN 0.308 nan 8.270 nan 0.000 0.436 396 D N 0.170 120.514 120.400 -0.093 0.000 2.084 396 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 396 D C 1.793 178.030 176.300 -0.106 0.000 0.990 396 D CA 1.654 55.544 54.000 -0.183 0.000 0.826 396 D CB -0.430 40.079 40.800 -0.485 0.000 0.971 396 D HN 0.369 nan 8.370 nan 0.000 0.453 397 A N 1.096 123.832 122.820 -0.141 0.000 1.958 397 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 397 A C 2.293 179.861 177.584 -0.026 0.000 1.178 397 A CA 2.613 54.596 52.037 -0.089 0.000 0.642 397 A CB -0.721 18.226 19.000 -0.087 0.000 0.816 397 A HN 0.267 nan 8.150 nan 0.000 0.453 398 A N -2.001 120.812 122.820 -0.011 0.000 1.930 398 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 398 A C 2.062 179.736 177.584 0.149 0.000 1.175 398 A CA 1.450 53.493 52.037 0.010 0.000 0.627 398 A CB -0.687 18.164 19.000 -0.248 0.000 0.815 398 A HN 0.581 nan 8.150 nan 0.000 0.443 399 Y N -0.874 119.499 120.300 0.121 0.000 2.373 399 Y HA -0.086 4.464 4.550 -0.000 0.000 0.293 399 Y C 2.508 178.328 175.900 -0.134 0.000 1.129 399 Y CA 1.228 59.295 58.100 -0.054 0.000 1.226 399 Y CB -0.052 38.307 38.460 -0.168 0.000 1.000 399 Y HN 0.126 nan 8.280 nan 0.000 0.549 400 V N -1.405 118.549 119.914 0.066 0.000 2.255 400 V HA -0.248 3.872 4.120 -0.000 0.000 0.243 400 V C 2.167 178.277 176.094 0.026 0.000 1.038 400 V CA 1.606 63.918 62.300 0.021 0.000 1.008 400 V CB -0.644 31.184 31.823 0.009 0.000 0.645 400 V HN 0.158 nan 8.190 nan 0.000 0.449 401 V N 0.358 120.291 119.914 0.031 0.000 2.324 401 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 401 V C 2.603 178.731 176.094 0.057 0.000 1.060 401 V CA 2.240 64.564 62.300 0.041 0.000 1.042 401 V CB -1.179 30.665 31.823 0.034 0.000 0.650 401 V HN 0.585 nan 8.190 nan 0.000 0.450 402 A N -0.102 122.750 122.820 0.053 0.000 1.832 402 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 402 A C 2.347 179.993 177.584 0.104 0.000 1.200 402 A CA 2.066 54.152 52.037 0.082 0.000 0.610 402 A CB -0.877 18.142 19.000 0.032 0.000 0.842 402 A HN 0.318 nan 8.150 nan 0.000 0.444 403 V N 1.525 121.433 119.914 -0.010 0.000 2.380 403 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 403 V C 2.939 179.088 176.094 0.092 0.000 1.063 403 V CA 2.444 64.725 62.300 -0.031 0.000 1.055 403 V CB -1.334 30.339 31.823 -0.250 0.000 0.657 403 V HN 0.794 nan 8.190 nan 0.000 0.455 404 S N 0.737 116.495 115.700 0.095 0.000 2.348 404 S HA -0.235 4.235 4.470 -0.000 0.000 0.221 404 S C 2.039 176.733 174.600 0.157 0.000 1.033 404 S CA 1.258 59.556 58.200 0.162 0.000 1.010 404 S CB -0.547 62.719 63.200 0.111 0.000 0.891 404 S HN 0.546 nan 8.310 nan 0.000 0.442 405 R N 0.935 121.500 120.500 0.108 0.000 2.112 405 R HA -0.086 4.254 4.340 -0.000 0.000 0.242 405 R C 2.396 178.755 176.300 0.097 0.000 1.137 405 R CA 1.762 57.911 56.100 0.080 0.000 0.944 405 R CB -1.305 29.040 30.300 0.075 0.000 0.857 405 R HN 0.428 nan 8.270 nan 0.000 0.435 406 V N 0.393 120.404 119.914 0.163 0.000 2.594 406 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 406 V C 2.036 178.241 176.094 0.184 0.000 1.069 406 V CA 1.594 64.006 62.300 0.186 0.000 1.082 406 V CB -0.798 31.215 31.823 0.317 0.000 0.680 406 V HN 0.287 nan 8.190 nan 0.000 0.469 407 Y N 1.332 121.656 120.300 0.040 0.000 2.153 407 Y HA -0.165 4.385 4.550 -0.000 0.000 0.289 407 Y C 2.654 178.529 175.900 -0.042 0.000 1.127 407 Y CA 1.895 59.998 58.100 0.005 0.000 1.131 407 Y CB -0.769 37.698 38.460 0.011 0.000 0.995 407 Y HN 0.203 nan 8.280 nan 0.000 0.505 408 Q N 0.763 120.486 119.800 -0.128 0.000 2.062 408 Q HA -0.215 4.125 4.340 -0.000 0.000 0.209 408 Q C 2.443 178.326 176.000 -0.196 0.000 0.996 408 Q CA 2.544 58.213 55.803 -0.224 0.000 0.859 408 Q CB -1.076 27.588 28.738 -0.123 0.000 0.920 408 Q HN 0.566 nan 8.270 nan 0.000 0.415 409 A N -0.379 122.354 122.820 -0.145 0.000 1.902 409 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 409 A C 2.116 179.492 177.584 -0.348 0.000 1.181 409 A CA 1.896 53.807 52.037 -0.210 0.000 0.623 409 A CB -0.542 18.358 19.000 -0.167 0.000 0.818 409 A HN 0.502 nan 8.150 nan 0.000 0.443 410 M N -1.351 118.071 119.600 -0.297 0.000 2.394 410 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 410 M C 2.101 178.230 176.300 -0.284 0.000 1.073 410 M CA 1.488 56.554 55.300 -0.390 0.000 1.111 410 M CB -0.094 32.414 32.600 -0.154 0.000 1.401 410 M HN 0.451 nan 8.290 nan 0.000 0.448 411 K N 0.564 120.822 120.400 -0.237 0.000 2.067 411 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 411 K C 1.214 177.696 176.600 -0.197 0.000 1.048 411 K CA 1.191 57.353 56.287 -0.209 0.000 0.954 411 K CB 0.214 32.526 32.500 -0.314 0.000 0.737 411 K HN 0.086 nan 8.250 nan 0.000 0.444 412 D N 0.534 120.803 120.400 -0.218 0.000 2.309 412 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 412 D C 1.482 177.662 176.300 -0.200 0.000 0.968 412 D CA 0.987 54.877 54.000 -0.184 0.000 0.882 412 D CB 0.114 40.816 40.800 -0.162 0.000 0.918 412 D HN 0.255 nan 8.370 nan 0.000 0.503 413 R N -0.931 119.383 120.500 -0.310 0.000 2.265 413 R HA 0.234 4.574 4.340 -0.000 0.000 0.194 413 R C 1.321 177.517 176.300 -0.173 0.000 0.931 413 R CA 0.586 56.483 56.100 -0.339 0.000 1.032 413 R CB 0.610 30.427 30.300 -0.806 0.000 0.980 413 R HN 0.089 nan 8.270 nan 0.000 0.497 414 G N 0.251 108.975 108.800 -0.126 0.000 2.137 414 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.237 414 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.237 414 G C 0.289 175.278 174.900 0.148 0.000 1.002 414 G CA 0.062 45.167 45.100 0.008 0.000 0.702 414 G HN 0.261 nan 8.290 nan 0.000 0.515 415 W N 0.385 121.598 121.300 -0.145 0.000 2.381 415 W HA 0.280 4.940 4.660 -0.000 0.000 0.301 415 W C 1.895 178.299 176.519 -0.192 0.000 1.205 415 W CA 1.313 58.531 57.345 -0.210 0.000 1.285 415 W CB -0.270 28.916 29.460 -0.457 0.000 1.133 415 W HN 0.602 nan 8.180 nan 0.000 0.521 416 I N -2.293 118.312 120.570 0.059 0.000 2.785 416 I HA 0.439 4.609 4.170 -0.000 0.000 0.302 416 I C 0.782 176.923 176.117 0.039 0.000 1.069 416 I CA -1.027 60.300 61.300 0.044 0.000 1.045 416 I CB 1.959 39.986 38.000 0.044 0.000 1.236 416 I HN -0.456 nan 8.210 nan 0.000 0.429 417 K N 2.156 122.583 120.400 0.046 0.000 2.361 417 K HA 0.185 4.505 4.320 -0.000 0.000 0.196 417 K C -0.171 176.442 176.600 0.021 0.000 1.039 417 K CA 0.765 57.068 56.287 0.027 0.000 1.001 417 K CB -0.268 32.249 32.500 0.029 0.000 0.795 417 K HN 0.763 nan 8.250 nan 0.000 0.495 418 K N 0.000 120.431 120.400 0.052 0.000 2.780 418 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 418 K CA 0.000 56.322 56.287 0.058 0.000 0.838 418 K CB 0.000 32.533 32.500 0.054 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543