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 3b8b_1_A DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSNAXA AIDAALKAGE KILSIYEDPK SDFEIXXXAD NSPLTIADRK DATA SEQUENCE AHEAIVAILN ETPFPVLSEE GKXXDYAVRR GWDTLWIVDP LDGTKEFIKR DATA SEQUENCE NGEFTVNIAL VQNAVPVXGV IYVPVKKELY FAVEGTGAYK XSGIVGLEDE DATA SEQUENCE GVTLQQXIEK SERXPLADAR DHFIAVASRS HLTPETETYI ADLKKKHGNV DATA SEQUENCE ELISSGSSIK ICLVAEGKAD VYPRFAPTXE WDTAAGHAIA RAAGXEVYQA DATA SEQUENCE GKEEPLRYNK EDLLNPWFIV EAKRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.463 175.510 -0.078 0.000 1.280 -7 N CA 0.000 53.078 53.050 0.046 0.000 0.885 -7 N CB 0.000 38.536 38.487 0.081 0.000 1.341 -6 L N 0.801 121.836 121.223 -0.312 0.000 2.313 -6 L HA 0.051 4.398 4.340 0.011 0.000 0.214 -6 L C 1.429 178.023 176.870 -0.461 0.000 1.119 -6 L CA 1.246 55.820 54.840 -0.443 0.000 0.809 -6 L CB -0.263 41.449 42.059 -0.579 0.000 0.933 -6 L HN 0.401 nan 8.230 nan 0.000 0.449 -5 Y N -3.509 116.856 120.300 0.108 0.000 2.509 -5 Y HA -0.007 4.551 4.550 0.013 0.000 0.270 -5 Y C 1.972 178.014 175.900 0.237 0.000 1.103 -5 Y CA -0.438 57.742 58.100 0.133 0.000 1.278 -5 Y CB -0.428 38.094 38.460 0.103 0.000 1.087 -5 Y HN -0.008 nan 8.280 nan 0.000 0.542 -4 F N 1.877 121.935 119.950 0.180 0.000 2.126 -4 F HA -0.235 4.298 4.527 0.011 0.000 0.299 -4 F C 2.045 177.925 175.800 0.133 0.000 1.096 -4 F CA 1.670 59.765 58.000 0.158 0.000 1.255 -4 F CB -0.584 38.474 39.000 0.096 0.000 0.997 -4 F HN 0.100 nan 8.300 nan 0.000 0.479 -3 Q N -0.729 119.113 119.800 0.070 0.000 2.124 -3 Q HA -0.160 4.187 4.340 0.011 0.000 0.202 -3 Q C 2.365 178.357 176.000 -0.013 0.000 0.977 -3 Q CA 1.792 57.553 55.803 -0.070 0.000 0.850 -3 Q CB -0.365 28.350 28.738 -0.039 0.000 0.901 -3 Q HN 0.322 nan 8.270 nan 0.000 0.429 -2 S N 0.977 116.722 115.700 0.075 0.000 2.382 -2 S HA -0.094 4.383 4.470 0.011 0.000 0.228 -2 S C 1.587 176.264 174.600 0.129 0.000 1.027 -2 S CA 0.774 59.026 58.200 0.086 0.000 0.991 -2 S CB -0.182 63.094 63.200 0.128 0.000 0.823 -2 S HN 0.372 nan 8.310 nan 0.000 0.469 -1 N N 1.630 120.473 118.700 0.240 0.000 2.120 -1 N HA -0.001 4.745 4.740 0.011 0.000 0.188 -1 N C 1.016 176.725 175.510 0.333 0.000 1.024 -1 N CA 0.780 54.064 53.050 0.391 0.000 0.852 -1 N CB -0.411 38.432 38.487 0.593 0.000 1.003 -1 N HN 0.378 nan 8.380 nan 0.000 0.424 3 A N 0.704 123.425 122.820 -0.164 0.000 1.902 3 A HA 0.021 4.348 4.320 0.011 0.000 0.217 3 A C 1.964 179.462 177.584 -0.143 0.000 1.181 3 A CA 1.781 53.698 52.037 -0.199 0.000 0.623 3 A CB -0.746 18.266 19.000 0.020 0.000 0.818 3 A HN 0.611 nan 8.150 nan 0.000 0.443 4 I N -0.405 120.077 120.570 -0.147 0.000 2.142 4 I HA -0.241 3.936 4.170 0.011 0.000 0.240 4 I C 2.381 178.372 176.117 -0.210 0.000 1.078 4 I CA 1.739 62.919 61.300 -0.199 0.000 1.343 4 I CB -0.427 37.379 38.000 -0.323 0.000 1.046 4 I HN 0.327 nan 8.210 nan 0.000 0.405 5 D N 1.163 121.445 120.400 -0.195 0.000 2.106 5 D HA -0.207 4.440 4.640 0.011 0.000 0.191 5 D C 2.166 178.362 176.300 -0.173 0.000 0.997 5 D CA 1.895 55.788 54.000 -0.178 0.000 0.834 5 D CB -0.010 40.700 40.800 -0.151 0.000 0.956 5 D HN 0.304 nan 8.370 nan 0.000 0.448 6 A N 0.650 123.360 122.820 -0.182 0.000 1.908 6 A HA -0.025 4.302 4.320 0.011 0.000 0.218 6 A C 2.428 179.931 177.584 -0.135 0.000 1.181 6 A CA 2.715 54.645 52.037 -0.178 0.000 0.627 6 A CB -1.046 17.807 19.000 -0.244 0.000 0.818 6 A HN 0.336 nan 8.150 nan 0.000 0.445 7 A N -0.331 122.413 122.820 -0.126 0.000 1.902 7 A HA -0.037 4.290 4.320 0.011 0.000 0.217 7 A C 2.183 179.703 177.584 -0.106 0.000 1.181 7 A CA 1.527 53.530 52.037 -0.056 0.000 0.623 7 A CB -0.605 18.389 19.000 -0.010 0.000 0.818 7 A HN 0.478 nan 8.150 nan 0.000 0.443 8 L N -0.687 120.367 121.223 -0.281 0.000 2.056 8 L HA -0.176 4.171 4.340 0.011 0.000 0.207 8 L C 2.571 179.355 176.870 -0.142 0.000 1.078 8 L CA 1.280 55.878 54.840 -0.404 0.000 0.749 8 L CB -0.448 41.358 42.059 -0.422 0.000 0.901 8 L HN 0.260 nan 8.230 nan 0.000 0.433 9 K N 0.360 120.695 120.400 -0.109 0.000 2.026 9 K HA -0.141 4.186 4.320 0.011 0.000 0.208 9 K C 2.226 178.822 176.600 -0.006 0.000 1.048 9 K CA 1.538 57.791 56.287 -0.056 0.000 0.929 9 K CB -0.459 31.995 32.500 -0.076 0.000 0.713 9 K HN 0.286 nan 8.250 nan 0.000 0.439 10 A N 1.302 124.122 122.820 -0.001 0.000 1.883 10 A HA -0.112 4.215 4.320 0.011 0.000 0.217 10 A C 2.519 180.174 177.584 0.118 0.000 1.186 10 A CA 2.181 54.242 52.037 0.040 0.000 0.624 10 A CB -1.250 17.769 19.000 0.032 0.000 0.822 10 A HN 0.404 nan 8.150 nan 0.000 0.444 11 G N -0.548 108.373 108.800 0.203 0.000 2.476 11 G HA2 -0.318 3.648 3.960 0.011 0.000 0.218 11 G HA3 -0.318 3.648 3.960 0.011 0.000 0.218 11 G C 1.534 176.587 174.900 0.254 0.000 1.164 11 G CA 1.174 46.481 45.100 0.346 0.000 0.768 11 G HN 0.535 nan 8.290 nan 0.000 0.560 12 E N 0.648 120.953 120.200 0.176 0.000 2.077 12 E HA -0.141 4.215 4.350 0.011 0.000 0.193 12 E C 2.456 179.130 176.600 0.124 0.000 0.989 12 E CA 0.918 57.399 56.400 0.135 0.000 0.800 12 E CB -0.107 29.640 29.700 0.078 0.000 0.746 12 E HN 0.190 nan 8.360 nan 0.000 0.452 13 K N 0.524 120.983 120.400 0.099 0.000 2.057 13 K HA -0.096 4.231 4.320 0.011 0.000 0.207 13 K C 2.391 179.065 176.600 0.123 0.000 1.049 13 K CA 0.869 57.208 56.287 0.086 0.000 0.931 13 K CB -0.571 31.958 32.500 0.049 0.000 0.714 13 K HN 0.284 nan 8.250 nan 0.000 0.440 14 I N 0.988 121.647 120.570 0.148 0.000 2.179 14 I HA -0.258 3.918 4.170 0.011 0.000 0.242 14 I C 2.409 178.719 176.117 0.322 0.000 1.088 14 I CA 0.993 62.411 61.300 0.197 0.000 1.357 14 I CB -0.263 37.856 38.000 0.199 0.000 1.051 14 I HN 0.033 nan 8.210 nan 0.000 0.409 15 L N 0.465 121.866 121.223 0.297 0.000 2.083 15 L HA -0.204 4.143 4.340 0.011 0.000 0.209 15 L C 2.892 179.932 176.870 0.284 0.000 1.083 15 L CA 1.755 56.787 54.840 0.319 0.000 0.752 15 L CB -0.565 41.636 42.059 0.236 0.000 0.899 15 L HN 0.429 nan 8.230 nan 0.000 0.433 16 S N 0.221 116.047 115.700 0.209 0.000 2.370 16 S HA -0.229 4.248 4.470 0.011 0.000 0.226 16 S C 1.850 176.562 174.600 0.187 0.000 1.033 16 S CA 1.307 59.605 58.200 0.163 0.000 1.011 16 S CB -0.688 62.581 63.200 0.116 0.000 0.852 16 S HN 0.386 nan 8.310 nan 0.000 0.457 17 I N -0.188 120.523 120.570 0.234 0.000 2.286 17 I HA -0.068 4.109 4.170 0.011 0.000 0.245 17 I C 2.547 178.895 176.117 0.386 0.000 1.104 17 I CA 1.494 62.955 61.300 0.268 0.000 1.397 17 I CB -0.457 37.700 38.000 0.261 0.000 1.072 17 I HN 0.262 nan 8.210 nan 0.000 0.417 18 Y N 1.854 122.337 120.300 0.305 0.000 2.224 18 Y HA -0.242 4.315 4.550 0.011 0.000 0.289 18 Y C 2.261 178.209 175.900 0.079 0.000 1.146 18 Y CA 1.723 59.949 58.100 0.210 0.000 1.182 18 Y CB -0.064 38.505 38.460 0.180 0.000 0.983 18 Y HN 0.192 nan 8.280 nan 0.000 0.524 19 E N -0.580 119.730 120.200 0.184 0.000 2.442 19 E HA -0.071 4.286 4.350 0.011 0.000 0.195 19 E C 0.044 176.660 176.600 0.026 0.000 1.030 19 E CA 0.090 56.521 56.400 0.050 0.000 0.869 19 E CB 0.035 29.802 29.700 0.113 0.000 0.857 19 E HN 0.273 nan 8.360 nan 0.000 0.505 20 D N 1.655 122.103 120.400 0.081 0.000 2.371 20 D HA -0.006 4.641 4.640 0.011 0.000 0.256 20 D C -1.360 174.966 176.300 0.044 0.000 1.193 20 D CA -2.049 51.992 54.000 0.069 0.000 0.881 20 D CB 1.293 42.150 40.800 0.094 0.000 1.143 20 D HN -0.070 nan 8.370 nan 0.000 0.473 21 P HA -0.118 nan 4.420 nan 0.000 0.222 21 P C 0.641 177.956 177.300 0.025 0.000 1.147 21 P CA 0.893 63.993 63.100 0.000 0.000 0.790 21 P CB 0.344 32.041 31.700 -0.007 0.000 0.780 22 K N -0.247 120.175 120.400 0.037 0.000 2.432 22 K HA 0.091 4.418 4.320 0.011 0.000 0.196 22 K C 0.818 177.454 176.600 0.060 0.000 1.038 22 K CA 0.218 56.529 56.287 0.040 0.000 0.986 22 K CB -0.187 32.332 32.500 0.032 0.000 0.782 22 K HN 0.063 nan 8.250 nan 0.000 0.485 23 S N 2.115 117.875 115.700 0.101 0.000 2.533 23 S HA -0.020 4.456 4.470 0.011 0.000 0.282 23 S C -0.080 174.617 174.600 0.160 0.000 1.304 23 S CA -0.229 58.049 58.200 0.130 0.000 1.063 23 S CB 0.576 63.934 63.200 0.263 0.000 0.881 23 S HN 0.124 nan 8.310 nan 0.000 0.493 24 D N 2.158 122.589 120.400 0.053 0.000 2.485 24 D HA 0.211 4.857 4.640 0.011 0.000 0.221 24 D C -0.267 176.039 176.300 0.011 0.000 1.112 24 D CA -0.590 53.445 54.000 0.058 0.000 0.911 24 D CB -0.087 40.722 40.800 0.016 0.000 1.019 24 D HN 0.382 nan 8.370 nan 0.000 0.516 25 F N 1.674 121.607 119.950 -0.029 0.000 2.795 25 F HA 0.069 4.603 4.527 0.012 0.000 0.303 25 F C 1.580 177.376 175.800 -0.006 0.000 1.186 25 F CA 0.272 58.257 58.000 -0.026 0.000 1.415 25 F CB 0.326 39.273 39.000 -0.089 0.000 1.106 25 F HN 0.308 nan 8.300 nan 0.000 0.558 26 E N -0.308 119.950 120.200 0.097 0.000 2.460 26 E HA 0.169 4.526 4.350 0.011 0.000 0.200 26 E C 1.136 177.753 176.600 0.028 0.000 1.011 26 E CA 0.043 56.480 56.400 0.062 0.000 0.912 26 E CB 0.176 29.906 29.700 0.051 0.000 0.953 26 E HN 0.255 nan 8.360 nan 0.000 0.494 32 D N 1.078 121.461 120.400 -0.029 0.000 2.190 32 D HA -0.156 4.490 4.640 0.011 0.000 0.200 32 D C 1.327 177.604 176.300 -0.038 0.000 0.992 32 D CA 2.375 56.355 54.000 -0.033 0.000 0.854 32 D CB 0.106 40.891 40.800 -0.025 0.000 0.936 32 D HN 0.693 nan 8.370 nan 0.000 0.462 33 N N -0.350 118.328 118.700 -0.036 0.000 2.214 33 N HA -0.045 4.702 4.740 0.011 0.000 0.214 33 N C -0.349 175.128 175.510 -0.055 0.000 1.132 33 N CA -0.175 52.852 53.050 -0.039 0.000 0.856 33 N CB -0.160 38.310 38.487 -0.028 0.000 1.020 33 N HN -0.066 nan 8.380 nan 0.000 0.509 34 S N 0.199 115.859 115.700 -0.065 0.000 2.572 34 S HA 0.264 4.741 4.470 0.011 0.000 0.279 34 S C -1.456 173.070 174.600 -0.123 0.000 1.341 34 S CA -0.740 57.404 58.200 -0.094 0.000 1.043 34 S CB 1.373 64.525 63.200 -0.080 0.000 0.887 34 S HN -0.121 nan 8.310 nan 0.000 0.516 35 P HA -0.157 nan 4.420 nan 0.000 0.216 35 P C 1.602 178.840 177.300 -0.103 0.000 1.154 35 P CA 0.725 63.712 63.100 -0.188 0.000 0.865 35 P CB -0.038 31.288 31.700 -0.623 0.000 0.789 36 L N -0.976 120.173 121.223 -0.123 0.000 2.017 36 L HA -0.129 4.218 4.340 0.011 0.000 0.208 36 L C 2.101 178.795 176.870 -0.292 0.000 1.073 36 L CA 2.252 56.892 54.840 -0.334 0.000 0.745 36 L CB -1.644 40.312 42.059 -0.171 0.000 0.894 36 L HN -0.061 nan 8.230 nan 0.000 0.432 37 T N 0.077 114.529 114.554 -0.170 0.000 2.720 37 T HA -0.167 4.190 4.350 0.011 0.000 0.268 37 T C 1.960 176.583 174.700 -0.128 0.000 1.037 37 T CA 2.131 64.150 62.100 -0.134 0.000 1.144 37 T CB -0.357 68.457 68.868 -0.090 0.000 0.864 37 T HN 0.329 nan 8.240 nan 0.000 0.444 38 I N 1.226 121.729 120.570 -0.111 0.000 2.202 38 I HA -0.149 4.028 4.170 0.011 0.000 0.242 38 I C 2.939 179.003 176.117 -0.089 0.000 1.091 38 I CA 1.084 62.337 61.300 -0.078 0.000 1.368 38 I CB -0.512 37.459 38.000 -0.049 0.000 1.058 38 I HN 0.183 nan 8.210 nan 0.000 0.410 39 A N 0.267 123.003 122.820 -0.139 0.000 1.902 39 A HA -0.282 4.045 4.320 0.011 0.000 0.217 39 A C 2.095 179.571 177.584 -0.179 0.000 1.181 39 A CA 2.180 54.120 52.037 -0.162 0.000 0.623 39 A CB -0.650 18.150 19.000 -0.333 0.000 0.818 39 A HN 0.380 nan 8.150 nan 0.000 0.443 40 D N -0.699 119.560 120.400 -0.234 0.000 2.117 40 D HA -0.165 4.482 4.640 0.011 0.000 0.197 40 D C 2.136 178.383 176.300 -0.087 0.000 0.987 40 D CA 1.313 55.207 54.000 -0.176 0.000 0.829 40 D CB -0.210 40.472 40.800 -0.198 0.000 0.961 40 D HN 0.517 nan 8.370 nan 0.000 0.460 41 R N 0.645 121.096 120.500 -0.082 0.000 2.070 41 R HA -0.093 4.254 4.340 0.011 0.000 0.233 41 R C 2.195 178.503 176.300 0.014 0.000 1.137 41 R CA 1.368 57.447 56.100 -0.036 0.000 0.945 41 R CB 0.064 30.335 30.300 -0.049 0.000 0.845 41 R HN 0.025 nan 8.270 nan 0.000 0.430 42 K N -0.093 120.301 120.400 -0.010 0.000 2.097 42 K HA -0.066 4.261 4.320 0.011 0.000 0.205 42 K C 2.117 178.719 176.600 0.003 0.000 1.050 42 K CA 1.157 57.444 56.287 0.002 0.000 0.938 42 K CB -0.099 32.402 32.500 0.002 0.000 0.718 42 K HN 0.271 nan 8.250 nan 0.000 0.442 43 A N 1.159 123.978 122.820 -0.002 0.000 1.877 43 A HA -0.238 4.089 4.320 0.011 0.000 0.216 43 A C 1.992 179.570 177.584 -0.011 0.000 1.186 43 A CA 1.903 53.938 52.037 -0.003 0.000 0.620 43 A CB -0.844 18.152 19.000 -0.008 0.000 0.822 43 A HN 0.429 nan 8.150 nan 0.000 0.443 44 H N -0.112 118.914 119.070 -0.075 0.000 2.319 44 H HA -0.136 4.426 4.556 0.011 0.000 0.299 44 H C 1.946 177.233 175.328 -0.069 0.000 1.092 44 H CA 2.226 58.226 56.048 -0.081 0.000 1.302 44 H CB -0.139 29.568 29.762 -0.092 0.000 1.373 44 H HN 0.617 nan 8.280 nan 0.000 0.497 45 E N -0.153 120.031 120.200 -0.026 0.000 2.077 45 E HA -0.175 4.182 4.350 0.011 0.000 0.193 45 E C 2.414 178.939 176.600 -0.125 0.000 0.989 45 E CA 0.810 57.170 56.400 -0.066 0.000 0.800 45 E CB -0.189 29.517 29.700 0.009 0.000 0.746 45 E HN 0.639 nan 8.360 nan 0.000 0.452 46 A N 1.018 123.780 122.820 -0.097 0.000 1.902 46 A HA -0.178 4.149 4.320 0.011 0.000 0.217 46 A C 2.156 179.650 177.584 -0.149 0.000 1.181 46 A CA 1.134 53.113 52.037 -0.098 0.000 0.623 46 A CB -0.526 18.437 19.000 -0.061 0.000 0.818 46 A HN 0.135 nan 8.150 nan 0.000 0.443 47 I N 0.101 120.557 120.570 -0.191 0.000 2.163 47 I HA -0.197 3.980 4.170 0.011 0.000 0.240 47 I C 2.511 178.451 176.117 -0.295 0.000 1.081 47 I CA 1.544 62.700 61.300 -0.240 0.000 1.353 47 I CB -0.299 37.560 38.000 -0.235 0.000 1.054 47 I HN 0.327 nan 8.210 nan 0.000 0.407 48 V N -0.715 118.982 119.914 -0.361 0.000 2.626 48 V HA -0.082 4.045 4.120 0.011 0.000 0.252 48 V C 2.543 178.513 176.094 -0.207 0.000 1.067 48 V CA 1.360 63.471 62.300 -0.314 0.000 1.081 48 V CB -1.220 30.381 31.823 -0.371 0.000 0.686 48 V HN 0.317 nan 8.190 nan 0.000 0.468 49 A N 0.836 123.550 122.820 -0.177 0.000 1.978 49 A HA -0.097 4.230 4.320 0.011 0.000 0.220 49 A C 2.176 179.683 177.584 -0.129 0.000 1.170 49 A CA 2.450 54.412 52.037 -0.125 0.000 0.636 49 A CB -0.572 18.367 19.000 -0.100 0.000 0.810 49 A HN 0.636 nan 8.150 nan 0.000 0.448 50 I N -1.059 119.411 120.570 -0.166 0.000 2.385 50 I HA -0.077 4.100 4.170 0.011 0.000 0.244 50 I C 2.176 178.169 176.117 -0.206 0.000 1.089 50 I CA 0.550 61.746 61.300 -0.173 0.000 1.410 50 I CB -0.262 37.624 38.000 -0.190 0.000 1.117 50 I HN 0.206 nan 8.210 nan 0.000 0.429 51 L N 0.801 121.841 121.223 -0.305 0.000 2.201 51 L HA -0.160 4.186 4.340 0.011 0.000 0.212 51 L C 2.019 178.791 176.870 -0.163 0.000 1.105 51 L CA 0.920 55.524 54.840 -0.394 0.000 0.775 51 L CB -0.810 40.828 42.059 -0.703 0.000 0.913 51 L HN 0.325 nan 8.230 nan 0.000 0.440 52 N N 0.034 118.654 118.700 -0.132 0.000 2.289 52 N HA -0.158 4.589 4.740 0.011 0.000 0.184 52 N C 1.689 177.162 175.510 -0.062 0.000 1.016 52 N CA 0.907 53.914 53.050 -0.072 0.000 0.872 52 N CB -0.075 38.370 38.487 -0.070 0.000 0.973 52 N HN 0.343 nan 8.380 nan 0.000 0.433 53 E N 0.134 120.290 120.200 -0.073 0.000 2.274 53 E HA -0.042 4.315 4.350 0.011 0.000 0.194 53 E C 0.896 177.457 176.600 -0.065 0.000 0.996 53 E CA 0.304 56.663 56.400 -0.067 0.000 0.840 53 E CB -0.431 29.228 29.700 -0.068 0.000 0.772 53 E HN 0.491 nan 8.360 nan 0.000 0.491 54 T N -0.215 114.324 114.554 -0.025 0.000 2.766 54 T HA 0.125 4.481 4.350 0.011 0.000 0.295 54 T C -1.662 172.944 174.700 -0.156 0.000 1.024 54 T CA -1.335 60.759 62.100 -0.010 0.000 1.018 54 T CB 1.254 70.295 68.868 0.288 0.000 1.002 54 T HN -0.176 nan 8.240 nan 0.000 0.532 55 P HA 0.154 nan 4.420 nan 0.000 0.242 55 P C -0.521 176.394 177.300 -0.643 0.000 1.197 55 P CA 0.254 62.980 63.100 -0.623 0.000 0.765 55 P CB -0.168 31.002 31.700 -0.883 0.000 0.936 56 F N 2.113 122.056 119.950 -0.012 0.000 2.480 56 F HA 0.464 4.997 4.527 0.010 0.000 0.329 56 F C -1.920 173.824 175.800 -0.093 0.000 1.091 56 F CA -3.474 54.442 58.000 -0.139 0.000 0.972 56 F CB 0.590 39.386 39.000 -0.341 0.000 1.150 56 F HN -0.250 nan 8.300 nan 0.000 0.467 57 P HA 0.208 nan 4.420 nan 0.000 0.272 57 P C -0.947 176.291 177.300 -0.104 0.000 1.240 57 P CA -0.170 62.638 63.100 -0.486 0.000 0.791 57 P CB 1.428 32.091 31.700 -1.729 0.000 0.978 58 V N 2.419 122.341 119.914 0.013 0.000 2.448 58 V HA 0.253 4.380 4.120 0.011 0.000 0.295 58 V C 0.046 176.359 176.094 0.366 0.000 1.025 58 V CA -0.644 61.809 62.300 0.254 0.000 0.859 58 V CB 1.368 33.287 31.823 0.160 0.000 0.988 58 V HN 0.376 nan 8.190 nan 0.000 0.431 59 L N 4.861 126.347 121.223 0.439 0.000 2.301 59 L HA 0.690 5.036 4.340 0.011 0.000 0.278 59 L C -0.004 177.077 176.870 0.352 0.000 1.022 59 L CA 0.555 55.672 54.840 0.461 0.000 0.854 59 L CB 1.297 43.675 42.059 0.532 0.000 1.226 59 L HN 0.677 nan 8.230 nan 0.000 0.429 60 S N 2.554 118.377 115.700 0.204 0.000 2.501 60 S HA 0.302 4.779 4.470 0.011 0.000 0.301 60 S C 0.879 175.209 174.600 -0.449 0.000 1.096 60 S CA -0.530 57.665 58.200 -0.008 0.000 1.063 60 S CB 1.215 64.534 63.200 0.197 0.000 1.042 60 S HN 0.751 nan 8.310 nan 0.000 0.494 61 E N 2.226 121.826 120.200 -1.000 0.000 2.171 61 E HA -0.155 4.202 4.350 0.011 0.000 0.197 61 E C 0.582 176.797 176.600 -0.640 0.000 0.997 61 E CA 1.464 56.974 56.400 -1.484 0.000 0.810 61 E CB 0.092 28.940 29.700 -1.420 0.000 0.738 61 E HN 0.698 nan 8.360 nan 0.000 0.467 62 E N -0.028 119.904 120.200 -0.446 0.000 2.474 62 E HA 0.121 4.477 4.350 0.011 0.000 0.195 62 E C 0.512 176.727 176.600 -0.642 0.000 1.039 62 E CA 0.164 56.281 56.400 -0.471 0.000 0.881 62 E CB 0.387 29.809 29.700 -0.463 0.000 0.970 62 E HN 0.167 nan 8.360 nan 0.000 0.486 63 G N 1.334 109.876 108.800 -0.430 0.000 2.539 63 G HA2 0.115 4.081 3.960 0.011 0.000 0.258 63 G HA3 0.115 4.081 3.960 0.011 0.000 0.258 63 G C 0.529 175.358 174.900 -0.119 0.000 1.202 63 G CA -0.503 44.459 45.100 -0.229 0.000 0.851 63 G HN -0.125 nan 8.290 nan 0.000 0.556 68 Y N 1.967 122.214 120.300 -0.088 0.000 2.193 68 Y HA -0.181 4.376 4.550 0.010 0.000 0.285 68 Y C 2.019 177.823 175.900 -0.160 0.000 1.166 68 Y CA 2.705 60.731 58.100 -0.123 0.000 1.181 68 Y CB -0.360 38.050 38.460 -0.083 0.000 0.976 68 Y HN 0.550 nan 8.280 nan 0.000 0.520 69 A N -0.668 122.039 122.820 -0.188 0.000 1.948 69 A HA -0.196 4.131 4.320 0.011 0.000 0.220 69 A C 2.396 179.789 177.584 -0.318 0.000 1.177 69 A CA 2.228 54.103 52.037 -0.269 0.000 0.636 69 A CB -1.339 17.592 19.000 -0.115 0.000 0.815 69 A HN 0.342 nan 8.150 nan 0.000 0.449 70 V N 0.940 120.681 119.914 -0.288 0.000 2.261 70 V HA -0.278 3.849 4.120 0.011 0.000 0.246 70 V C 2.654 178.293 176.094 -0.759 0.000 1.047 70 V CA 2.352 64.452 62.300 -0.333 0.000 1.015 70 V CB -0.890 30.804 31.823 -0.215 0.000 0.642 70 V HN 0.838 nan 8.190 nan 0.000 0.446 71 R N 0.612 120.514 120.500 -0.997 0.000 2.246 71 R HA 0.020 4.367 4.340 0.011 0.000 0.199 71 R C 2.245 178.031 176.300 -0.856 0.000 0.984 71 R CA 0.641 55.783 56.100 -1.597 0.000 1.015 71 R CB -0.529 29.044 30.300 -1.213 0.000 0.930 71 R HN 0.398 nan 8.270 nan 0.000 0.475 72 R N 1.379 121.426 120.500 -0.754 0.000 2.159 72 R HA -0.167 4.179 4.340 0.011 0.000 0.249 72 R C 1.804 177.916 176.300 -0.314 0.000 1.136 72 R CA 2.291 57.985 56.100 -0.677 0.000 0.951 72 R CB -0.797 29.007 30.300 -0.826 0.000 0.876 72 R HN 0.429 nan 8.270 nan 0.000 0.440 73 G N -0.866 107.774 108.800 -0.267 0.000 2.920 73 G HA2 -0.062 3.905 3.960 0.011 0.000 0.208 73 G HA3 -0.062 3.905 3.960 0.011 0.000 0.208 73 G C -0.513 174.488 174.900 0.168 0.000 1.159 73 G CA -0.504 44.569 45.100 -0.045 0.000 0.784 73 G HN 0.220 nan 8.290 nan 0.000 0.535 74 W N 1.879 123.165 121.300 -0.024 0.000 2.507 74 W HA 0.389 5.054 4.660 0.008 0.000 0.334 74 W C -0.047 176.464 176.519 -0.013 0.000 1.165 74 W CA -1.855 55.491 57.345 0.002 0.000 1.460 74 W CB 0.369 29.845 29.460 0.027 0.000 1.404 74 W HN 0.110 nan 8.180 nan 0.000 0.435 75 D N 1.454 121.960 120.400 0.177 0.000 2.183 75 D HA -0.060 4.586 4.640 0.011 0.000 0.203 75 D C 0.348 176.643 176.300 -0.008 0.000 0.969 75 D CA 1.258 55.298 54.000 0.067 0.000 0.842 75 D CB 0.403 41.221 40.800 0.030 0.000 0.957 75 D HN 0.106 nan 8.370 nan 0.000 0.484 76 T N 1.123 115.652 114.554 -0.042 0.000 2.841 76 T HA 0.618 4.975 4.350 0.011 0.000 0.285 76 T C -0.119 174.437 174.700 -0.240 0.000 0.991 76 T CA -0.779 61.154 62.100 -0.278 0.000 0.966 76 T CB 1.873 70.392 68.868 -0.582 0.000 0.962 76 T HN 0.032 nan 8.240 nan 0.000 0.438 77 L N -0.796 120.252 121.223 -0.291 0.000 2.540 77 L HA 0.812 5.159 4.340 0.011 0.000 0.256 77 L C -1.894 174.847 176.870 -0.216 0.000 1.001 77 L CA -1.371 53.383 54.840 -0.143 0.000 0.843 77 L CB 1.611 43.805 42.059 0.225 0.000 1.436 77 L HN 0.606 nan 8.230 nan 0.000 0.410 78 W N 1.945 123.282 121.300 0.062 0.000 2.315 78 W HA 0.697 5.362 4.660 0.009 0.000 0.316 78 W C -0.335 176.269 176.519 0.141 0.000 1.211 78 W CA -0.280 57.112 57.345 0.077 0.000 1.201 78 W CB 1.299 30.805 29.460 0.076 0.000 1.184 78 W HN 0.247 nan 8.180 nan 0.000 0.544 79 I N 4.169 124.969 120.570 0.383 0.000 2.410 79 I HA 0.380 4.557 4.170 0.011 0.000 0.286 79 I C -0.760 175.566 176.117 0.348 0.000 1.009 79 I CA -1.029 60.490 61.300 0.366 0.000 1.111 79 I CB 1.112 39.290 38.000 0.296 0.000 1.262 79 I HN -0.018 nan 8.210 nan 0.000 0.443 80 V N 4.558 124.670 119.914 0.331 0.000 2.638 80 V HA 0.391 4.517 4.120 0.011 0.000 0.306 80 V C -0.931 175.219 176.094 0.093 0.000 1.052 80 V CA -0.509 61.910 62.300 0.198 0.000 0.885 80 V CB 2.506 34.394 31.823 0.108 0.000 0.999 80 V HN 0.620 nan 8.190 nan 0.000 0.424 81 D N 5.472 125.929 120.400 0.095 0.000 2.462 81 D HA 0.457 5.103 4.640 0.011 0.000 0.245 81 D C -2.003 174.301 176.300 0.007 0.000 1.122 81 D CA -2.084 51.892 54.000 -0.041 0.000 0.864 81 D CB 2.740 43.599 40.800 0.099 0.000 1.098 81 D HN 0.147 nan 8.370 nan 0.000 0.541 82 P HA 0.022 nan 4.420 nan 0.000 0.220 82 P C 0.058 177.365 177.300 0.011 0.000 1.148 82 P CA 0.577 63.676 63.100 -0.001 0.000 0.803 82 P CB 0.427 32.125 31.700 -0.004 0.000 0.782 83 L N -0.626 120.589 121.223 -0.013 0.000 2.628 83 L HA 0.358 4.705 4.340 0.011 0.000 0.258 83 L C -1.584 175.299 176.870 0.022 0.000 1.027 83 L CA -0.706 54.127 54.840 -0.012 0.000 0.910 83 L CB 1.191 43.149 42.059 -0.169 0.000 1.157 83 L HN -0.291 nan 8.230 nan 0.000 0.452 84 D N 2.979 123.449 120.400 0.116 0.000 2.177 84 D HA 0.687 5.333 4.640 0.011 0.000 0.247 84 D C 0.555 176.971 176.300 0.195 0.000 1.063 84 D CA 1.139 55.233 54.000 0.156 0.000 0.867 84 D CB 1.673 42.587 40.800 0.191 0.000 1.168 84 D HN 0.756 nan 8.370 nan 0.000 0.445 85 G N 2.173 111.082 108.800 0.182 0.000 2.953 85 G HA2 -0.196 3.771 3.960 0.011 0.000 0.203 85 G HA3 -0.196 3.771 3.960 0.011 0.000 0.203 85 G C 0.947 175.976 174.900 0.214 0.000 1.094 85 G CA 0.065 45.293 45.100 0.213 0.000 1.016 85 G HN 0.515 nan 8.290 nan 0.000 0.535 86 T N 0.395 115.041 114.554 0.153 0.000 2.635 86 T HA -0.141 4.216 4.350 0.011 0.000 0.267 86 T C 2.518 177.339 174.700 0.201 0.000 1.040 86 T CA 1.898 64.081 62.100 0.138 0.000 1.156 86 T CB -0.126 68.801 68.868 0.098 0.000 0.863 86 T HN 0.593 nan 8.240 nan 0.000 0.430 87 K N 0.629 121.132 120.400 0.173 0.000 2.057 87 K HA -0.065 4.262 4.320 0.011 0.000 0.207 87 K C 2.497 179.222 176.600 0.208 0.000 1.049 87 K CA 0.967 57.352 56.287 0.163 0.000 0.931 87 K CB -0.053 32.513 32.500 0.110 0.000 0.714 87 K HN 0.263 nan 8.250 nan 0.000 0.440 88 E N 0.299 120.644 120.200 0.242 0.000 2.118 88 E HA -0.201 4.156 4.350 0.011 0.000 0.195 88 E C 1.830 178.698 176.600 0.447 0.000 0.992 88 E CA 1.136 57.720 56.400 0.306 0.000 0.804 88 E CB -0.183 29.712 29.700 0.326 0.000 0.741 88 E HN 0.274 nan 8.360 nan 0.000 0.458 89 F N 0.946 121.048 119.950 0.254 0.000 2.094 89 F HA -0.042 4.492 4.527 0.013 0.000 0.291 89 F C 2.292 178.322 175.800 0.384 0.000 1.109 89 F CA 0.940 59.022 58.000 0.136 0.000 1.221 89 F CB -0.192 38.645 39.000 -0.272 0.000 1.014 89 F HN -0.137 nan 8.300 nan 0.000 0.473 90 I N 0.449 121.302 120.570 0.471 0.000 2.226 90 I HA -0.305 3.871 4.170 0.011 0.000 0.245 90 I C 1.908 178.205 176.117 0.299 0.000 1.100 90 I CA 1.568 63.115 61.300 0.413 0.000 1.374 90 I CB -0.457 37.708 38.000 0.275 0.000 1.057 90 I HN 0.114 nan 8.210 nan 0.000 0.413 91 K N 0.706 121.224 120.400 0.197 0.000 2.444 91 K HA 0.115 4.442 4.320 0.011 0.000 0.193 91 K C 0.061 176.691 176.600 0.051 0.000 1.024 91 K CA -0.000 56.350 56.287 0.106 0.000 1.077 91 K CB 0.212 32.765 32.500 0.088 0.000 0.833 91 K HN 0.204 nan 8.250 nan 0.000 0.517 92 R N 0.500 121.045 120.500 0.075 0.000 3.422 92 R HA -0.159 4.188 4.340 0.011 0.000 0.267 92 R C -0.020 176.353 176.300 0.122 0.000 1.074 92 R CA 0.268 56.397 56.100 0.049 0.000 0.718 92 R CB -1.933 28.175 30.300 -0.321 0.000 1.157 92 R HN 0.275 nan 8.270 nan 0.000 0.440 93 N N -0.164 118.630 118.700 0.157 0.000 2.424 93 N HA 0.022 4.769 4.740 0.011 0.000 0.178 93 N C 1.540 177.105 175.510 0.092 0.000 1.060 93 N CA 1.386 54.498 53.050 0.103 0.000 0.901 93 N CB 0.593 39.126 38.487 0.077 0.000 0.979 93 N HN 0.634 nan 8.380 nan 0.000 0.451 94 G N 0.901 109.793 108.800 0.154 0.000 2.176 94 G HA2 -0.265 3.702 3.960 0.011 0.000 0.253 94 G HA3 -0.265 3.702 3.960 0.011 0.000 0.253 94 G C 0.140 174.790 174.900 -0.418 0.000 0.979 94 G CA 0.002 45.047 45.100 -0.091 0.000 0.641 94 G HN 0.438 nan 8.290 nan 0.000 0.530 95 E N 0.452 120.538 120.200 -0.190 0.000 2.598 95 E HA 0.402 4.758 4.350 0.011 0.000 0.233 95 E C 0.339 176.874 176.600 -0.108 0.000 1.173 95 E CA -0.688 55.584 56.400 -0.212 0.000 1.473 95 E CB -0.102 29.541 29.700 -0.095 0.000 1.398 95 E HN 0.611 nan 8.360 nan 0.000 0.431 96 F N -0.138 119.805 119.950 -0.012 0.000 2.380 96 F HA 0.648 5.182 4.527 0.012 0.000 0.321 96 F C 0.501 176.300 175.800 -0.002 0.000 1.103 96 F CA -0.819 57.197 58.000 0.028 0.000 1.067 96 F CB 0.680 39.735 39.000 0.093 0.000 1.265 96 F HN -0.209 nan 8.300 nan 0.000 0.517 97 T N -1.341 113.361 114.554 0.247 0.000 2.883 97 T HA 0.683 5.040 4.350 0.011 0.000 0.301 97 T C -1.292 173.525 174.700 0.194 0.000 1.158 97 T CA -0.921 61.266 62.100 0.145 0.000 1.007 97 T CB 1.285 70.219 68.868 0.110 0.000 1.186 97 T HN 0.657 nan 8.240 nan 0.000 0.499 98 V N 2.609 122.634 119.914 0.186 0.000 2.472 98 V HA 0.522 4.649 4.120 0.011 0.000 0.290 98 V C -0.261 175.935 176.094 0.170 0.000 1.037 98 V CA -0.834 61.570 62.300 0.174 0.000 0.908 98 V CB 1.249 33.192 31.823 0.200 0.000 0.985 98 V HN 0.914 nan 8.190 nan 0.000 0.454 99 N N 5.259 124.047 118.700 0.147 0.000 2.448 99 N HA 0.596 5.343 4.740 0.011 0.000 0.279 99 N C -1.319 174.281 175.510 0.151 0.000 1.025 99 N CA -0.327 52.819 53.050 0.160 0.000 0.898 99 N CB 2.682 41.278 38.487 0.182 0.000 1.303 99 N HN 0.506 nan 8.380 nan 0.000 0.495 100 I N 1.610 122.273 120.570 0.155 0.000 2.478 100 I HA 0.510 4.687 4.170 0.011 0.000 0.287 100 I C -0.518 175.747 176.117 0.247 0.000 1.042 100 I CA -0.690 60.714 61.300 0.173 0.000 1.067 100 I CB 1.900 39.942 38.000 0.071 0.000 1.233 100 I HN 0.406 nan 8.210 nan 0.000 0.431 101 A N 6.193 129.188 122.820 0.293 0.000 2.365 101 A HA 0.827 5.153 4.320 0.011 0.000 0.318 101 A C -1.417 176.327 177.584 0.266 0.000 1.091 101 A CA -0.541 51.627 52.037 0.217 0.000 0.763 101 A CB 1.736 20.753 19.000 0.027 0.000 1.248 101 A HN 0.593 nan 8.150 nan 0.000 0.442 102 L N 2.689 123.937 121.223 0.041 0.000 2.282 102 L HA 0.631 4.977 4.340 0.011 0.000 0.288 102 L C -0.802 175.895 176.870 -0.289 0.000 1.033 102 L CA -0.103 54.509 54.840 -0.381 0.000 0.807 102 L CB 1.476 43.154 42.059 -0.636 0.000 1.209 102 L HN 0.421 nan 8.230 nan 0.000 0.423 103 V N 5.348 125.074 119.914 -0.313 0.000 2.459 103 V HA 0.502 4.629 4.120 0.011 0.000 0.295 103 V C -0.405 175.531 176.094 -0.262 0.000 1.029 103 V CA -0.576 61.580 62.300 -0.240 0.000 0.874 103 V CB 1.575 33.313 31.823 -0.141 0.000 0.985 103 V HN 0.818 nan 8.190 nan 0.000 0.438 104 Q N 4.306 123.973 119.800 -0.222 0.000 2.310 104 Q HA 0.345 4.692 4.340 0.011 0.000 0.270 104 Q C -0.344 175.586 176.000 -0.116 0.000 1.025 104 Q CA -0.612 55.063 55.803 -0.214 0.000 0.772 104 Q CB 1.088 29.659 28.738 -0.280 0.000 1.253 104 Q HN 0.786 nan 8.270 nan 0.000 0.450 105 N N 2.944 121.601 118.700 -0.071 0.000 2.714 105 N HA -0.313 4.434 4.740 0.011 0.000 0.252 105 N C 0.166 175.675 175.510 -0.002 0.000 1.014 105 N CA 1.243 54.277 53.050 -0.027 0.000 0.735 105 N CB -1.290 37.176 38.487 -0.036 0.000 0.924 105 N HN 0.988 nan 8.380 nan 0.000 0.540 106 A N -3.517 119.319 122.820 0.026 0.000 3.201 106 A HA -0.249 4.078 4.320 0.011 0.000 0.260 106 A C 0.246 177.903 177.584 0.123 0.000 1.222 106 A CA 1.232 53.324 52.037 0.091 0.000 1.124 106 A CB -1.614 17.428 19.000 0.070 0.000 1.155 106 A HN 0.476 nan 8.150 nan 0.000 0.924 107 V N 0.912 120.832 119.914 0.009 0.000 2.495 107 V HA 0.563 4.690 4.120 0.011 0.000 0.298 107 V C -2.465 173.514 176.094 -0.192 0.000 1.031 107 V CA -1.659 60.602 62.300 -0.064 0.000 0.871 107 V CB 1.879 33.655 31.823 -0.080 0.000 0.988 107 V HN 0.263 nan 8.190 nan 0.000 0.432 108 P HA 0.241 nan 4.420 nan 0.000 0.276 108 P C -0.382 176.789 177.300 -0.215 0.000 1.264 108 P CA 0.137 63.014 63.100 -0.372 0.000 0.769 108 P CB 0.974 32.340 31.700 -0.556 0.000 0.840 112 V N 1.694 121.740 119.914 0.221 0.000 2.686 112 V HA 0.618 4.745 4.120 0.011 0.000 0.306 112 V C -0.404 175.829 176.094 0.231 0.000 1.065 112 V CA -0.595 61.853 62.300 0.247 0.000 0.894 112 V CB 1.771 33.701 31.823 0.178 0.000 1.004 112 V HN 0.713 nan 8.190 nan 0.000 0.424 113 I N 4.670 125.415 120.570 0.291 0.000 2.436 113 I HA 0.465 4.641 4.170 0.011 0.000 0.289 113 I C -1.512 174.841 176.117 0.393 0.000 1.010 113 I CA -0.767 60.707 61.300 0.290 0.000 1.098 113 I CB 1.996 40.132 38.000 0.226 0.000 1.266 113 I HN 0.598 nan 8.210 nan 0.000 0.434 114 Y N 6.588 126.983 120.300 0.159 0.000 2.364 114 Y HA 0.556 5.113 4.550 0.011 0.000 0.340 114 Y C -0.743 175.209 175.900 0.088 0.000 0.975 114 Y CA -1.100 57.069 58.100 0.115 0.000 1.089 114 Y CB 1.709 40.212 38.460 0.071 0.000 1.192 114 Y HN 0.204 nan 8.280 nan 0.000 0.454 115 V N 9.959 129.620 119.914 -0.421 0.000 2.259 115 V HA 0.229 4.356 4.120 0.011 0.000 0.267 115 V C -2.011 173.598 176.094 -0.809 0.000 1.051 115 V CA -1.451 60.575 62.300 -0.457 0.000 0.830 115 V CB 0.907 32.591 31.823 -0.232 0.000 1.080 115 V HN 0.718 nan 8.190 nan 0.000 0.467 116 P HA -0.111 nan 4.420 nan 0.000 0.215 116 P C 1.807 178.877 177.300 -0.382 0.000 1.153 116 P CA 1.045 63.778 63.100 -0.611 0.000 0.853 116 P CB 0.313 31.949 31.700 -0.107 0.000 0.788 117 V N 0.208 119.849 119.914 -0.456 0.000 2.407 117 V HA -0.228 3.899 4.120 0.011 0.000 0.248 117 V C 1.977 177.949 176.094 -0.203 0.000 1.055 117 V CA 1.844 63.968 62.300 -0.294 0.000 1.049 117 V CB -1.024 30.563 31.823 -0.394 0.000 0.662 117 V HN 0.206 nan 8.190 nan 0.000 0.455 118 K N -0.409 119.838 120.400 -0.255 0.000 2.393 118 K HA 0.089 4.416 4.320 0.011 0.000 0.193 118 K C 0.304 176.824 176.600 -0.133 0.000 1.026 118 K CA -0.097 56.090 56.287 -0.167 0.000 1.064 118 K CB 0.207 32.612 32.500 -0.160 0.000 0.833 118 K HN 0.278 nan 8.250 nan 0.000 0.521 119 K N 1.386 121.676 120.400 -0.182 0.000 3.071 119 K HA -0.186 4.141 4.320 0.011 0.000 0.265 119 K C -0.712 175.906 176.600 0.030 0.000 1.060 119 K CA 1.170 57.443 56.287 -0.025 0.000 0.767 119 K CB -2.344 30.181 32.500 0.042 0.000 1.241 119 K HN 0.659 nan 8.250 nan 0.000 0.486 120 E N 0.294 120.437 120.200 -0.094 0.000 2.171 120 E HA 0.571 4.928 4.350 0.011 0.000 0.271 120 E C -0.784 175.823 176.600 0.011 0.000 0.916 120 E CA -1.193 55.154 56.400 -0.088 0.000 0.774 120 E CB 1.613 31.202 29.700 -0.185 0.000 1.128 120 E HN 0.131 nan 8.360 nan 0.000 0.403 121 L N 3.947 125.176 121.223 0.010 0.000 2.356 121 L HA 0.478 4.825 4.340 0.011 0.000 0.277 121 L C -1.954 174.907 176.870 -0.015 0.000 0.996 121 L CA -0.599 54.353 54.840 0.188 0.000 0.822 121 L CB 1.080 43.273 42.059 0.223 0.000 1.256 121 L HN 0.579 nan 8.230 nan 0.000 0.413 122 Y N 5.607 126.058 120.300 0.252 0.000 2.393 122 Y HA 0.708 5.265 4.550 0.011 0.000 0.341 122 Y C -0.444 175.631 175.900 0.293 0.000 0.988 122 Y CA -0.570 57.635 58.100 0.176 0.000 1.078 122 Y CB 1.673 40.187 38.460 0.091 0.000 1.203 122 Y HN 0.555 nan 8.280 nan 0.000 0.453 123 F N -0.019 120.083 119.950 0.252 0.000 2.668 123 F HA 0.997 5.531 4.527 0.011 0.000 0.309 123 F C -1.385 174.540 175.800 0.208 0.000 1.117 123 F CA -1.577 56.538 58.000 0.191 0.000 0.951 123 F CB 1.326 40.403 39.000 0.128 0.000 1.323 123 F HN 0.580 nan 8.300 nan 0.000 0.451 124 A N 1.439 124.448 122.820 0.315 0.000 2.589 124 A HA 0.778 5.104 4.320 0.011 0.000 0.296 124 A C -2.269 175.430 177.584 0.192 0.000 1.062 124 A CA -0.825 51.324 52.037 0.186 0.000 0.686 124 A CB 1.732 20.775 19.000 0.072 0.000 1.282 124 A HN 1.120 nan 8.150 nan 0.000 0.404 125 V N 1.668 121.675 119.914 0.156 0.000 2.577 125 V HA 0.352 4.479 4.120 0.011 0.000 0.303 125 V C 0.185 176.368 176.094 0.148 0.000 1.042 125 V CA -0.590 61.761 62.300 0.085 0.000 0.872 125 V CB 1.664 33.428 31.823 -0.097 0.000 0.998 125 V HN 1.015 nan 8.190 nan 0.000 0.423 126 E N 2.918 123.243 120.200 0.207 0.000 2.465 126 E HA 0.298 4.654 4.350 0.011 0.000 0.260 126 E C 1.272 177.980 176.600 0.180 0.000 0.980 126 E CA 1.255 57.751 56.400 0.159 0.000 0.927 126 E CB 0.442 30.217 29.700 0.125 0.000 0.934 126 E HN 1.121 nan 8.360 nan 0.000 0.459 127 G N 3.198 112.067 108.800 0.114 0.000 2.217 127 G HA2 -0.286 3.681 3.960 0.011 0.000 0.246 127 G HA3 -0.286 3.681 3.960 0.011 0.000 0.246 127 G C 0.896 175.861 174.900 0.108 0.000 0.990 127 G CA 0.563 45.726 45.100 0.106 0.000 0.627 127 G HN 0.610 nan 8.290 nan 0.000 0.522 128 T N -0.776 113.852 114.554 0.124 0.000 3.151 128 T HA 0.582 4.939 4.350 0.011 0.000 0.239 128 T C 1.116 175.914 174.700 0.163 0.000 0.979 128 T CA 1.683 63.873 62.100 0.150 0.000 1.194 128 T CB 0.815 69.781 68.868 0.165 0.000 0.982 128 T HN 1.944 nan 8.240 nan 0.000 0.428 129 G N 0.348 109.225 108.800 0.128 0.000 2.356 129 G HA2 0.497 4.464 3.960 0.011 0.000 0.300 129 G HA3 0.497 4.464 3.960 0.011 0.000 0.300 129 G C -1.975 172.786 174.900 -0.231 0.000 1.331 129 G CA -0.355 44.683 45.100 -0.104 0.000 0.905 129 G HN 0.516 nan 8.290 nan 0.000 0.587 130 A N -0.543 121.941 122.820 -0.560 0.000 2.342 130 A HA 0.934 5.261 4.320 0.011 0.000 0.323 130 A C -1.433 175.608 177.584 -0.904 0.000 1.125 130 A CA -0.561 51.190 52.037 -0.477 0.000 0.785 130 A CB 1.083 19.946 19.000 -0.228 0.000 1.221 130 A HN 1.172 nan 8.150 nan 0.000 0.463 131 Y N 0.488 120.513 120.300 -0.457 0.000 2.524 131 Y HA 0.610 5.166 4.550 0.011 0.000 0.347 131 Y C 0.209 175.861 175.900 -0.414 0.000 1.005 131 Y CA -0.602 57.166 58.100 -0.554 0.000 1.025 131 Y CB 2.431 40.260 38.460 -1.052 0.000 1.275 131 Y HN 0.809 nan 8.280 nan 0.000 0.460 135 G N 1.212 110.019 108.800 0.013 0.000 2.160 135 G HA2 -0.221 3.746 3.960 0.011 0.000 0.244 135 G HA3 -0.221 3.746 3.960 0.011 0.000 0.244 135 G C -0.218 174.706 174.900 0.041 0.000 1.022 135 G CA 0.360 45.474 45.100 0.023 0.000 0.741 135 G HN 0.868 nan 8.290 nan 0.000 0.508 136 I N 0.085 120.698 120.570 0.073 0.000 2.354 136 I HA 0.566 4.742 4.170 0.011 0.000 0.292 136 I C 1.098 177.283 176.117 0.114 0.000 0.989 136 I CA -0.955 60.380 61.300 0.058 0.000 1.188 136 I CB 1.481 39.492 38.000 0.018 0.000 1.342 136 I HN -0.111 nan 8.210 nan 0.000 0.457 137 V N 6.329 126.278 119.914 0.057 0.000 2.911 137 V HA 0.490 4.617 4.120 0.011 0.000 0.237 137 V C 0.861 176.940 176.094 -0.024 0.000 1.156 137 V CA 0.668 63.019 62.300 0.085 0.000 1.180 137 V CB 0.389 32.258 31.823 0.076 0.000 0.932 137 V HN 0.841 nan 8.190 nan 0.000 0.483 138 G N -0.814 107.957 108.800 -0.048 0.000 2.749 138 G HA2 0.630 4.596 3.960 0.011 0.000 0.300 138 G HA3 0.630 4.596 3.960 0.011 0.000 0.300 138 G C -1.719 173.130 174.900 -0.086 0.000 1.352 138 G CA -0.753 44.294 45.100 -0.087 0.000 0.789 138 G HN 0.087 nan 8.290 nan 0.000 0.509 139 L N 1.021 122.190 121.223 -0.091 0.000 2.357 139 L HA 0.398 4.745 4.340 0.011 0.000 0.273 139 L C 0.375 177.208 176.870 -0.062 0.000 1.080 139 L CA -1.065 53.723 54.840 -0.087 0.000 0.803 139 L CB 1.243 43.240 42.059 -0.102 0.000 1.174 139 L HN 0.417 nan 8.230 nan 0.000 0.443 140 E N 0.757 120.924 120.200 -0.055 0.000 2.461 140 E HA -0.131 4.226 4.350 0.011 0.000 0.263 140 E C 0.023 176.598 176.600 -0.042 0.000 1.143 140 E CA 0.171 56.545 56.400 -0.042 0.000 0.994 140 E CB 0.490 30.167 29.700 -0.039 0.000 0.973 140 E HN 0.495 nan 8.360 nan 0.000 0.457 141 D N 0.058 120.438 120.400 -0.034 0.000 2.347 141 D HA -0.027 4.620 4.640 0.011 0.000 0.213 141 D C -0.273 176.008 176.300 -0.033 0.000 0.985 141 D CA 0.690 54.670 54.000 -0.032 0.000 0.879 141 D CB 0.443 41.228 40.800 -0.025 0.000 0.919 141 D HN 0.348 nan 8.370 nan 0.000 0.526 142 E N -2.624 117.557 120.200 -0.033 0.000 2.363 142 E HA 0.454 4.811 4.350 0.011 0.000 0.281 142 E C 0.145 176.725 176.600 -0.034 0.000 0.953 142 E CA 0.014 56.395 56.400 -0.031 0.000 0.778 142 E CB 1.356 31.041 29.700 -0.025 0.000 1.220 142 E HN -0.048 nan 8.360 nan 0.000 0.431 143 G N 1.482 110.261 108.800 -0.034 0.000 2.199 143 G HA2 -0.256 3.711 3.960 0.011 0.000 0.254 143 G HA3 -0.256 3.711 3.960 0.011 0.000 0.254 143 G C 0.115 174.988 174.900 -0.044 0.000 0.982 143 G CA 0.160 45.239 45.100 -0.035 0.000 0.632 143 G HN 0.469 nan 8.290 nan 0.000 0.529 144 V N 2.472 122.355 119.914 -0.053 0.000 2.521 144 V HA 0.577 4.704 4.120 0.011 0.000 0.286 144 V C 0.941 176.990 176.094 -0.075 0.000 1.034 144 V CA 0.954 63.213 62.300 -0.069 0.000 1.045 144 V CB 0.987 32.762 31.823 -0.080 0.000 0.974 144 V HN 0.931 nan 8.190 nan 0.000 0.480 145 T N 2.092 116.596 114.554 -0.083 0.000 2.883 145 T HA 0.463 4.820 4.350 0.011 0.000 0.296 145 T C 0.456 175.085 174.700 -0.118 0.000 1.117 145 T CA -0.699 61.349 62.100 -0.087 0.000 1.006 145 T CB 1.557 70.386 68.868 -0.065 0.000 1.191 145 T HN 0.231 nan 8.240 nan 0.000 0.508 146 L N 1.055 122.203 121.223 -0.125 0.000 2.042 146 L HA -0.033 4.314 4.340 0.011 0.000 0.210 146 L C 2.606 179.399 176.870 -0.129 0.000 1.076 146 L CA 2.004 56.747 54.840 -0.162 0.000 0.749 146 L CB -1.008 40.967 42.059 -0.140 0.000 0.893 146 L HN 0.820 nan 8.230 nan 0.000 0.432 147 Q N -0.416 119.330 119.800 -0.091 0.000 2.084 147 Q HA -0.170 4.177 4.340 0.011 0.000 0.202 147 Q C 1.291 177.246 176.000 -0.076 0.000 0.978 147 Q CA 1.321 57.080 55.803 -0.074 0.000 0.844 147 Q CB -0.364 28.344 28.738 -0.051 0.000 0.898 147 Q HN 0.680 nan 8.270 nan 0.000 0.426 151 E N 1.986 122.130 120.200 -0.093 0.000 2.150 151 E HA -0.153 4.204 4.350 0.011 0.000 0.193 151 E C 1.386 177.980 176.600 -0.009 0.000 0.985 151 E CA 1.292 57.669 56.400 -0.038 0.000 0.814 151 E CB -0.012 29.672 29.700 -0.028 0.000 0.752 151 E HN 0.325 nan 8.360 nan 0.000 0.466 152 K N 0.139 120.535 120.400 -0.006 0.000 2.444 152 K HA 0.143 4.470 4.320 0.011 0.000 0.193 152 K C 0.532 177.156 176.600 0.040 0.000 1.024 152 K CA -0.020 56.275 56.287 0.013 0.000 1.077 152 K CB 0.616 33.118 32.500 0.003 0.000 0.833 152 K HN -0.138 nan 8.250 nan 0.000 0.517 153 S N 0.690 116.427 115.700 0.061 0.000 2.745 153 S HA 0.328 4.805 4.470 0.011 0.000 0.292 153 S C -0.466 174.210 174.600 0.126 0.000 1.133 153 S CA -0.896 57.367 58.200 0.105 0.000 0.998 153 S CB 1.074 64.372 63.200 0.164 0.000 1.087 153 S HN 0.012 nan 8.310 nan 0.000 0.551 154 E N 1.675 121.943 120.200 0.113 0.000 2.134 154 E HA 0.292 4.648 4.350 0.011 0.000 0.278 154 E C -0.041 176.601 176.600 0.069 0.000 0.959 154 E CA -0.387 56.064 56.400 0.085 0.000 0.783 154 E CB 1.434 31.150 29.700 0.027 0.000 1.095 154 E HN 0.410 nan 8.360 nan 0.000 0.399 158 L N 1.038 122.244 121.223 -0.028 0.000 2.305 158 L HA 0.639 4.986 4.340 0.011 0.000 0.281 158 L C 0.933 177.793 176.870 -0.017 0.000 1.085 158 L CA -0.823 54.006 54.840 -0.019 0.000 0.813 158 L CB 1.176 43.231 42.059 -0.007 0.000 1.157 158 L HN 0.620 nan 8.230 nan 0.000 0.436 159 A N 2.946 125.758 122.820 -0.013 0.000 2.444 159 A HA 0.225 4.552 4.320 0.011 0.000 0.287 159 A C -0.236 177.343 177.584 -0.008 0.000 1.195 159 A CA 0.084 52.114 52.037 -0.010 0.000 0.858 159 A CB -0.245 18.751 19.000 -0.006 0.000 1.117 159 A HN 0.730 nan 8.150 nan 0.000 0.521 160 D N 2.277 122.670 120.400 -0.011 0.000 2.319 160 D HA 0.409 5.056 4.640 0.011 0.000 0.237 160 D C -0.135 176.159 176.300 -0.010 0.000 1.353 160 D CA -0.020 53.976 54.000 -0.007 0.000 0.992 160 D CB 1.315 42.113 40.800 -0.003 0.000 1.368 160 D HN 0.697 nan 8.370 nan 0.000 0.564 161 A N 3.398 126.216 122.820 -0.003 0.000 2.531 161 A HA 0.473 4.800 4.320 0.011 0.000 0.236 161 A C 0.512 178.101 177.584 0.008 0.000 1.062 161 A CA 0.239 52.276 52.037 -0.001 0.000 0.760 161 A CB 0.317 19.322 19.000 0.008 0.000 0.995 161 A HN 0.650 nan 8.150 nan 0.000 0.501 162 R N 0.806 121.307 120.500 0.002 0.000 2.739 162 R HA 0.571 4.918 4.340 0.011 0.000 0.271 162 R C -1.149 175.175 176.300 0.041 0.000 1.010 162 R CA -0.349 55.769 56.100 0.031 0.000 0.897 162 R CB 1.221 31.503 30.300 -0.029 0.000 1.236 162 R HN 0.485 nan 8.270 nan 0.000 0.466 163 D N 0.022 120.490 120.400 0.112 0.000 2.402 163 D HA 0.032 4.679 4.640 0.011 0.000 0.216 163 D C -0.152 176.249 176.300 0.168 0.000 1.128 163 D CA 0.003 54.069 54.000 0.109 0.000 0.833 163 D CB -0.004 40.855 40.800 0.098 0.000 0.971 163 D HN 0.640 nan 8.370 nan 0.000 0.503 164 H N -1.628 117.473 119.070 0.052 0.000 2.731 164 H HA 0.482 5.045 4.556 0.011 0.000 0.368 164 H C -1.509 173.868 175.328 0.082 0.000 1.168 164 H CA -1.206 54.890 56.048 0.079 0.000 1.181 164 H CB 1.129 30.925 29.762 0.057 0.000 1.743 164 H HN -0.105 nan 8.280 nan 0.000 0.547 165 F N 2.141 122.062 119.950 -0.049 0.000 2.404 165 F HA 0.481 5.015 4.527 0.011 0.000 0.345 165 F C -0.715 174.986 175.800 -0.164 0.000 1.110 165 F CA -0.643 57.244 58.000 -0.189 0.000 1.130 165 F CB 0.422 39.240 39.000 -0.304 0.000 1.129 165 F HN 0.445 nan 8.300 nan 0.000 0.500 166 I N 5.812 125.905 120.570 -0.795 0.000 2.436 166 I HA 0.568 4.745 4.170 0.011 0.000 0.289 166 I C -0.571 175.197 176.117 -0.580 0.000 1.010 166 I CA -0.822 60.194 61.300 -0.474 0.000 1.098 166 I CB 1.708 39.501 38.000 -0.346 0.000 1.266 166 I HN 0.723 nan 8.210 nan 0.000 0.434 167 A N 5.995 128.672 122.820 -0.238 0.000 2.337 167 A HA 0.886 5.213 4.320 0.011 0.000 0.331 167 A C -0.768 176.786 177.584 -0.050 0.000 1.137 167 A CA -0.553 51.420 52.037 -0.108 0.000 0.807 167 A CB 1.562 20.604 19.000 0.070 0.000 1.250 167 A HN 0.424 nan 8.150 nan 0.000 0.468 168 V N 0.454 120.363 119.914 -0.007 0.000 2.581 168 V HA 0.796 4.923 4.120 0.011 0.000 0.303 168 V C 0.410 176.520 176.094 0.026 0.000 1.041 168 V CA -0.031 62.250 62.300 -0.032 0.000 0.907 168 V CB 1.230 32.985 31.823 -0.113 0.000 0.994 168 V HN 1.367 nan 8.190 nan 0.000 0.442 169 A N 2.422 125.228 122.820 -0.022 0.000 2.527 169 A HA 0.821 5.148 4.320 0.011 0.000 0.293 169 A C -0.152 177.415 177.584 -0.028 0.000 1.117 169 A CA -0.488 51.556 52.037 0.012 0.000 0.723 169 A CB 1.821 20.830 19.000 0.016 0.000 1.313 169 A HN 0.792 nan 8.150 nan 0.000 0.411 170 S N -0.875 114.835 115.700 0.016 0.000 2.580 170 S HA 0.122 4.599 4.470 0.011 0.000 0.266 170 S C 1.063 175.665 174.600 0.004 0.000 1.354 170 S CA -0.096 58.111 58.200 0.011 0.000 1.008 170 S CB 0.248 63.481 63.200 0.055 0.000 0.898 170 S HN 0.596 nan 8.310 nan 0.000 0.555 171 R N 1.280 121.779 120.500 -0.001 0.000 2.276 171 R HA 0.153 4.499 4.340 0.011 0.000 0.196 171 R C 0.619 176.906 176.300 -0.021 0.000 0.961 171 R CA 0.069 56.165 56.100 -0.007 0.000 1.024 171 R CB -0.205 30.092 30.300 -0.006 0.000 0.940 171 R HN 0.373 nan 8.270 nan 0.000 0.480 172 S N 0.044 115.739 115.700 -0.009 0.000 2.686 172 S HA 0.176 4.652 4.470 0.011 0.000 0.270 172 S C -0.079 174.518 174.600 -0.005 0.000 1.194 172 S CA -0.614 57.560 58.200 -0.043 0.000 0.990 172 S CB 0.691 63.900 63.200 0.015 0.000 1.029 172 S HN 0.238 nan 8.310 nan 0.000 0.560 173 H N 0.287 119.379 119.070 0.036 0.000 2.964 173 H HA 0.163 4.726 4.556 0.011 0.000 0.328 173 H C -0.283 175.058 175.328 0.022 0.000 1.030 173 H CA -0.177 55.887 56.048 0.027 0.000 1.445 173 H CB 0.147 29.926 29.762 0.028 0.000 1.449 173 H HN 0.237 nan 8.280 nan 0.000 0.581 174 L N 2.824 124.139 121.223 0.153 0.000 2.375 174 L HA 0.187 4.534 4.340 0.011 0.000 0.271 174 L C 1.015 177.905 176.870 0.034 0.000 1.107 174 L CA -0.824 54.052 54.840 0.060 0.000 0.806 174 L CB 1.101 43.175 42.059 0.026 0.000 1.146 174 L HN 0.713 nan 8.230 nan 0.000 0.447 175 T N -1.620 112.933 114.554 -0.000 0.000 2.860 175 T HA 0.178 4.535 4.350 0.011 0.000 0.299 175 T C -1.811 172.874 174.700 -0.024 0.000 1.045 175 T CA -1.525 60.572 62.100 -0.005 0.000 1.071 175 T CB 1.033 69.893 68.868 -0.014 0.000 0.985 175 T HN 0.410 nan 8.240 nan 0.000 0.537 176 P HA -0.003 nan 4.420 nan 0.000 0.222 176 P C 0.963 178.259 177.300 -0.008 0.000 1.147 176 P CA 0.865 63.963 63.100 -0.003 0.000 0.790 176 P CB 0.110 31.821 31.700 0.017 0.000 0.780 177 E N -0.619 119.566 120.200 -0.025 0.000 2.046 177 E HA -0.089 4.268 4.350 0.011 0.000 0.190 177 E C 2.077 178.600 176.600 -0.127 0.000 0.982 177 E CA 1.542 57.906 56.400 -0.060 0.000 0.800 177 E CB -1.426 28.163 29.700 -0.184 0.000 0.756 177 E HN 0.170 nan 8.360 nan 0.000 0.449 178 T N 1.185 115.595 114.554 -0.240 0.000 2.746 178 T HA -0.130 4.227 4.350 0.011 0.000 0.267 178 T C 1.524 176.100 174.700 -0.206 0.000 1.039 178 T CA 1.246 63.113 62.100 -0.388 0.000 1.142 178 T CB -0.213 68.456 68.868 -0.332 0.000 0.866 178 T HN 0.187 nan 8.240 nan 0.000 0.444 179 E N 0.689 120.826 120.200 -0.105 0.000 2.110 179 E HA -0.111 4.246 4.350 0.011 0.000 0.193 179 E C 2.415 178.993 176.600 -0.037 0.000 0.988 179 E CA 1.281 57.648 56.400 -0.055 0.000 0.804 179 E CB -0.332 29.350 29.700 -0.030 0.000 0.745 179 E HN 0.426 nan 8.360 nan 0.000 0.458 180 T N 0.564 115.108 114.554 -0.016 0.000 2.746 180 T HA -0.183 4.173 4.350 0.011 0.000 0.267 180 T C 1.635 176.349 174.700 0.024 0.000 1.039 180 T CA 1.185 63.296 62.100 0.017 0.000 1.142 180 T CB -0.422 68.480 68.868 0.058 0.000 0.866 180 T HN 0.250 nan 8.240 nan 0.000 0.444 181 Y N 1.433 121.663 120.300 -0.117 0.000 2.145 181 Y HA -0.066 4.491 4.550 0.012 0.000 0.286 181 Y C 2.047 177.871 175.900 -0.126 0.000 1.145 181 Y CA 0.952 58.967 58.100 -0.141 0.000 1.148 181 Y CB -0.420 37.788 38.460 -0.420 0.000 0.981 181 Y HN 0.165 nan 8.280 nan 0.000 0.507 182 I N -0.164 120.364 120.570 -0.069 0.000 2.226 182 I HA -0.352 3.825 4.170 0.011 0.000 0.245 182 I C 2.646 178.712 176.117 -0.085 0.000 1.100 182 I CA 1.187 62.444 61.300 -0.072 0.000 1.374 182 I CB -0.759 37.225 38.000 -0.027 0.000 1.057 182 I HN 0.323 nan 8.210 nan 0.000 0.413 183 A N 0.541 123.319 122.820 -0.070 0.000 1.908 183 A HA -0.264 4.063 4.320 0.011 0.000 0.218 183 A C 1.969 179.499 177.584 -0.090 0.000 1.181 183 A CA 2.205 54.207 52.037 -0.058 0.000 0.627 183 A CB -0.602 18.376 19.000 -0.037 0.000 0.818 183 A HN 0.349 nan 8.150 nan 0.000 0.445 184 D N -0.046 120.269 120.400 -0.142 0.000 2.117 184 D HA -0.098 4.549 4.640 0.011 0.000 0.197 184 D C 1.971 178.141 176.300 -0.216 0.000 0.987 184 D CA 0.980 54.872 54.000 -0.180 0.000 0.829 184 D CB -0.361 40.309 40.800 -0.216 0.000 0.961 184 D HN 0.454 nan 8.370 nan 0.000 0.460 185 L N 0.565 121.624 121.223 -0.274 0.000 2.042 185 L HA -0.192 4.155 4.340 0.011 0.000 0.210 185 L C 2.338 179.181 176.870 -0.045 0.000 1.076 185 L CA 1.269 56.016 54.840 -0.155 0.000 0.749 185 L CB -0.263 41.746 42.059 -0.083 0.000 0.893 185 L HN -0.015 nan 8.230 nan 0.000 0.432 186 K N -0.162 120.215 120.400 -0.039 0.000 2.148 186 K HA -0.203 4.124 4.320 0.011 0.000 0.204 186 K C 2.162 178.743 176.600 -0.031 0.000 1.050 186 K CA 1.089 57.376 56.287 -0.001 0.000 0.942 186 K CB -0.054 32.446 32.500 0.001 0.000 0.724 186 K HN 0.178 nan 8.250 nan 0.000 0.446 187 K N 1.515 121.873 120.400 -0.070 0.000 2.103 187 K HA -0.137 4.190 4.320 0.011 0.000 0.204 187 K C 2.084 178.606 176.600 -0.130 0.000 1.052 187 K CA 1.170 57.407 56.287 -0.083 0.000 0.945 187 K CB 0.146 32.596 32.500 -0.083 0.000 0.722 187 K HN -0.050 nan 8.250 nan 0.000 0.443 188 K N -0.371 119.908 120.400 -0.202 0.000 2.103 188 K HA -0.073 4.254 4.320 0.011 0.000 0.204 188 K C -0.028 176.270 176.600 -0.503 0.000 1.052 188 K CA 0.772 56.841 56.287 -0.364 0.000 0.945 188 K CB 0.159 32.370 32.500 -0.482 0.000 0.722 188 K HN 0.181 nan 8.250 nan 0.000 0.443 189 H N -0.642 118.286 119.070 -0.238 0.000 2.541 189 H HA 0.119 4.682 4.556 0.011 0.000 0.316 189 H C 0.678 175.954 175.328 -0.087 0.000 1.043 189 H CA -0.023 55.891 56.048 -0.223 0.000 1.232 189 H CB 1.918 31.425 29.762 -0.425 0.000 1.406 189 H HN 0.352 nan 8.280 nan 0.000 0.469 190 G N 2.372 111.193 108.800 0.034 0.000 2.422 190 G HA2 -0.229 3.738 3.960 0.011 0.000 0.218 190 G HA3 -0.229 3.738 3.960 0.011 0.000 0.218 190 G C 0.873 175.817 174.900 0.073 0.000 1.140 190 G CA 0.172 45.293 45.100 0.035 0.000 0.775 190 G HN 0.555 nan 8.290 nan 0.000 0.545 191 N N -0.146 118.630 118.700 0.127 0.000 2.761 191 N HA 0.324 5.071 4.740 0.011 0.000 0.317 191 N C -0.816 174.825 175.510 0.219 0.000 1.546 191 N CA -0.442 52.693 53.050 0.142 0.000 1.015 191 N CB 0.796 39.379 38.487 0.159 0.000 1.343 191 N HN 0.047 nan 8.380 nan 0.000 0.504 192 V N 0.864 120.893 119.914 0.192 0.000 2.607 192 V HA 0.319 4.446 4.120 0.011 0.000 0.289 192 V C -0.301 175.910 176.094 0.195 0.000 1.053 192 V CA -0.136 62.313 62.300 0.249 0.000 0.996 192 V CB 1.551 33.500 31.823 0.209 0.000 0.995 192 V HN 0.350 nan 8.190 nan 0.000 0.476 193 E N 5.518 125.858 120.200 0.233 0.000 2.266 193 E HA 0.432 4.789 4.350 0.011 0.000 0.268 193 E C -1.898 174.759 176.600 0.094 0.000 0.879 193 E CA -0.835 55.656 56.400 0.152 0.000 0.762 193 E CB 1.855 31.684 29.700 0.215 0.000 1.199 193 E HN 0.569 nan 8.360 nan 0.000 0.422 194 L N 5.724 126.982 121.223 0.058 0.000 2.317 194 L HA 0.548 4.895 4.340 0.011 0.000 0.281 194 L C 0.145 177.022 176.870 0.012 0.000 1.024 194 L CA -0.653 54.205 54.840 0.029 0.000 0.810 194 L CB 1.140 43.217 42.059 0.029 0.000 1.240 194 L HN 0.628 nan 8.230 nan 0.000 0.427 195 I N 0.269 120.833 120.570 -0.011 0.000 3.108 195 I HA 0.832 5.009 4.170 0.011 0.000 0.312 195 I C -0.341 175.753 176.117 -0.039 0.000 1.095 195 I CA -0.608 60.678 61.300 -0.023 0.000 1.000 195 I CB 2.466 40.447 38.000 -0.032 0.000 1.229 195 I HN 0.591 nan 8.210 nan 0.000 0.454 196 S N 1.713 117.387 115.700 -0.044 0.000 2.546 196 S HA 0.793 5.270 4.470 0.011 0.000 0.274 196 S C -0.822 173.738 174.600 -0.067 0.000 1.121 196 S CA -0.612 57.554 58.200 -0.056 0.000 0.887 196 S CB 1.672 64.853 63.200 -0.032 0.000 1.094 196 S HN 0.965 nan 8.310 nan 0.000 0.474 197 S N 0.376 116.021 115.700 -0.091 0.000 2.550 197 S HA 0.764 5.240 4.470 0.011 0.000 0.270 197 S C 0.023 174.574 174.600 -0.082 0.000 1.145 197 S CA -0.274 57.872 58.200 -0.089 0.000 0.852 197 S CB 1.223 64.352 63.200 -0.119 0.000 1.119 197 S HN 1.482 nan 8.310 nan 0.000 0.465 198 G N 1.320 110.088 108.800 -0.052 0.000 2.467 198 G HA2 0.486 4.452 3.960 0.011 0.000 0.257 198 G HA3 0.486 4.452 3.960 0.011 0.000 0.257 198 G C 0.401 175.292 174.900 -0.015 0.000 1.227 198 G CA 0.726 45.817 45.100 -0.015 0.000 0.835 198 G HN 1.657 nan 8.290 nan 0.000 0.556 199 S N 0.068 115.791 115.700 0.039 0.000 3.330 199 S HA -0.324 4.152 4.470 0.011 0.000 0.630 199 S C 2.109 176.734 174.600 0.042 0.000 2.776 199 S CA 2.136 60.384 58.200 0.080 0.000 3.494 199 S CB -1.469 61.794 63.200 0.105 0.000 0.291 199 S HN 2.238 nan 8.310 nan 0.000 1.451 200 S N 0.864 116.602 115.700 0.062 0.000 2.607 200 S HA 0.176 4.653 4.470 0.011 0.000 0.224 200 S C 1.792 176.347 174.600 -0.075 0.000 0.969 200 S CA 0.953 59.177 58.200 0.041 0.000 0.927 200 S CB -0.710 62.538 63.200 0.079 0.000 0.772 200 S HN 0.588 nan 8.310 nan 0.000 0.533 201 I N 1.552 122.058 120.570 -0.106 0.000 2.423 201 I HA -0.214 3.963 4.170 0.011 0.000 0.254 201 I C 2.472 178.449 176.117 -0.233 0.000 1.151 201 I CA 1.193 62.385 61.300 -0.180 0.000 1.421 201 I CB -0.352 37.584 38.000 -0.106 0.000 1.079 201 I HN 0.315 nan 8.210 nan 0.000 0.431 202 K N 0.879 121.105 120.400 -0.290 0.000 2.097 202 K HA -0.136 4.191 4.320 0.011 0.000 0.206 202 K C 2.041 178.436 176.600 -0.343 0.000 1.049 202 K CA 1.351 57.327 56.287 -0.518 0.000 0.933 202 K CB -0.143 31.665 32.500 -1.153 0.000 0.717 202 K HN 0.355 nan 8.250 nan 0.000 0.442 203 I N 0.516 121.015 120.570 -0.118 0.000 2.286 203 I HA -0.286 3.890 4.170 0.011 0.000 0.245 203 I C 2.334 178.400 176.117 -0.085 0.000 1.104 203 I CA 0.738 62.075 61.300 0.063 0.000 1.397 203 I CB -0.378 37.680 38.000 0.097 0.000 1.072 203 I HN 0.201 nan 8.210 nan 0.000 0.417 204 C N 0.827 119.986 119.300 -0.236 0.000 2.411 204 C HA -0.135 4.332 4.460 0.011 0.000 0.279 204 C C 2.744 177.586 174.990 -0.246 0.000 1.288 204 C CA 0.604 59.377 59.018 -0.408 0.000 1.764 204 C CB -1.092 26.049 27.740 -0.998 0.000 1.974 204 C HN 0.465 nan 8.230 nan 0.000 0.498 205 L N 0.296 121.408 121.223 -0.185 0.000 2.083 205 L HA -0.121 4.226 4.340 0.011 0.000 0.209 205 L C 2.554 179.373 176.870 -0.085 0.000 1.083 205 L CA 1.168 55.940 54.840 -0.115 0.000 0.752 205 L CB -0.528 41.456 42.059 -0.124 0.000 0.899 205 L HN 0.219 nan 8.230 nan 0.000 0.433 206 V N -0.187 119.687 119.914 -0.066 0.000 2.358 206 V HA -0.237 3.890 4.120 0.011 0.000 0.246 206 V C 2.725 178.796 176.094 -0.038 0.000 1.047 206 V CA 1.663 63.942 62.300 -0.036 0.000 1.035 206 V CB -0.937 30.901 31.823 0.024 0.000 0.658 206 V HN 0.465 nan 8.190 nan 0.000 0.452 207 A N -0.364 122.428 122.820 -0.048 0.000 1.972 207 A HA -0.272 4.054 4.320 0.011 0.000 0.219 207 A C 2.247 179.806 177.584 -0.041 0.000 1.169 207 A CA 1.993 54.002 52.037 -0.046 0.000 0.635 207 A CB -0.481 18.481 19.000 -0.062 0.000 0.810 207 A HN 0.619 nan 8.150 nan 0.000 0.446 208 E N -1.507 118.672 120.200 -0.034 0.000 2.358 208 E HA 0.149 4.506 4.350 0.011 0.000 0.195 208 E C 1.181 177.766 176.600 -0.026 0.000 1.010 208 E CA 0.591 56.987 56.400 -0.006 0.000 0.856 208 E CB -0.181 29.539 29.700 0.032 0.000 0.795 208 E HN 0.726 nan 8.360 nan 0.000 0.504 209 G N 1.139 109.913 108.800 -0.043 0.000 2.141 209 G HA2 -0.310 3.656 3.960 0.011 0.000 0.242 209 G HA3 -0.310 3.656 3.960 0.011 0.000 0.242 209 G C 0.799 175.654 174.900 -0.075 0.000 0.982 209 G CA 0.519 45.586 45.100 -0.056 0.000 0.662 209 G HN 0.275 nan 8.290 nan 0.000 0.527 210 K N -0.083 120.273 120.400 -0.072 0.000 2.400 210 K HA 0.519 4.845 4.320 0.011 0.000 0.194 210 K C 1.062 177.584 176.600 -0.129 0.000 1.033 210 K CA 0.957 57.194 56.287 -0.084 0.000 1.021 210 K CB 0.346 32.814 32.500 -0.053 0.000 0.808 210 K HN 0.741 nan 8.250 nan 0.000 0.505 211 A N 0.373 123.106 122.820 -0.146 0.000 2.515 211 A HA 0.265 4.592 4.320 0.011 0.000 0.298 211 A C -0.556 176.889 177.584 -0.232 0.000 1.059 211 A CA -0.775 51.139 52.037 -0.205 0.000 0.698 211 A CB 1.288 20.196 19.000 -0.153 0.000 1.289 211 A HN -0.044 nan 8.150 nan 0.000 0.404 212 D N -0.193 119.967 120.400 -0.399 0.000 2.183 212 D HA 0.102 4.749 4.640 0.011 0.000 0.205 212 D C 0.121 176.299 176.300 -0.205 0.000 0.962 212 D CA 1.609 55.374 54.000 -0.391 0.000 0.849 212 D CB 0.802 41.109 40.800 -0.822 0.000 0.978 212 D HN 0.287 nan 8.370 nan 0.000 0.488 213 V N 0.274 120.070 119.914 -0.197 0.000 2.932 213 V HA 0.314 4.441 4.120 0.011 0.000 0.307 213 V C -2.095 174.066 176.094 0.111 0.000 1.147 213 V CA -0.853 61.465 62.300 0.031 0.000 0.951 213 V CB 2.559 34.483 31.823 0.168 0.000 1.031 213 V HN 0.062 nan 8.190 nan 0.000 0.426 214 Y N 9.224 129.532 120.300 0.014 0.000 2.526 214 Y HA 0.754 5.311 4.550 0.011 0.000 0.328 214 Y C -2.877 173.005 175.900 -0.030 0.000 0.995 214 Y CA -3.189 54.911 58.100 0.000 0.000 1.304 214 Y CB 2.029 40.514 38.460 0.042 0.000 1.096 214 Y HN 0.503 nan 8.280 nan 0.000 0.499 215 P HA 0.407 nan 4.420 nan 0.000 0.294 215 P C -1.075 175.723 177.300 -0.836 0.000 1.294 215 P CA -0.593 62.150 63.100 -0.595 0.000 0.827 215 P CB 1.911 33.211 31.700 -0.667 0.000 0.992 216 R N 3.546 123.432 120.500 -1.023 0.000 2.472 216 R HA 0.409 4.756 4.340 0.011 0.000 0.294 216 R C -1.270 174.722 176.300 -0.513 0.000 1.243 216 R CA -0.414 55.140 56.100 -0.909 0.000 1.023 216 R CB -0.309 29.184 30.300 -1.345 0.000 1.157 216 R HN 0.192 nan 8.270 nan 0.000 0.530 217 F N 2.849 122.308 119.950 -0.819 0.000 2.560 217 F HA 0.673 5.206 4.527 0.011 0.000 0.338 217 F C 0.145 175.433 175.800 -0.854 0.000 1.201 217 F CA -1.231 55.926 58.000 -1.405 0.000 1.291 217 F CB 0.186 38.121 39.000 -1.775 0.000 1.627 217 F HN 0.527 nan 8.300 nan 0.000 0.588 218 A N 1.868 124.596 122.820 -0.154 0.000 2.604 218 A HA 0.760 5.087 4.320 0.011 0.000 0.295 218 A C -2.932 174.764 177.584 0.187 0.000 1.067 218 A CA -1.397 50.682 52.037 0.070 0.000 0.683 218 A CB 1.601 20.606 19.000 0.007 0.000 1.281 218 A HN 0.032 nan 8.150 nan 0.000 0.407 219 P HA 0.387 nan 4.420 nan 0.000 0.271 219 P C -0.109 177.281 177.300 0.150 0.000 1.220 219 P CA 0.465 63.660 63.100 0.158 0.000 0.768 219 P CB 0.941 32.710 31.700 0.116 0.000 0.848 223 W N 2.066 123.489 121.300 0.204 0.000 2.525 223 W HA 0.087 4.752 4.660 0.008 0.000 0.259 223 W C 0.897 177.503 176.519 0.145 0.000 1.253 223 W CA 0.910 58.355 57.345 0.166 0.000 1.262 223 W CB -0.320 29.231 29.460 0.151 0.000 1.122 223 W HN -0.074 nan 8.180 nan 0.000 0.607 224 D N 0.209 120.828 120.400 0.365 0.000 2.348 224 D HA -0.045 4.602 4.640 0.011 0.000 0.211 224 D C 1.945 178.364 176.300 0.198 0.000 0.998 224 D CA 1.858 56.040 54.000 0.303 0.000 0.873 224 D CB -0.069 40.916 40.800 0.308 0.000 0.925 224 D HN 0.405 nan 8.370 nan 0.000 0.524 225 T N -2.703 111.946 114.554 0.157 0.000 2.978 225 T HA 0.335 4.692 4.350 0.011 0.000 0.248 225 T C 2.064 176.834 174.700 0.117 0.000 1.018 225 T CA 0.480 62.623 62.100 0.070 0.000 1.026 225 T CB 0.275 69.074 68.868 -0.115 0.000 1.032 225 T HN -0.031 nan 8.240 nan 0.000 0.485 226 A N 2.168 125.044 122.820 0.094 0.000 1.883 226 A HA 0.274 4.601 4.320 0.011 0.000 0.217 226 A C 2.754 180.282 177.584 -0.094 0.000 1.186 226 A CA 2.094 53.988 52.037 -0.238 0.000 0.624 226 A CB -1.465 17.305 19.000 -0.383 0.000 0.822 226 A HN 0.755 nan 8.150 nan 0.000 0.444 227 A N -0.615 122.224 122.820 0.032 0.000 1.877 227 A HA 0.114 4.441 4.320 0.011 0.000 0.216 227 A C 2.464 180.091 177.584 0.071 0.000 1.186 227 A CA 2.016 54.097 52.037 0.073 0.000 0.620 227 A CB -1.486 17.592 19.000 0.129 0.000 0.822 227 A HN 0.809 nan 8.150 nan 0.000 0.443 228 G N -1.680 107.162 108.800 0.070 0.000 2.432 228 G HA2 -0.278 3.689 3.960 0.011 0.000 0.219 228 G HA3 -0.278 3.689 3.960 0.011 0.000 0.219 228 G C 1.492 176.435 174.900 0.071 0.000 1.135 228 G CA 1.272 46.399 45.100 0.043 0.000 0.767 228 G HN 0.823 nan 8.290 nan 0.000 0.550 229 H N 0.403 119.443 119.070 -0.051 0.000 2.357 229 H HA 0.064 4.627 4.556 0.011 0.000 0.301 229 H C 2.821 178.117 175.328 -0.054 0.000 1.082 229 H CA 0.914 56.926 56.048 -0.060 0.000 1.342 229 H CB 0.116 29.850 29.762 -0.046 0.000 1.389 229 H HN 0.345 nan 8.280 nan 0.000 0.511 230 A N 0.907 123.745 122.820 0.029 0.000 1.902 230 A HA -0.147 4.180 4.320 0.011 0.000 0.217 230 A C 2.420 180.026 177.584 0.037 0.000 1.181 230 A CA 1.548 53.578 52.037 -0.010 0.000 0.623 230 A CB -0.703 18.291 19.000 -0.011 0.000 0.818 230 A HN 0.479 nan 8.150 nan 0.000 0.443 231 I N -0.259 120.340 120.570 0.049 0.000 2.179 231 I HA -0.283 3.894 4.170 0.011 0.000 0.242 231 I C 3.002 179.123 176.117 0.006 0.000 1.088 231 I CA 1.084 62.401 61.300 0.029 0.000 1.357 231 I CB -0.382 37.637 38.000 0.032 0.000 1.051 231 I HN 0.353 nan 8.210 nan 0.000 0.409 232 A N 0.862 123.696 122.820 0.023 0.000 1.883 232 A HA -0.250 4.077 4.320 0.011 0.000 0.217 232 A C 2.400 179.997 177.584 0.022 0.000 1.186 232 A CA 1.820 53.866 52.037 0.016 0.000 0.624 232 A CB -0.684 18.329 19.000 0.021 0.000 0.822 232 A HN 0.313 nan 8.150 nan 0.000 0.444 233 R N -0.718 119.815 120.500 0.055 0.000 2.091 233 R HA -0.110 4.237 4.340 0.011 0.000 0.238 233 R C 2.354 178.660 176.300 0.009 0.000 1.136 233 R CA 1.321 57.443 56.100 0.037 0.000 0.959 233 R CB -0.457 29.866 30.300 0.039 0.000 0.856 233 R HN 0.518 nan 8.270 nan 0.000 0.437 234 A N 0.546 123.365 122.820 -0.001 0.000 2.119 234 A HA 0.049 4.376 4.320 0.011 0.000 0.217 234 A C 1.954 179.500 177.584 -0.063 0.000 1.153 234 A CA 1.310 53.332 52.037 -0.024 0.000 0.692 234 A CB -0.157 18.829 19.000 -0.023 0.000 0.799 234 A HN 0.374 nan 8.150 nan 0.000 0.458 235 A N -1.216 121.570 122.820 -0.057 0.000 2.275 235 A HA 0.498 4.825 4.320 0.011 0.000 0.212 235 A C 1.312 178.875 177.584 -0.034 0.000 1.201 235 A CA 0.989 52.986 52.037 -0.067 0.000 0.843 235 A CB -0.989 17.972 19.000 -0.065 0.000 0.873 235 A HN 2.005 nan 8.150 nan 0.000 0.492 239 V N 4.224 123.792 119.914 -0.577 0.000 2.275 239 V HA 0.420 4.547 4.120 0.011 0.000 0.272 239 V C -0.780 175.035 176.094 -0.464 0.000 1.028 239 V CA -0.583 61.373 62.300 -0.574 0.000 0.810 239 V CB -0.132 31.090 31.823 -1.001 0.000 1.043 239 V HN 0.534 nan 8.190 nan 0.000 0.453 240 Y N 1.809 122.093 120.300 -0.026 0.000 2.301 240 Y HA 0.340 4.897 4.550 0.011 0.000 0.325 240 Y C 1.102 177.038 175.900 0.060 0.000 1.203 240 Y CA -0.493 57.624 58.100 0.028 0.000 1.255 240 Y CB 0.748 39.238 38.460 0.050 0.000 1.232 240 Y HN 0.532 nan 8.280 nan 0.000 0.501 241 Q N 1.951 121.871 119.800 0.200 0.000 2.255 241 Q HA 0.296 4.643 4.340 0.011 0.000 0.280 241 Q C -0.155 175.919 176.000 0.123 0.000 1.068 241 Q CA -0.370 55.512 55.803 0.131 0.000 0.911 241 Q CB 0.538 29.310 28.738 0.056 0.000 1.157 241 Q HN 0.743 nan 8.270 nan 0.000 0.380 242 A N 2.486 125.362 122.820 0.093 0.000 2.524 242 A HA 0.390 4.717 4.320 0.011 0.000 0.250 242 A C 1.291 178.850 177.584 -0.042 0.000 1.078 242 A CA 0.654 52.695 52.037 0.006 0.000 0.761 242 A CB -0.373 18.514 19.000 -0.189 0.000 1.012 242 A HN 1.038 nan 8.150 nan 0.000 0.500 243 G N 1.929 110.718 108.800 -0.019 0.000 2.175 243 G HA2 -0.203 3.763 3.960 0.011 0.000 0.244 243 G HA3 -0.203 3.763 3.960 0.011 0.000 0.244 243 G C 0.236 175.123 174.900 -0.022 0.000 0.982 243 G CA 0.742 45.828 45.100 -0.023 0.000 0.641 243 G HN 0.848 nan 8.290 nan 0.000 0.527 244 K N -0.627 119.770 120.400 -0.004 0.000 2.352 244 K HA 0.582 4.909 4.320 0.011 0.000 0.240 244 K C 0.267 176.876 176.600 0.015 0.000 1.017 244 K CA -0.900 55.391 56.287 0.007 0.000 0.851 244 K CB 1.223 33.736 32.500 0.021 0.000 1.261 244 K HN -0.055 nan 8.250 nan 0.000 0.451 245 E N 0.834 121.051 120.200 0.029 0.000 2.472 245 E HA -0.010 4.347 4.350 0.011 0.000 0.196 245 E C -0.325 176.420 176.600 0.242 0.000 1.033 245 E CA 0.322 56.753 56.400 0.052 0.000 0.886 245 E CB 0.422 30.134 29.700 0.020 0.000 0.944 245 E HN 0.485 nan 8.360 nan 0.000 0.492 246 E N 2.153 122.467 120.200 0.190 0.000 2.283 246 E HA 0.158 4.515 4.350 0.011 0.000 0.278 246 E C -2.410 174.308 176.600 0.196 0.000 1.027 246 E CA -2.474 54.026 56.400 0.167 0.000 0.843 246 E CB 1.067 30.815 29.700 0.080 0.000 1.062 246 E HN -0.179 nan 8.360 nan 0.000 0.401 247 P HA -0.011 nan 4.420 nan 0.000 0.272 247 P C -0.474 176.875 177.300 0.082 0.000 1.240 247 P CA -0.089 63.049 63.100 0.064 0.000 0.791 247 P CB 0.432 32.205 31.700 0.121 0.000 0.978 248 L N 1.579 122.841 121.223 0.066 0.000 2.543 248 L HA 0.001 4.348 4.340 0.011 0.000 0.285 248 L C 1.206 178.006 176.870 -0.117 0.000 1.236 248 L CA 0.498 55.298 54.840 -0.066 0.000 0.871 248 L CB -0.084 41.880 42.059 -0.159 0.000 1.121 248 L HN 0.308 nan 8.230 nan 0.000 0.501 249 R N 2.579 122.882 120.500 -0.328 0.000 2.787 249 R HA 0.587 4.933 4.340 0.011 0.000 0.271 249 R C -1.123 174.836 176.300 -0.568 0.000 0.993 249 R CA -0.891 55.053 56.100 -0.259 0.000 0.993 249 R CB 1.487 31.724 30.300 -0.105 0.000 1.155 249 R HN 0.313 nan 8.270 nan 0.000 0.486 250 Y N -0.301 119.994 120.300 -0.007 0.000 2.633 250 Y HA 0.193 4.749 4.550 0.010 0.000 0.339 250 Y C 0.822 176.738 175.900 0.026 0.000 1.045 250 Y CA -1.051 57.050 58.100 0.002 0.000 1.098 250 Y CB 1.073 39.534 38.460 0.001 0.000 1.296 250 Y HN 0.670 nan 8.280 nan 0.000 0.494 251 N N 0.392 119.223 118.700 0.218 0.000 2.735 251 N HA -0.220 4.527 4.740 0.011 0.000 0.248 251 N C -1.081 174.523 175.510 0.157 0.000 1.083 251 N CA 0.418 53.580 53.050 0.186 0.000 0.703 251 N CB -0.646 37.957 38.487 0.194 0.000 1.005 251 N HN 0.654 nan 8.380 nan 0.000 0.550 252 K N -0.016 120.407 120.400 0.039 0.000 2.120 252 K HA 0.065 4.392 4.320 0.011 0.000 0.245 252 K C 1.289 177.740 176.600 -0.248 0.000 1.024 252 K CA -0.238 56.007 56.287 -0.071 0.000 0.906 252 K CB 0.561 32.976 32.500 -0.142 0.000 1.051 252 K HN 0.271 nan 8.250 nan 0.000 0.491 253 E N 0.779 120.613 120.200 -0.610 0.000 2.085 253 E HA -0.206 4.151 4.350 0.011 0.000 0.194 253 E C -0.045 176.247 176.600 -0.514 0.000 0.994 253 E CA 1.290 57.009 56.400 -1.135 0.000 0.801 253 E CB 0.236 29.335 29.700 -1.002 0.000 0.743 253 E HN 0.391 nan 8.360 nan 0.000 0.453 254 D N -0.299 119.907 120.400 -0.322 0.000 2.280 254 D HA 0.084 4.731 4.640 0.011 0.000 0.236 254 D C 0.647 176.833 176.300 -0.189 0.000 1.082 254 D CA -0.224 53.650 54.000 -0.211 0.000 0.834 254 D CB 1.342 42.038 40.800 -0.173 0.000 1.100 254 D HN 0.150 nan 8.370 nan 0.000 0.486 255 L N 3.296 124.410 121.223 -0.182 0.000 2.610 255 L HA 0.085 4.432 4.340 0.011 0.000 0.232 255 L C 1.030 177.730 176.870 -0.284 0.000 1.149 255 L CA 0.151 54.842 54.840 -0.247 0.000 0.872 255 L CB -0.190 41.664 42.059 -0.341 0.000 0.992 255 L HN 0.279 nan 8.230 nan 0.000 0.447 256 L N 0.758 121.863 121.223 -0.196 0.000 2.490 256 L HA -0.023 4.324 4.340 0.011 0.000 0.274 256 L C 0.354 177.143 176.870 -0.134 0.000 1.201 256 L CA 0.250 55.004 54.840 -0.143 0.000 0.869 256 L CB 0.225 42.230 42.059 -0.089 0.000 1.123 256 L HN 0.227 nan 8.230 nan 0.000 0.484 257 N N 4.351 122.998 118.700 -0.087 0.000 2.530 257 N HA 0.267 5.013 4.740 0.011 0.000 0.277 257 N C -2.231 173.286 175.510 0.011 0.000 1.168 257 N CA -1.087 51.934 53.050 -0.048 0.000 0.979 257 N CB 0.579 39.094 38.487 0.047 0.000 1.141 257 N HN 0.431 nan 8.380 nan 0.000 0.459 258 P HA 0.058 nan 4.420 nan 0.000 0.277 258 P C -0.470 176.944 177.300 0.189 0.000 1.276 258 P CA -0.368 62.727 63.100 -0.008 0.000 0.788 258 P CB 0.410 32.056 31.700 -0.089 0.000 1.114 259 W N 0.427 121.674 121.300 -0.088 0.000 2.293 259 W HA 0.113 4.780 4.660 0.011 0.000 0.342 259 W C 0.539 177.034 176.519 -0.041 0.000 1.274 259 W CA 0.484 57.739 57.345 -0.151 0.000 1.290 259 W CB -1.398 27.801 29.460 -0.435 0.000 1.176 259 W HN 0.251 nan 8.180 nan 0.000 0.570 260 F N 1.426 121.462 119.950 0.143 0.000 2.629 260 F HA 0.825 5.359 4.527 0.011 0.000 0.316 260 F C -1.526 174.282 175.800 0.013 0.000 1.081 260 F CA -2.156 55.865 58.000 0.035 0.000 0.954 260 F CB 1.413 40.381 39.000 -0.053 0.000 1.337 260 F HN 0.173 nan 8.300 nan 0.000 0.474 261 I N 2.346 123.083 120.570 0.277 0.000 2.571 261 I HA 0.569 4.745 4.170 0.011 0.000 0.289 261 I C -1.711 174.548 176.117 0.237 0.000 1.115 261 I CA -0.929 60.460 61.300 0.147 0.000 1.045 261 I CB 1.940 40.007 38.000 0.111 0.000 1.238 261 I HN 0.606 nan 8.210 nan 0.000 0.424 262 V N 7.615 127.638 119.914 0.182 0.000 2.407 262 V HA 0.570 4.697 4.120 0.011 0.000 0.278 262 V C -0.140 176.057 176.094 0.171 0.000 1.037 262 V CA -0.161 62.236 62.300 0.163 0.000 0.900 262 V CB 1.040 32.987 31.823 0.206 0.000 0.983 262 V HN 0.854 nan 8.190 nan 0.000 0.459 263 E N 3.686 123.993 120.200 0.178 0.000 2.442 263 E HA 0.745 5.101 4.350 0.011 0.000 0.278 263 E C -0.746 175.953 176.600 0.165 0.000 1.082 263 E CA -1.166 55.338 56.400 0.174 0.000 0.861 263 E CB 1.721 31.555 29.700 0.223 0.000 1.462 263 E HN 0.691 nan 8.360 nan 0.000 0.458 264 A N 1.162 124.063 122.820 0.136 0.000 2.531 264 A HA 0.101 4.428 4.320 0.011 0.000 0.236 264 A C 0.307 178.004 177.584 0.189 0.000 1.062 264 A CA 0.216 52.326 52.037 0.122 0.000 0.760 264 A CB 0.078 19.134 19.000 0.092 0.000 0.995 264 A HN 0.549 nan 8.150 nan 0.000 0.501 265 K N 1.817 122.312 120.400 0.159 0.000 2.484 265 K HA 0.019 4.346 4.320 0.011 0.000 0.280 265 K C -0.022 176.700 176.600 0.203 0.000 1.013 265 K CA 0.308 56.724 56.287 0.215 0.000 1.029 265 K CB 0.205 32.783 32.500 0.130 0.000 0.902 265 K HN 0.706 nan 8.250 nan 0.000 0.481 266 R N 4.112 124.764 120.500 0.255 0.000 2.491 266 R HA 0.026 4.373 4.340 0.011 0.000 0.283 266 R C -0.302 176.055 176.300 0.095 0.000 1.072 266 R CA 0.141 56.310 56.100 0.114 0.000 1.048 266 R CB 0.378 30.675 30.300 -0.005 0.000 0.983 266 R HN 0.846 nan 8.270 nan 0.000 0.450 267 E N 0.000 120.239 120.200 0.064 0.000 2.725 267 E HA 0.000 4.357 4.350 0.011 0.000 0.291 267 E CA 0.000 56.432 56.400 0.053 0.000 0.976 267 E CB 0.000 29.728 29.700 0.046 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440