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 2wer_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASETFEFQA EITQLMSLII NTVYSNKEIF LREIVSNASD ALDKIRYKSL DATA SEQUENCE SDPKQLETEP DLFIRITPKP EQKVLEIRDS GIGMTKAELI NNLGTIAKSG DATA SEQUENCE TKAFMEALSA GADVSMIGQF GVGFYSLFLV ADRVQVISKS NDDEQYIWES DATA SEQUENCE NAGGSFTVTL DEVNERIGRG TILRLFLKDD QLEYLEEKRI KEVIKRHSEF DATA SEQUENCE VAYPIQLVVT KEVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.017 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 A N 2.279 125.110 122.820 0.020 0.000 2.401 2 A HA 0.773 5.094 4.320 0.001 0.000 0.259 2 A C 0.223 177.826 177.584 0.032 0.000 1.103 2 A CA -0.133 51.913 52.037 0.016 0.000 0.789 2 A CB 0.378 19.381 19.000 0.005 0.000 1.035 2 A HN 0.732 nan 8.150 nan 0.000 0.491 3 S N 1.207 116.919 115.700 0.020 0.000 2.576 3 S HA 0.245 4.716 4.470 0.001 0.000 0.276 3 S C 0.061 174.654 174.600 -0.012 0.000 1.339 3 S CA -0.208 58.009 58.200 0.029 0.000 1.039 3 S CB 0.470 63.673 63.200 0.005 0.000 0.902 3 S HN 0.719 nan 8.310 nan 0.000 0.516 4 E N 0.902 121.104 120.200 0.002 0.000 2.191 4 E HA 0.426 4.777 4.350 0.001 0.000 0.274 4 E C -0.873 175.536 176.600 -0.318 0.000 0.948 4 E CA -0.574 55.721 56.400 -0.175 0.000 0.802 4 E CB 1.621 31.236 29.700 -0.142 0.000 1.137 4 E HN 0.380 nan 8.360 nan 0.000 0.397 5 T N 2.498 116.709 114.554 -0.572 0.000 2.823 5 T HA 0.543 4.893 4.350 0.001 0.000 0.279 5 T C -1.004 173.150 174.700 -0.911 0.000 0.998 5 T CA -0.517 61.263 62.100 -0.533 0.000 0.994 5 T CB 0.355 69.033 68.868 -0.318 0.000 0.960 5 T HN 0.212 nan 8.240 nan 0.000 0.448 6 F N 0.994 120.526 119.950 -0.696 0.000 2.577 6 F HA 0.475 5.003 4.527 0.001 0.000 0.318 6 F C 0.451 175.816 175.800 -0.725 0.000 1.065 6 F CA -1.226 56.290 58.000 -0.806 0.000 0.929 6 F CB 1.526 39.770 39.000 -1.261 0.000 1.237 6 F HN 0.297 nan 8.300 nan 0.000 0.468 7 E N 1.439 121.529 120.200 -0.183 0.000 2.231 7 E HA 0.270 4.620 4.350 0.001 0.000 0.277 7 E C -0.996 175.676 176.600 0.121 0.000 0.999 7 E CA -0.542 55.844 56.400 -0.023 0.000 0.827 7 E CB 1.453 31.173 29.700 0.034 0.000 1.101 7 E HN 0.364 nan 8.360 nan 0.000 0.393 8 F N 1.428 121.543 119.950 0.274 0.000 2.459 8 F HA -0.017 4.510 4.527 0.001 0.000 0.346 8 F C 1.574 177.492 175.800 0.197 0.000 1.128 8 F CA -0.060 58.148 58.000 0.347 0.000 1.268 8 F CB 0.659 39.829 39.000 0.283 0.000 1.161 8 F HN 0.346 nan 8.300 nan 0.000 0.583 9 Q N 3.054 123.090 119.800 0.395 0.000 2.369 9 Q HA 0.092 4.433 4.340 0.001 0.000 0.295 9 Q C 0.847 176.957 176.000 0.183 0.000 1.075 9 Q CA 0.281 56.221 55.803 0.229 0.000 0.941 9 Q CB 1.216 30.058 28.738 0.174 0.000 1.260 9 Q HN 0.840 nan 8.270 nan 0.000 0.417 10 A N 4.141 127.030 122.820 0.115 0.000 1.892 10 A HA -0.251 4.069 4.320 0.001 0.000 0.218 10 A C 1.639 179.242 177.584 0.031 0.000 1.188 10 A CA 1.954 54.033 52.037 0.070 0.000 0.631 10 A CB -0.700 18.330 19.000 0.049 0.000 0.822 10 A HN 0.957 nan 8.150 nan 0.000 0.447 11 E N -0.629 119.586 120.200 0.025 0.000 2.418 11 E HA -0.056 4.294 4.350 0.001 0.000 0.197 11 E C 1.692 178.254 176.600 -0.063 0.000 1.026 11 E CA 0.768 57.162 56.400 -0.010 0.000 0.862 11 E CB -0.197 29.508 29.700 0.007 0.000 0.799 11 E HN 0.755 nan 8.360 nan 0.000 0.518 12 I N 0.825 121.354 120.570 -0.068 0.000 2.494 12 I HA -0.153 4.017 4.170 0.001 0.000 0.250 12 I C 2.241 178.158 176.117 -0.333 0.000 1.112 12 I CA 0.905 62.064 61.300 -0.234 0.000 1.438 12 I CB -0.165 37.778 38.000 -0.095 0.000 1.111 12 I HN -0.014 nan 8.210 nan 0.000 0.431 13 T N 0.216 114.639 114.554 -0.217 0.000 2.759 13 T HA -0.204 4.146 4.350 0.001 0.000 0.269 13 T C 1.899 176.482 174.700 -0.195 0.000 1.042 13 T CA 1.103 63.051 62.100 -0.253 0.000 1.140 13 T CB -0.188 68.627 68.868 -0.089 0.000 0.864 13 T HN 0.244 nan 8.240 nan 0.000 0.455 14 Q N 0.522 120.245 119.800 -0.129 0.000 1.993 14 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 14 Q C 2.463 178.394 176.000 -0.115 0.000 0.984 14 Q CA 1.265 57.008 55.803 -0.100 0.000 0.837 14 Q CB -0.762 27.936 28.738 -0.065 0.000 0.902 14 Q HN 0.444 nan 8.270 nan 0.000 0.423 15 L N 0.443 121.586 121.223 -0.134 0.000 2.012 15 L HA -0.198 4.143 4.340 0.001 0.000 0.210 15 L C 2.264 179.062 176.870 -0.121 0.000 1.073 15 L CA 1.712 56.489 54.840 -0.105 0.000 0.748 15 L CB -0.581 41.399 42.059 -0.133 0.000 0.891 15 L HN 0.213 nan 8.230 nan 0.000 0.431 16 M N -1.185 118.268 119.600 -0.244 0.000 2.286 16 M HA -0.281 4.200 4.480 0.001 0.000 0.262 16 M C 2.516 178.708 176.300 -0.180 0.000 1.071 16 M CA 2.427 57.575 55.300 -0.253 0.000 1.091 16 M CB -0.990 31.321 32.600 -0.481 0.000 1.260 16 M HN 0.433 nan 8.290 nan 0.000 0.442 17 S N 0.580 116.162 115.700 -0.197 0.000 2.402 17 S HA -0.138 4.332 4.470 0.001 0.000 0.233 17 S C 1.827 176.376 174.600 -0.085 0.000 1.030 17 S CA 1.111 59.216 58.200 -0.158 0.000 1.003 17 S CB -0.460 62.663 63.200 -0.128 0.000 0.813 17 S HN 0.346 nan 8.310 nan 0.000 0.477 18 L N 0.683 121.870 121.223 -0.059 0.000 2.013 18 L HA -0.185 4.156 4.340 0.001 0.000 0.212 18 L C 2.333 179.214 176.870 0.018 0.000 1.073 18 L CA 1.772 56.602 54.840 -0.016 0.000 0.753 18 L CB -0.613 41.437 42.059 -0.016 0.000 0.890 18 L HN 0.431 nan 8.230 nan 0.000 0.432 19 I N -0.571 120.013 120.570 0.022 0.000 2.252 19 I HA -0.309 3.861 4.170 0.001 0.000 0.245 19 I C 2.483 178.656 176.117 0.093 0.000 1.102 19 I CA 1.343 62.694 61.300 0.084 0.000 1.385 19 I CB -0.112 37.974 38.000 0.143 0.000 1.064 19 I HN 0.237 nan 8.210 nan 0.000 0.414 20 I N 0.759 121.360 120.570 0.052 0.000 2.439 20 I HA -0.153 4.017 4.170 0.001 0.000 0.251 20 I C 0.422 176.570 176.117 0.051 0.000 1.139 20 I CA 1.168 62.514 61.300 0.077 0.000 1.438 20 I CB 0.062 38.077 38.000 0.026 0.000 1.085 20 I HN 0.242 nan 8.210 nan 0.000 0.427 21 N N 1.950 120.666 118.700 0.027 0.000 2.949 21 N HA 0.152 4.893 4.740 0.001 0.000 0.243 21 N C -0.760 174.780 175.510 0.049 0.000 1.113 21 N CA 0.125 53.192 53.050 0.028 0.000 0.980 21 N CB 1.006 39.497 38.487 0.007 0.000 1.256 21 N HN 0.107 nan 8.380 nan 0.000 0.508 22 T N -0.973 113.629 114.554 0.079 0.000 2.933 22 T HA 0.174 4.524 4.350 0.001 0.000 0.305 22 T C 0.481 175.240 174.700 0.099 0.000 1.092 22 T CA -0.566 61.613 62.100 0.132 0.000 1.008 22 T CB 1.745 70.746 68.868 0.222 0.000 1.102 22 T HN 0.065 nan 8.240 nan 0.000 0.469 23 V N 5.229 125.157 119.914 0.023 0.000 3.577 23 V HA 0.424 4.544 4.120 0.001 0.000 0.294 23 V C -0.361 175.670 176.094 -0.104 0.000 1.317 23 V CA 0.079 62.337 62.300 -0.069 0.000 1.169 23 V CB -1.567 30.156 31.823 -0.166 0.000 1.011 23 V HN 0.812 nan 8.190 nan 0.000 0.426 24 Y N 1.377 121.697 120.300 0.032 0.000 2.497 24 Y HA 0.338 4.888 4.550 0.001 0.000 0.334 24 Y C 1.544 177.475 175.900 0.051 0.000 1.199 24 Y CA 0.659 58.782 58.100 0.039 0.000 1.425 24 Y CB 0.712 39.196 38.460 0.040 0.000 1.291 24 Y HN 0.231 nan 8.280 nan 0.000 0.562 25 S N 1.082 116.902 115.700 0.200 0.000 2.633 25 S HA 0.009 4.479 4.470 0.001 0.000 0.257 25 S C 0.443 175.151 174.600 0.180 0.000 1.265 25 S CA -0.151 58.141 58.200 0.154 0.000 0.980 25 S CB -0.001 63.270 63.200 0.119 0.000 1.017 25 S HN 0.847 nan 8.310 nan 0.000 0.577 26 N N -0.295 118.499 118.700 0.157 0.000 2.738 26 N HA -0.164 4.576 4.740 0.001 0.000 0.249 26 N C 0.105 175.714 175.510 0.166 0.000 1.047 26 N CA 0.451 53.595 53.050 0.156 0.000 0.707 26 N CB -0.974 37.592 38.487 0.131 0.000 0.937 26 N HN 0.510 nan 8.380 nan 0.000 0.545 27 K N 0.061 120.581 120.400 0.201 0.000 2.585 27 K HA -0.166 4.155 4.320 0.001 0.000 0.194 27 K C 1.539 178.279 176.600 0.233 0.000 1.037 27 K CA 1.344 57.748 56.287 0.195 0.000 0.964 27 K CB -0.000 32.615 32.500 0.193 0.000 0.787 27 K HN 0.672 nan 8.250 nan 0.000 0.488 28 E N 0.481 120.825 120.200 0.240 0.000 2.400 28 E HA -0.037 4.314 4.350 0.001 0.000 0.195 28 E C 1.614 178.160 176.600 -0.091 0.000 1.012 28 E CA 0.124 56.632 56.400 0.179 0.000 0.875 28 E CB 0.080 29.979 29.700 0.333 0.000 0.859 28 E HN 0.120 nan 8.360 nan 0.000 0.498 29 I N 2.288 122.815 120.570 -0.073 0.000 2.657 29 I HA -0.218 3.953 4.170 0.001 0.000 0.261 29 I C 2.151 178.140 176.117 -0.212 0.000 1.212 29 I CA 1.082 62.251 61.300 -0.218 0.000 1.453 29 I CB -0.880 37.033 38.000 -0.146 0.000 1.092 29 I HN 0.275 nan 8.210 nan 0.000 0.452 30 F N 0.796 120.631 119.950 -0.191 0.000 2.161 30 F HA -0.236 4.291 4.527 0.001 0.000 0.300 30 F C 2.132 177.818 175.800 -0.189 0.000 1.089 30 F CA 1.192 59.071 58.000 -0.202 0.000 1.282 30 F CB -1.011 37.839 39.000 -0.251 0.000 1.010 30 F HN -0.012 nan 8.300 nan 0.000 0.485 31 L N 2.047 122.386 121.223 -1.472 0.000 2.072 31 L HA -0.056 4.285 4.340 0.001 0.000 0.205 31 L C 2.870 179.462 176.870 -0.464 0.000 1.079 31 L CA 1.992 56.170 54.840 -1.104 0.000 0.752 31 L CB -0.903 40.531 42.059 -1.043 0.000 0.906 31 L HN 0.348 nan 8.230 nan 0.000 0.436 32 R N -1.242 119.045 120.500 -0.355 0.000 2.120 32 R HA -0.126 4.215 4.340 0.001 0.000 0.234 32 R C 1.697 177.914 176.300 -0.139 0.000 1.123 32 R CA 1.306 57.295 56.100 -0.185 0.000 0.975 32 R CB -0.803 29.403 30.300 -0.157 0.000 0.866 32 R HN 0.295 nan 8.270 nan 0.000 0.446 33 E N 1.537 121.643 120.200 -0.156 0.000 2.051 33 E HA -0.113 4.237 4.350 0.001 0.000 0.192 33 E C 2.185 178.740 176.600 -0.075 0.000 0.991 33 E CA 1.180 57.523 56.400 -0.095 0.000 0.799 33 E CB -0.296 29.354 29.700 -0.083 0.000 0.748 33 E HN 0.431 nan 8.360 nan 0.000 0.449 34 I N 0.730 121.245 120.570 -0.092 0.000 2.118 34 I HA -0.278 3.893 4.170 0.001 0.000 0.241 34 I C 2.415 178.496 176.117 -0.059 0.000 1.070 34 I CA 1.085 62.349 61.300 -0.059 0.000 1.327 34 I CB -0.349 37.613 38.000 -0.063 0.000 1.034 34 I HN -0.045 nan 8.210 nan 0.000 0.405 35 V N -0.177 119.692 119.914 -0.075 0.000 2.427 35 V HA -0.260 3.860 4.120 0.001 0.000 0.248 35 V C 2.576 178.656 176.094 -0.023 0.000 1.051 35 V CA 2.036 64.311 62.300 -0.043 0.000 1.048 35 V CB -0.413 31.388 31.823 -0.037 0.000 0.666 35 V HN 0.470 nan 8.190 nan 0.000 0.456 36 S N 0.368 116.051 115.700 -0.028 0.000 2.356 36 S HA -0.245 4.226 4.470 0.001 0.000 0.223 36 S C 1.816 176.401 174.600 -0.026 0.000 1.032 36 S CA 2.283 60.476 58.200 -0.012 0.000 1.005 36 S CB -0.557 62.631 63.200 -0.019 0.000 0.867 36 S HN 0.748 nan 8.310 nan 0.000 0.449 37 N N 0.795 119.469 118.700 -0.044 0.000 2.120 37 N HA -0.030 4.711 4.740 0.001 0.000 0.188 37 N C 2.076 177.535 175.510 -0.084 0.000 1.024 37 N CA 1.009 54.020 53.050 -0.064 0.000 0.852 37 N CB -0.331 38.118 38.487 -0.063 0.000 1.003 37 N HN 0.512 nan 8.380 nan 0.000 0.424 38 A N 0.469 123.240 122.820 -0.081 0.000 1.902 38 A HA -0.179 4.142 4.320 0.001 0.000 0.217 38 A C 2.288 179.780 177.584 -0.152 0.000 1.181 38 A CA 1.770 53.735 52.037 -0.120 0.000 0.623 38 A CB -0.878 18.060 19.000 -0.103 0.000 0.818 38 A HN 0.287 nan 8.150 nan 0.000 0.443 39 S N -0.239 115.420 115.700 -0.067 0.000 2.356 39 S HA -0.200 4.271 4.470 0.001 0.000 0.223 39 S C 1.687 176.284 174.600 -0.005 0.000 1.032 39 S CA 1.773 59.978 58.200 0.009 0.000 1.005 39 S CB -0.552 62.745 63.200 0.161 0.000 0.867 39 S HN 0.572 nan 8.310 nan 0.000 0.449 40 D N 1.437 121.825 120.400 -0.020 0.000 2.117 40 D HA -0.019 4.622 4.640 0.001 0.000 0.197 40 D C 2.202 178.457 176.300 -0.075 0.000 0.987 40 D CA 1.332 55.313 54.000 -0.032 0.000 0.829 40 D CB -0.687 40.084 40.800 -0.047 0.000 0.961 40 D HN 0.510 nan 8.370 nan 0.000 0.460 41 A N 0.432 123.181 122.820 -0.120 0.000 1.930 41 A HA -0.092 4.228 4.320 0.001 0.000 0.217 41 A C 2.361 179.840 177.584 -0.176 0.000 1.175 41 A CA 0.806 52.757 52.037 -0.143 0.000 0.627 41 A CB -0.662 18.239 19.000 -0.164 0.000 0.815 41 A HN 0.194 nan 8.150 nan 0.000 0.443 42 L N -0.628 120.427 121.223 -0.279 0.000 2.109 42 L HA -0.154 4.187 4.340 0.001 0.000 0.207 42 L C 2.054 178.830 176.870 -0.157 0.000 1.086 42 L CA 1.166 55.764 54.840 -0.403 0.000 0.760 42 L CB -0.544 40.888 42.059 -1.045 0.000 0.910 42 L HN 0.254 nan 8.230 nan 0.000 0.437 43 D N 0.153 120.546 120.400 -0.013 0.000 2.116 43 D HA -0.200 4.440 4.640 0.001 0.000 0.193 43 D C 2.179 178.525 176.300 0.077 0.000 0.998 43 D CA 1.225 55.297 54.000 0.121 0.000 0.836 43 D CB -0.026 40.831 40.800 0.095 0.000 0.951 43 D HN 0.037 nan 8.370 nan 0.000 0.449 44 K N 0.384 120.788 120.400 0.007 0.000 2.026 44 K HA -0.059 4.262 4.320 0.001 0.000 0.208 44 K C 2.015 178.647 176.600 0.054 0.000 1.048 44 K CA 0.247 56.544 56.287 0.018 0.000 0.929 44 K CB -0.691 31.789 32.500 -0.034 0.000 0.713 44 K HN 0.134 nan 8.250 nan 0.000 0.439 45 I N 0.656 121.226 120.570 0.000 0.000 2.394 45 I HA -0.149 4.021 4.170 0.001 0.000 0.251 45 I C 2.172 178.307 176.117 0.032 0.000 1.136 45 I CA 1.262 62.560 61.300 -0.003 0.000 1.425 45 I CB -0.106 37.860 38.000 -0.057 0.000 1.079 45 I HN 0.064 nan 8.210 nan 0.000 0.425 46 R N -1.210 119.327 120.500 0.061 0.000 2.073 46 R HA -0.218 4.123 4.340 0.001 0.000 0.229 46 R C 2.430 178.786 176.300 0.093 0.000 1.120 46 R CA 1.508 57.658 56.100 0.083 0.000 0.967 46 R CB -0.538 29.843 30.300 0.135 0.000 0.862 46 R HN 0.424 nan 8.270 nan 0.000 0.436 47 Y N 1.487 121.795 120.300 0.013 0.000 2.145 47 Y HA -0.297 4.254 4.550 0.001 0.000 0.286 47 Y C 2.275 178.173 175.900 -0.003 0.000 1.145 47 Y CA 2.328 60.432 58.100 0.005 0.000 1.148 47 Y CB -0.093 38.368 38.460 0.001 0.000 0.981 47 Y HN 0.004 nan 8.280 nan 0.000 0.507 48 K N 0.115 120.597 120.400 0.138 0.000 2.147 48 K HA -0.182 4.139 4.320 0.001 0.000 0.205 48 K C 2.151 178.732 176.600 -0.031 0.000 1.049 48 K CA 1.777 58.094 56.287 0.050 0.000 0.936 48 K CB -0.479 32.056 32.500 0.057 0.000 0.722 48 K HN 0.391 nan 8.250 nan 0.000 0.446 49 S N 0.614 116.299 115.700 -0.025 0.000 2.447 49 S HA -0.099 4.372 4.470 0.001 0.000 0.233 49 S C 1.927 176.488 174.600 -0.066 0.000 1.006 49 S CA 0.930 59.111 58.200 -0.033 0.000 0.957 49 S CB -0.561 62.632 63.200 -0.012 0.000 0.773 49 S HN 0.370 nan 8.310 nan 0.000 0.507 50 L N 1.902 123.050 121.223 -0.125 0.000 2.079 50 L HA -0.084 4.256 4.340 0.001 0.000 0.210 50 L C 2.717 179.513 176.870 -0.123 0.000 1.081 50 L CA 1.552 56.302 54.840 -0.150 0.000 0.752 50 L CB -0.639 41.258 42.059 -0.271 0.000 0.896 50 L HN 0.569 nan 8.230 nan 0.000 0.433 51 S N -3.597 112.029 115.700 -0.125 0.000 2.512 51 S HA 0.078 4.548 4.470 0.001 0.000 0.216 51 S C 0.507 175.076 174.600 -0.052 0.000 1.006 51 S CA -0.305 57.844 58.200 -0.085 0.000 0.915 51 S CB 0.429 63.576 63.200 -0.089 0.000 0.824 51 S HN 0.227 nan 8.310 nan 0.000 0.497 52 D N 1.847 122.219 120.400 -0.046 0.000 2.621 52 D HA 0.324 4.965 4.640 0.001 0.000 0.274 52 D C -2.252 174.034 176.300 -0.023 0.000 1.215 52 D CA -1.972 52.011 54.000 -0.027 0.000 0.810 52 D CB 1.475 42.264 40.800 -0.019 0.000 1.248 52 D HN -0.021 nan 8.370 nan 0.000 0.517 53 P HA -0.122 nan 4.420 nan 0.000 0.219 53 P C 0.918 178.213 177.300 -0.009 0.000 1.146 53 P CA 0.806 63.896 63.100 -0.017 0.000 0.808 53 P CB 0.492 32.182 31.700 -0.015 0.000 0.779 54 K N -0.528 119.868 120.400 -0.007 0.000 2.486 54 K HA -0.009 4.311 4.320 0.001 0.000 0.194 54 K C 2.158 178.757 176.600 -0.002 0.000 1.033 54 K CA 0.334 56.619 56.287 -0.003 0.000 1.004 54 K CB -0.144 32.355 32.500 -0.002 0.000 0.798 54 K HN 0.079 nan 8.250 nan 0.000 0.495 55 Q N 0.617 120.414 119.800 -0.005 0.000 2.234 55 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 55 Q C 1.905 177.901 176.000 -0.006 0.000 0.980 55 Q CA 1.190 56.990 55.803 -0.006 0.000 0.869 55 Q CB -0.089 28.645 28.738 -0.008 0.000 0.912 55 Q HN 0.421 nan 8.270 nan 0.000 0.436 56 L N 0.446 121.667 121.223 -0.003 0.000 2.291 56 L HA -0.109 4.231 4.340 0.001 0.000 0.214 56 L C 2.020 178.894 176.870 0.006 0.000 1.120 56 L CA 0.588 55.428 54.840 -0.000 0.000 0.799 56 L CB -0.253 41.810 42.059 0.006 0.000 0.925 56 L HN 0.204 nan 8.230 nan 0.000 0.446 57 E N -0.127 120.077 120.200 0.007 0.000 2.265 57 E HA -0.189 4.162 4.350 0.001 0.000 0.196 57 E C 1.998 178.607 176.600 0.015 0.000 0.996 57 E CA 1.703 58.111 56.400 0.012 0.000 0.832 57 E CB -0.144 29.561 29.700 0.009 0.000 0.756 57 E HN 0.603 nan 8.360 nan 0.000 0.491 58 T N -0.866 113.694 114.554 0.011 0.000 2.962 58 T HA -0.122 4.229 4.350 0.001 0.000 0.270 58 T C 0.788 175.502 174.700 0.022 0.000 1.088 58 T CA 0.993 63.101 62.100 0.014 0.000 1.127 58 T CB 0.124 68.996 68.868 0.007 0.000 0.883 58 T HN -0.016 nan 8.240 nan 0.000 0.493 59 E N 0.693 120.907 120.200 0.024 0.000 2.683 59 E HA 0.285 4.635 4.350 0.001 0.000 0.389 59 E C -2.775 173.855 176.600 0.050 0.000 1.040 59 E CA -1.381 55.047 56.400 0.047 0.000 0.739 59 E CB 0.923 30.648 29.700 0.040 0.000 1.597 59 E HN -0.039 nan 8.360 nan 0.000 0.381 60 P HA 0.055 nan 4.420 nan 0.000 0.225 60 P C -0.439 176.912 177.300 0.085 0.000 1.156 60 P CA 0.520 63.654 63.100 0.057 0.000 0.787 60 P CB 0.269 31.999 31.700 0.049 0.000 0.802 61 D N 0.206 120.692 120.400 0.143 0.000 2.308 61 D HA 0.187 4.828 4.640 0.001 0.000 0.251 61 D C 0.150 176.591 176.300 0.234 0.000 1.127 61 D CA 0.129 54.264 54.000 0.226 0.000 0.876 61 D CB 0.679 41.652 40.800 0.288 0.000 1.176 61 D HN 0.048 nan 8.370 nan 0.000 0.446 62 L N 3.942 125.276 121.223 0.185 0.000 2.277 62 L HA 0.446 4.787 4.340 0.001 0.000 0.284 62 L C -0.564 176.387 176.870 0.135 0.000 1.028 62 L CA -0.818 54.042 54.840 0.033 0.000 0.835 62 L CB -0.279 41.834 42.059 0.089 0.000 1.215 62 L HN 0.304 nan 8.230 nan 0.000 0.425 63 F N 2.114 122.048 119.950 -0.026 0.000 2.662 63 F HA 0.767 5.295 4.527 0.001 0.000 0.312 63 F C -1.161 174.613 175.800 -0.043 0.000 1.113 63 F CA -1.292 56.711 58.000 0.005 0.000 0.951 63 F CB 1.238 40.247 39.000 0.016 0.000 1.344 63 F HN 0.031 nan 8.300 nan 0.000 0.462 64 I N 2.276 122.973 120.570 0.212 0.000 2.433 64 I HA 0.574 4.744 4.170 0.001 0.000 0.292 64 I C -0.715 175.568 176.117 0.277 0.000 1.001 64 I CA -0.776 60.604 61.300 0.134 0.000 1.119 64 I CB 2.166 40.201 38.000 0.059 0.000 1.289 64 I HN 0.753 nan 8.210 nan 0.000 0.438 65 R N 6.794 127.451 120.500 0.262 0.000 2.538 65 R HA 0.665 5.005 4.340 0.001 0.000 0.292 65 R C -1.815 174.549 176.300 0.108 0.000 1.008 65 R CA -0.529 55.687 56.100 0.194 0.000 0.896 65 R CB 1.617 32.054 30.300 0.228 0.000 1.187 65 R HN 0.623 nan 8.270 nan 0.000 0.440 66 I N 3.150 123.760 120.570 0.067 0.000 2.378 66 I HA 0.320 4.491 4.170 0.001 0.000 0.291 66 I C -0.468 175.672 176.117 0.039 0.000 0.992 66 I CA -0.591 60.740 61.300 0.051 0.000 1.154 66 I CB 2.424 40.451 38.000 0.045 0.000 1.315 66 I HN 0.551 nan 8.210 nan 0.000 0.448 67 T N 6.669 121.242 114.554 0.033 0.000 2.934 67 T HA 0.342 4.692 4.350 0.001 0.000 0.328 67 T C -2.592 172.116 174.700 0.013 0.000 1.068 67 T CA -1.346 60.766 62.100 0.019 0.000 1.018 67 T CB 1.282 70.158 68.868 0.013 0.000 1.009 67 T HN 0.194 nan 8.240 nan 0.000 0.471 68 P HA 0.274 nan 4.420 nan 0.000 0.271 68 P C -0.429 176.869 177.300 -0.003 0.000 1.216 68 P CA -0.451 62.658 63.100 0.015 0.000 0.771 68 P CB 0.554 32.270 31.700 0.027 0.000 0.864 69 K N 4.615 125.003 120.400 -0.020 0.000 2.762 69 K HA 0.200 4.521 4.320 0.001 0.000 0.180 69 K C -1.783 174.806 176.600 -0.019 0.000 1.067 69 K CA -1.512 54.760 56.287 -0.025 0.000 0.973 69 K CB 1.198 33.670 32.500 -0.048 0.000 1.290 69 K HN 0.332 nan 8.250 nan 0.000 0.604 70 P HA -0.271 nan 4.420 nan 0.000 0.216 70 P C 1.423 178.728 177.300 0.007 0.000 1.150 70 P CA 1.626 64.728 63.100 0.004 0.000 0.843 70 P CB 0.384 32.087 31.700 0.007 0.000 0.787 71 E N 0.666 120.870 120.200 0.008 0.000 2.070 71 E HA -0.264 4.086 4.350 0.001 0.000 0.197 71 E C 1.943 178.557 176.600 0.024 0.000 1.004 71 E CA 1.863 58.273 56.400 0.015 0.000 0.805 71 E CB -1.680 28.029 29.700 0.015 0.000 0.744 71 E HN 0.426 nan 8.360 nan 0.000 0.451 72 Q N -1.145 118.664 119.800 0.016 0.000 2.360 72 Q HA 0.268 4.609 4.340 0.001 0.000 0.202 72 Q C 0.053 176.070 176.000 0.027 0.000 0.915 72 Q CA 0.423 56.244 55.803 0.031 0.000 0.943 72 Q CB 0.526 29.269 28.738 0.008 0.000 1.064 72 Q HN 0.546 nan 8.270 nan 0.000 0.511 73 K N -0.476 119.930 120.400 0.009 0.000 3.096 73 K HA -0.159 4.161 4.320 0.001 0.000 0.266 73 K C -1.205 175.365 176.600 -0.050 0.000 1.043 73 K CA 0.125 56.418 56.287 0.010 0.000 0.758 73 K CB -1.789 30.742 32.500 0.053 0.000 1.260 73 K HN 0.024 nan 8.250 nan 0.000 0.481 74 V N 1.029 120.873 119.914 -0.116 0.000 2.680 74 V HA 0.570 4.691 4.120 0.001 0.000 0.309 74 V C -0.546 175.465 176.094 -0.138 0.000 1.052 74 V CA -0.959 61.191 62.300 -0.249 0.000 0.908 74 V CB 1.876 33.455 31.823 -0.408 0.000 1.001 74 V HN 0.234 nan 8.190 nan 0.000 0.431 75 L N 4.039 125.185 121.223 -0.129 0.000 2.349 75 L HA 0.621 4.962 4.340 0.001 0.000 0.278 75 L C -0.369 176.473 176.870 -0.048 0.000 0.996 75 L CA 0.187 55.005 54.840 -0.037 0.000 0.825 75 L CB 1.710 43.795 42.059 0.043 0.000 1.243 75 L HN 0.689 nan 8.230 nan 0.000 0.412 76 E N 4.846 125.032 120.200 -0.023 0.000 2.179 76 E HA 0.563 4.913 4.350 0.001 0.000 0.275 76 E C -1.299 175.318 176.600 0.028 0.000 0.945 76 E CA -0.662 55.734 56.400 -0.007 0.000 0.792 76 E CB 2.290 31.985 29.700 -0.007 0.000 1.125 76 E HN 0.447 nan 8.360 nan 0.000 0.397 77 I N 2.545 123.136 120.570 0.035 0.000 2.439 77 I HA 0.295 4.466 4.170 0.001 0.000 0.285 77 I C -0.312 175.826 176.117 0.035 0.000 1.021 77 I CA -0.340 60.984 61.300 0.040 0.000 1.091 77 I CB 1.622 39.639 38.000 0.029 0.000 1.242 77 I HN 0.266 nan 8.210 nan 0.000 0.439 78 R N 4.466 125.002 120.500 0.059 0.000 2.460 78 R HA 0.674 5.014 4.340 0.001 0.000 0.303 78 R C -1.436 174.856 176.300 -0.014 0.000 0.968 78 R CA -0.512 55.621 56.100 0.056 0.000 0.889 78 R CB 1.330 31.722 30.300 0.154 0.000 1.123 78 R HN 0.787 nan 8.270 nan 0.000 0.455 79 D N 0.508 120.824 120.400 -0.140 0.000 2.490 79 D HA 0.172 4.813 4.640 0.001 0.000 0.232 79 D C -0.650 175.363 176.300 -0.479 0.000 1.053 79 D CA -0.825 52.972 54.000 -0.339 0.000 0.914 79 D CB 1.998 42.635 40.800 -0.271 0.000 1.431 79 D HN 0.351 nan 8.370 nan 0.000 0.483 80 S N -0.466 114.776 115.700 -0.763 0.000 2.526 80 S HA 0.473 4.944 4.470 0.001 0.000 0.247 80 S C 0.938 175.319 174.600 -0.366 0.000 1.076 80 S CA -0.588 57.262 58.200 -0.583 0.000 1.105 80 S CB -0.308 62.440 63.200 -0.754 0.000 0.793 80 S HN 0.672 nan 8.310 nan 0.000 0.458 81 G N 1.422 110.029 108.800 -0.321 0.000 2.468 81 G HA2 0.372 4.332 3.960 0.001 0.000 0.264 81 G HA3 0.372 4.332 3.960 0.001 0.000 0.264 81 G C 0.732 175.536 174.900 -0.161 0.000 1.460 81 G CA -0.413 44.542 45.100 -0.241 0.000 1.060 81 G HN 0.431 nan 8.290 nan 0.000 0.543 82 I N -0.288 120.204 120.570 -0.129 0.000 2.546 82 I HA 0.213 4.384 4.170 0.001 0.000 0.255 82 I C 1.366 177.434 176.117 -0.083 0.000 1.163 82 I CA 1.641 62.888 61.300 -0.089 0.000 1.457 82 I CB -0.485 37.472 38.000 -0.071 0.000 1.092 82 I HN 0.991 nan 8.210 nan 0.000 0.434 83 G N 0.943 109.683 108.800 -0.101 0.000 2.829 83 G HA2 -0.241 3.719 3.960 0.001 0.000 0.628 83 G HA3 -0.241 3.719 3.960 0.001 0.000 0.628 83 G C -0.532 174.317 174.900 -0.085 0.000 1.412 83 G CA -0.223 44.827 45.100 -0.084 0.000 0.864 83 G HN 0.231 nan 8.290 nan 0.000 0.544 84 M N 1.342 120.895 119.600 -0.077 0.000 2.263 84 M HA 0.418 4.899 4.480 0.001 0.000 0.295 84 M C 0.848 177.116 176.300 -0.053 0.000 1.028 84 M CA -0.383 54.860 55.300 -0.094 0.000 0.921 84 M CB 2.427 34.936 32.600 -0.152 0.000 1.601 84 M HN 1.111 nan 8.290 nan 0.000 0.440 85 T N -1.295 113.224 114.554 -0.059 0.000 2.701 85 T HA 0.169 4.520 4.350 0.001 0.000 0.303 85 T C 1.076 175.682 174.700 -0.155 0.000 1.030 85 T CA -0.324 61.743 62.100 -0.056 0.000 1.010 85 T CB 1.097 69.930 68.868 -0.059 0.000 1.007 85 T HN 0.839 nan 8.240 nan 0.000 0.532 86 K N 0.383 120.586 120.400 -0.328 0.000 2.044 86 K HA -0.178 4.143 4.320 0.001 0.000 0.210 86 K C 2.484 178.902 176.600 -0.304 0.000 1.049 86 K CA 1.545 57.491 56.287 -0.569 0.000 0.927 86 K CB -0.961 30.946 32.500 -0.989 0.000 0.713 86 K HN 0.740 nan 8.250 nan 0.000 0.443 87 A N 1.165 123.855 122.820 -0.216 0.000 1.933 87 A HA -0.191 4.130 4.320 0.001 0.000 0.218 87 A C 1.836 179.328 177.584 -0.153 0.000 1.175 87 A CA 1.746 53.689 52.037 -0.157 0.000 0.628 87 A CB -0.434 18.505 19.000 -0.102 0.000 0.814 87 A HN 0.508 nan 8.150 nan 0.000 0.444 88 E N -0.210 119.901 120.200 -0.148 0.000 2.106 88 E HA -0.111 4.239 4.350 0.001 0.000 0.192 88 E C 1.934 178.407 176.600 -0.211 0.000 0.984 88 E CA 0.964 57.270 56.400 -0.156 0.000 0.806 88 E CB -0.279 29.338 29.700 -0.139 0.000 0.750 88 E HN 0.623 nan 8.360 nan 0.000 0.458 89 L N 0.706 121.798 121.223 -0.217 0.000 2.042 89 L HA -0.219 4.122 4.340 0.001 0.000 0.210 89 L C 2.449 179.149 176.870 -0.284 0.000 1.076 89 L CA 1.083 55.753 54.840 -0.282 0.000 0.749 89 L CB -0.351 41.627 42.059 -0.135 0.000 0.893 89 L HN 0.168 nan 8.230 nan 0.000 0.432 90 I N -0.329 120.128 120.570 -0.189 0.000 2.226 90 I HA -0.275 3.896 4.170 0.001 0.000 0.245 90 I C 2.197 178.236 176.117 -0.130 0.000 1.100 90 I CA 1.114 62.315 61.300 -0.165 0.000 1.374 90 I CB -0.305 37.471 38.000 -0.373 0.000 1.057 90 I HN 0.332 nan 8.210 nan 0.000 0.413 91 N N 0.800 119.413 118.700 -0.145 0.000 2.148 91 N HA -0.107 4.634 4.740 0.001 0.000 0.186 91 N C 1.598 177.037 175.510 -0.119 0.000 1.031 91 N CA 1.137 54.129 53.050 -0.096 0.000 0.848 91 N CB -0.522 37.914 38.487 -0.085 0.000 1.005 91 N HN 0.238 nan 8.380 nan 0.000 0.427 92 N N 0.593 119.173 118.700 -0.199 0.000 2.166 92 N HA -0.034 4.707 4.740 0.001 0.000 0.186 92 N C 0.631 175.954 175.510 -0.312 0.000 1.019 92 N CA 0.651 53.554 53.050 -0.245 0.000 0.856 92 N CB -0.056 38.236 38.487 -0.324 0.000 0.993 92 N HN 0.269 nan 8.380 nan 0.000 0.426 93 L N -0.823 120.115 121.223 -0.474 0.000 3.094 93 L HA 0.434 4.775 4.340 0.001 0.000 0.254 93 L C 0.969 177.687 176.870 -0.254 0.000 1.298 93 L CA -0.232 54.227 54.840 -0.635 0.000 1.050 93 L CB 0.507 41.601 42.059 -1.609 0.000 1.420 93 L HN 0.190 nan 8.230 nan 0.000 0.548 94 G N -0.702 108.087 108.800 -0.018 0.000 3.468 94 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 94 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 94 G C 0.913 175.984 174.900 0.284 0.000 0.968 94 G CA 0.434 45.672 45.100 0.231 0.000 0.851 94 G HN 0.265 nan 8.290 nan 0.000 0.524 95 T N -0.837 113.829 114.554 0.185 0.000 3.040 95 T HA 0.461 4.811 4.350 0.001 0.000 0.252 95 T C 1.150 175.927 174.700 0.128 0.000 1.064 95 T CA 0.281 62.496 62.100 0.191 0.000 1.110 95 T CB 0.313 69.276 68.868 0.157 0.000 0.921 95 T HN 0.144 nan 8.240 nan 0.000 0.480 96 I N 1.619 122.241 120.570 0.088 0.000 2.677 96 I HA 0.508 4.679 4.170 0.001 0.000 0.305 96 I C 1.957 178.123 176.117 0.083 0.000 0.988 96 I CA -0.587 60.753 61.300 0.066 0.000 1.260 96 I CB 0.691 38.709 38.000 0.029 0.000 1.410 96 I HN 0.216 nan 8.210 nan 0.000 0.523 97 A N 3.450 126.311 122.820 0.068 0.000 2.070 97 A HA -0.033 4.288 4.320 0.001 0.000 0.220 97 A C 1.291 178.918 177.584 0.072 0.000 1.159 97 A CA 1.474 53.552 52.037 0.070 0.000 0.656 97 A CB -0.897 18.136 19.000 0.056 0.000 0.800 97 A HN 1.052 nan 8.150 nan 0.000 0.453 98 K N -1.692 118.750 120.400 0.070 0.000 5.269 98 K HA -0.030 4.290 4.320 0.001 0.000 0.600 98 K C 0.965 177.611 176.600 0.078 0.000 1.710 98 K CA 1.627 57.959 56.287 0.075 0.000 1.330 98 K CB -2.550 30.013 32.500 0.106 0.000 1.847 98 K HN 1.811 nan 8.250 nan 0.000 0.282 99 S N 1.282 117.022 115.700 0.066 0.000 2.365 99 S HA 0.033 4.503 4.470 0.001 0.000 0.225 99 S C 2.621 177.287 174.600 0.110 0.000 1.039 99 S CA 2.617 60.859 58.200 0.070 0.000 1.033 99 S CB -0.303 62.925 63.200 0.048 0.000 0.887 99 S HN 2.175 nan 8.310 nan 0.000 0.447 100 G N -0.017 108.870 108.800 0.145 0.000 2.744 100 G HA2 0.200 4.160 3.960 0.001 0.000 0.211 100 G HA3 0.200 4.160 3.960 0.001 0.000 0.211 100 G C 1.411 176.485 174.900 0.290 0.000 1.143 100 G CA 1.291 46.553 45.100 0.269 0.000 0.788 100 G HN 0.491 nan 8.290 nan 0.000 0.534 101 T N 0.841 115.500 114.554 0.174 0.000 2.529 101 T HA -0.181 4.169 4.350 0.001 0.000 0.261 101 T C 2.191 176.960 174.700 0.114 0.000 1.110 101 T CA 1.531 63.709 62.100 0.131 0.000 1.192 101 T CB -0.206 68.701 68.868 0.066 0.000 0.864 101 T HN 0.348 nan 8.240 nan 0.000 0.407 102 K N 1.004 121.452 120.400 0.080 0.000 2.152 102 K HA -0.024 4.296 4.320 0.001 0.000 0.206 102 K C 2.429 179.043 176.600 0.023 0.000 1.048 102 K CA 1.102 57.411 56.287 0.036 0.000 0.933 102 K CB -0.320 32.199 32.500 0.031 0.000 0.721 102 K HN 0.310 nan 8.250 nan 0.000 0.447 103 A N 0.453 123.331 122.820 0.097 0.000 1.969 103 A HA -0.144 4.177 4.320 0.001 0.000 0.218 103 A C 1.885 179.407 177.584 -0.104 0.000 1.169 103 A CA 1.055 53.170 52.037 0.130 0.000 0.635 103 A CB -0.630 18.582 19.000 0.353 0.000 0.810 103 A HN 0.513 nan 8.150 nan 0.000 0.445 104 F N 0.238 119.912 119.950 -0.460 0.000 2.163 104 F HA -0.081 4.446 4.527 0.001 0.000 0.297 104 F C 2.207 177.712 175.800 -0.492 0.000 1.094 104 F CA 1.800 59.203 58.000 -0.995 0.000 1.290 104 F CB -0.326 38.186 39.000 -0.813 0.000 1.017 104 F HN 0.139 nan 8.300 nan 0.000 0.483 105 M N 0.024 119.372 119.600 -0.421 0.000 2.117 105 M HA -0.211 4.269 4.480 0.001 0.000 0.262 105 M C 2.032 178.129 176.300 -0.338 0.000 1.065 105 M CA 1.982 57.044 55.300 -0.396 0.000 1.114 105 M CB -0.581 31.918 32.600 -0.168 0.000 1.361 105 M HN 0.171 nan 8.290 nan 0.000 0.408 106 E N 0.342 120.402 120.200 -0.233 0.000 2.106 106 E HA -0.111 4.239 4.350 0.001 0.000 0.192 106 E C 2.078 178.562 176.600 -0.193 0.000 0.984 106 E CA 1.069 57.375 56.400 -0.157 0.000 0.806 106 E CB -0.100 29.555 29.700 -0.076 0.000 0.750 106 E HN 0.487 nan 8.360 nan 0.000 0.458 107 A N 1.569 124.225 122.820 -0.275 0.000 1.828 107 A HA -0.190 4.131 4.320 0.001 0.000 0.215 107 A C 2.164 179.537 177.584 -0.351 0.000 1.203 107 A CA 1.049 52.925 52.037 -0.268 0.000 0.614 107 A CB -1.027 17.802 19.000 -0.284 0.000 0.844 107 A HN 0.210 nan 8.150 nan 0.000 0.445 108 L N 0.356 121.193 121.223 -0.643 0.000 2.095 108 L HA -0.313 4.028 4.340 0.001 0.000 0.229 108 L C 2.523 179.189 176.870 -0.339 0.000 1.097 108 L CA 2.176 56.658 54.840 -0.597 0.000 0.813 108 L CB -0.448 41.109 42.059 -0.837 0.000 0.907 108 L HN 0.638 nan 8.230 nan 0.000 0.445 109 S N -1.187 114.345 115.700 -0.281 0.000 2.954 109 S HA 0.224 4.694 4.470 0.001 0.000 0.234 109 S C 0.727 175.263 174.600 -0.108 0.000 0.978 109 S CA 0.359 58.462 58.200 -0.161 0.000 1.045 109 S CB 0.110 63.230 63.200 -0.133 0.000 0.807 109 S HN 0.413 nan 8.310 nan 0.000 0.508 110 A N -0.672 122.080 122.820 -0.113 0.000 2.674 110 A HA 0.684 5.005 4.320 0.001 0.000 0.274 110 A C 1.169 178.721 177.584 -0.052 0.000 1.065 110 A CA 0.065 52.064 52.037 -0.064 0.000 0.978 110 A CB -0.190 18.779 19.000 -0.052 0.000 1.242 110 A HN 1.486 nan 8.150 nan 0.000 0.583 111 G N -0.959 107.794 108.800 -0.078 0.000 2.163 111 G HA2 0.209 4.170 3.960 0.001 0.000 0.213 111 G HA3 0.209 4.170 3.960 0.001 0.000 0.213 111 G C 0.538 175.400 174.900 -0.063 0.000 0.991 111 G CA 0.120 45.188 45.100 -0.054 0.000 0.653 111 G HN 1.807 nan 8.290 nan 0.000 0.518 112 A N 0.418 123.181 122.820 -0.095 0.000 2.565 112 A HA 0.411 4.732 4.320 0.001 0.000 0.237 112 A C 0.769 178.319 177.584 -0.056 0.000 1.053 112 A CA 0.863 52.868 52.037 -0.053 0.000 0.755 112 A CB 0.238 19.188 19.000 -0.082 0.000 0.980 112 A HN 0.534 nan 8.150 nan 0.000 0.506 113 D N 1.425 121.833 120.400 0.012 0.000 2.400 113 D HA 0.076 4.717 4.640 0.001 0.000 0.238 113 D C 0.968 177.305 176.300 0.061 0.000 1.157 113 D CA -0.046 53.966 54.000 0.019 0.000 0.889 113 D CB 1.006 41.839 40.800 0.054 0.000 1.199 113 D HN 0.155 nan 8.370 nan 0.000 0.436 114 V N 2.547 122.490 119.914 0.048 0.000 3.406 114 V HA -0.107 4.014 4.120 0.001 0.000 0.263 114 V C 2.432 178.605 176.094 0.132 0.000 1.172 114 V CA 0.778 63.164 62.300 0.144 0.000 1.140 114 V CB -0.175 31.705 31.823 0.095 0.000 0.784 114 V HN 0.570 nan 8.190 nan 0.000 0.467 115 S N 0.061 115.807 115.700 0.077 0.000 2.440 115 S HA -0.216 4.254 4.470 0.001 0.000 0.240 115 S C 1.906 176.559 174.600 0.088 0.000 1.014 115 S CA 1.547 59.774 58.200 0.045 0.000 0.980 115 S CB -0.302 62.922 63.200 0.040 0.000 0.775 115 S HN 0.559 nan 8.310 nan 0.000 0.499 116 M N 0.213 119.924 119.600 0.184 0.000 2.476 116 M HA 0.001 4.482 4.480 0.001 0.000 0.262 116 M C 1.983 178.464 176.300 0.302 0.000 1.079 116 M CA 0.704 56.180 55.300 0.295 0.000 1.104 116 M CB -0.396 32.465 32.600 0.436 0.000 1.409 116 M HN 0.429 nan 8.290 nan 0.000 0.467 117 I N 0.524 121.114 120.570 0.034 0.000 2.145 117 I HA -0.272 3.898 4.170 0.001 0.000 0.244 117 I C 2.210 178.205 176.117 -0.203 0.000 1.075 117 I CA 1.901 62.860 61.300 -0.567 0.000 1.332 117 I CB -0.371 37.206 38.000 -0.705 0.000 1.033 117 I HN 0.301 nan 8.210 nan 0.000 0.410 118 G N -0.453 108.306 108.800 -0.068 0.000 2.442 118 G HA2 -0.291 3.670 3.960 0.001 0.000 0.219 118 G HA3 -0.291 3.670 3.960 0.001 0.000 0.219 118 G C 1.461 176.365 174.900 0.008 0.000 1.141 118 G CA 0.771 45.855 45.100 -0.026 0.000 0.763 118 G HN 0.556 nan 8.290 nan 0.000 0.554 119 Q N -0.803 119.022 119.800 0.043 0.000 2.291 119 Q HA 0.013 4.353 4.340 0.001 0.000 0.205 119 Q C 1.738 177.622 176.000 -0.193 0.000 0.970 119 Q CA 0.720 56.485 55.803 -0.062 0.000 0.876 119 Q CB -0.129 28.558 28.738 -0.085 0.000 0.935 119 Q HN 0.611 nan 8.270 nan 0.000 0.455 120 F N -0.855 119.076 119.950 -0.032 0.000 2.776 120 F HA 0.234 4.762 4.527 0.000 0.000 0.300 120 F C 1.494 177.275 175.800 -0.031 0.000 1.116 120 F CA 0.569 58.563 58.000 -0.010 0.000 1.375 120 F CB 0.571 39.586 39.000 0.025 0.000 1.109 120 F HN 0.101 nan 8.300 nan 0.000 0.585 121 G N 0.667 109.516 108.800 0.081 0.000 2.137 121 G HA2 -0.245 3.715 3.960 0.001 0.000 0.237 121 G HA3 -0.245 3.715 3.960 0.001 0.000 0.237 121 G C 0.519 175.456 174.900 0.060 0.000 1.002 121 G CA 0.437 45.562 45.100 0.041 0.000 0.702 121 G HN 0.630 nan 8.290 nan 0.000 0.515 122 V N -2.758 117.184 119.914 0.046 0.000 3.070 122 V HA 0.692 4.813 4.120 0.001 0.000 0.345 122 V C 1.859 178.001 176.094 0.081 0.000 1.403 122 V CA 1.029 63.406 62.300 0.127 0.000 1.155 122 V CB 0.106 32.021 31.823 0.153 0.000 1.140 122 V HN 0.853 nan 8.190 nan 0.000 0.505 123 G N 0.671 109.463 108.800 -0.013 0.000 2.479 123 G HA2 -0.288 3.673 3.960 0.001 0.000 0.220 123 G HA3 -0.288 3.673 3.960 0.001 0.000 0.220 123 G C 1.115 176.001 174.900 -0.023 0.000 1.115 123 G CA 1.237 46.309 45.100 -0.047 0.000 0.757 123 G HN 0.627 nan 8.290 nan 0.000 0.560 124 F N 1.008 120.829 119.950 -0.214 0.000 2.154 124 F HA -0.132 4.395 4.527 0.001 0.000 0.301 124 F C 2.163 177.759 175.800 -0.339 0.000 1.087 124 F CA 1.098 58.881 58.000 -0.362 0.000 1.274 124 F CB -0.249 38.383 39.000 -0.612 0.000 1.009 124 F HN 0.257 nan 8.300 nan 0.000 0.485 125 Y N 0.289 120.531 120.300 -0.097 0.000 2.571 125 Y HA -0.086 4.465 4.550 0.001 0.000 0.294 125 Y C 2.769 178.637 175.900 -0.054 0.000 1.141 125 Y CA 0.770 58.810 58.100 -0.099 0.000 1.308 125 Y CB -0.953 37.563 38.460 0.094 0.000 1.002 125 Y HN 0.215 nan 8.280 nan 0.000 0.551 126 S N 0.846 116.545 115.700 -0.002 0.000 2.465 126 S HA -0.222 4.249 4.470 0.001 0.000 0.241 126 S C 1.846 176.404 174.600 -0.069 0.000 1.000 126 S CA 1.335 59.538 58.200 0.005 0.000 0.964 126 S CB -1.021 62.180 63.200 0.001 0.000 0.763 126 S HN 0.588 nan 8.310 nan 0.000 0.512 127 L N -1.656 119.399 121.223 -0.281 0.000 2.265 127 L HA 0.246 4.587 4.340 0.001 0.000 0.215 127 L C 1.851 178.414 176.870 -0.511 0.000 1.117 127 L CA 1.347 55.924 54.840 -0.437 0.000 0.782 127 L CB -1.458 40.224 42.059 -0.629 0.000 0.914 127 L HN 0.178 nan 8.230 nan 0.000 0.441 128 F N -0.180 119.682 119.950 -0.147 0.000 2.699 128 F HA 0.052 4.580 4.527 0.001 0.000 0.298 128 F C 1.987 177.740 175.800 -0.079 0.000 1.154 128 F CA 0.470 58.416 58.000 -0.091 0.000 1.457 128 F CB -0.484 38.492 39.000 -0.040 0.000 1.106 128 F HN 0.085 nan 8.300 nan 0.000 0.585 129 L N -0.387 120.844 121.223 0.014 0.000 2.046 129 L HA -0.187 4.154 4.340 0.001 0.000 0.208 129 L C 2.223 179.040 176.870 -0.089 0.000 1.077 129 L CA 1.385 56.222 54.840 -0.006 0.000 0.747 129 L CB -0.667 41.395 42.059 0.005 0.000 0.896 129 L HN 0.214 nan 8.230 nan 0.000 0.432 130 V N -4.841 114.897 119.914 -0.294 0.000 3.645 130 V HA 0.500 4.621 4.120 0.001 0.000 0.275 130 V C 0.665 176.616 176.094 -0.240 0.000 1.356 130 V CA 0.049 62.146 62.300 -0.339 0.000 1.051 130 V CB -0.044 31.333 31.823 -0.745 0.000 0.828 130 V HN 0.142 nan 8.190 nan 0.000 0.441 131 A N 1.569 124.257 122.820 -0.221 0.000 2.355 131 A HA 0.713 5.034 4.320 0.001 0.000 0.317 131 A C 0.030 177.649 177.584 0.059 0.000 1.094 131 A CA 0.146 52.111 52.037 -0.121 0.000 0.764 131 A CB 1.464 20.316 19.000 -0.247 0.000 1.230 131 A HN 0.450 nan 8.150 nan 0.000 0.448 132 D N 0.493 120.973 120.400 0.133 0.000 2.369 132 D HA 0.209 4.850 4.640 0.001 0.000 0.211 132 D C 0.456 176.912 176.300 0.261 0.000 1.077 132 D CA 0.112 54.243 54.000 0.217 0.000 0.842 132 D CB 0.297 41.177 40.800 0.132 0.000 0.947 132 D HN 0.478 nan 8.370 nan 0.000 0.509 133 R N -0.468 120.175 120.500 0.237 0.000 2.629 133 R HA 0.589 4.930 4.340 0.001 0.000 0.266 133 R C -2.413 174.060 176.300 0.288 0.000 1.051 133 R CA -0.966 55.266 56.100 0.221 0.000 0.895 133 R CB 2.216 32.493 30.300 -0.038 0.000 1.246 133 R HN -0.028 nan 8.270 nan 0.000 0.459 134 V N 2.831 122.928 119.914 0.305 0.000 2.888 134 V HA 0.481 4.601 4.120 0.001 0.000 0.309 134 V C -1.639 174.721 176.094 0.444 0.000 1.114 134 V CA -0.442 62.076 62.300 0.363 0.000 0.940 134 V CB 2.443 34.383 31.823 0.196 0.000 1.021 134 V HN 0.881 nan 8.190 nan 0.000 0.426 135 Q N 3.649 123.738 119.800 0.481 0.000 2.337 135 Q HA 0.703 5.043 4.340 0.001 0.000 0.266 135 Q C -1.417 174.832 176.000 0.414 0.000 1.023 135 Q CA -0.722 55.348 55.803 0.445 0.000 0.829 135 Q CB 2.695 31.668 28.738 0.391 0.000 1.306 135 Q HN 0.643 nan 8.270 nan 0.000 0.449 136 V N 4.397 124.600 119.914 0.481 0.000 2.357 136 V HA 0.416 4.536 4.120 0.001 0.000 0.284 136 V C -0.437 175.793 176.094 0.227 0.000 1.018 136 V CA -0.459 62.007 62.300 0.276 0.000 0.841 136 V CB 1.014 32.894 31.823 0.095 0.000 0.991 136 V HN 0.645 nan 8.190 nan 0.000 0.437 137 I N 4.079 124.741 120.570 0.153 0.000 2.354 137 I HA 0.556 4.726 4.170 0.001 0.000 0.292 137 I C 0.192 176.357 176.117 0.081 0.000 0.989 137 I CA 0.203 61.583 61.300 0.134 0.000 1.188 137 I CB 1.743 39.810 38.000 0.112 0.000 1.342 137 I HN 0.589 nan 8.210 nan 0.000 0.457 138 S N 5.030 120.785 115.700 0.091 0.000 2.546 138 S HA 0.652 5.122 4.470 0.001 0.000 0.274 138 S C -1.094 173.548 174.600 0.069 0.000 1.121 138 S CA -0.680 57.547 58.200 0.045 0.000 0.887 138 S CB 1.509 64.708 63.200 -0.001 0.000 1.094 138 S HN 0.514 nan 8.310 nan 0.000 0.474 139 K N 2.006 122.426 120.400 0.032 0.000 2.640 139 K HA 0.521 4.842 4.320 0.001 0.000 0.245 139 K C -0.780 175.826 176.600 0.010 0.000 0.962 139 K CA -0.272 56.037 56.287 0.037 0.000 0.896 139 K CB 1.535 34.051 32.500 0.027 0.000 1.147 139 K HN 0.463 nan 8.250 nan 0.000 0.445 140 S N 2.978 118.690 115.700 0.020 0.000 2.616 140 S HA 0.260 4.731 4.470 0.001 0.000 0.277 140 S C 0.655 175.261 174.600 0.010 0.000 1.234 140 S CA -0.517 57.683 58.200 0.001 0.000 1.028 140 S CB 0.650 63.848 63.200 -0.003 0.000 0.988 140 S HN 0.656 nan 8.310 nan 0.000 0.522 141 N N 2.405 121.105 118.700 -0.001 0.000 2.348 141 N HA -0.069 4.672 4.740 0.001 0.000 0.185 141 N C 0.423 175.941 175.510 0.013 0.000 1.019 141 N CA 0.989 54.042 53.050 0.005 0.000 0.880 141 N CB -0.173 38.314 38.487 -0.001 0.000 0.965 141 N HN 0.615 nan 8.380 nan 0.000 0.437 142 D N -0.379 120.029 120.400 0.013 0.000 2.339 142 D HA 0.060 4.700 4.640 0.001 0.000 0.217 142 D C -0.118 176.203 176.300 0.035 0.000 1.050 142 D CA 0.399 54.409 54.000 0.017 0.000 0.856 142 D CB 0.565 41.369 40.800 0.006 0.000 0.922 142 D HN 0.159 nan 8.370 nan 0.000 0.518 143 D N -0.352 120.081 120.400 0.055 0.000 2.677 143 D HA 0.124 4.765 4.640 0.001 0.000 0.298 143 D C -0.428 175.945 176.300 0.121 0.000 1.250 143 D CA -0.444 53.618 54.000 0.103 0.000 0.888 143 D CB 1.649 42.525 40.800 0.125 0.000 1.397 143 D HN -0.353 nan 8.370 nan 0.000 0.461 144 E N 0.249 120.554 120.200 0.176 0.000 2.391 144 E HA 0.113 4.463 4.350 0.001 0.000 0.255 144 E C -0.178 176.473 176.600 0.085 0.000 1.187 144 E CA -0.213 56.230 56.400 0.071 0.000 0.941 144 E CB 0.326 29.999 29.700 -0.045 0.000 1.010 144 E HN 0.332 nan 8.360 nan 0.000 0.458 145 Q N 0.444 120.220 119.800 -0.040 0.000 2.304 145 Q HA 0.170 4.510 4.340 0.001 0.000 0.260 145 Q C -1.366 174.547 176.000 -0.145 0.000 0.965 145 Q CA 0.209 56.006 55.803 -0.011 0.000 0.898 145 Q CB 0.327 29.051 28.738 -0.024 0.000 1.196 145 Q HN 0.339 nan 8.270 nan 0.000 0.402 146 Y N 2.298 122.632 120.300 0.057 0.000 2.576 146 Y HA 0.530 5.081 4.550 0.001 0.000 0.346 146 Y C -0.581 175.387 175.900 0.112 0.000 1.018 146 Y CA -0.903 57.248 58.100 0.085 0.000 1.050 146 Y CB 1.668 40.182 38.460 0.091 0.000 1.280 146 Y HN 0.470 nan 8.280 nan 0.000 0.474 147 I N 1.407 122.167 120.570 0.318 0.000 2.410 147 I HA 0.183 4.354 4.170 0.001 0.000 0.286 147 I C -1.314 175.020 176.117 0.360 0.000 1.009 147 I CA -0.472 60.998 61.300 0.284 0.000 1.111 147 I CB 1.183 39.305 38.000 0.204 0.000 1.262 147 I HN 0.547 nan 8.210 nan 0.000 0.443 148 W N 7.498 128.894 121.300 0.160 0.000 2.390 148 W HA 0.525 5.185 4.660 0.001 0.000 0.312 148 W C -0.334 176.309 176.519 0.206 0.000 1.123 148 W CA -0.150 57.296 57.345 0.168 0.000 1.202 148 W CB 1.030 30.513 29.460 0.039 0.000 1.251 148 W HN 0.474 nan 8.180 nan 0.000 0.511 149 E N 4.288 124.330 120.200 -0.264 0.000 2.314 149 E HA 0.529 4.879 4.350 0.001 0.000 0.272 149 E C -1.671 174.647 176.600 -0.471 0.000 0.884 149 E CA -0.729 55.559 56.400 -0.186 0.000 0.753 149 E CB 2.072 31.764 29.700 -0.015 0.000 1.213 149 E HN 0.266 nan 8.360 nan 0.000 0.432 150 S N 2.238 117.818 115.700 -0.201 0.000 2.536 150 S HA 0.312 4.783 4.470 0.001 0.000 0.271 150 S C -1.057 173.685 174.600 0.235 0.000 1.134 150 S CA -0.752 57.470 58.200 0.037 0.000 0.897 150 S CB 0.842 64.182 63.200 0.234 0.000 1.094 150 S HN 0.637 nan 8.310 nan 0.000 0.473 151 N N 2.620 121.424 118.700 0.172 0.000 2.338 151 N HA 0.326 5.067 4.740 0.001 0.000 0.251 151 N C 0.591 176.122 175.510 0.036 0.000 1.199 151 N CA 0.291 53.435 53.050 0.157 0.000 0.879 151 N CB 0.285 38.806 38.487 0.057 0.000 1.159 151 N HN 1.302 nan 8.380 nan 0.000 0.514 152 A N -1.805 120.953 122.820 -0.103 0.000 2.979 152 A HA -0.102 4.219 4.320 0.001 0.000 0.260 152 A C 0.936 178.370 177.584 -0.250 0.000 1.282 152 A CA 1.050 52.794 52.037 -0.490 0.000 0.971 152 A CB -2.142 16.321 19.000 -0.894 0.000 1.124 152 A HN 0.756 nan 8.150 nan 0.000 0.826 153 G N -1.937 106.824 108.800 -0.065 0.000 2.535 153 G HA2 0.524 4.485 3.960 0.001 0.000 0.282 153 G HA3 0.524 4.485 3.960 0.001 0.000 0.282 153 G C 1.189 176.136 174.900 0.077 0.000 1.350 153 G CA 0.034 45.129 45.100 -0.009 0.000 1.039 153 G HN 1.352 nan 8.290 nan 0.000 0.509 154 G N -1.022 107.848 108.800 0.117 0.000 2.650 154 G HA2 0.269 4.229 3.960 0.001 0.000 0.214 154 G HA3 0.269 4.229 3.960 0.001 0.000 0.214 154 G C 0.857 175.994 174.900 0.396 0.000 1.136 154 G CA 1.257 46.496 45.100 0.231 0.000 0.789 154 G HN 1.004 nan 8.290 nan 0.000 0.536 155 S N -0.412 115.464 115.700 0.294 0.000 2.600 155 S HA 0.805 5.276 4.470 0.001 0.000 0.300 155 S C -0.699 174.012 174.600 0.185 0.000 1.087 155 S CA -1.081 57.201 58.200 0.137 0.000 0.965 155 S CB 2.021 65.203 63.200 -0.029 0.000 1.089 155 S HN 0.466 nan 8.310 nan 0.000 0.496 156 F N -0.795 119.073 119.950 -0.137 0.000 2.611 156 F HA 0.895 5.422 4.527 0.001 0.000 0.324 156 F C -0.316 175.373 175.800 -0.184 0.000 1.061 156 F CA -0.813 57.006 58.000 -0.301 0.000 0.954 156 F CB 1.305 39.859 39.000 -0.743 0.000 1.301 156 F HN 0.760 nan 8.300 nan 0.000 0.482 157 T N -0.533 113.997 114.554 -0.040 0.000 2.912 157 T HA 0.812 5.162 4.350 0.001 0.000 0.288 157 T C -1.294 173.513 174.700 0.177 0.000 1.030 157 T CA -0.824 61.295 62.100 0.032 0.000 1.020 157 T CB 1.679 70.546 68.868 -0.001 0.000 1.056 157 T HN 0.717 nan 8.240 nan 0.000 0.480 158 V N 1.885 121.983 119.914 0.306 0.000 2.638 158 V HA 0.701 4.822 4.120 0.001 0.000 0.306 158 V C -0.404 175.885 176.094 0.326 0.000 1.052 158 V CA -0.620 61.895 62.300 0.358 0.000 0.885 158 V CB 2.093 34.154 31.823 0.396 0.000 0.999 158 V HN 1.222 nan 8.190 nan 0.000 0.424 159 T N 4.828 119.583 114.554 0.336 0.000 2.916 159 T HA 0.481 4.831 4.350 0.001 0.000 0.298 159 T C -0.713 174.123 174.700 0.227 0.000 1.031 159 T CA -0.517 61.735 62.100 0.253 0.000 0.993 159 T CB 1.831 70.784 68.868 0.140 0.000 1.045 159 T HN 0.497 nan 8.240 nan 0.000 0.454 160 L N 3.007 124.259 121.223 0.049 0.000 2.499 160 L HA 0.243 4.583 4.340 0.001 0.000 0.273 160 L C 0.137 176.886 176.870 -0.201 0.000 1.195 160 L CA 0.196 54.794 54.840 -0.403 0.000 0.882 160 L CB 0.174 42.066 42.059 -0.277 0.000 1.133 160 L HN 0.562 nan 8.230 nan 0.000 0.483 161 D N 4.592 124.849 120.400 -0.239 0.000 2.365 161 D HA 0.106 4.747 4.640 0.001 0.000 0.237 161 D C -0.102 176.156 176.300 -0.069 0.000 1.190 161 D CA 0.172 54.122 54.000 -0.084 0.000 0.867 161 D CB 0.534 41.307 40.800 -0.045 0.000 1.050 161 D HN 0.698 nan 8.370 nan 0.000 0.491 162 E N 2.269 122.449 120.200 -0.034 0.000 2.651 162 E HA 0.072 4.422 4.350 0.001 0.000 0.208 162 E C 1.060 177.660 176.600 0.000 0.000 0.997 162 E CA -0.018 56.369 56.400 -0.022 0.000 1.020 162 E CB 0.941 30.628 29.700 -0.022 0.000 1.052 162 E HN 0.407 nan 8.360 nan 0.000 0.465 163 V N -3.502 116.419 119.914 0.012 0.000 3.497 163 V HA 0.311 4.432 4.120 0.001 0.000 0.272 163 V C 0.371 176.485 176.094 0.034 0.000 1.474 163 V CA -0.390 61.926 62.300 0.026 0.000 1.025 163 V CB 0.366 32.212 31.823 0.038 0.000 0.820 163 V HN -0.001 nan 8.190 nan 0.000 0.437 164 N N 2.047 120.768 118.700 0.035 0.000 2.432 164 N HA 0.353 5.093 4.740 0.001 0.000 0.292 164 N C -0.506 175.023 175.510 0.031 0.000 1.193 164 N CA -0.348 52.728 53.050 0.042 0.000 0.878 164 N CB 1.730 40.251 38.487 0.056 0.000 1.252 164 N HN 0.705 nan 8.380 nan 0.000 0.520 165 E N 0.607 120.827 120.200 0.033 0.000 2.437 165 E HA 0.017 4.368 4.350 0.001 0.000 0.263 165 E C -0.431 176.187 176.600 0.030 0.000 1.030 165 E CA -0.169 56.248 56.400 0.029 0.000 0.934 165 E CB 0.605 30.323 29.700 0.031 0.000 0.943 165 E HN 0.136 nan 8.360 nan 0.000 0.444 166 R N 2.332 122.848 120.500 0.025 0.000 2.489 166 R HA 0.206 4.547 4.340 0.001 0.000 0.287 166 R C 0.222 176.545 176.300 0.037 0.000 1.053 166 R CA -0.218 55.897 56.100 0.025 0.000 1.036 166 R CB -0.261 30.050 30.300 0.020 0.000 0.966 166 R HN 0.649 nan 8.270 nan 0.000 0.432 167 I N -1.278 119.314 120.570 0.037 0.000 2.412 167 I HA 0.402 4.573 4.170 0.001 0.000 0.296 167 I C 1.144 177.283 176.117 0.037 0.000 0.987 167 I CA -0.657 60.671 61.300 0.048 0.000 1.180 167 I CB 1.954 39.978 38.000 0.041 0.000 1.340 167 I HN 0.511 nan 8.210 nan 0.000 0.455 168 G N 5.712 114.541 108.800 0.047 0.000 2.421 168 G HA2 -0.087 3.873 3.960 0.001 0.000 0.216 168 G HA3 -0.087 3.873 3.960 0.001 0.000 0.216 168 G C 0.738 175.648 174.900 0.015 0.000 1.171 168 G CA 0.359 45.480 45.100 0.035 0.000 0.775 168 G HN 0.773 nan 8.290 nan 0.000 0.543 169 R N -1.906 118.594 120.500 0.000 0.000 2.604 169 R HA 0.505 4.845 4.340 0.001 0.000 0.261 169 R C -0.268 175.992 176.300 -0.067 0.000 1.080 169 R CA 0.284 56.367 56.100 -0.028 0.000 0.917 169 R CB 0.805 31.084 30.300 -0.036 0.000 1.252 169 R HN 0.820 nan 8.270 nan 0.000 0.456 170 G N 0.862 109.618 108.800 -0.073 0.000 2.297 170 G HA2 -0.019 3.942 3.960 0.001 0.000 0.209 170 G HA3 -0.019 3.942 3.960 0.001 0.000 0.209 170 G C -1.440 173.413 174.900 -0.078 0.000 1.267 170 G CA -0.315 44.717 45.100 -0.112 0.000 1.127 170 G HN 0.629 nan 8.290 nan 0.000 0.498 171 T N 0.214 114.715 114.554 -0.088 0.000 2.956 171 T HA 0.638 4.989 4.350 0.001 0.000 0.312 171 T C -0.541 174.142 174.700 -0.029 0.000 1.151 171 T CA -0.346 61.720 62.100 -0.056 0.000 1.024 171 T CB 1.599 70.411 68.868 -0.093 0.000 1.140 171 T HN 0.664 nan 8.240 nan 0.000 0.473 172 I N 2.886 123.463 120.570 0.012 0.000 2.406 172 I HA 0.381 4.551 4.170 0.001 0.000 0.290 172 I C -0.973 175.176 176.117 0.054 0.000 0.999 172 I CA -0.929 60.392 61.300 0.034 0.000 1.124 172 I CB 1.577 39.609 38.000 0.052 0.000 1.289 172 I HN 0.304 nan 8.210 nan 0.000 0.441 173 L N 6.965 128.219 121.223 0.052 0.000 2.260 173 L HA 0.368 4.709 4.340 0.001 0.000 0.289 173 L C 0.301 177.207 176.870 0.060 0.000 1.057 173 L CA 0.115 55.006 54.840 0.085 0.000 0.811 173 L CB 0.686 42.796 42.059 0.085 0.000 1.184 173 L HN 0.470 nan 8.230 nan 0.000 0.429 174 R N 5.141 125.691 120.500 0.083 0.000 2.247 174 R HA 0.474 4.815 4.340 0.001 0.000 0.329 174 R C -1.342 174.940 176.300 -0.030 0.000 1.014 174 R CA -0.528 55.566 56.100 -0.009 0.000 0.907 174 R CB 0.372 30.677 30.300 0.007 0.000 1.146 174 R HN 0.584 nan 8.270 nan 0.000 0.499 175 L N 5.383 126.534 121.223 -0.119 0.000 2.276 175 L HA 0.375 4.715 4.340 0.001 0.000 0.286 175 L C -0.614 176.119 176.870 -0.229 0.000 1.061 175 L CA -0.568 54.210 54.840 -0.104 0.000 0.807 175 L CB 0.770 42.748 42.059 -0.135 0.000 1.177 175 L HN 0.509 nan 8.230 nan 0.000 0.429 176 F N 3.990 123.922 119.950 -0.030 0.000 2.335 176 F HA 0.359 4.886 4.527 0.001 0.000 0.365 176 F C 0.416 176.199 175.800 -0.028 0.000 1.122 176 F CA -0.389 57.608 58.000 -0.007 0.000 1.151 176 F CB 0.486 39.499 39.000 0.022 0.000 1.282 176 F HN 0.264 nan 8.300 nan 0.000 0.513 177 L N 3.701 124.959 121.223 0.058 0.000 2.439 177 L HA 0.211 4.552 4.340 0.001 0.000 0.269 177 L C 0.598 177.501 176.870 0.055 0.000 1.179 177 L CA -0.571 54.277 54.840 0.013 0.000 0.828 177 L CB 0.554 42.616 42.059 0.005 0.000 1.106 177 L HN 0.498 nan 8.230 nan 0.000 0.467 178 K N 1.281 121.701 120.400 0.033 0.000 2.355 178 K HA -0.031 4.290 4.320 0.001 0.000 0.270 178 K C 0.416 177.044 176.600 0.047 0.000 1.003 178 K CA -0.473 55.842 56.287 0.046 0.000 0.957 178 K CB 0.571 33.093 32.500 0.037 0.000 0.939 178 K HN 0.460 nan 8.250 nan 0.000 0.482 179 D N 1.637 122.064 120.400 0.045 0.000 2.271 179 D HA -0.172 4.468 4.640 0.001 0.000 0.207 179 D C 1.011 177.330 176.300 0.032 0.000 0.983 179 D CA 1.343 55.366 54.000 0.038 0.000 0.878 179 D CB 0.038 40.858 40.800 0.033 0.000 0.920 179 D HN 0.619 nan 8.370 nan 0.000 0.479 180 D N -0.890 119.531 120.400 0.035 0.000 2.339 180 D HA -0.059 4.581 4.640 0.001 0.000 0.217 180 D C 0.791 177.116 176.300 0.042 0.000 1.050 180 D CA 0.137 54.156 54.000 0.032 0.000 0.856 180 D CB 0.224 41.044 40.800 0.032 0.000 0.922 180 D HN 0.078 nan 8.370 nan 0.000 0.518 181 Q N 0.476 120.310 119.800 0.056 0.000 2.157 181 Q HA 0.263 4.604 4.340 0.001 0.000 0.229 181 Q C 1.792 177.853 176.000 0.101 0.000 0.827 181 Q CA -0.142 55.724 55.803 0.104 0.000 1.055 181 Q CB 1.115 29.927 28.738 0.123 0.000 1.157 181 Q HN 0.384 nan 8.270 nan 0.000 0.482 182 L N 0.790 122.038 121.223 0.040 0.000 2.549 182 L HA -0.124 4.217 4.340 0.001 0.000 0.229 182 L C 2.238 179.104 176.870 -0.006 0.000 1.158 182 L CA 0.874 55.732 54.840 0.030 0.000 0.842 182 L CB -0.297 41.773 42.059 0.018 0.000 0.952 182 L HN 0.329 nan 8.230 nan 0.000 0.452 183 E N 0.352 120.501 120.200 -0.085 0.000 2.153 183 E HA -0.261 4.090 4.350 0.001 0.000 0.194 183 E C 1.445 177.915 176.600 -0.217 0.000 0.988 183 E CA 1.336 57.618 56.400 -0.197 0.000 0.811 183 E CB -0.467 29.037 29.700 -0.327 0.000 0.746 183 E HN 0.532 nan 8.360 nan 0.000 0.466 184 Y N 0.886 121.225 120.300 0.064 0.000 2.632 184 Y HA 0.073 4.624 4.550 0.001 0.000 0.301 184 Y C 1.689 177.634 175.900 0.075 0.000 1.172 184 Y CA 0.280 58.444 58.100 0.106 0.000 1.328 184 Y CB 0.022 38.599 38.460 0.195 0.000 1.016 184 Y HN 0.040 nan 8.280 nan 0.000 0.529 185 L N -0.598 120.696 121.223 0.119 0.000 2.567 185 L HA 0.065 4.406 4.340 0.001 0.000 0.225 185 L C 0.214 177.110 176.870 0.045 0.000 1.119 185 L CA 0.217 55.100 54.840 0.073 0.000 0.871 185 L CB 0.085 42.168 42.059 0.041 0.000 1.036 185 L HN -0.047 nan 8.230 nan 0.000 0.459 186 E N 0.286 120.504 120.200 0.029 0.000 2.200 186 E HA 0.022 4.372 4.350 0.001 0.000 0.283 186 E C 0.832 177.444 176.600 0.020 0.000 1.015 186 E CA -0.018 56.387 56.400 0.008 0.000 0.819 186 E CB 1.329 31.015 29.700 -0.023 0.000 1.081 186 E HN 0.054 nan 8.360 nan 0.000 0.397 187 E N 3.878 124.087 120.200 0.016 0.000 2.070 187 E HA -0.346 4.004 4.350 0.001 0.000 0.197 187 E C 1.457 178.066 176.600 0.015 0.000 1.004 187 E CA 1.667 58.078 56.400 0.017 0.000 0.805 187 E CB 0.193 29.899 29.700 0.009 0.000 0.744 187 E HN 0.419 nan 8.360 nan 0.000 0.451 188 K N 0.172 120.575 120.400 0.005 0.000 2.026 188 K HA -0.234 4.086 4.320 0.001 0.000 0.208 188 K C 2.392 178.996 176.600 0.006 0.000 1.048 188 K CA 1.513 57.801 56.287 0.002 0.000 0.929 188 K CB -0.125 32.372 32.500 -0.006 0.000 0.713 188 K HN -0.088 nan 8.250 nan 0.000 0.439 189 R N 1.204 121.703 120.500 -0.001 0.000 2.096 189 R HA -0.091 4.249 4.340 0.001 0.000 0.240 189 R C 2.015 178.354 176.300 0.065 0.000 1.139 189 R CA 1.822 57.921 56.100 -0.001 0.000 0.952 189 R CB -0.628 29.625 30.300 -0.077 0.000 0.854 189 R HN 0.331 nan 8.270 nan 0.000 0.436 190 I N 0.374 120.993 120.570 0.081 0.000 2.179 190 I HA -0.298 3.872 4.170 0.001 0.000 0.242 190 I C 2.115 178.267 176.117 0.058 0.000 1.088 190 I CA 1.657 63.018 61.300 0.102 0.000 1.357 190 I CB -0.279 37.776 38.000 0.092 0.000 1.051 190 I HN 0.172 nan 8.210 nan 0.000 0.409 191 K N 0.379 120.800 120.400 0.035 0.000 2.097 191 K HA -0.218 4.103 4.320 0.001 0.000 0.206 191 K C 2.096 178.704 176.600 0.013 0.000 1.049 191 K CA 1.250 57.547 56.287 0.017 0.000 0.933 191 K CB -0.231 32.272 32.500 0.006 0.000 0.717 191 K HN 0.342 nan 8.250 nan 0.000 0.442 192 E N 1.188 121.400 120.200 0.021 0.000 2.077 192 E HA -0.177 4.174 4.350 0.001 0.000 0.193 192 E C 1.924 178.544 176.600 0.034 0.000 0.989 192 E CA 1.267 57.678 56.400 0.018 0.000 0.800 192 E CB 0.157 29.870 29.700 0.021 0.000 0.746 192 E HN 0.064 nan 8.360 nan 0.000 0.452 193 V N 1.708 121.666 119.914 0.074 0.000 2.379 193 V HA -0.232 3.889 4.120 0.001 0.000 0.245 193 V C 2.528 178.668 176.094 0.076 0.000 1.044 193 V CA 1.046 63.414 62.300 0.113 0.000 1.036 193 V CB -0.371 31.538 31.823 0.143 0.000 0.664 193 V HN 0.324 nan 8.190 nan 0.000 0.453 194 I N 0.981 121.568 120.570 0.029 0.000 2.226 194 I HA -0.241 3.930 4.170 0.001 0.000 0.245 194 I C 2.914 179.020 176.117 -0.018 0.000 1.100 194 I CA 2.281 63.584 61.300 0.006 0.000 1.374 194 I CB -1.501 36.498 38.000 -0.002 0.000 1.057 194 I HN 0.422 nan 8.210 nan 0.000 0.413 195 K N 0.957 121.336 120.400 -0.035 0.000 2.097 195 K HA -0.146 4.175 4.320 0.001 0.000 0.206 195 K C 2.211 178.743 176.600 -0.114 0.000 1.049 195 K CA 1.134 57.378 56.287 -0.072 0.000 0.933 195 K CB -0.826 31.636 32.500 -0.063 0.000 0.717 195 K HN 0.344 nan 8.250 nan 0.000 0.442 196 R N -0.842 119.574 120.500 -0.140 0.000 2.081 196 R HA -0.070 4.270 4.340 0.001 0.000 0.235 196 R C 1.778 177.827 176.300 -0.418 0.000 1.131 196 R CA 1.669 57.580 56.100 -0.315 0.000 0.960 196 R CB -0.095 29.941 30.300 -0.440 0.000 0.856 196 R HN 0.668 nan 8.270 nan 0.000 0.436 197 H N -2.213 116.838 119.070 -0.032 0.000 3.046 197 H HA 0.266 4.822 4.556 0.001 0.000 0.262 197 H C 0.339 175.653 175.328 -0.024 0.000 1.044 197 H CA 0.133 56.167 56.048 -0.024 0.000 1.209 197 H CB 1.083 30.824 29.762 -0.035 0.000 1.507 197 H HN -0.036 nan 8.280 nan 0.000 0.507 198 S N 1.017 116.746 115.700 0.047 0.000 2.525 198 S HA 0.052 4.522 4.470 0.001 0.000 0.242 198 S C 1.475 176.046 174.600 -0.049 0.000 1.164 198 S CA -0.247 57.965 58.200 0.020 0.000 1.154 198 S CB 1.139 64.351 63.200 0.020 0.000 0.875 198 S HN 0.415 nan 8.310 nan 0.000 0.482 199 E N 1.211 121.331 120.200 -0.134 0.000 2.051 199 E HA -0.099 4.251 4.350 0.001 0.000 0.192 199 E C -0.271 176.059 176.600 -0.449 0.000 0.991 199 E CA 1.269 57.450 56.400 -0.364 0.000 0.799 199 E CB 0.055 29.386 29.700 -0.614 0.000 0.748 199 E HN 0.573 nan 8.360 nan 0.000 0.449 200 F N 1.294 121.241 119.950 -0.007 0.000 2.899 200 F HA 0.247 4.774 4.527 0.001 0.000 0.308 200 F C -0.543 175.248 175.800 -0.015 0.000 1.221 200 F CA -0.742 57.248 58.000 -0.017 0.000 1.265 200 F CB 0.935 39.924 39.000 -0.018 0.000 1.253 200 F HN -0.200 nan 8.300 nan 0.000 0.534 201 V N 1.175 121.132 119.914 0.072 0.000 2.498 201 V HA 0.275 4.395 4.120 0.001 0.000 0.279 201 V C 1.060 177.158 176.094 0.007 0.000 1.048 201 V CA -0.075 62.270 62.300 0.075 0.000 0.967 201 V CB 1.346 33.220 31.823 0.086 0.000 0.988 201 V HN 0.548 nan 8.190 nan 0.000 0.473 202 A N 4.311 127.064 122.820 -0.110 0.000 2.208 202 A HA 0.186 4.506 4.320 0.001 0.000 0.209 202 A C 0.428 177.721 177.584 -0.486 0.000 1.161 202 A CA 0.605 52.435 52.037 -0.344 0.000 0.782 202 A CB -0.162 18.515 19.000 -0.538 0.000 0.816 202 A HN 0.724 nan 8.150 nan 0.000 0.477 203 Y N -0.253 120.067 120.300 0.033 0.000 2.487 203 Y HA 0.476 5.027 4.550 0.001 0.000 0.337 203 Y C -2.152 173.775 175.900 0.046 0.000 1.076 203 Y CA -3.018 55.105 58.100 0.039 0.000 1.115 203 Y CB 0.773 39.250 38.460 0.027 0.000 1.235 203 Y HN -0.019 nan 8.280 nan 0.000 0.468 204 P HA 0.091 nan 4.420 nan 0.000 0.264 204 P C -0.677 176.721 177.300 0.163 0.000 1.193 204 P CA 0.521 63.710 63.100 0.148 0.000 0.763 204 P CB 0.581 32.367 31.700 0.143 0.000 0.810 205 I N 3.502 124.136 120.570 0.106 0.000 2.306 205 I HA 0.183 4.353 4.170 0.001 0.000 0.288 205 I C 0.716 176.873 176.117 0.067 0.000 1.036 205 I CA -0.400 60.955 61.300 0.092 0.000 1.221 205 I CB 0.594 38.629 38.000 0.059 0.000 1.385 205 I HN 0.196 nan 8.210 nan 0.000 0.472 206 Q N 5.232 125.078 119.800 0.077 0.000 2.243 206 Q HA 0.528 4.869 4.340 0.001 0.000 0.252 206 Q C -1.004 175.013 176.000 0.028 0.000 0.909 206 Q CA -0.778 55.044 55.803 0.033 0.000 0.922 206 Q CB 2.572 31.307 28.738 -0.005 0.000 1.215 206 Q HN 0.414 nan 8.270 nan 0.000 0.427 207 L N 2.928 124.158 121.223 0.012 0.000 2.333 207 L HA 0.434 4.775 4.340 0.001 0.000 0.280 207 L C -1.343 175.528 176.870 0.001 0.000 1.004 207 L CA -0.640 54.208 54.840 0.013 0.000 0.820 207 L CB 1.833 43.902 42.059 0.015 0.000 1.247 207 L HN 0.393 nan 8.230 nan 0.000 0.416 208 V N 6.206 126.121 119.914 0.002 0.000 2.364 208 V HA 0.487 4.608 4.120 0.001 0.000 0.272 208 V C -0.198 175.895 176.094 -0.001 0.000 1.036 208 V CA -0.479 61.817 62.300 -0.007 0.000 0.880 208 V CB 1.352 33.169 31.823 -0.009 0.000 0.991 208 V HN 0.560 nan 8.190 nan 0.000 0.460 209 V N 3.926 123.837 119.914 -0.004 0.000 2.555 209 V HA 0.497 4.618 4.120 0.001 0.000 0.302 209 V C 0.200 176.292 176.094 -0.004 0.000 1.038 209 V CA -0.483 61.816 62.300 -0.001 0.000 0.887 209 V CB 2.277 34.099 31.823 -0.002 0.000 0.991 209 V HN 0.855 nan 8.190 nan 0.000 0.434 210 T N 3.948 118.501 114.554 -0.002 0.000 2.767 210 T HA 0.708 5.059 4.350 0.001 0.000 0.284 210 T C 0.070 174.769 174.700 -0.002 0.000 0.973 210 T CA -0.521 61.578 62.100 -0.003 0.000 0.996 210 T CB 1.203 70.070 68.868 -0.001 0.000 0.927 210 T HN 0.927 nan 8.240 nan 0.000 0.456 211 K N 2.248 122.646 120.400 -0.003 0.000 2.397 211 K HA 0.559 4.880 4.320 0.001 0.000 0.253 211 K C -0.398 176.200 176.600 -0.003 0.000 0.932 211 K CA -0.968 55.317 56.287 -0.003 0.000 0.795 211 K CB 1.220 33.718 32.500 -0.004 0.000 1.159 211 K HN 0.835 nan 8.250 nan 0.000 0.424 212 E N 1.235 121.434 120.200 -0.002 0.000 2.360 212 E HA 0.304 4.654 4.350 0.001 0.000 0.269 212 E C -0.570 176.029 176.600 -0.002 0.000 1.022 212 E CA -0.380 56.020 56.400 -0.001 0.000 0.887 212 E CB 0.912 30.611 29.700 -0.001 0.000 0.990 212 E HN 0.398 nan 8.360 nan 0.000 0.426 213 V N 3.205 123.118 119.914 -0.002 0.000 2.461 213 V HA 0.573 4.693 4.120 0.001 0.000 0.275 213 V C 0.535 176.628 176.094 -0.002 0.000 1.047 213 V CA 0.731 63.030 62.300 -0.002 0.000 0.955 213 V CB 0.333 32.155 31.823 -0.002 0.000 0.988 213 V HN 0.881 nan 8.190 nan 0.000 0.471 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.351 4.350 0.001 0.000 0.291 214 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440