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 1jvp_1_P DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.221 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 E N 0.819 120.975 120.200 -0.074 0.000 2.516 2 E HA 0.113 4.466 4.350 0.005 0.000 0.199 2 E C 0.555 177.093 176.600 -0.102 0.000 1.069 2 E CA 0.408 56.767 56.400 -0.068 0.000 0.876 2 E CB -0.274 29.392 29.700 -0.057 0.000 0.843 2 E HN 0.450 nan 8.360 nan 0.000 0.530 3 N N -0.239 118.375 118.700 -0.144 0.000 2.461 3 N HA 0.023 4.766 4.740 0.005 0.000 0.188 3 N C -0.772 174.356 175.510 -0.637 0.000 1.134 3 N CA 0.367 53.202 53.050 -0.358 0.000 0.878 3 N CB 0.255 38.487 38.487 -0.425 0.000 0.972 3 N HN 0.090 nan 8.380 nan 0.000 0.456 4 F N 0.053 119.930 119.950 -0.123 0.000 2.551 4 F HA 0.340 4.869 4.527 0.005 0.000 0.316 4 F C 0.392 176.124 175.800 -0.114 0.000 1.089 4 F CA -0.977 56.955 58.000 -0.113 0.000 0.915 4 F CB 1.763 40.685 39.000 -0.129 0.000 1.186 4 F HN -0.283 nan 8.300 nan 0.000 0.456 5 Q N 3.796 123.647 119.800 0.085 0.000 2.372 5 Q HA 0.293 4.636 4.340 0.005 0.000 0.259 5 Q C -1.014 174.993 176.000 0.012 0.000 0.993 5 Q CA -0.725 55.086 55.803 0.013 0.000 0.854 5 Q CB 0.978 29.708 28.738 -0.013 0.000 1.231 5 Q HN 0.584 nan 8.270 nan 0.000 0.462 6 K N 3.328 123.703 120.400 -0.041 0.000 2.363 6 K HA 0.069 4.392 4.320 0.005 0.000 0.289 6 K C 0.601 177.192 176.600 -0.016 0.000 1.063 6 K CA -0.288 55.957 56.287 -0.070 0.000 0.967 6 K CB 1.124 33.478 32.500 -0.244 0.000 0.987 6 K HN 0.505 nan 8.250 nan 0.000 0.473 7 V N 2.718 122.639 119.914 0.013 0.000 2.300 7 V HA -0.130 3.993 4.120 0.005 0.000 0.241 7 V C 0.703 176.833 176.094 0.061 0.000 1.034 7 V CA 1.190 63.497 62.300 0.012 0.000 1.021 7 V CB -0.393 31.407 31.823 -0.038 0.000 0.662 7 V HN 0.908 nan 8.190 nan 0.000 0.458 8 E N -0.034 120.237 120.200 0.118 0.000 2.401 8 E HA 0.308 4.661 4.350 0.005 0.000 0.280 8 E C -1.017 175.712 176.600 0.214 0.000 1.039 8 E CA -0.903 55.591 56.400 0.157 0.000 0.814 8 E CB 1.599 31.348 29.700 0.081 0.000 1.275 8 E HN 0.159 nan 8.360 nan 0.000 0.448 9 K N 3.089 123.564 120.400 0.126 0.000 2.349 9 K HA 0.222 4.545 4.320 0.005 0.000 0.289 9 K C 0.711 177.258 176.600 -0.088 0.000 1.064 9 K CA -0.323 55.858 56.287 -0.176 0.000 0.947 9 K CB 0.283 32.589 32.500 -0.324 0.000 1.007 9 K HN 0.640 nan 8.250 nan 0.000 0.478 10 I N 1.062 121.592 120.570 -0.067 0.000 3.861 10 I HA 0.406 4.579 4.170 0.005 0.000 0.329 10 I C 0.449 176.537 176.117 -0.048 0.000 1.321 10 I CA -0.430 60.870 61.300 0.001 0.000 1.126 10 I CB -0.075 37.990 38.000 0.107 0.000 1.018 10 I HN 0.734 nan 8.210 nan 0.000 0.407 11 G N 1.082 109.813 108.800 -0.115 0.000 2.356 11 G HA2 0.246 4.209 3.960 0.005 0.000 0.300 11 G HA3 0.246 4.209 3.960 0.005 0.000 0.300 11 G C -1.949 172.867 174.900 -0.141 0.000 1.331 11 G CA -0.686 44.350 45.100 -0.106 0.000 0.905 11 G HN 0.296 nan 8.290 nan 0.000 0.587 12 E N -1.126 119.014 120.200 -0.099 0.000 2.354 12 E HA 0.581 4.934 4.350 0.005 0.000 0.283 12 E C -0.108 176.457 176.600 -0.059 0.000 0.938 12 E CA -0.293 56.054 56.400 -0.087 0.000 0.777 12 E CB 1.800 31.447 29.700 -0.088 0.000 1.222 12 E HN 1.154 nan 8.360 nan 0.000 0.423 13 G N 0.400 109.179 108.800 -0.035 0.000 3.140 13 G HA2 0.345 4.308 3.960 0.005 0.000 0.271 13 G HA3 0.345 4.308 3.960 0.005 0.000 0.271 13 G C 0.198 175.078 174.900 -0.034 0.000 1.370 13 G CA -0.241 44.841 45.100 -0.030 0.000 1.014 13 G HN 0.425 nan 8.290 nan 0.000 0.541 14 T N -0.570 113.941 114.554 -0.072 0.000 3.057 14 T HA 0.075 4.428 4.350 0.005 0.000 0.254 14 T C 1.204 175.891 174.700 -0.022 0.000 1.094 14 T CA 0.746 62.791 62.100 -0.092 0.000 1.088 14 T CB -0.127 68.633 68.868 -0.179 0.000 0.934 14 T HN 0.425 nan 8.240 nan 0.000 0.497 15 Y N 1.405 121.699 120.300 -0.009 0.000 2.461 15 Y HA 0.412 4.965 4.550 0.005 0.000 0.277 15 Y C 1.383 177.234 175.900 -0.082 0.000 1.182 15 Y CA -0.625 57.455 58.100 -0.033 0.000 1.276 15 Y CB 0.511 39.038 38.460 0.113 0.000 1.087 15 Y HN 0.344 nan 8.280 nan 0.000 0.519 16 G N -0.290 108.567 108.800 0.095 0.000 2.339 16 G HA2 0.081 4.044 3.960 0.005 0.000 0.381 16 G HA3 0.081 4.044 3.960 0.005 0.000 0.381 16 G C -1.904 173.016 174.900 0.033 0.000 1.400 16 G CA -1.183 43.941 45.100 0.041 0.000 1.002 16 G HN -0.163 nan 8.290 nan 0.000 0.633 17 V N -0.180 119.752 119.914 0.031 0.000 2.539 17 V HA 0.664 4.787 4.120 0.005 0.000 0.292 17 V C 0.459 176.538 176.094 -0.025 0.000 1.045 17 V CA -0.685 61.591 62.300 -0.039 0.000 0.945 17 V CB 1.554 33.343 31.823 -0.056 0.000 0.993 17 V HN 0.805 nan 8.190 nan 0.000 0.464 18 V N 4.753 124.585 119.914 -0.137 0.000 2.459 18 V HA 0.520 4.643 4.120 0.005 0.000 0.295 18 V C -1.013 174.975 176.094 -0.177 0.000 1.029 18 V CA -0.661 61.614 62.300 -0.042 0.000 0.874 18 V CB 1.364 33.188 31.823 0.002 0.000 0.985 18 V HN 0.743 nan 8.190 nan 0.000 0.438 19 Y N 2.188 122.531 120.300 0.071 0.000 2.524 19 Y HA 0.494 5.046 4.550 0.003 0.000 0.344 19 Y C 0.239 176.165 175.900 0.045 0.000 1.012 19 Y CA -0.919 57.212 58.100 0.052 0.000 1.068 19 Y CB 1.884 40.364 38.460 0.034 0.000 1.249 19 Y HN 0.478 nan 8.280 nan 0.000 0.468 20 K N 2.071 122.583 120.400 0.187 0.000 2.258 20 K HA 0.777 5.101 4.320 0.005 0.000 0.284 20 K C -1.150 175.443 176.600 -0.011 0.000 1.051 20 K CA -0.165 56.118 56.287 -0.005 0.000 0.923 20 K CB 0.413 32.821 32.500 -0.153 0.000 1.046 20 K HN 0.807 nan 8.250 nan 0.000 0.474 21 A N 4.278 127.069 122.820 -0.048 0.000 2.515 21 A HA 0.553 4.876 4.320 0.005 0.000 0.296 21 A C -1.380 176.232 177.584 0.046 0.000 1.094 21 A CA -0.922 51.123 52.037 0.013 0.000 0.718 21 A CB 1.523 20.544 19.000 0.035 0.000 1.307 21 A HN 0.831 nan 8.150 nan 0.000 0.408 22 R N 1.343 121.899 120.500 0.094 0.000 2.494 22 R HA 0.268 4.611 4.340 0.005 0.000 0.305 22 R C -0.741 175.627 176.300 0.113 0.000 0.959 22 R CA -0.676 55.471 56.100 0.078 0.000 0.864 22 R CB 0.902 31.202 30.300 -0.000 0.000 1.159 22 R HN 0.815 nan 8.270 nan 0.000 0.446 23 N N 3.942 122.686 118.700 0.073 0.000 2.412 23 N HA -0.060 4.683 4.740 0.005 0.000 0.279 23 N C 0.280 175.652 175.510 -0.231 0.000 1.287 23 N CA 0.616 53.516 53.050 -0.251 0.000 0.948 23 N CB 0.809 39.191 38.487 -0.176 0.000 1.255 23 N HN 0.644 nan 8.380 nan 0.000 0.485 24 K N 2.341 122.574 120.400 -0.278 0.000 2.293 24 K HA -0.157 4.166 4.320 0.005 0.000 0.204 24 K C 0.888 177.397 176.600 -0.151 0.000 1.045 24 K CA 1.024 57.204 56.287 -0.178 0.000 0.933 24 K CB 0.227 32.623 32.500 -0.174 0.000 0.736 24 K HN 0.416 nan 8.250 nan 0.000 0.463 25 L N -0.999 120.114 121.223 -0.183 0.000 2.575 25 L HA 0.012 4.355 4.340 0.005 0.000 0.228 25 L C 1.926 178.738 176.870 -0.098 0.000 1.075 25 L CA 1.309 56.071 54.840 -0.130 0.000 0.867 25 L CB 0.357 42.333 42.059 -0.138 0.000 1.097 25 L HN 0.158 nan 8.230 nan 0.000 0.485 26 T N -5.294 109.198 114.554 -0.104 0.000 3.040 26 T HA 0.296 4.649 4.350 0.005 0.000 0.266 26 T C 1.476 176.153 174.700 -0.039 0.000 1.005 26 T CA 0.540 62.604 62.100 -0.061 0.000 0.906 26 T CB 0.463 69.300 68.868 -0.051 0.000 1.082 26 T HN 0.296 nan 8.240 nan 0.000 0.531 27 G N 1.800 110.571 108.800 -0.048 0.000 2.238 27 G HA2 -0.363 3.600 3.960 0.005 0.000 0.270 27 G HA3 -0.363 3.600 3.960 0.005 0.000 0.270 27 G C -0.033 174.865 174.900 -0.003 0.000 0.977 27 G CA 0.703 45.787 45.100 -0.026 0.000 0.639 27 G HN 0.964 nan 8.290 nan 0.000 0.544 28 E N 0.275 120.482 120.200 0.011 0.000 2.442 28 E HA 0.323 4.676 4.350 0.005 0.000 0.262 28 E C 0.140 176.775 176.600 0.059 0.000 1.004 28 E CA -0.248 56.179 56.400 0.045 0.000 0.928 28 E CB 0.533 30.273 29.700 0.065 0.000 0.937 28 E HN 0.171 nan 8.360 nan 0.000 0.446 29 V N 5.838 125.777 119.914 0.042 0.000 2.427 29 V HA 0.376 4.499 4.120 0.005 0.000 0.286 29 V C 0.216 176.332 176.094 0.036 0.000 1.034 29 V CA -0.272 62.014 62.300 -0.024 0.000 0.893 29 V CB 0.977 32.719 31.823 -0.134 0.000 0.982 29 V HN 0.605 nan 8.190 nan 0.000 0.452 30 V N 1.990 121.919 119.914 0.024 0.000 3.165 30 V HA 1.011 5.134 4.120 0.005 0.000 0.309 30 V C -0.306 175.869 176.094 0.134 0.000 1.267 30 V CA -1.041 61.335 62.300 0.127 0.000 1.067 30 V CB 2.047 33.937 31.823 0.111 0.000 1.082 30 V HN 1.013 nan 8.190 nan 0.000 0.451 31 A N 1.769 124.738 122.820 0.249 0.000 2.256 31 A HA 0.795 5.118 4.320 0.005 0.000 0.317 31 A C -0.850 176.854 177.584 0.200 0.000 1.318 31 A CA -0.374 51.830 52.037 0.279 0.000 0.894 31 A CB 0.486 19.677 19.000 0.318 0.000 1.165 31 A HN 1.337 nan 8.150 nan 0.000 0.525 32 L N 2.704 124.005 121.223 0.130 0.000 2.265 32 L HA 0.488 4.831 4.340 0.005 0.000 0.289 32 L C 0.065 177.071 176.870 0.227 0.000 1.033 32 L CA -0.006 54.872 54.840 0.063 0.000 0.814 32 L CB 0.957 42.949 42.059 -0.112 0.000 1.203 32 L HN 0.612 nan 8.230 nan 0.000 0.423 33 K N 5.370 125.924 120.400 0.257 0.000 2.339 33 K HA 0.300 4.623 4.320 0.005 0.000 0.264 33 K C -0.812 175.930 176.600 0.236 0.000 0.986 33 K CA -0.686 55.763 56.287 0.270 0.000 0.866 33 K CB 0.901 33.593 32.500 0.320 0.000 1.103 33 K HN 0.589 nan 8.250 nan 0.000 0.441 34 K N 7.089 127.611 120.400 0.204 0.000 2.263 34 K HA 0.159 4.482 4.320 0.005 0.000 0.282 34 K C -0.098 176.436 176.600 -0.109 0.000 1.089 34 K CA -0.649 55.621 56.287 -0.029 0.000 0.907 34 K CB 0.472 33.006 32.500 0.056 0.000 1.148 34 K HN 0.522 nan 8.250 nan 0.000 0.470 35 I N 4.577 125.020 120.570 -0.211 0.000 2.598 35 I HA 0.057 4.230 4.170 0.005 0.000 0.284 35 I C 1.165 177.116 176.117 -0.276 0.000 1.140 35 I CA 0.344 61.478 61.300 -0.276 0.000 1.420 35 I CB 0.320 38.043 38.000 -0.461 0.000 1.387 35 I HN 0.719 nan 8.210 nan 0.000 0.553 45 P HA 0.252 nan 4.420 nan 0.000 0.269 45 P C 0.962 178.253 177.300 -0.014 0.000 1.209 45 P CA -0.023 63.077 63.100 0.001 0.000 0.776 45 P CB 1.093 32.802 31.700 0.015 0.000 0.876 46 S N 1.005 116.706 115.700 0.002 0.000 2.383 46 S HA -0.152 4.321 4.470 0.005 0.000 0.227 46 S C 1.850 176.445 174.600 -0.007 0.000 1.026 46 S CA 1.631 59.830 58.200 -0.001 0.000 0.981 46 S CB -1.255 61.955 63.200 0.016 0.000 0.818 46 S HN 0.802 nan 8.310 nan 0.000 0.472 47 T N 1.369 115.924 114.554 0.001 0.000 2.788 47 T HA 0.012 4.365 4.350 0.005 0.000 0.268 47 T C 1.962 176.654 174.700 -0.013 0.000 1.044 47 T CA 1.080 63.179 62.100 -0.003 0.000 1.139 47 T CB -0.661 68.211 68.868 0.006 0.000 0.867 47 T HN 0.410 nan 8.240 nan 0.000 0.454 48 A N 1.866 124.688 122.820 0.004 0.000 1.902 48 A HA 0.094 4.417 4.320 0.005 0.000 0.217 48 A C 2.428 180.003 177.584 -0.015 0.000 1.181 48 A CA 1.269 53.322 52.037 0.026 0.000 0.623 48 A CB -0.680 18.407 19.000 0.144 0.000 0.818 48 A HN 0.474 nan 8.150 nan 0.000 0.443 49 I N -0.240 120.305 120.570 -0.041 0.000 2.226 49 I HA -0.202 3.971 4.170 0.005 0.000 0.245 49 I C 2.584 178.677 176.117 -0.039 0.000 1.100 49 I CA 1.477 62.738 61.300 -0.066 0.000 1.374 49 I CB -1.208 36.735 38.000 -0.095 0.000 1.057 49 I HN 0.368 nan 8.210 nan 0.000 0.413 50 R N 0.406 120.888 120.500 -0.030 0.000 2.075 50 R HA -0.158 4.185 4.340 0.005 0.000 0.232 50 R C 2.185 178.462 176.300 -0.038 0.000 1.126 50 R CA 1.203 57.289 56.100 -0.024 0.000 0.963 50 R CB -0.181 30.111 30.300 -0.014 0.000 0.858 50 R HN 0.370 nan 8.270 nan 0.000 0.435 51 E N 0.247 120.412 120.200 -0.058 0.000 2.106 51 E HA -0.126 4.227 4.350 0.005 0.000 0.192 51 E C 1.815 178.352 176.600 -0.106 0.000 0.984 51 E CA 0.767 57.118 56.400 -0.082 0.000 0.806 51 E CB 0.150 29.781 29.700 -0.115 0.000 0.750 51 E HN 0.140 nan 8.360 nan 0.000 0.458 52 I N 0.497 120.993 120.570 -0.123 0.000 2.315 52 I HA -0.168 4.005 4.170 0.005 0.000 0.248 52 I C 2.072 178.153 176.117 -0.060 0.000 1.117 52 I CA 1.130 62.361 61.300 -0.114 0.000 1.404 52 I CB -0.897 37.055 38.000 -0.080 0.000 1.071 52 I HN -0.003 nan 8.210 nan 0.000 0.419 53 S N 0.761 116.435 115.700 -0.044 0.000 2.423 53 S HA -0.058 4.415 4.470 0.005 0.000 0.231 53 S C 2.074 176.657 174.600 -0.027 0.000 1.014 53 S CA 0.817 59.001 58.200 -0.027 0.000 0.965 53 S CB -0.159 63.032 63.200 -0.014 0.000 0.785 53 S HN 0.359 nan 8.310 nan 0.000 0.495 54 L N 0.829 122.032 121.223 -0.033 0.000 2.109 54 L HA 0.006 4.349 4.340 0.005 0.000 0.207 54 L C 2.025 178.874 176.870 -0.035 0.000 1.086 54 L CA 0.849 55.671 54.840 -0.030 0.000 0.760 54 L CB -0.339 41.702 42.059 -0.030 0.000 0.910 54 L HN 0.298 nan 8.230 nan 0.000 0.437 55 L N -0.468 120.733 121.223 -0.035 0.000 2.191 55 L HA -0.235 4.108 4.340 0.005 0.000 0.212 55 L C 2.411 179.272 176.870 -0.015 0.000 1.103 55 L CA 1.143 55.971 54.840 -0.021 0.000 0.769 55 L CB -0.402 41.658 42.059 0.002 0.000 0.908 55 L HN 0.237 nan 8.230 nan 0.000 0.438 56 K N -0.061 120.324 120.400 -0.025 0.000 2.280 56 K HA -0.171 4.152 4.320 0.005 0.000 0.202 56 K C 1.677 178.266 176.600 -0.019 0.000 1.047 56 K CA 1.100 57.371 56.287 -0.027 0.000 0.942 56 K CB 0.067 32.549 32.500 -0.031 0.000 0.739 56 K HN 0.391 nan 8.250 nan 0.000 0.457 57 E N 0.163 120.349 120.200 -0.022 0.000 2.400 57 E HA -0.022 4.331 4.350 0.005 0.000 0.195 57 E C -0.117 176.471 176.600 -0.020 0.000 1.012 57 E CA -0.131 56.257 56.400 -0.020 0.000 0.875 57 E CB 0.337 30.024 29.700 -0.022 0.000 0.859 57 E HN -0.006 nan 8.360 nan 0.000 0.498 58 L N 2.980 124.186 121.223 -0.029 0.000 2.388 58 L HA 0.059 4.402 4.340 0.005 0.000 0.252 58 L C -0.909 175.981 176.870 0.034 0.000 1.357 58 L CA 0.285 55.130 54.840 0.007 0.000 1.214 58 L CB -0.543 41.477 42.059 -0.064 0.000 1.392 58 L HN -0.071 nan 8.230 nan 0.000 0.432 59 N N 2.505 121.207 118.700 0.004 0.000 2.421 59 N HA 0.362 5.105 4.740 0.005 0.000 0.285 59 N C -1.005 174.307 175.510 -0.331 0.000 1.027 59 N CA -0.393 52.595 53.050 -0.103 0.000 0.918 59 N CB 1.426 39.871 38.487 -0.070 0.000 1.152 59 N HN 0.450 nan 8.380 nan 0.000 0.485 60 H N 2.057 120.854 119.070 -0.456 0.000 3.079 60 H HA 0.178 4.737 4.556 0.005 0.000 0.356 60 H C -2.229 172.912 175.328 -0.312 0.000 1.221 60 H CA -1.128 54.556 56.048 -0.607 0.000 1.185 60 H CB 2.724 31.883 29.762 -1.004 0.000 1.882 60 H HN 0.210 nan 8.280 nan 0.000 0.543 61 P HA -0.091 nan 4.420 nan 0.000 0.220 61 P C 0.013 177.274 177.300 -0.065 0.000 1.144 61 P CA 1.220 64.159 63.100 -0.269 0.000 0.800 61 P CB 0.292 31.788 31.700 -0.339 0.000 0.772 62 N N -0.885 117.911 118.700 0.160 0.000 2.238 62 N HA 0.242 4.985 4.740 0.005 0.000 0.222 62 N C -0.027 175.534 175.510 0.085 0.000 1.133 62 N CA -0.115 53.007 53.050 0.121 0.000 0.854 62 N CB 0.272 38.833 38.487 0.124 0.000 1.041 62 N HN 0.151 nan 8.380 nan 0.000 0.510 63 I N 0.906 121.519 120.570 0.072 0.000 2.466 63 I HA 0.249 4.422 4.170 0.005 0.000 0.289 63 I C -0.203 175.956 176.117 0.071 0.000 1.026 63 I CA -1.155 60.191 61.300 0.076 0.000 1.078 63 I CB 2.200 40.198 38.000 -0.004 0.000 1.249 63 I HN -0.238 nan 8.210 nan 0.000 0.429 64 V N 6.383 126.352 119.914 0.091 0.000 2.557 64 V HA -0.056 4.067 4.120 0.005 0.000 0.301 64 V C 0.854 177.067 176.094 0.197 0.000 1.026 64 V CA 0.130 62.487 62.300 0.096 0.000 1.137 64 V CB 0.166 32.002 31.823 0.022 0.000 0.917 64 V HN 0.642 nan 8.190 nan 0.000 0.484 65 K N 4.304 124.806 120.400 0.169 0.000 2.379 65 K HA 0.142 4.465 4.320 0.005 0.000 0.284 65 K C -0.529 176.216 176.600 0.242 0.000 1.044 65 K CA -0.618 55.764 56.287 0.158 0.000 0.974 65 K CB 0.722 33.271 32.500 0.082 0.000 0.962 65 K HN 0.497 nan 8.250 nan 0.000 0.474 66 L N 6.968 128.269 121.223 0.131 0.000 2.268 66 L HA 0.134 4.477 4.340 0.005 0.000 0.289 66 L C 0.667 177.458 176.870 -0.132 0.000 1.064 66 L CA 0.319 55.055 54.840 -0.173 0.000 0.824 66 L CB 0.412 42.339 42.059 -0.220 0.000 1.202 66 L HN 0.763 nan 8.230 nan 0.000 0.433 67 L N 2.974 124.123 121.223 -0.124 0.000 2.044 67 L HA 0.128 4.471 4.340 0.005 0.000 0.205 67 L C 0.220 177.059 176.870 -0.052 0.000 1.075 67 L CA 0.881 55.694 54.840 -0.045 0.000 0.747 67 L CB -0.163 41.903 42.059 0.011 0.000 0.903 67 L HN 0.604 nan 8.230 nan 0.000 0.435 68 D N -1.644 118.701 120.400 -0.092 0.000 2.602 68 D HA 0.419 5.062 4.640 0.005 0.000 0.236 68 D C -1.248 175.002 176.300 -0.083 0.000 1.209 68 D CA -0.271 53.702 54.000 -0.045 0.000 0.831 68 D CB 3.447 44.268 40.800 0.035 0.000 1.478 68 D HN -0.345 nan 8.370 nan 0.000 0.438 69 V N 1.743 121.642 119.914 -0.026 0.000 2.407 69 V HA 0.407 4.530 4.120 0.005 0.000 0.291 69 V C 0.002 176.141 176.094 0.075 0.000 1.018 69 V CA -0.597 61.703 62.300 0.000 0.000 0.842 69 V CB 1.526 33.346 31.823 -0.005 0.000 0.996 69 V HN 0.407 nan 8.190 nan 0.000 0.426 70 I N 4.649 125.298 120.570 0.131 0.000 2.412 70 I HA 0.314 4.487 4.170 0.005 0.000 0.279 70 I C 0.155 176.436 176.117 0.274 0.000 1.063 70 I CA -0.210 61.206 61.300 0.193 0.000 1.193 70 I CB 0.439 38.565 38.000 0.209 0.000 1.370 70 I HN 0.680 nan 8.210 nan 0.000 0.479 71 H N 6.117 125.247 119.070 0.101 0.000 2.818 71 H HA 0.380 4.939 4.556 0.005 0.000 0.269 71 H C -0.882 174.497 175.328 0.085 0.000 1.277 71 H CA -0.176 55.920 56.048 0.081 0.000 1.290 71 H CB 0.506 30.298 29.762 0.050 0.000 1.479 71 H HN 0.424 nan 8.280 nan 0.000 0.507 72 T N 4.054 118.683 114.554 0.126 0.000 2.900 72 T HA 0.060 4.413 4.350 0.005 0.000 0.295 72 T C -0.149 174.576 174.700 0.043 0.000 1.044 72 T CA -0.857 61.265 62.100 0.037 0.000 0.995 72 T CB 1.657 70.584 68.868 0.097 0.000 1.072 72 T HN 0.683 nan 8.240 nan 0.000 0.473 73 E N 2.486 122.679 120.200 -0.012 0.000 2.294 73 E HA -0.272 4.082 4.350 0.005 0.000 0.228 73 E C -0.113 176.494 176.600 0.013 0.000 1.253 73 E CA 0.199 56.603 56.400 0.006 0.000 0.716 73 E CB -0.997 28.731 29.700 0.046 0.000 1.184 73 E HN 0.719 nan 8.360 nan 0.000 0.374 74 N N -0.457 118.223 118.700 -0.033 0.000 2.725 74 N HA -0.170 4.573 4.740 0.005 0.000 0.249 74 N C -0.463 175.111 175.510 0.108 0.000 1.103 74 N CA 1.434 54.514 53.050 0.048 0.000 0.707 74 N CB -0.165 38.345 38.487 0.039 0.000 1.043 74 N HN 0.253 nan 8.380 nan 0.000 0.553 75 K N 0.195 120.676 120.400 0.135 0.000 2.350 75 K HA 0.562 4.885 4.320 0.005 0.000 0.241 75 K C 0.025 176.662 176.600 0.062 0.000 0.994 75 K CA -0.606 55.700 56.287 0.031 0.000 0.839 75 K CB 1.745 34.236 32.500 -0.014 0.000 1.244 75 K HN 0.059 nan 8.250 nan 0.000 0.443 76 L N 2.539 123.644 121.223 -0.198 0.000 2.372 76 L HA 0.415 4.758 4.340 0.005 0.000 0.273 76 L C -1.558 175.135 176.870 -0.296 0.000 0.989 76 L CA -0.725 54.028 54.840 -0.145 0.000 0.841 76 L CB 0.848 42.812 42.059 -0.158 0.000 1.225 76 L HN 0.546 nan 8.230 nan 0.000 0.414 77 Y N 4.291 124.613 120.300 0.036 0.000 2.409 77 Y HA 0.521 5.073 4.550 0.004 0.000 0.343 77 Y C -0.196 175.694 175.900 -0.017 0.000 0.973 77 Y CA -0.630 57.477 58.100 0.011 0.000 1.064 77 Y CB 2.163 40.617 38.460 -0.010 0.000 1.207 77 Y HN 0.329 nan 8.280 nan 0.000 0.452 78 L N 4.224 125.526 121.223 0.131 0.000 2.313 78 L HA 0.622 4.965 4.340 0.005 0.000 0.283 78 L C -0.974 175.814 176.870 -0.137 0.000 1.013 78 L CA -1.141 53.664 54.840 -0.057 0.000 0.816 78 L CB 1.564 43.622 42.059 -0.002 0.000 1.236 78 L HN 0.320 nan 8.230 nan 0.000 0.419 79 V N 3.696 123.439 119.914 -0.285 0.000 2.333 79 V HA 0.410 4.533 4.120 0.005 0.000 0.274 79 V C -0.316 175.611 176.094 -0.278 0.000 1.028 79 V CA -0.248 61.916 62.300 -0.226 0.000 0.851 79 V CB 0.911 32.626 31.823 -0.180 0.000 1.000 79 V HN 0.388 nan 8.190 nan 0.000 0.456 80 F N 2.244 122.212 119.950 0.030 0.000 2.541 80 F HA 0.487 5.017 4.527 0.005 0.000 0.331 80 F C 0.750 176.599 175.800 0.082 0.000 1.057 80 F CA -1.012 57.024 58.000 0.059 0.000 0.975 80 F CB 1.338 40.378 39.000 0.067 0.000 1.246 80 F HN 0.612 nan 8.300 nan 0.000 0.484 81 E N 1.231 121.616 120.200 0.310 0.000 2.398 81 E HA 0.132 4.485 4.350 0.005 0.000 0.263 81 E C -1.394 175.352 176.600 0.243 0.000 1.046 81 E CA -0.339 56.195 56.400 0.224 0.000 0.908 81 E CB 0.901 30.695 29.700 0.156 0.000 0.963 81 E HN 0.511 nan 8.360 nan 0.000 0.431 82 F N 3.072 123.069 119.950 0.078 0.000 2.404 82 F HA 0.441 4.970 4.527 0.004 0.000 0.339 82 F C -1.297 174.527 175.800 0.040 0.000 1.105 82 F CA -0.865 57.156 58.000 0.035 0.000 1.087 82 F CB 0.813 39.811 39.000 -0.003 0.000 1.143 82 F HN 0.395 nan 8.300 nan 0.000 0.491 83 L N 6.161 126.880 121.223 -0.840 0.000 2.381 83 L HA 0.295 4.638 4.340 0.005 0.000 0.274 83 L C 0.283 176.603 176.870 -0.917 0.000 0.988 83 L CA -0.497 54.006 54.840 -0.562 0.000 0.824 83 L CB 1.748 43.631 42.059 -0.293 0.000 1.263 83 L HN 0.642 nan 8.230 nan 0.000 0.410 84 H N 0.146 118.867 119.070 -0.582 0.000 2.518 84 H HA -0.027 4.532 4.556 0.005 0.000 0.289 84 H C 0.229 175.440 175.328 -0.196 0.000 1.051 84 H CA 0.849 56.708 56.048 -0.316 0.000 1.280 84 H CB 0.113 29.865 29.762 -0.017 0.000 1.380 84 H HN 0.520 nan 8.280 nan 0.000 0.566 85 Q N 0.573 120.310 119.800 -0.106 0.000 2.418 85 Q HA 0.251 4.594 4.340 0.005 0.000 0.282 85 Q C -1.721 174.213 176.000 -0.109 0.000 1.044 85 Q CA -1.050 54.714 55.803 -0.064 0.000 0.813 85 Q CB 1.935 30.675 28.738 0.003 0.000 1.428 85 Q HN 0.231 nan 8.270 nan 0.000 0.402 86 D N 1.683 122.044 120.400 -0.065 0.000 2.272 86 D HA 0.149 4.792 4.640 0.005 0.000 0.247 86 D C 0.377 176.667 176.300 -0.016 0.000 0.990 86 D CA -0.725 53.227 54.000 -0.079 0.000 0.931 86 D CB 1.052 41.804 40.800 -0.079 0.000 1.195 86 D HN 0.527 nan 8.370 nan 0.000 0.477 87 L N 0.941 122.140 121.223 -0.042 0.000 2.191 87 L HA -0.062 4.281 4.340 0.005 0.000 0.212 87 L C 2.091 179.020 176.870 0.099 0.000 1.103 87 L CA 1.765 56.633 54.840 0.047 0.000 0.769 87 L CB -0.654 41.389 42.059 -0.026 0.000 0.908 87 L HN 0.661 nan 8.230 nan 0.000 0.438 88 K N -0.778 119.643 120.400 0.036 0.000 2.057 88 K HA -0.175 4.148 4.320 0.005 0.000 0.207 88 K C 2.001 178.639 176.600 0.063 0.000 1.049 88 K CA 1.183 57.496 56.287 0.043 0.000 0.931 88 K CB 0.061 32.565 32.500 0.007 0.000 0.714 88 K HN 0.249 nan 8.250 nan 0.000 0.440 89 K N -0.002 120.442 120.400 0.072 0.000 2.097 89 K HA -0.135 4.188 4.320 0.005 0.000 0.205 89 K C 2.044 178.723 176.600 0.133 0.000 1.050 89 K CA 0.918 57.255 56.287 0.083 0.000 0.938 89 K CB -0.371 32.177 32.500 0.079 0.000 0.718 89 K HN 0.172 nan 8.250 nan 0.000 0.442 90 F N 1.920 121.884 119.950 0.024 0.000 2.171 90 F HA -0.070 4.460 4.527 0.004 0.000 0.300 90 F C 2.209 178.042 175.800 0.054 0.000 1.090 90 F CA 1.176 59.205 58.000 0.049 0.000 1.293 90 F CB -0.164 38.880 39.000 0.074 0.000 1.013 90 F HN -0.096 nan 8.300 nan 0.000 0.486 91 M N -0.328 119.271 119.600 -0.001 0.000 2.132 91 M HA -0.190 4.293 4.480 0.005 0.000 0.263 91 M C 1.708 177.948 176.300 -0.099 0.000 1.065 91 M CA 1.629 56.878 55.300 -0.085 0.000 1.122 91 M CB -0.497 32.123 32.600 0.033 0.000 1.365 91 M HN -0.007 nan 8.290 nan 0.000 0.411 92 D N 0.536 120.912 120.400 -0.040 0.000 2.144 92 D HA -0.073 4.570 4.640 0.005 0.000 0.200 92 D C 1.846 178.104 176.300 -0.069 0.000 0.978 92 D CA 1.468 55.448 54.000 -0.033 0.000 0.833 92 D CB -0.139 40.661 40.800 0.001 0.000 0.961 92 D HN 0.318 nan 8.370 nan 0.000 0.470 93 A N 0.098 122.864 122.820 -0.089 0.000 2.119 93 A HA -0.021 4.302 4.320 0.005 0.000 0.217 93 A C 1.915 179.384 177.584 -0.192 0.000 1.153 93 A CA 0.900 52.875 52.037 -0.104 0.000 0.692 93 A CB 0.061 19.034 19.000 -0.046 0.000 0.799 93 A HN 0.112 nan 8.150 nan 0.000 0.458 94 S N -0.529 114.998 115.700 -0.290 0.000 2.568 94 S HA 0.412 4.886 4.470 0.005 0.000 0.232 94 S C 1.625 176.110 174.600 -0.192 0.000 0.975 94 S CA 0.264 58.277 58.200 -0.312 0.000 0.949 94 S CB 0.443 63.322 63.200 -0.535 0.000 0.829 94 S HN 0.684 nan 8.310 nan 0.000 0.479 95 A N 1.536 124.273 122.820 -0.138 0.000 1.978 95 A HA -0.016 4.307 4.320 0.005 0.000 0.220 95 A C 1.902 179.439 177.584 -0.078 0.000 1.170 95 A CA 1.178 53.160 52.037 -0.091 0.000 0.636 95 A CB -0.481 18.481 19.000 -0.064 0.000 0.810 95 A HN 0.455 nan 8.150 nan 0.000 0.448 96 L N -1.478 119.696 121.223 -0.082 0.000 2.072 96 L HA -0.072 4.271 4.340 0.005 0.000 0.205 96 L C 2.582 179.414 176.870 -0.064 0.000 1.079 96 L CA 2.054 56.854 54.840 -0.066 0.000 0.752 96 L CB -0.207 41.814 42.059 -0.064 0.000 0.906 96 L HN 0.320 nan 8.230 nan 0.000 0.436 97 T N -1.572 112.936 114.554 -0.077 0.000 3.023 97 T HA 0.389 4.742 4.350 0.005 0.000 0.249 97 T C 0.539 175.200 174.700 -0.063 0.000 1.050 97 T CA 0.605 62.667 62.100 -0.064 0.000 1.088 97 T CB 0.297 69.126 68.868 -0.066 0.000 0.946 97 T HN 0.480 nan 8.240 nan 0.000 0.480 98 G N 1.481 110.229 108.800 -0.086 0.000 2.705 98 G HA2 -0.144 3.819 3.960 0.005 0.000 0.686 98 G HA3 -0.144 3.819 3.960 0.005 0.000 0.686 98 G C -0.558 174.294 174.900 -0.079 0.000 1.285 98 G CA -0.965 44.088 45.100 -0.079 0.000 0.800 98 G HN 0.431 nan 8.290 nan 0.000 0.611 99 I N 2.567 123.096 120.570 -0.069 0.000 2.618 99 I HA 0.176 4.349 4.170 0.005 0.000 0.284 99 I C -1.418 174.713 176.117 0.023 0.000 1.146 99 I CA -1.313 59.975 61.300 -0.020 0.000 1.425 99 I CB 0.716 38.761 38.000 0.075 0.000 1.383 99 I HN 0.274 nan 8.210 nan 0.000 0.562 100 P HA -0.053 nan 4.420 nan 0.000 0.265 100 P C 0.525 177.842 177.300 0.028 0.000 1.193 100 P CA -0.277 62.836 63.100 0.022 0.000 0.765 100 P CB 0.612 32.324 31.700 0.020 0.000 0.823 101 L N 7.062 128.307 121.223 0.037 0.000 2.013 101 L HA -0.128 4.215 4.340 0.005 0.000 0.212 101 L C -0.977 175.909 176.870 0.028 0.000 1.073 101 L CA 2.596 57.477 54.840 0.067 0.000 0.753 101 L CB -2.105 39.996 42.059 0.070 0.000 0.890 101 L HN 0.371 nan 8.230 nan 0.000 0.432 102 P HA -0.168 nan 4.420 nan 0.000 0.218 102 P C 1.895 179.147 177.300 -0.080 0.000 1.148 102 P CA 1.159 64.222 63.100 -0.060 0.000 0.822 102 P CB -0.097 31.567 31.700 -0.059 0.000 0.784 103 L N -0.977 120.188 121.223 -0.098 0.000 2.072 103 L HA -0.030 4.313 4.340 0.005 0.000 0.205 103 L C 2.174 178.879 176.870 -0.275 0.000 1.079 103 L CA 1.495 56.182 54.840 -0.256 0.000 0.752 103 L CB -1.107 40.808 42.059 -0.240 0.000 0.906 103 L HN -0.140 nan 8.230 nan 0.000 0.436 104 I N -0.448 120.102 120.570 -0.033 0.000 2.163 104 I HA -0.345 3.828 4.170 0.005 0.000 0.243 104 I C 2.545 178.774 176.117 0.187 0.000 1.085 104 I CA 1.580 62.967 61.300 0.146 0.000 1.347 104 I CB -0.382 37.773 38.000 0.259 0.000 1.044 104 I HN 0.299 nan 8.210 nan 0.000 0.408 105 K N 0.479 120.968 120.400 0.150 0.000 2.057 105 K HA -0.223 4.100 4.320 0.005 0.000 0.207 105 K C 2.382 179.106 176.600 0.207 0.000 1.049 105 K CA 1.843 58.232 56.287 0.170 0.000 0.931 105 K CB -0.118 32.314 32.500 -0.113 0.000 0.714 105 K HN 0.137 nan 8.250 nan 0.000 0.440 106 S N -0.447 115.298 115.700 0.074 0.000 2.359 106 S HA -0.171 4.302 4.470 0.005 0.000 0.224 106 S C 1.932 176.681 174.600 0.249 0.000 1.035 106 S CA 1.121 59.383 58.200 0.105 0.000 1.018 106 S CB -0.382 62.806 63.200 -0.020 0.000 0.876 106 S HN 0.372 nan 8.310 nan 0.000 0.448 107 Y N 1.142 121.504 120.300 0.103 0.000 2.181 107 Y HA -0.016 4.537 4.550 0.005 0.000 0.288 107 Y C 2.336 178.270 175.900 0.056 0.000 1.146 107 Y CA 0.652 58.792 58.100 0.067 0.000 1.164 107 Y CB -1.316 37.189 38.460 0.075 0.000 0.982 107 Y HN 0.304 nan 8.280 nan 0.000 0.515 108 L N -0.844 120.533 121.223 0.258 0.000 2.046 108 L HA -0.219 4.124 4.340 0.005 0.000 0.208 108 L C 2.260 179.180 176.870 0.084 0.000 1.077 108 L CA 1.532 56.452 54.840 0.133 0.000 0.747 108 L CB -1.151 40.933 42.059 0.041 0.000 0.896 108 L HN 0.121 nan 8.230 nan 0.000 0.432 109 F N 0.233 120.105 119.950 -0.130 0.000 2.102 109 F HA -0.254 4.276 4.527 0.005 0.000 0.298 109 F C 2.510 178.158 175.800 -0.253 0.000 1.105 109 F CA 2.031 59.724 58.000 -0.512 0.000 1.239 109 F CB -0.445 38.249 39.000 -0.509 0.000 0.991 109 F HN 0.230 nan 8.300 nan 0.000 0.474 110 Q N -0.020 119.735 119.800 -0.074 0.000 2.084 110 Q HA -0.187 4.156 4.340 0.005 0.000 0.202 110 Q C 2.384 178.304 176.000 -0.134 0.000 0.978 110 Q CA 1.881 57.615 55.803 -0.114 0.000 0.844 110 Q CB -0.355 28.406 28.738 0.038 0.000 0.898 110 Q HN 0.459 nan 8.270 nan 0.000 0.426 111 L N 0.262 121.432 121.223 -0.087 0.000 2.093 111 L HA -0.186 4.157 4.340 0.005 0.000 0.208 111 L C 2.248 179.044 176.870 -0.124 0.000 1.085 111 L CA 0.806 55.594 54.840 -0.087 0.000 0.755 111 L CB -0.328 41.695 42.059 -0.060 0.000 0.904 111 L HN 0.268 nan 8.230 nan 0.000 0.435 112 L N -0.856 120.267 121.223 -0.168 0.000 2.141 112 L HA -0.205 4.138 4.340 0.005 0.000 0.209 112 L C 2.647 179.375 176.870 -0.236 0.000 1.094 112 L CA 1.067 55.801 54.840 -0.176 0.000 0.763 112 L CB -0.352 41.598 42.059 -0.183 0.000 0.908 112 L HN 0.342 nan 8.230 nan 0.000 0.437 113 Q N -0.470 119.132 119.800 -0.329 0.000 2.079 113 Q HA -0.129 4.214 4.340 0.005 0.000 0.200 113 Q C 2.311 178.130 176.000 -0.302 0.000 0.974 113 Q CA 1.391 57.020 55.803 -0.290 0.000 0.840 113 Q CB -0.311 28.252 28.738 -0.292 0.000 0.898 113 Q HN 0.597 nan 8.270 nan 0.000 0.430 114 G N 0.871 109.496 108.800 -0.291 0.000 2.418 114 G HA2 -0.222 3.741 3.960 0.005 0.000 0.217 114 G HA3 -0.222 3.741 3.960 0.005 0.000 0.217 114 G C 1.402 176.174 174.900 -0.214 0.000 1.158 114 G CA 0.457 45.336 45.100 -0.368 0.000 0.771 114 G HN 0.164 nan 8.290 nan 0.000 0.545 115 L N 0.590 121.712 121.223 -0.169 0.000 2.056 115 L HA -0.055 4.288 4.340 0.005 0.000 0.207 115 L C 3.442 180.088 176.870 -0.373 0.000 1.078 115 L CA 1.005 55.657 54.840 -0.312 0.000 0.749 115 L CB -0.472 41.395 42.059 -0.320 0.000 0.901 115 L HN 0.321 nan 8.230 nan 0.000 0.433 116 A N -0.146 122.568 122.820 -0.178 0.000 1.940 116 A HA -0.287 4.036 4.320 0.005 0.000 0.219 116 A C 2.152 179.725 177.584 -0.018 0.000 1.176 116 A CA 1.713 53.718 52.037 -0.054 0.000 0.631 116 A CB -0.798 18.180 19.000 -0.036 0.000 0.814 116 A HN 0.423 nan 8.150 nan 0.000 0.446 117 F N 1.091 120.919 119.950 -0.204 0.000 2.084 117 F HA -0.251 4.279 4.527 0.005 0.000 0.296 117 F C 2.726 178.516 175.800 -0.017 0.000 1.111 117 F CA 1.931 59.851 58.000 -0.134 0.000 1.224 117 F CB -0.693 38.078 39.000 -0.383 0.000 0.991 117 F HN 0.474 nan 8.300 nan 0.000 0.471 118 C N -0.120 119.139 119.300 -0.068 0.000 2.440 118 C HA -0.143 4.320 4.460 0.005 0.000 0.278 118 C C 2.648 177.677 174.990 0.064 0.000 1.295 118 C CA 1.432 60.375 59.018 -0.124 0.000 1.738 118 C CB -2.033 25.546 27.740 -0.268 0.000 1.987 118 C HN 0.588 nan 8.230 nan 0.000 0.492 119 H N 1.906 120.995 119.070 0.031 0.000 2.421 119 H HA -0.106 4.453 4.556 0.005 0.000 0.298 119 H C 2.618 177.921 175.328 -0.043 0.000 1.087 119 H CA 1.515 57.586 56.048 0.039 0.000 1.330 119 H CB 0.014 29.816 29.762 0.068 0.000 1.388 119 H HN 0.746 nan 8.280 nan 0.000 0.526 120 S N 0.149 115.848 115.700 -0.001 0.000 2.507 120 S HA -0.144 4.329 4.470 0.005 0.000 0.235 120 S C 1.084 175.475 174.600 -0.348 0.000 0.988 120 S CA 1.010 59.109 58.200 -0.168 0.000 0.944 120 S CB -0.217 62.842 63.200 -0.236 0.000 0.762 120 S HN 0.511 nan 8.310 nan 0.000 0.526 121 H N 0.778 119.727 119.070 -0.202 0.000 2.542 121 H HA 0.462 5.021 4.556 0.005 0.000 0.283 121 H C 0.215 175.493 175.328 -0.084 0.000 1.059 121 H CA -0.377 55.556 56.048 -0.191 0.000 1.162 121 H CB 0.355 29.927 29.762 -0.315 0.000 1.539 121 H HN 0.050 nan 8.280 nan 0.000 0.543 122 R N -0.513 120.009 120.500 0.037 0.000 3.770 122 R HA -0.119 4.224 4.340 0.005 0.000 0.305 122 R C -1.058 175.301 176.300 0.098 0.000 1.184 122 R CA 0.291 56.423 56.100 0.053 0.000 0.823 122 R CB -2.754 27.559 30.300 0.020 0.000 1.285 122 R HN 0.123 nan 8.270 nan 0.000 0.499 123 V N 2.373 122.378 119.914 0.152 0.000 2.417 123 V HA 0.474 4.597 4.120 0.005 0.000 0.291 123 V C 0.906 177.239 176.094 0.398 0.000 1.024 123 V CA -0.649 61.771 62.300 0.201 0.000 0.861 123 V CB 2.010 33.899 31.823 0.110 0.000 0.985 123 V HN 0.109 nan 8.190 nan 0.000 0.436 124 L N 3.388 124.834 121.223 0.372 0.000 2.334 124 L HA 0.568 4.911 4.340 0.005 0.000 0.270 124 L C 1.241 178.337 176.870 0.377 0.000 1.018 124 L CA -0.801 54.297 54.840 0.431 0.000 0.811 124 L CB 1.205 43.434 42.059 0.283 0.000 1.271 124 L HN 0.648 nan 8.230 nan 0.000 0.443 125 H N 1.654 120.780 119.070 0.093 0.000 2.344 125 H HA 0.082 4.641 4.556 0.005 0.000 0.307 125 H C 0.895 176.180 175.328 -0.072 0.000 1.057 125 H CA 1.502 57.351 56.048 -0.331 0.000 1.373 125 H CB 0.610 29.915 29.762 -0.762 0.000 1.421 125 H HN 0.686 nan 8.280 nan 0.000 0.532 126 R N -0.950 119.664 120.500 0.191 0.000 3.606 126 R HA -0.178 4.165 4.340 0.005 0.000 0.439 126 R C -0.376 176.020 176.300 0.160 0.000 0.585 126 R CA 1.467 57.656 56.100 0.149 0.000 1.521 126 R CB -1.400 28.988 30.300 0.146 0.000 2.112 126 R HN 0.347 nan 8.270 nan 0.000 0.375 127 D N 0.271 120.899 120.400 0.379 0.000 2.952 127 D HA 0.260 4.903 4.640 0.005 0.000 0.373 127 D C -0.985 175.379 176.300 0.106 0.000 1.360 127 D CA -0.340 53.803 54.000 0.238 0.000 0.788 127 D CB 0.384 41.276 40.800 0.154 0.000 1.192 127 D HN -0.006 nan 8.370 nan 0.000 0.462 128 L N 1.845 122.980 121.223 -0.146 0.000 2.456 128 L HA 0.280 4.623 4.340 0.005 0.000 0.272 128 L C 0.496 177.158 176.870 -0.346 0.000 1.189 128 L CA 0.957 55.525 54.840 -0.454 0.000 0.846 128 L CB 0.364 42.206 42.059 -0.361 0.000 1.111 128 L HN 0.211 nan 8.230 nan 0.000 0.475 129 K N 1.646 121.775 120.400 -0.453 0.000 2.625 129 K HA 0.360 4.683 4.320 0.005 0.000 0.284 129 K C -2.803 173.521 176.600 -0.460 0.000 0.984 129 K CA -1.452 54.432 56.287 -0.671 0.000 0.865 129 K CB 0.869 33.113 32.500 -0.428 0.000 1.468 129 K HN -0.006 nan 8.250 nan 0.000 0.407 130 P HA -0.217 nan 4.420 nan 0.000 0.217 130 P C 0.889 178.095 177.300 -0.157 0.000 1.148 130 P CA 1.458 64.432 63.100 -0.209 0.000 0.834 130 P CB 0.159 31.803 31.700 -0.093 0.000 0.783 131 Q N -0.947 118.761 119.800 -0.154 0.000 2.224 131 Q HA -0.136 4.207 4.340 0.005 0.000 0.203 131 Q C 0.766 176.688 176.000 -0.129 0.000 0.970 131 Q CA 1.314 57.046 55.803 -0.118 0.000 0.865 131 Q CB -0.562 28.114 28.738 -0.105 0.000 0.922 131 Q HN 0.470 nan 8.270 nan 0.000 0.445 132 N N -0.487 118.116 118.700 -0.161 0.000 2.273 132 N HA 0.130 4.873 4.740 0.005 0.000 0.231 132 N C -0.664 174.736 175.510 -0.184 0.000 1.134 132 N CA 0.048 53.006 53.050 -0.153 0.000 0.856 132 N CB 0.211 38.633 38.487 -0.107 0.000 1.068 132 N HN 0.020 nan 8.380 nan 0.000 0.510 133 L N 0.931 122.041 121.223 -0.188 0.000 2.319 133 L HA 0.501 4.844 4.340 0.005 0.000 0.281 133 L C -0.752 176.001 176.870 -0.194 0.000 1.005 133 L CA -0.744 53.977 54.840 -0.198 0.000 0.828 133 L CB 1.489 43.422 42.059 -0.210 0.000 1.227 133 L HN 0.021 nan 8.230 nan 0.000 0.415 134 L N 5.195 126.301 121.223 -0.196 0.000 2.329 134 L HA 0.657 5.000 4.340 0.005 0.000 0.279 134 L C -0.122 176.605 176.870 -0.238 0.000 1.014 134 L CA -0.703 54.016 54.840 -0.202 0.000 0.814 134 L CB 2.004 43.952 42.059 -0.185 0.000 1.257 134 L HN 0.544 nan 8.230 nan 0.000 0.424 135 I N -0.152 120.268 120.570 -0.249 0.000 2.797 135 I HA 0.690 4.863 4.170 0.005 0.000 0.307 135 I C -0.961 175.050 176.117 -0.176 0.000 1.033 135 I CA -0.677 60.462 61.300 -0.270 0.000 1.071 135 I CB 2.172 39.936 38.000 -0.392 0.000 1.255 135 I HN 0.650 nan 8.210 nan 0.000 0.445 136 N N 0.344 118.966 118.700 -0.131 0.000 2.577 136 N HA 0.314 5.057 4.740 0.005 0.000 0.285 136 N C 0.463 175.925 175.510 -0.079 0.000 1.309 136 N CA -0.188 52.810 53.050 -0.087 0.000 0.798 136 N CB 0.859 39.313 38.487 -0.055 0.000 1.463 136 N HN 0.748 nan 8.380 nan 0.000 0.518 137 T N -3.154 111.355 114.554 -0.074 0.000 3.007 137 T HA -0.056 4.297 4.350 0.005 0.000 0.270 137 T C 0.669 175.343 174.700 -0.043 0.000 1.107 137 T CA 1.152 63.213 62.100 -0.065 0.000 1.118 137 T CB -0.434 68.388 68.868 -0.075 0.000 0.889 137 T HN 0.657 nan 8.240 nan 0.000 0.506 138 E N 0.769 120.949 120.200 -0.033 0.000 2.489 138 E HA 0.340 4.693 4.350 0.005 0.000 0.193 138 E C 1.492 178.093 176.600 0.000 0.000 1.057 138 E CA 0.128 56.517 56.400 -0.018 0.000 0.866 138 E CB -0.099 29.591 29.700 -0.017 0.000 0.916 138 E HN 0.690 nan 8.360 nan 0.000 0.500 139 G N 0.906 109.716 108.800 0.016 0.000 2.176 139 G HA2 -0.277 3.686 3.960 0.005 0.000 0.232 139 G HA3 -0.277 3.686 3.960 0.005 0.000 0.232 139 G C 0.325 175.314 174.900 0.149 0.000 0.986 139 G CA -0.050 45.095 45.100 0.074 0.000 0.643 139 G HN 0.443 nan 8.290 nan 0.000 0.522 140 A N -0.338 122.520 122.820 0.063 0.000 2.302 140 A HA 0.847 5.171 4.320 0.005 0.000 0.285 140 A C -0.030 177.520 177.584 -0.058 0.000 1.105 140 A CA 0.181 52.236 52.037 0.030 0.000 0.816 140 A CB 0.982 19.973 19.000 -0.014 0.000 1.067 140 A HN 1.425 nan 8.150 nan 0.000 0.489 141 I N 0.309 120.815 120.570 -0.108 0.000 2.647 141 I HA 0.546 4.719 4.170 0.005 0.000 0.295 141 I C -0.983 175.042 176.117 -0.153 0.000 1.078 141 I CA -0.557 60.575 61.300 -0.279 0.000 1.048 141 I CB 1.842 39.509 38.000 -0.555 0.000 1.239 141 I HN 0.709 nan 8.210 nan 0.000 0.421 142 K N 7.132 127.441 120.400 -0.151 0.000 2.469 142 K HA 0.519 4.842 4.320 0.005 0.000 0.254 142 K C -1.589 174.970 176.600 -0.067 0.000 0.939 142 K CA -0.862 55.381 56.287 -0.074 0.000 0.812 142 K CB 2.527 34.999 32.500 -0.047 0.000 1.301 142 K HN 0.453 nan 8.250 nan 0.000 0.433 143 L N 2.053 123.285 121.223 0.014 0.000 2.331 143 L HA 0.441 4.784 4.340 0.005 0.000 0.278 143 L C 0.098 177.034 176.870 0.111 0.000 1.106 143 L CA -0.176 54.693 54.840 0.048 0.000 0.824 143 L CB 1.016 43.219 42.059 0.241 0.000 1.142 143 L HN 0.732 nan 8.230 nan 0.000 0.443 144 A N 1.611 124.440 122.820 0.016 0.000 2.384 144 A HA 0.612 4.935 4.320 0.005 0.000 0.312 144 A C -0.085 177.529 177.584 0.049 0.000 1.113 144 A CA -0.412 51.608 52.037 -0.029 0.000 0.779 144 A CB 1.122 20.027 19.000 -0.158 0.000 1.307 144 A HN 0.769 nan 8.150 nan 0.000 0.436 145 D N -1.104 119.236 120.400 -0.101 0.000 2.981 145 D HA -0.158 4.485 4.640 0.005 0.000 0.223 145 D C -0.489 175.785 176.300 -0.043 0.000 1.151 145 D CA 1.154 55.129 54.000 -0.042 0.000 0.827 145 D CB -1.375 39.438 40.800 0.022 0.000 1.101 145 D HN 0.499 nan 8.370 nan 0.000 0.426 146 F N 0.383 120.323 119.950 -0.017 0.000 2.495 146 F HA 0.346 4.876 4.527 0.005 0.000 0.365 146 F C 1.867 177.616 175.800 -0.086 0.000 1.090 146 F CA 1.227 59.204 58.000 -0.039 0.000 1.235 146 F CB 0.842 39.913 39.000 0.118 0.000 1.119 146 F HN 0.169 nan 8.300 nan 0.000 0.562 147 G N 4.405 113.373 108.800 0.280 0.000 2.175 147 G HA2 -0.355 3.608 3.960 0.005 0.000 0.265 147 G HA3 -0.355 3.608 3.960 0.005 0.000 0.265 147 G C 0.697 175.548 174.900 -0.082 0.000 0.979 147 G CA 0.581 45.769 45.100 0.145 0.000 0.663 147 G HN 0.601 nan 8.290 nan 0.000 0.533 148 L N 0.371 121.513 121.223 -0.135 0.000 2.240 148 L HA 0.410 4.753 4.340 0.005 0.000 0.211 148 L C 3.062 179.782 176.870 -0.249 0.000 1.106 148 L CA 2.337 56.992 54.840 -0.310 0.000 0.793 148 L CB -0.726 41.311 42.059 -0.037 0.000 0.927 148 L HN 0.421 nan 8.230 nan 0.000 0.446 149 A N 0.251 123.092 122.820 0.037 0.000 1.858 149 A HA -0.245 4.078 4.320 0.005 0.000 0.216 149 A C 2.437 180.110 177.584 0.148 0.000 1.190 149 A CA 1.925 54.127 52.037 0.276 0.000 0.617 149 A CB -0.478 18.617 19.000 0.159 0.000 0.827 149 A HN 0.393 nan 8.150 nan 0.000 0.443 150 R N 0.092 120.614 120.500 0.037 0.000 2.115 150 R HA 0.141 4.484 4.340 0.005 0.000 0.226 150 R C 1.973 178.230 176.300 -0.071 0.000 1.100 150 R CA 1.796 57.909 56.100 0.021 0.000 0.980 150 R CB -0.741 29.578 30.300 0.030 0.000 0.875 150 R HN 0.331 nan 8.270 nan 0.000 0.445 151 A N 0.044 122.719 122.820 -0.241 0.000 1.877 151 A HA 0.082 4.405 4.320 0.005 0.000 0.216 151 A C 0.358 177.735 177.584 -0.345 0.000 1.186 151 A CA 0.923 52.717 52.037 -0.404 0.000 0.620 151 A CB -0.453 18.093 19.000 -0.758 0.000 0.822 151 A HN 0.266 nan 8.150 nan 0.000 0.443 164 V N 3.649 123.507 119.914 -0.093 0.000 2.530 164 V HA 0.421 4.544 4.120 0.005 0.000 0.282 164 V C 0.766 176.787 176.094 -0.121 0.000 1.048 164 V CA 0.651 62.888 62.300 -0.104 0.000 0.997 164 V CB 1.795 33.564 31.823 -0.090 0.000 0.987 164 V HN 1.065 nan 8.190 nan 0.000 0.477 165 T N 8.293 122.748 114.554 -0.165 0.000 2.884 165 T HA 0.298 4.651 4.350 0.005 0.000 0.298 165 T C 0.928 175.579 174.700 -0.082 0.000 0.998 165 T CA -0.040 61.906 62.100 -0.258 0.000 1.124 165 T CB 0.824 69.430 68.868 -0.437 0.000 0.931 165 T HN 0.575 nan 8.240 nan 0.000 0.531 166 L N 1.432 122.651 121.223 -0.006 0.000 2.640 166 L HA 0.193 4.536 4.340 0.005 0.000 0.230 166 L C 1.566 178.561 176.870 0.209 0.000 1.123 166 L CA -0.231 54.670 54.840 0.101 0.000 0.900 166 L CB -0.037 42.070 42.059 0.081 0.000 1.146 166 L HN 0.674 nan 8.230 nan 0.000 0.484 167 W N 0.100 121.309 121.300 -0.151 0.000 2.331 167 W HA -0.203 4.461 4.660 0.005 0.000 0.291 167 W C 1.506 177.732 176.519 -0.487 0.000 1.214 167 W CA 0.765 57.871 57.345 -0.399 0.000 1.228 167 W CB -1.020 27.993 29.460 -0.746 0.000 1.135 167 W HN 0.238 nan 8.180 nan 0.000 0.537 168 Y N -1.145 119.378 120.300 0.373 0.000 2.584 168 Y HA 0.304 4.856 4.550 0.004 0.000 0.254 168 Y C 1.131 177.247 175.900 0.359 0.000 1.177 168 Y CA -0.837 57.470 58.100 0.346 0.000 1.216 168 Y CB -0.515 38.074 38.460 0.213 0.000 1.172 168 Y HN -0.326 nan 8.280 nan 0.000 0.529 169 R N 1.908 122.592 120.500 0.307 0.000 2.347 169 R HA 0.523 4.866 4.340 0.005 0.000 0.304 169 R C 0.234 176.485 176.300 -0.081 0.000 1.072 169 R CA -0.214 55.958 56.100 0.120 0.000 0.980 169 R CB 0.453 30.768 30.300 0.025 0.000 0.986 169 R HN 0.273 nan 8.270 nan 0.000 0.448 170 A N 6.458 129.097 122.820 -0.301 0.000 2.483 170 A HA 0.171 4.494 4.320 0.005 0.000 0.238 170 A C -1.514 175.682 177.584 -0.647 0.000 1.070 170 A CA -1.210 50.288 52.037 -0.898 0.000 0.770 170 A CB 0.138 18.875 19.000 -0.439 0.000 1.008 170 A HN 0.705 nan 8.150 nan 0.000 0.497 171 P HA -0.221 nan 4.420 nan 0.000 0.216 171 P C 1.077 178.463 177.300 0.143 0.000 1.150 171 P CA 1.639 64.621 63.100 -0.198 0.000 0.837 171 P CB 0.011 31.715 31.700 0.007 0.000 0.786 172 E N 0.595 120.914 120.200 0.199 0.000 2.153 172 E HA -0.150 4.203 4.350 0.005 0.000 0.194 172 E C 2.128 178.830 176.600 0.170 0.000 0.988 172 E CA 1.043 57.656 56.400 0.354 0.000 0.811 172 E CB -1.179 28.746 29.700 0.375 0.000 0.746 172 E HN 0.315 nan 8.360 nan 0.000 0.466 173 I N 0.859 121.440 120.570 0.017 0.000 2.286 173 I HA -0.195 3.978 4.170 0.005 0.000 0.245 173 I C 2.613 178.734 176.117 0.007 0.000 1.104 173 I CA 0.714 61.997 61.300 -0.029 0.000 1.397 173 I CB -0.211 37.648 38.000 -0.235 0.000 1.072 173 I HN 0.019 nan 8.210 nan 0.000 0.417 174 L N 0.228 121.441 121.223 -0.016 0.000 2.201 174 L HA -0.143 4.200 4.340 0.005 0.000 0.212 174 L C 2.073 178.974 176.870 0.052 0.000 1.105 174 L CA 1.020 55.852 54.840 -0.012 0.000 0.775 174 L CB -0.256 41.762 42.059 -0.067 0.000 0.913 174 L HN 0.272 nan 8.230 nan 0.000 0.440 175 L N -0.425 120.868 121.223 0.116 0.000 2.612 175 L HA 0.170 4.513 4.340 0.005 0.000 0.230 175 L C 1.293 178.231 176.870 0.114 0.000 1.140 175 L CA 0.440 55.375 54.840 0.159 0.000 0.896 175 L CB -0.227 41.944 42.059 0.187 0.000 1.065 175 L HN 0.451 nan 8.230 nan 0.000 0.447 176 G N -0.684 108.171 108.800 0.092 0.000 2.141 176 G HA2 -0.295 3.668 3.960 0.005 0.000 0.242 176 G HA3 -0.295 3.668 3.960 0.005 0.000 0.242 176 G C 0.313 175.259 174.900 0.077 0.000 0.982 176 G CA -0.028 45.115 45.100 0.073 0.000 0.662 176 G HN 0.331 nan 8.290 nan 0.000 0.527 177 C N 1.045 120.420 119.300 0.125 0.000 2.648 177 C HA 0.439 4.902 4.460 0.005 0.000 0.415 177 C C 2.138 177.190 174.990 0.102 0.000 1.366 177 C CA 0.615 59.715 59.018 0.138 0.000 1.756 177 C CB 0.019 27.896 27.740 0.228 0.000 2.549 177 C HN 0.542 nan 8.230 nan 0.000 0.597 178 K N 3.122 123.472 120.400 -0.085 0.000 2.116 178 K HA -0.017 4.306 4.320 0.005 0.000 0.203 178 K C -0.302 175.927 176.600 -0.617 0.000 1.052 178 K CA 1.457 57.511 56.287 -0.389 0.000 0.952 178 K CB 0.047 32.132 32.500 -0.693 0.000 0.729 178 K HN 0.767 nan 8.250 nan 0.000 0.446 179 Y N 1.342 121.586 120.300 -0.094 0.000 2.902 179 Y HA 0.165 4.719 4.550 0.005 0.000 0.353 179 Y C -0.435 175.396 175.900 -0.115 0.000 1.116 179 Y CA -1.604 56.382 58.100 -0.190 0.000 1.222 179 Y CB -0.553 37.855 38.460 -0.087 0.000 1.302 179 Y HN -0.003 nan 8.280 nan 0.000 0.590 180 Y N -0.887 119.496 120.300 0.138 0.000 2.299 180 Y HA 0.581 5.134 4.550 0.005 0.000 0.335 180 Y C 0.763 176.725 175.900 0.104 0.000 1.287 180 Y CA -1.275 56.896 58.100 0.118 0.000 1.424 180 Y CB 0.346 38.859 38.460 0.088 0.000 1.326 180 Y HN 0.310 nan 8.280 nan 0.000 0.567 181 S N -0.975 114.896 115.700 0.286 0.000 2.748 181 S HA 0.265 4.738 4.470 0.005 0.000 0.299 181 S C 1.096 175.760 174.600 0.107 0.000 1.119 181 S CA -0.185 58.106 58.200 0.152 0.000 0.997 181 S CB 0.649 63.905 63.200 0.093 0.000 1.223 181 S HN 0.912 nan 8.310 nan 0.000 0.541 182 T N -1.870 112.645 114.554 -0.064 0.000 2.897 182 T HA -0.032 4.321 4.350 0.005 0.000 0.271 182 T C 1.883 176.520 174.700 -0.104 0.000 1.084 182 T CA 1.128 63.020 62.100 -0.347 0.000 1.123 182 T CB -1.071 67.291 68.868 -0.843 0.000 0.865 182 T HN 0.916 nan 8.240 nan 0.000 0.496 183 A N 1.850 124.689 122.820 0.031 0.000 2.076 183 A HA 0.058 4.381 4.320 0.005 0.000 0.220 183 A C 2.678 180.369 177.584 0.180 0.000 1.160 183 A CA 1.622 53.733 52.037 0.122 0.000 0.653 183 A CB -1.090 17.979 19.000 0.116 0.000 0.801 183 A HN 0.842 nan 8.150 nan 0.000 0.455 184 V N -2.113 117.893 119.914 0.153 0.000 2.490 184 V HA -0.201 3.922 4.120 0.005 0.000 0.250 184 V C 1.657 177.882 176.094 0.218 0.000 1.061 184 V CA 2.378 64.762 62.300 0.139 0.000 1.064 184 V CB -0.763 31.063 31.823 0.004 0.000 0.670 184 V HN 0.387 nan 8.190 nan 0.000 0.461 185 D N 0.595 121.136 120.400 0.235 0.000 2.149 185 D HA -0.016 4.627 4.640 0.005 0.000 0.201 185 D C 2.214 178.659 176.300 0.241 0.000 0.972 185 D CA 1.278 55.427 54.000 0.248 0.000 0.835 185 D CB -0.101 40.921 40.800 0.370 0.000 0.966 185 D HN 0.405 nan 8.370 nan 0.000 0.476 186 I N 0.557 121.292 120.570 0.274 0.000 2.286 186 I HA -0.217 3.956 4.170 0.005 0.000 0.248 186 I C 2.326 178.577 176.117 0.223 0.000 1.115 186 I CA 0.738 62.174 61.300 0.226 0.000 1.392 186 I CB -0.968 37.163 38.000 0.219 0.000 1.065 186 I HN 0.282 nan 8.210 nan 0.000 0.418 187 W N 2.100 123.463 121.300 0.105 0.000 2.355 187 W HA -0.208 4.455 4.660 0.004 0.000 0.309 187 W C 2.546 179.151 176.519 0.143 0.000 1.206 187 W CA 1.798 59.207 57.345 0.107 0.000 1.284 187 W CB -0.404 29.108 29.460 0.087 0.000 1.145 187 W HN 0.087 nan 8.180 nan 0.000 0.502 188 S N 1.402 117.347 115.700 0.408 0.000 2.370 188 S HA -0.245 4.228 4.470 0.005 0.000 0.226 188 S C 1.725 176.420 174.600 0.159 0.000 1.033 188 S CA 1.642 60.040 58.200 0.330 0.000 1.011 188 S CB -0.938 62.408 63.200 0.243 0.000 0.852 188 S HN 0.239 nan 8.310 nan 0.000 0.457 189 L N 2.106 123.387 121.223 0.095 0.000 2.083 189 L HA 0.053 4.396 4.340 0.005 0.000 0.209 189 L C 2.261 179.186 176.870 0.090 0.000 1.083 189 L CA 1.815 56.690 54.840 0.058 0.000 0.752 189 L CB -1.373 40.712 42.059 0.044 0.000 0.899 189 L HN 0.310 nan 8.230 nan 0.000 0.433 190 G N -1.316 107.510 108.800 0.042 0.000 2.418 190 G HA2 -0.281 3.682 3.960 0.005 0.000 0.217 190 G HA3 -0.281 3.682 3.960 0.005 0.000 0.217 190 G C 1.611 176.476 174.900 -0.058 0.000 1.158 190 G CA 1.033 46.139 45.100 0.010 0.000 0.771 190 G HN 0.526 nan 8.290 nan 0.000 0.545 191 C N 0.302 119.532 119.300 -0.117 0.000 2.425 191 C HA 0.055 4.518 4.460 0.005 0.000 0.277 191 C C 2.833 177.878 174.990 0.092 0.000 1.280 191 C CA 0.438 59.406 59.018 -0.083 0.000 1.744 191 C CB -0.966 26.828 27.740 0.091 0.000 1.989 191 C HN 0.471 nan 8.230 nan 0.000 0.491 192 I N 0.017 120.700 120.570 0.188 0.000 2.315 192 I HA -0.164 4.009 4.170 0.005 0.000 0.248 192 I C 2.428 178.656 176.117 0.184 0.000 1.117 192 I CA 1.270 62.670 61.300 0.167 0.000 1.404 192 I CB -0.527 37.489 38.000 0.028 0.000 1.071 192 I HN 0.240 nan 8.210 nan 0.000 0.419 193 F N 2.324 122.273 119.950 -0.001 0.000 2.095 193 F HA -0.246 4.284 4.527 0.005 0.000 0.298 193 F C 2.455 178.227 175.800 -0.047 0.000 1.104 193 F CA 1.395 59.394 58.000 -0.001 0.000 1.232 193 F CB -0.890 38.095 39.000 -0.026 0.000 0.987 193 F HN 0.032 nan 8.300 nan 0.000 0.475 194 A N -0.089 122.599 122.820 -0.220 0.000 1.902 194 A HA -0.242 4.081 4.320 0.005 0.000 0.217 194 A C 2.302 179.749 177.584 -0.228 0.000 1.181 194 A CA 1.759 53.563 52.037 -0.388 0.000 0.623 194 A CB -1.079 17.656 19.000 -0.441 0.000 0.818 194 A HN 0.570 nan 8.150 nan 0.000 0.443 195 E N -0.732 119.405 120.200 -0.106 0.000 2.077 195 E HA -0.185 4.168 4.350 0.005 0.000 0.193 195 E C 2.073 178.673 176.600 0.000 0.000 0.989 195 E CA 1.328 57.703 56.400 -0.042 0.000 0.800 195 E CB -0.186 29.560 29.700 0.076 0.000 0.746 195 E HN 0.659 nan 8.360 nan 0.000 0.452 196 M N -0.124 119.515 119.600 0.065 0.000 2.159 196 M HA -0.162 4.321 4.480 0.005 0.000 0.263 196 M C 2.268 178.597 176.300 0.050 0.000 1.063 196 M CA 1.011 56.373 55.300 0.103 0.000 1.110 196 M CB 0.043 32.775 32.600 0.219 0.000 1.374 196 M HN 0.096 nan 8.290 nan 0.000 0.411 197 V N -0.069 119.844 119.914 -0.002 0.000 2.323 197 V HA -0.194 3.929 4.120 0.005 0.000 0.244 197 V C 2.501 178.544 176.094 -0.085 0.000 1.041 197 V CA 2.257 64.525 62.300 -0.053 0.000 1.025 197 V CB -0.924 30.794 31.823 -0.175 0.000 0.656 197 V HN 0.622 nan 8.190 nan 0.000 0.451 198 T N -3.331 111.149 114.554 -0.123 0.000 3.057 198 T HA 0.059 4.412 4.350 0.005 0.000 0.254 198 T C 1.111 175.752 174.700 -0.098 0.000 1.094 198 T CA 0.202 62.226 62.100 -0.126 0.000 1.088 198 T CB -0.087 68.674 68.868 -0.178 0.000 0.934 198 T HN 0.437 nan 8.240 nan 0.000 0.497 199 R N -0.010 120.445 120.500 -0.075 0.000 3.776 199 R HA -0.098 4.245 4.340 0.005 0.000 0.312 199 R C -0.329 175.932 176.300 -0.064 0.000 1.181 199 R CA 0.520 56.586 56.100 -0.057 0.000 0.836 199 R CB -1.588 28.677 30.300 -0.058 0.000 1.324 199 R HN 0.487 nan 8.270 nan 0.000 0.501 200 R N -0.584 119.860 120.500 -0.093 0.000 2.626 200 R HA 0.544 4.887 4.340 0.005 0.000 0.274 200 R C -0.827 175.371 176.300 -0.169 0.000 1.031 200 R CA -0.110 55.916 56.100 -0.124 0.000 0.898 200 R CB 1.781 31.988 30.300 -0.156 0.000 1.222 200 R HN 0.167 nan 8.270 nan 0.000 0.455 201 A N 2.667 125.363 122.820 -0.207 0.000 2.498 201 A HA 0.036 4.359 4.320 0.005 0.000 0.239 201 A C 0.948 178.267 177.584 -0.442 0.000 1.068 201 A CA -0.159 51.700 52.037 -0.298 0.000 0.766 201 A CB 0.290 18.943 19.000 -0.578 0.000 1.003 201 A HN 0.711 nan 8.150 nan 0.000 0.497 202 L N 1.880 122.798 121.223 -0.508 0.000 2.027 202 L HA 0.151 4.494 4.340 0.005 0.000 0.206 202 L C 0.077 176.414 176.870 -0.889 0.000 1.074 202 L CA 1.895 56.257 54.840 -0.797 0.000 0.745 202 L CB -0.366 41.061 42.059 -1.053 0.000 0.898 202 L HN 0.594 nan 8.230 nan 0.000 0.433 203 F N 0.974 120.689 119.950 -0.391 0.000 2.660 203 F HA 0.405 4.934 4.527 0.005 0.000 0.352 203 F C -2.189 173.228 175.800 -0.638 0.000 1.257 203 F CA -2.872 54.900 58.000 -0.381 0.000 1.200 203 F CB 0.241 39.127 39.000 -0.190 0.000 1.473 203 F HN 0.004 nan 8.300 nan 0.000 0.561 204 P HA 0.181 nan 4.420 nan 0.000 0.231 204 P C 0.554 177.499 177.300 -0.591 0.000 1.811 204 P CA 0.245 62.438 63.100 -1.512 0.000 1.051 204 P CB 0.498 31.295 31.700 -1.505 0.000 1.951 205 G N 2.104 110.765 108.800 -0.232 0.000 2.444 205 G HA2 0.272 4.235 3.960 0.005 0.000 0.268 205 G HA3 0.272 4.235 3.960 0.005 0.000 0.268 205 G C 0.306 175.313 174.900 0.179 0.000 1.203 205 G CA -0.473 44.621 45.100 -0.009 0.000 0.835 205 G HN 0.330 nan 8.290 nan 0.000 0.543 206 D N -1.542 118.912 120.400 0.090 0.000 2.501 206 D HA 0.179 4.822 4.640 0.005 0.000 0.224 206 D C 0.540 176.857 176.300 0.029 0.000 1.202 206 D CA 0.050 54.112 54.000 0.103 0.000 0.829 206 D CB 0.149 41.001 40.800 0.087 0.000 1.023 206 D HN 0.483 nan 8.370 nan 0.000 0.499 207 S N -1.706 113.991 115.700 -0.005 0.000 2.595 207 S HA 0.236 4.709 4.470 0.005 0.000 0.270 207 S C 0.457 175.007 174.600 -0.084 0.000 1.145 207 S CA -0.786 57.386 58.200 -0.046 0.000 0.825 207 S CB 1.497 64.657 63.200 -0.065 0.000 1.107 207 S HN -0.141 nan 8.310 nan 0.000 0.461 208 E N -0.019 120.120 120.200 -0.100 0.000 2.077 208 E HA -0.121 4.232 4.350 0.005 0.000 0.193 208 E C 1.496 177.953 176.600 -0.238 0.000 0.989 208 E CA 1.453 57.774 56.400 -0.132 0.000 0.800 208 E CB -0.214 29.424 29.700 -0.103 0.000 0.746 208 E HN 0.571 nan 8.360 nan 0.000 0.452 209 I N 1.460 121.848 120.570 -0.303 0.000 2.500 209 I HA -0.176 3.997 4.170 0.005 0.000 0.252 209 I C 1.854 177.609 176.117 -0.604 0.000 1.142 209 I CA 1.221 62.180 61.300 -0.568 0.000 1.451 209 I CB -0.063 37.587 38.000 -0.585 0.000 1.093 209 I HN -0.039 nan 8.210 nan 0.000 0.430 210 D N -0.648 119.554 120.400 -0.330 0.000 2.144 210 D HA -0.263 4.380 4.640 0.005 0.000 0.200 210 D C 2.134 178.306 176.300 -0.213 0.000 0.978 210 D CA 1.115 54.985 54.000 -0.216 0.000 0.833 210 D CB 0.029 40.759 40.800 -0.117 0.000 0.961 210 D HN 0.286 nan 8.370 nan 0.000 0.470 211 Q N 0.030 119.707 119.800 -0.204 0.000 2.020 211 Q HA -0.070 4.273 4.340 0.005 0.000 0.202 211 Q C 2.208 178.028 176.000 -0.300 0.000 0.982 211 Q CA 1.208 56.904 55.803 -0.178 0.000 0.838 211 Q CB -0.570 28.107 28.738 -0.102 0.000 0.899 211 Q HN 0.381 nan 8.270 nan 0.000 0.423 212 L N -0.586 120.391 121.223 -0.409 0.000 2.012 212 L HA -0.175 4.168 4.340 0.005 0.000 0.210 212 L C 2.056 178.447 176.870 -0.797 0.000 1.073 212 L CA 1.384 55.843 54.840 -0.635 0.000 0.748 212 L CB -0.412 41.203 42.059 -0.740 0.000 0.891 212 L HN 0.325 nan 8.230 nan 0.000 0.431 213 F N 0.152 119.637 119.950 -0.775 0.000 2.293 213 F HA -0.129 4.401 4.527 0.005 0.000 0.300 213 F C 2.699 178.146 175.800 -0.588 0.000 1.086 213 F CA 0.850 58.462 58.000 -0.646 0.000 1.375 213 F CB -0.898 37.893 39.000 -0.348 0.000 1.045 213 F HN 0.072 nan 8.300 nan 0.000 0.516 214 R N 0.014 120.353 120.500 -0.268 0.000 2.092 214 R HA -0.097 4.246 4.340 0.005 0.000 0.231 214 R C 2.263 178.396 176.300 -0.279 0.000 1.119 214 R CA 1.199 57.157 56.100 -0.236 0.000 0.970 214 R CB -0.371 29.848 30.300 -0.135 0.000 0.864 214 R HN 0.242 nan 8.270 nan 0.000 0.440 215 I N -0.058 120.223 120.570 -0.482 0.000 2.252 215 I HA -0.263 3.910 4.170 0.005 0.000 0.245 215 I C 1.707 177.861 176.117 0.062 0.000 1.102 215 I CA 1.023 61.951 61.300 -0.620 0.000 1.385 215 I CB -0.228 37.498 38.000 -0.455 0.000 1.064 215 I HN 0.055 nan 8.210 nan 0.000 0.414 216 F N 1.330 121.266 119.950 -0.022 0.000 2.134 216 F HA -0.153 4.377 4.527 0.006 0.000 0.299 216 F C 2.655 178.458 175.800 0.005 0.000 1.097 216 F CA 1.272 59.351 58.000 0.132 0.000 1.264 216 F CB -1.221 37.909 39.000 0.217 0.000 1.001 216 F HN 0.018 nan 8.300 nan 0.000 0.479 217 R N -0.869 119.514 120.500 -0.195 0.000 2.193 217 R HA -0.091 4.252 4.340 0.005 0.000 0.229 217 R C 1.937 178.187 176.300 -0.083 0.000 1.110 217 R CA 1.638 57.484 56.100 -0.423 0.000 0.988 217 R CB -0.452 29.381 30.300 -0.777 0.000 0.871 217 R HN 0.230 nan 8.270 nan 0.000 0.458 218 T N 0.271 114.845 114.554 0.033 0.000 3.004 218 T HA 0.141 4.494 4.350 0.005 0.000 0.243 218 T C 1.489 176.277 174.700 0.146 0.000 1.020 218 T CA 0.501 62.656 62.100 0.093 0.000 1.145 218 T CB 0.271 69.268 68.868 0.215 0.000 0.876 218 T HN 0.079 nan 8.240 nan 0.000 0.449 219 L N 0.766 122.124 121.223 0.225 0.000 2.607 219 L HA 0.398 4.741 4.340 0.005 0.000 0.228 219 L C 1.043 178.157 176.870 0.406 0.000 1.123 219 L CA -0.327 54.681 54.840 0.280 0.000 0.890 219 L CB -0.347 41.814 42.059 0.169 0.000 1.103 219 L HN 0.397 nan 8.230 nan 0.000 0.468 220 G N 0.386 109.404 108.800 0.364 0.000 2.767 220 G HA2 -0.202 3.761 3.960 0.005 0.000 0.686 220 G HA3 -0.202 3.761 3.960 0.005 0.000 0.686 220 G C -0.193 174.859 174.900 0.253 0.000 1.213 220 G CA -0.788 44.504 45.100 0.320 0.000 0.803 220 G HN -0.024 nan 8.290 nan 0.000 0.603 221 T N 5.087 119.690 114.554 0.081 0.000 2.867 221 T HA 0.427 4.780 4.350 0.005 0.000 0.297 221 T C -1.216 173.266 174.700 -0.363 0.000 0.989 221 T CA 0.389 62.268 62.100 -0.369 0.000 1.159 221 T CB 0.939 69.644 68.868 -0.271 0.000 0.928 221 T HN 0.651 nan 8.240 nan 0.000 0.538 222 P HA 0.301 nan 4.420 nan 0.000 0.275 222 P C -0.930 176.256 177.300 -0.191 0.000 1.228 222 P CA -0.392 62.428 63.100 -0.467 0.000 0.786 222 P CB 0.817 32.098 31.700 -0.698 0.000 0.927 223 D N -0.076 120.272 120.400 -0.086 0.000 2.732 223 D HA 0.168 4.811 4.640 0.005 0.000 0.292 223 D C 0.750 177.018 176.300 -0.054 0.000 1.135 223 D CA -0.632 53.322 54.000 -0.077 0.000 1.071 223 D CB 0.206 40.981 40.800 -0.042 0.000 1.457 223 D HN 0.112 nan 8.370 nan 0.000 0.547 224 E N -0.443 119.707 120.200 -0.083 0.000 2.333 224 E HA -0.042 4.311 4.350 0.005 0.000 0.198 224 E C 1.907 178.514 176.600 0.011 0.000 1.007 224 E CA 0.474 56.840 56.400 -0.057 0.000 0.845 224 E CB -0.051 29.599 29.700 -0.083 0.000 0.766 224 E HN 0.334 nan 8.360 nan 0.000 0.507 225 V N 1.085 121.011 119.914 0.019 0.000 2.283 225 V HA -0.194 3.929 4.120 0.005 0.000 0.243 225 V C 2.572 178.710 176.094 0.072 0.000 1.039 225 V CA 1.809 64.132 62.300 0.038 0.000 1.016 225 V CB -0.524 31.318 31.823 0.033 0.000 0.650 225 V HN 0.231 nan 8.190 nan 0.000 0.449 226 V N -4.674 115.303 119.914 0.105 0.000 2.878 226 V HA 0.064 4.187 4.120 0.005 0.000 0.250 226 V C 0.869 177.101 176.094 0.230 0.000 1.075 226 V CA 0.492 62.882 62.300 0.151 0.000 1.096 226 V CB -0.045 31.895 31.823 0.196 0.000 0.724 226 V HN 0.586 nan 8.190 nan 0.000 0.467 227 W N 2.707 124.007 121.300 0.000 0.000 2.237 227 W HA 0.611 5.274 4.660 0.005 0.000 0.289 227 W C -3.295 173.205 176.519 -0.033 0.000 0.988 227 W CA -3.463 53.885 57.345 0.005 0.000 1.671 227 W CB 0.717 30.170 29.460 -0.011 0.000 1.746 227 W HN 0.126 nan 8.180 nan 0.000 0.380 228 P HA 0.199 nan 4.420 nan 0.000 0.261 228 P C 0.911 178.231 177.300 0.033 0.000 1.183 228 P CA 2.311 65.470 63.100 0.099 0.000 0.761 228 P CB 0.713 32.470 31.700 0.096 0.000 0.785 229 G N 1.869 110.596 108.800 -0.121 0.000 2.195 229 G HA2 -0.312 3.651 3.960 0.005 0.000 0.246 229 G HA3 -0.312 3.651 3.960 0.005 0.000 0.246 229 G C 1.000 175.645 174.900 -0.426 0.000 0.984 229 G CA 0.142 45.126 45.100 -0.194 0.000 0.633 229 G HN 0.507 nan 8.290 nan 0.000 0.525 230 V N 1.937 121.441 119.914 -0.684 0.000 2.332 230 V HA -0.129 3.994 4.120 0.005 0.000 0.248 230 V C 3.061 178.624 176.094 -0.885 0.000 1.055 230 V CA 3.957 65.644 62.300 -1.022 0.000 1.038 230 V CB -0.591 30.568 31.823 -1.107 0.000 0.651 230 V HN 1.141 nan 8.190 nan 0.000 0.450 231 T N -1.853 112.148 114.554 -0.921 0.000 3.098 231 T HA -0.072 4.281 4.350 0.005 0.000 0.266 231 T C 1.404 175.712 174.700 -0.653 0.000 1.145 231 T CA 1.302 62.634 62.100 -1.281 0.000 1.092 231 T CB -0.454 67.930 68.868 -0.806 0.000 0.908 231 T HN 0.698 nan 8.240 nan 0.000 0.526 232 S N 0.134 115.588 115.700 -0.410 0.000 2.539 232 S HA 0.416 4.889 4.470 0.005 0.000 0.221 232 S C 0.743 175.260 174.600 -0.139 0.000 0.987 232 S CA -0.718 57.357 58.200 -0.208 0.000 0.929 232 S CB -0.304 62.804 63.200 -0.154 0.000 0.832 232 S HN 0.315 nan 8.310 nan 0.000 0.492 233 M N 2.234 121.727 119.600 -0.177 0.000 2.252 233 M HA 0.158 4.641 4.480 0.005 0.000 0.333 233 M C -1.541 174.765 176.300 0.010 0.000 1.111 233 M CA -1.377 53.875 55.300 -0.081 0.000 1.140 233 M CB -0.442 32.091 32.600 -0.113 0.000 1.538 233 M HN -0.063 nan 8.290 nan 0.000 0.448 234 P HA -0.192 nan 4.420 nan 0.000 0.217 234 P C 0.362 177.689 177.300 0.045 0.000 1.162 234 P CA 1.601 64.718 63.100 0.029 0.000 0.901 234 P CB 0.143 31.859 31.700 0.026 0.000 0.793 235 D N -3.248 117.199 120.400 0.079 0.000 2.342 235 D HA 0.025 4.668 4.640 0.005 0.000 0.221 235 D C 0.240 176.611 176.300 0.120 0.000 1.101 235 D CA -0.187 53.868 54.000 0.092 0.000 0.837 235 D CB -0.438 40.428 40.800 0.109 0.000 0.938 235 D HN 0.246 nan 8.370 nan 0.000 0.508 236 Y N 2.248 122.529 120.300 -0.031 0.000 2.346 236 Y HA 0.138 4.691 4.550 0.005 0.000 0.330 236 Y C -0.070 175.541 175.900 -0.482 0.000 1.178 236 Y CA -0.064 57.933 58.100 -0.172 0.000 1.331 236 Y CB 0.530 38.903 38.460 -0.145 0.000 1.253 236 Y HN -0.358 nan 8.280 nan 0.000 0.529 237 K N 7.333 126.598 120.400 -1.893 0.000 2.426 237 K HA 0.268 4.591 4.320 0.005 0.000 0.254 237 K C -2.448 173.400 176.600 -1.255 0.000 0.936 237 K CA -2.053 53.496 56.287 -1.230 0.000 0.801 237 K CB 1.604 33.542 32.500 -0.937 0.000 1.139 237 K HN 0.384 nan 8.250 nan 0.000 0.424 238 P HA -0.162 nan 4.420 nan 0.000 0.221 238 P C 0.931 178.110 177.300 -0.201 0.000 1.145 238 P CA 1.162 64.163 63.100 -0.165 0.000 0.795 238 P CB 0.242 31.923 31.700 -0.031 0.000 0.775 239 S N -2.583 112.973 115.700 -0.241 0.000 2.607 239 S HA 0.009 4.482 4.470 0.005 0.000 0.224 239 S C 0.602 175.208 174.600 0.010 0.000 0.969 239 S CA -0.234 57.904 58.200 -0.103 0.000 0.927 239 S CB -1.078 62.086 63.200 -0.059 0.000 0.772 239 S HN -0.149 nan 8.310 nan 0.000 0.533 240 F N 3.793 123.656 119.950 -0.145 0.000 2.608 240 F HA 0.352 4.882 4.527 0.005 0.000 0.380 240 F C -1.957 173.658 175.800 -0.308 0.000 1.083 240 F CA -2.751 55.183 58.000 -0.110 0.000 1.266 240 F CB -0.648 38.314 39.000 -0.063 0.000 1.076 240 F HN 0.081 nan 8.300 nan 0.000 0.574 241 P HA 0.043 nan 4.420 nan 0.000 0.270 241 P C -0.781 176.050 177.300 -0.782 0.000 1.223 241 P CA -0.154 62.478 63.100 -0.780 0.000 0.785 241 P CB 0.497 31.335 31.700 -1.437 0.000 0.923 242 K N 2.133 122.140 120.400 -0.655 0.000 2.334 242 K HA 0.270 4.593 4.320 0.005 0.000 0.265 242 K C -0.633 175.733 176.600 -0.390 0.000 1.039 242 K CA -0.151 55.904 56.287 -0.387 0.000 0.920 242 K CB 1.032 33.406 32.500 -0.210 0.000 1.160 242 K HN 0.526 nan 8.250 nan 0.000 0.451 243 W N 0.874 122.144 121.300 -0.051 0.000 2.516 243 W HA 0.457 5.120 4.660 0.005 0.000 0.343 243 W C 0.248 176.776 176.519 0.015 0.000 1.094 243 W CA -0.940 56.398 57.345 -0.010 0.000 1.250 243 W CB 1.688 31.157 29.460 0.016 0.000 1.308 243 W HN 0.468 nan 8.180 nan 0.000 0.588 244 A N 2.690 125.666 122.820 0.260 0.000 2.302 244 A HA 0.513 4.836 4.320 0.005 0.000 0.285 244 A C 0.214 177.913 177.584 0.191 0.000 1.105 244 A CA -0.597 51.545 52.037 0.175 0.000 0.816 244 A CB 0.605 19.679 19.000 0.124 0.000 1.067 244 A HN 0.698 nan 8.150 nan 0.000 0.489 245 R N 0.348 120.953 120.500 0.175 0.000 2.679 245 R HA 0.273 4.616 4.340 0.005 0.000 0.269 245 R C 0.028 176.413 176.300 0.142 0.000 1.076 245 R CA 0.062 56.273 56.100 0.185 0.000 1.160 245 R CB 0.363 30.786 30.300 0.205 0.000 1.054 245 R HN 0.898 nan 8.270 nan 0.000 0.507 246 Q N 1.785 121.662 119.800 0.129 0.000 2.387 246 Q HA 0.271 4.614 4.340 0.005 0.000 0.273 246 Q C -1.334 174.733 176.000 0.111 0.000 1.089 246 Q CA -1.119 54.736 55.803 0.088 0.000 0.824 246 Q CB 1.768 30.529 28.738 0.039 0.000 1.367 246 Q HN 0.474 nan 8.270 nan 0.000 0.443 247 D N 1.808 122.265 120.400 0.095 0.000 2.443 247 D HA 0.015 4.658 4.640 0.005 0.000 0.239 247 D C 0.108 176.493 176.300 0.141 0.000 1.136 247 D CA 0.263 54.343 54.000 0.134 0.000 0.879 247 D CB 0.389 41.236 40.800 0.079 0.000 1.195 247 D HN 0.560 nan 8.370 nan 0.000 0.443 248 F N 0.738 120.656 119.950 -0.053 0.000 2.365 248 F HA -0.214 4.316 4.527 0.006 0.000 0.300 248 F C 2.646 178.386 175.800 -0.099 0.000 1.090 248 F CA 0.830 58.773 58.000 -0.094 0.000 1.408 248 F CB 0.129 39.062 39.000 -0.113 0.000 1.060 248 F HN 0.330 nan 8.300 nan 0.000 0.534 249 S N 0.033 115.792 115.700 0.099 0.000 2.419 249 S HA -0.277 4.196 4.470 0.005 0.000 0.235 249 S C 1.899 176.484 174.600 -0.026 0.000 1.019 249 S CA 1.450 59.664 58.200 0.024 0.000 0.982 249 S CB -0.424 62.790 63.200 0.023 0.000 0.789 249 S HN 0.492 nan 8.310 nan 0.000 0.490 250 K N 0.925 121.303 120.400 -0.037 0.000 2.211 250 K HA 0.081 4.404 4.320 0.005 0.000 0.201 250 K C 2.126 178.647 176.600 -0.132 0.000 1.052 250 K CA 0.997 57.242 56.287 -0.070 0.000 0.973 250 K CB -0.082 32.388 32.500 -0.051 0.000 0.766 250 K HN 0.401 nan 8.250 nan 0.000 0.466 251 V N -0.612 119.183 119.914 -0.198 0.000 2.407 251 V HA -0.020 4.103 4.120 0.005 0.000 0.245 251 V C 1.265 177.168 176.094 -0.319 0.000 1.041 251 V CA 1.137 63.248 62.300 -0.315 0.000 1.040 251 V CB 0.070 31.573 31.823 -0.533 0.000 0.671 251 V HN 0.102 nan 8.190 nan 0.000 0.455 252 V N -2.195 117.552 119.914 -0.278 0.000 2.759 252 V HA 0.552 4.675 4.120 0.005 0.000 0.342 252 V C -2.529 173.459 176.094 -0.177 0.000 1.228 252 V CA -1.949 60.193 62.300 -0.263 0.000 1.302 252 V CB -0.266 31.354 31.823 -0.339 0.000 1.496 252 V HN 0.408 nan 8.190 nan 0.000 0.628 253 P HA 0.339 nan 4.420 nan 0.000 0.275 253 P C -2.609 174.637 177.300 -0.090 0.000 1.228 253 P CA -1.331 61.714 63.100 -0.092 0.000 0.786 253 P CB 1.051 32.706 31.700 -0.075 0.000 0.927 254 P HA 0.222 nan 4.420 nan 0.000 0.215 254 P C -0.276 177.005 177.300 -0.031 0.000 1.872 254 P CA -0.685 62.390 63.100 -0.042 0.000 0.996 254 P CB 0.006 31.690 31.700 -0.027 0.000 1.772 255 L N 2.290 123.476 121.223 -0.061 0.000 2.456 255 L HA 0.144 4.487 4.340 0.005 0.000 0.272 255 L C 0.469 177.333 176.870 -0.010 0.000 1.189 255 L CA 0.294 55.104 54.840 -0.049 0.000 0.846 255 L CB -0.052 41.911 42.059 -0.160 0.000 1.111 255 L HN 0.124 nan 8.230 nan 0.000 0.475 256 D N 1.617 122.047 120.400 0.050 0.000 2.398 256 D HA 0.071 4.714 4.640 0.005 0.000 0.247 256 D C 0.766 177.088 176.300 0.036 0.000 1.227 256 D CA -0.339 53.696 54.000 0.059 0.000 0.980 256 D CB 0.438 41.302 40.800 0.107 0.000 1.106 256 D HN 0.562 nan 8.370 nan 0.000 0.493 257 E N -0.349 119.874 120.200 0.038 0.000 2.118 257 E HA -0.213 4.140 4.350 0.005 0.000 0.195 257 E C 1.112 177.735 176.600 0.038 0.000 0.992 257 E CA 1.427 57.840 56.400 0.022 0.000 0.804 257 E CB -0.310 29.404 29.700 0.024 0.000 0.741 257 E HN 0.482 nan 8.360 nan 0.000 0.458 258 D N -1.047 119.421 120.400 0.113 0.000 2.097 258 D HA -0.094 4.549 4.640 0.005 0.000 0.195 258 D C 1.825 178.109 176.300 -0.026 0.000 0.989 258 D CA 1.514 55.646 54.000 0.220 0.000 0.827 258 D CB -0.642 40.379 40.800 0.368 0.000 0.966 258 D HN 0.372 nan 8.370 nan 0.000 0.456 259 G N 0.593 109.254 108.800 -0.232 0.000 2.408 259 G HA2 -0.244 3.719 3.960 0.005 0.000 0.217 259 G HA3 -0.244 3.719 3.960 0.005 0.000 0.217 259 G C 1.747 176.399 174.900 -0.414 0.000 1.150 259 G CA 0.236 44.837 45.100 -0.831 0.000 0.776 259 G HN 0.201 nan 8.290 nan 0.000 0.542 260 R N 0.434 120.804 120.500 -0.216 0.000 2.075 260 R HA -0.059 4.284 4.340 0.005 0.000 0.232 260 R C 2.995 179.167 176.300 -0.212 0.000 1.126 260 R CA 1.468 57.490 56.100 -0.131 0.000 0.963 260 R CB -0.495 29.774 30.300 -0.051 0.000 0.858 260 R HN 0.465 nan 8.270 nan 0.000 0.435 261 S N 1.246 116.848 115.700 -0.164 0.000 2.356 261 S HA -0.151 4.322 4.470 0.005 0.000 0.223 261 S C 2.018 176.507 174.600 -0.185 0.000 1.032 261 S CA 1.173 59.297 58.200 -0.126 0.000 1.005 261 S CB -0.205 63.043 63.200 0.079 0.000 0.867 261 S HN 0.256 nan 8.310 nan 0.000 0.449 262 L N 1.224 122.215 121.223 -0.387 0.000 2.017 262 L HA 0.089 4.432 4.340 0.005 0.000 0.208 262 L C 2.275 179.000 176.870 -0.242 0.000 1.073 262 L CA 1.967 56.466 54.840 -0.567 0.000 0.745 262 L CB -1.091 40.389 42.059 -0.964 0.000 0.894 262 L HN 0.477 nan 8.230 nan 0.000 0.432 263 L N -0.320 120.816 121.223 -0.145 0.000 2.042 263 L HA -0.186 4.157 4.340 0.005 0.000 0.210 263 L C 2.774 179.615 176.870 -0.048 0.000 1.076 263 L CA 2.207 57.040 54.840 -0.012 0.000 0.749 263 L CB -1.020 41.018 42.059 -0.035 0.000 0.893 263 L HN 0.635 nan 8.230 nan 0.000 0.432 264 S N -1.318 114.200 115.700 -0.303 0.000 2.383 264 S HA -0.272 4.202 4.470 0.005 0.000 0.229 264 S C 1.845 176.089 174.600 -0.593 0.000 1.030 264 S CA 1.402 59.217 58.200 -0.641 0.000 1.002 264 S CB -0.729 61.825 63.200 -1.077 0.000 0.829 264 S HN 0.719 nan 8.310 nan 0.000 0.467 265 Q N 0.044 119.561 119.800 -0.472 0.000 2.311 265 Q HA 0.198 4.541 4.340 0.005 0.000 0.203 265 Q C 2.066 177.929 176.000 -0.229 0.000 0.954 265 Q CA 0.969 56.480 55.803 -0.486 0.000 0.885 265 Q CB -0.272 28.403 28.738 -0.106 0.000 0.963 265 Q HN 0.639 nan 8.270 nan 0.000 0.471 266 M N -0.166 119.349 119.600 -0.142 0.000 2.506 266 M HA 0.003 4.486 4.480 0.005 0.000 0.260 266 M C 1.042 177.308 176.300 -0.056 0.000 1.104 266 M CA 0.887 56.167 55.300 -0.033 0.000 1.112 266 M CB 0.466 33.062 32.600 -0.006 0.000 1.401 266 M HN 0.121 nan 8.290 nan 0.000 0.473 267 L N -1.204 119.928 121.223 -0.152 0.000 2.965 267 L HA 0.213 4.556 4.340 0.005 0.000 0.254 267 L C -0.116 176.789 176.870 0.058 0.000 1.220 267 L CA -0.352 54.364 54.840 -0.206 0.000 1.023 267 L CB -0.571 41.288 42.059 -0.334 0.000 1.355 267 L HN 0.196 nan 8.230 nan 0.000 0.545 268 H N -1.293 117.836 119.070 0.097 0.000 2.928 268 H HA -0.047 4.512 4.556 0.005 0.000 0.338 268 H C 0.538 175.892 175.328 0.043 0.000 1.047 268 H CA -0.092 55.992 56.048 0.059 0.000 1.435 268 H CB 1.051 30.834 29.762 0.035 0.000 1.428 268 H HN 0.028 nan 8.280 nan 0.000 0.590 269 Y N 0.859 121.228 120.300 0.115 0.000 2.097 269 Y HA -0.210 4.343 4.550 0.005 0.000 0.282 269 Y C 1.390 176.659 175.900 -1.052 0.000 1.152 269 Y CA 1.453 59.364 58.100 -0.315 0.000 1.136 269 Y CB -0.095 38.294 38.460 -0.119 0.000 0.975 269 Y HN 0.649 nan 8.280 nan 0.000 0.498 270 D N 0.502 120.508 120.400 -0.657 0.000 2.358 270 D HA 0.024 4.667 4.640 0.005 0.000 0.258 270 D C -1.924 174.188 176.300 -0.313 0.000 1.223 270 D CA -1.901 51.633 54.000 -0.777 0.000 0.886 270 D CB 1.189 41.814 40.800 -0.290 0.000 1.120 270 D HN 0.034 nan 8.370 nan 0.000 0.482 271 P HA -0.122 nan 4.420 nan 0.000 0.217 271 P C 0.465 177.786 177.300 0.036 0.000 1.148 271 P CA 1.184 64.273 63.100 -0.019 0.000 0.828 271 P CB 0.219 31.959 31.700 0.067 0.000 0.783 272 N N -1.183 117.537 118.700 0.032 0.000 2.396 272 N HA -0.081 4.662 4.740 0.005 0.000 0.180 272 N C 1.374 176.903 175.510 0.033 0.000 1.028 272 N CA 0.691 53.769 53.050 0.047 0.000 0.893 272 N CB -0.159 38.364 38.487 0.060 0.000 0.967 272 N HN -0.012 nan 8.380 nan 0.000 0.440 273 K N 0.459 120.860 120.400 0.002 0.000 2.323 273 K HA 0.143 4.466 4.320 0.005 0.000 0.197 273 K C 0.334 177.001 176.600 0.113 0.000 1.043 273 K CA 0.035 56.307 56.287 -0.026 0.000 0.997 273 K CB 0.152 32.537 32.500 -0.191 0.000 0.807 273 K HN 0.094 nan 8.250 nan 0.000 0.497 274 R N 1.176 121.768 120.500 0.154 0.000 2.570 274 R HA 0.080 4.423 4.340 0.005 0.000 0.277 274 R C 0.130 176.541 176.300 0.186 0.000 1.039 274 R CA -0.041 56.194 56.100 0.225 0.000 1.065 274 R CB 0.143 30.555 30.300 0.186 0.000 0.964 274 R HN 0.097 nan 8.270 nan 0.000 0.428 275 I N 2.932 123.613 120.570 0.186 0.000 2.813 275 I HA -0.062 4.112 4.170 0.005 0.000 0.287 275 I C 0.323 176.529 176.117 0.149 0.000 1.196 275 I CA 0.449 61.843 61.300 0.157 0.000 1.421 275 I CB 0.790 38.876 38.000 0.143 0.000 1.365 275 I HN 0.789 nan 8.210 nan 0.000 0.591 276 S N 5.661 121.447 115.700 0.142 0.000 2.652 276 S HA 0.464 4.937 4.470 0.005 0.000 0.270 276 S C 0.987 175.681 174.600 0.157 0.000 1.243 276 S CA -0.200 58.091 58.200 0.151 0.000 0.999 276 S CB 1.654 64.931 63.200 0.128 0.000 0.973 276 S HN 0.814 nan 8.310 nan 0.000 0.544 277 A N 1.416 124.342 122.820 0.176 0.000 1.902 277 A HA -0.074 4.249 4.320 0.005 0.000 0.217 277 A C 2.144 179.778 177.584 0.084 0.000 1.181 277 A CA 1.918 54.024 52.037 0.115 0.000 0.623 277 A CB -1.068 17.973 19.000 0.069 0.000 0.818 277 A HN 0.923 nan 8.150 nan 0.000 0.443 278 K N -0.184 120.269 120.400 0.089 0.000 2.032 278 K HA -0.075 4.248 4.320 0.005 0.000 0.209 278 K C 2.050 178.713 176.600 0.105 0.000 1.048 278 K CA 1.562 57.893 56.287 0.074 0.000 0.927 278 K CB -0.393 32.148 32.500 0.070 0.000 0.712 278 K HN 0.370 nan 8.250 nan 0.000 0.441 279 A N 0.373 123.268 122.820 0.124 0.000 1.930 279 A HA -0.012 4.311 4.320 0.005 0.000 0.217 279 A C 2.298 180.008 177.584 0.209 0.000 1.175 279 A CA 1.681 53.807 52.037 0.148 0.000 0.627 279 A CB -0.861 18.222 19.000 0.138 0.000 0.815 279 A HN 0.425 nan 8.150 nan 0.000 0.443 280 A N -0.130 122.821 122.820 0.217 0.000 1.972 280 A HA -0.046 4.277 4.320 0.005 0.000 0.219 280 A C 2.080 179.936 177.584 0.453 0.000 1.169 280 A CA 1.409 53.632 52.037 0.311 0.000 0.635 280 A CB -0.596 18.552 19.000 0.246 0.000 0.810 280 A HN 0.480 nan 8.150 nan 0.000 0.446 281 L N -1.090 120.296 121.223 0.272 0.000 2.191 281 L HA -0.174 4.169 4.340 0.005 0.000 0.212 281 L C 2.684 179.811 176.870 0.427 0.000 1.103 281 L CA 0.969 55.960 54.840 0.252 0.000 0.769 281 L CB -0.312 41.775 42.059 0.046 0.000 0.908 281 L HN 0.441 nan 8.230 nan 0.000 0.438 282 A N -2.370 120.652 122.820 0.337 0.000 2.275 282 A HA -0.037 4.286 4.320 0.005 0.000 0.212 282 A C 0.909 178.666 177.584 0.289 0.000 1.201 282 A CA -0.168 52.034 52.037 0.276 0.000 0.843 282 A CB -0.570 18.534 19.000 0.174 0.000 0.873 282 A HN 0.300 nan 8.150 nan 0.000 0.492 283 H N 0.804 120.057 119.070 0.305 0.000 2.897 283 H HA 0.084 4.643 4.556 0.005 0.000 0.347 283 H C -1.730 173.694 175.328 0.160 0.000 1.068 283 H CA -1.103 55.067 56.048 0.203 0.000 1.426 283 H CB 1.130 30.997 29.762 0.175 0.000 1.410 283 H HN 0.013 nan 8.280 nan 0.000 0.597 284 P HA -0.190 nan 4.420 nan 0.000 0.218 284 P C 1.416 178.803 177.300 0.146 0.000 1.146 284 P CA 0.893 63.997 63.100 0.006 0.000 0.813 284 P CB -0.207 31.425 31.700 -0.113 0.000 0.778 285 F N -0.342 119.698 119.950 0.150 0.000 2.192 285 F HA -0.164 4.365 4.527 0.005 0.000 0.301 285 F C 1.423 177.011 175.800 -0.353 0.000 1.079 285 F CA 1.406 59.293 58.000 -0.189 0.000 1.303 285 F CB -0.683 38.014 39.000 -0.506 0.000 1.024 285 F HN -0.179 nan 8.300 nan 0.000 0.494 286 F N -0.325 119.653 119.950 0.047 0.000 2.692 286 F HA 0.117 4.647 4.527 0.005 0.000 0.303 286 F C 2.042 177.700 175.800 -0.237 0.000 1.114 286 F CA -0.013 57.856 58.000 -0.218 0.000 1.361 286 F CB -1.006 37.892 39.000 -0.169 0.000 1.063 286 F HN -0.051 nan 8.300 nan 0.000 0.550 287 Q N 1.235 121.021 119.800 -0.022 0.000 2.135 287 Q HA -0.183 4.160 4.340 0.005 0.000 0.204 287 Q C 1.147 177.094 176.000 -0.089 0.000 0.981 287 Q CA 1.810 57.591 55.803 -0.036 0.000 0.856 287 Q CB -0.315 28.408 28.738 -0.025 0.000 0.902 287 Q HN 0.445 nan 8.270 nan 0.000 0.425 288 D N -1.463 118.855 120.400 -0.137 0.000 2.615 288 D HA 0.061 4.704 4.640 0.005 0.000 0.236 288 D C -0.220 175.973 176.300 -0.179 0.000 1.233 288 D CA -0.361 53.554 54.000 -0.140 0.000 0.829 288 D CB -0.441 40.284 40.800 -0.126 0.000 1.024 288 D HN 0.015 nan 8.370 nan 0.000 0.490 289 V N 1.256 121.036 119.914 -0.223 0.000 2.740 289 V HA 0.405 4.528 4.120 0.005 0.000 0.303 289 V C 0.436 176.410 176.094 -0.200 0.000 1.054 289 V CA 0.733 62.879 62.300 -0.257 0.000 1.106 289 V CB 0.923 32.460 31.823 -0.477 0.000 0.957 289 V HN 0.639 nan 8.190 nan 0.000 0.486 290 T N 3.112 117.581 114.554 -0.142 0.000 2.716 290 T HA 0.493 4.846 4.350 0.005 0.000 0.286 290 T C -0.593 174.073 174.700 -0.058 0.000 1.052 290 T CA -0.861 61.186 62.100 -0.090 0.000 1.024 290 T CB 1.651 70.474 68.868 -0.074 0.000 1.349 290 T HN 0.604 nan 8.240 nan 0.000 0.525 291 K N 2.119 122.498 120.400 -0.035 0.000 2.679 291 K HA 0.379 4.702 4.320 0.005 0.000 0.188 291 K C -2.486 174.096 176.600 -0.029 0.000 1.055 291 K CA -1.760 54.517 56.287 -0.016 0.000 1.006 291 K CB 0.474 32.982 32.500 0.012 0.000 1.317 291 K HN 0.480 nan 8.250 nan 0.000 0.584 292 P HA 0.064 nan 4.420 nan 0.000 0.274 292 P C -0.396 176.876 177.300 -0.046 0.000 1.237 292 P CA -0.522 62.548 63.100 -0.049 0.000 0.793 292 P CB 1.028 32.693 31.700 -0.059 0.000 0.977 293 V N 3.757 123.654 119.914 -0.028 0.000 2.465 293 V HA 0.268 4.391 4.120 0.005 0.000 0.279 293 V C -1.589 174.502 176.094 -0.005 0.000 1.045 293 V CA -1.317 60.971 62.300 -0.021 0.000 0.938 293 V CB 0.836 32.645 31.823 -0.024 0.000 0.986 293 V HN 0.689 nan 8.190 nan 0.000 0.467 294 P HA 0.192 nan 4.420 nan 0.000 0.276 294 P C -0.869 176.515 177.300 0.140 0.000 1.244 294 P CA -0.410 62.724 63.100 0.056 0.000 0.801 294 P CB 0.575 32.185 31.700 -0.150 0.000 1.006 295 H N 1.310 120.505 119.070 0.207 0.000 2.914 295 H HA 0.343 4.902 4.556 0.005 0.000 0.264 295 H C -0.256 175.216 175.328 0.241 0.000 1.433 295 H CA -0.428 55.727 56.048 0.178 0.000 1.342 295 H CB -0.466 29.390 29.762 0.158 0.000 1.582 295 H HN 0.182 nan 8.280 nan 0.000 0.525 296 L N 5.148 126.541 121.223 0.283 0.000 2.343 296 L HA 0.475 4.818 4.340 0.005 0.000 0.275 296 L C 0.058 177.055 176.870 0.212 0.000 1.056 296 L CA -0.838 54.141 54.840 0.232 0.000 0.804 296 L CB 1.285 43.389 42.059 0.074 0.000 1.203 296 L HN 0.685 nan 8.230 nan 0.000 0.440 297 R N 4.489 125.106 120.500 0.195 0.000 2.576 297 R HA 0.502 4.845 4.340 0.005 0.000 0.283 297 R C -1.251 175.125 176.300 0.126 0.000 1.493 297 R CA -0.582 55.608 56.100 0.150 0.000 1.170 297 R CB 0.616 31.005 30.300 0.148 0.000 1.189 297 R HN 0.435 nan 8.270 nan 0.000 0.542 298 L N 0.000 121.289 121.223 0.109 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.922 54.840 0.137 0.000 0.813 298 L CB 0.000 42.155 42.059 0.160 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502