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 1h08_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGXXXXXXX HEVVTLWYRA 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.432 32.600 -0.280 0.000 1.302 2 E N 0.253 120.411 120.200 -0.070 0.000 2.401 2 E HA -0.072 4.301 4.350 0.038 0.000 0.199 2 E C 0.506 177.020 176.600 -0.143 0.000 1.023 2 E CA 0.988 57.337 56.400 -0.084 0.000 0.859 2 E CB -0.372 29.283 29.700 -0.075 0.000 0.780 2 E HN 0.517 nan 8.360 nan 0.000 0.523 3 N N -0.003 118.552 118.700 -0.243 0.000 2.268 3 N HA 0.125 4.888 4.740 0.038 0.000 0.204 3 N C -0.888 174.136 175.510 -0.809 0.000 1.124 3 N CA 0.216 52.964 53.050 -0.503 0.000 0.838 3 N CB 0.204 38.308 38.487 -0.637 0.000 0.994 3 N HN 0.052 nan 8.380 nan 0.000 0.489 4 F N 0.304 120.197 119.950 -0.095 0.000 2.578 4 F HA 0.327 4.878 4.527 0.040 0.000 0.311 4 F C 0.098 175.840 175.800 -0.097 0.000 1.094 4 F CA -1.002 56.943 58.000 -0.091 0.000 0.923 4 F CB 1.956 40.895 39.000 -0.101 0.000 1.230 4 F HN -0.260 nan 8.300 nan 0.000 0.450 5 Q N 3.574 123.440 119.800 0.109 0.000 2.341 5 Q HA 0.369 4.732 4.340 0.038 0.000 0.268 5 Q C -1.171 174.830 176.000 0.002 0.000 1.013 5 Q CA -0.828 54.987 55.803 0.019 0.000 0.798 5 Q CB 1.159 29.892 28.738 -0.008 0.000 1.253 5 Q HN 0.579 nan 8.270 nan 0.000 0.457 6 K N 2.668 123.032 120.400 -0.059 0.000 2.416 6 K HA 0.047 4.390 4.320 0.038 0.000 0.283 6 K C 0.381 176.953 176.600 -0.047 0.000 1.037 6 K CA -0.206 56.019 56.287 -0.104 0.000 0.995 6 K CB 1.199 33.525 32.500 -0.291 0.000 0.938 6 K HN 0.461 nan 8.250 nan 0.000 0.475 7 V N 1.650 121.557 119.914 -0.012 0.000 2.672 7 V HA 0.031 4.174 4.120 0.038 0.000 0.242 7 V C 0.606 176.722 176.094 0.036 0.000 1.059 7 V CA 1.638 63.934 62.300 -0.006 0.000 1.081 7 V CB 0.113 31.910 31.823 -0.044 0.000 0.752 7 V HN 0.939 nan 8.190 nan 0.000 0.472 8 E N -1.083 119.177 120.200 0.100 0.000 2.392 8 E HA 0.600 4.973 4.350 0.038 0.000 0.281 8 E C -0.648 176.109 176.600 0.261 0.000 1.088 8 E CA -0.263 56.227 56.400 0.150 0.000 0.850 8 E CB 0.752 30.505 29.700 0.089 0.000 1.267 8 E HN 0.320 nan 8.360 nan 0.000 0.438 9 K N 1.255 121.790 120.400 0.226 0.000 2.284 9 K HA 0.657 5.000 4.320 0.038 0.000 0.287 9 K C 0.898 177.500 176.600 0.003 0.000 1.081 9 K CA 0.183 56.501 56.287 0.051 0.000 0.910 9 K CB -0.751 31.744 32.500 -0.007 0.000 1.088 9 K HN 1.343 nan 8.250 nan 0.000 0.478 10 I N -1.142 119.419 120.570 -0.015 0.000 3.883 10 I HA 0.465 4.658 4.170 0.038 0.000 0.326 10 I C 0.672 176.774 176.117 -0.025 0.000 1.283 10 I CA -0.084 61.232 61.300 0.026 0.000 1.161 10 I CB 0.374 38.441 38.000 0.112 0.000 1.012 10 I HN 0.609 nan 8.210 nan 0.000 0.421 11 G N 0.766 109.510 108.800 -0.093 0.000 2.361 11 G HA2 0.429 4.412 3.960 0.038 0.000 0.299 11 G HA3 0.429 4.412 3.960 0.038 0.000 0.299 11 G C -1.230 173.585 174.900 -0.141 0.000 1.544 11 G CA -0.051 44.992 45.100 -0.095 0.000 0.860 11 G HN 0.153 nan 8.290 nan 0.000 0.610 12 E N 0.196 120.327 120.200 -0.115 0.000 2.731 12 E HA 0.666 5.039 4.350 0.038 0.000 0.220 12 E C 0.978 177.517 176.600 -0.103 0.000 1.087 12 E CA 0.046 56.372 56.400 -0.124 0.000 1.020 12 E CB 0.568 30.200 29.700 -0.115 0.000 1.339 12 E HN 1.835 nan 8.360 nan 0.000 0.444 13 G N 0.377 109.131 108.800 -0.076 0.000 2.855 13 G HA2 0.083 4.066 3.960 0.038 0.000 0.248 13 G HA3 0.083 4.066 3.960 0.038 0.000 0.248 13 G C 1.375 176.217 174.900 -0.096 0.000 1.243 13 G CA 0.583 45.660 45.100 -0.039 0.000 0.881 13 G HN 0.427 nan 8.290 nan 0.000 0.598 14 T N -0.272 114.164 114.554 -0.198 0.000 2.708 14 T HA -0.118 4.255 4.350 0.038 0.000 0.266 14 T C 0.380 174.825 174.700 -0.425 0.000 1.037 14 T CA 1.852 63.669 62.100 -0.471 0.000 1.146 14 T CB -0.264 68.049 68.868 -0.925 0.000 0.865 14 T HN 0.530 nan 8.240 nan 0.000 0.435 15 Y N 1.075 121.317 120.300 -0.096 0.000 2.842 15 Y HA 0.677 5.251 4.550 0.039 0.000 0.334 15 Y C 0.618 176.379 175.900 -0.231 0.000 1.019 15 Y CA -2.125 55.866 58.100 -0.181 0.000 1.258 15 Y CB -0.009 38.308 38.460 -0.239 0.000 1.106 15 Y HN 0.391 nan 8.280 nan 0.000 0.545 16 G N -0.086 108.695 108.800 -0.031 0.000 2.555 16 G HA2 0.109 4.092 3.960 0.038 0.000 0.686 16 G HA3 0.109 4.092 3.960 0.038 0.000 0.686 16 G C -1.808 173.050 174.900 -0.071 0.000 1.275 16 G CA -0.610 44.443 45.100 -0.078 0.000 0.871 16 G HN 0.824 nan 8.290 nan 0.000 0.603 17 V N -0.157 119.700 119.914 -0.096 0.000 2.713 17 V HA 0.814 4.957 4.120 0.038 0.000 0.307 17 V C 0.237 176.198 176.094 -0.221 0.000 1.052 17 V CA -0.426 61.754 62.300 -0.201 0.000 0.967 17 V CB 1.764 33.414 31.823 -0.289 0.000 1.019 17 V HN 1.279 nan 8.190 nan 0.000 0.459 18 V N 6.401 126.130 119.914 -0.310 0.000 2.495 18 V HA 0.566 4.709 4.120 0.038 0.000 0.298 18 V C -1.146 174.767 176.094 -0.302 0.000 1.031 18 V CA -0.541 61.657 62.300 -0.169 0.000 0.871 18 V CB 1.436 33.233 31.823 -0.045 0.000 0.988 18 V HN 0.852 nan 8.190 nan 0.000 0.432 19 Y N 2.031 122.374 120.300 0.072 0.000 2.536 19 Y HA 0.531 5.106 4.550 0.041 0.000 0.347 19 Y C 0.161 176.088 175.900 0.045 0.000 1.000 19 Y CA -1.008 57.123 58.100 0.051 0.000 1.051 19 Y CB 1.884 40.363 38.460 0.032 0.000 1.259 19 Y HN 0.496 nan 8.280 nan 0.000 0.468 20 K N 1.810 122.321 120.400 0.186 0.000 2.201 20 K HA 0.836 5.179 4.320 0.038 0.000 0.278 20 K C -1.131 175.456 176.600 -0.021 0.000 1.027 20 K CA -0.216 56.060 56.287 -0.018 0.000 0.909 20 K CB 0.621 33.028 32.500 -0.156 0.000 1.062 20 K HN 0.833 nan 8.250 nan 0.000 0.465 21 A N 3.820 126.601 122.820 -0.065 0.000 2.593 21 A HA 0.572 4.915 4.320 0.038 0.000 0.290 21 A C -1.546 176.056 177.584 0.031 0.000 1.126 21 A CA -0.919 51.117 52.037 -0.002 0.000 0.695 21 A CB 1.591 20.608 19.000 0.027 0.000 1.290 21 A HN 0.796 nan 8.150 nan 0.000 0.414 22 R N 1.247 121.805 120.500 0.097 0.000 2.599 22 R HA 0.293 4.656 4.340 0.038 0.000 0.295 22 R C -1.176 175.211 176.300 0.144 0.000 0.963 22 R CA -0.667 55.489 56.100 0.093 0.000 0.883 22 R CB 1.215 31.521 30.300 0.011 0.000 1.171 22 R HN 0.836 nan 8.270 nan 0.000 0.450 23 N N 3.811 122.569 118.700 0.096 0.000 2.406 23 N HA -0.016 4.747 4.740 0.038 0.000 0.265 23 N C 0.211 175.618 175.510 -0.171 0.000 1.203 23 N CA 0.403 53.358 53.050 -0.158 0.000 0.945 23 N CB 0.959 39.379 38.487 -0.111 0.000 1.165 23 N HN 0.628 nan 8.380 nan 0.000 0.485 24 K N 2.270 122.533 120.400 -0.228 0.000 2.228 24 K HA -0.201 4.142 4.320 0.038 0.000 0.205 24 K C 1.369 177.889 176.600 -0.132 0.000 1.045 24 K CA 1.106 57.302 56.287 -0.152 0.000 0.931 24 K CB 0.172 32.577 32.500 -0.158 0.000 0.727 24 K HN 0.432 nan 8.250 nan 0.000 0.458 25 L N 0.117 121.242 121.223 -0.163 0.000 2.185 25 L HA -0.058 4.305 4.340 0.038 0.000 0.198 25 L C 2.265 179.085 176.870 -0.082 0.000 1.079 25 L CA 1.813 56.583 54.840 -0.117 0.000 0.780 25 L CB -0.655 41.325 42.059 -0.131 0.000 0.955 25 L HN 0.166 nan 8.230 nan 0.000 0.462 26 T N -3.405 111.100 114.554 -0.082 0.000 3.055 26 T HA 0.210 4.583 4.350 0.038 0.000 0.265 26 T C 1.561 176.244 174.700 -0.027 0.000 1.111 26 T CA 0.552 62.626 62.100 -0.043 0.000 1.118 26 T CB -0.370 68.482 68.868 -0.026 0.000 0.909 26 T HN 0.686 nan 8.240 nan 0.000 0.501 27 G N 1.381 110.160 108.800 -0.036 0.000 2.184 27 G HA2 -0.322 3.661 3.960 0.038 0.000 0.264 27 G HA3 -0.322 3.661 3.960 0.038 0.000 0.264 27 G C -0.096 174.807 174.900 0.005 0.000 0.975 27 G CA 0.352 45.441 45.100 -0.019 0.000 0.642 27 G HN 0.891 nan 8.290 nan 0.000 0.536 28 E N 0.397 120.610 120.200 0.022 0.000 2.452 28 E HA 0.340 4.713 4.350 0.038 0.000 0.261 28 E C 0.242 176.886 176.600 0.073 0.000 0.987 28 E CA -0.277 56.156 56.400 0.055 0.000 0.926 28 E CB 0.556 30.302 29.700 0.076 0.000 0.934 28 E HN 0.151 nan 8.360 nan 0.000 0.452 29 V N 6.041 125.989 119.914 0.057 0.000 2.439 29 V HA 0.336 4.479 4.120 0.038 0.000 0.282 29 V C 0.251 176.386 176.094 0.069 0.000 1.039 29 V CA -0.182 62.121 62.300 0.004 0.000 0.913 29 V CB 0.952 32.728 31.823 -0.079 0.000 0.983 29 V HN 0.589 nan 8.190 nan 0.000 0.460 30 V N 2.280 122.222 119.914 0.045 0.000 3.165 30 V HA 1.023 5.166 4.120 0.038 0.000 0.309 30 V C -0.372 175.804 176.094 0.138 0.000 1.267 30 V CA -0.986 61.405 62.300 0.151 0.000 1.067 30 V CB 2.012 33.914 31.823 0.133 0.000 1.082 30 V HN 1.008 nan 8.190 nan 0.000 0.451 31 A N 1.571 124.554 122.820 0.271 0.000 2.271 31 A HA 0.838 5.181 4.320 0.038 0.000 0.317 31 A C -0.985 176.728 177.584 0.214 0.000 1.245 31 A CA -0.452 51.764 52.037 0.299 0.000 0.857 31 A CB 0.849 20.080 19.000 0.385 0.000 1.175 31 A HN 1.395 nan 8.150 nan 0.000 0.512 32 L N 2.473 123.783 121.223 0.145 0.000 2.287 32 L HA 0.537 4.900 4.340 0.038 0.000 0.287 32 L C -0.049 176.951 176.870 0.216 0.000 1.022 32 L CA -0.122 54.769 54.840 0.085 0.000 0.814 32 L CB 1.208 43.230 42.059 -0.062 0.000 1.217 32 L HN 0.647 nan 8.230 nan 0.000 0.420 33 K N 5.052 125.586 120.400 0.223 0.000 2.307 33 K HA 0.341 4.684 4.320 0.038 0.000 0.263 33 K C -0.875 175.805 176.600 0.133 0.000 0.973 33 K CA -0.670 55.736 56.287 0.197 0.000 0.846 33 K CB 0.935 33.593 32.500 0.264 0.000 1.100 33 K HN 0.598 nan 8.250 nan 0.000 0.438 34 K N 7.054 127.503 120.400 0.083 0.000 2.264 34 K HA 0.179 4.522 4.320 0.038 0.000 0.277 34 K C 0.107 176.588 176.600 -0.199 0.000 1.067 34 K CA -0.705 55.503 56.287 -0.131 0.000 0.900 34 K CB 0.488 32.985 32.500 -0.006 0.000 1.124 34 K HN 0.493 nan 8.250 nan 0.000 0.469 45 P HA 0.141 nan 4.420 nan 0.000 0.264 45 P C 1.142 178.437 177.300 -0.009 0.000 1.183 45 P CA 0.379 63.491 63.100 0.019 0.000 0.763 45 P CB 0.731 32.443 31.700 0.021 0.000 0.807 46 S N 0.451 116.152 115.700 0.001 0.000 2.399 46 S HA -0.194 4.299 4.470 0.038 0.000 0.231 46 S C 1.914 176.496 174.600 -0.030 0.000 1.022 46 S CA 1.573 59.769 58.200 -0.008 0.000 0.983 46 S CB -1.150 62.056 63.200 0.010 0.000 0.803 46 S HN 0.607 nan 8.310 nan 0.000 0.480 47 T N 1.750 116.285 114.554 -0.030 0.000 2.788 47 T HA -0.004 4.369 4.350 0.038 0.000 0.268 47 T C 1.924 176.573 174.700 -0.085 0.000 1.044 47 T CA 1.597 63.669 62.100 -0.046 0.000 1.139 47 T CB -0.871 67.976 68.868 -0.035 0.000 0.867 47 T HN 0.590 nan 8.240 nan 0.000 0.454 48 A N 1.863 124.623 122.820 -0.100 0.000 1.877 48 A HA 0.025 4.368 4.320 0.038 0.000 0.216 48 A C 2.307 179.781 177.584 -0.184 0.000 1.186 48 A CA 1.548 53.474 52.037 -0.185 0.000 0.620 48 A CB -0.709 18.214 19.000 -0.128 0.000 0.822 48 A HN 0.549 nan 8.150 nan 0.000 0.443 49 I N 0.042 120.534 120.570 -0.131 0.000 2.163 49 I HA -0.248 3.945 4.170 0.038 0.000 0.243 49 I C 2.573 178.638 176.117 -0.088 0.000 1.085 49 I CA 1.638 62.868 61.300 -0.117 0.000 1.347 49 I CB -1.393 36.547 38.000 -0.099 0.000 1.044 49 I HN 0.387 nan 8.210 nan 0.000 0.408 50 R N 0.292 120.748 120.500 -0.073 0.000 2.092 50 R HA -0.190 4.173 4.340 0.038 0.000 0.231 50 R C 2.174 178.431 176.300 -0.072 0.000 1.119 50 R CA 1.201 57.266 56.100 -0.057 0.000 0.970 50 R CB -0.295 29.980 30.300 -0.043 0.000 0.864 50 R HN 0.278 nan 8.270 nan 0.000 0.440 51 E N 1.315 121.454 120.200 -0.103 0.000 2.072 51 E HA -0.125 4.248 4.350 0.038 0.000 0.191 51 E C 1.819 178.346 176.600 -0.122 0.000 0.985 51 E CA 1.069 57.400 56.400 -0.115 0.000 0.801 51 E CB -0.054 29.552 29.700 -0.158 0.000 0.750 51 E HN 0.096 nan 8.360 nan 0.000 0.452 52 I N 0.616 121.093 120.570 -0.155 0.000 2.286 52 I HA -0.197 3.996 4.170 0.038 0.000 0.248 52 I C 2.176 178.251 176.117 -0.070 0.000 1.115 52 I CA 1.157 62.382 61.300 -0.126 0.000 1.392 52 I CB -1.298 36.626 38.000 -0.127 0.000 1.065 52 I HN 0.063 nan 8.210 nan 0.000 0.418 53 S N 1.016 116.679 115.700 -0.062 0.000 2.399 53 S HA -0.096 4.397 4.470 0.038 0.000 0.231 53 S C 2.096 176.674 174.600 -0.036 0.000 1.022 53 S CA 1.039 59.214 58.200 -0.041 0.000 0.983 53 S CB -0.266 62.914 63.200 -0.033 0.000 0.803 53 S HN 0.391 nan 8.310 nan 0.000 0.480 54 L N 0.897 122.094 121.223 -0.042 0.000 2.093 54 L HA -0.020 4.343 4.340 0.038 0.000 0.208 54 L C 2.032 178.881 176.870 -0.035 0.000 1.085 54 L CA 0.879 55.695 54.840 -0.040 0.000 0.755 54 L CB -0.600 41.433 42.059 -0.043 0.000 0.904 54 L HN 0.282 nan 8.230 nan 0.000 0.435 55 L N -0.035 121.173 121.223 -0.025 0.000 2.353 55 L HA -0.180 4.183 4.340 0.038 0.000 0.220 55 L C 2.622 179.501 176.870 0.015 0.000 1.133 55 L CA 0.685 55.528 54.840 0.005 0.000 0.798 55 L CB -0.519 41.557 42.059 0.028 0.000 0.922 55 L HN 0.232 nan 8.230 nan 0.000 0.445 56 K N 0.904 121.301 120.400 -0.006 0.000 2.217 56 K HA -0.112 4.231 4.320 0.038 0.000 0.202 56 K C 1.434 178.034 176.600 -0.001 0.000 1.051 56 K CA 1.194 57.478 56.287 -0.005 0.000 0.952 56 K CB 0.184 32.672 32.500 -0.019 0.000 0.736 56 K HN 0.463 nan 8.250 nan 0.000 0.453 57 E N 0.088 120.281 120.200 -0.012 0.000 2.479 57 E HA -0.036 4.338 4.350 0.038 0.000 0.193 57 E C -0.035 176.561 176.600 -0.007 0.000 1.049 57 E CA -0.198 56.193 56.400 -0.015 0.000 0.870 57 E CB 0.206 29.886 29.700 -0.034 0.000 0.944 57 E HN -0.057 nan 8.360 nan 0.000 0.492 58 L N 2.852 124.081 121.223 0.010 0.000 2.423 58 L HA 0.140 4.503 4.340 0.038 0.000 0.249 58 L C -0.892 176.059 176.870 0.135 0.000 1.276 58 L CA -0.032 54.861 54.840 0.088 0.000 1.199 58 L CB -0.393 41.685 42.059 0.033 0.000 1.407 58 L HN -0.108 nan 8.230 nan 0.000 0.410 59 N N 2.492 121.239 118.700 0.079 0.000 2.421 59 N HA 0.373 5.136 4.740 0.038 0.000 0.285 59 N C -1.034 174.274 175.510 -0.337 0.000 1.027 59 N CA -0.362 52.647 53.050 -0.068 0.000 0.918 59 N CB 1.354 39.811 38.487 -0.049 0.000 1.152 59 N HN 0.471 nan 8.380 nan 0.000 0.485 60 H N 1.992 120.786 119.070 -0.461 0.000 3.094 60 H HA 0.158 4.737 4.556 0.038 0.000 0.346 60 H C -2.261 172.875 175.328 -0.321 0.000 1.238 60 H CA -1.002 54.676 56.048 -0.617 0.000 1.209 60 H CB 2.652 31.796 29.762 -1.030 0.000 1.911 60 H HN 0.240 nan 8.280 nan 0.000 0.540 61 P HA -0.085 nan 4.420 nan 0.000 0.223 61 P C -0.045 177.208 177.300 -0.079 0.000 1.144 61 P CA 1.146 64.074 63.100 -0.286 0.000 0.783 61 P CB 0.353 31.836 31.700 -0.362 0.000 0.771 62 N N -0.845 117.959 118.700 0.174 0.000 2.238 62 N HA 0.159 4.922 4.740 0.038 0.000 0.222 62 N C -0.305 175.237 175.510 0.054 0.000 1.133 62 N CA -0.193 52.922 53.050 0.108 0.000 0.854 62 N CB 0.372 38.925 38.487 0.111 0.000 1.041 62 N HN 0.043 nan 8.380 nan 0.000 0.510 63 I N 1.376 121.973 120.570 0.044 0.000 2.466 63 I HA 0.239 4.432 4.170 0.038 0.000 0.289 63 I C 0.062 176.198 176.117 0.032 0.000 1.026 63 I CA -1.027 60.292 61.300 0.032 0.000 1.078 63 I CB 1.733 39.721 38.000 -0.020 0.000 1.249 63 I HN -0.250 nan 8.210 nan 0.000 0.429 64 V N 5.871 125.807 119.914 0.035 0.000 2.509 64 V HA -0.058 4.085 4.120 0.038 0.000 0.297 64 V C 0.795 176.980 176.094 0.151 0.000 1.014 64 V CA -0.211 62.110 62.300 0.034 0.000 1.127 64 V CB -0.015 31.766 31.823 -0.071 0.000 0.925 64 V HN 0.660 nan 8.190 nan 0.000 0.480 65 K N 4.998 125.483 120.400 0.142 0.000 2.447 65 K HA 0.117 4.460 4.320 0.038 0.000 0.281 65 K C -0.631 176.137 176.600 0.280 0.000 1.031 65 K CA -0.095 56.287 56.287 0.159 0.000 1.019 65 K CB 0.350 32.902 32.500 0.088 0.000 0.918 65 K HN 0.525 nan 8.250 nan 0.000 0.476 66 L N 7.113 128.463 121.223 0.212 0.000 2.268 66 L HA 0.213 4.576 4.340 0.038 0.000 0.289 66 L C 0.145 176.979 176.870 -0.060 0.000 1.064 66 L CA 0.310 55.152 54.840 0.003 0.000 0.824 66 L CB 0.284 42.325 42.059 -0.031 0.000 1.202 66 L HN 0.884 nan 8.230 nan 0.000 0.433 67 L N 2.940 124.114 121.223 -0.082 0.000 2.044 67 L HA 0.152 4.515 4.340 0.038 0.000 0.205 67 L C 0.216 177.061 176.870 -0.043 0.000 1.075 67 L CA 0.776 55.599 54.840 -0.028 0.000 0.747 67 L CB -0.171 41.900 42.059 0.020 0.000 0.903 67 L HN 0.605 nan 8.230 nan 0.000 0.435 68 D N -1.979 118.365 120.400 -0.093 0.000 2.622 68 D HA 0.398 5.061 4.640 0.038 0.000 0.255 68 D C -1.344 174.903 176.300 -0.088 0.000 1.246 68 D CA -0.249 53.720 54.000 -0.052 0.000 0.795 68 D CB 3.499 44.312 40.800 0.022 0.000 1.369 68 D HN -0.369 nan 8.370 nan 0.000 0.425 69 V N 1.695 121.592 119.914 -0.028 0.000 2.444 69 V HA 0.471 4.614 4.120 0.038 0.000 0.294 69 V C -0.104 176.035 176.094 0.074 0.000 1.022 69 V CA -0.594 61.705 62.300 -0.002 0.000 0.850 69 V CB 1.602 33.420 31.823 -0.009 0.000 0.992 69 V HN 0.369 nan 8.190 nan 0.000 0.426 70 I N 4.569 125.220 120.570 0.135 0.000 2.354 70 I HA 0.381 4.574 4.170 0.038 0.000 0.286 70 I C -0.674 175.630 176.117 0.312 0.000 1.007 70 I CA -0.531 60.888 61.300 0.197 0.000 1.167 70 I CB 1.149 39.256 38.000 0.178 0.000 1.320 70 I HN 0.624 nan 8.210 nan 0.000 0.458 71 H N 5.700 124.847 119.070 0.129 0.000 2.691 71 H HA 0.466 5.045 4.556 0.038 0.000 0.281 71 H C -0.810 174.587 175.328 0.115 0.000 1.121 71 H CA -0.650 55.471 56.048 0.121 0.000 1.254 71 H CB 0.679 30.486 29.762 0.076 0.000 1.390 71 H HN 0.625 nan 8.280 nan 0.000 0.491 72 T N 1.377 115.983 114.554 0.086 0.000 2.921 72 T HA 0.376 4.749 4.350 0.038 0.000 0.297 72 T C -0.162 174.538 174.700 0.001 0.000 1.013 72 T CA -1.017 61.073 62.100 -0.017 0.000 0.990 72 T CB 1.387 70.293 68.868 0.064 0.000 1.023 72 T HN 0.592 nan 8.240 nan 0.000 0.447 73 E N 1.388 121.547 120.200 -0.069 0.000 2.271 73 E HA -0.279 4.094 4.350 0.038 0.000 0.223 73 E C 0.960 177.561 176.600 0.001 0.000 1.223 73 E CA 0.972 57.361 56.400 -0.018 0.000 0.704 73 E CB -2.272 27.450 29.700 0.037 0.000 1.194 73 E HN 1.477 nan 8.360 nan 0.000 0.375 74 N N -3.460 115.207 118.700 -0.055 0.000 2.690 74 N HA -0.321 4.442 4.740 0.038 0.000 0.249 74 N C 0.258 175.886 175.510 0.196 0.000 1.125 74 N CA 2.376 55.488 53.050 0.103 0.000 0.794 74 N CB -1.953 36.578 38.487 0.074 0.000 1.152 74 N HN 0.923 nan 8.380 nan 0.000 0.571 75 K N -0.588 119.915 120.400 0.172 0.000 2.156 75 K HA 0.931 5.274 4.320 0.038 0.000 0.254 75 K C -0.359 176.364 176.600 0.205 0.000 0.950 75 K CA -0.133 56.221 56.287 0.111 0.000 0.849 75 K CB 1.698 34.246 32.500 0.080 0.000 1.100 75 K HN 1.331 nan 8.250 nan 0.000 0.434 76 L N 1.813 122.989 121.223 -0.079 0.000 2.356 76 L HA 0.684 5.047 4.340 0.038 0.000 0.277 76 L C -1.777 174.945 176.870 -0.247 0.000 0.996 76 L CA -0.755 54.066 54.840 -0.032 0.000 0.822 76 L CB 1.265 43.302 42.059 -0.035 0.000 1.256 76 L HN 0.711 nan 8.230 nan 0.000 0.413 77 Y N 5.008 125.340 120.300 0.054 0.000 2.409 77 Y HA 0.647 5.220 4.550 0.038 0.000 0.343 77 Y C -0.619 175.257 175.900 -0.041 0.000 0.973 77 Y CA -0.754 57.350 58.100 0.007 0.000 1.064 77 Y CB 1.898 40.353 38.460 -0.008 0.000 1.207 77 Y HN 0.360 nan 8.280 nan 0.000 0.452 78 L N 4.123 125.385 121.223 0.065 0.000 2.313 78 L HA 0.641 5.004 4.340 0.038 0.000 0.283 78 L C -0.973 175.739 176.870 -0.264 0.000 1.013 78 L CA -1.134 53.612 54.840 -0.157 0.000 0.816 78 L CB 1.549 43.512 42.059 -0.161 0.000 1.236 78 L HN 0.332 nan 8.230 nan 0.000 0.419 79 V N 3.537 123.225 119.914 -0.377 0.000 2.370 79 V HA 0.440 4.583 4.120 0.038 0.000 0.279 79 V C -0.368 175.509 176.094 -0.361 0.000 1.029 79 V CA -0.296 61.835 62.300 -0.283 0.000 0.870 79 V CB 1.076 32.791 31.823 -0.180 0.000 0.984 79 V HN 0.381 nan 8.190 nan 0.000 0.451 80 F N 2.070 122.043 119.950 0.038 0.000 2.556 80 F HA 0.505 5.057 4.527 0.042 0.000 0.327 80 F C 0.703 176.560 175.800 0.095 0.000 1.059 80 F CA -1.127 56.912 58.000 0.065 0.000 0.953 80 F CB 1.394 40.435 39.000 0.069 0.000 1.227 80 F HN 0.631 nan 8.300 nan 0.000 0.478 81 E N 0.819 121.209 120.200 0.317 0.000 2.398 81 E HA 0.136 4.509 4.350 0.038 0.000 0.263 81 E C -1.274 175.489 176.600 0.270 0.000 1.046 81 E CA -0.360 56.180 56.400 0.232 0.000 0.908 81 E CB 0.761 30.553 29.700 0.154 0.000 0.963 81 E HN 0.433 nan 8.360 nan 0.000 0.431 82 F N 3.031 123.050 119.950 0.116 0.000 2.411 82 F HA 0.370 4.921 4.527 0.039 0.000 0.350 82 F C -1.203 174.665 175.800 0.114 0.000 1.114 82 F CA -0.879 57.186 58.000 0.109 0.000 1.135 82 F CB 0.622 39.688 39.000 0.109 0.000 1.120 82 F HN 0.412 nan 8.300 nan 0.000 0.495 83 L N 5.748 126.575 121.223 -0.661 0.000 2.352 83 L HA 0.323 4.686 4.340 0.038 0.000 0.269 83 L C 1.116 177.506 176.870 -0.801 0.000 1.034 83 L CA -0.448 54.056 54.840 -0.560 0.000 0.806 83 L CB 1.078 42.898 42.059 -0.399 0.000 1.244 83 L HN 0.586 nan 8.230 nan 0.000 0.447 84 H N -0.204 118.550 119.070 -0.526 0.000 2.387 84 H HA 0.017 4.595 4.556 0.037 0.000 0.299 84 H C 0.196 175.372 175.328 -0.252 0.000 1.090 84 H CA 0.765 56.607 56.048 -0.343 0.000 1.332 84 H CB 0.033 29.699 29.762 -0.160 0.000 1.386 84 H HN 0.497 nan 8.280 nan 0.000 0.516 85 Q N 0.405 120.127 119.800 -0.131 0.000 2.578 85 Q HA 0.186 4.549 4.340 0.038 0.000 0.284 85 Q C -1.675 174.253 176.000 -0.121 0.000 0.960 85 Q CA -0.895 54.858 55.803 -0.083 0.000 0.809 85 Q CB 2.013 30.739 28.738 -0.020 0.000 1.462 85 Q HN 0.272 nan 8.270 nan 0.000 0.392 86 D N 1.881 122.241 120.400 -0.067 0.000 2.277 86 D HA 0.108 4.771 4.640 0.038 0.000 0.250 86 D C 0.791 177.075 176.300 -0.026 0.000 1.032 86 D CA -0.522 53.430 54.000 -0.079 0.000 0.947 86 D CB 1.438 42.200 40.800 -0.064 0.000 1.159 86 D HN 0.551 nan 8.370 nan 0.000 0.460 87 L N 0.858 122.051 121.223 -0.051 0.000 2.131 87 L HA -0.166 4.197 4.340 0.038 0.000 0.210 87 L C 2.198 179.129 176.870 0.102 0.000 1.092 87 L CA 1.826 56.687 54.840 0.035 0.000 0.759 87 L CB -0.830 41.205 42.059 -0.041 0.000 0.903 87 L HN 0.456 nan 8.230 nan 0.000 0.435 88 K N 0.345 120.769 120.400 0.040 0.000 2.026 88 K HA -0.244 4.100 4.320 0.038 0.000 0.208 88 K C 2.248 178.892 176.600 0.073 0.000 1.048 88 K CA 2.032 58.349 56.287 0.050 0.000 0.929 88 K CB -0.356 32.153 32.500 0.015 0.000 0.713 88 K HN 0.327 nan 8.250 nan 0.000 0.439 89 K N -1.010 119.437 120.400 0.077 0.000 2.097 89 K HA -0.147 4.196 4.320 0.038 0.000 0.206 89 K C 2.038 178.724 176.600 0.144 0.000 1.049 89 K CA 1.398 57.739 56.287 0.089 0.000 0.933 89 K CB -0.342 32.206 32.500 0.079 0.000 0.717 89 K HN 0.185 nan 8.250 nan 0.000 0.442 90 F N 1.462 121.423 119.950 0.019 0.000 2.146 90 F HA -0.109 4.452 4.527 0.056 0.000 0.298 90 F C 1.925 177.761 175.800 0.060 0.000 1.096 90 F CA 1.446 59.472 58.000 0.043 0.000 1.275 90 F CB -0.155 38.881 39.000 0.060 0.000 1.008 90 F HN -0.001 nan 8.300 nan 0.000 0.480 91 M N -0.199 119.414 119.600 0.022 0.000 2.117 91 M HA -0.215 4.288 4.480 0.038 0.000 0.262 91 M C 1.798 178.052 176.300 -0.077 0.000 1.065 91 M CA 1.794 57.053 55.300 -0.068 0.000 1.114 91 M CB -0.660 31.965 32.600 0.042 0.000 1.361 91 M HN 0.028 nan 8.290 nan 0.000 0.408 92 D N 0.715 121.105 120.400 -0.016 0.000 2.117 92 D HA -0.102 4.561 4.640 0.038 0.000 0.197 92 D C 1.892 178.170 176.300 -0.037 0.000 0.987 92 D CA 1.621 55.616 54.000 -0.009 0.000 0.829 92 D CB -0.209 40.603 40.800 0.020 0.000 0.961 92 D HN 0.345 nan 8.370 nan 0.000 0.460 93 A N 0.141 122.931 122.820 -0.050 0.000 2.121 93 A HA -0.032 4.311 4.320 0.038 0.000 0.218 93 A C 2.069 179.581 177.584 -0.119 0.000 1.154 93 A CA 0.989 52.995 52.037 -0.052 0.000 0.679 93 A CB 0.028 19.029 19.000 0.001 0.000 0.795 93 A HN 0.104 nan 8.150 nan 0.000 0.458 94 S N -0.900 114.665 115.700 -0.224 0.000 2.539 94 S HA 0.388 4.881 4.470 0.038 0.000 0.221 94 S C 1.801 176.319 174.600 -0.136 0.000 0.987 94 S CA 0.295 58.350 58.200 -0.241 0.000 0.929 94 S CB 0.346 63.265 63.200 -0.469 0.000 0.832 94 S HN 0.705 nan 8.310 nan 0.000 0.492 95 A N 1.840 124.604 122.820 -0.093 0.000 1.948 95 A HA -0.018 4.325 4.320 0.038 0.000 0.220 95 A C 2.416 179.972 177.584 -0.047 0.000 1.177 95 A CA 1.967 53.969 52.037 -0.058 0.000 0.636 95 A CB -1.191 17.787 19.000 -0.036 0.000 0.815 95 A HN 0.607 nan 8.150 nan 0.000 0.449 96 L N -0.757 120.442 121.223 -0.041 0.000 2.093 96 L HA -0.037 4.326 4.340 0.038 0.000 0.208 96 L C 2.754 179.604 176.870 -0.033 0.000 1.085 96 L CA 2.882 57.704 54.840 -0.031 0.000 0.755 96 L CB -2.165 39.882 42.059 -0.021 0.000 0.904 96 L HN 0.797 nan 8.230 nan 0.000 0.435 97 T N -4.841 109.689 114.554 -0.040 0.000 2.969 97 T HA 0.500 4.873 4.350 0.038 0.000 0.250 97 T C 1.142 175.817 174.700 -0.042 0.000 1.021 97 T CA 0.880 62.958 62.100 -0.036 0.000 1.003 97 T CB -0.037 68.812 68.868 -0.031 0.000 1.040 97 T HN 2.347 nan 8.240 nan 0.000 0.492 98 G N 1.575 110.338 108.800 -0.060 0.000 2.722 98 G HA2 -0.073 3.910 3.960 0.038 0.000 0.686 98 G HA3 -0.073 3.910 3.960 0.038 0.000 0.686 98 G C -0.573 174.290 174.900 -0.061 0.000 1.282 98 G CA -0.669 44.396 45.100 -0.059 0.000 0.817 98 G HN 0.645 nan 8.290 nan 0.000 0.605 99 I N 2.883 123.417 120.570 -0.059 0.000 2.556 99 I HA 0.163 4.356 4.170 0.038 0.000 0.284 99 I C -1.474 174.658 176.117 0.025 0.000 1.114 99 I CA -1.437 59.850 61.300 -0.021 0.000 1.418 99 I CB 0.819 38.853 38.000 0.057 0.000 1.394 99 I HN 0.241 nan 8.210 nan 0.000 0.552 100 P HA -0.077 nan 4.420 nan 0.000 0.262 100 P C 0.577 177.894 177.300 0.029 0.000 1.182 100 P CA -0.188 62.925 63.100 0.021 0.000 0.761 100 P CB 0.572 32.281 31.700 0.015 0.000 0.795 101 L N 7.843 129.089 121.223 0.038 0.000 2.051 101 L HA -0.154 4.209 4.340 0.038 0.000 0.214 101 L C -0.937 175.951 176.870 0.030 0.000 1.076 101 L CA 2.621 57.502 54.840 0.069 0.000 0.758 101 L CB -2.023 40.077 42.059 0.068 0.000 0.890 101 L HN 0.406 nan 8.230 nan 0.000 0.433 102 P HA -0.167 nan 4.420 nan 0.000 0.218 102 P C 1.852 179.104 177.300 -0.080 0.000 1.148 102 P CA 1.151 64.214 63.100 -0.061 0.000 0.822 102 P CB -0.065 31.600 31.700 -0.059 0.000 0.784 103 L N -1.094 120.073 121.223 -0.094 0.000 2.131 103 L HA -0.008 4.355 4.340 0.038 0.000 0.206 103 L C 2.077 178.797 176.870 -0.251 0.000 1.087 103 L CA 1.459 56.151 54.840 -0.247 0.000 0.767 103 L CB -1.036 40.882 42.059 -0.235 0.000 0.917 103 L HN -0.126 nan 8.230 nan 0.000 0.441 104 I N -0.362 120.202 120.570 -0.010 0.000 2.226 104 I HA -0.329 3.864 4.170 0.038 0.000 0.245 104 I C 2.519 178.763 176.117 0.211 0.000 1.100 104 I CA 1.569 62.973 61.300 0.174 0.000 1.374 104 I CB -0.380 37.789 38.000 0.281 0.000 1.057 104 I HN 0.303 nan 8.210 nan 0.000 0.413 105 K N 0.508 120.999 120.400 0.153 0.000 2.057 105 K HA -0.201 4.142 4.320 0.038 0.000 0.206 105 K C 2.363 179.086 176.600 0.205 0.000 1.050 105 K CA 1.709 58.093 56.287 0.160 0.000 0.935 105 K CB -0.077 32.341 32.500 -0.137 0.000 0.715 105 K HN 0.131 nan 8.250 nan 0.000 0.439 106 S N -0.460 115.285 115.700 0.074 0.000 2.356 106 S HA -0.151 4.342 4.470 0.038 0.000 0.223 106 S C 1.889 176.639 174.600 0.250 0.000 1.032 106 S CA 0.942 59.203 58.200 0.102 0.000 1.005 106 S CB -0.364 62.820 63.200 -0.027 0.000 0.867 106 S HN 0.384 nan 8.310 nan 0.000 0.449 107 Y N 1.214 121.580 120.300 0.109 0.000 2.145 107 Y HA -0.002 4.567 4.550 0.032 0.000 0.286 107 Y C 2.322 178.261 175.900 0.065 0.000 1.145 107 Y CA 0.635 58.779 58.100 0.074 0.000 1.148 107 Y CB -1.292 37.218 38.460 0.084 0.000 0.981 107 Y HN 0.308 nan 8.280 nan 0.000 0.507 108 L N -0.856 120.528 121.223 0.268 0.000 2.046 108 L HA -0.214 4.149 4.340 0.038 0.000 0.208 108 L C 2.241 179.163 176.870 0.086 0.000 1.077 108 L CA 1.540 56.462 54.840 0.138 0.000 0.747 108 L CB -1.158 40.925 42.059 0.041 0.000 0.896 108 L HN 0.123 nan 8.230 nan 0.000 0.432 109 F N 0.211 120.101 119.950 -0.100 0.000 2.134 109 F HA -0.243 4.306 4.527 0.036 0.000 0.299 109 F C 2.490 178.148 175.800 -0.237 0.000 1.097 109 F CA 1.989 59.713 58.000 -0.460 0.000 1.264 109 F CB -0.347 38.392 39.000 -0.434 0.000 1.001 109 F HN 0.237 nan 8.300 nan 0.000 0.479 110 Q N -0.075 119.700 119.800 -0.041 0.000 2.119 110 Q HA -0.156 4.207 4.340 0.038 0.000 0.201 110 Q C 2.342 178.268 176.000 -0.123 0.000 0.972 110 Q CA 1.713 57.460 55.803 -0.092 0.000 0.847 110 Q CB -0.280 28.486 28.738 0.046 0.000 0.903 110 Q HN 0.455 nan 8.270 nan 0.000 0.433 111 L N 0.239 121.415 121.223 -0.078 0.000 2.093 111 L HA -0.174 4.189 4.340 0.038 0.000 0.208 111 L C 2.222 179.020 176.870 -0.120 0.000 1.085 111 L CA 0.781 55.575 54.840 -0.077 0.000 0.755 111 L CB -0.317 41.716 42.059 -0.043 0.000 0.904 111 L HN 0.249 nan 8.230 nan 0.000 0.435 112 L N -0.802 120.317 121.223 -0.173 0.000 2.141 112 L HA -0.210 4.154 4.340 0.038 0.000 0.209 112 L C 2.663 179.377 176.870 -0.259 0.000 1.094 112 L CA 1.121 55.845 54.840 -0.194 0.000 0.763 112 L CB -0.348 41.575 42.059 -0.227 0.000 0.908 112 L HN 0.340 nan 8.230 nan 0.000 0.437 113 Q N -0.486 119.106 119.800 -0.347 0.000 2.079 113 Q HA -0.141 4.222 4.340 0.038 0.000 0.200 113 Q C 2.302 178.107 176.000 -0.326 0.000 0.974 113 Q CA 1.454 57.072 55.803 -0.307 0.000 0.840 113 Q CB -0.349 28.218 28.738 -0.284 0.000 0.898 113 Q HN 0.595 nan 8.270 nan 0.000 0.430 114 G N 0.837 109.448 108.800 -0.315 0.000 2.421 114 G HA2 -0.228 3.755 3.960 0.038 0.000 0.216 114 G HA3 -0.228 3.755 3.960 0.038 0.000 0.216 114 G C 1.392 176.104 174.900 -0.314 0.000 1.171 114 G CA 0.496 45.340 45.100 -0.427 0.000 0.775 114 G HN 0.173 nan 8.290 nan 0.000 0.543 115 L N 0.608 121.701 121.223 -0.216 0.000 2.046 115 L HA -0.069 4.294 4.340 0.038 0.000 0.208 115 L C 3.444 180.052 176.870 -0.438 0.000 1.077 115 L CA 0.973 55.609 54.840 -0.340 0.000 0.747 115 L CB -0.478 41.400 42.059 -0.302 0.000 0.896 115 L HN 0.328 nan 8.230 nan 0.000 0.432 116 A N 0.048 122.727 122.820 -0.235 0.000 1.908 116 A HA -0.293 4.050 4.320 0.038 0.000 0.218 116 A C 2.160 179.686 177.584 -0.096 0.000 1.181 116 A CA 1.767 53.735 52.037 -0.114 0.000 0.627 116 A CB -0.855 18.093 19.000 -0.086 0.000 0.818 116 A HN 0.398 nan 8.150 nan 0.000 0.445 117 F N 0.526 120.304 119.950 -0.287 0.000 2.051 117 F HA -0.250 4.300 4.527 0.038 0.000 0.296 117 F C 2.562 178.287 175.800 -0.126 0.000 1.122 117 F CA 1.833 59.700 58.000 -0.221 0.000 1.201 117 F CB -0.817 37.932 39.000 -0.419 0.000 0.978 117 F HN 0.310 nan 8.300 nan 0.000 0.472 118 C N 0.253 119.428 119.300 -0.209 0.000 2.413 118 C HA -0.234 4.249 4.460 0.038 0.000 0.276 118 C C 2.685 177.658 174.990 -0.029 0.000 1.236 118 C CA 1.659 60.517 59.018 -0.267 0.000 1.735 118 C CB -1.889 25.484 27.740 -0.612 0.000 2.031 118 C HN 0.564 nan 8.230 nan 0.000 0.474 119 H N 0.672 119.712 119.070 -0.050 0.000 2.421 119 H HA -0.120 4.459 4.556 0.038 0.000 0.298 119 H C 2.436 177.703 175.328 -0.102 0.000 1.087 119 H CA 1.373 57.413 56.048 -0.013 0.000 1.330 119 H CB -0.047 29.735 29.762 0.034 0.000 1.388 119 H HN 0.622 nan 8.280 nan 0.000 0.526 120 S N 0.174 115.814 115.700 -0.101 0.000 2.447 120 S HA -0.149 4.344 4.470 0.038 0.000 0.233 120 S C 1.160 175.515 174.600 -0.408 0.000 1.006 120 S CA 0.996 59.036 58.200 -0.267 0.000 0.957 120 S CB -0.269 62.700 63.200 -0.385 0.000 0.773 120 S HN 0.544 nan 8.310 nan 0.000 0.507 121 H N 0.881 119.813 119.070 -0.229 0.000 2.505 121 H HA 0.495 5.073 4.556 0.038 0.000 0.289 121 H C 1.335 176.603 175.328 -0.100 0.000 1.052 121 H CA 0.307 56.229 56.048 -0.211 0.000 1.156 121 H CB 0.275 29.829 29.762 -0.346 0.000 1.507 121 H HN 0.459 nan 8.280 nan 0.000 0.548 122 R N -0.178 120.336 120.500 0.024 0.000 3.641 122 R HA -0.149 4.214 4.340 0.038 0.000 0.286 122 R C -0.584 175.769 176.300 0.087 0.000 1.153 122 R CA 1.026 57.152 56.100 0.043 0.000 0.775 122 R CB -3.306 27.004 30.300 0.017 0.000 1.215 122 R HN 0.137 nan 8.270 nan 0.000 0.474 123 V N 0.571 120.570 119.914 0.142 0.000 2.495 123 V HA 0.865 5.008 4.120 0.038 0.000 0.298 123 V C 0.180 176.531 176.094 0.428 0.000 1.031 123 V CA -0.360 62.063 62.300 0.206 0.000 0.871 123 V CB 1.588 33.490 31.823 0.133 0.000 0.988 123 V HN 0.856 nan 8.190 nan 0.000 0.432 124 L N 1.478 122.961 121.223 0.433 0.000 2.301 124 L HA 0.672 5.035 4.340 0.038 0.000 0.264 124 L C 0.960 178.048 176.870 0.364 0.000 1.016 124 L CA -0.359 54.810 54.840 0.549 0.000 0.821 124 L CB 0.522 42.776 42.059 0.325 0.000 1.346 124 L HN 0.492 nan 8.230 nan 0.000 0.429 125 H N 0.690 119.705 119.070 -0.090 0.000 2.320 125 H HA 0.206 4.786 4.556 0.041 0.000 0.309 125 H C 0.600 175.853 175.328 -0.125 0.000 1.057 125 H CA 1.799 57.518 56.048 -0.548 0.000 1.374 125 H CB 0.533 29.695 29.762 -1.002 0.000 1.421 125 H HN 0.741 nan 8.280 nan 0.000 0.532 126 R N -1.105 119.521 120.500 0.210 0.000 3.415 126 R HA -0.172 4.192 4.340 0.038 0.000 0.433 126 R C -0.382 176.025 176.300 0.179 0.000 0.524 126 R CA 1.421 57.636 56.100 0.191 0.000 1.484 126 R CB -1.418 29.018 30.300 0.227 0.000 2.053 126 R HN 0.357 nan 8.270 nan 0.000 0.346 127 D N 0.622 121.229 120.400 0.346 0.000 2.992 127 D HA 0.277 4.940 4.640 0.038 0.000 0.372 127 D C -0.604 175.657 176.300 -0.065 0.000 1.374 127 D CA -0.183 53.925 54.000 0.181 0.000 0.769 127 D CB 0.351 41.274 40.800 0.205 0.000 1.215 127 D HN 0.101 nan 8.370 nan 0.000 0.473 128 L N 1.765 122.793 121.223 -0.325 0.000 2.453 128 L HA 0.261 4.624 4.340 0.038 0.000 0.272 128 L C 0.572 177.214 176.870 -0.379 0.000 1.182 128 L CA 0.494 55.008 54.840 -0.543 0.000 0.858 128 L CB 0.424 42.226 42.059 -0.429 0.000 1.120 128 L HN 0.185 nan 8.230 nan 0.000 0.474 129 K N 1.877 122.003 120.400 -0.456 0.000 2.597 129 K HA 0.371 4.714 4.320 0.038 0.000 0.282 129 K C -2.808 173.524 176.600 -0.447 0.000 0.975 129 K CA -1.605 54.289 56.287 -0.655 0.000 0.867 129 K CB 1.304 33.559 32.500 -0.409 0.000 1.465 129 K HN -0.062 nan 8.250 nan 0.000 0.417 130 P HA -0.218 nan 4.420 nan 0.000 0.217 130 P C 0.742 177.956 177.300 -0.144 0.000 1.148 130 P CA 1.561 64.541 63.100 -0.200 0.000 0.834 130 P CB 0.158 31.805 31.700 -0.088 0.000 0.783 131 Q N -0.842 118.873 119.800 -0.142 0.000 2.291 131 Q HA -0.116 4.247 4.340 0.038 0.000 0.205 131 Q C 0.958 176.894 176.000 -0.108 0.000 0.970 131 Q CA 1.360 57.101 55.803 -0.104 0.000 0.876 131 Q CB -0.719 27.963 28.738 -0.094 0.000 0.935 131 Q HN 0.471 nan 8.270 nan 0.000 0.455 132 N N -0.736 117.885 118.700 -0.133 0.000 2.275 132 N HA 0.125 4.888 4.740 0.038 0.000 0.236 132 N C -0.807 174.623 175.510 -0.134 0.000 1.154 132 N CA -0.017 52.967 53.050 -0.110 0.000 0.866 132 N CB 0.311 38.771 38.487 -0.045 0.000 1.093 132 N HN 0.048 nan 8.380 nan 0.000 0.515 133 L N 1.095 122.222 121.223 -0.160 0.000 2.280 133 L HA 0.502 4.865 4.340 0.038 0.000 0.287 133 L C -0.604 176.151 176.870 -0.192 0.000 1.023 133 L CA -0.754 53.979 54.840 -0.178 0.000 0.819 133 L CB 1.379 43.322 42.059 -0.193 0.000 1.212 133 L HN 0.022 nan 8.230 nan 0.000 0.420 134 L N 5.248 126.345 121.223 -0.209 0.000 2.334 134 L HA 0.662 5.025 4.340 0.038 0.000 0.276 134 L C -0.128 176.559 176.870 -0.304 0.000 1.014 134 L CA -0.706 53.992 54.840 -0.237 0.000 0.815 134 L CB 2.020 43.945 42.059 -0.222 0.000 1.268 134 L HN 0.551 nan 8.230 nan 0.000 0.428 135 I N -0.253 120.119 120.570 -0.330 0.000 2.957 135 I HA 0.705 4.899 4.170 0.038 0.000 0.310 135 I C -1.084 174.795 176.117 -0.396 0.000 1.063 135 I CA -0.692 60.381 61.300 -0.377 0.000 1.033 135 I CB 2.279 40.012 38.000 -0.445 0.000 1.230 135 I HN 0.666 nan 8.210 nan 0.000 0.447 136 N N -0.099 118.360 118.700 -0.401 0.000 2.629 136 N HA 0.324 5.087 4.740 0.038 0.000 0.279 136 N C 0.410 175.798 175.510 -0.202 0.000 1.344 136 N CA -0.161 52.531 53.050 -0.597 0.000 0.789 136 N CB 0.872 38.835 38.487 -0.874 0.000 1.508 136 N HN 0.738 nan 8.380 nan 0.000 0.516 137 T N -3.146 111.430 114.554 0.036 0.000 2.929 137 T HA -0.075 4.298 4.350 0.038 0.000 0.271 137 T C 0.606 175.324 174.700 0.030 0.000 1.085 137 T CA 0.971 63.125 62.100 0.090 0.000 1.125 137 T CB -0.337 68.636 68.868 0.176 0.000 0.874 137 T HN 0.551 nan 8.240 nan 0.000 0.494 138 E N 1.237 121.436 120.200 -0.002 0.000 2.481 138 E HA 0.201 4.574 4.350 0.038 0.000 0.195 138 E C 1.766 178.365 176.600 -0.001 0.000 1.047 138 E CA 0.630 57.030 56.400 0.000 0.000 0.867 138 E CB -0.308 29.386 29.700 -0.010 0.000 0.858 138 E HN 0.759 nan 8.360 nan 0.000 0.513 139 G N 0.936 109.737 108.800 0.001 0.000 2.176 139 G HA2 -0.231 3.752 3.960 0.038 0.000 0.232 139 G HA3 -0.231 3.752 3.960 0.038 0.000 0.232 139 G C 0.448 175.420 174.900 0.121 0.000 0.986 139 G CA 0.062 45.193 45.100 0.052 0.000 0.643 139 G HN 0.553 nan 8.290 nan 0.000 0.522 140 A N -0.326 122.508 122.820 0.023 0.000 2.286 140 A HA 0.863 5.206 4.320 0.038 0.000 0.286 140 A C -0.006 177.523 177.584 -0.092 0.000 1.097 140 A CA 0.099 52.132 52.037 -0.007 0.000 0.821 140 A CB 1.010 19.968 19.000 -0.070 0.000 1.076 140 A HN 1.408 nan 8.150 nan 0.000 0.490 141 I N 0.095 120.585 120.570 -0.133 0.000 2.619 141 I HA 0.522 4.715 4.170 0.038 0.000 0.292 141 I C -1.051 174.956 176.117 -0.183 0.000 1.100 141 I CA -0.585 60.533 61.300 -0.304 0.000 1.043 141 I CB 1.846 39.496 38.000 -0.584 0.000 1.239 141 I HN 0.723 nan 8.210 nan 0.000 0.420 142 K N 6.993 127.284 120.400 -0.183 0.000 2.435 142 K HA 0.553 4.896 4.320 0.038 0.000 0.251 142 K C -1.547 175.009 176.600 -0.074 0.000 0.954 142 K CA -0.856 55.371 56.287 -0.101 0.000 0.820 142 K CB 2.654 35.100 32.500 -0.090 0.000 1.292 142 K HN 0.463 nan 8.250 nan 0.000 0.436 143 L N 1.989 123.224 121.223 0.020 0.000 2.331 143 L HA 0.461 4.824 4.340 0.038 0.000 0.278 143 L C 0.004 176.954 176.870 0.133 0.000 1.106 143 L CA -0.266 54.644 54.840 0.116 0.000 0.824 143 L CB 1.198 43.481 42.059 0.372 0.000 1.142 143 L HN 0.727 nan 8.230 nan 0.000 0.443 144 A N 1.464 124.328 122.820 0.073 0.000 2.384 144 A HA 0.640 4.984 4.320 0.038 0.000 0.312 144 A C -0.140 177.474 177.584 0.051 0.000 1.113 144 A CA -0.430 51.582 52.037 -0.041 0.000 0.779 144 A CB 1.075 19.964 19.000 -0.185 0.000 1.307 144 A HN 0.790 nan 8.150 nan 0.000 0.436 145 D N -1.515 118.811 120.400 -0.122 0.000 3.041 145 D HA -0.156 4.508 4.640 0.038 0.000 0.220 145 D C -0.492 175.651 176.300 -0.262 0.000 1.157 145 D CA 1.214 55.163 54.000 -0.086 0.000 0.876 145 D CB -1.702 39.112 40.800 0.024 0.000 1.107 145 D HN 0.398 nan 8.370 nan 0.000 0.422 146 F N 0.702 120.528 119.950 -0.205 0.000 2.538 146 F HA 0.399 4.950 4.527 0.040 0.000 0.371 146 F C 1.929 177.629 175.800 -0.167 0.000 1.087 146 F CA 1.494 59.344 58.000 -0.249 0.000 1.250 146 F CB 0.712 39.720 39.000 0.013 0.000 1.110 146 F HN 0.173 nan 8.300 nan 0.000 0.570 147 G N 4.499 113.358 108.800 0.098 0.000 2.220 147 G HA2 -0.341 3.642 3.960 0.038 0.000 0.269 147 G HA3 -0.341 3.642 3.960 0.038 0.000 0.269 147 G C 1.198 176.062 174.900 -0.061 0.000 0.977 147 G CA 0.640 45.798 45.100 0.098 0.000 0.634 147 G HN 0.657 nan 8.290 nan 0.000 0.539 148 L N 0.037 121.184 121.223 -0.127 0.000 2.093 148 L HA 0.050 4.413 4.340 0.038 0.000 0.208 148 L C 3.337 180.075 176.870 -0.220 0.000 1.085 148 L CA 1.664 56.373 54.840 -0.219 0.000 0.755 148 L CB -0.758 41.193 42.059 -0.181 0.000 0.904 148 L HN 0.406 nan 8.230 nan 0.000 0.435 149 A N 0.217 123.012 122.820 -0.041 0.000 1.948 149 A HA -0.276 4.067 4.320 0.038 0.000 0.220 149 A C 2.443 180.076 177.584 0.082 0.000 1.177 149 A CA 1.956 54.091 52.037 0.165 0.000 0.636 149 A CB -0.642 18.493 19.000 0.225 0.000 0.815 149 A HN 0.373 nan 8.150 nan 0.000 0.449 150 R N -0.723 119.781 120.500 0.007 0.000 2.235 150 R HA 0.066 4.429 4.340 0.038 0.000 0.213 150 R C 2.030 178.265 176.300 -0.108 0.000 1.059 150 R CA 1.030 57.123 56.100 -0.012 0.000 0.997 150 R CB -0.241 30.061 30.300 0.003 0.000 0.884 150 R HN 0.484 nan 8.270 nan 0.000 0.462 151 A N 0.150 122.811 122.820 -0.264 0.000 1.861 151 A HA 0.039 4.382 4.320 0.038 0.000 0.212 151 A C 1.409 178.690 177.584 -0.505 0.000 1.199 151 A CA 0.651 52.384 52.037 -0.506 0.000 0.613 151 A CB -0.274 18.188 19.000 -0.897 0.000 0.846 151 A HN 0.249 nan 8.150 nan 0.000 0.446 152 F N -0.851 119.052 119.950 -0.078 0.000 2.204 152 F HA 0.493 5.042 4.527 0.038 0.000 0.276 152 F C 1.506 177.345 175.800 0.065 0.000 1.085 152 F CA 0.628 58.612 58.000 -0.026 0.000 1.160 152 F CB -0.775 38.180 39.000 -0.074 0.000 1.091 152 F HN 0.497 nan 8.300 nan 0.000 0.522 162 E N 2.312 122.509 120.200 -0.005 0.000 2.442 162 E HA 0.193 4.566 4.350 0.038 0.000 0.262 162 E C -0.000 176.573 176.600 -0.045 0.000 1.004 162 E CA -0.111 56.271 56.400 -0.030 0.000 0.928 162 E CB 1.022 30.682 29.700 -0.067 0.000 0.937 162 E HN -0.044 nan 8.360 nan 0.000 0.446 163 V N 4.592 124.475 119.914 -0.051 0.000 2.637 163 V HA 0.005 4.148 4.120 0.038 0.000 0.296 163 V C 0.221 176.252 176.094 -0.105 0.000 1.046 163 V CA -0.417 61.845 62.300 -0.064 0.000 1.066 163 V CB 1.209 32.997 31.823 -0.058 0.000 0.968 163 V HN 0.439 nan 8.190 nan 0.000 0.483 164 V N 4.124 123.977 119.914 -0.101 0.000 2.488 164 V HA 0.126 4.269 4.120 0.038 0.000 0.277 164 V C 0.805 176.817 176.094 -0.137 0.000 1.046 164 V CA 0.053 62.280 62.300 -0.122 0.000 0.986 164 V CB 1.269 33.027 31.823 -0.109 0.000 0.989 164 V HN 1.025 nan 8.190 nan 0.000 0.475 165 T N 5.608 120.047 114.554 -0.191 0.000 2.916 165 T HA 0.280 4.653 4.350 0.038 0.000 0.303 165 T C 0.766 175.398 174.700 -0.113 0.000 1.025 165 T CA -0.008 61.914 62.100 -0.296 0.000 1.142 165 T CB 0.105 68.694 68.868 -0.465 0.000 0.947 165 T HN 0.541 nan 8.240 nan 0.000 0.544 166 L N 3.901 125.095 121.223 -0.049 0.000 2.693 166 L HA 0.222 4.585 4.340 0.038 0.000 0.235 166 L C 1.535 178.519 176.870 0.189 0.000 1.127 166 L CA -0.444 54.443 54.840 0.078 0.000 0.914 166 L CB -0.050 42.051 42.059 0.071 0.000 1.193 166 L HN 0.657 nan 8.230 nan 0.000 0.502 167 W N 0.176 121.384 121.300 -0.154 0.000 2.341 167 W HA -0.193 4.457 4.660 -0.017 0.000 0.283 167 W C 1.508 177.739 176.519 -0.480 0.000 1.215 167 W CA 0.702 57.809 57.345 -0.398 0.000 1.211 167 W CB -1.016 27.998 29.460 -0.743 0.000 1.131 167 W HN 0.237 nan 8.180 nan 0.000 0.552 168 Y N -1.017 119.500 120.300 0.362 0.000 2.555 168 Y HA 0.289 4.852 4.550 0.021 0.000 0.259 168 Y C 1.153 177.260 175.900 0.346 0.000 1.179 168 Y CA -0.831 57.470 58.100 0.334 0.000 1.230 168 Y CB -0.518 38.061 38.460 0.198 0.000 1.146 168 Y HN -0.313 nan 8.280 nan 0.000 0.526 169 R N 1.898 122.578 120.500 0.300 0.000 2.347 169 R HA 0.535 4.898 4.340 0.038 0.000 0.304 169 R C 0.211 176.446 176.300 -0.108 0.000 1.072 169 R CA -0.214 55.949 56.100 0.105 0.000 0.980 169 R CB 0.434 30.741 30.300 0.012 0.000 0.986 169 R HN 0.256 nan 8.270 nan 0.000 0.448 170 A N 6.533 129.145 122.820 -0.346 0.000 2.483 170 A HA 0.177 4.520 4.320 0.038 0.000 0.238 170 A C -1.489 175.678 177.584 -0.695 0.000 1.070 170 A CA -1.207 50.236 52.037 -0.988 0.000 0.770 170 A CB 0.150 18.849 19.000 -0.500 0.000 1.008 170 A HN 0.752 nan 8.150 nan 0.000 0.497 171 P HA -0.234 nan 4.420 nan 0.000 0.216 171 P C 1.023 178.384 177.300 0.103 0.000 1.150 171 P CA 1.679 64.643 63.100 -0.225 0.000 0.837 171 P CB 0.036 31.733 31.700 -0.005 0.000 0.786 172 E N 0.568 120.855 120.200 0.146 0.000 2.153 172 E HA -0.142 4.231 4.350 0.038 0.000 0.194 172 E C 2.180 178.867 176.600 0.145 0.000 0.988 172 E CA 0.973 57.566 56.400 0.323 0.000 0.811 172 E CB -1.156 28.751 29.700 0.345 0.000 0.746 172 E HN 0.316 nan 8.360 nan 0.000 0.466 173 I N 1.018 121.574 120.570 -0.023 0.000 2.286 173 I HA -0.215 3.978 4.170 0.038 0.000 0.245 173 I C 2.655 178.765 176.117 -0.011 0.000 1.104 173 I CA 0.807 62.062 61.300 -0.074 0.000 1.397 173 I CB -0.250 37.572 38.000 -0.297 0.000 1.072 173 I HN 0.029 nan 8.210 nan 0.000 0.417 174 L N 0.267 121.469 121.223 -0.035 0.000 2.131 174 L HA -0.164 4.199 4.340 0.038 0.000 0.210 174 L C 2.085 178.981 176.870 0.043 0.000 1.092 174 L CA 1.090 55.916 54.840 -0.023 0.000 0.759 174 L CB -0.333 41.678 42.059 -0.080 0.000 0.903 174 L HN 0.286 nan 8.230 nan 0.000 0.435 175 L N -0.349 120.937 121.223 0.104 0.000 2.612 175 L HA 0.166 4.529 4.340 0.038 0.000 0.230 175 L C 1.314 178.251 176.870 0.112 0.000 1.140 175 L CA 0.448 55.379 54.840 0.152 0.000 0.896 175 L CB -0.242 41.926 42.059 0.181 0.000 1.065 175 L HN 0.466 nan 8.230 nan 0.000 0.447 176 G N -0.689 108.164 108.800 0.089 0.000 2.141 176 G HA2 -0.299 3.684 3.960 0.038 0.000 0.231 176 G HA3 -0.299 3.684 3.960 0.038 0.000 0.231 176 G C 0.355 175.297 174.900 0.069 0.000 0.984 176 G CA -0.023 45.119 45.100 0.069 0.000 0.660 176 G HN 0.342 nan 8.290 nan 0.000 0.525 177 C N 1.008 120.380 119.300 0.119 0.000 2.634 177 C HA 0.569 5.052 4.460 0.038 0.000 0.418 177 C C 2.060 177.100 174.990 0.084 0.000 1.373 177 C CA 1.523 60.617 59.018 0.127 0.000 1.756 177 C CB 0.010 27.887 27.740 0.230 0.000 2.589 177 C HN 0.990 nan 8.230 nan 0.000 0.602 178 K N 3.661 123.977 120.400 -0.140 0.000 2.211 178 K HA 0.094 4.437 4.320 0.038 0.000 0.201 178 K C 0.352 176.576 176.600 -0.627 0.000 1.052 178 K CA 1.033 57.066 56.287 -0.422 0.000 0.973 178 K CB -0.176 31.894 32.500 -0.717 0.000 0.766 178 K HN 0.851 nan 8.250 nan 0.000 0.466 179 Y N 1.533 121.779 120.300 -0.089 0.000 2.726 179 Y HA 0.339 4.912 4.550 0.039 0.000 0.367 179 Y C -0.174 175.664 175.900 -0.103 0.000 1.038 179 Y CA -2.632 55.362 58.100 -0.177 0.000 1.174 179 Y CB -1.041 37.372 38.460 -0.078 0.000 1.265 179 Y HN 0.331 nan 8.280 nan 0.000 0.622 180 Y N -0.978 119.407 120.300 0.142 0.000 2.296 180 Y HA 0.559 5.133 4.550 0.041 0.000 0.343 180 Y C 0.821 176.782 175.900 0.101 0.000 1.292 180 Y CA -1.134 57.035 58.100 0.115 0.000 1.490 180 Y CB 0.267 38.778 38.460 0.085 0.000 1.359 180 Y HN 0.279 nan 8.280 nan 0.000 0.599 181 S N -1.276 114.592 115.700 0.279 0.000 2.776 181 S HA 0.277 4.770 4.470 0.038 0.000 0.306 181 S C 1.053 175.710 174.600 0.094 0.000 1.114 181 S CA -0.211 58.074 58.200 0.141 0.000 0.973 181 S CB 0.713 63.964 63.200 0.086 0.000 1.250 181 S HN 0.917 nan 8.310 nan 0.000 0.549 182 T N -1.772 112.736 114.554 -0.077 0.000 2.897 182 T HA -0.064 4.309 4.350 0.038 0.000 0.271 182 T C 1.910 176.539 174.700 -0.117 0.000 1.084 182 T CA 1.226 63.105 62.100 -0.368 0.000 1.123 182 T CB -1.118 67.231 68.868 -0.866 0.000 0.865 182 T HN 0.949 nan 8.240 nan 0.000 0.496 183 A N 1.839 124.671 122.820 0.019 0.000 2.024 183 A HA 0.037 4.380 4.320 0.038 0.000 0.220 183 A C 2.690 180.374 177.584 0.167 0.000 1.164 183 A CA 1.711 53.814 52.037 0.110 0.000 0.643 183 A CB -1.121 17.940 19.000 0.101 0.000 0.806 183 A HN 0.872 nan 8.150 nan 0.000 0.451 184 V N -2.172 117.828 119.914 0.142 0.000 2.490 184 V HA -0.197 3.947 4.120 0.038 0.000 0.250 184 V C 1.644 177.864 176.094 0.210 0.000 1.061 184 V CA 2.348 64.725 62.300 0.129 0.000 1.064 184 V CB -0.761 31.061 31.823 -0.002 0.000 0.670 184 V HN 0.390 nan 8.190 nan 0.000 0.461 185 D N 0.580 121.120 120.400 0.233 0.000 2.149 185 D HA -0.017 4.646 4.640 0.038 0.000 0.201 185 D C 2.204 178.649 176.300 0.241 0.000 0.972 185 D CA 1.242 55.391 54.000 0.247 0.000 0.835 185 D CB -0.071 40.959 40.800 0.384 0.000 0.966 185 D HN 0.409 nan 8.370 nan 0.000 0.476 186 I N 0.509 121.243 120.570 0.273 0.000 2.252 186 I HA -0.210 3.983 4.170 0.038 0.000 0.245 186 I C 2.344 178.592 176.117 0.218 0.000 1.102 186 I CA 0.713 62.146 61.300 0.221 0.000 1.385 186 I CB -0.990 37.137 38.000 0.212 0.000 1.064 186 I HN 0.272 nan 8.210 nan 0.000 0.414 187 W N 2.191 123.550 121.300 0.099 0.000 2.354 187 W HA -0.230 4.453 4.660 0.039 0.000 0.315 187 W C 2.573 179.176 176.519 0.140 0.000 1.206 187 W CA 1.942 59.348 57.345 0.101 0.000 1.290 187 W CB -0.451 29.055 29.460 0.077 0.000 1.152 187 W HN 0.091 nan 8.180 nan 0.000 0.489 188 S N 1.379 117.325 115.700 0.410 0.000 2.370 188 S HA -0.253 4.240 4.470 0.038 0.000 0.226 188 S C 1.717 176.411 174.600 0.157 0.000 1.033 188 S CA 1.688 60.081 58.200 0.322 0.000 1.011 188 S CB -0.952 62.382 63.200 0.223 0.000 0.852 188 S HN 0.260 nan 8.310 nan 0.000 0.457 189 L N 2.083 123.366 121.223 0.101 0.000 2.141 189 L HA 0.070 4.434 4.340 0.038 0.000 0.209 189 L C 2.230 179.160 176.870 0.100 0.000 1.094 189 L CA 1.786 56.666 54.840 0.066 0.000 0.763 189 L CB -1.327 40.764 42.059 0.053 0.000 0.908 189 L HN 0.302 nan 8.230 nan 0.000 0.437 190 G N -1.388 107.444 108.800 0.054 0.000 2.418 190 G HA2 -0.260 3.723 3.960 0.038 0.000 0.217 190 G HA3 -0.260 3.723 3.960 0.038 0.000 0.217 190 G C 1.587 176.470 174.900 -0.027 0.000 1.158 190 G CA 0.968 46.089 45.100 0.035 0.000 0.771 190 G HN 0.520 nan 8.290 nan 0.000 0.545 191 C N 0.312 119.562 119.300 -0.083 0.000 2.425 191 C HA 0.086 4.569 4.460 0.038 0.000 0.277 191 C C 2.817 177.875 174.990 0.113 0.000 1.280 191 C CA 0.323 59.311 59.018 -0.050 0.000 1.744 191 C CB -0.916 26.899 27.740 0.124 0.000 1.989 191 C HN 0.467 nan 8.230 nan 0.000 0.491 192 I N 0.053 120.740 120.570 0.196 0.000 2.252 192 I HA -0.164 4.029 4.170 0.038 0.000 0.245 192 I C 2.442 178.674 176.117 0.192 0.000 1.102 192 I CA 1.312 62.714 61.300 0.170 0.000 1.385 192 I CB -0.546 37.475 38.000 0.035 0.000 1.064 192 I HN 0.244 nan 8.210 nan 0.000 0.414 193 F N 2.403 122.361 119.950 0.013 0.000 2.069 193 F HA -0.271 4.278 4.527 0.037 0.000 0.298 193 F C 2.477 178.262 175.800 -0.026 0.000 1.113 193 F CA 1.423 59.433 58.000 0.017 0.000 1.214 193 F CB -0.920 38.077 39.000 -0.004 0.000 0.978 193 F HN 0.032 nan 8.300 nan 0.000 0.474 194 A N -0.057 122.634 122.820 -0.215 0.000 1.908 194 A HA -0.270 4.073 4.320 0.038 0.000 0.218 194 A C 2.308 179.757 177.584 -0.225 0.000 1.181 194 A CA 1.888 53.696 52.037 -0.382 0.000 0.627 194 A CB -1.153 17.602 19.000 -0.408 0.000 0.818 194 A HN 0.595 nan 8.150 nan 0.000 0.445 195 E N -0.752 119.388 120.200 -0.101 0.000 2.077 195 E HA -0.188 4.185 4.350 0.038 0.000 0.193 195 E C 2.082 178.682 176.600 -0.001 0.000 0.989 195 E CA 1.335 57.711 56.400 -0.041 0.000 0.800 195 E CB -0.193 29.552 29.700 0.075 0.000 0.746 195 E HN 0.664 nan 8.360 nan 0.000 0.452 196 M N -0.055 119.582 119.600 0.062 0.000 2.117 196 M HA -0.169 4.334 4.480 0.038 0.000 0.262 196 M C 2.289 178.615 176.300 0.044 0.000 1.065 196 M CA 1.062 56.422 55.300 0.100 0.000 1.114 196 M CB -0.025 32.706 32.600 0.218 0.000 1.361 196 M HN 0.101 nan 8.290 nan 0.000 0.408 197 V N 0.014 119.920 119.914 -0.014 0.000 2.307 197 V HA -0.209 3.934 4.120 0.038 0.000 0.245 197 V C 2.528 178.569 176.094 -0.089 0.000 1.045 197 V CA 2.314 64.575 62.300 -0.065 0.000 1.024 197 V CB -1.083 30.622 31.823 -0.197 0.000 0.651 197 V HN 0.627 nan 8.190 nan 0.000 0.449 198 T N -3.127 111.352 114.554 -0.126 0.000 3.057 198 T HA 0.048 4.421 4.350 0.038 0.000 0.254 198 T C 1.077 175.719 174.700 -0.096 0.000 1.094 198 T CA 0.259 62.284 62.100 -0.126 0.000 1.088 198 T CB -0.088 68.674 68.868 -0.176 0.000 0.934 198 T HN 0.403 nan 8.240 nan 0.000 0.497 199 R N -0.131 120.325 120.500 -0.073 0.000 3.656 199 R HA -0.082 4.281 4.340 0.038 0.000 0.297 199 R C -0.142 176.121 176.300 -0.061 0.000 1.166 199 R CA 0.608 56.677 56.100 -0.052 0.000 0.799 199 R CB -1.945 28.325 30.300 -0.050 0.000 1.285 199 R HN 0.517 nan 8.270 nan 0.000 0.477 200 R N -0.594 119.854 120.500 -0.088 0.000 2.561 200 R HA 0.578 4.941 4.340 0.038 0.000 0.266 200 R C -1.013 175.187 176.300 -0.167 0.000 1.091 200 R CA -0.079 55.949 56.100 -0.120 0.000 0.927 200 R CB 1.500 31.710 30.300 -0.149 0.000 1.240 200 R HN 0.178 nan 8.270 nan 0.000 0.449 201 A N 3.036 125.732 122.820 -0.206 0.000 2.540 201 A HA 0.039 4.382 4.320 0.038 0.000 0.239 201 A C 0.905 178.229 177.584 -0.433 0.000 1.061 201 A CA -0.125 51.734 52.037 -0.297 0.000 0.758 201 A CB 0.293 18.943 19.000 -0.583 0.000 0.991 201 A HN 0.720 nan 8.150 nan 0.000 0.502 202 L N 2.007 122.936 121.223 -0.490 0.000 2.023 202 L HA 0.155 4.518 4.340 0.038 0.000 0.205 202 L C 0.184 176.525 176.870 -0.882 0.000 1.073 202 L CA 1.890 56.265 54.840 -0.775 0.000 0.745 202 L CB -0.312 41.141 42.059 -1.010 0.000 0.900 202 L HN 0.596 nan 8.230 nan 0.000 0.435 203 F N 1.226 120.958 119.950 -0.363 0.000 2.550 203 F HA 0.404 4.958 4.527 0.046 0.000 0.348 203 F C -2.103 173.339 175.800 -0.595 0.000 1.219 203 F CA -2.871 54.917 58.000 -0.353 0.000 1.203 203 F CB 0.167 39.069 39.000 -0.163 0.000 1.436 203 F HN 0.036 nan 8.300 nan 0.000 0.541 204 P HA 0.135 nan 4.420 nan 0.000 0.230 204 P C 0.576 177.501 177.300 -0.626 0.000 1.791 204 P CA 0.276 62.440 63.100 -1.561 0.000 1.020 204 P CB 0.320 31.133 31.700 -1.478 0.000 1.977 205 G N 2.117 110.793 108.800 -0.208 0.000 2.483 205 G HA2 0.170 4.153 3.960 0.038 0.000 0.248 205 G HA3 0.170 4.153 3.960 0.038 0.000 0.248 205 G C 0.509 175.535 174.900 0.210 0.000 1.248 205 G CA -0.409 44.703 45.100 0.020 0.000 0.838 205 G HN 0.320 nan 8.290 nan 0.000 0.566 206 D N -1.552 118.912 120.400 0.107 0.000 2.440 206 D HA 0.139 4.802 4.640 0.038 0.000 0.216 206 D C 0.660 176.985 176.300 0.042 0.000 1.150 206 D CA 0.218 54.288 54.000 0.118 0.000 0.832 206 D CB 0.201 41.057 40.800 0.094 0.000 0.992 206 D HN 0.475 nan 8.370 nan 0.000 0.502 207 S N -1.664 114.040 115.700 0.007 0.000 2.611 207 S HA 0.271 4.764 4.470 0.038 0.000 0.268 207 S C 0.462 175.019 174.600 -0.072 0.000 1.156 207 S CA -0.787 57.391 58.200 -0.035 0.000 0.817 207 S CB 1.620 64.787 63.200 -0.056 0.000 1.122 207 S HN -0.142 nan 8.310 nan 0.000 0.466 208 E N -0.113 120.034 120.200 -0.089 0.000 2.077 208 E HA -0.114 4.259 4.350 0.038 0.000 0.193 208 E C 1.540 178.006 176.600 -0.224 0.000 0.989 208 E CA 1.395 57.723 56.400 -0.121 0.000 0.800 208 E CB -0.228 29.417 29.700 -0.093 0.000 0.746 208 E HN 0.565 nan 8.360 nan 0.000 0.452 209 I N 1.523 121.924 120.570 -0.282 0.000 2.439 209 I HA -0.200 3.993 4.170 0.038 0.000 0.251 209 I C 1.834 177.583 176.117 -0.613 0.000 1.139 209 I CA 1.374 62.351 61.300 -0.539 0.000 1.438 209 I CB -0.073 37.605 38.000 -0.537 0.000 1.085 209 I HN -0.027 nan 8.210 nan 0.000 0.427 210 D N -0.777 119.425 120.400 -0.329 0.000 2.183 210 D HA -0.243 4.420 4.640 0.038 0.000 0.203 210 D C 2.125 178.308 176.300 -0.195 0.000 0.969 210 D CA 0.968 54.842 54.000 -0.210 0.000 0.842 210 D CB 0.019 40.757 40.800 -0.104 0.000 0.957 210 D HN 0.294 nan 8.370 nan 0.000 0.484 211 Q N -0.201 119.487 119.800 -0.186 0.000 2.046 211 Q HA -0.069 4.294 4.340 0.038 0.000 0.200 211 Q C 2.014 177.844 176.000 -0.282 0.000 0.975 211 Q CA 1.101 56.811 55.803 -0.156 0.000 0.836 211 Q CB -0.651 28.036 28.738 -0.086 0.000 0.896 211 Q HN 0.373 nan 8.270 nan 0.000 0.428 212 L N -0.460 120.527 121.223 -0.393 0.000 2.012 212 L HA -0.123 4.240 4.340 0.038 0.000 0.210 212 L C 1.946 178.356 176.870 -0.766 0.000 1.073 212 L CA 1.755 56.216 54.840 -0.632 0.000 0.748 212 L CB -0.731 40.898 42.059 -0.715 0.000 0.891 212 L HN 0.262 nan 8.230 nan 0.000 0.431 213 F N -0.055 119.471 119.950 -0.708 0.000 2.234 213 F HA -0.090 4.459 4.527 0.037 0.000 0.299 213 F C 2.654 178.118 175.800 -0.561 0.000 1.087 213 F CA 0.912 58.561 58.000 -0.585 0.000 1.340 213 F CB -1.015 37.819 39.000 -0.277 0.000 1.031 213 F HN 0.135 nan 8.300 nan 0.000 0.500 214 R N 0.081 120.440 120.500 -0.235 0.000 2.096 214 R HA -0.123 4.240 4.340 0.038 0.000 0.235 214 R C 2.282 178.440 176.300 -0.238 0.000 1.127 214 R CA 1.286 57.263 56.100 -0.205 0.000 0.968 214 R CB -0.413 29.826 30.300 -0.100 0.000 0.861 214 R HN 0.252 nan 8.270 nan 0.000 0.440 215 I N 0.000 120.302 120.570 -0.447 0.000 2.179 215 I HA -0.276 3.917 4.170 0.038 0.000 0.242 215 I C 1.802 177.948 176.117 0.048 0.000 1.088 215 I CA 1.096 62.029 61.300 -0.612 0.000 1.357 215 I CB -0.290 37.431 38.000 -0.465 0.000 1.051 215 I HN 0.054 nan 8.210 nan 0.000 0.409 216 F N 1.377 121.296 119.950 -0.051 0.000 2.126 216 F HA -0.184 4.367 4.527 0.040 0.000 0.299 216 F C 2.685 178.455 175.800 -0.051 0.000 1.096 216 F CA 1.297 59.347 58.000 0.083 0.000 1.255 216 F CB -1.286 37.805 39.000 0.151 0.000 0.997 216 F HN 0.039 nan 8.300 nan 0.000 0.479 217 R N -0.786 119.558 120.500 -0.260 0.000 2.152 217 R HA -0.108 4.255 4.340 0.038 0.000 0.232 217 R C 1.970 178.204 176.300 -0.110 0.000 1.117 217 R CA 1.733 57.538 56.100 -0.492 0.000 0.981 217 R CB -0.513 29.327 30.300 -0.766 0.000 0.870 217 R HN 0.257 nan 8.270 nan 0.000 0.451 218 T N 0.417 114.982 114.554 0.018 0.000 2.953 218 T HA 0.123 4.496 4.350 0.038 0.000 0.247 218 T C 1.562 176.343 174.700 0.136 0.000 1.029 218 T CA 0.528 62.678 62.100 0.083 0.000 1.144 218 T CB 0.213 69.213 68.868 0.221 0.000 0.870 218 T HN 0.087 nan 8.240 nan 0.000 0.446 219 L N 0.773 122.129 121.223 0.221 0.000 2.607 219 L HA 0.391 4.754 4.340 0.038 0.000 0.228 219 L C 1.077 178.187 176.870 0.400 0.000 1.123 219 L CA -0.298 54.711 54.840 0.281 0.000 0.890 219 L CB -0.482 41.681 42.059 0.172 0.000 1.103 219 L HN 0.415 nan 8.230 nan 0.000 0.468 220 G N 0.302 109.312 108.800 0.349 0.000 2.777 220 G HA2 -0.196 3.787 3.960 0.038 0.000 0.686 220 G HA3 -0.196 3.787 3.960 0.038 0.000 0.686 220 G C -0.229 174.809 174.900 0.230 0.000 1.177 220 G CA -0.839 44.443 45.100 0.303 0.000 0.775 220 G HN -0.042 nan 8.290 nan 0.000 0.613 221 T N 5.035 119.633 114.554 0.072 0.000 2.867 221 T HA 0.440 4.813 4.350 0.038 0.000 0.297 221 T C -1.191 173.272 174.700 -0.395 0.000 0.989 221 T CA 0.390 62.270 62.100 -0.367 0.000 1.159 221 T CB 1.006 69.732 68.868 -0.236 0.000 0.928 221 T HN 0.649 nan 8.240 nan 0.000 0.538 222 P HA 0.293 nan 4.420 nan 0.000 0.275 222 P C -1.002 176.153 177.300 -0.242 0.000 1.228 222 P CA -0.406 62.378 63.100 -0.528 0.000 0.786 222 P CB 0.876 32.107 31.700 -0.783 0.000 0.927 223 D N -0.007 120.318 120.400 -0.126 0.000 2.732 223 D HA 0.173 4.836 4.640 0.038 0.000 0.292 223 D C 0.802 177.052 176.300 -0.082 0.000 1.135 223 D CA -0.632 53.303 54.000 -0.107 0.000 1.071 223 D CB 0.181 40.948 40.800 -0.054 0.000 1.457 223 D HN 0.105 nan 8.370 nan 0.000 0.547 224 E N -0.433 119.707 120.200 -0.100 0.000 2.265 224 E HA -0.053 4.320 4.350 0.038 0.000 0.196 224 E C 1.954 178.555 176.600 0.002 0.000 0.996 224 E CA 0.527 56.885 56.400 -0.070 0.000 0.832 224 E CB -0.103 29.547 29.700 -0.085 0.000 0.756 224 E HN 0.353 nan 8.360 nan 0.000 0.491 225 V N 1.083 121.005 119.914 0.012 0.000 2.270 225 V HA -0.197 3.946 4.120 0.038 0.000 0.245 225 V C 2.558 178.692 176.094 0.066 0.000 1.043 225 V CA 1.840 64.160 62.300 0.033 0.000 1.014 225 V CB -0.572 31.268 31.823 0.029 0.000 0.645 225 V HN 0.236 nan 8.190 nan 0.000 0.447 226 V N -4.939 115.034 119.914 0.098 0.000 3.235 226 V HA 0.100 4.244 4.120 0.038 0.000 0.259 226 V C 0.741 176.970 176.094 0.225 0.000 1.133 226 V CA 0.310 62.695 62.300 0.143 0.000 1.128 226 V CB 0.037 31.976 31.823 0.192 0.000 0.757 226 V HN 0.589 nan 8.190 nan 0.000 0.469 227 W N 2.392 123.682 121.300 -0.015 0.000 2.330 227 W HA 0.604 5.287 4.660 0.038 0.000 0.286 227 W C -3.377 173.114 176.519 -0.047 0.000 1.019 227 W CA -3.357 53.981 57.345 -0.012 0.000 1.485 227 W CB 0.844 30.288 29.460 -0.027 0.000 1.457 227 W HN 0.098 nan 8.180 nan 0.000 0.359 228 P HA 0.210 nan 4.420 nan 0.000 0.261 228 P C 0.885 178.200 177.300 0.024 0.000 1.183 228 P CA 2.527 65.679 63.100 0.088 0.000 0.761 228 P CB 0.752 32.507 31.700 0.092 0.000 0.785 229 G N 1.947 110.676 108.800 -0.120 0.000 2.217 229 G HA2 -0.315 3.668 3.960 0.038 0.000 0.246 229 G HA3 -0.315 3.668 3.960 0.038 0.000 0.246 229 G C 1.037 175.691 174.900 -0.411 0.000 0.990 229 G CA 0.169 45.158 45.100 -0.186 0.000 0.627 229 G HN 0.509 nan 8.290 nan 0.000 0.522 230 V N 1.937 121.437 119.914 -0.690 0.000 2.392 230 V HA -0.120 4.023 4.120 0.038 0.000 0.249 230 V C 3.030 178.575 176.094 -0.914 0.000 1.059 230 V CA 3.892 65.550 62.300 -1.070 0.000 1.051 230 V CB -0.579 30.481 31.823 -1.272 0.000 0.658 230 V HN 1.138 nan 8.190 nan 0.000 0.455 231 T N -1.823 112.178 114.554 -0.923 0.000 3.098 231 T HA -0.070 4.303 4.350 0.038 0.000 0.266 231 T C 1.412 175.802 174.700 -0.517 0.000 1.145 231 T CA 1.217 62.582 62.100 -1.226 0.000 1.092 231 T CB -0.468 67.955 68.868 -0.741 0.000 0.908 231 T HN 0.724 nan 8.240 nan 0.000 0.526 232 S N 0.143 115.635 115.700 -0.348 0.000 2.554 232 S HA 0.410 4.903 4.470 0.038 0.000 0.226 232 S C 0.657 175.193 174.600 -0.107 0.000 0.980 232 S CA -0.818 57.286 58.200 -0.159 0.000 0.939 232 S CB -0.465 62.659 63.200 -0.126 0.000 0.832 232 S HN 0.408 nan 8.310 nan 0.000 0.486 233 M N 1.867 121.384 119.600 -0.139 0.000 2.248 233 M HA 0.210 4.713 4.480 0.038 0.000 0.337 233 M C -1.629 174.689 176.300 0.029 0.000 1.121 233 M CA -1.562 53.702 55.300 -0.059 0.000 1.155 233 M CB -0.231 32.312 32.600 -0.096 0.000 1.514 233 M HN -0.067 nan 8.290 nan 0.000 0.452 234 P HA -0.197 nan 4.420 nan 0.000 0.217 234 P C 0.251 177.578 177.300 0.045 0.000 1.158 234 P CA 1.538 64.656 63.100 0.029 0.000 0.887 234 P CB 0.153 31.865 31.700 0.021 0.000 0.792 235 D N -3.425 117.025 120.400 0.083 0.000 2.424 235 D HA 0.042 4.705 4.640 0.038 0.000 0.220 235 D C 0.090 176.476 176.300 0.143 0.000 1.150 235 D CA -0.256 53.802 54.000 0.096 0.000 0.831 235 D CB -0.375 40.492 40.800 0.112 0.000 0.981 235 D HN 0.228 nan 8.370 nan 0.000 0.500 236 Y N 2.186 122.495 120.300 0.015 0.000 2.359 236 Y HA 0.167 4.740 4.550 0.038 0.000 0.330 236 Y C -0.059 175.602 175.900 -0.400 0.000 1.143 236 Y CA -0.061 58.017 58.100 -0.037 0.000 1.318 236 Y CB 0.558 38.990 38.460 -0.047 0.000 1.234 236 Y HN -0.383 nan 8.280 nan 0.000 0.522 237 K N 7.780 127.000 120.400 -1.966 0.000 2.376 237 K HA 0.272 4.615 4.320 0.038 0.000 0.257 237 K C -2.356 173.393 176.600 -1.417 0.000 0.939 237 K CA -1.984 53.443 56.287 -1.433 0.000 0.809 237 K CB 1.717 33.475 32.500 -1.236 0.000 1.121 237 K HN 0.405 nan 8.250 nan 0.000 0.425 238 P HA -0.136 nan 4.420 nan 0.000 0.222 238 P C 0.872 178.020 177.300 -0.253 0.000 1.147 238 P CA 1.086 64.024 63.100 -0.269 0.000 0.790 238 P CB 0.305 31.951 31.700 -0.089 0.000 0.780 239 S N -2.596 112.917 115.700 -0.312 0.000 2.603 239 S HA 0.037 4.530 4.470 0.038 0.000 0.220 239 S C 0.562 175.124 174.600 -0.064 0.000 0.967 239 S CA -0.254 57.847 58.200 -0.165 0.000 0.920 239 S CB -1.073 62.053 63.200 -0.124 0.000 0.773 239 S HN -0.144 nan 8.310 nan 0.000 0.529 240 F N 3.588 123.449 119.950 -0.148 0.000 2.602 240 F HA 0.343 4.894 4.527 0.041 0.000 0.367 240 F C -1.944 173.697 175.800 -0.265 0.000 1.126 240 F CA -2.474 55.472 58.000 -0.090 0.000 1.321 240 F CB -0.651 38.350 39.000 0.001 0.000 1.094 240 F HN 0.055 nan 8.300 nan 0.000 0.594 241 P HA 0.098 nan 4.420 nan 0.000 0.272 241 P C -1.030 175.874 177.300 -0.660 0.000 1.223 241 P CA -0.240 62.424 63.100 -0.727 0.000 0.784 241 P CB 0.479 31.286 31.700 -1.488 0.000 0.923 242 K N 2.074 122.135 120.400 -0.565 0.000 2.354 242 K HA 0.243 4.586 4.320 0.038 0.000 0.257 242 K C -0.648 175.778 176.600 -0.290 0.000 1.062 242 K CA -0.309 55.792 56.287 -0.310 0.000 0.971 242 K CB 0.712 33.108 32.500 -0.173 0.000 1.305 242 K HN 0.481 nan 8.250 nan 0.000 0.449 243 W N 1.242 122.512 121.300 -0.050 0.000 2.448 243 W HA 0.421 5.108 4.660 0.045 0.000 0.339 243 W C 0.419 176.945 176.519 0.012 0.000 1.124 243 W CA -0.980 56.359 57.345 -0.010 0.000 1.262 243 W CB 1.323 30.793 29.460 0.017 0.000 1.251 243 W HN 0.458 nan 8.180 nan 0.000 0.597 244 A N 2.895 125.873 122.820 0.264 0.000 2.322 244 A HA 0.461 4.804 4.320 0.038 0.000 0.269 244 A C 0.185 177.881 177.584 0.188 0.000 1.094 244 A CA -0.574 51.568 52.037 0.174 0.000 0.807 244 A CB 0.497 19.573 19.000 0.125 0.000 1.047 244 A HN 0.688 nan 8.150 nan 0.000 0.487 245 R N 0.755 121.355 120.500 0.167 0.000 2.539 245 R HA 0.252 4.615 4.340 0.038 0.000 0.275 245 R C -0.404 175.977 176.300 0.135 0.000 1.077 245 R CA 0.014 56.221 56.100 0.177 0.000 1.097 245 R CB 0.369 30.788 30.300 0.198 0.000 1.018 245 R HN 0.850 nan 8.270 nan 0.000 0.483 246 Q N 1.497 121.366 119.800 0.115 0.000 2.226 246 Q HA 0.181 4.544 4.340 0.038 0.000 0.256 246 Q C -1.006 175.049 176.000 0.092 0.000 0.962 246 Q CA -0.876 54.967 55.803 0.067 0.000 0.887 246 Q CB 1.698 30.439 28.738 0.005 0.000 1.282 246 Q HN 0.567 nan 8.270 nan 0.000 0.449 247 D N 1.178 121.622 120.400 0.074 0.000 2.389 247 D HA -0.008 4.655 4.640 0.038 0.000 0.247 247 D C 0.413 176.775 176.300 0.104 0.000 1.128 247 D CA 0.246 54.315 54.000 0.116 0.000 0.884 247 D CB 0.629 41.472 40.800 0.071 0.000 1.194 247 D HN 0.457 nan 8.370 nan 0.000 0.441 248 F N 1.214 121.133 119.950 -0.050 0.000 2.333 248 F HA -0.191 4.361 4.527 0.043 0.000 0.300 248 F C 2.657 178.398 175.800 -0.098 0.000 1.083 248 F CA 0.857 58.803 58.000 -0.090 0.000 1.395 248 F CB -0.384 38.551 39.000 -0.109 0.000 1.056 248 F HN 0.310 nan 8.300 nan 0.000 0.529 249 S N -0.602 115.145 115.700 0.079 0.000 2.442 249 S HA -0.232 4.261 4.470 0.038 0.000 0.236 249 S C 1.995 176.570 174.600 -0.043 0.000 1.007 249 S CA 1.234 59.441 58.200 0.010 0.000 0.965 249 S CB -0.472 62.737 63.200 0.016 0.000 0.773 249 S HN 0.525 nan 8.310 nan 0.000 0.504 250 K N 0.775 121.138 120.400 -0.060 0.000 2.242 250 K HA 0.151 4.494 4.320 0.038 0.000 0.200 250 K C 1.748 178.252 176.600 -0.160 0.000 1.050 250 K CA 0.719 56.951 56.287 -0.091 0.000 0.981 250 K CB 0.021 32.480 32.500 -0.068 0.000 0.795 250 K HN 0.307 nan 8.250 nan 0.000 0.477 251 V N 1.280 121.047 119.914 -0.244 0.000 2.379 251 V HA -0.101 4.042 4.120 0.038 0.000 0.245 251 V C 1.209 177.096 176.094 -0.345 0.000 1.044 251 V CA 1.338 63.416 62.300 -0.371 0.000 1.036 251 V CB 0.464 31.888 31.823 -0.664 0.000 0.664 251 V HN 0.332 nan 8.190 nan 0.000 0.453 252 V N -3.604 116.133 119.914 -0.294 0.000 2.462 252 V HA 0.448 4.591 4.120 0.038 0.000 0.257 252 V C -2.007 173.989 176.094 -0.163 0.000 0.944 252 V CA -1.483 60.665 62.300 -0.253 0.000 0.903 252 V CB 0.660 32.291 31.823 -0.319 0.000 1.128 252 V HN 0.170 nan 8.190 nan 0.000 0.486 253 P HA -0.049 nan 4.420 nan 0.000 0.215 253 P C -1.251 176.006 177.300 -0.071 0.000 1.163 253 P CA 2.235 65.283 63.100 -0.086 0.000 0.894 253 P CB -0.889 30.764 31.700 -0.079 0.000 0.791 254 P HA -0.088 nan 4.420 nan 0.000 0.218 254 P C 0.398 177.673 177.300 -0.043 0.000 1.148 254 P CA 0.660 63.727 63.100 -0.055 0.000 0.822 254 P CB -0.264 31.399 31.700 -0.061 0.000 0.784 255 L N 1.306 122.481 121.223 -0.081 0.000 2.462 255 L HA 0.085 4.448 4.340 0.038 0.000 0.272 255 L C 0.414 177.268 176.870 -0.027 0.000 1.166 255 L CA -0.470 54.327 54.840 -0.072 0.000 0.880 255 L CB -0.353 41.582 42.059 -0.206 0.000 1.142 255 L HN -0.025 nan 8.230 nan 0.000 0.473 256 D N 1.908 122.332 120.400 0.040 0.000 2.363 256 D HA -0.021 4.642 4.640 0.038 0.000 0.240 256 D C 0.830 177.143 176.300 0.022 0.000 1.236 256 D CA -0.196 53.834 54.000 0.051 0.000 0.927 256 D CB 0.485 41.350 40.800 0.107 0.000 1.150 256 D HN 0.580 nan 8.370 nan 0.000 0.458 257 E N -0.439 119.777 120.200 0.027 0.000 2.118 257 E HA -0.207 4.167 4.350 0.038 0.000 0.195 257 E C 1.130 177.741 176.600 0.018 0.000 0.992 257 E CA 1.393 57.800 56.400 0.011 0.000 0.804 257 E CB -0.253 29.457 29.700 0.017 0.000 0.741 257 E HN 0.475 nan 8.360 nan 0.000 0.458 258 D N -0.959 119.492 120.400 0.085 0.000 2.097 258 D HA -0.099 4.564 4.640 0.038 0.000 0.195 258 D C 1.832 178.092 176.300 -0.066 0.000 0.989 258 D CA 1.504 55.606 54.000 0.170 0.000 0.827 258 D CB -0.639 40.358 40.800 0.329 0.000 0.966 258 D HN 0.370 nan 8.370 nan 0.000 0.456 259 G N 0.661 109.287 108.800 -0.289 0.000 2.418 259 G HA2 -0.262 3.721 3.960 0.038 0.000 0.217 259 G HA3 -0.262 3.721 3.960 0.038 0.000 0.217 259 G C 1.745 176.376 174.900 -0.448 0.000 1.158 259 G CA 0.324 44.880 45.100 -0.906 0.000 0.771 259 G HN 0.219 nan 8.290 nan 0.000 0.545 260 R N 0.225 120.580 120.500 -0.241 0.000 2.092 260 R HA -0.028 4.335 4.340 0.038 0.000 0.231 260 R C 2.905 179.056 176.300 -0.248 0.000 1.119 260 R CA 1.257 57.264 56.100 -0.155 0.000 0.970 260 R CB -0.423 29.849 30.300 -0.048 0.000 0.864 260 R HN 0.424 nan 8.270 nan 0.000 0.440 261 S N 1.142 116.727 115.700 -0.192 0.000 2.356 261 S HA -0.141 4.352 4.470 0.038 0.000 0.223 261 S C 1.939 176.402 174.600 -0.229 0.000 1.032 261 S CA 1.114 59.222 58.200 -0.152 0.000 1.005 261 S CB -0.164 63.071 63.200 0.058 0.000 0.867 261 S HN 0.237 nan 8.310 nan 0.000 0.449 262 L N 1.415 122.378 121.223 -0.432 0.000 2.017 262 L HA 0.065 4.428 4.340 0.038 0.000 0.208 262 L C 2.213 178.914 176.870 -0.281 0.000 1.073 262 L CA 1.856 56.333 54.840 -0.605 0.000 0.745 262 L CB -1.023 40.455 42.059 -0.968 0.000 0.894 262 L HN 0.464 nan 8.230 nan 0.000 0.432 263 L N -0.354 120.760 121.223 -0.182 0.000 2.042 263 L HA -0.205 4.158 4.340 0.038 0.000 0.210 263 L C 2.774 179.542 176.870 -0.170 0.000 1.076 263 L CA 2.240 57.049 54.840 -0.051 0.000 0.749 263 L CB -1.000 41.041 42.059 -0.030 0.000 0.893 263 L HN 0.633 nan 8.230 nan 0.000 0.432 264 S N -1.462 113.956 115.700 -0.470 0.000 2.399 264 S HA -0.256 4.237 4.470 0.038 0.000 0.231 264 S C 1.833 176.027 174.600 -0.678 0.000 1.022 264 S CA 1.316 59.046 58.200 -0.783 0.000 0.983 264 S CB -0.685 61.851 63.200 -1.106 0.000 0.803 264 S HN 0.715 nan 8.310 nan 0.000 0.480 265 Q N 0.081 119.577 119.800 -0.506 0.000 2.311 265 Q HA 0.210 4.573 4.340 0.038 0.000 0.203 265 Q C 2.049 177.917 176.000 -0.220 0.000 0.954 265 Q CA 0.940 56.467 55.803 -0.460 0.000 0.885 265 Q CB -0.271 28.399 28.738 -0.113 0.000 0.963 265 Q HN 0.640 nan 8.270 nan 0.000 0.471 266 M N -0.168 119.337 119.600 -0.158 0.000 2.447 266 M HA 0.005 4.508 4.480 0.038 0.000 0.264 266 M C 1.079 177.339 176.300 -0.067 0.000 1.095 266 M CA 0.884 56.157 55.300 -0.044 0.000 1.125 266 M CB 0.440 33.030 32.600 -0.016 0.000 1.389 266 M HN 0.118 nan 8.290 nan 0.000 0.459 267 L N -0.664 120.453 121.223 -0.177 0.000 2.872 267 L HA 0.186 4.549 4.340 0.038 0.000 0.245 267 L C -0.019 176.869 176.870 0.031 0.000 1.211 267 L CA -0.460 54.242 54.840 -0.231 0.000 1.013 267 L CB -0.429 41.428 42.059 -0.337 0.000 1.326 267 L HN 0.143 nan 8.230 nan 0.000 0.525 268 H N -0.689 118.422 119.070 0.069 0.000 2.848 268 H HA -0.018 4.562 4.556 0.040 0.000 0.341 268 H C 0.575 175.921 175.328 0.030 0.000 1.060 268 H CA 0.405 56.476 56.048 0.037 0.000 1.444 268 H CB 0.869 30.641 29.762 0.017 0.000 1.446 268 H HN 0.037 nan 8.280 nan 0.000 0.583 269 Y N 0.681 121.050 120.300 0.116 0.000 2.114 269 Y HA -0.199 4.375 4.550 0.040 0.000 0.284 269 Y C 1.438 176.717 175.900 -1.034 0.000 1.143 269 Y CA 1.554 59.465 58.100 -0.316 0.000 1.135 269 Y CB -0.057 38.332 38.460 -0.118 0.000 0.980 269 Y HN 0.576 nan 8.280 nan 0.000 0.499 270 D N 0.507 120.514 120.400 -0.655 0.000 2.382 270 D HA 0.003 4.666 4.640 0.038 0.000 0.259 270 D C -1.942 174.152 176.300 -0.344 0.000 1.224 270 D CA -1.622 51.909 54.000 -0.782 0.000 0.894 270 D CB 1.213 41.849 40.800 -0.274 0.000 1.127 270 D HN 0.058 nan 8.370 nan 0.000 0.487 271 P HA -0.106 nan 4.420 nan 0.000 0.218 271 P C 0.907 178.216 177.300 0.016 0.000 1.148 271 P CA 0.833 63.903 63.100 -0.050 0.000 0.822 271 P CB 0.286 32.008 31.700 0.036 0.000 0.784 272 N N -0.930 117.780 118.700 0.016 0.000 2.409 272 N HA -0.069 4.694 4.740 0.038 0.000 0.179 272 N C 1.290 176.815 175.510 0.025 0.000 1.032 272 N CA 0.913 53.985 53.050 0.037 0.000 0.898 272 N CB 0.020 38.538 38.487 0.051 0.000 0.971 272 N HN 0.084 nan 8.380 nan 0.000 0.441 273 K N 0.757 121.154 120.400 -0.004 0.000 2.352 273 K HA 0.146 4.489 4.320 0.038 0.000 0.194 273 K C 0.560 177.220 176.600 0.101 0.000 1.038 273 K CA -0.070 56.205 56.287 -0.021 0.000 1.023 273 K CB 0.147 32.541 32.500 -0.176 0.000 0.840 273 K HN 0.034 nan 8.250 nan 0.000 0.519 274 R N 1.173 121.754 120.500 0.134 0.000 2.570 274 R HA 0.064 4.427 4.340 0.038 0.000 0.277 274 R C -0.002 176.397 176.300 0.164 0.000 1.039 274 R CA -0.003 56.218 56.100 0.201 0.000 1.065 274 R CB 0.109 30.510 30.300 0.168 0.000 0.964 274 R HN 0.130 nan 8.270 nan 0.000 0.428 275 I N 3.007 123.674 120.570 0.163 0.000 2.813 275 I HA -0.063 4.130 4.170 0.038 0.000 0.287 275 I C 0.329 176.526 176.117 0.133 0.000 1.196 275 I CA 0.451 61.835 61.300 0.139 0.000 1.421 275 I CB 0.793 38.870 38.000 0.127 0.000 1.365 275 I HN 0.819 nan 8.210 nan 0.000 0.591 276 S N 5.555 121.331 115.700 0.127 0.000 2.669 276 S HA 0.472 4.965 4.470 0.038 0.000 0.270 276 S C 0.948 175.631 174.600 0.137 0.000 1.225 276 S CA -0.201 58.080 58.200 0.134 0.000 0.991 276 S CB 1.644 64.910 63.200 0.111 0.000 0.987 276 S HN 0.803 nan 8.310 nan 0.000 0.552 277 A N 1.253 124.164 122.820 0.152 0.000 1.902 277 A HA -0.046 4.297 4.320 0.038 0.000 0.217 277 A C 2.192 179.806 177.584 0.048 0.000 1.181 277 A CA 1.473 53.562 52.037 0.086 0.000 0.623 277 A CB -0.870 18.155 19.000 0.042 0.000 0.818 277 A HN 0.893 nan 8.150 nan 0.000 0.443 278 K N -0.550 119.884 120.400 0.056 0.000 2.057 278 K HA -0.079 4.264 4.320 0.038 0.000 0.207 278 K C 2.265 178.910 176.600 0.076 0.000 1.049 278 K CA 1.141 57.453 56.287 0.041 0.000 0.931 278 K CB -0.269 32.255 32.500 0.040 0.000 0.714 278 K HN 0.447 nan 8.250 nan 0.000 0.440 279 A N 1.005 123.885 122.820 0.101 0.000 1.929 279 A HA -0.046 4.297 4.320 0.038 0.000 0.216 279 A C 2.258 179.956 177.584 0.190 0.000 1.176 279 A CA 1.599 53.713 52.037 0.129 0.000 0.628 279 A CB -0.493 18.580 19.000 0.121 0.000 0.816 279 A HN 0.346 nan 8.150 nan 0.000 0.444 280 A N -0.125 122.810 122.820 0.193 0.000 1.972 280 A HA -0.024 4.319 4.320 0.038 0.000 0.219 280 A C 2.057 179.886 177.584 0.407 0.000 1.169 280 A CA 1.365 53.573 52.037 0.286 0.000 0.635 280 A CB -0.572 18.558 19.000 0.215 0.000 0.810 280 A HN 0.472 nan 8.150 nan 0.000 0.446 281 L N -1.100 120.248 121.223 0.209 0.000 2.265 281 L HA -0.142 4.221 4.340 0.038 0.000 0.215 281 L C 2.608 179.695 176.870 0.361 0.000 1.117 281 L CA 0.866 55.801 54.840 0.159 0.000 0.782 281 L CB -0.272 41.757 42.059 -0.049 0.000 0.914 281 L HN 0.437 nan 8.230 nan 0.000 0.441 282 A N -2.031 120.971 122.820 0.304 0.000 2.275 282 A HA -0.022 4.321 4.320 0.038 0.000 0.212 282 A C 0.638 178.392 177.584 0.283 0.000 1.201 282 A CA -0.204 51.987 52.037 0.257 0.000 0.843 282 A CB -0.674 18.420 19.000 0.158 0.000 0.873 282 A HN 0.389 nan 8.150 nan 0.000 0.492 283 H N 0.340 119.600 119.070 0.317 0.000 2.815 283 H HA 0.195 4.775 4.556 0.040 0.000 0.350 283 H C -1.660 173.780 175.328 0.186 0.000 1.080 283 H CA -0.784 55.400 56.048 0.227 0.000 1.433 283 H CB 0.934 30.825 29.762 0.214 0.000 1.432 283 H HN -0.010 nan 8.280 nan 0.000 0.592 284 P HA -0.210 nan 4.420 nan 0.000 0.217 284 P C 1.124 178.509 177.300 0.142 0.000 1.148 284 P CA 1.045 64.138 63.100 -0.012 0.000 0.828 284 P CB -0.066 31.553 31.700 -0.136 0.000 0.783 285 F N -0.659 119.379 119.950 0.148 0.000 2.192 285 F HA -0.164 4.384 4.527 0.036 0.000 0.301 285 F C 1.342 176.928 175.800 -0.356 0.000 1.079 285 F CA 1.388 59.282 58.000 -0.176 0.000 1.303 285 F CB -0.624 38.101 39.000 -0.458 0.000 1.024 285 F HN -0.159 nan 8.300 nan 0.000 0.494 286 F N -0.188 119.798 119.950 0.061 0.000 2.660 286 F HA 0.146 4.695 4.527 0.036 0.000 0.302 286 F C 2.172 177.837 175.800 -0.225 0.000 1.103 286 F CA 0.040 57.922 58.000 -0.198 0.000 1.340 286 F CB -1.135 37.800 39.000 -0.108 0.000 1.048 286 F HN 0.059 nan 8.300 nan 0.000 0.551 287 Q N 1.231 121.024 119.800 -0.011 0.000 2.096 287 Q HA -0.219 4.144 4.340 0.038 0.000 0.204 287 Q C 0.826 176.774 176.000 -0.087 0.000 0.982 287 Q CA 2.041 57.825 55.803 -0.031 0.000 0.850 287 Q CB -0.082 28.642 28.738 -0.024 0.000 0.901 287 Q HN 0.455 nan 8.270 nan 0.000 0.422 288 D N -0.198 120.122 120.400 -0.133 0.000 2.525 288 D HA 0.043 4.706 4.640 0.038 0.000 0.229 288 D C 0.109 176.299 176.300 -0.184 0.000 1.202 288 D CA -0.282 53.634 54.000 -0.140 0.000 0.828 288 D CB -0.062 40.664 40.800 -0.123 0.000 1.008 288 D HN 0.029 nan 8.370 nan 0.000 0.493 289 V N 1.357 121.129 119.914 -0.236 0.000 2.740 289 V HA 0.365 4.508 4.120 0.038 0.000 0.303 289 V C 0.400 176.363 176.094 -0.218 0.000 1.054 289 V CA 0.761 62.894 62.300 -0.278 0.000 1.106 289 V CB 0.908 32.425 31.823 -0.509 0.000 0.957 289 V HN 0.622 nan 8.190 nan 0.000 0.486 290 T N 3.188 117.648 114.554 -0.158 0.000 2.716 290 T HA 0.486 4.859 4.350 0.038 0.000 0.286 290 T C -0.627 174.031 174.700 -0.071 0.000 1.052 290 T CA -0.863 61.176 62.100 -0.102 0.000 1.024 290 T CB 1.654 70.473 68.868 -0.081 0.000 1.349 290 T HN 0.645 nan 8.240 nan 0.000 0.525 291 K N 1.873 122.247 120.400 -0.044 0.000 2.624 291 K HA 0.437 4.780 4.320 0.038 0.000 0.200 291 K C -2.644 173.936 176.600 -0.034 0.000 1.036 291 K CA -1.655 54.617 56.287 -0.024 0.000 1.029 291 K CB 0.432 32.934 32.500 0.004 0.000 1.317 291 K HN 0.417 nan 8.250 nan 0.000 0.555 292 P HA 0.045 nan 4.420 nan 0.000 0.274 292 P C -0.871 176.404 177.300 -0.041 0.000 1.256 292 P CA -0.706 62.365 63.100 -0.048 0.000 0.795 292 P CB 0.747 32.409 31.700 -0.064 0.000 1.038 293 V N -1.735 118.172 119.914 -0.011 0.000 2.483 293 V HA 0.637 4.780 4.120 0.038 0.000 0.295 293 V C -2.176 173.936 176.094 0.029 0.000 1.035 293 V CA -2.071 60.233 62.300 0.006 0.000 0.896 293 V CB 0.879 32.717 31.823 0.025 0.000 0.986 293 V HN 0.477 nan 8.190 nan 0.000 0.447 294 P HA 0.273 nan 4.420 nan 0.000 0.276 294 P C -1.212 176.188 177.300 0.167 0.000 1.252 294 P CA -0.152 62.999 63.100 0.084 0.000 0.802 294 P CB 0.722 32.329 31.700 -0.155 0.000 1.035 295 H N 1.065 120.256 119.070 0.202 0.000 2.741 295 H HA 0.439 5.017 4.556 0.036 0.000 0.282 295 H C -0.811 174.654 175.328 0.228 0.000 1.122 295 H CA -0.326 55.823 56.048 0.168 0.000 1.293 295 H CB -0.802 29.048 29.762 0.147 0.000 1.415 295 H HN 0.177 nan 8.280 nan 0.000 0.472 296 L N 4.493 125.615 121.223 -0.170 0.000 2.307 296 L HA 0.606 4.969 4.340 0.038 0.000 0.284 296 L C 0.545 177.282 176.870 -0.223 0.000 1.023 296 L CA -0.905 53.858 54.840 -0.128 0.000 0.810 296 L CB 1.322 43.352 42.059 -0.049 0.000 1.231 296 L HN 0.687 nan 8.230 nan 0.000 0.423 297 R N 4.975 125.391 120.500 -0.141 0.000 2.233 297 R HA 0.659 5.022 4.340 0.038 0.000 0.334 297 R C -0.772 175.521 176.300 -0.012 0.000 1.037 297 R CA -0.326 55.721 56.100 -0.088 0.000 0.920 297 R CB -0.040 30.232 30.300 -0.046 0.000 1.137 297 R HN 0.601 nan 8.270 nan 0.000 0.492 298 L N 0.000 121.218 121.223 -0.008 0.000 2.949 298 L HA 0.000 4.363 4.340 0.038 0.000 0.249 298 L CA 0.000 54.850 54.840 0.017 0.000 0.813 298 L CB 0.000 42.061 42.059 0.003 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502