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 3le6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXXPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTXXKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVP 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 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.346 32.600 -0.424 0.000 1.302 2 E N 0.118 120.274 120.200 -0.073 0.000 2.409 2 E HA -0.075 4.277 4.350 0.004 0.000 0.198 2 E C 0.621 177.148 176.600 -0.122 0.000 1.024 2 E CA 1.297 57.650 56.400 -0.078 0.000 0.861 2 E CB -0.671 28.985 29.700 -0.073 0.000 0.788 2 E HN 0.642 nan 8.360 nan 0.000 0.521 3 N N -0.527 118.051 118.700 -0.203 0.000 2.467 3 N HA 0.069 4.812 4.740 0.004 0.000 0.184 3 N C -0.669 174.460 175.510 -0.635 0.000 1.106 3 N CA 0.271 53.057 53.050 -0.440 0.000 0.892 3 N CB 0.071 38.189 38.487 -0.616 0.000 0.969 3 N HN 0.019 nan 8.380 nan 0.000 0.454 4 F N 0.284 120.176 119.950 -0.096 0.000 2.495 4 F HA 0.347 4.876 4.527 0.004 0.000 0.327 4 F C 0.073 175.821 175.800 -0.086 0.000 1.103 4 F CA -1.152 56.795 58.000 -0.087 0.000 0.949 4 F CB 1.662 40.603 39.000 -0.099 0.000 1.142 4 F HN -0.236 nan 8.300 nan 0.000 0.457 5 Q N 3.774 123.638 119.800 0.108 0.000 2.368 5 Q HA 0.284 4.626 4.340 0.004 0.000 0.256 5 Q C -0.934 175.096 176.000 0.050 0.000 0.980 5 Q CA -0.489 55.340 55.803 0.044 0.000 0.887 5 Q CB 0.785 29.531 28.738 0.014 0.000 1.221 5 Q HN 0.461 nan 8.270 nan 0.000 0.458 6 K N 3.037 123.439 120.400 0.004 0.000 2.436 6 K HA 0.030 4.352 4.320 0.004 0.000 0.282 6 K C 0.352 176.988 176.600 0.060 0.000 1.044 6 K CA -0.122 56.164 56.287 -0.002 0.000 1.028 6 K CB 0.851 33.245 32.500 -0.177 0.000 0.919 6 K HN 0.499 nan 8.250 nan 0.000 0.474 7 V N 2.722 122.690 119.914 0.090 0.000 2.426 7 V HA -0.115 4.007 4.120 0.004 0.000 0.242 7 V C 0.468 176.632 176.094 0.117 0.000 1.036 7 V CA 1.253 63.593 62.300 0.068 0.000 1.044 7 V CB -0.415 31.410 31.823 0.004 0.000 0.688 7 V HN 0.980 nan 8.190 nan 0.000 0.462 8 E N -0.936 119.377 120.200 0.188 0.000 2.392 8 E HA 0.292 4.644 4.350 0.004 0.000 0.281 8 E C -0.970 175.689 176.600 0.098 0.000 1.088 8 E CA -0.885 55.619 56.400 0.174 0.000 0.850 8 E CB 1.264 31.012 29.700 0.081 0.000 1.267 8 E HN 0.068 nan 8.360 nan 0.000 0.438 9 K N 2.294 122.582 120.400 -0.187 0.000 2.339 9 K HA 0.237 4.559 4.320 0.004 0.000 0.286 9 K C 0.607 177.074 176.600 -0.221 0.000 1.050 9 K CA -0.159 55.761 56.287 -0.612 0.000 0.956 9 K CB 0.411 32.525 32.500 -0.644 0.000 0.990 9 K HN 0.672 nan 8.250 nan 0.000 0.475 10 I N 0.331 120.805 120.570 -0.161 0.000 4.154 10 I HA 0.420 4.592 4.170 0.004 0.000 0.334 10 I C 0.500 176.591 176.117 -0.042 0.000 1.371 10 I CA -0.486 60.795 61.300 -0.032 0.000 1.110 10 I CB 0.772 38.816 38.000 0.074 0.000 1.085 10 I HN 0.696 nan 8.210 nan 0.000 0.398 11 G N 1.224 109.976 108.800 -0.079 0.000 2.315 11 G HA2 0.283 4.246 3.960 0.004 0.000 0.294 11 G HA3 0.283 4.246 3.960 0.004 0.000 0.294 11 G C -1.980 172.913 174.900 -0.013 0.000 1.300 11 G CA -0.744 44.330 45.100 -0.043 0.000 0.843 11 G HN 0.201 nan 8.290 nan 0.000 0.527 12 E N -0.177 120.040 120.200 0.028 0.000 2.216 12 E HA 0.527 4.879 4.350 0.004 0.000 0.260 12 E C 0.483 177.154 176.600 0.118 0.000 0.880 12 E CA -0.656 55.832 56.400 0.146 0.000 0.765 12 E CB 2.135 31.907 29.700 0.120 0.000 1.174 12 E HN 0.753 nan 8.360 nan 0.000 0.417 13 G N 1.180 110.049 108.800 0.115 0.000 2.553 13 G HA2 0.038 4.000 3.960 0.004 0.000 0.278 13 G HA3 0.038 4.000 3.960 0.004 0.000 0.278 13 G C 0.783 175.692 174.900 0.016 0.000 1.349 13 G CA -0.223 44.889 45.100 0.021 0.000 1.037 13 G HN 0.406 nan 8.290 nan 0.000 0.508 14 T N -0.808 113.624 114.554 -0.203 0.000 2.857 14 T HA -0.066 4.287 4.350 0.004 0.000 0.266 14 T C 1.755 176.248 174.700 -0.344 0.000 1.048 14 T CA 1.590 63.457 62.100 -0.389 0.000 1.139 14 T CB -0.253 68.127 68.868 -0.813 0.000 0.874 14 T HN 0.484 nan 8.240 nan 0.000 0.455 15 Y N 0.535 120.801 120.300 -0.057 0.000 2.524 15 Y HA 0.497 5.050 4.550 0.004 0.000 0.270 15 Y C 1.486 177.093 175.900 -0.488 0.000 1.094 15 Y CA -0.364 57.592 58.100 -0.241 0.000 1.276 15 Y CB 0.779 39.005 38.460 -0.390 0.000 1.130 15 Y HN 0.291 nan 8.280 nan 0.000 0.536 16 G N -0.590 107.899 108.800 -0.518 0.000 2.506 16 G HA2 0.348 4.310 3.960 0.004 0.000 0.292 16 G HA3 0.348 4.310 3.960 0.004 0.000 0.292 16 G C -1.963 172.539 174.900 -0.663 0.000 1.425 16 G CA -0.773 43.719 45.100 -1.013 0.000 0.788 16 G HN -0.149 nan 8.290 nan 0.000 0.490 17 V N -0.395 119.232 119.914 -0.478 0.000 2.775 17 V HA 0.587 4.709 4.120 0.004 0.000 0.299 17 V C -0.096 176.021 176.094 0.037 0.000 1.062 17 V CA -0.155 62.123 62.300 -0.037 0.000 1.063 17 V CB 1.316 33.209 31.823 0.116 0.000 0.994 17 V HN 0.672 nan 8.190 nan 0.000 0.483 18 V N 7.072 127.002 119.914 0.027 0.000 2.448 18 V HA 0.475 4.598 4.120 0.004 0.000 0.295 18 V C -0.954 175.148 176.094 0.014 0.000 1.025 18 V CA -0.604 61.745 62.300 0.082 0.000 0.859 18 V CB 1.420 33.282 31.823 0.064 0.000 0.988 18 V HN 0.824 nan 8.190 nan 0.000 0.431 19 Y N 2.440 122.784 120.300 0.074 0.000 2.446 19 Y HA 0.467 5.019 4.550 0.003 0.000 0.338 19 Y C 0.424 176.371 175.900 0.078 0.000 1.055 19 Y CA -0.724 57.416 58.100 0.067 0.000 1.101 19 Y CB 1.766 40.252 38.460 0.043 0.000 1.221 19 Y HN 0.504 nan 8.280 nan 0.000 0.460 20 K N 2.118 122.645 120.400 0.211 0.000 2.298 20 K HA 0.701 5.023 4.320 0.004 0.000 0.280 20 K C -1.080 175.559 176.600 0.065 0.000 1.032 20 K CA -0.080 56.254 56.287 0.078 0.000 0.958 20 K CB 0.323 32.794 32.500 -0.048 0.000 0.978 20 K HN 0.791 nan 8.250 nan 0.000 0.472 21 A N 4.394 127.210 122.820 -0.006 0.000 2.587 21 A HA 0.561 4.883 4.320 0.004 0.000 0.293 21 A C -1.337 176.278 177.584 0.052 0.000 1.087 21 A CA -0.960 51.101 52.037 0.040 0.000 0.692 21 A CB 1.378 20.403 19.000 0.042 0.000 1.291 21 A HN 0.800 nan 8.150 nan 0.000 0.407 22 R N 1.398 121.958 120.500 0.099 0.000 2.514 22 R HA 0.332 4.674 4.340 0.004 0.000 0.301 22 R C -0.653 175.735 176.300 0.147 0.000 0.962 22 R CA -0.965 55.190 56.100 0.092 0.000 0.882 22 R CB 1.491 31.802 30.300 0.018 0.000 1.143 22 R HN 0.757 nan 8.270 nan 0.000 0.452 23 N N 2.504 121.265 118.700 0.103 0.000 2.452 23 N HA -0.042 4.700 4.740 0.004 0.000 0.266 23 N C 0.305 175.724 175.510 -0.151 0.000 1.209 23 N CA 0.503 53.462 53.050 -0.152 0.000 0.929 23 N CB 0.909 39.323 38.487 -0.123 0.000 1.063 23 N HN 0.512 nan 8.380 nan 0.000 0.472 24 K N 3.166 123.436 120.400 -0.218 0.000 2.211 24 K HA -0.030 4.292 4.320 0.004 0.000 0.203 24 K C 1.469 177.996 176.600 -0.122 0.000 1.050 24 K CA 0.989 57.193 56.287 -0.138 0.000 0.945 24 K CB 0.213 32.628 32.500 -0.141 0.000 0.732 24 K HN 0.531 nan 8.250 nan 0.000 0.451 25 L N -0.044 121.085 121.223 -0.156 0.000 2.062 25 L HA -0.087 4.255 4.340 0.004 0.000 0.202 25 L C 2.584 179.405 176.870 -0.082 0.000 1.079 25 L CA 1.516 56.287 54.840 -0.114 0.000 0.755 25 L CB -0.894 41.087 42.059 -0.131 0.000 0.913 25 L HN 0.232 nan 8.230 nan 0.000 0.445 26 T N -3.437 111.068 114.554 -0.083 0.000 3.081 26 T HA 0.202 4.555 4.350 0.004 0.000 0.255 26 T C 1.541 176.223 174.700 -0.030 0.000 1.113 26 T CA 0.530 62.602 62.100 -0.047 0.000 1.082 26 T CB 0.447 69.294 68.868 -0.035 0.000 0.939 26 T HN 0.531 nan 8.240 nan 0.000 0.506 27 G N 1.486 110.264 108.800 -0.037 0.000 2.184 27 G HA2 -0.321 3.641 3.960 0.004 0.000 0.264 27 G HA3 -0.321 3.641 3.960 0.004 0.000 0.264 27 G C -0.099 174.801 174.900 -0.000 0.000 0.975 27 G CA 0.356 45.444 45.100 -0.019 0.000 0.642 27 G HN 0.869 nan 8.290 nan 0.000 0.536 28 E N 0.456 120.663 120.200 0.012 0.000 2.465 28 E HA 0.300 4.653 4.350 0.004 0.000 0.260 28 E C 0.329 176.959 176.600 0.051 0.000 0.980 28 E CA -0.221 56.203 56.400 0.040 0.000 0.927 28 E CB 0.470 30.207 29.700 0.062 0.000 0.934 28 E HN 0.161 nan 8.360 nan 0.000 0.459 29 V N 6.172 126.097 119.914 0.017 0.000 2.432 29 V HA 0.272 4.394 4.120 0.004 0.000 0.275 29 V C 0.268 176.364 176.094 0.003 0.000 1.043 29 V CA -0.213 62.055 62.300 -0.054 0.000 0.925 29 V CB 0.885 32.597 31.823 -0.184 0.000 0.985 29 V HN 0.556 nan 8.190 nan 0.000 0.466 30 V N 2.419 122.342 119.914 0.015 0.000 3.160 30 V HA 1.026 5.148 4.120 0.004 0.000 0.310 30 V C -0.210 175.976 176.094 0.153 0.000 1.181 30 V CA -1.028 61.344 62.300 0.120 0.000 1.047 30 V CB 2.035 33.917 31.823 0.098 0.000 1.068 30 V HN 0.979 nan 8.190 nan 0.000 0.441 31 A N 1.944 124.925 122.820 0.269 0.000 2.292 31 A HA 0.850 5.172 4.320 0.004 0.000 0.319 31 A C -0.948 176.751 177.584 0.191 0.000 1.206 31 A CA -0.485 51.726 52.037 0.290 0.000 0.835 31 A CB 0.957 20.157 19.000 0.333 0.000 1.164 31 A HN 1.292 nan 8.150 nan 0.000 0.505 32 L N 2.422 123.729 121.223 0.139 0.000 2.316 32 L HA 0.443 4.785 4.340 0.004 0.000 0.280 32 L C -0.017 176.953 176.870 0.166 0.000 1.006 32 L CA -0.137 54.731 54.840 0.045 0.000 0.836 32 L CB 1.226 43.227 42.059 -0.097 0.000 1.221 32 L HN 0.698 nan 8.230 nan 0.000 0.418 33 K N 4.937 125.445 120.400 0.180 0.000 2.234 33 K HA 0.341 4.663 4.320 0.004 0.000 0.277 33 K C -0.796 175.841 176.600 0.062 0.000 1.038 33 K CA -0.597 55.791 56.287 0.168 0.000 0.888 33 K CB 0.814 33.488 32.500 0.290 0.000 1.091 33 K HN 0.555 nan 8.250 nan 0.000 0.467 34 K N 6.155 126.553 120.400 -0.003 0.000 2.293 34 K HA 0.314 4.636 4.320 0.004 0.000 0.267 34 K C -0.735 175.692 176.600 -0.288 0.000 1.010 34 K CA -0.531 55.648 56.287 -0.180 0.000 0.875 34 K CB 0.690 33.147 32.500 -0.071 0.000 1.106 34 K HN 0.557 nan 8.250 nan 0.000 0.450 46 S N 0.159 115.859 115.700 -0.000 0.000 2.453 46 S HA -0.135 4.337 4.470 0.004 0.000 0.231 46 S C 1.587 176.165 174.600 -0.037 0.000 1.005 46 S CA 1.901 60.093 58.200 -0.012 0.000 0.949 46 S CB -0.259 62.948 63.200 0.011 0.000 0.774 46 S HN 0.629 nan 8.310 nan 0.000 0.510 47 T N 1.214 115.745 114.554 -0.038 0.000 2.821 47 T HA 0.127 4.479 4.350 0.004 0.000 0.267 47 T C 1.887 176.529 174.700 -0.097 0.000 1.046 47 T CA 1.395 63.463 62.100 -0.053 0.000 1.139 47 T CB -0.784 68.059 68.868 -0.041 0.000 0.871 47 T HN 0.597 nan 8.240 nan 0.000 0.454 48 A N 0.779 123.527 122.820 -0.120 0.000 1.898 48 A HA 0.103 4.426 4.320 0.004 0.000 0.216 48 A C 2.143 179.601 177.584 -0.209 0.000 1.181 48 A CA 1.268 53.171 52.037 -0.224 0.000 0.620 48 A CB -0.685 18.199 19.000 -0.193 0.000 0.819 48 A HN 0.519 nan 8.150 nan 0.000 0.442 49 I N -0.240 120.242 120.570 -0.146 0.000 2.264 49 I HA -0.209 3.963 4.170 0.004 0.000 0.248 49 I C 2.503 178.564 176.117 -0.093 0.000 1.111 49 I CA 1.631 62.854 61.300 -0.129 0.000 1.382 49 I CB -0.443 37.486 38.000 -0.119 0.000 1.060 49 I HN 0.352 nan 8.210 nan 0.000 0.418 50 R N 0.348 120.801 120.500 -0.079 0.000 2.066 50 R HA -0.148 4.195 4.340 0.004 0.000 0.232 50 R C 2.213 178.470 176.300 -0.072 0.000 1.131 50 R CA 1.237 57.302 56.100 -0.059 0.000 0.955 50 R CB -0.088 30.184 30.300 -0.045 0.000 0.851 50 R HN 0.287 nan 8.270 nan 0.000 0.432 51 E N 0.671 120.810 120.200 -0.102 0.000 2.058 51 E HA -0.211 4.141 4.350 0.004 0.000 0.194 51 E C 2.030 178.565 176.600 -0.108 0.000 0.997 51 E CA 1.158 57.491 56.400 -0.111 0.000 0.801 51 E CB -0.117 29.486 29.700 -0.161 0.000 0.746 51 E HN 0.368 nan 8.360 nan 0.000 0.450 52 I N 1.030 121.517 120.570 -0.139 0.000 2.252 52 I HA -0.178 3.994 4.170 0.004 0.000 0.245 52 I C 2.348 178.431 176.117 -0.056 0.000 1.102 52 I CA 0.922 62.160 61.300 -0.103 0.000 1.385 52 I CB -1.335 36.599 38.000 -0.110 0.000 1.064 52 I HN -0.053 nan 8.210 nan 0.000 0.414 53 S N 1.112 116.779 115.700 -0.055 0.000 2.370 53 S HA -0.143 4.329 4.470 0.004 0.000 0.226 53 S C 1.977 176.560 174.600 -0.028 0.000 1.033 53 S CA 1.119 59.298 58.200 -0.035 0.000 1.011 53 S CB -0.297 62.886 63.200 -0.029 0.000 0.852 53 S HN 0.238 nan 8.310 nan 0.000 0.457 54 L N 1.332 122.535 121.223 -0.034 0.000 2.131 54 L HA 0.016 4.358 4.340 0.004 0.000 0.210 54 L C 1.973 178.824 176.870 -0.031 0.000 1.092 54 L CA 1.317 56.138 54.840 -0.032 0.000 0.759 54 L CB -0.892 41.146 42.059 -0.035 0.000 0.903 54 L HN 0.309 nan 8.230 nan 0.000 0.435 55 L N -0.901 120.310 121.223 -0.021 0.000 2.275 55 L HA -0.187 4.155 4.340 0.004 0.000 0.215 55 L C 2.419 179.299 176.870 0.017 0.000 1.119 55 L CA 0.761 55.602 54.840 0.003 0.000 0.790 55 L CB -0.508 41.571 42.059 0.033 0.000 0.919 55 L HN 0.278 nan 8.230 nan 0.000 0.443 56 K N 0.510 120.913 120.400 0.005 0.000 2.280 56 K HA -0.188 4.134 4.320 0.004 0.000 0.202 56 K C 1.544 178.150 176.600 0.009 0.000 1.047 56 K CA 1.157 57.450 56.287 0.009 0.000 0.942 56 K CB 0.247 32.744 32.500 -0.005 0.000 0.739 56 K HN 0.161 nan 8.250 nan 0.000 0.457 57 E N -0.210 119.988 120.200 -0.003 0.000 2.447 57 E HA 0.041 4.393 4.350 0.004 0.000 0.195 57 E C -0.671 175.933 176.600 0.006 0.000 1.028 57 E CA 0.080 56.479 56.400 -0.003 0.000 0.876 57 E CB 0.408 30.099 29.700 -0.015 0.000 0.885 57 E HN 0.039 nan 8.360 nan 0.000 0.500 58 L N 2.167 123.394 121.223 0.007 0.000 2.399 58 L HA 0.208 4.551 4.340 0.004 0.000 0.257 58 L C -0.693 176.292 176.870 0.193 0.000 1.236 58 L CA 0.181 55.074 54.840 0.087 0.000 1.144 58 L CB -0.803 41.238 42.059 -0.031 0.000 1.379 58 L HN -0.029 nan 8.230 nan 0.000 0.414 59 N N 1.144 119.894 118.700 0.082 0.000 2.473 59 N HA 0.451 5.193 4.740 0.004 0.000 0.291 59 N C -0.603 174.674 175.510 -0.388 0.000 1.083 59 N CA -0.528 52.473 53.050 -0.081 0.000 0.951 59 N CB 1.212 39.661 38.487 -0.063 0.000 1.164 59 N HN 0.352 nan 8.380 nan 0.000 0.480 60 H N 1.562 120.348 119.070 -0.474 0.000 3.079 60 H HA 0.171 4.729 4.556 0.003 0.000 0.356 60 H C -2.338 172.808 175.328 -0.304 0.000 1.221 60 H CA -1.573 54.111 56.048 -0.608 0.000 1.185 60 H CB 2.358 31.555 29.762 -0.941 0.000 1.882 60 H HN 0.387 nan 8.280 nan 0.000 0.543 61 P HA -0.056 nan 4.420 nan 0.000 0.222 61 P C 0.087 177.356 177.300 -0.052 0.000 1.147 61 P CA 1.120 64.064 63.100 -0.260 0.000 0.790 61 P CB 0.374 31.880 31.700 -0.324 0.000 0.780 62 N N -0.896 117.914 118.700 0.183 0.000 2.235 62 N HA 0.116 4.858 4.740 0.004 0.000 0.209 62 N C -0.153 175.396 175.510 0.066 0.000 1.122 62 N CA -0.065 53.054 53.050 0.115 0.000 0.845 62 N CB 0.222 38.770 38.487 0.102 0.000 1.004 62 N HN 0.057 nan 8.380 nan 0.000 0.499 63 I N 1.353 121.962 120.570 0.064 0.000 2.378 63 I HA 0.230 4.402 4.170 0.004 0.000 0.291 63 I C 0.241 176.380 176.117 0.037 0.000 0.992 63 I CA -1.029 60.293 61.300 0.036 0.000 1.154 63 I CB 1.491 39.490 38.000 -0.001 0.000 1.315 63 I HN -0.237 nan 8.210 nan 0.000 0.448 64 V N 6.546 126.484 119.914 0.040 0.000 2.509 64 V HA -0.056 4.066 4.120 0.004 0.000 0.297 64 V C 0.937 177.105 176.094 0.123 0.000 1.014 64 V CA -0.084 62.236 62.300 0.035 0.000 1.127 64 V CB 0.077 31.866 31.823 -0.057 0.000 0.925 64 V HN 0.667 nan 8.190 nan 0.000 0.480 65 K N 4.752 125.229 120.400 0.129 0.000 2.379 65 K HA 0.203 4.525 4.320 0.004 0.000 0.284 65 K C -0.436 176.315 176.600 0.251 0.000 1.044 65 K CA -0.710 55.663 56.287 0.142 0.000 0.974 65 K CB 0.559 33.109 32.500 0.083 0.000 0.962 65 K HN 0.521 nan 8.250 nan 0.000 0.474 66 L N 7.086 128.440 121.223 0.219 0.000 2.342 66 L HA 0.126 4.468 4.340 0.004 0.000 0.285 66 L C 0.399 177.271 176.870 0.003 0.000 1.095 66 L CA 0.368 55.273 54.840 0.108 0.000 0.843 66 L CB 0.350 42.459 42.059 0.084 0.000 1.201 66 L HN 0.834 nan 8.230 nan 0.000 0.445 67 L N 2.968 124.173 121.223 -0.030 0.000 2.095 67 L HA 0.194 4.536 4.340 0.004 0.000 0.204 67 L C 0.458 177.313 176.870 -0.024 0.000 1.080 67 L CA 0.683 55.521 54.840 -0.003 0.000 0.759 67 L CB -0.118 41.959 42.059 0.031 0.000 0.914 67 L HN 0.629 nan 8.230 nan 0.000 0.439 68 D N -1.862 118.488 120.400 -0.082 0.000 2.623 68 D HA 0.372 5.014 4.640 0.004 0.000 0.241 68 D C -1.521 174.721 176.300 -0.098 0.000 1.241 68 D CA -0.212 53.758 54.000 -0.051 0.000 0.788 68 D CB 3.499 44.311 40.800 0.019 0.000 1.413 68 D HN -0.377 nan 8.370 nan 0.000 0.429 69 V N 2.331 122.221 119.914 -0.041 0.000 2.487 69 V HA 0.560 4.683 4.120 0.004 0.000 0.298 69 V C -0.057 176.067 176.094 0.050 0.000 1.028 69 V CA -0.576 61.710 62.300 -0.023 0.000 0.860 69 V CB 1.715 33.522 31.823 -0.025 0.000 0.991 69 V HN 0.366 nan 8.190 nan 0.000 0.427 70 I N 4.245 124.881 120.570 0.109 0.000 2.466 70 I HA 0.461 4.633 4.170 0.004 0.000 0.289 70 I C -0.605 175.697 176.117 0.309 0.000 1.026 70 I CA -0.411 60.996 61.300 0.178 0.000 1.078 70 I CB 1.699 39.786 38.000 0.145 0.000 1.249 70 I HN 0.684 nan 8.210 nan 0.000 0.429 71 H N 5.213 124.359 119.070 0.126 0.000 2.800 71 H HA 0.566 5.124 4.556 0.003 0.000 0.322 71 H C -1.193 174.198 175.328 0.105 0.000 0.979 71 H CA -0.107 56.005 56.048 0.108 0.000 1.277 71 H CB 1.736 31.531 29.762 0.056 0.000 1.484 71 H HN 0.688 nan 8.280 nan 0.000 0.512 76 L N 2.814 123.886 121.223 -0.252 0.000 2.349 76 L HA 0.519 4.861 4.340 0.004 0.000 0.278 76 L C -1.819 174.835 176.870 -0.361 0.000 0.996 76 L CA -0.210 54.537 54.840 -0.154 0.000 0.825 76 L CB 0.793 42.776 42.059 -0.127 0.000 1.243 76 L HN 0.502 nan 8.230 nan 0.000 0.412 77 Y N 5.294 125.589 120.300 -0.009 0.000 2.352 77 Y HA 0.632 5.184 4.550 0.003 0.000 0.339 77 Y C -0.434 175.397 175.900 -0.116 0.000 0.992 77 Y CA -0.763 57.300 58.100 -0.063 0.000 1.100 77 Y CB 1.555 39.972 38.460 -0.072 0.000 1.192 77 Y HN 0.361 nan 8.280 nan 0.000 0.458 78 L N 4.312 125.507 121.223 -0.046 0.000 2.313 78 L HA 0.593 4.935 4.340 0.004 0.000 0.283 78 L C -0.936 175.672 176.870 -0.438 0.000 1.013 78 L CA -1.134 53.521 54.840 -0.309 0.000 0.816 78 L CB 1.540 43.344 42.059 -0.426 0.000 1.236 78 L HN 0.347 nan 8.230 nan 0.000 0.419 79 V N 3.583 123.218 119.914 -0.465 0.000 2.350 79 V HA 0.404 4.527 4.120 0.004 0.000 0.276 79 V C -0.345 175.531 176.094 -0.362 0.000 1.028 79 V CA -0.248 61.843 62.300 -0.349 0.000 0.860 79 V CB 0.889 32.572 31.823 -0.234 0.000 0.990 79 V HN 0.367 nan 8.190 nan 0.000 0.453 80 F N 1.647 121.605 119.950 0.013 0.000 2.507 80 F HA 0.431 4.959 4.527 0.003 0.000 0.327 80 F C 0.663 176.501 175.800 0.063 0.000 1.068 80 F CA -1.119 56.906 58.000 0.041 0.000 0.965 80 F CB 1.263 40.289 39.000 0.044 0.000 1.192 80 F HN 0.536 nan 8.300 nan 0.000 0.476 81 E N 1.962 122.330 120.200 0.280 0.000 2.568 81 E HA -0.089 4.263 4.350 0.004 0.000 0.262 81 E C -1.380 175.339 176.600 0.198 0.000 0.961 81 E CA 0.052 56.568 56.400 0.194 0.000 0.945 81 E CB 0.420 30.197 29.700 0.128 0.000 0.924 81 E HN 0.488 nan 8.360 nan 0.000 0.467 82 F N 5.106 125.075 119.950 0.031 0.000 2.420 82 F HA 0.430 4.958 4.527 0.002 0.000 0.342 82 F C -1.354 174.403 175.800 -0.071 0.000 1.113 82 F CA -0.732 57.251 58.000 -0.028 0.000 1.059 82 F CB 0.605 39.568 39.000 -0.063 0.000 1.128 82 F HN 0.352 nan 8.300 nan 0.000 0.475 83 L N 5.599 126.274 121.223 -0.914 0.000 2.354 83 L HA 0.369 4.712 4.340 0.004 0.000 0.264 83 L C 0.344 176.532 176.870 -1.137 0.000 1.008 83 L CA -0.494 53.906 54.840 -0.734 0.000 0.819 83 L CB 1.892 43.753 42.059 -0.331 0.000 1.339 83 L HN 0.644 nan 8.230 nan 0.000 0.420 84 H N -0.885 117.877 119.070 -0.513 0.000 2.436 84 H HA 0.137 4.695 4.556 0.003 0.000 0.294 84 H C 0.090 175.309 175.328 -0.182 0.000 1.048 84 H CA 0.858 56.744 56.048 -0.270 0.000 1.353 84 H CB 0.410 30.180 29.762 0.014 0.000 1.414 84 H HN 0.504 nan 8.280 nan 0.000 0.536 85 Q N 0.953 120.712 119.800 -0.069 0.000 2.389 85 Q HA 0.164 4.507 4.340 0.004 0.000 0.277 85 Q C -1.464 174.479 176.000 -0.096 0.000 1.082 85 Q CA -1.065 54.712 55.803 -0.044 0.000 0.810 85 Q CB 1.916 30.660 28.738 0.010 0.000 1.374 85 Q HN 0.317 nan 8.270 nan 0.000 0.422 86 D N 2.394 122.759 120.400 -0.058 0.000 2.326 86 D HA 0.078 4.720 4.640 0.004 0.000 0.251 86 D C 0.539 176.829 176.300 -0.016 0.000 1.023 86 D CA -0.513 53.445 54.000 -0.071 0.000 0.966 86 D CB 1.467 42.227 40.800 -0.065 0.000 1.156 86 D HN 0.570 nan 8.370 nan 0.000 0.494 87 L N 1.150 122.350 121.223 -0.038 0.000 2.156 87 L HA -0.048 4.295 4.340 0.004 0.000 0.208 87 L C 2.450 179.392 176.870 0.119 0.000 1.095 87 L CA 1.612 56.479 54.840 0.045 0.000 0.770 87 L CB -0.740 41.299 42.059 -0.033 0.000 0.914 87 L HN 0.608 nan 8.230 nan 0.000 0.439 88 K N -0.160 120.269 120.400 0.049 0.000 2.032 88 K HA -0.276 4.047 4.320 0.004 0.000 0.209 88 K C 2.314 178.960 176.600 0.077 0.000 1.048 88 K CA 1.927 58.247 56.287 0.056 0.000 0.927 88 K CB -0.206 32.303 32.500 0.016 0.000 0.712 88 K HN 0.302 nan 8.250 nan 0.000 0.441 89 K N -0.409 120.039 120.400 0.080 0.000 2.097 89 K HA -0.170 4.153 4.320 0.004 0.000 0.206 89 K C 2.028 178.707 176.600 0.133 0.000 1.049 89 K CA 1.371 57.710 56.287 0.087 0.000 0.933 89 K CB -0.236 32.312 32.500 0.079 0.000 0.717 89 K HN 0.180 nan 8.250 nan 0.000 0.442 90 F N 1.421 121.387 119.950 0.026 0.000 2.146 90 F HA -0.114 4.415 4.527 0.003 0.000 0.298 90 F C 1.950 177.786 175.800 0.059 0.000 1.096 90 F CA 1.460 59.489 58.000 0.048 0.000 1.275 90 F CB -0.123 38.917 39.000 0.067 0.000 1.008 90 F HN -0.012 nan 8.300 nan 0.000 0.480 91 M N -0.041 119.586 119.600 0.045 0.000 2.117 91 M HA -0.220 4.262 4.480 0.004 0.000 0.262 91 M C 1.782 178.037 176.300 -0.074 0.000 1.065 91 M CA 1.858 57.135 55.300 -0.040 0.000 1.114 91 M CB -0.545 32.098 32.600 0.072 0.000 1.361 91 M HN 0.010 nan 8.290 nan 0.000 0.408 92 D N 0.599 120.986 120.400 -0.021 0.000 2.097 92 D HA -0.110 4.533 4.640 0.004 0.000 0.195 92 D C 1.963 178.228 176.300 -0.058 0.000 0.989 92 D CA 1.735 55.723 54.000 -0.020 0.000 0.827 92 D CB -0.339 40.468 40.800 0.011 0.000 0.966 92 D HN 0.350 nan 8.370 nan 0.000 0.456 93 A N 0.134 122.909 122.820 -0.077 0.000 2.125 93 A HA -0.080 4.242 4.320 0.004 0.000 0.219 93 A C 2.117 179.599 177.584 -0.169 0.000 1.156 93 A CA 1.303 53.285 52.037 -0.092 0.000 0.671 93 A CB -0.119 18.851 19.000 -0.050 0.000 0.794 93 A HN 0.136 nan 8.150 nan 0.000 0.459 94 S N -0.945 114.595 115.700 -0.267 0.000 2.540 94 S HA 0.373 4.846 4.470 0.004 0.000 0.218 94 S C 1.828 176.334 174.600 -0.156 0.000 0.977 94 S CA 0.324 58.353 58.200 -0.285 0.000 0.918 94 S CB 0.265 63.163 63.200 -0.503 0.000 0.806 94 S HN 0.722 nan 8.310 nan 0.000 0.496 95 A N 1.691 124.445 122.820 -0.109 0.000 1.978 95 A HA 0.005 4.327 4.320 0.004 0.000 0.220 95 A C 1.875 179.425 177.584 -0.057 0.000 1.170 95 A CA 1.107 53.103 52.037 -0.068 0.000 0.636 95 A CB -0.507 18.466 19.000 -0.045 0.000 0.810 95 A HN 0.492 nan 8.150 nan 0.000 0.448 96 L N -1.370 119.819 121.223 -0.056 0.000 2.209 96 L HA -0.047 4.296 4.340 0.004 0.000 0.207 96 L C 2.266 179.111 176.870 -0.042 0.000 1.094 96 L CA 1.562 56.376 54.840 -0.042 0.000 0.790 96 L CB -0.331 41.707 42.059 -0.035 0.000 0.932 96 L HN 0.358 nan 8.230 nan 0.000 0.447 97 T N -1.296 113.227 114.554 -0.051 0.000 3.023 97 T HA 0.299 4.651 4.350 0.004 0.000 0.249 97 T C 0.761 175.434 174.700 -0.045 0.000 1.050 97 T CA 0.573 62.646 62.100 -0.044 0.000 1.088 97 T CB 0.569 69.411 68.868 -0.043 0.000 0.946 97 T HN 0.443 nan 8.240 nan 0.000 0.480 98 G N 1.816 110.579 108.800 -0.062 0.000 2.767 98 G HA2 -0.141 3.821 3.960 0.004 0.000 0.686 98 G HA3 -0.141 3.821 3.960 0.004 0.000 0.686 98 G C -0.538 174.331 174.900 -0.052 0.000 1.213 98 G CA -1.036 44.033 45.100 -0.052 0.000 0.803 98 G HN 0.466 nan 8.290 nan 0.000 0.603 99 I N 3.352 123.899 120.570 -0.039 0.000 2.598 99 I HA 0.144 4.316 4.170 0.004 0.000 0.284 99 I C -1.374 174.763 176.117 0.034 0.000 1.140 99 I CA -1.363 59.942 61.300 0.008 0.000 1.420 99 I CB 0.684 38.746 38.000 0.103 0.000 1.387 99 I HN 0.266 nan 8.210 nan 0.000 0.553 100 P HA -0.086 nan 4.420 nan 0.000 0.265 100 P C 0.564 177.881 177.300 0.028 0.000 1.187 100 P CA -0.237 62.874 63.100 0.018 0.000 0.766 100 P CB 0.588 32.292 31.700 0.007 0.000 0.820 101 L N 6.744 127.988 121.223 0.036 0.000 2.043 101 L HA -0.112 4.230 4.340 0.004 0.000 0.212 101 L C -0.948 175.934 176.870 0.020 0.000 1.075 101 L CA 2.556 57.434 54.840 0.064 0.000 0.752 101 L CB -2.033 40.064 42.059 0.064 0.000 0.891 101 L HN 0.400 nan 8.230 nan 0.000 0.432 102 P HA -0.155 nan 4.420 nan 0.000 0.218 102 P C 1.852 179.099 177.300 -0.088 0.000 1.149 102 P CA 1.080 64.138 63.100 -0.069 0.000 0.817 102 P CB -0.037 31.623 31.700 -0.066 0.000 0.785 103 L N -0.984 120.175 121.223 -0.106 0.000 2.095 103 L HA -0.007 4.335 4.340 0.004 0.000 0.204 103 L C 2.148 178.857 176.870 -0.269 0.000 1.080 103 L CA 1.429 56.111 54.840 -0.264 0.000 0.759 103 L CB -1.118 40.784 42.059 -0.262 0.000 0.914 103 L HN -0.150 nan 8.230 nan 0.000 0.439 104 I N -0.233 120.320 120.570 -0.028 0.000 2.151 104 I HA -0.377 3.795 4.170 0.004 0.000 0.243 104 I C 2.552 178.783 176.117 0.190 0.000 1.080 104 I CA 1.812 63.204 61.300 0.153 0.000 1.339 104 I CB -0.433 37.721 38.000 0.257 0.000 1.039 104 I HN 0.306 nan 8.210 nan 0.000 0.409 105 K N 0.525 121.007 120.400 0.137 0.000 2.063 105 K HA -0.231 4.092 4.320 0.004 0.000 0.208 105 K C 2.364 179.091 176.600 0.212 0.000 1.048 105 K CA 1.918 58.287 56.287 0.137 0.000 0.928 105 K CB -0.141 32.261 32.500 -0.164 0.000 0.713 105 K HN 0.152 nan 8.250 nan 0.000 0.442 106 S N -0.633 115.114 115.700 0.078 0.000 2.368 106 S HA -0.142 4.330 4.470 0.004 0.000 0.225 106 S C 1.881 176.640 174.600 0.266 0.000 1.030 106 S CA 0.898 59.167 58.200 0.116 0.000 0.999 106 S CB -0.352 62.838 63.200 -0.016 0.000 0.844 106 S HN 0.391 nan 8.310 nan 0.000 0.459 107 Y N 1.166 121.539 120.300 0.122 0.000 2.200 107 Y HA 0.027 4.579 4.550 0.004 0.000 0.290 107 Y C 2.286 178.237 175.900 0.086 0.000 1.137 107 Y CA 0.540 58.692 58.100 0.087 0.000 1.163 107 Y CB -1.260 37.251 38.460 0.086 0.000 0.988 107 Y HN 0.305 nan 8.280 nan 0.000 0.518 108 L N -0.844 120.557 121.223 0.296 0.000 2.046 108 L HA -0.211 4.131 4.340 0.004 0.000 0.208 108 L C 2.228 179.180 176.870 0.136 0.000 1.077 108 L CA 1.523 56.476 54.840 0.187 0.000 0.747 108 L CB -1.150 40.983 42.059 0.123 0.000 0.896 108 L HN 0.120 nan 8.230 nan 0.000 0.432 109 F N 0.260 120.174 119.950 -0.059 0.000 2.102 109 F HA -0.240 4.289 4.527 0.003 0.000 0.298 109 F C 2.480 178.145 175.800 -0.225 0.000 1.105 109 F CA 2.015 59.746 58.000 -0.448 0.000 1.239 109 F CB -0.378 38.378 39.000 -0.406 0.000 0.991 109 F HN 0.242 nan 8.300 nan 0.000 0.474 110 Q N -0.067 119.712 119.800 -0.034 0.000 2.119 110 Q HA -0.150 4.193 4.340 0.004 0.000 0.201 110 Q C 2.355 178.287 176.000 -0.113 0.000 0.972 110 Q CA 1.680 57.428 55.803 -0.092 0.000 0.847 110 Q CB -0.292 28.477 28.738 0.051 0.000 0.903 110 Q HN 0.451 nan 8.270 nan 0.000 0.433 111 L N 0.311 121.498 121.223 -0.059 0.000 2.083 111 L HA -0.193 4.149 4.340 0.004 0.000 0.209 111 L C 2.244 179.054 176.870 -0.101 0.000 1.083 111 L CA 0.876 55.681 54.840 -0.059 0.000 0.752 111 L CB -0.359 41.689 42.059 -0.018 0.000 0.899 111 L HN 0.252 nan 8.230 nan 0.000 0.433 112 L N -0.810 120.327 121.223 -0.143 0.000 2.083 112 L HA -0.223 4.119 4.340 0.004 0.000 0.209 112 L C 2.673 179.399 176.870 -0.240 0.000 1.083 112 L CA 1.182 55.922 54.840 -0.166 0.000 0.752 112 L CB -0.422 41.526 42.059 -0.185 0.000 0.899 112 L HN 0.336 nan 8.230 nan 0.000 0.433 113 Q N -0.430 119.172 119.800 -0.330 0.000 2.124 113 Q HA -0.142 4.201 4.340 0.004 0.000 0.202 113 Q C 2.319 178.084 176.000 -0.392 0.000 0.977 113 Q CA 1.404 57.020 55.803 -0.313 0.000 0.850 113 Q CB -0.358 28.213 28.738 -0.277 0.000 0.901 113 Q HN 0.609 nan 8.270 nan 0.000 0.429 114 G N 0.923 109.510 108.800 -0.356 0.000 2.404 114 G HA2 -0.212 3.750 3.960 0.004 0.000 0.215 114 G HA3 -0.212 3.750 3.960 0.004 0.000 0.215 114 G C 1.407 176.102 174.900 -0.341 0.000 1.174 114 G CA 0.417 45.260 45.100 -0.428 0.000 0.780 114 G HN 0.158 nan 8.290 nan 0.000 0.537 115 L N 0.691 121.770 121.223 -0.241 0.000 2.012 115 L HA -0.132 4.210 4.340 0.004 0.000 0.210 115 L C 3.451 180.027 176.870 -0.489 0.000 1.073 115 L CA 1.212 55.817 54.840 -0.392 0.000 0.748 115 L CB -0.555 41.334 42.059 -0.282 0.000 0.891 115 L HN 0.337 nan 8.230 nan 0.000 0.431 116 A N -0.143 122.523 122.820 -0.257 0.000 1.908 116 A HA -0.282 4.040 4.320 0.004 0.000 0.218 116 A C 2.156 179.677 177.584 -0.104 0.000 1.181 116 A CA 1.707 53.667 52.037 -0.128 0.000 0.627 116 A CB -0.808 18.137 19.000 -0.092 0.000 0.818 116 A HN 0.419 nan 8.150 nan 0.000 0.445 117 F N 0.439 120.209 119.950 -0.301 0.000 2.075 117 F HA -0.218 4.311 4.527 0.003 0.000 0.297 117 F C 2.466 178.203 175.800 -0.105 0.000 1.113 117 F CA 1.833 59.705 58.000 -0.214 0.000 1.218 117 F CB -0.718 38.058 39.000 -0.374 0.000 0.984 117 F HN 0.290 nan 8.300 nan 0.000 0.472 118 C N 0.197 119.319 119.300 -0.297 0.000 2.446 118 C HA -0.166 4.296 4.460 0.004 0.000 0.277 118 C C 2.650 177.604 174.990 -0.061 0.000 1.275 118 C CA 1.415 60.224 59.018 -0.347 0.000 1.727 118 C CB -1.844 25.443 27.740 -0.754 0.000 2.010 118 C HN 0.560 nan 8.230 nan 0.000 0.486 119 H N 0.921 119.954 119.070 -0.062 0.000 2.421 119 H HA -0.128 4.430 4.556 0.003 0.000 0.298 119 H C 2.453 177.730 175.328 -0.085 0.000 1.087 119 H CA 1.416 57.463 56.048 -0.002 0.000 1.330 119 H CB -0.054 29.736 29.762 0.046 0.000 1.388 119 H HN 0.607 nan 8.280 nan 0.000 0.526 120 S N 0.298 115.954 115.700 -0.073 0.000 2.442 120 S HA -0.174 4.298 4.470 0.004 0.000 0.236 120 S C 1.263 175.641 174.600 -0.369 0.000 1.007 120 S CA 1.199 59.263 58.200 -0.226 0.000 0.965 120 S CB -0.316 62.690 63.200 -0.324 0.000 0.773 120 S HN 0.552 nan 8.310 nan 0.000 0.504 121 H N 0.789 119.723 119.070 -0.227 0.000 2.529 121 H HA 0.445 5.003 4.556 0.004 0.000 0.277 121 H C 0.360 175.638 175.328 -0.083 0.000 1.004 121 H CA -0.176 55.755 56.048 -0.196 0.000 1.167 121 H CB 0.161 29.730 29.762 -0.321 0.000 1.445 121 H HN 0.262 nan 8.280 nan 0.000 0.554 122 R N -0.432 120.098 120.500 0.049 0.000 3.656 122 R HA -0.122 4.221 4.340 0.004 0.000 0.297 122 R C -1.112 175.253 176.300 0.109 0.000 1.166 122 R CA 0.327 56.465 56.100 0.064 0.000 0.799 122 R CB -2.112 28.206 30.300 0.030 0.000 1.285 122 R HN 0.044 nan 8.270 nan 0.000 0.477 123 V N 2.196 122.214 119.914 0.172 0.000 2.398 123 V HA 0.408 4.530 4.120 0.004 0.000 0.286 123 V C 0.803 177.173 176.094 0.460 0.000 1.026 123 V CA -0.614 61.834 62.300 0.247 0.000 0.868 123 V CB 1.723 33.671 31.823 0.208 0.000 0.982 123 V HN 0.121 nan 8.190 nan 0.000 0.443 124 L N 3.574 125.017 121.223 0.366 0.000 2.360 124 L HA 0.483 4.825 4.340 0.004 0.000 0.271 124 L C 1.358 178.361 176.870 0.221 0.000 1.057 124 L CA -0.706 54.356 54.840 0.371 0.000 0.803 124 L CB 0.953 43.149 42.059 0.229 0.000 1.207 124 L HN 0.708 nan 8.230 nan 0.000 0.445 125 H N 2.326 121.235 119.070 -0.267 0.000 2.306 125 H HA 0.052 4.610 4.556 0.003 0.000 0.307 125 H C 1.193 176.384 175.328 -0.229 0.000 1.061 125 H CA 1.410 57.001 56.048 -0.762 0.000 1.359 125 H CB 0.593 29.611 29.762 -1.239 0.000 1.407 125 H HN 0.615 nan 8.280 nan 0.000 0.517 126 R N -0.527 120.067 120.500 0.157 0.000 3.415 126 R HA -0.163 4.180 4.340 0.004 0.000 0.433 126 R C -0.576 175.814 176.300 0.149 0.000 0.524 126 R CA 1.351 57.534 56.100 0.138 0.000 1.484 126 R CB -1.574 28.809 30.300 0.138 0.000 2.053 126 R HN 0.443 nan 8.270 nan 0.000 0.346 127 D N 0.590 121.173 120.400 0.305 0.000 2.952 127 D HA 0.237 4.879 4.640 0.004 0.000 0.373 127 D C -0.931 175.301 176.300 -0.113 0.000 1.360 127 D CA -0.314 53.768 54.000 0.136 0.000 0.788 127 D CB 0.210 41.105 40.800 0.159 0.000 1.192 127 D HN 0.005 nan 8.370 nan 0.000 0.462 128 L N 2.114 123.124 121.223 -0.355 0.000 2.513 128 L HA 0.226 4.569 4.340 0.004 0.000 0.272 128 L C 0.452 177.092 176.870 -0.383 0.000 1.187 128 L CA 0.970 55.491 54.840 -0.531 0.000 0.895 128 L CB 0.153 41.993 42.059 -0.365 0.000 1.147 128 L HN 0.201 nan 8.230 nan 0.000 0.483 129 K N 2.595 122.716 120.400 -0.464 0.000 2.607 129 K HA 0.423 4.746 4.320 0.004 0.000 0.287 129 K C -2.804 173.522 176.600 -0.456 0.000 0.996 129 K CA -1.572 54.295 56.287 -0.700 0.000 0.876 129 K CB 0.966 33.176 32.500 -0.483 0.000 1.496 129 K HN -0.013 nan 8.250 nan 0.000 0.415 130 P HA -0.184 nan 4.420 nan 0.000 0.217 130 P C 0.725 177.939 177.300 -0.143 0.000 1.148 130 P CA 1.484 64.467 63.100 -0.195 0.000 0.828 130 P CB 0.170 31.822 31.700 -0.080 0.000 0.783 131 Q N -0.678 119.034 119.800 -0.147 0.000 2.297 131 Q HA -0.085 4.257 4.340 0.004 0.000 0.204 131 Q C 0.799 176.732 176.000 -0.112 0.000 0.962 131 Q CA 1.151 56.890 55.803 -0.107 0.000 0.879 131 Q CB -0.708 27.971 28.738 -0.099 0.000 0.947 131 Q HN 0.450 nan 8.270 nan 0.000 0.462 132 N N -0.393 118.227 118.700 -0.133 0.000 2.328 132 N HA 0.141 4.884 4.740 0.004 0.000 0.247 132 N C -0.889 174.548 175.510 -0.121 0.000 1.165 132 N CA -0.040 52.944 53.050 -0.109 0.000 0.873 132 N CB 0.209 38.665 38.487 -0.051 0.000 1.125 132 N HN 0.052 nan 8.380 nan 0.000 0.513 133 L N 0.586 121.722 121.223 -0.145 0.000 2.296 133 L HA 0.546 4.888 4.340 0.004 0.000 0.286 133 L C -0.451 176.317 176.870 -0.170 0.000 1.023 133 L CA -0.857 53.889 54.840 -0.155 0.000 0.812 133 L CB 1.597 43.552 42.059 -0.174 0.000 1.223 133 L HN -0.024 nan 8.230 nan 0.000 0.421 134 L N 4.919 126.032 121.223 -0.183 0.000 2.346 134 L HA 0.677 5.020 4.340 0.004 0.000 0.274 134 L C -0.289 176.442 176.870 -0.232 0.000 1.007 134 L CA -0.717 54.005 54.840 -0.197 0.000 0.818 134 L CB 2.193 44.135 42.059 -0.195 0.000 1.284 134 L HN 0.564 nan 8.230 nan 0.000 0.424 135 I N -0.503 119.928 120.570 -0.233 0.000 2.892 135 I HA 0.689 4.861 4.170 0.004 0.000 0.306 135 I C -1.117 174.912 176.117 -0.145 0.000 1.078 135 I CA -0.686 60.467 61.300 -0.245 0.000 1.032 135 I CB 2.267 40.046 38.000 -0.369 0.000 1.229 135 I HN 0.645 nan 8.210 nan 0.000 0.435 136 N N 0.250 118.894 118.700 -0.093 0.000 2.701 136 N HA 0.350 5.092 4.740 0.004 0.000 0.290 136 N C 0.447 175.939 175.510 -0.030 0.000 1.338 136 N CA -0.169 52.862 53.050 -0.032 0.000 0.799 136 N CB 0.696 39.187 38.487 0.006 0.000 1.491 136 N HN 0.729 nan 8.380 nan 0.000 0.540 137 T N -3.515 111.031 114.554 -0.013 0.000 3.072 137 T HA 0.029 4.381 4.350 0.004 0.000 0.266 137 T C 0.535 175.233 174.700 -0.002 0.000 1.127 137 T CA 0.885 62.975 62.100 -0.016 0.000 1.107 137 T CB -0.385 68.471 68.868 -0.021 0.000 0.910 137 T HN 0.620 nan 8.240 nan 0.000 0.513 138 E N 0.688 120.892 120.200 0.006 0.000 2.463 138 E HA 0.319 4.671 4.350 0.004 0.000 0.193 138 E C 1.433 178.047 176.600 0.024 0.000 1.041 138 E CA 0.121 56.529 56.400 0.013 0.000 0.879 138 E CB 0.074 29.783 29.700 0.014 0.000 0.997 138 E HN 0.683 nan 8.360 nan 0.000 0.478 139 G N 1.366 110.188 108.800 0.038 0.000 2.175 139 G HA2 -0.297 3.665 3.960 0.004 0.000 0.244 139 G HA3 -0.297 3.665 3.960 0.004 0.000 0.244 139 G C 0.384 175.382 174.900 0.164 0.000 0.982 139 G CA 0.063 45.216 45.100 0.088 0.000 0.641 139 G HN 0.445 nan 8.290 nan 0.000 0.527 140 A N -0.327 122.543 122.820 0.083 0.000 2.322 140 A HA 0.820 5.142 4.320 0.004 0.000 0.269 140 A C 0.087 177.657 177.584 -0.024 0.000 1.094 140 A CA 0.276 52.343 52.037 0.051 0.000 0.807 140 A CB 0.873 19.875 19.000 0.004 0.000 1.047 140 A HN 1.409 nan 8.150 nan 0.000 0.487 141 I N 0.287 120.808 120.570 -0.081 0.000 2.647 141 I HA 0.559 4.732 4.170 0.004 0.000 0.295 141 I C -0.965 175.069 176.117 -0.138 0.000 1.078 141 I CA -0.629 60.521 61.300 -0.250 0.000 1.048 141 I CB 1.854 39.531 38.000 -0.538 0.000 1.239 141 I HN 0.710 nan 8.210 nan 0.000 0.421 142 K N 6.810 127.126 120.400 -0.140 0.000 2.469 142 K HA 0.523 4.845 4.320 0.004 0.000 0.254 142 K C -1.680 174.885 176.600 -0.058 0.000 0.939 142 K CA -0.812 55.432 56.287 -0.072 0.000 0.812 142 K CB 2.619 35.083 32.500 -0.059 0.000 1.301 142 K HN 0.413 nan 8.250 nan 0.000 0.433 143 L N 2.103 123.338 121.223 0.020 0.000 2.290 143 L HA 0.434 4.776 4.340 0.004 0.000 0.284 143 L C 0.152 177.086 176.870 0.107 0.000 1.078 143 L CA -0.229 54.668 54.840 0.094 0.000 0.815 143 L CB 1.277 43.515 42.059 0.299 0.000 1.162 143 L HN 0.696 nan 8.230 nan 0.000 0.435 144 A N 1.466 124.312 122.820 0.043 0.000 2.294 144 A HA 0.606 4.928 4.320 0.004 0.000 0.330 144 A C 0.252 177.874 177.584 0.062 0.000 1.133 144 A CA -0.349 51.658 52.037 -0.050 0.000 0.836 144 A CB 0.659 19.548 19.000 -0.185 0.000 1.190 144 A HN 0.830 nan 8.150 nan 0.000 0.492 145 D N -1.636 118.712 120.400 -0.087 0.000 3.079 145 D HA -0.168 4.474 4.640 0.004 0.000 0.214 145 D C -0.333 175.845 176.300 -0.203 0.000 1.145 145 D CA 1.239 55.214 54.000 -0.042 0.000 0.958 145 D CB -1.802 39.015 40.800 0.029 0.000 1.117 145 D HN 0.485 nan 8.370 nan 0.000 0.416 146 F N 0.479 120.320 119.950 -0.181 0.000 2.578 146 F HA 0.315 4.844 4.527 0.004 0.000 0.381 146 F C 1.893 177.604 175.800 -0.149 0.000 1.069 146 F CA 1.970 59.824 58.000 -0.244 0.000 1.231 146 F CB 0.607 39.628 39.000 0.036 0.000 1.086 146 F HN 0.183 nan 8.300 nan 0.000 0.564 147 G N 4.306 113.103 108.800 -0.006 0.000 2.217 147 G HA2 -0.312 3.650 3.960 0.004 0.000 0.246 147 G HA3 -0.312 3.650 3.960 0.004 0.000 0.246 147 G C 0.939 175.812 174.900 -0.045 0.000 0.990 147 G CA 0.326 45.474 45.100 0.080 0.000 0.627 147 G HN 0.635 nan 8.290 nan 0.000 0.522 148 L N 0.380 121.570 121.223 -0.056 0.000 2.217 148 L HA 0.187 4.529 4.340 0.004 0.000 0.211 148 L C 3.207 180.047 176.870 -0.051 0.000 1.107 148 L CA 1.356 56.158 54.840 -0.063 0.000 0.783 148 L CB -0.602 41.576 42.059 0.199 0.000 0.919 148 L HN 0.408 nan 8.230 nan 0.000 0.442 149 A N 0.676 123.528 122.820 0.052 0.000 1.933 149 A HA -0.241 4.081 4.320 0.004 0.000 0.218 149 A C 2.434 180.049 177.584 0.052 0.000 1.175 149 A CA 1.729 53.852 52.037 0.143 0.000 0.628 149 A CB -0.496 18.580 19.000 0.127 0.000 0.814 149 A HN 0.365 nan 8.150 nan 0.000 0.444 150 R N -0.513 119.977 120.500 -0.016 0.000 2.148 150 R HA 0.047 4.389 4.340 0.004 0.000 0.223 150 R C 2.038 178.247 176.300 -0.151 0.000 1.088 150 R CA 1.248 57.325 56.100 -0.038 0.000 0.985 150 R CB -0.304 29.986 30.300 -0.018 0.000 0.880 150 R HN 0.418 nan 8.270 nan 0.000 0.451 151 A N -0.457 122.160 122.820 -0.340 0.000 1.930 151 A HA 0.026 4.348 4.320 0.004 0.000 0.215 151 A C 1.176 178.349 177.584 -0.684 0.000 1.176 151 A CA 0.784 52.427 52.037 -0.656 0.000 0.632 151 A CB -0.054 18.271 19.000 -1.125 0.000 0.819 151 A HN 0.385 nan 8.150 nan 0.000 0.445 152 F N -1.523 118.322 119.950 -0.176 0.000 2.789 152 F HA 0.462 4.993 4.527 0.005 0.000 0.320 152 F C 1.271 177.071 175.800 -0.001 0.000 1.079 152 F CA 0.006 57.895 58.000 -0.186 0.000 1.205 152 F CB -0.104 38.556 39.000 -0.566 0.000 1.046 152 F HN 0.412 nan 8.300 nan 0.000 0.586 153 G N 0.763 109.678 108.800 0.192 0.000 2.746 153 G HA2 -0.040 3.922 3.960 0.004 0.000 0.685 153 G HA3 -0.040 3.922 3.960 0.004 0.000 0.685 153 G C -1.190 173.893 174.900 0.305 0.000 1.350 153 G CA -0.819 44.405 45.100 0.208 0.000 0.837 153 G HN 0.059 nan 8.290 nan 0.000 0.564 154 V N 3.834 123.875 119.914 0.213 0.000 2.294 154 V HA 0.473 4.596 4.120 0.004 0.000 0.272 154 V C -0.777 175.382 176.094 0.108 0.000 1.027 154 V CA -0.618 61.783 62.300 0.168 0.000 0.823 154 V CB 0.876 32.770 31.823 0.118 0.000 1.030 154 V HN 0.849 nan 8.190 nan 0.000 0.457 155 P HA 0.233 nan 4.420 nan 0.000 0.272 155 P C 0.975 178.286 177.300 0.018 0.000 1.240 155 P CA -0.235 62.898 63.100 0.056 0.000 0.791 155 P CB 1.544 33.273 31.700 0.047 0.000 0.978 156 V N -0.339 119.585 119.914 0.017 0.000 2.488 156 V HA -0.044 4.078 4.120 0.004 0.000 0.246 156 V C 1.184 177.270 176.094 -0.014 0.000 1.046 156 V CA 1.512 63.814 62.300 0.002 0.000 1.053 156 V CB -0.717 31.112 31.823 0.010 0.000 0.679 156 V HN 0.515 nan 8.190 nan 0.000 0.458 157 R N 0.260 120.753 120.500 -0.012 0.000 2.803 157 R HA 0.504 4.847 4.340 0.004 0.000 0.276 157 R C 0.148 176.407 176.300 -0.069 0.000 0.978 157 R CA -0.231 55.849 56.100 -0.033 0.000 0.939 157 R CB 1.089 31.393 30.300 0.007 0.000 1.179 157 R HN 0.375 nan 8.270 nan 0.000 0.472 158 T N -1.521 112.964 114.554 -0.116 0.000 2.729 158 T HA 0.043 4.395 4.350 0.004 0.000 0.298 158 T C 1.415 176.010 174.700 -0.175 0.000 1.013 158 T CA -0.144 61.878 62.100 -0.129 0.000 0.957 158 T CB 0.098 68.877 68.868 -0.150 0.000 1.130 158 T HN 0.651 nan 8.240 nan 0.000 0.526 159 Y N -0.621 119.544 120.300 -0.226 0.000 2.497 159 Y HA 0.098 4.651 4.550 0.006 0.000 0.292 159 Y C 2.022 177.673 175.900 -0.414 0.000 1.137 159 Y CA 0.793 58.735 58.100 -0.263 0.000 1.285 159 Y CB -1.442 36.921 38.460 -0.162 0.000 0.991 159 Y HN 0.710 nan 8.280 nan 0.000 0.556 160 T N -3.746 110.190 114.554 -1.031 0.000 3.145 160 T HA 0.165 4.518 4.350 0.004 0.000 0.255 160 T C 0.270 174.704 174.700 -0.444 0.000 1.039 160 T CA 0.329 61.946 62.100 -0.805 0.000 0.928 160 T CB -0.662 67.775 68.868 -0.720 0.000 1.029 160 T HN 0.675 nan 8.240 nan 0.000 0.554 161 H N -0.629 118.328 119.070 -0.188 0.000 3.642 161 H HA -0.140 4.417 4.556 0.002 0.000 0.185 161 H C 0.288 175.551 175.328 -0.109 0.000 0.992 161 H CA 1.138 57.118 56.048 -0.112 0.000 1.216 161 H CB -1.665 28.043 29.762 -0.090 0.000 1.055 161 H HN 0.752 nan 8.280 nan 0.000 0.351 162 E N 1.926 122.075 120.200 -0.086 0.000 2.413 162 E HA 0.269 4.622 4.350 0.004 0.000 0.263 162 E C 0.105 176.658 176.600 -0.078 0.000 1.015 162 E CA -0.059 56.290 56.400 -0.085 0.000 0.916 162 E CB 0.800 30.424 29.700 -0.127 0.000 0.947 162 E HN 0.107 nan 8.360 nan 0.000 0.440 163 V N 5.043 124.915 119.914 -0.070 0.000 2.521 163 V HA -0.007 4.115 4.120 0.004 0.000 0.286 163 V C 0.151 176.184 176.094 -0.102 0.000 1.034 163 V CA -0.357 61.901 62.300 -0.070 0.000 1.045 163 V CB 1.046 32.833 31.823 -0.060 0.000 0.974 163 V HN 0.472 nan 8.190 nan 0.000 0.480 164 V N 4.807 124.667 119.914 -0.089 0.000 2.521 164 V HA 0.069 4.191 4.120 0.004 0.000 0.286 164 V C 0.924 176.950 176.094 -0.112 0.000 1.034 164 V CA 0.201 62.441 62.300 -0.100 0.000 1.045 164 V CB 1.145 32.925 31.823 -0.073 0.000 0.974 164 V HN 1.016 nan 8.190 nan 0.000 0.480 165 T N 5.238 119.690 114.554 -0.169 0.000 2.926 165 T HA 0.233 4.585 4.350 0.004 0.000 0.307 165 T C 0.849 175.493 174.700 -0.093 0.000 1.059 165 T CA 0.000 61.937 62.100 -0.272 0.000 1.122 165 T CB 0.165 68.750 68.868 -0.473 0.000 0.972 165 T HN 0.544 nan 8.240 nan 0.000 0.545 166 L N 3.367 124.572 121.223 -0.029 0.000 2.640 166 L HA 0.200 4.542 4.340 0.004 0.000 0.230 166 L C 1.540 178.532 176.870 0.204 0.000 1.123 166 L CA -0.329 54.570 54.840 0.098 0.000 0.900 166 L CB -0.043 42.072 42.059 0.093 0.000 1.146 166 L HN 0.680 nan 8.230 nan 0.000 0.484 167 W N -0.106 121.112 121.300 -0.136 0.000 2.387 167 W HA -0.151 4.512 4.660 0.004 0.000 0.272 167 W C 1.482 177.748 176.519 -0.422 0.000 1.224 167 W CA 0.588 57.709 57.345 -0.372 0.000 1.210 167 W CB -0.811 28.220 29.460 -0.714 0.000 1.125 167 W HN 0.221 nan 8.180 nan 0.000 0.572 168 Y N -1.044 119.474 120.300 0.363 0.000 2.531 168 Y HA 0.267 4.819 4.550 0.003 0.000 0.249 168 Y C 1.201 177.315 175.900 0.356 0.000 1.168 168 Y CA -0.843 57.462 58.100 0.341 0.000 1.226 168 Y CB -0.429 38.154 38.460 0.205 0.000 1.177 168 Y HN -0.323 nan 8.280 nan 0.000 0.527 169 R N 1.983 122.668 120.500 0.308 0.000 2.389 169 R HA 0.527 4.869 4.340 0.004 0.000 0.295 169 R C 0.191 176.435 176.300 -0.093 0.000 1.075 169 R CA -0.142 56.026 56.100 0.114 0.000 1.005 169 R CB 0.430 30.747 30.300 0.027 0.000 0.987 169 R HN 0.217 nan 8.270 nan 0.000 0.452 170 A N 6.314 128.957 122.820 -0.296 0.000 2.425 170 A HA 0.219 4.541 4.320 0.004 0.000 0.242 170 A C -1.592 175.618 177.584 -0.623 0.000 1.077 170 A CA -1.301 50.217 52.037 -0.865 0.000 0.781 170 A CB 0.177 18.919 19.000 -0.431 0.000 1.020 170 A HN 0.775 nan 8.150 nan 0.000 0.494 171 P HA -0.182 nan 4.420 nan 0.000 0.219 171 P C 1.035 178.412 177.300 0.128 0.000 1.150 171 P CA 1.472 64.455 63.100 -0.194 0.000 0.814 171 P CB 0.045 31.757 31.700 0.019 0.000 0.787 172 E N 0.667 120.991 120.200 0.207 0.000 2.153 172 E HA -0.136 4.217 4.350 0.004 0.000 0.194 172 E C 2.088 178.768 176.600 0.134 0.000 0.988 172 E CA 0.974 57.569 56.400 0.324 0.000 0.811 172 E CB -1.143 28.792 29.700 0.392 0.000 0.746 172 E HN 0.305 nan 8.360 nan 0.000 0.466 173 I N 1.032 121.580 120.570 -0.035 0.000 2.233 173 I HA -0.219 3.953 4.170 0.004 0.000 0.243 173 I C 2.702 178.803 176.117 -0.027 0.000 1.093 173 I CA 0.793 62.029 61.300 -0.106 0.000 1.380 173 I CB -0.303 37.511 38.000 -0.310 0.000 1.067 173 I HN 0.014 nan 8.210 nan 0.000 0.413 174 L N 0.343 121.538 121.223 -0.046 0.000 2.127 174 L HA -0.194 4.148 4.340 0.004 0.000 0.211 174 L C 2.222 179.112 176.870 0.033 0.000 1.089 174 L CA 1.242 56.063 54.840 -0.031 0.000 0.757 174 L CB -0.352 41.657 42.059 -0.084 0.000 0.899 174 L HN 0.299 nan 8.230 nan 0.000 0.434 175 L N -0.767 120.505 121.223 0.082 0.000 2.591 175 L HA 0.138 4.480 4.340 0.004 0.000 0.228 175 L C 1.341 178.266 176.870 0.092 0.000 1.133 175 L CA 0.579 55.494 54.840 0.125 0.000 0.880 175 L CB -0.058 42.078 42.059 0.128 0.000 1.033 175 L HN 0.491 nan 8.230 nan 0.000 0.450 176 G N -1.333 107.514 108.800 0.079 0.000 2.184 176 G HA2 -0.226 3.736 3.960 0.004 0.000 0.206 176 G HA3 -0.226 3.736 3.960 0.004 0.000 0.206 176 G C 0.285 175.224 174.900 0.065 0.000 0.995 176 G CA -0.273 44.864 45.100 0.063 0.000 0.651 176 G HN 0.238 nan 8.290 nan 0.000 0.511 177 C N 1.262 120.629 119.300 0.112 0.000 2.642 177 C HA 0.331 4.793 4.460 0.004 0.000 0.420 177 C C 2.000 177.032 174.990 0.069 0.000 1.349 177 C CA 0.732 59.821 59.018 0.118 0.000 1.821 177 C CB 0.622 28.495 27.740 0.223 0.000 2.637 177 C HN 0.577 nan 8.230 nan 0.000 0.605 178 K N 1.331 121.618 120.400 -0.187 0.000 2.262 178 K HA 0.022 4.344 4.320 0.004 0.000 0.200 178 K C -0.297 175.797 176.600 -0.844 0.000 1.049 178 K CA 1.254 57.213 56.287 -0.546 0.000 0.979 178 K CB 0.138 32.116 32.500 -0.870 0.000 0.773 178 K HN 0.702 nan 8.250 nan 0.000 0.474 179 Y N 1.031 121.223 120.300 -0.179 0.000 2.602 179 Y HA 0.182 4.735 4.550 0.004 0.000 0.373 179 Y C -0.472 175.322 175.900 -0.175 0.000 0.960 179 Y CA -1.890 56.060 58.100 -0.249 0.000 1.281 179 Y CB -0.636 37.760 38.460 -0.106 0.000 1.308 179 Y HN -0.012 nan 8.280 nan 0.000 0.595 180 Y N -1.108 119.268 120.300 0.127 0.000 2.260 180 Y HA 0.620 5.172 4.550 0.004 0.000 0.339 180 Y C 0.778 176.736 175.900 0.096 0.000 1.317 180 Y CA -1.353 56.814 58.100 0.112 0.000 1.514 180 Y CB 0.207 38.717 38.460 0.084 0.000 1.382 180 Y HN 0.177 nan 8.280 nan 0.000 0.581 181 S N -1.468 114.417 115.700 0.308 0.000 2.798 181 S HA 0.294 4.766 4.470 0.004 0.000 0.312 181 S C 0.963 175.622 174.600 0.098 0.000 1.122 181 S CA -0.214 58.079 58.200 0.155 0.000 0.949 181 S CB 0.749 64.009 63.200 0.100 0.000 1.235 181 S HN 0.923 nan 8.310 nan 0.000 0.552 182 T N -1.687 112.826 114.554 -0.068 0.000 2.897 182 T HA -0.061 4.291 4.350 0.004 0.000 0.271 182 T C 1.926 176.533 174.700 -0.155 0.000 1.084 182 T CA 1.226 63.105 62.100 -0.368 0.000 1.123 182 T CB -1.115 67.262 68.868 -0.818 0.000 0.865 182 T HN 0.971 nan 8.240 nan 0.000 0.496 183 A N 1.891 124.714 122.820 0.006 0.000 2.024 183 A HA 0.011 4.333 4.320 0.004 0.000 0.220 183 A C 2.701 180.384 177.584 0.164 0.000 1.164 183 A CA 1.805 53.904 52.037 0.104 0.000 0.643 183 A CB -1.154 17.910 19.000 0.108 0.000 0.806 183 A HN 0.867 nan 8.150 nan 0.000 0.451 184 V N -2.144 117.850 119.914 0.134 0.000 2.490 184 V HA -0.199 3.924 4.120 0.004 0.000 0.250 184 V C 1.653 177.870 176.094 0.204 0.000 1.061 184 V CA 2.343 64.718 62.300 0.125 0.000 1.064 184 V CB -0.780 31.045 31.823 0.002 0.000 0.670 184 V HN 0.400 nan 8.190 nan 0.000 0.461 185 D N 0.550 121.079 120.400 0.216 0.000 2.183 185 D HA -0.014 4.629 4.640 0.004 0.000 0.203 185 D C 2.220 178.676 176.300 0.259 0.000 0.969 185 D CA 1.234 55.383 54.000 0.248 0.000 0.842 185 D CB -0.056 40.981 40.800 0.395 0.000 0.957 185 D HN 0.410 nan 8.370 nan 0.000 0.484 186 I N 0.492 121.233 120.570 0.286 0.000 2.252 186 I HA -0.212 3.960 4.170 0.004 0.000 0.245 186 I C 2.364 178.629 176.117 0.246 0.000 1.102 186 I CA 0.708 62.154 61.300 0.242 0.000 1.385 186 I CB -0.925 37.209 38.000 0.224 0.000 1.064 186 I HN 0.269 nan 8.210 nan 0.000 0.414 187 W N 2.181 123.552 121.300 0.118 0.000 2.333 187 W HA -0.239 4.422 4.660 0.003 0.000 0.316 187 W C 2.575 179.189 176.519 0.157 0.000 1.215 187 W CA 1.947 59.366 57.345 0.124 0.000 1.278 187 W CB -0.403 29.117 29.460 0.099 0.000 1.154 187 W HN 0.093 nan 8.180 nan 0.000 0.486 188 S N 1.251 117.208 115.700 0.428 0.000 2.370 188 S HA -0.245 4.227 4.470 0.004 0.000 0.226 188 S C 1.707 176.417 174.600 0.183 0.000 1.033 188 S CA 1.642 60.048 58.200 0.343 0.000 1.011 188 S CB -0.913 62.424 63.200 0.228 0.000 0.852 188 S HN 0.255 nan 8.310 nan 0.000 0.457 189 L N 2.065 123.363 121.223 0.126 0.000 2.093 189 L HA 0.071 4.413 4.340 0.004 0.000 0.208 189 L C 2.215 179.157 176.870 0.120 0.000 1.085 189 L CA 1.798 56.692 54.840 0.091 0.000 0.755 189 L CB -1.321 40.789 42.059 0.084 0.000 0.904 189 L HN 0.299 nan 8.230 nan 0.000 0.435 190 G N -1.337 107.509 108.800 0.076 0.000 2.418 190 G HA2 -0.264 3.698 3.960 0.004 0.000 0.217 190 G HA3 -0.264 3.698 3.960 0.004 0.000 0.217 190 G C 1.604 176.488 174.900 -0.026 0.000 1.158 190 G CA 0.966 46.095 45.100 0.049 0.000 0.771 190 G HN 0.521 nan 8.290 nan 0.000 0.545 191 C N 0.388 119.639 119.300 -0.081 0.000 2.425 191 C HA 0.035 4.497 4.460 0.004 0.000 0.277 191 C C 2.827 177.886 174.990 0.115 0.000 1.280 191 C CA 0.449 59.438 59.018 -0.049 0.000 1.744 191 C CB -0.939 26.882 27.740 0.135 0.000 1.989 191 C HN 0.470 nan 8.230 nan 0.000 0.491 192 I N -0.127 120.568 120.570 0.207 0.000 2.286 192 I HA -0.156 4.016 4.170 0.004 0.000 0.245 192 I C 2.458 178.700 176.117 0.208 0.000 1.104 192 I CA 1.260 62.674 61.300 0.189 0.000 1.397 192 I CB -0.580 37.457 38.000 0.063 0.000 1.072 192 I HN 0.235 nan 8.210 nan 0.000 0.417 193 F N 2.482 122.446 119.950 0.022 0.000 2.065 193 F HA -0.280 4.249 4.527 0.003 0.000 0.298 193 F C 2.493 178.274 175.800 -0.032 0.000 1.112 193 F CA 1.479 59.488 58.000 0.016 0.000 1.212 193 F CB -0.900 38.093 39.000 -0.011 0.000 0.975 193 F HN 0.035 nan 8.300 nan 0.000 0.476 194 A N -0.244 122.454 122.820 -0.204 0.000 1.940 194 A HA -0.247 4.075 4.320 0.004 0.000 0.219 194 A C 2.292 179.745 177.584 -0.217 0.000 1.176 194 A CA 1.781 53.589 52.037 -0.381 0.000 0.631 194 A CB -1.033 17.707 19.000 -0.433 0.000 0.814 194 A HN 0.594 nan 8.150 nan 0.000 0.446 195 E N -0.678 119.470 120.200 -0.087 0.000 2.072 195 E HA -0.157 4.195 4.350 0.004 0.000 0.191 195 E C 2.050 178.660 176.600 0.017 0.000 0.985 195 E CA 1.182 57.567 56.400 -0.026 0.000 0.801 195 E CB -0.187 29.567 29.700 0.089 0.000 0.750 195 E HN 0.661 nan 8.360 nan 0.000 0.452 196 M N -0.036 119.615 119.600 0.084 0.000 2.159 196 M HA -0.156 4.326 4.480 0.004 0.000 0.263 196 M C 2.271 178.609 176.300 0.064 0.000 1.063 196 M CA 0.976 56.348 55.300 0.120 0.000 1.110 196 M CB 0.016 32.757 32.600 0.234 0.000 1.374 196 M HN 0.093 nan 8.290 nan 0.000 0.411 197 V N 0.127 120.047 119.914 0.010 0.000 2.323 197 V HA -0.202 3.920 4.120 0.004 0.000 0.244 197 V C 2.529 178.580 176.094 -0.073 0.000 1.041 197 V CA 2.314 64.589 62.300 -0.042 0.000 1.025 197 V CB -0.902 30.818 31.823 -0.171 0.000 0.656 197 V HN 0.624 nan 8.190 nan 0.000 0.451 198 T N -3.234 111.254 114.554 -0.110 0.000 3.057 198 T HA 0.057 4.409 4.350 0.004 0.000 0.254 198 T C 1.051 175.701 174.700 -0.084 0.000 1.094 198 T CA 0.194 62.226 62.100 -0.114 0.000 1.088 198 T CB -0.075 68.695 68.868 -0.164 0.000 0.934 198 T HN 0.463 nan 8.240 nan 0.000 0.497 199 R N -0.032 120.432 120.500 -0.060 0.000 3.656 199 R HA -0.111 4.231 4.340 0.004 0.000 0.297 199 R C -0.047 176.224 176.300 -0.049 0.000 1.166 199 R CA 0.660 56.736 56.100 -0.040 0.000 0.799 199 R CB -1.900 28.374 30.300 -0.043 0.000 1.285 199 R HN 0.597 nan 8.270 nan 0.000 0.477 200 R N -0.062 120.394 120.500 -0.074 0.000 2.604 200 R HA 0.566 4.908 4.340 0.004 0.000 0.270 200 R C -1.026 175.188 176.300 -0.143 0.000 1.052 200 R CA 0.049 56.088 56.100 -0.101 0.000 0.902 200 R CB 1.508 31.728 30.300 -0.133 0.000 1.233 200 R HN 0.164 nan 8.270 nan 0.000 0.455 201 A N 3.398 126.118 122.820 -0.167 0.000 2.565 201 A HA 0.031 4.353 4.320 0.004 0.000 0.237 201 A C 0.833 178.179 177.584 -0.396 0.000 1.053 201 A CA -0.143 51.739 52.037 -0.258 0.000 0.755 201 A CB 0.267 18.946 19.000 -0.536 0.000 0.980 201 A HN 0.744 nan 8.150 nan 0.000 0.506 202 L N 2.187 123.133 121.223 -0.462 0.000 2.044 202 L HA 0.197 4.540 4.340 0.004 0.000 0.205 202 L C 0.139 176.536 176.870 -0.789 0.000 1.075 202 L CA 1.825 56.226 54.840 -0.731 0.000 0.747 202 L CB -0.254 41.202 42.059 -1.006 0.000 0.903 202 L HN 0.591 nan 8.230 nan 0.000 0.435 203 F N 1.277 121.012 119.950 -0.358 0.000 2.550 203 F HA 0.415 4.944 4.527 0.003 0.000 0.348 203 F C -2.142 173.297 175.800 -0.602 0.000 1.219 203 F CA -2.947 54.838 58.000 -0.358 0.000 1.203 203 F CB 0.248 39.144 39.000 -0.174 0.000 1.436 203 F HN 0.023 nan 8.300 nan 0.000 0.541 204 P HA 0.151 nan 4.420 nan 0.000 0.225 204 P C 0.619 177.490 177.300 -0.715 0.000 1.813 204 P CA 0.199 62.326 63.100 -1.622 0.000 1.013 204 P CB 0.347 31.118 31.700 -1.548 0.000 1.961 205 G N 2.098 110.733 108.800 -0.276 0.000 2.491 205 G HA2 0.159 4.121 3.960 0.004 0.000 0.242 205 G HA3 0.159 4.121 3.960 0.004 0.000 0.242 205 G C 0.385 175.395 174.900 0.183 0.000 1.266 205 G CA -0.359 44.732 45.100 -0.014 0.000 0.844 205 G HN 0.327 nan 8.290 nan 0.000 0.571 206 D N -1.575 118.878 120.400 0.087 0.000 2.538 206 D HA 0.211 4.853 4.640 0.004 0.000 0.231 206 D C 0.492 176.813 176.300 0.035 0.000 1.229 206 D CA 0.088 54.153 54.000 0.108 0.000 0.828 206 D CB 0.076 40.928 40.800 0.087 0.000 1.035 206 D HN 0.526 nan 8.370 nan 0.000 0.495 207 S N -1.870 113.830 115.700 0.000 0.000 2.627 207 S HA 0.210 4.682 4.470 0.004 0.000 0.268 207 S C 0.401 174.953 174.600 -0.081 0.000 1.130 207 S CA -0.835 57.341 58.200 -0.040 0.000 0.819 207 S CB 1.074 64.237 63.200 -0.061 0.000 1.100 207 S HN -0.130 nan 8.310 nan 0.000 0.465 208 E N -0.082 120.063 120.200 -0.092 0.000 2.077 208 E HA -0.120 4.233 4.350 0.004 0.000 0.193 208 E C 1.586 178.049 176.600 -0.229 0.000 0.989 208 E CA 1.504 57.831 56.400 -0.122 0.000 0.800 208 E CB -0.236 29.411 29.700 -0.089 0.000 0.746 208 E HN 0.548 nan 8.360 nan 0.000 0.452 209 I N 1.514 121.911 120.570 -0.288 0.000 2.353 209 I HA -0.196 3.976 4.170 0.004 0.000 0.248 209 I C 1.839 177.552 176.117 -0.674 0.000 1.119 209 I CA 1.407 62.377 61.300 -0.550 0.000 1.417 209 I CB -0.061 37.620 38.000 -0.533 0.000 1.078 209 I HN -0.042 nan 8.210 nan 0.000 0.421 210 D N -0.691 119.485 120.400 -0.374 0.000 2.178 210 D HA -0.260 4.382 4.640 0.004 0.000 0.202 210 D C 2.134 178.298 176.300 -0.227 0.000 0.974 210 D CA 1.038 54.889 54.000 -0.247 0.000 0.841 210 D CB 0.009 40.735 40.800 -0.124 0.000 0.953 210 D HN 0.334 nan 8.370 nan 0.000 0.478 211 Q N 0.042 119.714 119.800 -0.214 0.000 2.046 211 Q HA -0.061 4.281 4.340 0.004 0.000 0.200 211 Q C 2.181 177.989 176.000 -0.321 0.000 0.975 211 Q CA 1.252 56.944 55.803 -0.187 0.000 0.836 211 Q CB -0.496 28.181 28.738 -0.103 0.000 0.896 211 Q HN 0.393 nan 8.270 nan 0.000 0.428 212 L N -0.597 120.365 121.223 -0.434 0.000 2.012 212 L HA -0.189 4.153 4.340 0.004 0.000 0.210 212 L C 2.077 178.450 176.870 -0.829 0.000 1.073 212 L CA 1.155 55.571 54.840 -0.707 0.000 0.748 212 L CB -0.396 41.180 42.059 -0.805 0.000 0.891 212 L HN 0.305 nan 8.230 nan 0.000 0.431 213 F N -0.084 119.433 119.950 -0.721 0.000 2.259 213 F HA -0.096 4.434 4.527 0.004 0.000 0.298 213 F C 2.677 178.095 175.800 -0.636 0.000 1.088 213 F CA 0.852 58.486 58.000 -0.609 0.000 1.358 213 F CB -0.868 37.959 39.000 -0.288 0.000 1.040 213 F HN 0.015 nan 8.300 nan 0.000 0.505 214 R N 0.172 120.499 120.500 -0.288 0.000 2.081 214 R HA -0.134 4.208 4.340 0.004 0.000 0.235 214 R C 2.272 178.352 176.300 -0.367 0.000 1.131 214 R CA 1.416 57.352 56.100 -0.273 0.000 0.960 214 R CB -0.486 29.722 30.300 -0.153 0.000 0.856 214 R HN 0.249 nan 8.270 nan 0.000 0.436 215 I N 0.090 120.301 120.570 -0.600 0.000 2.179 215 I HA -0.292 3.880 4.170 0.004 0.000 0.242 215 I C 1.888 177.976 176.117 -0.048 0.000 1.088 215 I CA 1.189 62.040 61.300 -0.749 0.000 1.357 215 I CB -0.324 37.383 38.000 -0.487 0.000 1.051 215 I HN 0.059 nan 8.210 nan 0.000 0.409 216 F N 1.391 121.260 119.950 -0.134 0.000 2.134 216 F HA -0.146 4.384 4.527 0.005 0.000 0.299 216 F C 2.701 178.419 175.800 -0.136 0.000 1.097 216 F CA 1.249 59.256 58.000 0.011 0.000 1.264 216 F CB -1.214 37.843 39.000 0.094 0.000 1.001 216 F HN 0.029 nan 8.300 nan 0.000 0.479 217 R N -0.783 119.494 120.500 -0.372 0.000 2.120 217 R HA -0.108 4.234 4.340 0.004 0.000 0.234 217 R C 2.007 178.217 176.300 -0.150 0.000 1.123 217 R CA 1.768 57.520 56.100 -0.581 0.000 0.975 217 R CB -0.651 29.156 30.300 -0.822 0.000 0.866 217 R HN 0.241 nan 8.270 nan 0.000 0.446 218 T N 0.675 115.211 114.554 -0.030 0.000 2.866 218 T HA 0.110 4.462 4.350 0.004 0.000 0.250 218 T C 1.632 176.395 174.700 0.105 0.000 1.033 218 T CA 0.625 62.757 62.100 0.054 0.000 1.145 218 T CB 0.170 69.156 68.868 0.197 0.000 0.866 218 T HN 0.091 nan 8.240 nan 0.000 0.434 219 L N 0.564 121.892 121.223 0.174 0.000 2.607 219 L HA 0.378 4.721 4.340 0.004 0.000 0.228 219 L C 1.057 178.125 176.870 0.330 0.000 1.123 219 L CA -0.255 54.719 54.840 0.223 0.000 0.890 219 L CB -0.342 41.787 42.059 0.118 0.000 1.103 219 L HN 0.434 nan 8.230 nan 0.000 0.468 220 G N 0.236 109.217 108.800 0.302 0.000 2.785 220 G HA2 -0.186 3.777 3.960 0.004 0.000 0.686 220 G HA3 -0.186 3.777 3.960 0.004 0.000 0.686 220 G C -0.280 174.737 174.900 0.194 0.000 1.155 220 G CA -0.918 44.340 45.100 0.264 0.000 0.760 220 G HN -0.072 nan 8.290 nan 0.000 0.624 221 T N 5.048 119.623 114.554 0.034 0.000 2.817 221 T HA 0.457 4.810 4.350 0.004 0.000 0.295 221 T C -1.337 173.133 174.700 -0.383 0.000 0.958 221 T CA 0.164 62.023 62.100 -0.402 0.000 1.157 221 T CB 1.002 69.720 68.868 -0.249 0.000 0.898 221 T HN 0.620 nan 8.240 nan 0.000 0.536 222 P HA 0.265 nan 4.420 nan 0.000 0.271 222 P C -0.830 176.336 177.300 -0.223 0.000 1.216 222 P CA -0.366 62.442 63.100 -0.486 0.000 0.776 222 P CB 0.826 32.074 31.700 -0.754 0.000 0.881 223 D N 0.354 120.685 120.400 -0.116 0.000 2.758 223 D HA 0.191 4.833 4.640 0.004 0.000 0.279 223 D C 0.796 177.054 176.300 -0.070 0.000 1.111 223 D CA -0.560 53.384 54.000 -0.094 0.000 1.109 223 D CB 0.160 40.931 40.800 -0.047 0.000 1.428 223 D HN 0.113 nan 8.370 nan 0.000 0.586 224 E N -0.557 119.597 120.200 -0.076 0.000 2.347 224 E HA -0.016 4.336 4.350 0.004 0.000 0.196 224 E C 1.951 178.563 176.600 0.020 0.000 1.008 224 E CA 0.348 56.721 56.400 -0.046 0.000 0.852 224 E CB -0.032 29.630 29.700 -0.063 0.000 0.783 224 E HN 0.314 nan 8.360 nan 0.000 0.505 225 V N 1.136 121.065 119.914 0.025 0.000 2.283 225 V HA -0.196 3.926 4.120 0.004 0.000 0.243 225 V C 2.582 178.726 176.094 0.084 0.000 1.039 225 V CA 1.808 64.137 62.300 0.048 0.000 1.016 225 V CB -0.547 31.299 31.823 0.038 0.000 0.650 225 V HN 0.225 nan 8.190 nan 0.000 0.449 226 V N -4.622 115.349 119.914 0.094 0.000 2.788 226 V HA 0.042 4.164 4.120 0.004 0.000 0.251 226 V C 0.812 177.029 176.094 0.204 0.000 1.068 226 V CA 0.566 62.939 62.300 0.121 0.000 1.090 226 V CB -0.060 31.833 31.823 0.117 0.000 0.710 226 V HN 0.577 nan 8.190 nan 0.000 0.467 227 W N 2.424 123.713 121.300 -0.018 0.000 2.451 227 W HA 0.605 5.266 4.660 0.003 0.000 0.285 227 W C -3.370 173.132 176.519 -0.028 0.000 1.024 227 W CA -3.375 53.969 57.345 -0.002 0.000 1.421 227 W CB 0.964 30.394 29.460 -0.050 0.000 1.319 227 W HN 0.103 nan 8.180 nan 0.000 0.366 228 P HA 0.243 nan 4.420 nan 0.000 0.263 228 P C 0.859 178.196 177.300 0.061 0.000 1.195 228 P CA 2.120 65.298 63.100 0.130 0.000 0.762 228 P CB 0.796 32.575 31.700 0.132 0.000 0.799 229 G N 1.963 110.710 108.800 -0.088 0.000 2.194 229 G HA2 -0.304 3.658 3.960 0.004 0.000 0.236 229 G HA3 -0.304 3.658 3.960 0.004 0.000 0.236 229 G C 0.978 175.653 174.900 -0.375 0.000 0.987 229 G CA 0.149 45.153 45.100 -0.160 0.000 0.635 229 G HN 0.502 nan 8.290 nan 0.000 0.520 230 V N 1.883 121.436 119.914 -0.601 0.000 2.343 230 V HA -0.088 4.034 4.120 0.004 0.000 0.247 230 V C 3.020 178.597 176.094 -0.862 0.000 1.051 230 V CA 3.849 65.575 62.300 -0.956 0.000 1.036 230 V CB -0.535 30.637 31.823 -1.084 0.000 0.654 230 V HN 1.118 nan 8.190 nan 0.000 0.451 231 T N -3.297 110.724 114.554 -0.888 0.000 3.098 231 T HA -0.044 4.308 4.350 0.004 0.000 0.266 231 T C 1.600 175.988 174.700 -0.520 0.000 1.145 231 T CA 1.393 62.763 62.100 -1.216 0.000 1.092 231 T CB -0.201 68.224 68.868 -0.738 0.000 0.908 231 T HN 0.456 nan 8.240 nan 0.000 0.526 232 S N 0.400 115.892 115.700 -0.347 0.000 2.535 232 S HA 0.404 4.876 4.470 0.004 0.000 0.214 232 S C 0.683 175.218 174.600 -0.108 0.000 0.980 232 S CA -0.335 57.766 58.200 -0.165 0.000 0.907 232 S CB -0.244 62.878 63.200 -0.130 0.000 0.790 232 S HN 0.507 nan 8.310 nan 0.000 0.510 233 M N 1.889 121.402 119.600 -0.145 0.000 2.245 233 M HA 0.127 4.609 4.480 0.004 0.000 0.330 233 M C -1.610 174.698 176.300 0.014 0.000 1.098 233 M CA -1.624 53.635 55.300 -0.067 0.000 1.172 233 M CB -0.012 32.520 32.600 -0.114 0.000 1.467 233 M HN -0.125 nan 8.290 nan 0.000 0.454 234 P HA -0.174 nan 4.420 nan 0.000 0.216 234 P C 0.111 177.433 177.300 0.037 0.000 1.153 234 P CA 1.443 64.558 63.100 0.024 0.000 0.858 234 P CB 0.166 31.878 31.700 0.019 0.000 0.789 235 D N -3.569 116.872 120.400 0.070 0.000 2.395 235 D HA 0.044 4.686 4.640 0.004 0.000 0.213 235 D C 0.152 176.521 176.300 0.116 0.000 1.110 235 D CA -0.302 53.746 54.000 0.080 0.000 0.835 235 D CB -0.495 40.364 40.800 0.098 0.000 0.965 235 D HN 0.193 nan 8.370 nan 0.000 0.505 236 Y N 2.376 122.666 120.300 -0.016 0.000 2.511 236 Y HA 0.118 4.671 4.550 0.004 0.000 0.332 236 Y C 0.011 175.642 175.900 -0.449 0.000 1.177 236 Y CA 0.022 58.048 58.100 -0.122 0.000 1.422 236 Y CB 0.473 38.874 38.460 -0.099 0.000 1.271 236 Y HN -0.364 nan 8.280 nan 0.000 0.550 237 K N 7.635 126.901 120.400 -1.889 0.000 2.376 237 K HA 0.268 4.590 4.320 0.004 0.000 0.257 237 K C -2.382 173.350 176.600 -1.446 0.000 0.939 237 K CA -1.988 53.497 56.287 -1.336 0.000 0.809 237 K CB 1.616 33.498 32.500 -1.030 0.000 1.121 237 K HN 0.378 nan 8.250 nan 0.000 0.425 238 P HA -0.152 nan 4.420 nan 0.000 0.223 238 P C 0.864 178.011 177.300 -0.255 0.000 1.144 238 P CA 1.139 64.068 63.100 -0.285 0.000 0.783 238 P CB 0.243 31.892 31.700 -0.084 0.000 0.771 239 S N -2.651 112.871 115.700 -0.295 0.000 2.603 239 S HA 0.031 4.503 4.470 0.004 0.000 0.220 239 S C 0.575 175.156 174.600 -0.032 0.000 0.967 239 S CA -0.305 57.810 58.200 -0.142 0.000 0.920 239 S CB -1.051 62.090 63.200 -0.098 0.000 0.773 239 S HN -0.141 nan 8.310 nan 0.000 0.529 240 F N 3.829 123.686 119.950 -0.155 0.000 2.623 240 F HA 0.281 4.810 4.527 0.004 0.000 0.383 240 F C -2.054 173.578 175.800 -0.280 0.000 1.077 240 F CA -2.537 55.399 58.000 -0.108 0.000 1.268 240 F CB -0.766 38.202 39.000 -0.053 0.000 1.053 240 F HN 0.077 nan 8.300 nan 0.000 0.571 241 P HA 0.053 nan 4.420 nan 0.000 0.268 241 P C -0.839 176.045 177.300 -0.693 0.000 1.205 241 P CA -0.114 62.547 63.100 -0.732 0.000 0.771 241 P CB 0.413 31.272 31.700 -1.401 0.000 0.858 242 K N 2.863 122.950 120.400 -0.522 0.000 2.257 242 K HA 0.209 4.531 4.320 0.004 0.000 0.270 242 K C -0.445 175.994 176.600 -0.268 0.000 1.098 242 K CA -0.276 55.837 56.287 -0.290 0.000 0.943 242 K CB 0.594 32.996 32.500 -0.163 0.000 1.316 242 K HN 0.486 nan 8.250 nan 0.000 0.447 243 W N 1.270 122.527 121.300 -0.072 0.000 2.381 243 W HA 0.378 5.041 4.660 0.004 0.000 0.329 243 W C 0.413 176.928 176.519 -0.007 0.000 1.157 243 W CA -0.975 56.352 57.345 -0.030 0.000 1.240 243 W CB 1.216 30.674 29.460 -0.003 0.000 1.199 243 W HN 0.451 nan 8.180 nan 0.000 0.579 244 A N 3.106 126.074 122.820 0.247 0.000 2.316 244 A HA 0.450 4.772 4.320 0.004 0.000 0.284 244 A C 0.164 177.847 177.584 0.165 0.000 1.115 244 A CA -0.639 51.492 52.037 0.157 0.000 0.812 244 A CB 0.485 19.551 19.000 0.110 0.000 1.064 244 A HN 0.690 nan 8.150 nan 0.000 0.489 245 R N 1.269 121.856 120.500 0.145 0.000 2.543 245 R HA 0.175 4.517 4.340 0.004 0.000 0.277 245 R C -0.405 175.965 176.300 0.118 0.000 1.074 245 R CA -0.163 56.026 56.100 0.150 0.000 1.076 245 R CB 0.369 30.766 30.300 0.161 0.000 0.993 245 R HN 0.776 nan 8.270 nan 0.000 0.459 246 Q N 2.109 121.971 119.800 0.102 0.000 2.212 246 Q HA 0.152 4.494 4.340 0.004 0.000 0.238 246 Q C -0.862 175.198 176.000 0.101 0.000 0.955 246 Q CA -0.433 55.411 55.803 0.068 0.000 0.906 246 Q CB 1.190 29.937 28.738 0.014 0.000 1.215 246 Q HN 0.632 nan 8.270 nan 0.000 0.478 247 D N 0.296 120.745 120.400 0.080 0.000 2.350 247 D HA 0.061 4.703 4.640 0.004 0.000 0.249 247 D C 0.365 176.741 176.300 0.126 0.000 1.119 247 D CA -0.011 54.063 54.000 0.122 0.000 0.886 247 D CB 0.415 41.259 40.800 0.073 0.000 1.195 247 D HN 0.313 nan 8.370 nan 0.000 0.437 248 F N 1.115 121.037 119.950 -0.047 0.000 2.333 248 F HA -0.160 4.370 4.527 0.004 0.000 0.300 248 F C 2.596 178.342 175.800 -0.090 0.000 1.083 248 F CA 0.746 58.696 58.000 -0.083 0.000 1.395 248 F CB -0.514 38.429 39.000 -0.095 0.000 1.056 248 F HN 0.364 nan 8.300 nan 0.000 0.529 249 S N -0.381 115.377 115.700 0.097 0.000 2.399 249 S HA -0.263 4.209 4.470 0.004 0.000 0.231 249 S C 2.032 176.616 174.600 -0.028 0.000 1.022 249 S CA 1.355 59.569 58.200 0.024 0.000 0.983 249 S CB -0.548 62.666 63.200 0.024 0.000 0.803 249 S HN 0.514 nan 8.310 nan 0.000 0.480 250 K N 0.606 120.981 120.400 -0.042 0.000 2.314 250 K HA 0.150 4.472 4.320 0.004 0.000 0.198 250 K C 1.626 178.142 176.600 -0.140 0.000 1.045 250 K CA 0.645 56.887 56.287 -0.075 0.000 0.988 250 K CB 0.054 32.521 32.500 -0.055 0.000 0.783 250 K HN 0.344 nan 8.250 nan 0.000 0.484 251 V N 0.802 120.590 119.914 -0.211 0.000 2.379 251 V HA -0.084 4.038 4.120 0.004 0.000 0.243 251 V C 1.343 177.244 176.094 -0.322 0.000 1.035 251 V CA 1.221 63.318 62.300 -0.338 0.000 1.035 251 V CB 0.862 32.316 31.823 -0.615 0.000 0.673 251 V HN 0.310 nan 8.190 nan 0.000 0.457 252 V N -1.659 118.088 119.914 -0.278 0.000 2.727 252 V HA 0.462 4.584 4.120 0.004 0.000 0.336 252 V C -2.556 173.438 176.094 -0.167 0.000 1.228 252 V CA -1.878 60.269 62.300 -0.255 0.000 1.270 252 V CB 0.065 31.686 31.823 -0.337 0.000 1.486 252 V HN 0.292 nan 8.190 nan 0.000 0.638 253 P HA 0.320 nan 4.420 nan 0.000 0.272 253 P C -2.373 174.879 177.300 -0.080 0.000 1.223 253 P CA -0.913 62.137 63.100 -0.084 0.000 0.784 253 P CB 0.651 32.310 31.700 -0.069 0.000 0.923 254 P HA 0.227 nan 4.420 nan 0.000 0.211 254 P C -0.216 177.070 177.300 -0.023 0.000 1.856 254 P CA -0.618 62.461 63.100 -0.035 0.000 0.962 254 P CB -0.057 31.630 31.700 -0.022 0.000 1.785 255 L N 2.361 123.556 121.223 -0.047 0.000 2.490 255 L HA 0.082 4.424 4.340 0.004 0.000 0.274 255 L C 0.522 177.393 176.870 0.001 0.000 1.201 255 L CA 0.254 55.076 54.840 -0.030 0.000 0.869 255 L CB -0.079 41.904 42.059 -0.126 0.000 1.123 255 L HN 0.145 nan 8.230 nan 0.000 0.484 256 D N 1.746 122.179 120.400 0.055 0.000 2.369 256 D HA 0.010 4.652 4.640 0.004 0.000 0.241 256 D C 0.756 177.083 176.300 0.045 0.000 1.271 256 D CA -0.045 53.992 54.000 0.063 0.000 0.942 256 D CB 0.394 41.257 40.800 0.105 0.000 1.129 256 D HN 0.633 nan 8.370 nan 0.000 0.476 257 E N -0.533 119.696 120.200 0.047 0.000 2.204 257 E HA -0.182 4.170 4.350 0.004 0.000 0.194 257 E C 1.004 177.637 176.600 0.055 0.000 0.989 257 E CA 1.267 57.687 56.400 0.033 0.000 0.824 257 E CB -0.241 29.477 29.700 0.030 0.000 0.756 257 E HN 0.455 nan 8.360 nan 0.000 0.477 258 D N -0.398 120.077 120.400 0.124 0.000 2.097 258 D HA -0.105 4.537 4.640 0.004 0.000 0.195 258 D C 1.833 178.149 176.300 0.027 0.000 0.989 258 D CA 1.574 55.715 54.000 0.234 0.000 0.827 258 D CB -0.649 40.367 40.800 0.361 0.000 0.966 258 D HN 0.390 nan 8.370 nan 0.000 0.456 259 G N 0.767 109.492 108.800 -0.126 0.000 2.418 259 G HA2 -0.261 3.702 3.960 0.004 0.000 0.217 259 G HA3 -0.261 3.702 3.960 0.004 0.000 0.217 259 G C 1.734 176.420 174.900 -0.356 0.000 1.158 259 G CA 0.328 45.025 45.100 -0.673 0.000 0.771 259 G HN 0.216 nan 8.290 nan 0.000 0.545 260 R N 0.280 120.676 120.500 -0.173 0.000 2.092 260 R HA -0.025 4.317 4.340 0.004 0.000 0.231 260 R C 2.903 179.095 176.300 -0.180 0.000 1.119 260 R CA 1.251 57.293 56.100 -0.097 0.000 0.970 260 R CB -0.485 29.806 30.300 -0.017 0.000 0.864 260 R HN 0.423 nan 8.270 nan 0.000 0.440 261 S N 1.251 116.870 115.700 -0.134 0.000 2.359 261 S HA -0.150 4.322 4.470 0.004 0.000 0.224 261 S C 1.952 176.463 174.600 -0.149 0.000 1.035 261 S CA 1.195 59.342 58.200 -0.088 0.000 1.018 261 S CB -0.181 63.093 63.200 0.123 0.000 0.876 261 S HN 0.239 nan 8.310 nan 0.000 0.448 262 L N 1.360 122.357 121.223 -0.376 0.000 2.017 262 L HA 0.071 4.414 4.340 0.004 0.000 0.208 262 L C 2.220 178.988 176.870 -0.171 0.000 1.073 262 L CA 1.882 56.413 54.840 -0.514 0.000 0.745 262 L CB -1.071 40.458 42.059 -0.883 0.000 0.894 262 L HN 0.470 nan 8.230 nan 0.000 0.432 263 L N -0.334 120.843 121.223 -0.076 0.000 2.042 263 L HA -0.199 4.144 4.340 0.004 0.000 0.210 263 L C 2.773 179.670 176.870 0.045 0.000 1.076 263 L CA 2.241 57.117 54.840 0.060 0.000 0.749 263 L CB -1.004 41.061 42.059 0.010 0.000 0.893 263 L HN 0.623 nan 8.230 nan 0.000 0.432 264 S N -1.489 114.072 115.700 -0.232 0.000 2.399 264 S HA -0.268 4.205 4.470 0.004 0.000 0.231 264 S C 1.861 176.384 174.600 -0.128 0.000 1.022 264 S CA 1.372 59.269 58.200 -0.504 0.000 0.983 264 S CB -0.699 61.900 63.200 -1.002 0.000 0.803 264 S HN 0.704 nan 8.310 nan 0.000 0.480 265 Q N 0.201 119.956 119.800 -0.076 0.000 2.245 265 Q HA 0.204 4.546 4.340 0.004 0.000 0.201 265 Q C 2.097 178.130 176.000 0.055 0.000 0.955 265 Q CA 1.074 56.883 55.803 0.009 0.000 0.870 265 Q CB -0.289 28.453 28.738 0.008 0.000 0.945 265 Q HN 0.629 nan 8.270 nan 0.000 0.461 266 M N -0.154 119.471 119.600 0.041 0.000 2.492 266 M HA -0.014 4.468 4.480 0.004 0.000 0.262 266 M C 0.961 177.284 176.300 0.037 0.000 1.090 266 M CA 0.924 56.262 55.300 0.064 0.000 1.110 266 M CB 0.433 33.070 32.600 0.061 0.000 1.407 266 M HN 0.127 nan 8.290 nan 0.000 0.470 267 L N -1.300 119.919 121.223 -0.006 0.000 2.965 267 L HA 0.203 4.545 4.340 0.004 0.000 0.254 267 L C 0.089 177.016 176.870 0.094 0.000 1.220 267 L CA -0.476 54.270 54.840 -0.157 0.000 1.023 267 L CB -0.515 41.371 42.059 -0.288 0.000 1.355 267 L HN 0.128 nan 8.230 nan 0.000 0.545 268 H N -0.967 118.139 119.070 0.059 0.000 2.928 268 H HA -0.053 4.505 4.556 0.004 0.000 0.338 268 H C 0.723 176.064 175.328 0.021 0.000 1.047 268 H CA 0.702 56.769 56.048 0.031 0.000 1.435 268 H CB 0.621 30.394 29.762 0.018 0.000 1.428 268 H HN 0.024 nan 8.280 nan 0.000 0.590 269 Y N 1.282 121.432 120.300 -0.251 0.000 2.145 269 Y HA -0.176 4.376 4.550 0.003 0.000 0.286 269 Y C 1.314 176.538 175.900 -1.127 0.000 1.145 269 Y CA 1.779 59.566 58.100 -0.522 0.000 1.148 269 Y CB -0.137 38.117 38.460 -0.344 0.000 0.981 269 Y HN 0.660 nan 8.280 nan 0.000 0.507 270 D N 0.492 120.545 120.400 -0.578 0.000 2.346 270 D HA 0.030 4.672 4.640 0.004 0.000 0.260 270 D C -1.995 174.209 176.300 -0.159 0.000 1.252 270 D CA -1.890 51.769 54.000 -0.569 0.000 0.895 270 D CB 1.276 42.054 40.800 -0.037 0.000 1.097 270 D HN 0.050 nan 8.370 nan 0.000 0.489 271 P HA -0.106 nan 4.420 nan 0.000 0.220 271 P C 0.974 178.312 177.300 0.062 0.000 1.148 271 P CA 0.844 63.953 63.100 0.015 0.000 0.803 271 P CB 0.259 32.015 31.700 0.093 0.000 0.782 272 N N -0.531 118.214 118.700 0.074 0.000 2.331 272 N HA -0.096 4.646 4.740 0.004 0.000 0.180 272 N C 1.402 176.933 175.510 0.035 0.000 1.019 272 N CA 1.098 54.189 53.050 0.069 0.000 0.881 272 N CB -0.180 38.361 38.487 0.090 0.000 0.972 272 N HN 0.004 nan 8.380 nan 0.000 0.435 273 K N -0.269 120.144 120.400 0.022 0.000 2.334 273 K HA 0.078 4.400 4.320 0.004 0.000 0.195 273 K C 0.371 176.859 176.600 -0.187 0.000 1.045 273 K CA -0.266 55.956 56.287 -0.108 0.000 1.004 273 K CB 0.370 32.754 32.500 -0.194 0.000 0.837 273 K HN 0.102 nan 8.250 nan 0.000 0.510 274 R N 2.238 122.726 120.500 -0.020 0.000 2.583 274 R HA 0.017 4.359 4.340 0.004 0.000 0.274 274 R C 0.054 176.372 176.300 0.030 0.000 0.998 274 R CA 0.019 56.150 56.100 0.051 0.000 1.081 274 R CB 0.179 30.565 30.300 0.143 0.000 0.940 274 R HN 0.100 nan 8.270 nan 0.000 0.413 275 I N 3.280 123.873 120.570 0.038 0.000 2.813 275 I HA -0.073 4.100 4.170 0.004 0.000 0.287 275 I C 0.322 176.494 176.117 0.090 0.000 1.196 275 I CA 0.477 61.809 61.300 0.054 0.000 1.421 275 I CB 0.756 38.800 38.000 0.072 0.000 1.365 275 I HN 0.831 nan 8.210 nan 0.000 0.591 276 S N 5.696 121.450 115.700 0.090 0.000 2.652 276 S HA 0.457 4.929 4.470 0.004 0.000 0.270 276 S C 1.002 175.679 174.600 0.127 0.000 1.243 276 S CA -0.200 58.068 58.200 0.114 0.000 0.999 276 S CB 1.672 64.928 63.200 0.093 0.000 0.973 276 S HN 0.815 nan 8.310 nan 0.000 0.544 277 A N 1.392 124.303 122.820 0.151 0.000 1.902 277 A HA -0.099 4.224 4.320 0.004 0.000 0.217 277 A C 2.164 179.781 177.584 0.055 0.000 1.181 277 A CA 1.852 53.947 52.037 0.096 0.000 0.623 277 A CB -0.961 18.075 19.000 0.061 0.000 0.818 277 A HN 0.954 nan 8.150 nan 0.000 0.443 278 K N -0.411 120.024 120.400 0.058 0.000 2.026 278 K HA -0.056 4.266 4.320 0.004 0.000 0.208 278 K C 2.136 178.778 176.600 0.070 0.000 1.048 278 K CA 1.208 57.519 56.287 0.040 0.000 0.929 278 K CB -0.329 32.193 32.500 0.037 0.000 0.713 278 K HN 0.355 nan 8.250 nan 0.000 0.439 279 A N 0.888 123.761 122.820 0.088 0.000 1.933 279 A HA -0.065 4.257 4.320 0.004 0.000 0.218 279 A C 2.273 179.960 177.584 0.171 0.000 1.175 279 A CA 1.719 53.822 52.037 0.110 0.000 0.628 279 A CB -0.692 18.364 19.000 0.093 0.000 0.814 279 A HN 0.478 nan 8.150 nan 0.000 0.444 280 A N -0.239 122.689 122.820 0.180 0.000 1.969 280 A HA 0.004 4.326 4.320 0.004 0.000 0.218 280 A C 2.065 179.884 177.584 0.392 0.000 1.169 280 A CA 1.320 53.524 52.037 0.277 0.000 0.635 280 A CB -0.556 18.577 19.000 0.222 0.000 0.810 280 A HN 0.470 nan 8.150 nan 0.000 0.445 281 L N -0.994 120.351 121.223 0.203 0.000 2.265 281 L HA -0.163 4.179 4.340 0.004 0.000 0.215 281 L C 2.656 179.729 176.870 0.339 0.000 1.117 281 L CA 0.902 55.830 54.840 0.146 0.000 0.782 281 L CB -0.282 41.749 42.059 -0.045 0.000 0.914 281 L HN 0.439 nan 8.230 nan 0.000 0.441 282 A N -2.364 120.629 122.820 0.290 0.000 2.275 282 A HA -0.037 4.285 4.320 0.004 0.000 0.212 282 A C 0.924 178.678 177.584 0.283 0.000 1.201 282 A CA -0.167 52.020 52.037 0.248 0.000 0.843 282 A CB -0.541 18.548 19.000 0.149 0.000 0.873 282 A HN 0.299 nan 8.150 nan 0.000 0.492 283 H N 1.311 120.567 119.070 0.310 0.000 2.897 283 H HA 0.075 4.633 4.556 0.004 0.000 0.347 283 H C -1.531 173.917 175.328 0.199 0.000 1.068 283 H CA -0.924 55.262 56.048 0.230 0.000 1.426 283 H CB 1.227 31.122 29.762 0.221 0.000 1.410 283 H HN 0.086 nan 8.280 nan 0.000 0.597 284 P HA -0.187 nan 4.420 nan 0.000 0.221 284 P C 1.536 178.939 177.300 0.172 0.000 1.145 284 P CA 0.746 63.863 63.100 0.029 0.000 0.795 284 P CB -0.243 31.398 31.700 -0.099 0.000 0.775 285 F N 0.502 120.580 119.950 0.213 0.000 2.236 285 F HA -0.147 4.382 4.527 0.003 0.000 0.302 285 F C 1.369 176.978 175.800 -0.317 0.000 1.073 285 F CA 1.320 59.240 58.000 -0.134 0.000 1.336 285 F CB -0.684 38.058 39.000 -0.430 0.000 1.040 285 F HN -0.244 nan 8.300 nan 0.000 0.507 286 F N -0.112 119.862 119.950 0.040 0.000 2.660 286 F HA 0.129 4.658 4.527 0.003 0.000 0.302 286 F C 2.201 177.858 175.800 -0.239 0.000 1.103 286 F CA -0.017 57.851 58.000 -0.220 0.000 1.340 286 F CB -0.939 37.985 39.000 -0.126 0.000 1.048 286 F HN 0.054 nan 8.300 nan 0.000 0.551 287 Q N 1.431 121.218 119.800 -0.022 0.000 2.135 287 Q HA -0.205 4.137 4.340 0.004 0.000 0.204 287 Q C 0.635 176.581 176.000 -0.092 0.000 0.981 287 Q CA 2.008 57.788 55.803 -0.038 0.000 0.856 287 Q CB -0.158 28.566 28.738 -0.024 0.000 0.902 287 Q HN 0.489 nan 8.270 nan 0.000 0.425 288 D N -0.206 120.110 120.400 -0.140 0.000 2.525 288 D HA 0.053 4.696 4.640 0.004 0.000 0.229 288 D C 0.183 176.373 176.300 -0.183 0.000 1.202 288 D CA -0.360 53.555 54.000 -0.141 0.000 0.828 288 D CB -0.203 40.522 40.800 -0.126 0.000 1.008 288 D HN -0.024 nan 8.370 nan 0.000 0.493 289 V N 1.342 121.116 119.914 -0.233 0.000 2.655 289 V HA 0.404 4.526 4.120 0.004 0.000 0.300 289 V C 0.373 176.338 176.094 -0.215 0.000 1.044 289 V CA 0.690 62.823 62.300 -0.278 0.000 1.095 289 V CB 0.836 32.347 31.823 -0.519 0.000 0.952 289 V HN 0.603 nan 8.190 nan 0.000 0.485 290 T N 3.201 117.662 114.554 -0.154 0.000 2.693 290 T HA 0.504 4.856 4.350 0.004 0.000 0.278 290 T C -0.530 174.133 174.700 -0.063 0.000 0.994 290 T CA -0.845 61.196 62.100 -0.097 0.000 1.033 290 T CB 1.587 70.409 68.868 -0.077 0.000 1.342 290 T HN 0.627 nan 8.240 nan 0.000 0.538 291 K N 1.852 122.231 120.400 -0.036 0.000 2.679 291 K HA 0.435 4.757 4.320 0.004 0.000 0.188 291 K C -2.679 173.905 176.600 -0.027 0.000 1.055 291 K CA -1.644 54.634 56.287 -0.014 0.000 1.006 291 K CB 0.358 32.868 32.500 0.016 0.000 1.317 291 K HN 0.407 nan 8.250 nan 0.000 0.584 292 P HA 0.017 nan 4.420 nan 0.000 0.272 292 P C -0.711 176.561 177.300 -0.047 0.000 1.230 292 P CA -0.678 62.391 63.100 -0.051 0.000 0.788 292 P CB 0.783 32.441 31.700 -0.069 0.000 0.949 293 V N -1.042 118.857 119.914 -0.025 0.000 2.532 293 V HA 0.611 4.733 4.120 0.004 0.000 0.295 293 V C -1.922 174.169 176.094 -0.005 0.000 1.041 293 V CA -1.848 60.445 62.300 -0.013 0.000 0.926 293 V CB 0.459 32.282 31.823 -0.000 0.000 0.992 293 V HN 0.496 nan 8.190 nan 0.000 0.457 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.132 63.100 0.053 0.000 0.800 294 P CB 0.000 31.629 31.700 -0.119 0.000 0.726