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 1ste_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPTPDE LHKSSEFTGT MGNMKYLYDD HYVSATKVMS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKDN DATA SEQUENCE VGKVTGGKTc MYGGITKHEG NHFDNGNLQN VLIRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.612 176.600 0.020 0.000 1.382 1 E CA 0.000 56.403 56.400 0.006 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 S N 0.639 116.363 115.700 0.039 0.000 2.579 2 S HA 0.398 4.868 4.470 0.001 0.000 0.275 2 S C 0.267 174.909 174.600 0.069 0.000 1.345 2 S CA 0.481 58.723 58.200 0.070 0.000 1.031 2 S CB 0.775 64.018 63.200 0.071 0.000 0.892 2 S HN 0.591 nan 8.310 nan 0.000 0.529 3 Q N 3.845 123.708 119.800 0.105 0.000 2.278 3 Q HA 0.437 4.777 4.340 0.001 0.000 0.257 3 Q C -2.332 173.771 176.000 0.171 0.000 0.928 3 Q CA -2.158 53.708 55.803 0.105 0.000 0.932 3 Q CB 0.974 29.749 28.738 0.062 0.000 1.221 3 Q HN 0.429 nan 8.270 nan 0.000 0.434 4 P HA 0.054 nan 4.420 nan 0.000 0.271 4 P C -0.808 176.608 177.300 0.194 0.000 1.218 4 P CA -0.192 62.985 63.100 0.128 0.000 0.780 4 P CB 0.717 32.464 31.700 0.078 0.000 0.901 5 D N 2.593 122.990 120.400 -0.005 0.000 2.390 5 D HA 0.091 4.732 4.640 0.001 0.000 0.236 5 D C -1.974 174.069 176.300 -0.429 0.000 1.189 5 D CA -0.590 53.229 54.000 -0.301 0.000 0.887 5 D CB -0.908 39.703 40.800 -0.314 0.000 1.198 5 D HN 0.255 nan 8.370 nan 0.000 0.444 6 P HA 0.060 nan 4.420 nan 0.000 0.267 6 P C -0.359 176.685 177.300 -0.428 0.000 1.205 6 P CA -0.081 62.485 63.100 -0.889 0.000 0.765 6 P CB 0.289 31.058 31.700 -1.552 0.000 0.828 7 T N 1.318 115.747 114.554 -0.208 0.000 2.868 7 T HA 0.211 4.562 4.350 0.001 0.000 0.292 7 T C -1.751 172.870 174.700 -0.131 0.000 1.028 7 T CA -1.596 60.428 62.100 -0.126 0.000 1.059 7 T CB 0.215 69.054 68.868 -0.049 0.000 0.991 7 T HN 0.152 nan 8.240 nan 0.000 0.531 8 P HA -0.140 nan 4.420 nan 0.000 0.215 8 P C 1.220 178.501 177.300 -0.031 0.000 1.157 8 P CA 1.324 64.386 63.100 -0.062 0.000 0.874 8 P CB -0.065 31.614 31.700 -0.036 0.000 0.790 9 D N -0.212 120.180 120.400 -0.013 0.000 2.363 9 D HA -0.147 4.494 4.640 0.001 0.000 0.226 9 D C 1.363 177.682 176.300 0.032 0.000 1.020 9 D CA 0.656 54.665 54.000 0.016 0.000 0.892 9 D CB -0.744 40.068 40.800 0.021 0.000 0.900 9 D HN 0.429 nan 8.370 nan 0.000 0.531 10 E N 0.167 120.375 120.200 0.013 0.000 2.452 10 E HA 0.081 4.432 4.350 0.001 0.000 0.197 10 E C 0.603 177.226 176.600 0.039 0.000 1.022 10 E CA -0.363 56.066 56.400 0.048 0.000 0.890 10 E CB -0.020 29.722 29.700 0.071 0.000 0.918 10 E HN 0.180 nan 8.360 nan 0.000 0.496 11 L N 2.758 123.977 121.223 -0.007 0.000 2.380 11 L HA 0.231 4.572 4.340 0.001 0.000 0.273 11 L C 0.184 177.119 176.870 0.108 0.000 1.138 11 L CA -0.485 54.349 54.840 -0.010 0.000 0.832 11 L CB 0.439 42.480 42.059 -0.030 0.000 1.124 11 L HN 0.203 nan 8.230 nan 0.000 0.454 12 H N 2.688 121.852 119.070 0.156 0.000 2.928 12 H HA 0.103 4.660 4.556 0.001 0.000 0.338 12 H C -0.488 174.918 175.328 0.129 0.000 1.047 12 H CA -0.104 56.029 56.048 0.142 0.000 1.435 12 H CB 0.619 30.472 29.762 0.152 0.000 1.428 12 H HN 0.417 nan 8.280 nan 0.000 0.590 13 K N 1.316 121.865 120.400 0.249 0.000 2.206 13 K HA 0.091 4.412 4.320 0.001 0.000 0.264 13 K C 0.830 177.538 176.600 0.180 0.000 0.967 13 K CA -0.394 56.002 56.287 0.182 0.000 0.844 13 K CB 1.669 34.254 32.500 0.141 0.000 1.099 13 K HN 0.663 nan 8.250 nan 0.000 0.441 14 S N 0.638 116.441 115.700 0.173 0.000 2.419 14 S HA -0.157 4.314 4.470 0.001 0.000 0.233 14 S C 1.525 176.226 174.600 0.169 0.000 1.016 14 S CA 1.225 59.534 58.200 0.182 0.000 0.974 14 S CB -0.134 63.169 63.200 0.171 0.000 0.786 14 S HN 0.482 nan 8.310 nan 0.000 0.492 15 S N 2.294 118.070 115.700 0.126 0.000 2.399 15 S HA -0.087 4.384 4.470 0.001 0.000 0.231 15 S C 1.650 176.302 174.600 0.087 0.000 1.022 15 S CA 1.305 59.559 58.200 0.090 0.000 0.983 15 S CB -0.343 62.901 63.200 0.073 0.000 0.803 15 S HN 0.728 nan 8.310 nan 0.000 0.480 16 E N -0.210 120.061 120.200 0.117 0.000 2.489 16 E HA 0.085 4.436 4.350 0.001 0.000 0.193 16 E C -0.331 176.357 176.600 0.148 0.000 1.057 16 E CA -0.097 56.369 56.400 0.109 0.000 0.866 16 E CB 0.101 29.867 29.700 0.109 0.000 0.916 16 E HN 0.405 nan 8.360 nan 0.000 0.500 17 F N 2.169 122.122 119.950 0.005 0.000 2.385 17 F HA 0.128 4.655 4.527 0.001 0.000 0.360 17 F C 1.026 176.813 175.800 -0.020 0.000 1.122 17 F CA -0.655 57.336 58.000 -0.016 0.000 1.090 17 F CB 1.071 40.046 39.000 -0.042 0.000 1.150 17 F HN -0.222 nan 8.300 nan 0.000 0.472 18 T N 1.649 115.865 114.554 -0.564 0.000 3.069 18 T HA 0.364 4.714 4.350 0.001 0.000 0.252 18 T C 1.005 175.280 174.700 -0.708 0.000 1.053 18 T CA 0.146 61.959 62.100 -0.478 0.000 0.964 18 T CB -0.380 68.347 68.868 -0.235 0.000 1.005 18 T HN 0.610 nan 8.240 nan 0.000 0.532 19 G N 1.133 109.026 108.800 -1.513 0.000 2.516 19 G HA2 0.414 4.375 3.960 0.001 0.000 0.276 19 G HA3 0.414 4.375 3.960 0.001 0.000 0.276 19 G C -0.349 174.161 174.900 -0.649 0.000 1.390 19 G CA -0.296 44.178 45.100 -1.043 0.000 1.050 19 G HN 0.353 nan 8.290 nan 0.000 0.519 20 T N -0.815 113.589 114.554 -0.249 0.000 2.728 20 T HA 0.253 4.604 4.350 0.001 0.000 0.296 20 T C 1.378 176.002 174.700 -0.127 0.000 0.940 20 T CA -0.412 61.523 62.100 -0.276 0.000 1.013 20 T CB 0.713 69.317 68.868 -0.441 0.000 0.912 20 T HN 0.316 nan 8.240 nan 0.000 0.484 21 M N 4.942 124.476 119.600 -0.110 0.000 2.435 21 M HA 0.151 4.632 4.480 0.001 0.000 0.262 21 M C 2.083 178.246 176.300 -0.227 0.000 1.065 21 M CA 1.676 56.916 55.300 -0.100 0.000 1.076 21 M CB -0.845 31.755 32.600 -0.001 0.000 1.403 21 M HN 0.792 nan 8.290 nan 0.000 0.454 22 G N -0.136 108.446 108.800 -0.363 0.000 2.470 22 G HA2 -0.233 3.728 3.960 0.001 0.000 0.220 22 G HA3 -0.233 3.728 3.960 0.001 0.000 0.220 22 G C 1.460 176.326 174.900 -0.056 0.000 1.121 22 G CA 0.845 45.833 45.100 -0.186 0.000 0.766 22 G HN 0.543 nan 8.290 nan 0.000 0.553 23 N N -0.156 118.480 118.700 -0.107 0.000 2.309 23 N HA -0.074 4.667 4.740 0.001 0.000 0.182 23 N C 2.054 177.577 175.510 0.022 0.000 1.018 23 N CA 1.253 54.331 53.050 0.045 0.000 0.876 23 N CB -0.078 38.526 38.487 0.194 0.000 0.972 23 N HN 0.357 nan 8.380 nan 0.000 0.434 24 M N 1.551 120.918 119.600 -0.389 0.000 2.248 24 M HA -0.005 4.475 4.480 0.001 0.000 0.265 24 M C 1.971 178.087 176.300 -0.306 0.000 1.079 24 M CA 1.440 56.370 55.300 -0.618 0.000 1.150 24 M CB -0.177 31.673 32.600 -1.249 0.000 1.366 24 M HN -0.174 nan 8.290 nan 0.000 0.433 25 K N -1.079 119.200 120.400 -0.202 0.000 2.103 25 K HA -0.256 4.065 4.320 0.001 0.000 0.207 25 K C 2.129 178.835 176.600 0.176 0.000 1.048 25 K CA 1.863 58.223 56.287 0.122 0.000 0.930 25 K CB -0.621 32.001 32.500 0.203 0.000 0.716 25 K HN 0.483 nan 8.250 nan 0.000 0.444 26 Y N 1.156 121.458 120.300 0.004 0.000 2.151 26 Y HA -0.242 4.309 4.550 0.001 0.000 0.284 26 Y C 1.593 177.337 175.900 -0.259 0.000 1.166 26 Y CA 1.365 59.425 58.100 -0.066 0.000 1.163 26 Y CB -0.246 38.178 38.460 -0.060 0.000 0.974 26 Y HN 0.046 nan 8.280 nan 0.000 0.511 27 L N -0.933 120.110 121.223 -0.300 0.000 2.353 27 L HA -0.182 4.159 4.340 0.001 0.000 0.220 27 L C 1.037 177.637 176.870 -0.450 0.000 1.133 27 L CA 1.609 56.160 54.840 -0.482 0.000 0.798 27 L CB -1.248 40.627 42.059 -0.308 0.000 0.922 27 L HN 0.377 nan 8.230 nan 0.000 0.445 28 Y N -3.100 117.278 120.300 0.130 0.000 2.499 28 Y HA 0.241 4.792 4.550 0.001 0.000 0.253 28 Y C 0.601 176.649 175.900 0.246 0.000 1.105 28 Y CA -1.336 56.920 58.100 0.261 0.000 1.240 28 Y CB 0.336 38.999 38.460 0.339 0.000 1.289 28 Y HN -0.048 nan 8.280 nan 0.000 0.534 29 D N 1.659 122.232 120.400 0.288 0.000 2.422 29 D HA 0.093 4.733 4.640 0.001 0.000 0.227 29 D C -0.369 176.068 176.300 0.230 0.000 1.190 29 D CA 0.197 54.344 54.000 0.245 0.000 0.905 29 D CB -0.140 40.783 40.800 0.204 0.000 1.034 29 D HN 0.162 nan 8.370 nan 0.000 0.507 30 D N 2.691 123.256 120.400 0.275 0.000 2.735 30 D HA -0.305 4.336 4.640 0.001 0.000 0.235 30 D C -1.354 175.100 176.300 0.256 0.000 1.175 30 D CA 1.000 55.175 54.000 0.292 0.000 0.683 30 D CB -1.293 39.629 40.800 0.204 0.000 1.008 30 D HN 0.607 nan 8.370 nan 0.000 0.416 31 H N 0.975 120.152 119.070 0.180 0.000 3.013 31 H HA 0.558 5.115 4.556 0.001 0.000 0.326 31 H C -1.140 174.248 175.328 0.101 0.000 0.973 31 H CA -0.592 55.450 56.048 -0.011 0.000 1.369 31 H CB 0.489 30.147 29.762 -0.173 0.000 1.598 31 H HN 0.187 nan 8.280 nan 0.000 0.518 32 Y N 1.480 121.537 120.300 -0.405 0.000 2.687 32 Y HA 0.491 5.041 4.550 0.001 0.000 0.338 32 Y C -2.304 173.338 175.900 -0.430 0.000 1.189 32 Y CA -1.337 56.496 58.100 -0.444 0.000 1.097 32 Y CB 0.113 38.275 38.460 -0.496 0.000 1.342 32 Y HN 0.292 nan 8.280 nan 0.000 0.461 33 V N 2.323 122.046 119.914 -0.319 0.000 2.472 33 V HA 0.723 4.844 4.120 0.001 0.000 0.290 33 V C -0.401 175.576 176.094 -0.195 0.000 1.037 33 V CA -0.273 61.880 62.300 -0.244 0.000 0.908 33 V CB 1.452 33.108 31.823 -0.278 0.000 0.985 33 V HN 0.813 nan 8.190 nan 0.000 0.454 34 S N 3.055 118.708 115.700 -0.078 0.000 2.571 34 S HA 0.889 5.360 4.470 0.001 0.000 0.284 34 S C -0.757 173.856 174.600 0.022 0.000 1.128 34 S CA 0.074 58.276 58.200 0.003 0.000 0.970 34 S CB 1.514 64.812 63.200 0.162 0.000 1.039 34 S HN 1.251 nan 8.310 nan 0.000 0.485 35 A N 2.968 125.798 122.820 0.017 0.000 2.549 35 A HA 0.818 5.139 4.320 0.001 0.000 0.297 35 A C -0.833 176.761 177.584 0.016 0.000 1.061 35 A CA -0.647 51.390 52.037 -0.000 0.000 0.690 35 A CB 1.911 20.876 19.000 -0.059 0.000 1.287 35 A HN 0.622 nan 8.150 nan 0.000 0.402 36 T N 1.652 116.215 114.554 0.016 0.000 2.841 36 T HA 0.526 4.876 4.350 0.001 0.000 0.285 36 T C -0.615 174.064 174.700 -0.036 0.000 0.991 36 T CA -0.419 61.694 62.100 0.021 0.000 0.966 36 T CB 0.871 69.755 68.868 0.027 0.000 0.962 36 T HN 0.730 nan 8.240 nan 0.000 0.438 37 K N 0.755 121.117 120.400 -0.064 0.000 3.244 37 K HA -0.122 4.199 4.320 0.001 0.000 0.270 37 K C 0.042 176.623 176.600 -0.031 0.000 1.016 37 K CA 0.232 56.437 56.287 -0.136 0.000 0.754 37 K CB -1.896 30.419 32.500 -0.309 0.000 1.326 37 K HN 0.510 nan 8.250 nan 0.000 0.465 38 V N -2.754 117.178 119.914 0.030 0.000 2.994 38 V HA 0.774 4.895 4.120 0.001 0.000 0.318 38 V C 0.097 176.323 176.094 0.221 0.000 1.085 38 V CA -1.123 61.245 62.300 0.114 0.000 0.998 38 V CB 2.231 34.135 31.823 0.135 0.000 1.063 38 V HN 0.327 nan 8.190 nan 0.000 0.447 39 M N 2.667 122.418 119.600 0.251 0.000 2.446 39 M HA 0.526 5.007 4.480 0.001 0.000 0.294 39 M C 0.052 176.357 176.300 0.008 0.000 1.158 39 M CA -0.416 55.001 55.300 0.194 0.000 0.899 39 M CB 2.373 35.023 32.600 0.083 0.000 1.687 39 M HN 1.176 nan 8.290 nan 0.000 0.455 40 S N 2.480 117.985 115.700 -0.325 0.000 2.568 40 S HA 0.206 4.677 4.470 0.001 0.000 0.282 40 S C 0.496 174.899 174.600 -0.328 0.000 1.338 40 S CA -0.126 57.602 58.200 -0.787 0.000 1.045 40 S CB 0.678 63.418 63.200 -0.766 0.000 0.873 40 S HN 0.845 nan 8.310 nan 0.000 0.516 41 V N -1.996 117.745 119.914 -0.289 0.000 3.556 41 V HA 0.485 4.606 4.120 0.001 0.000 0.287 41 V C 0.023 176.055 176.094 -0.103 0.000 1.422 41 V CA 0.393 62.614 62.300 -0.133 0.000 1.038 41 V CB -0.561 31.221 31.823 -0.069 0.000 0.850 41 V HN 0.882 nan 8.190 nan 0.000 0.437 42 D N -0.606 119.710 120.400 -0.140 0.000 2.769 42 D HA 0.475 5.116 4.640 0.001 0.000 0.309 42 D C -1.530 174.713 176.300 -0.096 0.000 1.315 42 D CA -0.463 53.491 54.000 -0.077 0.000 0.780 42 D CB 1.951 42.737 40.800 -0.023 0.000 1.312 42 D HN 0.247 nan 8.370 nan 0.000 0.437 43 K N 0.284 120.664 120.400 -0.032 0.000 2.512 43 K HA 0.428 4.749 4.320 0.001 0.000 0.263 43 K C -0.590 176.066 176.600 0.094 0.000 0.966 43 K CA -0.690 55.583 56.287 -0.023 0.000 0.851 43 K CB 2.244 34.719 32.500 -0.041 0.000 1.395 43 K HN 0.250 nan 8.250 nan 0.000 0.440 44 F N 1.177 121.071 119.950 -0.093 0.000 2.515 44 F HA 0.409 4.937 4.527 0.001 0.000 0.267 44 F C -0.128 175.646 175.800 -0.044 0.000 0.923 44 F CA 0.245 58.224 58.000 -0.035 0.000 1.107 44 F CB 0.090 39.086 39.000 -0.008 0.000 1.175 44 F HN 0.284 nan 8.300 nan 0.000 0.742 45 L N 0.234 121.190 121.223 -0.445 0.000 2.448 45 L HA 0.441 4.782 4.340 0.001 0.000 0.258 45 L C 1.698 178.426 176.870 -0.236 0.000 1.104 45 L CA -0.177 54.393 54.840 -0.449 0.000 0.800 45 L CB 0.794 42.587 42.059 -0.443 0.000 1.241 45 L HN 0.245 nan 8.230 nan 0.000 0.472 46 A N -0.367 122.395 122.820 -0.096 0.000 2.019 46 A HA -0.165 4.156 4.320 0.001 0.000 0.219 46 A C 1.573 179.170 177.584 0.022 0.000 1.164 46 A CA 1.336 53.365 52.037 -0.013 0.000 0.644 46 A CB -0.716 18.306 19.000 0.037 0.000 0.805 46 A HN 0.862 nan 8.150 nan 0.000 0.449 47 H N -0.449 118.610 119.070 -0.018 0.000 2.520 47 H HA 0.295 4.851 4.556 0.001 0.000 0.284 47 H C -0.904 174.442 175.328 0.028 0.000 1.037 47 H CA 0.172 56.229 56.048 0.014 0.000 1.168 47 H CB -0.565 29.213 29.762 0.027 0.000 1.497 47 H HN 0.594 nan 8.280 nan 0.000 0.547 48 D N 0.409 120.624 120.400 -0.308 0.000 2.450 48 D HA 0.575 5.216 4.640 0.001 0.000 0.238 48 D C -0.616 175.610 176.300 -0.123 0.000 1.020 48 D CA -0.889 52.983 54.000 -0.213 0.000 1.010 48 D CB 1.915 42.537 40.800 -0.296 0.000 1.342 48 D HN 0.111 nan 8.370 nan 0.000 0.530 49 L N -0.156 121.003 121.223 -0.105 0.000 2.422 49 L HA 0.539 4.880 4.340 0.001 0.000 0.264 49 L C -0.859 175.884 176.870 -0.211 0.000 0.984 49 L CA -1.008 53.743 54.840 -0.148 0.000 0.819 49 L CB 2.102 44.114 42.059 -0.078 0.000 1.330 49 L HN 0.406 nan 8.230 nan 0.000 0.410 50 I N 1.741 122.118 120.570 -0.322 0.000 2.433 50 I HA 0.425 4.596 4.170 0.001 0.000 0.292 50 I C -1.193 174.706 176.117 -0.363 0.000 1.001 50 I CA -0.516 60.610 61.300 -0.290 0.000 1.119 50 I CB 1.667 39.526 38.000 -0.234 0.000 1.289 50 I HN 0.375 nan 8.210 nan 0.000 0.438 51 Y N 3.217 123.454 120.300 -0.104 0.000 2.524 51 Y HA 0.346 4.897 4.550 0.001 0.000 0.344 51 Y C -0.001 175.895 175.900 -0.007 0.000 1.012 51 Y CA -0.895 57.177 58.100 -0.046 0.000 1.068 51 Y CB 1.399 39.828 38.460 -0.052 0.000 1.249 51 Y HN 0.426 nan 8.280 nan 0.000 0.468 52 N N 2.656 121.457 118.700 0.168 0.000 2.521 52 N HA 0.469 5.209 4.740 0.001 0.000 0.236 52 N C -1.480 174.115 175.510 0.141 0.000 1.067 52 N CA 0.010 53.137 53.050 0.128 0.000 0.939 52 N CB 0.274 38.812 38.487 0.084 0.000 1.201 52 N HN 0.372 nan 8.380 nan 0.000 0.511 53 I N 1.506 122.175 120.570 0.165 0.000 2.512 53 I HA 0.255 4.425 4.170 0.001 0.000 0.287 53 I C -0.517 175.748 176.117 0.247 0.000 1.069 53 I CA -0.650 60.750 61.300 0.167 0.000 1.056 53 I CB 1.741 39.830 38.000 0.147 0.000 1.229 53 I HN 0.333 nan 8.210 nan 0.000 0.429 54 S N 3.023 118.778 115.700 0.093 0.000 2.532 54 S HA 0.572 5.043 4.470 0.001 0.000 0.301 54 S C -1.059 173.369 174.600 -0.285 0.000 1.083 54 S CA -1.013 57.126 58.200 -0.103 0.000 1.025 54 S CB 1.925 65.076 63.200 -0.082 0.000 1.056 54 S HN 0.600 nan 8.310 nan 0.000 0.494 55 D N 0.690 120.663 120.400 -0.712 0.000 2.249 55 D HA 0.217 4.858 4.640 0.001 0.000 0.246 55 D C 0.634 176.759 176.300 -0.291 0.000 1.114 55 D CA -0.771 52.922 54.000 -0.512 0.000 0.854 55 D CB 1.544 41.926 40.800 -0.696 0.000 1.132 55 D HN 0.628 nan 8.370 nan 0.000 0.461 56 K N 2.024 122.322 120.400 -0.171 0.000 2.002 56 K HA -0.125 4.196 4.320 0.001 0.000 0.209 56 K C 0.299 176.834 176.600 -0.108 0.000 1.048 56 K CA 0.719 56.939 56.287 -0.111 0.000 0.930 56 K CB 0.162 32.621 32.500 -0.068 0.000 0.714 56 K HN 0.205 nan 8.250 nan 0.000 0.438 57 K N 1.438 121.773 120.400 -0.108 0.000 2.379 57 K HA 0.021 4.342 4.320 0.001 0.000 0.284 57 K C 0.843 177.384 176.600 -0.098 0.000 1.044 57 K CA 0.231 56.467 56.287 -0.084 0.000 0.974 57 K CB 0.847 33.304 32.500 -0.071 0.000 0.962 57 K HN 0.290 nan 8.250 nan 0.000 0.474 58 L N 1.756 122.938 121.223 -0.068 0.000 4.235 58 L HA -0.354 3.986 4.340 0.001 0.000 0.385 58 L C 0.237 177.056 176.870 -0.084 0.000 0.733 58 L CA 1.273 56.078 54.840 -0.058 0.000 2.629 58 L CB -1.189 40.852 42.059 -0.030 0.000 1.001 58 L HN 0.732 nan 8.230 nan 0.000 0.662 59 K N -0.175 120.140 120.400 -0.140 0.000 3.077 59 K HA -0.209 4.112 4.320 0.001 0.000 0.264 59 K C 0.691 177.206 176.600 -0.141 0.000 1.008 59 K CA 0.982 57.171 56.287 -0.164 0.000 0.740 59 K CB -1.793 30.646 32.500 -0.101 0.000 1.273 59 K HN 0.588 nan 8.250 nan 0.000 0.477 60 N N -0.052 118.555 118.700 -0.154 0.000 2.457 60 N HA -0.071 4.670 4.740 0.001 0.000 0.180 60 N C 0.529 176.139 175.510 0.168 0.000 1.050 60 N CA 1.065 54.126 53.050 0.019 0.000 0.906 60 N CB -0.023 38.573 38.487 0.181 0.000 0.968 60 N HN 0.628 nan 8.380 nan 0.000 0.445 61 Y N -2.777 117.567 120.300 0.073 0.000 2.641 61 Y HA 0.339 4.890 4.550 0.001 0.000 0.333 61 Y C -0.417 175.506 175.900 0.039 0.000 1.174 61 Y CA -1.347 56.798 58.100 0.075 0.000 1.057 61 Y CB 0.471 38.996 38.460 0.108 0.000 1.322 61 Y HN -0.194 nan 8.280 nan 0.000 0.457 62 D N -0.264 120.286 120.400 0.250 0.000 2.502 62 D HA 0.207 4.847 4.640 0.001 0.000 0.232 62 D C -0.568 175.866 176.300 0.222 0.000 1.137 62 D CA -0.025 54.073 54.000 0.163 0.000 0.827 62 D CB 0.923 41.769 40.800 0.076 0.000 1.141 62 D HN 0.538 nan 8.370 nan 0.000 0.517 63 K N 0.649 121.215 120.400 0.277 0.000 2.468 63 K HA 0.564 4.885 4.320 0.001 0.000 0.252 63 K C -1.468 175.259 176.600 0.211 0.000 0.932 63 K CA -0.751 55.685 56.287 0.249 0.000 0.794 63 K CB 3.491 36.175 32.500 0.306 0.000 1.241 63 K HN -0.185 nan 8.250 nan 0.000 0.428 64 V N 2.830 122.777 119.914 0.054 0.000 2.487 64 V HA 0.367 4.488 4.120 0.001 0.000 0.298 64 V C -0.598 175.320 176.094 -0.293 0.000 1.028 64 V CA -0.867 61.338 62.300 -0.158 0.000 0.860 64 V CB 1.703 33.412 31.823 -0.191 0.000 0.991 64 V HN 0.627 nan 8.190 nan 0.000 0.427 65 K N 2.417 122.466 120.400 -0.584 0.000 2.235 65 K HA 0.594 4.915 4.320 0.001 0.000 0.266 65 K C -0.732 175.624 176.600 -0.408 0.000 0.980 65 K CA -0.217 55.657 56.287 -0.688 0.000 0.849 65 K CB 1.656 33.404 32.500 -1.254 0.000 1.098 65 K HN 0.745 nan 8.250 nan 0.000 0.445 66 T N 3.108 117.525 114.554 -0.227 0.000 2.792 66 T HA 0.255 4.606 4.350 0.001 0.000 0.280 66 T C -1.035 173.595 174.700 -0.117 0.000 0.990 66 T CA -0.579 61.422 62.100 -0.164 0.000 0.960 66 T CB 0.902 69.729 68.868 -0.068 0.000 0.939 66 T HN 0.629 nan 8.240 nan 0.000 0.439 67 E N 3.846 123.969 120.200 -0.127 0.000 2.216 67 E HA 0.495 4.846 4.350 0.001 0.000 0.279 67 E C -0.513 176.233 176.600 0.244 0.000 0.997 67 E CA -0.522 55.905 56.400 0.044 0.000 0.817 67 E CB 1.451 31.218 29.700 0.111 0.000 1.096 67 E HN 0.535 nan 8.360 nan 0.000 0.393 68 L N 2.714 124.096 121.223 0.265 0.000 2.304 68 L HA 0.227 4.568 4.340 0.001 0.000 0.268 68 L C 1.092 178.112 176.870 0.250 0.000 1.010 68 L CA -0.677 54.306 54.840 0.239 0.000 0.813 68 L CB 0.679 42.852 42.059 0.191 0.000 1.315 68 L HN 0.517 nan 8.230 nan 0.000 0.445 69 L N 1.027 122.335 121.223 0.142 0.000 2.043 69 L HA -0.117 4.223 4.340 0.001 0.000 0.212 69 L C 0.648 177.530 176.870 0.019 0.000 1.075 69 L CA 1.756 56.630 54.840 0.056 0.000 0.752 69 L CB -0.547 41.525 42.059 0.021 0.000 0.891 69 L HN 0.912 nan 8.230 nan 0.000 0.432 70 N N -3.469 115.273 118.700 0.071 0.000 3.243 70 N HA 0.080 4.820 4.740 0.001 0.000 0.280 70 N C 0.063 175.639 175.510 0.111 0.000 1.545 70 N CA -0.416 52.666 53.050 0.053 0.000 0.854 70 N CB 0.665 39.156 38.487 0.007 0.000 1.612 70 N HN -0.203 nan 8.380 nan 0.000 0.577 71 E N 0.435 120.683 120.200 0.079 0.000 2.150 71 E HA -0.100 4.251 4.350 0.001 0.000 0.193 71 E C 0.605 177.230 176.600 0.042 0.000 0.985 71 E CA 1.422 57.863 56.400 0.068 0.000 0.814 71 E CB -0.141 29.583 29.700 0.040 0.000 0.752 71 E HN 0.435 nan 8.360 nan 0.000 0.466 72 D N 0.298 120.713 120.400 0.025 0.000 2.117 72 D HA -0.116 4.525 4.640 0.001 0.000 0.198 72 D C 1.986 178.286 176.300 0.001 0.000 0.982 72 D CA 0.734 54.735 54.000 0.002 0.000 0.828 72 D CB -0.155 40.639 40.800 -0.011 0.000 0.967 72 D HN 0.189 nan 8.370 nan 0.000 0.464 73 L N 0.763 122.014 121.223 0.045 0.000 2.056 73 L HA -0.133 4.207 4.340 0.001 0.000 0.207 73 L C 2.545 179.511 176.870 0.161 0.000 1.078 73 L CA 0.997 55.897 54.840 0.100 0.000 0.749 73 L CB -0.301 41.860 42.059 0.170 0.000 0.901 73 L HN -0.026 nan 8.230 nan 0.000 0.433 74 A N -0.215 122.686 122.820 0.135 0.000 1.902 74 A HA -0.266 4.055 4.320 0.001 0.000 0.217 74 A C 2.356 179.987 177.584 0.079 0.000 1.181 74 A CA 1.922 54.034 52.037 0.125 0.000 0.623 74 A CB -0.418 18.629 19.000 0.078 0.000 0.818 74 A HN 0.290 nan 8.150 nan 0.000 0.443 75 K N -0.265 120.153 120.400 0.030 0.000 2.057 75 K HA -0.175 4.145 4.320 0.001 0.000 0.207 75 K C 2.213 178.788 176.600 -0.042 0.000 1.049 75 K CA 1.727 58.011 56.287 -0.006 0.000 0.931 75 K CB -0.167 32.323 32.500 -0.017 0.000 0.714 75 K HN 0.472 nan 8.250 nan 0.000 0.440 76 K N -0.423 119.912 120.400 -0.108 0.000 2.103 76 K HA -0.187 4.134 4.320 0.001 0.000 0.207 76 K C 1.289 177.691 176.600 -0.330 0.000 1.048 76 K CA 1.633 57.752 56.287 -0.280 0.000 0.930 76 K CB -0.025 32.191 32.500 -0.472 0.000 0.716 76 K HN 0.196 nan 8.250 nan 0.000 0.444 77 Y N 0.328 120.648 120.300 0.034 0.000 2.449 77 Y HA 0.145 4.696 4.550 0.001 0.000 0.254 77 Y C 1.903 177.835 175.900 0.053 0.000 1.140 77 Y CA 0.056 58.190 58.100 0.057 0.000 1.272 77 Y CB 0.143 38.656 38.460 0.087 0.000 1.114 77 Y HN 0.015 nan 8.280 nan 0.000 0.525 78 K N 0.728 121.209 120.400 0.134 0.000 2.052 78 K HA -0.227 4.093 4.320 0.001 0.000 0.215 78 K C 0.310 176.931 176.600 0.034 0.000 1.053 78 K CA 2.351 58.668 56.287 0.049 0.000 0.934 78 K CB -0.106 32.398 32.500 0.008 0.000 0.717 78 K HN 0.198 nan 8.250 nan 0.000 0.450 79 D N 0.178 120.604 120.400 0.043 0.000 2.424 79 D HA 0.029 4.670 4.640 0.001 0.000 0.220 79 D C -0.409 175.932 176.300 0.068 0.000 1.150 79 D CA 0.067 54.089 54.000 0.037 0.000 0.831 79 D CB 0.536 41.346 40.800 0.017 0.000 0.981 79 D HN 0.219 nan 8.370 nan 0.000 0.500 80 E N 0.422 120.692 120.200 0.117 0.000 2.277 80 E HA 0.214 4.565 4.350 0.001 0.000 0.274 80 E C -0.626 176.073 176.600 0.166 0.000 1.022 80 E CA -0.549 55.939 56.400 0.146 0.000 0.853 80 E CB 1.450 31.279 29.700 0.214 0.000 1.086 80 E HN -0.273 nan 8.360 nan 0.000 0.397 81 V N 5.678 125.677 119.914 0.142 0.000 2.389 81 V HA 0.261 4.382 4.120 0.001 0.000 0.264 81 V C 0.107 176.298 176.094 0.162 0.000 1.049 81 V CA -0.248 62.131 62.300 0.132 0.000 0.932 81 V CB 0.133 32.014 31.823 0.096 0.000 1.011 81 V HN 0.542 nan 8.190 nan 0.000 0.475 82 V N 1.948 121.948 119.914 0.143 0.000 3.113 82 V HA 0.784 4.905 4.120 0.001 0.000 0.316 82 V C -0.788 175.334 176.094 0.046 0.000 1.125 82 V CA -0.932 61.427 62.300 0.098 0.000 1.026 82 V CB 2.536 34.377 31.823 0.029 0.000 1.080 82 V HN 0.573 nan 8.190 nan 0.000 0.444 83 D N 0.551 120.973 120.400 0.036 0.000 2.252 83 D HA 0.739 5.379 4.640 0.001 0.000 0.245 83 D C -0.849 175.417 176.300 -0.057 0.000 1.009 83 D CA -0.078 53.947 54.000 0.042 0.000 0.870 83 D CB 2.124 43.012 40.800 0.147 0.000 1.251 83 D HN 0.585 nan 8.370 nan 0.000 0.460 84 V N 2.143 122.017 119.914 -0.067 0.000 2.680 84 V HA 0.493 4.614 4.120 0.001 0.000 0.309 84 V C -1.273 174.846 176.094 0.041 0.000 1.052 84 V CA -0.775 61.458 62.300 -0.112 0.000 0.908 84 V CB 1.942 33.597 31.823 -0.279 0.000 1.001 84 V HN 0.502 nan 8.190 nan 0.000 0.431 85 Y N 2.152 122.400 120.300 -0.087 0.000 2.348 85 Y HA 0.713 5.264 4.550 0.001 0.000 0.321 85 Y C -0.094 175.771 175.900 -0.058 0.000 1.163 85 Y CA 0.018 58.099 58.100 -0.032 0.000 1.070 85 Y CB 1.866 40.308 38.460 -0.029 0.000 1.250 85 Y HN 0.925 nan 8.280 nan 0.000 0.425 86 G N 1.665 110.436 108.800 -0.047 0.000 2.506 86 G HA2 0.417 4.378 3.960 0.001 0.000 0.292 86 G HA3 0.417 4.378 3.960 0.001 0.000 0.292 86 G C -1.818 173.050 174.900 -0.053 0.000 1.425 86 G CA -0.803 44.297 45.100 0.000 0.000 0.788 86 G HN 0.576 nan 8.290 nan 0.000 0.490 87 S N 0.369 116.082 115.700 0.021 0.000 2.438 87 S HA 0.467 4.938 4.470 0.001 0.000 0.293 87 S C 0.266 174.917 174.600 0.085 0.000 1.141 87 S CA -0.834 57.401 58.200 0.058 0.000 1.080 87 S CB -0.065 63.194 63.200 0.098 0.000 0.978 87 S HN 0.819 nan 8.310 nan 0.000 0.479 88 N N 3.525 122.202 118.700 -0.037 0.000 2.489 88 N HA 0.425 5.165 4.740 0.001 0.000 0.284 88 N C -0.863 174.742 175.510 0.158 0.000 1.158 88 N CA -0.415 52.577 53.050 -0.097 0.000 0.965 88 N CB 0.778 38.992 38.487 -0.455 0.000 1.195 88 N HN 0.658 nan 8.380 nan 0.000 0.506 89 Y N -3.043 117.167 120.300 -0.151 0.000 2.609 89 Y HA 0.535 5.085 4.550 0.001 0.000 0.342 89 Y C -0.703 175.024 175.900 -0.288 0.000 1.058 89 Y CA -1.097 56.990 58.100 -0.022 0.000 1.055 89 Y CB 0.924 39.431 38.460 0.078 0.000 1.292 89 Y HN 0.408 nan 8.280 nan 0.000 0.476 90 Y N 0.155 120.550 120.300 0.157 0.000 2.589 90 Y HA 0.319 4.870 4.550 0.001 0.000 0.271 90 Y C 0.390 176.312 175.900 0.037 0.000 1.107 90 Y CA -0.323 57.782 58.100 0.008 0.000 1.273 90 Y CB 0.599 39.087 38.460 0.046 0.000 1.266 90 Y HN 0.354 nan 8.280 nan 0.000 0.504 91 V N 2.981 123.073 119.914 0.297 0.000 2.485 91 V HA -0.047 4.074 4.120 0.001 0.000 0.287 91 V C 0.705 176.871 176.094 0.120 0.000 1.022 91 V CA 0.383 62.779 62.300 0.161 0.000 1.067 91 V CB -0.241 31.657 31.823 0.126 0.000 0.967 91 V HN 0.648 nan 8.190 nan 0.000 0.479 92 N N 1.383 120.025 118.700 -0.096 0.000 2.776 92 N HA -0.188 4.553 4.740 0.001 0.000 0.250 92 N C 0.098 175.207 175.510 -0.668 0.000 1.112 92 N CA 0.754 53.549 53.050 -0.425 0.000 0.733 92 N CB -0.648 37.794 38.487 -0.075 0.000 1.097 92 N HN 0.795 nan 8.380 nan 0.000 0.558 93 c N 2.088 120.391 118.600 -0.496 0.000 2.246 93 c HA 0.568 5.139 4.570 0.001 0.000 0.329 93 c C -0.298 173.570 174.090 -0.370 0.000 1.221 93 c CA -0.437 55.667 56.329 -0.374 0.000 1.697 93 c CB -1.139 41.141 42.510 -0.383 0.000 2.312 93 c HN 0.225 nan 8.230 nan 0.000 0.509 94 Y N 5.897 126.266 120.300 0.115 0.000 2.446 94 Y HA 0.803 5.354 4.550 0.001 0.000 0.345 94 Y C -0.066 175.815 175.900 -0.033 0.000 0.984 94 Y CA -1.147 56.953 58.100 0.000 0.000 1.058 94 Y CB 1.225 39.710 38.460 0.040 0.000 1.220 94 Y HN 0.761 nan 8.280 nan 0.000 0.455 95 F N -1.164 118.542 119.950 -0.407 0.000 2.648 95 F HA 0.619 5.147 4.527 0.001 0.000 0.312 95 F C -1.190 174.291 175.800 -0.531 0.000 1.028 95 F CA -1.388 56.109 58.000 -0.838 0.000 1.035 95 F CB 0.313 39.018 39.000 -0.492 0.000 1.278 95 F HN 0.581 nan 8.300 nan 0.000 0.508 96 S N 2.257 117.717 115.700 -0.401 0.000 2.415 96 S HA 0.806 5.277 4.470 0.001 0.000 0.313 96 S C 0.102 174.732 174.600 0.050 0.000 1.067 96 S CA 0.098 58.212 58.200 -0.142 0.000 1.099 96 S CB -0.118 63.043 63.200 -0.065 0.000 0.991 96 S HN 1.374 nan 8.310 nan 0.000 0.491 97 S N 1.398 117.153 115.700 0.092 0.000 2.713 97 S HA 0.818 5.289 4.470 0.001 0.000 0.283 97 S C 0.493 175.138 174.600 0.076 0.000 1.161 97 S CA -0.294 58.004 58.200 0.163 0.000 0.999 97 S CB 0.162 63.535 63.200 0.288 0.000 1.039 97 S HN 1.219 nan 8.310 nan 0.000 0.548 98 K N 0.940 121.380 120.400 0.066 0.000 2.150 98 K HA 0.557 4.877 4.320 0.001 0.000 0.261 98 K C -0.108 176.513 176.600 0.033 0.000 1.127 98 K CA 0.105 56.414 56.287 0.037 0.000 0.989 98 K CB -1.318 31.195 32.500 0.022 0.000 1.475 98 K HN 1.015 nan 8.250 nan 0.000 0.391 99 D N 0.603 121.019 120.400 0.027 0.000 2.277 99 D HA 0.478 5.119 4.640 0.001 0.000 0.249 99 D C 0.565 176.873 176.300 0.014 0.000 1.134 99 D CA 0.193 54.206 54.000 0.021 0.000 0.863 99 D CB 0.044 40.850 40.800 0.009 0.000 1.143 99 D HN 1.016 nan 8.370 nan 0.000 0.458 100 N N -0.266 118.443 118.700 0.016 0.000 2.399 100 N HA 0.603 5.343 4.740 0.001 0.000 0.250 100 N C 2.337 177.852 175.510 0.007 0.000 1.272 100 N CA 0.254 53.311 53.050 0.011 0.000 0.928 100 N CB 0.333 38.828 38.487 0.013 0.000 1.158 100 N HN 1.573 nan 8.380 nan 0.000 0.463 101 V N 0.214 120.131 119.914 0.005 0.000 2.279 101 V HA -0.341 3.779 4.120 0.001 0.000 0.258 101 V C 2.728 178.822 176.094 0.000 0.000 1.078 101 V CA 3.838 66.139 62.300 0.002 0.000 1.096 101 V CB -1.510 30.314 31.823 0.002 0.000 0.740 101 V HN 1.262 nan 8.190 nan 0.000 0.465 102 G N -0.407 108.394 108.800 0.001 0.000 2.498 102 G HA2 0.336 4.297 3.960 0.001 0.000 0.219 102 G HA3 0.336 4.297 3.960 0.001 0.000 0.219 102 G C 0.699 175.598 174.900 -0.002 0.000 1.119 102 G CA 2.122 47.221 45.100 -0.001 0.000 0.766 102 G HN 1.402 nan 8.290 nan 0.000 0.552 103 K N -1.782 118.618 120.400 -0.001 0.000 2.433 103 K HA 0.897 5.218 4.320 0.001 0.000 0.252 103 K C -0.935 175.660 176.600 -0.009 0.000 1.015 103 K CA -0.173 56.111 56.287 -0.005 0.000 0.860 103 K CB 1.453 33.953 32.500 -0.000 0.000 1.359 103 K HN 1.010 nan 8.250 nan 0.000 0.452 104 V N 0.620 120.523 119.914 -0.019 0.000 2.380 104 V HA 0.723 4.844 4.120 0.001 0.000 0.286 104 V C 0.887 176.956 176.094 -0.041 0.000 1.015 104 V CA 0.523 62.809 62.300 -0.023 0.000 0.834 104 V CB 0.246 32.055 31.823 -0.023 0.000 1.009 104 V HN 2.229 nan 8.190 nan 0.000 0.428 105 T N 2.554 117.087 114.554 -0.034 0.000 3.795 105 T HA 0.045 4.396 4.350 0.001 0.000 0.370 105 T C 1.152 175.777 174.700 -0.125 0.000 0.761 105 T CA 1.256 63.320 62.100 -0.059 0.000 1.923 105 T CB -1.338 67.488 68.868 -0.070 0.000 1.795 105 T HN 2.547 nan 8.240 nan 0.000 0.762 106 G N 0.866 109.616 108.800 -0.084 0.000 2.635 106 G HA2 0.503 4.464 3.960 0.001 0.000 0.289 106 G HA3 0.503 4.464 3.960 0.001 0.000 0.289 106 G C 0.762 175.479 174.900 -0.306 0.000 0.705 106 G CA 0.348 45.375 45.100 -0.120 0.000 2.034 106 G HN 1.557 nan 8.290 nan 0.000 0.519 107 G N 1.841 110.260 108.800 -0.635 0.000 2.741 107 G HA2 0.320 4.281 3.960 0.001 0.000 0.301 107 G HA3 0.320 4.281 3.960 0.001 0.000 0.301 107 G C 0.946 175.410 174.900 -0.727 0.000 0.834 107 G CA -0.521 43.666 45.100 -1.521 0.000 1.683 107 G HN 0.407 nan 8.290 nan 0.000 0.506 108 K N 0.800 121.033 120.400 -0.278 0.000 2.102 108 K HA 0.131 4.451 4.320 0.001 0.000 0.206 108 K C 0.902 177.550 176.600 0.080 0.000 1.031 108 K CA 0.712 57.029 56.287 0.050 0.000 0.962 108 K CB 0.037 32.664 32.500 0.213 0.000 0.811 108 K HN 0.436 nan 8.250 nan 0.000 0.453 109 T N -0.129 114.422 114.554 -0.006 0.000 2.900 109 T HA 0.440 4.791 4.350 0.001 0.000 0.303 109 T C -1.307 173.141 174.700 -0.420 0.000 1.142 109 T CA -0.643 61.196 62.100 -0.434 0.000 1.007 109 T CB 1.130 69.478 68.868 -0.866 0.000 1.156 109 T HN 0.177 nan 8.240 nan 0.000 0.490 110 c N 4.017 122.184 118.600 -0.721 0.000 2.667 110 c HA 0.964 5.535 4.570 0.001 0.000 0.323 110 c C -0.104 173.568 174.090 -0.697 0.000 1.214 110 c CA -0.677 55.192 56.329 -0.768 0.000 1.721 110 c CB 0.874 42.765 42.510 -1.031 0.000 2.275 110 c HN 1.058 nan 8.230 nan 0.000 0.491 111 M N 0.500 119.832 119.600 -0.446 0.000 3.419 111 M HA 0.657 5.138 4.480 0.001 0.000 0.287 111 M C -2.270 173.865 176.300 -0.274 0.000 1.333 111 M CA -0.716 54.486 55.300 -0.164 0.000 0.843 111 M CB 1.643 34.161 32.600 -0.135 0.000 1.686 111 M HN 0.545 nan 8.290 nan 0.000 0.491 112 Y N -0.160 120.208 120.300 0.114 0.000 2.512 112 Y HA 0.679 5.229 4.550 0.001 0.000 0.348 112 Y C 0.898 176.839 175.900 0.068 0.000 0.990 112 Y CA 0.404 58.569 58.100 0.109 0.000 1.033 112 Y CB 2.069 40.618 38.460 0.149 0.000 1.259 112 Y HN 1.140 nan 8.280 nan 0.000 0.461 113 G N 1.479 110.399 108.800 0.200 0.000 2.634 113 G HA2 -0.042 3.919 3.960 0.001 0.000 0.309 113 G HA3 -0.042 3.919 3.960 0.001 0.000 0.309 113 G C 1.053 175.945 174.900 -0.012 0.000 1.265 113 G CA 0.670 45.820 45.100 0.083 0.000 0.998 113 G HN 2.085 nan 8.290 nan 0.000 0.551 114 G N -1.488 107.289 108.800 -0.038 0.000 2.179 114 G HA2 -0.114 3.847 3.960 0.001 0.000 0.257 114 G HA3 -0.114 3.847 3.960 0.001 0.000 0.257 114 G C 0.259 175.084 174.900 -0.124 0.000 1.010 114 G CA 0.953 46.015 45.100 -0.063 0.000 0.736 114 G HN 1.462 nan 8.290 nan 0.000 0.513 115 I N 1.355 121.797 120.570 -0.213 0.000 2.377 115 I HA 0.612 4.782 4.170 0.001 0.000 0.293 115 I C 0.410 176.321 176.117 -0.342 0.000 0.987 115 I CA -0.261 60.835 61.300 -0.341 0.000 1.185 115 I CB 2.131 39.782 38.000 -0.582 0.000 1.341 115 I HN 0.241 nan 8.210 nan 0.000 0.455 116 T N 1.817 116.244 114.554 -0.212 0.000 2.952 116 T HA 0.427 4.778 4.350 0.001 0.000 0.305 116 T C -0.567 174.121 174.700 -0.019 0.000 1.064 116 T CA -1.189 60.847 62.100 -0.107 0.000 1.008 116 T CB 1.568 70.386 68.868 -0.083 0.000 1.078 116 T HN 0.363 nan 8.240 nan 0.000 0.459 117 K N 1.350 121.790 120.400 0.066 0.000 2.448 117 K HA 0.052 4.373 4.320 0.001 0.000 0.278 117 K C 1.021 177.659 176.600 0.063 0.000 1.009 117 K CA -0.078 56.275 56.287 0.111 0.000 0.995 117 K CB 0.427 32.997 32.500 0.116 0.000 0.917 117 K HN 0.839 nan 8.250 nan 0.000 0.481 118 H N 2.582 121.682 119.070 0.050 0.000 2.317 118 H HA 0.003 4.560 4.556 0.001 0.000 0.304 118 H C -0.314 175.060 175.328 0.077 0.000 1.067 118 H CA 1.056 57.156 56.048 0.086 0.000 1.352 118 H CB 0.324 30.151 29.762 0.108 0.000 1.398 118 H HN 0.572 nan 8.280 nan 0.000 0.510 119 E N 0.193 120.406 120.200 0.022 0.000 2.493 119 E HA 0.109 4.460 4.350 0.001 0.000 0.255 119 E C 0.703 177.243 176.600 -0.100 0.000 0.999 119 E CA 0.636 57.014 56.400 -0.036 0.000 0.934 119 E CB 0.182 29.931 29.700 0.082 0.000 0.940 119 E HN 0.808 nan 8.360 nan 0.000 0.473 120 G N 4.031 112.752 108.800 -0.131 0.000 2.168 120 G HA2 -0.382 3.578 3.960 0.001 0.000 0.263 120 G HA3 -0.382 3.578 3.960 0.001 0.000 0.263 120 G C 0.588 175.360 174.900 -0.213 0.000 0.977 120 G CA 0.466 45.490 45.100 -0.128 0.000 0.659 120 G HN 0.701 nan 8.290 nan 0.000 0.533 121 N N -0.208 118.294 118.700 -0.330 0.000 2.235 121 N HA 0.067 4.808 4.740 0.001 0.000 0.209 121 N C -0.159 174.863 175.510 -0.813 0.000 1.122 121 N CA -0.215 52.534 53.050 -0.502 0.000 0.845 121 N CB 0.124 38.322 38.487 -0.481 0.000 1.004 121 N HN 0.492 nan 8.380 nan 0.000 0.499 122 H N -0.539 118.333 119.070 -0.331 0.000 2.670 122 H HA 0.222 4.779 4.556 0.001 0.000 0.361 122 H C -0.682 174.454 175.328 -0.320 0.000 1.169 122 H CA -0.384 55.471 56.048 -0.323 0.000 1.198 122 H CB 1.052 30.714 29.762 -0.167 0.000 1.700 122 H HN -0.062 nan 8.280 nan 0.000 0.542 123 F N 0.928 120.935 119.950 0.095 0.000 2.389 123 F HA 0.065 4.593 4.527 0.001 0.000 0.337 123 F C 1.178 177.006 175.800 0.046 0.000 1.112 123 F CA -0.293 57.734 58.000 0.046 0.000 1.192 123 F CB 0.447 39.467 39.000 0.034 0.000 1.185 123 F HN 0.345 nan 8.300 nan 0.000 0.552 124 D N 0.982 121.519 120.400 0.228 0.000 2.361 124 D HA 0.023 4.664 4.640 0.001 0.000 0.239 124 D C 0.507 176.875 176.300 0.114 0.000 1.200 124 D CA 0.376 54.454 54.000 0.130 0.000 0.915 124 D CB 0.196 41.053 40.800 0.094 0.000 1.170 124 D HN 0.570 nan 8.370 nan 0.000 0.444 125 N N -0.285 118.460 118.700 0.075 0.000 2.713 125 N HA -0.186 4.555 4.740 0.001 0.000 0.251 125 N C 0.714 176.260 175.510 0.060 0.000 1.117 125 N CA 1.014 54.096 53.050 0.054 0.000 0.770 125 N CB -1.141 37.370 38.487 0.040 0.000 1.137 125 N HN 0.723 nan 8.380 nan 0.000 0.566 126 G N -0.869 107.981 108.800 0.083 0.000 2.341 126 G HA2 -0.387 3.573 3.960 0.001 0.000 0.292 126 G HA3 -0.387 3.573 3.960 0.001 0.000 0.292 126 G C -0.145 174.808 174.900 0.088 0.000 1.021 126 G CA 0.622 45.773 45.100 0.085 0.000 0.905 126 G HN 0.718 nan 8.290 nan 0.000 0.508 127 N N -0.900 117.861 118.700 0.102 0.000 2.513 127 N HA 0.639 5.380 4.740 0.001 0.000 0.274 127 N C 0.335 175.867 175.510 0.037 0.000 1.189 127 N CA -0.562 52.506 53.050 0.031 0.000 0.975 127 N CB 1.095 39.557 38.487 -0.042 0.000 1.157 127 N HN 0.227 nan 8.380 nan 0.000 0.465 128 L N 1.261 122.462 121.223 -0.035 0.000 2.334 128 L HA 0.367 4.707 4.340 0.001 0.000 0.275 128 L C -0.028 176.724 176.870 -0.198 0.000 1.036 128 L CA -0.854 53.969 54.840 -0.028 0.000 0.807 128 L CB 1.566 43.628 42.059 0.005 0.000 1.231 128 L HN 0.461 nan 8.230 nan 0.000 0.438 129 Q N 2.160 121.837 119.800 -0.205 0.000 2.257 129 Q HA 0.280 4.620 4.340 0.001 0.000 0.255 129 Q C -1.103 174.826 176.000 -0.119 0.000 0.920 129 Q CA -0.155 55.480 55.803 -0.280 0.000 0.927 129 Q CB 1.203 29.787 28.738 -0.256 0.000 1.229 129 Q HN 0.466 nan 8.270 nan 0.000 0.433 130 N N 1.658 120.283 118.700 -0.126 0.000 2.438 130 N HA 0.480 5.221 4.740 0.001 0.000 0.282 130 N C -1.538 173.913 175.510 -0.097 0.000 1.037 130 N CA -0.431 52.562 53.050 -0.095 0.000 0.942 130 N CB 1.574 40.004 38.487 -0.094 0.000 1.136 130 N HN 0.295 nan 8.380 nan 0.000 0.481 131 V N 3.006 122.858 119.914 -0.103 0.000 2.409 131 V HA 0.320 4.441 4.120 0.001 0.000 0.291 131 V C -0.433 175.541 176.094 -0.199 0.000 1.020 131 V CA -0.844 61.385 62.300 -0.118 0.000 0.848 131 V CB 1.431 33.205 31.823 -0.083 0.000 0.990 131 V HN 0.481 nan 8.190 nan 0.000 0.430 132 L N 6.806 127.904 121.223 -0.208 0.000 2.331 132 L HA 0.517 4.858 4.340 0.001 0.000 0.278 132 L C -0.468 176.175 176.870 -0.378 0.000 1.106 132 L CA 0.437 55.106 54.840 -0.286 0.000 0.824 132 L CB 0.601 42.536 42.059 -0.206 0.000 1.142 132 L HN 0.425 nan 8.230 nan 0.000 0.443 133 I N 5.724 125.934 120.570 -0.600 0.000 2.389 133 I HA 0.412 4.583 4.170 0.001 0.000 0.288 133 I C -0.213 175.572 176.117 -0.553 0.000 0.999 133 I CA -0.497 60.396 61.300 -0.678 0.000 1.129 133 I CB 1.312 38.591 38.000 -1.203 0.000 1.288 133 I HN 0.625 nan 8.210 nan 0.000 0.444 134 R N 4.823 125.108 120.500 -0.358 0.000 2.294 134 R HA 0.608 4.949 4.340 0.001 0.000 0.319 134 R C -0.377 175.729 176.300 -0.324 0.000 0.984 134 R CA -0.697 55.214 56.100 -0.315 0.000 0.861 134 R CB 2.526 32.685 30.300 -0.236 0.000 1.104 134 R HN 0.529 nan 8.270 nan 0.000 0.451 135 V N 2.114 121.823 119.914 -0.341 0.000 2.483 135 V HA 0.525 4.646 4.120 0.001 0.000 0.295 135 V C -1.377 174.436 176.094 -0.467 0.000 1.035 135 V CA -0.649 61.479 62.300 -0.287 0.000 0.896 135 V CB 1.087 32.851 31.823 -0.098 0.000 0.986 135 V HN 0.606 nan 8.190 nan 0.000 0.447 136 Y N 3.005 123.103 120.300 -0.336 0.000 2.341 136 Y HA 0.634 5.185 4.550 0.002 0.000 0.338 136 Y C 0.327 176.124 175.900 -0.172 0.000 0.965 136 Y CA -0.608 57.342 58.100 -0.249 0.000 1.108 136 Y CB 1.918 40.184 38.460 -0.323 0.000 1.180 136 Y HN 0.695 nan 8.280 nan 0.000 0.458 137 E N 3.345 123.565 120.200 0.034 0.000 2.155 137 E HA 0.262 4.612 4.350 0.001 0.000 0.264 137 E C -0.747 175.908 176.600 0.092 0.000 0.886 137 E CA -0.738 55.701 56.400 0.065 0.000 0.752 137 E CB 0.875 30.631 29.700 0.093 0.000 1.133 137 E HN 0.590 nan 8.360 nan 0.000 0.414 138 N N 3.611 122.372 118.700 0.101 0.000 2.725 138 N HA -0.234 4.507 4.740 0.001 0.000 0.251 138 N C -0.455 175.110 175.510 0.092 0.000 1.031 138 N CA 1.292 54.395 53.050 0.089 0.000 0.720 138 N CB -0.862 37.670 38.487 0.075 0.000 0.930 138 N HN 0.817 nan 8.380 nan 0.000 0.543 139 K N -3.089 117.387 120.400 0.126 0.000 3.547 139 K HA -0.287 4.034 4.320 0.001 0.000 0.309 139 K C 0.079 176.811 176.600 0.221 0.000 1.324 139 K CA 1.751 58.127 56.287 0.148 0.000 0.988 139 K CB -0.630 31.917 32.500 0.078 0.000 1.261 139 K HN 0.727 nan 8.250 nan 0.000 0.444 140 R N 1.226 121.833 120.500 0.179 0.000 2.494 140 R HA 0.278 4.619 4.340 0.001 0.000 0.305 140 R C -0.815 175.463 176.300 -0.038 0.000 0.959 140 R CA -0.648 55.520 56.100 0.112 0.000 0.864 140 R CB 0.982 31.308 30.300 0.045 0.000 1.159 140 R HN 0.133 nan 8.270 nan 0.000 0.446 141 N N 2.622 121.182 118.700 -0.233 0.000 2.416 141 N HA -0.062 4.679 4.740 0.001 0.000 0.271 141 N C 0.437 175.773 175.510 -0.290 0.000 1.245 141 N CA 0.118 52.798 53.050 -0.616 0.000 0.940 141 N CB 0.865 38.952 38.487 -0.666 0.000 1.175 141 N HN 0.765 nan 8.380 nan 0.000 0.483 142 T N 1.698 116.111 114.554 -0.234 0.000 2.953 142 T HA 0.098 4.448 4.350 0.001 0.000 0.247 142 T C 1.075 175.718 174.700 -0.094 0.000 1.029 142 T CA 0.431 62.463 62.100 -0.114 0.000 1.144 142 T CB -0.093 68.742 68.868 -0.055 0.000 0.870 142 T HN 0.563 nan 8.240 nan 0.000 0.446 143 I N -1.878 118.631 120.570 -0.101 0.000 3.191 143 I HA 0.812 4.982 4.170 0.001 0.000 0.313 143 I C -1.679 174.404 176.117 -0.057 0.000 1.193 143 I CA -1.341 59.939 61.300 -0.034 0.000 0.968 143 I CB 2.616 40.655 38.000 0.065 0.000 1.262 143 I HN -0.112 nan 8.210 nan 0.000 0.456 144 S N 2.103 117.794 115.700 -0.015 0.000 2.546 144 S HA 0.817 5.288 4.470 0.001 0.000 0.272 144 S C -1.051 173.546 174.600 -0.005 0.000 1.140 144 S CA -0.565 57.582 58.200 -0.089 0.000 0.920 144 S CB 1.612 64.720 63.200 -0.153 0.000 1.083 144 S HN 0.697 nan 8.310 nan 0.000 0.476 145 F N -0.231 119.550 119.950 -0.281 0.000 2.643 145 F HA 0.823 5.351 4.527 0.001 0.000 0.314 145 F C -0.810 174.784 175.800 -0.343 0.000 1.096 145 F CA -1.114 56.650 58.000 -0.393 0.000 0.953 145 F CB 0.981 39.486 39.000 -0.825 0.000 1.345 145 F HN 0.391 nan 8.300 nan 0.000 0.468 146 E N 1.333 121.414 120.200 -0.197 0.000 2.212 146 E HA 0.622 4.973 4.350 0.001 0.000 0.268 146 E C -1.084 175.449 176.600 -0.112 0.000 0.902 146 E CA -1.350 54.918 56.400 -0.220 0.000 0.779 146 E CB 2.894 32.514 29.700 -0.133 0.000 1.172 146 E HN 0.679 nan 8.360 nan 0.000 0.409 147 V N -0.630 119.207 119.914 -0.127 0.000 2.994 147 V HA 0.533 4.653 4.120 0.001 0.000 0.318 147 V C -0.577 175.492 176.094 -0.041 0.000 1.085 147 V CA -0.841 61.440 62.300 -0.031 0.000 0.998 147 V CB 1.694 33.510 31.823 -0.011 0.000 1.063 147 V HN 0.622 nan 8.190 nan 0.000 0.447 148 Q N 0.605 120.395 119.800 -0.017 0.000 2.387 148 Q HA 0.732 5.073 4.340 0.001 0.000 0.273 148 Q C -0.909 175.081 176.000 -0.016 0.000 1.089 148 Q CA -0.551 55.242 55.803 -0.017 0.000 0.824 148 Q CB 2.370 31.107 28.738 -0.002 0.000 1.367 148 Q HN 0.981 nan 8.270 nan 0.000 0.443 149 T N -0.316 114.248 114.554 0.016 0.000 2.889 149 T HA 0.182 4.532 4.350 0.001 0.000 0.315 149 T C -1.068 173.727 174.700 0.158 0.000 1.291 149 T CA -0.592 61.532 62.100 0.040 0.000 1.028 149 T CB 1.107 69.979 68.868 0.008 0.000 1.235 149 T HN 0.731 nan 8.240 nan 0.000 0.491 150 D N 1.909 122.426 120.400 0.194 0.000 2.363 150 D HA 0.185 4.825 4.640 0.001 0.000 0.214 150 D C 0.040 176.517 176.300 0.294 0.000 1.093 150 D CA -0.193 54.014 54.000 0.344 0.000 0.837 150 D CB 0.256 41.234 40.800 0.297 0.000 0.948 150 D HN 0.376 nan 8.370 nan 0.000 0.507 151 K N 0.616 121.073 120.400 0.094 0.000 2.138 151 K HA 0.327 4.647 4.320 0.001 0.000 0.263 151 K C 0.954 177.397 176.600 -0.262 0.000 0.965 151 K CA -0.694 55.460 56.287 -0.222 0.000 0.868 151 K CB 2.403 34.799 32.500 -0.173 0.000 1.083 151 K HN -0.241 nan 8.250 nan 0.000 0.443 152 K N 0.439 120.490 120.400 -0.583 0.000 2.031 152 K HA -0.039 4.281 4.320 0.001 0.000 0.205 152 K C 0.814 177.315 176.600 -0.166 0.000 1.049 152 K CA 0.843 56.836 56.287 -0.491 0.000 0.939 152 K CB 0.136 32.285 32.500 -0.585 0.000 0.717 152 K HN 0.371 nan 8.250 nan 0.000 0.438 153 S N 1.365 116.958 115.700 -0.177 0.000 2.438 153 S HA 0.310 4.781 4.470 0.001 0.000 0.316 153 S C -0.944 173.605 174.600 -0.086 0.000 1.084 153 S CA -0.697 57.450 58.200 -0.089 0.000 1.107 153 S CB 0.998 64.150 63.200 -0.080 0.000 0.981 153 S HN 0.048 nan 8.310 nan 0.000 0.466 154 V N 5.342 125.231 119.914 -0.042 0.000 2.769 154 V HA 0.732 4.852 4.120 0.001 0.000 0.312 154 V C 0.273 176.349 176.094 -0.029 0.000 1.061 154 V CA -0.502 61.770 62.300 -0.046 0.000 0.931 154 V CB 2.180 33.985 31.823 -0.029 0.000 1.010 154 V HN 1.038 nan 8.190 nan 0.000 0.433 155 T N 3.482 118.009 114.554 -0.046 0.000 2.918 155 T HA 0.425 4.776 4.350 0.001 0.000 0.302 155 T C 1.250 175.942 174.700 -0.012 0.000 1.045 155 T CA 0.208 62.287 62.100 -0.035 0.000 1.114 155 T CB 1.371 70.210 68.868 -0.049 0.000 0.965 155 T HN 1.262 nan 8.240 nan 0.000 0.540 156 A N 1.383 124.194 122.820 -0.014 0.000 1.972 156 A HA -0.125 4.196 4.320 0.001 0.000 0.219 156 A C 2.412 180.078 177.584 0.136 0.000 1.169 156 A CA 1.801 53.802 52.037 -0.060 0.000 0.635 156 A CB -1.021 17.841 19.000 -0.229 0.000 0.810 156 A HN 1.018 nan 8.150 nan 0.000 0.446 157 Q N -0.166 119.639 119.800 0.009 0.000 2.061 157 Q HA -0.276 4.065 4.340 0.001 0.000 0.204 157 Q C 2.068 178.034 176.000 -0.056 0.000 0.984 157 Q CA 2.116 57.756 55.803 -0.272 0.000 0.846 157 Q CB -0.262 28.106 28.738 -0.617 0.000 0.902 157 Q HN 0.793 nan 8.270 nan 0.000 0.421 158 E N -0.031 120.140 120.200 -0.048 0.000 2.085 158 E HA -0.211 4.140 4.350 0.001 0.000 0.194 158 E C 2.061 178.613 176.600 -0.081 0.000 0.994 158 E CA 1.376 57.673 56.400 -0.172 0.000 0.801 158 E CB -0.148 29.295 29.700 -0.428 0.000 0.743 158 E HN 0.495 nan 8.360 nan 0.000 0.453 159 L N 0.668 121.925 121.223 0.057 0.000 2.093 159 L HA -0.138 4.203 4.340 0.001 0.000 0.208 159 L C 2.455 179.470 176.870 0.242 0.000 1.085 159 L CA 1.099 56.025 54.840 0.142 0.000 0.755 159 L CB -0.439 41.771 42.059 0.252 0.000 0.904 159 L HN 0.218 nan 8.230 nan 0.000 0.435 160 D N 0.834 121.471 120.400 0.395 0.000 2.097 160 D HA -0.169 4.471 4.640 0.001 0.000 0.195 160 D C 2.190 178.711 176.300 0.368 0.000 0.989 160 D CA 1.347 55.618 54.000 0.452 0.000 0.827 160 D CB 0.026 41.239 40.800 0.688 0.000 0.966 160 D HN 0.233 nan 8.370 nan 0.000 0.456 161 I N 0.247 121.057 120.570 0.401 0.000 2.163 161 I HA -0.269 3.901 4.170 0.001 0.000 0.243 161 I C 2.431 178.778 176.117 0.384 0.000 1.085 161 I CA 1.202 62.812 61.300 0.517 0.000 1.347 161 I CB -0.173 38.124 38.000 0.494 0.000 1.044 161 I HN -0.006 nan 8.210 nan 0.000 0.408 162 K N 0.772 121.322 120.400 0.250 0.000 2.097 162 K HA -0.134 4.187 4.320 0.001 0.000 0.206 162 K C 2.260 179.033 176.600 0.289 0.000 1.049 162 K CA 1.459 57.873 56.287 0.213 0.000 0.933 162 K CB -0.280 32.276 32.500 0.093 0.000 0.717 162 K HN 0.326 nan 8.250 nan 0.000 0.442 163 A N 1.806 124.790 122.820 0.272 0.000 1.877 163 A HA -0.164 4.157 4.320 0.001 0.000 0.216 163 A C 2.057 179.844 177.584 0.338 0.000 1.186 163 A CA 1.268 53.519 52.037 0.356 0.000 0.620 163 A CB -0.363 18.739 19.000 0.171 0.000 0.822 163 A HN 0.196 nan 8.150 nan 0.000 0.443 164 R N -0.690 119.941 120.500 0.217 0.000 2.115 164 R HA -0.130 4.211 4.340 0.001 0.000 0.230 164 R C 2.097 178.512 176.300 0.191 0.000 1.111 164 R CA 1.391 57.562 56.100 0.118 0.000 0.976 164 R CB -0.473 29.776 30.300 -0.086 0.000 0.870 164 R HN 0.665 nan 8.270 nan 0.000 0.445 165 N N 0.810 119.679 118.700 0.282 0.000 2.120 165 N HA -0.198 4.543 4.740 0.001 0.000 0.188 165 N C 1.470 177.074 175.510 0.157 0.000 1.024 165 N CA 1.154 54.360 53.050 0.260 0.000 0.852 165 N CB -0.181 38.482 38.487 0.292 0.000 1.003 165 N HN 0.137 nan 8.380 nan 0.000 0.424 166 F N 0.642 120.594 119.950 0.004 0.000 2.113 166 F HA 0.071 4.599 4.527 0.001 0.000 0.297 166 F C 1.831 177.473 175.800 -0.263 0.000 1.103 166 F CA 1.060 58.945 58.000 -0.192 0.000 1.248 166 F CB -0.203 38.533 39.000 -0.439 0.000 0.999 166 F HN 0.041 nan 8.300 nan 0.000 0.475 167 L N -0.095 121.113 121.223 -0.025 0.000 2.131 167 L HA -0.220 4.121 4.340 0.001 0.000 0.210 167 L C 2.409 179.194 176.870 -0.143 0.000 1.092 167 L CA 1.051 55.829 54.840 -0.104 0.000 0.759 167 L CB -0.616 41.421 42.059 -0.037 0.000 0.903 167 L HN 0.215 nan 8.230 nan 0.000 0.435 168 I N -0.131 120.389 120.570 -0.084 0.000 2.226 168 I HA -0.295 3.876 4.170 0.001 0.000 0.245 168 I C 2.243 178.317 176.117 -0.072 0.000 1.100 168 I CA 1.206 62.485 61.300 -0.034 0.000 1.374 168 I CB -0.347 37.713 38.000 0.100 0.000 1.057 168 I HN 0.382 nan 8.210 nan 0.000 0.413 169 N N 0.740 119.349 118.700 -0.151 0.000 2.135 169 N HA -0.114 4.627 4.740 0.001 0.000 0.186 169 N C 1.717 177.059 175.510 -0.279 0.000 1.027 169 N CA 1.112 54.041 53.050 -0.201 0.000 0.849 169 N CB -0.063 38.278 38.487 -0.242 0.000 1.002 169 N HN 0.278 nan 8.380 nan 0.000 0.425 170 K N 0.750 120.873 120.400 -0.462 0.000 2.262 170 K HA 0.138 4.459 4.320 0.001 0.000 0.200 170 K C 1.109 177.589 176.600 -0.200 0.000 1.049 170 K CA 0.607 56.648 56.287 -0.410 0.000 0.979 170 K CB 0.386 32.462 32.500 -0.707 0.000 0.773 170 K HN 0.041 nan 8.250 nan 0.000 0.474 171 K N 0.678 120.994 120.400 -0.140 0.000 2.447 171 K HA 0.155 4.475 4.320 0.001 0.000 0.205 171 K C -0.414 176.216 176.600 0.050 0.000 1.059 171 K CA -0.164 56.121 56.287 -0.002 0.000 1.065 171 K CB 0.554 33.093 32.500 0.065 0.000 0.885 171 K HN 0.060 nan 8.250 nan 0.000 0.545 172 N N 1.816 120.510 118.700 -0.010 0.000 2.721 172 N HA -0.218 4.523 4.740 0.001 0.000 0.249 172 N C 0.978 176.519 175.510 0.051 0.000 1.072 172 N CA 0.493 53.552 53.050 0.015 0.000 0.710 172 N CB -1.222 37.267 38.487 0.002 0.000 0.993 172 N HN 0.174 nan 8.380 nan 0.000 0.547 173 L N -0.350 120.872 121.223 -0.003 0.000 2.034 173 L HA -0.173 4.168 4.340 0.001 0.000 0.217 173 L C 0.181 176.908 176.870 -0.238 0.000 1.077 173 L CA 2.008 56.757 54.840 -0.152 0.000 0.769 173 L CB -0.182 41.575 42.059 -0.504 0.000 0.890 173 L HN 0.288 nan 8.230 nan 0.000 0.435 174 Y N -0.717 119.645 120.300 0.104 0.000 2.462 174 Y HA 0.633 5.184 4.550 0.001 0.000 0.346 174 Y C 0.227 176.174 175.900 0.077 0.000 0.976 174 Y CA -1.410 56.734 58.100 0.074 0.000 1.044 174 Y CB 1.332 39.823 38.460 0.051 0.000 1.230 174 Y HN 0.096 nan 8.280 nan 0.000 0.455 175 E N 0.850 121.190 120.200 0.234 0.000 2.370 175 E HA 0.273 4.624 4.350 0.001 0.000 0.259 175 E C -0.077 176.638 176.600 0.192 0.000 0.947 175 E CA -0.825 55.688 56.400 0.188 0.000 0.809 175 E CB 1.612 31.394 29.700 0.138 0.000 1.300 175 E HN 0.545 nan 8.360 nan 0.000 0.419 176 F N 1.405 121.404 119.950 0.081 0.000 2.113 176 F HA -0.121 4.407 4.527 0.001 0.000 0.297 176 F C 1.618 177.455 175.800 0.060 0.000 1.103 176 F CA 1.703 59.743 58.000 0.068 0.000 1.248 176 F CB 0.173 39.203 39.000 0.050 0.000 0.999 176 F HN 0.328 nan 8.300 nan 0.000 0.475 177 N N -0.971 117.814 118.700 0.141 0.000 2.220 177 N HA -0.013 4.727 4.740 0.001 0.000 0.182 177 N C 0.943 176.454 175.510 0.001 0.000 1.023 177 N CA 1.106 54.177 53.050 0.035 0.000 0.856 177 N CB 0.194 38.762 38.487 0.134 0.000 0.997 177 N HN 0.272 nan 8.380 nan 0.000 0.429 178 S N -1.362 114.373 115.700 0.057 0.000 3.287 178 S HA 0.487 4.958 4.470 0.001 0.000 0.324 178 S C -1.548 173.120 174.600 0.113 0.000 1.205 178 S CA -0.507 57.740 58.200 0.079 0.000 1.020 178 S CB 1.073 64.310 63.200 0.062 0.000 1.398 178 S HN 0.110 nan 8.310 nan 0.000 0.679 179 S N 0.499 116.266 115.700 0.111 0.000 2.564 179 S HA 0.649 5.119 4.470 0.001 0.000 0.274 179 S C -2.513 172.095 174.600 0.014 0.000 1.124 179 S CA -1.373 56.897 58.200 0.117 0.000 0.869 179 S CB 1.934 65.266 63.200 0.219 0.000 1.105 179 S HN 0.501 nan 8.310 nan 0.000 0.472 180 P HA 0.145 nan 4.420 nan 0.000 0.245 180 P C -0.693 176.323 177.300 -0.473 0.000 1.212 180 P CA 0.372 63.275 63.100 -0.328 0.000 0.774 180 P CB -0.205 31.210 31.700 -0.475 0.000 0.999 181 Y N -0.343 119.968 120.300 0.018 0.000 2.420 181 Y HA 0.300 4.850 4.550 0.001 0.000 0.334 181 Y C 1.800 177.731 175.900 0.051 0.000 1.094 181 Y CA -0.722 57.392 58.100 0.023 0.000 1.126 181 Y CB 1.324 39.785 38.460 0.002 0.000 1.217 181 Y HN -0.275 nan 8.280 nan 0.000 0.462 182 E N 0.959 121.283 120.200 0.208 0.000 2.057 182 E HA 0.011 4.361 4.350 0.001 0.000 0.190 182 E C 0.204 176.909 176.600 0.174 0.000 0.969 182 E CA 1.164 57.658 56.400 0.157 0.000 0.812 182 E CB 0.195 29.965 29.700 0.117 0.000 0.777 182 E HN 0.708 nan 8.360 nan 0.000 0.455 183 T N -2.925 111.732 114.554 0.173 0.000 2.907 183 T HA 0.813 5.164 4.350 0.001 0.000 0.290 183 T C -0.023 174.760 174.700 0.138 0.000 1.066 183 T CA -0.565 61.634 62.100 0.164 0.000 1.012 183 T CB 1.898 70.851 68.868 0.141 0.000 1.184 183 T HN 0.211 nan 8.240 nan 0.000 0.522 184 G N 0.845 109.739 108.800 0.156 0.000 2.717 184 G HA2 0.555 4.515 3.960 0.001 0.000 0.300 184 G HA3 0.555 4.515 3.960 0.001 0.000 0.300 184 G C -1.760 173.269 174.900 0.214 0.000 1.424 184 G CA -0.924 44.224 45.100 0.082 0.000 1.033 184 G HN 1.217 nan 8.290 nan 0.000 0.577 185 Y N 0.527 120.868 120.300 0.069 0.000 2.534 185 Y HA 0.812 5.363 4.550 0.001 0.000 0.345 185 Y C -1.094 174.886 175.900 0.133 0.000 1.031 185 Y CA -1.878 56.312 58.100 0.151 0.000 1.022 185 Y CB 1.841 40.342 38.460 0.069 0.000 1.292 185 Y HN 0.624 nan 8.280 nan 0.000 0.459 186 I N 4.008 124.757 120.570 0.298 0.000 2.339 186 I HA 0.453 4.624 4.170 0.001 0.000 0.290 186 I C -1.048 175.137 176.117 0.113 0.000 0.994 186 I CA -0.791 60.551 61.300 0.070 0.000 1.191 186 I CB 0.972 39.011 38.000 0.065 0.000 1.343 186 I HN 0.845 nan 8.210 nan 0.000 0.458 187 K N 7.186 127.561 120.400 -0.042 0.000 2.244 187 K HA 0.458 4.779 4.320 0.001 0.000 0.260 187 K C -1.777 174.602 176.600 -0.369 0.000 0.951 187 K CA -0.500 55.778 56.287 -0.015 0.000 0.826 187 K CB 1.087 33.684 32.500 0.163 0.000 1.108 187 K HN 0.434 nan 8.250 nan 0.000 0.433 188 F N 4.637 124.293 119.950 -0.490 0.000 2.436 188 F HA 0.456 4.984 4.527 0.001 0.000 0.340 188 F C -0.037 175.521 175.800 -0.404 0.000 1.113 188 F CA -0.731 56.916 58.000 -0.588 0.000 1.022 188 F CB 1.249 39.527 39.000 -1.205 0.000 1.128 188 F HN 0.274 nan 8.300 nan 0.000 0.466 189 I N 3.026 123.570 120.570 -0.043 0.000 2.420 189 I HA 0.253 4.424 4.170 0.001 0.000 0.282 189 I C -0.326 175.824 176.117 0.055 0.000 1.019 189 I CA -0.454 60.851 61.300 0.008 0.000 1.130 189 I CB 1.174 39.169 38.000 -0.008 0.000 1.262 189 I HN 0.578 nan 8.210 nan 0.000 0.454 190 E N 3.943 124.204 120.200 0.101 0.000 2.345 190 E HA 0.155 4.505 4.350 0.001 0.000 0.259 190 E C 0.461 177.103 176.600 0.069 0.000 1.117 190 E CA -0.370 56.095 56.400 0.108 0.000 0.913 190 E CB 1.070 30.859 29.700 0.149 0.000 1.057 190 E HN 0.556 nan 8.360 nan 0.000 0.432 191 N N 1.007 119.742 118.700 0.059 0.000 2.364 191 N HA -0.157 4.583 4.740 0.001 0.000 0.183 191 N C 0.948 176.479 175.510 0.036 0.000 1.022 191 N CA 0.714 53.788 53.050 0.040 0.000 0.883 191 N CB 0.059 38.568 38.487 0.036 0.000 0.965 191 N HN 0.371 nan 8.380 nan 0.000 0.438 192 N N -0.420 118.305 118.700 0.043 0.000 2.383 192 N HA 0.081 4.821 4.740 0.001 0.000 0.192 192 N C 0.977 176.509 175.510 0.038 0.000 1.141 192 N CA 0.820 53.892 53.050 0.035 0.000 0.851 192 N CB 0.185 38.692 38.487 0.034 0.000 0.976 192 N HN 0.179 nan 8.380 nan 0.000 0.465 193 G N -0.187 108.640 108.800 0.044 0.000 2.199 193 G HA2 -0.338 3.623 3.960 0.001 0.000 0.254 193 G HA3 -0.338 3.623 3.960 0.001 0.000 0.254 193 G C -0.072 174.865 174.900 0.061 0.000 0.982 193 G CA 0.082 45.208 45.100 0.043 0.000 0.632 193 G HN 0.707 nan 8.290 nan 0.000 0.529 194 N N 1.343 120.092 118.700 0.082 0.000 2.513 194 N HA 0.503 5.244 4.740 0.001 0.000 0.268 194 N C 0.383 175.993 175.510 0.166 0.000 1.180 194 N CA 1.117 54.238 53.050 0.117 0.000 0.948 194 N CB 0.665 39.227 38.487 0.125 0.000 1.083 194 N HN 0.599 nan 8.380 nan 0.000 0.455 195 T N 0.329 114.991 114.554 0.181 0.000 2.893 195 T HA 0.743 5.094 4.350 0.001 0.000 0.291 195 T C -0.717 174.164 174.700 0.302 0.000 1.028 195 T CA -0.837 61.371 62.100 0.180 0.000 0.995 195 T CB 0.713 69.647 68.868 0.109 0.000 1.051 195 T HN 0.414 nan 8.240 nan 0.000 0.470 196 F N -0.669 119.343 119.950 0.103 0.000 2.668 196 F HA 0.882 5.410 4.527 0.001 0.000 0.309 196 F C -1.839 174.022 175.800 0.102 0.000 1.117 196 F CA -1.639 56.362 58.000 0.002 0.000 0.951 196 F CB 1.308 40.223 39.000 -0.142 0.000 1.323 196 F HN 0.948 nan 8.300 nan 0.000 0.451 197 W N 0.984 122.295 121.300 0.017 0.000 3.107 197 W HA 0.711 5.371 4.660 0.001 0.000 0.331 197 W C -2.781 173.760 176.519 0.038 0.000 1.204 197 W CA -1.360 55.965 57.345 -0.033 0.000 1.184 197 W CB 0.863 30.357 29.460 0.056 0.000 1.421 197 W HN 0.624 nan 8.180 nan 0.000 0.544 198 Y N 1.455 122.077 120.300 0.537 0.000 2.409 198 Y HA 0.226 4.777 4.550 0.001 0.000 0.343 198 Y C 0.214 176.445 175.900 0.551 0.000 0.973 198 Y CA -1.477 56.825 58.100 0.338 0.000 1.064 198 Y CB 1.093 39.736 38.460 0.304 0.000 1.207 198 Y HN 0.280 nan 8.280 nan 0.000 0.452 199 D N 2.720 123.492 120.400 0.621 0.000 2.348 199 D HA 0.140 4.781 4.640 0.001 0.000 0.253 199 D C 0.378 176.995 176.300 0.528 0.000 1.161 199 D CA 0.091 54.420 54.000 0.550 0.000 0.876 199 D CB 1.033 42.020 40.800 0.311 0.000 1.160 199 D HN 0.641 nan 8.370 nan 0.000 0.459 200 M N 2.527 122.398 119.600 0.451 0.000 2.556 200 M HA 0.070 4.551 4.480 0.001 0.000 0.245 200 M C 0.237 176.752 176.300 0.358 0.000 1.128 200 M CA 0.373 55.922 55.300 0.415 0.000 1.069 200 M CB 0.240 33.004 32.600 0.273 0.000 1.469 200 M HN 0.200 nan 8.290 nan 0.000 0.494 201 M N 1.394 121.195 119.600 0.337 0.000 2.537 201 M HA 0.458 4.939 4.480 0.001 0.000 0.324 201 M C -2.368 174.023 176.300 0.151 0.000 1.187 201 M CA -2.695 52.730 55.300 0.207 0.000 0.993 201 M CB 0.803 33.552 32.600 0.248 0.000 1.666 201 M HN -0.230 nan 8.290 nan 0.000 0.461 202 P HA 0.255 nan 4.420 nan 0.000 0.274 202 P C -0.840 176.223 177.300 -0.394 0.000 1.231 202 P CA -0.381 62.467 63.100 -0.420 0.000 0.790 202 P CB 0.443 31.382 31.700 -1.268 0.000 0.951 203 A N 3.870 126.431 122.820 -0.432 0.000 2.466 203 A HA 0.331 4.652 4.320 0.001 0.000 0.238 203 A C -1.992 175.508 177.584 -0.139 0.000 1.074 203 A CA -0.939 50.732 52.037 -0.611 0.000 0.774 203 A CB -1.682 17.147 19.000 -0.285 0.000 1.015 203 A HN 0.429 nan 8.150 nan 0.000 0.498 204 P HA 0.413 nan 4.420 nan 0.000 0.268 204 P C 0.594 177.992 177.300 0.162 0.000 1.208 204 P CA 1.529 64.696 63.100 0.111 0.000 0.777 204 P CB 0.536 32.283 31.700 0.078 0.000 0.875 205 G N 1.913 110.814 108.800 0.169 0.000 2.343 205 G HA2 -0.020 3.941 3.960 0.001 0.000 0.562 205 G HA3 -0.020 3.941 3.960 0.001 0.000 0.562 205 G C -0.348 174.557 174.900 0.010 0.000 1.269 205 G CA 0.075 45.237 45.100 0.103 0.000 1.011 205 G HN 0.508 nan 8.290 nan 0.000 0.498 206 D N -0.589 119.790 120.400 -0.035 0.000 2.379 206 D HA 0.156 4.797 4.640 0.001 0.000 0.208 206 D C 0.472 176.733 176.300 -0.065 0.000 1.065 206 D CA 0.564 54.467 54.000 -0.163 0.000 0.848 206 D CB 0.399 41.136 40.800 -0.105 0.000 0.949 206 D HN 0.291 nan 8.370 nan 0.000 0.509 207 K N 0.330 120.805 120.400 0.125 0.000 2.203 207 K HA 0.409 4.730 4.320 0.001 0.000 0.251 207 K C -1.319 175.547 176.600 0.444 0.000 0.944 207 K CA -0.846 55.566 56.287 0.208 0.000 0.829 207 K CB 2.113 34.681 32.500 0.114 0.000 1.125 207 K HN -0.001 nan 8.250 nan 0.000 0.430 208 F N 2.010 122.091 119.950 0.217 0.000 2.507 208 F HA 0.225 4.753 4.527 0.001 0.000 0.328 208 F C -0.644 175.175 175.800 0.032 0.000 1.136 208 F CA -1.376 56.684 58.000 0.101 0.000 0.930 208 F CB 1.213 40.236 39.000 0.040 0.000 1.166 208 F HN 0.333 nan 8.300 nan 0.000 0.436 209 D N 5.374 125.419 120.400 -0.592 0.000 2.412 209 D HA 0.181 4.822 4.640 0.001 0.000 0.224 209 D C 0.682 176.485 176.300 -0.827 0.000 1.093 209 D CA 0.102 53.806 54.000 -0.494 0.000 0.850 209 D CB 1.413 42.055 40.800 -0.262 0.000 1.046 209 D HN 0.776 nan 8.370 nan 0.000 0.507 210 Q N 1.455 120.862 119.800 -0.654 0.000 2.050 210 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 210 Q C 1.988 177.704 176.000 -0.474 0.000 0.980 210 Q CA 1.829 57.329 55.803 -0.504 0.000 0.840 210 Q CB 0.040 28.689 28.738 -0.147 0.000 0.898 210 Q HN 0.595 nan 8.270 nan 0.000 0.424 211 S N 0.647 115.968 115.700 -0.630 0.000 2.382 211 S HA -0.149 4.322 4.470 0.001 0.000 0.228 211 S C 1.802 176.228 174.600 -0.288 0.000 1.027 211 S CA 1.087 58.877 58.200 -0.682 0.000 0.991 211 S CB -0.134 62.732 63.200 -0.557 0.000 0.823 211 S HN 0.073 nan 8.310 nan 0.000 0.469 212 K N 0.710 120.950 120.400 -0.266 0.000 2.057 212 K HA 0.089 4.409 4.320 0.001 0.000 0.206 212 K C 1.863 178.313 176.600 -0.248 0.000 1.050 212 K CA 1.265 57.421 56.287 -0.217 0.000 0.935 212 K CB -0.860 31.541 32.500 -0.164 0.000 0.715 212 K HN 0.564 nan 8.250 nan 0.000 0.439 213 Y N 0.664 120.757 120.300 -0.345 0.000 2.163 213 Y HA -0.101 4.449 4.550 0.001 0.000 0.288 213 Y C 1.481 177.216 175.900 -0.275 0.000 1.136 213 Y CA 1.538 59.498 58.100 -0.233 0.000 1.147 213 Y CB -0.098 38.288 38.460 -0.123 0.000 0.987 213 Y HN -0.061 nan 8.280 nan 0.000 0.509 214 L N -0.085 120.992 121.223 -0.243 0.000 2.362 214 L HA -0.200 4.141 4.340 0.001 0.000 0.219 214 L C 2.512 179.008 176.870 -0.624 0.000 1.134 214 L CA 0.959 55.654 54.840 -0.241 0.000 0.807 214 L CB -0.468 41.730 42.059 0.231 0.000 0.927 214 L HN 0.374 nan 8.230 nan 0.000 0.447 215 M N 0.451 119.482 119.600 -0.948 0.000 2.346 215 M HA -0.247 4.233 4.480 0.001 0.000 0.263 215 M C 2.339 178.179 176.300 -0.766 0.000 1.064 215 M CA 1.547 56.053 55.300 -1.324 0.000 1.083 215 M CB -0.047 32.050 32.600 -0.838 0.000 1.399 215 M HN 0.379 nan 8.290 nan 0.000 0.435 216 M N -1.652 117.517 119.600 -0.718 0.000 2.346 216 M HA -0.190 4.291 4.480 0.001 0.000 0.263 216 M C 0.667 176.675 176.300 -0.486 0.000 1.064 216 M CA 1.654 56.578 55.300 -0.627 0.000 1.083 216 M CB -0.999 31.101 32.600 -0.833 0.000 1.399 216 M HN 0.124 nan 8.290 nan 0.000 0.435 217 Y N 2.105 122.202 120.300 -0.338 0.000 2.529 217 Y HA 0.040 4.591 4.550 0.001 0.000 0.290 217 Y C 1.996 177.863 175.900 -0.056 0.000 1.177 217 Y CA 0.270 58.267 58.100 -0.171 0.000 1.305 217 Y CB -1.309 37.116 38.460 -0.059 0.000 1.047 217 Y HN 0.578 nan 8.280 nan 0.000 0.522 218 N N 0.346 119.068 118.700 0.037 0.000 2.520 218 N HA -0.166 4.575 4.740 0.001 0.000 0.185 218 N C 0.808 176.365 175.510 0.078 0.000 1.068 218 N CA 1.433 54.558 53.050 0.124 0.000 0.911 218 N CB -0.579 37.980 38.487 0.119 0.000 0.961 218 N HN 0.424 nan 8.380 nan 0.000 0.446 219 D N -0.650 119.762 120.400 0.020 0.000 2.348 219 D HA -0.126 4.515 4.640 0.001 0.000 0.216 219 D C 0.201 176.514 176.300 0.022 0.000 0.970 219 D CA 0.132 54.133 54.000 0.002 0.000 0.889 219 D CB -0.956 39.811 40.800 -0.055 0.000 0.912 219 D HN 0.278 nan 8.370 nan 0.000 0.524 220 N N -0.689 118.037 118.700 0.043 0.000 2.725 220 N HA -0.259 4.481 4.740 0.001 0.000 0.249 220 N C -0.795 174.714 175.510 -0.003 0.000 1.103 220 N CA 0.812 53.877 53.050 0.025 0.000 0.707 220 N CB -1.031 37.479 38.487 0.038 0.000 1.043 220 N HN 0.222 nan 8.380 nan 0.000 0.553 221 K N 0.694 121.074 120.400 -0.033 0.000 2.472 221 K HA 0.150 4.471 4.320 0.001 0.000 0.280 221 K C -0.168 176.392 176.600 -0.067 0.000 1.028 221 K CA 0.578 56.803 56.287 -0.104 0.000 1.045 221 K CB 0.275 32.630 32.500 -0.242 0.000 0.902 221 K HN 0.294 nan 8.250 nan 0.000 0.478 222 T N 0.805 115.327 114.554 -0.054 0.000 2.912 222 T HA 0.711 5.061 4.350 0.001 0.000 0.288 222 T C -0.273 174.429 174.700 0.004 0.000 1.030 222 T CA -0.647 61.440 62.100 -0.022 0.000 1.020 222 T CB 1.353 70.213 68.868 -0.013 0.000 1.056 222 T HN 0.470 nan 8.240 nan 0.000 0.480 223 V N -1.439 118.495 119.914 0.033 0.000 3.040 223 V HA 0.715 4.835 4.120 0.001 0.000 0.312 223 V C -1.041 175.087 176.094 0.058 0.000 1.115 223 V CA -1.241 61.104 62.300 0.075 0.000 0.998 223 V CB 1.798 33.707 31.823 0.144 0.000 1.042 223 V HN 0.974 nan 8.190 nan 0.000 0.433 224 D N 1.725 122.164 120.400 0.065 0.000 2.336 224 D HA 0.321 4.962 4.640 0.001 0.000 0.249 224 D C 1.471 177.820 176.300 0.082 0.000 1.213 224 D CA 0.682 54.717 54.000 0.058 0.000 0.870 224 D CB 1.581 42.413 40.800 0.053 0.000 1.076 224 D HN 0.878 nan 8.370 nan 0.000 0.483 225 S N 3.755 119.514 115.700 0.099 0.000 2.400 225 S HA -0.221 4.250 4.470 0.001 0.000 0.232 225 S C 1.570 176.232 174.600 0.104 0.000 1.025 225 S CA 0.770 59.040 58.200 0.117 0.000 0.993 225 S CB -0.164 63.136 63.200 0.167 0.000 0.808 225 S HN 0.503 nan 8.310 nan 0.000 0.478 226 K N 1.133 121.612 120.400 0.132 0.000 2.217 226 K HA 0.036 4.357 4.320 0.001 0.000 0.202 226 K C 2.083 178.706 176.600 0.038 0.000 1.051 226 K CA 1.317 57.650 56.287 0.077 0.000 0.952 226 K CB -0.095 32.473 32.500 0.114 0.000 0.736 226 K HN 0.679 nan 8.250 nan 0.000 0.453 227 S N -0.480 115.248 115.700 0.047 0.000 2.559 227 S HA 0.082 4.553 4.470 0.001 0.000 0.226 227 S C 0.714 175.334 174.600 0.032 0.000 1.030 227 S CA -0.648 57.571 58.200 0.032 0.000 0.956 227 S CB -0.208 63.013 63.200 0.036 0.000 0.900 227 S HN -0.041 nan 8.310 nan 0.000 0.510 228 V N 1.490 121.434 119.914 0.050 0.000 2.963 228 V HA 0.391 4.512 4.120 0.001 0.000 0.306 228 V C -0.069 176.030 176.094 0.009 0.000 1.077 228 V CA -0.436 61.900 62.300 0.060 0.000 1.124 228 V CB 0.026 31.922 31.823 0.123 0.000 0.987 228 V HN 0.286 nan 8.190 nan 0.000 0.487 229 K N 3.130 123.524 120.400 -0.011 0.000 2.378 229 K HA 0.733 5.053 4.320 0.001 0.000 0.252 229 K C -1.246 175.270 176.600 -0.139 0.000 0.931 229 K CA -0.600 55.645 56.287 -0.070 0.000 0.794 229 K CB 2.382 34.852 32.500 -0.050 0.000 1.181 229 K HN 0.585 nan 8.250 nan 0.000 0.425 230 I N 2.108 122.543 120.570 -0.226 0.000 2.498 230 I HA 0.298 4.469 4.170 0.001 0.000 0.290 230 I C -0.602 175.328 176.117 -0.310 0.000 1.032 230 I CA -0.711 60.355 61.300 -0.389 0.000 1.073 230 I CB 2.137 39.829 38.000 -0.513 0.000 1.251 230 I HN 0.494 nan 8.210 nan 0.000 0.426 231 E N 5.065 125.093 120.200 -0.286 0.000 2.234 231 E HA 0.524 4.875 4.350 0.001 0.000 0.266 231 E C -1.396 175.033 176.600 -0.284 0.000 0.877 231 E CA -0.778 55.497 56.400 -0.209 0.000 0.758 231 E CB 3.370 33.029 29.700 -0.069 0.000 1.170 231 E HN 0.208 nan 8.360 nan 0.000 0.415 232 V N 3.688 123.405 119.914 -0.330 0.000 2.370 232 V HA 0.212 4.333 4.120 0.001 0.000 0.283 232 V C -0.463 175.336 176.094 -0.491 0.000 1.023 232 V CA -0.647 61.456 62.300 -0.328 0.000 0.857 232 V CB 1.014 32.708 31.823 -0.214 0.000 0.985 232 V HN 0.649 nan 8.190 nan 0.000 0.443 233 H N 6.194 124.958 119.070 -0.510 0.000 2.595 233 H HA 0.574 5.130 4.556 0.001 0.000 0.313 233 H C -0.866 174.225 175.328 -0.394 0.000 1.023 233 H CA -0.317 55.419 56.048 -0.519 0.000 1.218 233 H CB 1.784 30.956 29.762 -0.983 0.000 1.403 233 H HN 0.429 nan 8.280 nan 0.000 0.477 234 L N 2.565 123.692 121.223 -0.160 0.000 2.362 234 L HA 0.428 4.769 4.340 0.001 0.000 0.271 234 L C 0.334 177.224 176.870 0.033 0.000 1.002 234 L CA -0.895 53.858 54.840 -0.144 0.000 0.818 234 L CB 2.321 44.098 42.059 -0.471 0.000 1.298 234 L HN 0.543 nan 8.230 nan 0.000 0.420 235 T N -2.344 112.284 114.554 0.124 0.000 2.841 235 T HA 0.598 4.949 4.350 0.001 0.000 0.283 235 T C -0.083 174.763 174.700 0.244 0.000 1.000 235 T CA -0.741 61.454 62.100 0.158 0.000 0.977 235 T CB 1.647 70.582 68.868 0.113 0.000 0.979 235 T HN 0.642 nan 8.240 nan 0.000 0.446 236 T N -0.801 113.867 114.554 0.189 0.000 2.899 236 T HA 0.825 5.175 4.350 0.001 0.000 0.284 236 T C 0.683 175.417 174.700 0.057 0.000 1.004 236 T CA 0.213 62.376 62.100 0.105 0.000 1.043 236 T CB 1.218 70.099 68.868 0.022 0.000 1.013 236 T HN 1.447 nan 8.240 nan 0.000 0.518 237 K N -0.483 119.923 120.400 0.010 0.000 4.967 237 K HA 0.409 4.730 4.320 0.001 0.000 0.245 237 K C 0.934 177.537 176.600 0.006 0.000 2.615 237 K CA 1.226 57.522 56.287 0.015 0.000 1.362 237 K CB -1.996 30.530 32.500 0.043 0.000 2.653 237 K HN 2.520 nan 8.250 nan 0.000 0.326 238 N N 0.000 118.723 118.700 0.038 0.000 1.763 238 N HA 0.000 4.741 4.740 0.001 0.000 0.220 238 N CA 0.000 53.078 53.050 0.047 0.000 0.885 238 N CB 0.000 38.492 38.487 0.009 0.000 1.341 238 N HN 0.000 nan 8.380 nan 0.000 0.667