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 3dvw_1_A DATA FIRST_RESID 23 DATA SEQUENCE PAGLVEGQNY TVLANPIPQQ QAGKVEVLEF FGYFCPHCAH LEPVLSKHAK DATA SEQUENCE SFKDDMYLRT EHVVWQKEML TLARLAAAVD MAAADSKDVA NSHIFDAMVN DATA SEQUENCE QKIKLQNPEV LKKWLGEQTA FDGKKVLAAY ESPESQARAD KMQELTETFQ DATA SEQUENCE IDGTPTVIVG GKYKVEFADW ESGMNTIDLL ADKVREEQKA A 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.299 177.300 -0.001 0.000 1.155 23 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 23 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 24 A N 0.757 123.575 122.820 -0.003 0.000 2.371 24 A HA 0.625 4.945 4.320 -0.001 0.000 0.257 24 A C 1.184 178.763 177.584 -0.008 0.000 1.089 24 A CA 1.013 53.047 52.037 -0.006 0.000 0.794 24 A CB -0.186 18.809 19.000 -0.008 0.000 1.029 24 A HN 0.887 nan 8.150 nan 0.000 0.488 25 G N 0.059 108.851 108.800 -0.013 0.000 2.527 25 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.268 25 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.268 25 G C -0.024 174.868 174.900 -0.012 0.000 1.175 25 G CA 0.182 45.267 45.100 -0.025 0.000 0.962 25 G HN 1.201 nan 8.290 nan 0.000 0.560 26 L N 0.538 121.745 121.223 -0.026 0.000 2.319 26 L HA 0.529 4.868 4.340 -0.001 0.000 0.280 26 L C 0.068 177.035 176.870 0.162 0.000 1.099 26 L CA -0.624 54.232 54.840 0.027 0.000 0.828 26 L CB 1.268 43.211 42.059 -0.192 0.000 1.150 26 L HN 0.408 nan 8.230 nan 0.000 0.442 27 V N 3.333 123.380 119.914 0.220 0.000 2.443 27 V HA 0.180 4.300 4.120 -0.001 0.000 0.293 27 V C 0.093 176.147 176.094 -0.067 0.000 1.021 27 V CA -0.771 61.591 62.300 0.102 0.000 0.848 27 V CB 1.648 33.485 31.823 0.023 0.000 0.998 27 V HN 0.711 nan 8.190 nan 0.000 0.424 28 E N 3.040 123.086 120.200 -0.258 0.000 2.415 28 E HA 0.364 4.713 4.350 -0.001 0.000 0.263 28 E C 1.296 177.685 176.600 -0.351 0.000 0.995 28 E CA 1.172 57.154 56.400 -0.697 0.000 0.915 28 E CB 0.613 30.025 29.700 -0.480 0.000 0.951 28 E HN 1.071 nan 8.360 nan 0.000 0.449 29 G N 3.559 112.151 108.800 -0.347 0.000 2.217 29 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.246 29 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.246 29 G C 0.810 175.640 174.900 -0.116 0.000 0.990 29 G CA 0.642 45.637 45.100 -0.175 0.000 0.627 29 G HN 0.617 nan 8.290 nan 0.000 0.522 30 Q N -0.668 119.063 119.800 -0.114 0.000 2.622 30 Q HA 0.126 4.466 4.340 -0.001 0.000 0.208 30 Q C 2.107 178.087 176.000 -0.033 0.000 0.911 30 Q CA 0.943 56.712 55.803 -0.056 0.000 0.893 30 Q CB -0.009 28.708 28.738 -0.036 0.000 1.124 30 Q HN 0.535 nan 8.270 nan 0.000 0.634 31 N N -0.666 118.035 118.700 0.000 0.000 2.197 31 N HA 0.033 4.772 4.740 -0.001 0.000 0.201 31 N C -0.272 175.297 175.510 0.098 0.000 1.148 31 N CA -0.008 53.058 53.050 0.026 0.000 0.883 31 N CB 0.362 38.862 38.487 0.020 0.000 1.012 31 N HN 0.282 nan 8.380 nan 0.000 0.507 32 Y N -1.698 118.563 120.300 -0.065 0.000 2.609 32 Y HA 0.758 5.307 4.550 -0.001 0.000 0.336 32 Y C -1.011 174.894 175.900 0.007 0.000 1.129 32 Y CA -1.181 56.895 58.100 -0.039 0.000 1.040 32 Y CB 0.928 39.355 38.460 -0.056 0.000 1.310 32 Y HN 0.011 nan 8.280 nan 0.000 0.460 33 T N -0.457 114.086 114.554 -0.019 0.000 2.901 33 T HA 0.757 5.107 4.350 -0.001 0.000 0.293 33 T C -1.392 173.400 174.700 0.154 0.000 1.084 33 T CA -0.949 61.094 62.100 -0.096 0.000 1.008 33 T CB 1.590 70.438 68.868 -0.033 0.000 1.170 33 T HN 0.692 nan 8.240 nan 0.000 0.509 34 V N 2.208 122.191 119.914 0.116 0.000 2.398 34 V HA 0.385 4.504 4.120 -0.001 0.000 0.286 34 V C 0.364 176.506 176.094 0.079 0.000 1.026 34 V CA -1.045 61.362 62.300 0.178 0.000 0.868 34 V CB 1.137 33.076 31.823 0.193 0.000 0.982 34 V HN 0.790 nan 8.190 nan 0.000 0.443 35 L N 3.367 124.619 121.223 0.049 0.000 2.483 35 L HA 0.183 4.523 4.340 -0.001 0.000 0.276 35 L C 1.761 178.660 176.870 0.049 0.000 1.213 35 L CA 0.183 55.053 54.840 0.049 0.000 0.843 35 L CB 0.585 42.664 42.059 0.034 0.000 1.107 35 L HN 0.841 nan 8.230 nan 0.000 0.487 36 A N 2.701 125.561 122.820 0.066 0.000 1.969 36 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 36 A C 0.876 178.506 177.584 0.076 0.000 1.169 36 A CA 1.226 53.299 52.037 0.060 0.000 0.635 36 A CB -0.296 18.736 19.000 0.054 0.000 0.810 36 A HN 0.756 nan 8.150 nan 0.000 0.445 37 N N -0.123 118.655 118.700 0.129 0.000 2.461 37 N HA 0.379 5.119 4.740 -0.001 0.000 0.284 37 N C -3.252 172.396 175.510 0.229 0.000 1.049 37 N CA -2.128 51.034 53.050 0.188 0.000 0.889 37 N CB 2.076 40.700 38.487 0.228 0.000 1.365 37 N HN -0.006 nan 8.380 nan 0.000 0.499 38 P HA 0.257 nan 4.420 nan 0.000 0.275 38 P C -0.261 177.013 177.300 -0.044 0.000 1.228 38 P CA -0.152 62.945 63.100 -0.005 0.000 0.786 38 P CB 1.245 32.925 31.700 -0.033 0.000 0.927 39 I N 3.961 124.344 120.570 -0.312 0.000 2.352 39 I HA 0.171 4.340 4.170 -0.001 0.000 0.290 39 I C -1.901 174.128 176.117 -0.146 0.000 1.036 39 I CA -2.313 58.694 61.300 -0.488 0.000 1.336 39 I CB 0.491 38.099 38.000 -0.654 0.000 1.407 39 I HN 0.124 nan 8.210 nan 0.000 0.497 40 P HA 0.005 nan 4.420 nan 0.000 0.262 40 P C -0.733 176.573 177.300 0.010 0.000 1.182 40 P CA 0.044 63.160 63.100 0.026 0.000 0.761 40 P CB 0.355 32.103 31.700 0.079 0.000 0.795 41 Q N 2.044 121.855 119.800 0.020 0.000 2.340 41 Q HA 0.052 4.391 4.340 -0.001 0.000 0.249 41 Q C 1.261 177.319 176.000 0.096 0.000 0.957 41 Q CA -0.034 55.805 55.803 0.059 0.000 0.882 41 Q CB 0.743 29.528 28.738 0.078 0.000 1.235 41 Q HN 0.477 nan 8.270 nan 0.000 0.439 42 Q N 0.644 120.540 119.800 0.160 0.000 2.123 42 Q HA -0.129 4.211 4.340 -0.001 0.000 0.199 42 Q C -0.034 175.988 176.000 0.037 0.000 0.966 42 Q CA 1.088 56.952 55.803 0.101 0.000 0.845 42 Q CB 0.330 29.137 28.738 0.115 0.000 0.907 42 Q HN 0.500 nan 8.270 nan 0.000 0.439 43 Q N 0.006 119.842 119.800 0.060 0.000 2.341 43 Q HA 0.532 4.872 4.340 -0.001 0.000 0.268 43 Q C -1.355 174.671 176.000 0.044 0.000 1.013 43 Q CA -0.608 55.167 55.803 -0.047 0.000 0.798 43 Q CB 1.989 30.547 28.738 -0.301 0.000 1.253 43 Q HN 0.159 nan 8.270 nan 0.000 0.457 44 A N 1.287 124.118 122.820 0.019 0.000 2.407 44 A HA 0.534 4.853 4.320 -0.001 0.000 0.248 44 A C 1.211 178.812 177.584 0.027 0.000 1.082 44 A CA 0.790 52.844 52.037 0.029 0.000 0.785 44 A CB -0.154 18.855 19.000 0.016 0.000 1.020 44 A HN 1.046 nan 8.150 nan 0.000 0.489 45 G N 0.868 109.688 108.800 0.033 0.000 2.184 45 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.264 45 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.264 45 G C 0.287 175.211 174.900 0.041 0.000 0.975 45 G CA 1.042 46.159 45.100 0.027 0.000 0.642 45 G HN 0.854 nan 8.290 nan 0.000 0.536 46 K N -0.985 119.462 120.400 0.079 0.000 2.280 46 K HA 0.713 5.032 4.320 -0.001 0.000 0.234 46 K C -0.320 176.345 176.600 0.108 0.000 1.028 46 K CA -0.871 55.491 56.287 0.125 0.000 0.882 46 K CB 2.323 34.961 32.500 0.231 0.000 1.194 46 K HN 0.013 nan 8.250 nan 0.000 0.458 47 V N 1.709 121.660 119.914 0.062 0.000 2.311 47 V HA 0.175 4.294 4.120 -0.001 0.000 0.275 47 V C -0.269 175.683 176.094 -0.236 0.000 1.022 47 V CA -0.598 61.663 62.300 -0.066 0.000 0.830 47 V CB 0.904 32.660 31.823 -0.111 0.000 1.012 47 V HN 0.672 nan 8.190 nan 0.000 0.452 48 E N 3.852 123.858 120.200 -0.323 0.000 2.283 48 E HA 0.505 4.854 4.350 -0.001 0.000 0.278 48 E C -1.258 175.084 176.600 -0.430 0.000 1.027 48 E CA -0.458 55.525 56.400 -0.696 0.000 0.843 48 E CB 1.684 31.082 29.700 -0.502 0.000 1.062 48 E HN 0.482 nan 8.360 nan 0.000 0.401 49 V N 6.069 125.724 119.914 -0.432 0.000 2.334 49 V HA 0.249 4.368 4.120 -0.001 0.000 0.281 49 V C -0.672 175.331 176.094 -0.152 0.000 1.016 49 V CA -0.809 61.377 62.300 -0.190 0.000 0.832 49 V CB 1.082 32.872 31.823 -0.055 0.000 0.999 49 V HN 0.537 nan 8.190 nan 0.000 0.439 50 L N 4.819 125.966 121.223 -0.127 0.000 2.305 50 L HA 0.616 4.956 4.340 -0.001 0.000 0.284 50 L C -0.250 176.551 176.870 -0.115 0.000 1.013 50 L CA 0.030 54.767 54.840 -0.171 0.000 0.819 50 L CB 1.440 43.362 42.059 -0.228 0.000 1.227 50 L HN 0.768 nan 8.230 nan 0.000 0.417 51 E N 4.685 124.813 120.200 -0.120 0.000 2.133 51 E HA 0.301 4.650 4.350 -0.001 0.000 0.274 51 E C -1.502 175.059 176.600 -0.065 0.000 0.930 51 E CA -0.648 55.741 56.400 -0.017 0.000 0.770 51 E CB 0.716 30.420 29.700 0.007 0.000 1.104 51 E HN 0.553 nan 8.360 nan 0.000 0.403 52 F N 5.397 125.411 119.950 0.107 0.000 2.410 52 F HA 0.372 4.899 4.527 -0.000 0.000 0.348 52 F C 0.123 175.953 175.800 0.049 0.000 1.106 52 F CA -0.303 57.722 58.000 0.041 0.000 1.163 52 F CB 0.541 39.542 39.000 0.001 0.000 1.129 52 F HN 0.376 nan 8.300 nan 0.000 0.516 53 F N 0.066 119.936 119.950 -0.134 0.000 2.715 53 F HA 0.949 5.476 4.527 -0.001 0.000 0.318 53 F C -0.703 174.644 175.800 -0.754 0.000 1.141 53 F CA -1.428 56.384 58.000 -0.314 0.000 0.950 53 F CB 1.468 40.306 39.000 -0.270 0.000 1.374 53 F HN 0.573 nan 8.300 nan 0.000 0.477 54 G N -0.046 108.233 108.800 -0.869 0.000 2.591 54 G HA2 0.444 4.403 3.960 -0.001 0.000 0.306 54 G HA3 0.444 4.403 3.960 -0.001 0.000 0.306 54 G C -1.402 172.945 174.900 -0.922 0.000 1.334 54 G CA -0.634 43.432 45.100 -1.722 0.000 0.981 54 G HN 0.720 nan 8.290 nan 0.000 0.491 55 Y N 1.406 121.340 120.300 -0.610 0.000 2.497 55 Y HA -0.014 4.535 4.550 -0.001 0.000 0.292 55 Y C 2.343 178.181 175.900 -0.102 0.000 1.137 55 Y CA 0.904 58.822 58.100 -0.304 0.000 1.285 55 Y CB -0.232 38.093 38.460 -0.224 0.000 0.991 55 Y HN 0.678 nan 8.280 nan 0.000 0.556 56 F N -2.774 117.363 119.950 0.311 0.000 2.780 56 F HA 0.162 4.689 4.527 -0.001 0.000 0.299 56 F C 0.862 176.797 175.800 0.226 0.000 1.146 56 F CA -1.500 56.635 58.000 0.226 0.000 1.428 56 F CB -1.390 37.716 39.000 0.178 0.000 1.115 56 F HN -0.061 nan 8.300 nan 0.000 0.583 57 C N 4.325 123.824 119.300 0.331 0.000 2.281 57 C HA 0.393 4.853 4.460 -0.001 0.000 0.336 57 C C -0.802 174.307 174.990 0.198 0.000 1.217 57 C CA -1.981 57.266 59.018 0.383 0.000 1.730 57 C CB 0.182 28.089 27.740 0.278 0.000 2.338 57 C HN 0.157 nan 8.230 nan 0.000 0.521 58 P HA -0.147 nan 4.420 nan 0.000 0.216 58 P C 1.302 178.552 177.300 -0.085 0.000 1.150 58 P CA 1.671 64.746 63.100 -0.040 0.000 0.837 58 P CB -0.136 31.521 31.700 -0.071 0.000 0.786 59 H N -1.525 117.640 119.070 0.159 0.000 2.357 59 H HA -0.048 4.508 4.556 -0.001 0.000 0.301 59 H C 2.096 177.314 175.328 -0.184 0.000 1.082 59 H CA 1.191 57.355 56.048 0.194 0.000 1.342 59 H CB -1.074 28.880 29.762 0.319 0.000 1.389 59 H HN 0.186 nan 8.280 nan 0.000 0.511 60 C N 0.989 120.227 119.300 -0.103 0.000 2.425 60 C HA -0.074 4.385 4.460 -0.001 0.000 0.277 60 C C 3.163 177.621 174.990 -0.887 0.000 1.280 60 C CA 0.846 59.636 59.018 -0.381 0.000 1.744 60 C CB -1.057 26.649 27.740 -0.057 0.000 1.989 60 C HN 0.625 nan 8.230 nan 0.000 0.491 61 A N -0.430 121.845 122.820 -0.908 0.000 1.969 61 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 61 A C 1.706 178.836 177.584 -0.757 0.000 1.169 61 A CA 1.623 52.956 52.037 -1.174 0.000 0.635 61 A CB -0.833 17.791 19.000 -0.626 0.000 0.810 61 A HN 0.786 nan 8.150 nan 0.000 0.445 62 H N -1.648 117.152 119.070 -0.451 0.000 2.403 62 H HA 0.019 4.575 4.556 -0.001 0.000 0.298 62 H C 1.904 176.875 175.328 -0.596 0.000 1.059 62 H CA 1.135 56.990 56.048 -0.321 0.000 1.363 62 H CB 0.056 29.806 29.762 -0.019 0.000 1.410 62 H HN 0.410 nan 8.280 nan 0.000 0.528 63 L N 1.301 121.939 121.223 -0.975 0.000 2.131 63 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 63 L C 2.153 178.656 176.870 -0.611 0.000 1.092 63 L CA 1.608 55.713 54.840 -1.224 0.000 0.759 63 L CB -0.420 40.709 42.059 -1.551 0.000 0.903 63 L HN 0.161 nan 8.230 nan 0.000 0.435 64 E N 0.434 120.289 120.200 -0.575 0.000 2.049 64 E HA -0.187 4.162 4.350 -0.001 0.000 0.198 64 E C -0.537 175.926 176.600 -0.229 0.000 1.007 64 E CA 2.337 58.498 56.400 -0.397 0.000 0.809 64 E CB -1.343 28.075 29.700 -0.469 0.000 0.749 64 E HN 0.424 nan 8.360 nan 0.000 0.450 65 P HA -0.112 nan 4.420 nan 0.000 0.218 65 P C 1.463 178.725 177.300 -0.064 0.000 1.149 65 P CA 1.064 64.109 63.100 -0.092 0.000 0.817 65 P CB 0.039 31.707 31.700 -0.054 0.000 0.785 66 V N 0.076 119.944 119.914 -0.077 0.000 2.323 66 V HA -0.180 3.940 4.120 -0.001 0.000 0.244 66 V C 2.631 178.727 176.094 0.002 0.000 1.041 66 V CA 1.388 63.682 62.300 -0.009 0.000 1.025 66 V CB -1.255 30.587 31.823 0.032 0.000 0.656 66 V HN 0.026 nan 8.190 nan 0.000 0.451 67 L N 1.100 122.287 121.223 -0.061 0.000 2.056 67 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 67 L C 2.712 179.544 176.870 -0.064 0.000 1.078 67 L CA 2.438 57.263 54.840 -0.025 0.000 0.749 67 L CB -0.733 41.276 42.059 -0.082 0.000 0.901 67 L HN 0.501 nan 8.230 nan 0.000 0.433 68 S N -0.927 114.712 115.700 -0.101 0.000 2.368 68 S HA -0.278 4.192 4.470 -0.001 0.000 0.225 68 S C 2.122 176.655 174.600 -0.112 0.000 1.030 68 S CA 1.364 59.491 58.200 -0.121 0.000 0.999 68 S CB -0.667 62.473 63.200 -0.099 0.000 0.844 68 S HN 0.549 nan 8.310 nan 0.000 0.459 69 K N 0.651 121.017 120.400 -0.057 0.000 2.026 69 K HA -0.254 4.065 4.320 -0.001 0.000 0.208 69 K C 2.315 178.892 176.600 -0.039 0.000 1.048 69 K CA 1.778 58.045 56.287 -0.033 0.000 0.929 69 K CB -0.449 32.058 32.500 0.013 0.000 0.713 69 K HN 0.531 nan 8.250 nan 0.000 0.439 70 H N -0.119 118.892 119.070 -0.099 0.000 2.387 70 H HA -0.008 4.548 4.556 -0.001 0.000 0.299 70 H C 1.594 176.749 175.328 -0.289 0.000 1.090 70 H CA 1.824 57.822 56.048 -0.084 0.000 1.332 70 H CB -0.182 29.591 29.762 0.018 0.000 1.386 70 H HN 0.380 nan 8.280 nan 0.000 0.516 71 A N 0.649 123.133 122.820 -0.558 0.000 2.070 71 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 71 A C 2.069 179.181 177.584 -0.787 0.000 1.159 71 A CA 1.233 52.474 52.037 -1.327 0.000 0.656 71 A CB -0.220 18.206 19.000 -0.956 0.000 0.800 71 A HN 0.259 nan 8.150 nan 0.000 0.453 72 K N 0.717 120.883 120.400 -0.391 0.000 2.280 72 K HA -0.083 4.236 4.320 -0.001 0.000 0.202 72 K C 1.966 178.477 176.600 -0.148 0.000 1.047 72 K CA 1.453 57.615 56.287 -0.209 0.000 0.942 72 K CB -0.612 31.811 32.500 -0.128 0.000 0.739 72 K HN 0.673 nan 8.250 nan 0.000 0.457 73 S N -0.075 115.512 115.700 -0.188 0.000 2.593 73 S HA 0.079 4.548 4.470 -0.001 0.000 0.217 73 S C 0.596 175.234 174.600 0.064 0.000 0.966 73 S CA -0.519 57.628 58.200 -0.089 0.000 0.914 73 S CB -0.296 62.803 63.200 -0.167 0.000 0.776 73 S HN -0.075 nan 8.310 nan 0.000 0.523 74 F N 3.531 123.397 119.950 -0.139 0.000 2.563 74 F HA 0.374 4.900 4.527 -0.002 0.000 0.363 74 F C 1.228 177.001 175.800 -0.045 0.000 1.123 74 F CA -1.205 56.743 58.000 -0.086 0.000 1.307 74 F CB 0.260 39.231 39.000 -0.049 0.000 1.115 74 F HN 0.013 nan 8.300 nan 0.000 0.592 75 K N 1.812 122.285 120.400 0.121 0.000 2.149 75 K HA 0.028 4.347 4.320 -0.001 0.000 0.245 75 K C 0.731 177.379 176.600 0.080 0.000 1.024 75 K CA -0.264 56.061 56.287 0.064 0.000 0.899 75 K CB 0.372 32.880 32.500 0.013 0.000 1.038 75 K HN 0.403 nan 8.250 nan 0.000 0.496 76 D N 0.914 121.347 120.400 0.055 0.000 2.310 76 D HA -0.132 4.507 4.640 -0.001 0.000 0.212 76 D C 0.873 177.208 176.300 0.059 0.000 0.965 76 D CA 1.022 55.055 54.000 0.056 0.000 0.879 76 D CB 0.055 40.875 40.800 0.033 0.000 0.921 76 D HN 0.535 nan 8.370 nan 0.000 0.510 77 D N -0.806 119.623 120.400 0.049 0.000 2.340 77 D HA -0.028 4.611 4.640 -0.001 0.000 0.217 77 D C 0.468 176.820 176.300 0.088 0.000 1.081 77 D CA -0.041 53.993 54.000 0.056 0.000 0.842 77 D CB 0.001 40.817 40.800 0.027 0.000 0.934 77 D HN 0.124 nan 8.370 nan 0.000 0.511 78 M N 0.425 120.074 119.600 0.082 0.000 2.578 78 M HA 0.490 4.970 4.480 -0.001 0.000 0.321 78 M C -1.231 175.225 176.300 0.260 0.000 1.182 78 M CA -1.139 54.174 55.300 0.022 0.000 0.965 78 M CB 2.342 34.766 32.600 -0.293 0.000 1.694 78 M HN 0.023 nan 8.290 nan 0.000 0.461 79 Y N 0.062 120.393 120.300 0.052 0.000 2.581 79 Y HA 0.743 5.293 4.550 -0.000 0.000 0.337 79 Y C -1.980 174.055 175.900 0.226 0.000 1.108 79 Y CA -1.587 56.620 58.100 0.179 0.000 1.033 79 Y CB 1.016 39.523 38.460 0.079 0.000 1.318 79 Y HN 0.532 nan 8.280 nan 0.000 0.459 80 L N 4.271 125.671 121.223 0.296 0.000 2.257 80 L HA 0.549 4.888 4.340 -0.001 0.000 0.290 80 L C -0.284 176.648 176.870 0.103 0.000 1.044 80 L CA -0.562 54.375 54.840 0.160 0.000 0.810 80 L CB 0.845 42.980 42.059 0.126 0.000 1.193 80 L HN 0.845 nan 8.230 nan 0.000 0.425 81 R N 3.169 123.669 120.500 0.000 0.000 2.407 81 R HA 0.689 5.028 4.340 -0.001 0.000 0.303 81 R C -0.970 175.299 176.300 -0.052 0.000 0.981 81 R CA -0.167 55.947 56.100 0.023 0.000 0.905 81 R CB 1.073 31.376 30.300 0.004 0.000 1.099 81 R HN 0.798 nan 8.270 nan 0.000 0.459 82 T N 0.623 115.162 114.554 -0.025 0.000 2.863 82 T HA 0.494 4.843 4.350 -0.001 0.000 0.285 82 T C -0.871 173.858 174.700 0.047 0.000 1.009 82 T CA -0.972 61.129 62.100 0.002 0.000 0.989 82 T CB 2.062 70.912 68.868 -0.030 0.000 1.004 82 T HN 0.486 nan 8.240 nan 0.000 0.455 83 E N 1.547 121.756 120.200 0.014 0.000 2.275 83 E HA 0.226 4.575 4.350 -0.001 0.000 0.270 83 E C -1.134 175.339 176.600 -0.212 0.000 0.882 83 E CA -0.716 55.641 56.400 -0.073 0.000 0.758 83 E CB 1.771 31.318 29.700 -0.254 0.000 1.195 83 E HN 0.750 nan 8.360 nan 0.000 0.419 84 H N 2.334 121.105 119.070 -0.498 0.000 2.646 84 H HA 0.206 4.761 4.556 -0.001 0.000 0.325 84 H C 0.157 175.191 175.328 -0.490 0.000 1.075 84 H CA -0.320 55.153 56.048 -0.959 0.000 1.421 84 H CB 1.017 30.270 29.762 -0.847 0.000 1.461 84 H HN 0.344 nan 8.280 nan 0.000 0.525 85 V N 3.326 122.922 119.914 -0.529 0.000 2.963 85 V HA 0.216 4.335 4.120 -0.001 0.000 0.306 85 V C 0.113 176.013 176.094 -0.324 0.000 1.077 85 V CA -0.577 61.422 62.300 -0.501 0.000 1.124 85 V CB 0.899 32.021 31.823 -1.168 0.000 0.987 85 V HN 0.423 nan 8.190 nan 0.000 0.487 86 V N 4.585 124.321 119.914 -0.296 0.000 2.357 86 V HA 0.294 4.414 4.120 -0.001 0.000 0.281 86 V C -0.269 175.830 176.094 0.008 0.000 1.015 86 V CA -0.214 62.025 62.300 -0.102 0.000 0.827 86 V CB 1.144 32.959 31.823 -0.013 0.000 1.018 86 V HN 1.062 nan 8.190 nan 0.000 0.432 87 W N 3.342 124.694 121.300 0.087 0.000 3.103 87 W HA 0.312 4.972 4.660 -0.001 0.000 0.325 87 W C 0.833 177.366 176.519 0.023 0.000 1.170 87 W CA -0.063 57.309 57.345 0.045 0.000 1.712 87 W CB 0.451 29.936 29.460 0.041 0.000 1.068 87 W HN 0.691 nan 8.180 nan 0.000 0.592 88 Q N -1.010 118.922 119.800 0.220 0.000 2.633 88 Q HA 0.197 4.536 4.340 -0.001 0.000 0.289 88 Q C 0.759 176.811 176.000 0.087 0.000 0.940 88 Q CA -0.654 55.226 55.803 0.128 0.000 0.785 88 Q CB 1.237 30.039 28.738 0.106 0.000 1.467 88 Q HN 0.028 nan 8.270 nan 0.000 0.401 89 K N 0.265 120.701 120.400 0.060 0.000 2.152 89 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 89 K C 0.766 177.390 176.600 0.040 0.000 1.048 89 K CA 2.084 58.397 56.287 0.043 0.000 0.933 89 K CB -0.010 32.510 32.500 0.033 0.000 0.721 89 K HN 0.557 nan 8.250 nan 0.000 0.447 90 E N 0.684 120.911 120.200 0.045 0.000 2.268 90 E HA -0.053 4.297 4.350 -0.001 0.000 0.195 90 E C 1.768 178.396 176.600 0.047 0.000 0.995 90 E CA 0.969 57.394 56.400 0.042 0.000 0.836 90 E CB -0.073 29.651 29.700 0.039 0.000 0.763 90 E HN 0.375 nan 8.360 nan 0.000 0.491 91 M N -0.061 119.575 119.600 0.060 0.000 2.562 91 M HA 0.034 4.513 4.480 -0.001 0.000 0.257 91 M C 1.212 177.501 176.300 -0.018 0.000 1.099 91 M CA 0.535 55.873 55.300 0.063 0.000 1.099 91 M CB 0.222 32.897 32.600 0.126 0.000 1.427 91 M HN 0.151 nan 8.290 nan 0.000 0.489 92 L N -0.435 120.785 121.223 -0.005 0.000 2.127 92 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 92 L C 2.144 178.997 176.870 -0.030 0.000 1.089 92 L CA 1.355 56.178 54.840 -0.027 0.000 0.757 92 L CB -0.827 41.228 42.059 -0.007 0.000 0.899 92 L HN 0.310 nan 8.230 nan 0.000 0.434 93 T N 0.095 114.655 114.554 0.010 0.000 2.746 93 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 93 T C 1.914 176.639 174.700 0.042 0.000 1.039 93 T CA 1.235 63.380 62.100 0.074 0.000 1.142 93 T CB -0.192 68.726 68.868 0.084 0.000 0.866 93 T HN 0.224 nan 8.240 nan 0.000 0.444 94 L N 0.655 121.826 121.223 -0.088 0.000 2.093 94 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 94 L C 3.062 179.673 176.870 -0.432 0.000 1.085 94 L CA 1.018 55.719 54.840 -0.231 0.000 0.755 94 L CB -0.688 41.170 42.059 -0.334 0.000 0.904 94 L HN 0.230 nan 8.230 nan 0.000 0.435 95 A N 0.217 122.752 122.820 -0.475 0.000 1.902 95 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 95 A C 2.440 179.977 177.584 -0.078 0.000 1.181 95 A CA 1.833 53.692 52.037 -0.297 0.000 0.623 95 A CB -0.564 18.333 19.000 -0.172 0.000 0.818 95 A HN 0.341 nan 8.150 nan 0.000 0.443 96 R N -0.902 119.580 120.500 -0.030 0.000 2.092 96 R HA -0.094 4.245 4.340 -0.001 0.000 0.231 96 R C 2.034 178.435 176.300 0.168 0.000 1.119 96 R CA 1.423 57.522 56.100 -0.002 0.000 0.970 96 R CB -0.370 29.852 30.300 -0.130 0.000 0.864 96 R HN 0.448 nan 8.270 nan 0.000 0.440 97 L N 0.677 122.059 121.223 0.264 0.000 2.012 97 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 97 L C 2.201 179.221 176.870 0.250 0.000 1.073 97 L CA 2.228 57.226 54.840 0.264 0.000 0.748 97 L CB -0.764 41.359 42.059 0.107 0.000 0.891 97 L HN 0.219 nan 8.230 nan 0.000 0.431 98 A N -0.413 122.585 122.820 0.297 0.000 1.902 98 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 98 A C 2.476 180.181 177.584 0.201 0.000 1.181 98 A CA 1.990 54.243 52.037 0.360 0.000 0.623 98 A CB -1.264 17.905 19.000 0.280 0.000 0.818 98 A HN 0.613 nan 8.150 nan 0.000 0.443 99 A N -0.091 122.806 122.820 0.127 0.000 1.883 99 A HA 0.101 4.420 4.320 -0.001 0.000 0.217 99 A C 2.532 180.170 177.584 0.091 0.000 1.186 99 A CA 2.347 54.433 52.037 0.082 0.000 0.624 99 A CB -1.106 17.916 19.000 0.036 0.000 0.822 99 A HN 1.123 nan 8.150 nan 0.000 0.444 100 A N -0.695 122.200 122.820 0.126 0.000 1.902 100 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 100 A C 2.243 179.899 177.584 0.120 0.000 1.181 100 A CA 1.803 53.925 52.037 0.143 0.000 0.623 100 A CB -0.936 18.210 19.000 0.243 0.000 0.818 100 A HN 0.401 nan 8.150 nan 0.000 0.443 101 V N 0.373 120.353 119.914 0.111 0.000 2.295 101 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 101 V C 2.370 178.482 176.094 0.029 0.000 1.049 101 V CA 2.413 64.736 62.300 0.038 0.000 1.024 101 V CB -0.740 31.084 31.823 0.003 0.000 0.648 101 V HN 0.551 nan 8.190 nan 0.000 0.447 102 D N -0.584 119.848 120.400 0.054 0.000 2.144 102 D HA -0.142 4.498 4.640 -0.001 0.000 0.199 102 D C 2.174 178.494 176.300 0.034 0.000 0.984 102 D CA 1.378 55.401 54.000 0.038 0.000 0.834 102 D CB -0.119 40.713 40.800 0.053 0.000 0.955 102 D HN 0.362 nan 8.370 nan 0.000 0.465 103 M N -0.447 119.179 119.600 0.044 0.000 2.059 103 M HA -0.121 4.358 4.480 -0.001 0.000 0.259 103 M C 1.897 178.219 176.300 0.038 0.000 1.072 103 M CA 2.097 57.420 55.300 0.038 0.000 1.117 103 M CB 0.024 32.651 32.600 0.044 0.000 1.320 103 M HN 0.054 nan 8.290 nan 0.000 0.408 104 A N -1.419 121.432 122.820 0.053 0.000 2.419 104 A HA 0.564 4.883 4.320 -0.001 0.000 0.233 104 A C 1.898 179.523 177.584 0.068 0.000 1.217 104 A CA 0.444 52.517 52.037 0.059 0.000 0.944 104 A CB -0.240 18.806 19.000 0.076 0.000 1.025 104 A HN 0.374 nan 8.150 nan 0.000 0.524 105 A N -0.545 122.307 122.820 0.053 0.000 2.119 105 A HA 0.431 4.750 4.320 -0.001 0.000 0.216 105 A C 1.805 179.405 177.584 0.027 0.000 1.152 105 A CA 1.523 53.590 52.037 0.051 0.000 0.708 105 A CB -0.765 18.192 19.000 -0.071 0.000 0.805 105 A HN 2.043 nan 8.150 nan 0.000 0.460 106 A N -0.014 122.814 122.820 0.013 0.000 5.308 106 A HA -0.352 3.967 4.320 -0.001 0.000 0.321 106 A C 1.019 178.600 177.584 -0.005 0.000 1.849 106 A CA 1.617 53.658 52.037 0.007 0.000 0.713 106 A CB -1.749 17.260 19.000 0.015 0.000 1.360 106 A HN 0.408 nan 8.150 nan 0.000 0.384 107 D N 0.456 120.856 120.400 -0.001 0.000 2.363 107 D HA 0.211 4.850 4.640 -0.001 0.000 0.226 107 D C 1.056 177.348 176.300 -0.014 0.000 1.020 107 D CA 1.149 55.144 54.000 -0.009 0.000 0.892 107 D CB -0.166 40.631 40.800 -0.006 0.000 0.900 107 D HN 0.367 nan 8.370 nan 0.000 0.531 108 S N -0.149 115.546 115.700 -0.008 0.000 2.601 108 S HA 0.061 4.531 4.470 -0.001 0.000 0.244 108 S C 1.523 176.071 174.600 -0.087 0.000 1.001 108 S CA -0.495 57.695 58.200 -0.017 0.000 0.984 108 S CB 1.006 64.237 63.200 0.050 0.000 0.842 108 S HN 0.175 nan 8.310 nan 0.000 0.474 109 K N 2.068 122.411 120.400 -0.094 0.000 2.057 109 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 109 K C 0.878 177.382 176.600 -0.159 0.000 1.049 109 K CA 1.725 57.925 56.287 -0.145 0.000 0.931 109 K CB -0.038 32.407 32.500 -0.092 0.000 0.714 109 K HN 0.101 nan 8.250 nan 0.000 0.440 110 D N 0.440 120.774 120.400 -0.109 0.000 2.117 110 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 110 D C 1.952 178.200 176.300 -0.086 0.000 0.987 110 D CA 1.734 55.682 54.000 -0.088 0.000 0.829 110 D CB -0.285 40.474 40.800 -0.068 0.000 0.961 110 D HN 0.279 nan 8.370 nan 0.000 0.460 111 V N -0.605 119.245 119.914 -0.106 0.000 2.427 111 V HA -0.081 4.039 4.120 -0.001 0.000 0.248 111 V C 2.346 178.280 176.094 -0.266 0.000 1.051 111 V CA 1.575 63.801 62.300 -0.123 0.000 1.048 111 V CB -1.149 30.610 31.823 -0.107 0.000 0.666 111 V HN 0.123 nan 8.190 nan 0.000 0.456 112 A N 1.402 123.942 122.820 -0.467 0.000 1.865 112 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 112 A C 2.141 179.494 177.584 -0.384 0.000 1.191 112 A CA 2.231 53.712 52.037 -0.927 0.000 0.623 112 A CB -0.941 17.197 19.000 -1.436 0.000 0.826 112 A HN 0.606 nan 8.150 nan 0.000 0.444 113 N N -0.077 118.488 118.700 -0.224 0.000 2.120 113 N HA -0.126 4.613 4.740 -0.001 0.000 0.188 113 N C 2.060 177.634 175.510 0.108 0.000 1.024 113 N CA 1.501 54.511 53.050 -0.067 0.000 0.852 113 N CB -0.529 37.954 38.487 -0.008 0.000 1.003 113 N HN 0.493 nan 8.380 nan 0.000 0.424 114 S N 0.276 116.063 115.700 0.145 0.000 2.359 114 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 114 S C 1.723 176.503 174.600 0.299 0.000 1.035 114 S CA 1.102 59.444 58.200 0.237 0.000 1.018 114 S CB -0.341 62.959 63.200 0.166 0.000 0.876 114 S HN 0.446 nan 8.310 nan 0.000 0.448 115 H N 0.020 119.176 119.070 0.144 0.000 2.352 115 H HA -0.052 4.504 4.556 -0.001 0.000 0.299 115 H C 2.157 177.633 175.328 0.247 0.000 1.097 115 H CA 1.748 57.951 56.048 0.258 0.000 1.311 115 H CB -0.117 29.888 29.762 0.406 0.000 1.377 115 H HN 0.408 nan 8.280 nan 0.000 0.504 116 I N 0.013 120.687 120.570 0.172 0.000 2.233 116 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 116 I C 1.959 177.948 176.117 -0.213 0.000 1.093 116 I CA 0.872 62.012 61.300 -0.267 0.000 1.380 116 I CB -0.272 37.228 38.000 -0.833 0.000 1.067 116 I HN 0.088 nan 8.210 nan 0.000 0.413 117 F N 1.237 121.183 119.950 -0.006 0.000 2.126 117 F HA -0.286 4.240 4.527 -0.001 0.000 0.299 117 F C 2.264 178.061 175.800 -0.005 0.000 1.096 117 F CA 2.042 60.063 58.000 0.035 0.000 1.255 117 F CB -0.737 38.275 39.000 0.021 0.000 0.997 117 F HN 0.127 nan 8.300 nan 0.000 0.479 118 D N -0.520 120.002 120.400 0.203 0.000 2.144 118 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 118 D C 2.224 178.566 176.300 0.071 0.000 0.978 118 D CA 1.114 55.181 54.000 0.113 0.000 0.833 118 D CB -0.164 40.694 40.800 0.097 0.000 0.961 118 D HN 0.146 nan 8.370 nan 0.000 0.470 119 A N 0.128 122.978 122.820 0.051 0.000 1.892 119 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 119 A C 2.247 179.789 177.584 -0.071 0.000 1.188 119 A CA 1.688 53.705 52.037 -0.034 0.000 0.631 119 A CB -0.536 18.318 19.000 -0.243 0.000 0.822 119 A HN 0.284 nan 8.150 nan 0.000 0.447 120 M N -1.266 118.297 119.600 -0.062 0.000 2.216 120 M HA -0.050 4.429 4.480 -0.001 0.000 0.264 120 M C 2.127 178.467 176.300 0.067 0.000 1.080 120 M CA 1.170 56.468 55.300 -0.003 0.000 1.153 120 M CB -0.334 32.291 32.600 0.042 0.000 1.356 120 M HN 0.243 nan 8.290 nan 0.000 0.432 121 V N 0.746 120.719 119.914 0.098 0.000 2.488 121 V HA -0.142 3.977 4.120 -0.001 0.000 0.246 121 V C 1.704 177.829 176.094 0.052 0.000 1.046 121 V CA 1.394 63.749 62.300 0.092 0.000 1.053 121 V CB -0.572 31.303 31.823 0.086 0.000 0.679 121 V HN 0.455 nan 8.190 nan 0.000 0.458 122 N N -0.650 118.074 118.700 0.041 0.000 2.463 122 N HA 0.031 4.770 4.740 -0.001 0.000 0.183 122 N C 1.726 177.253 175.510 0.029 0.000 1.064 122 N CA 0.434 53.502 53.050 0.030 0.000 0.879 122 N CB 0.274 38.775 38.487 0.024 0.000 1.148 122 N HN 0.497 nan 8.380 nan 0.000 0.451 123 Q N 0.385 120.202 119.800 0.028 0.000 2.356 123 Q HA 0.170 4.509 4.340 -0.001 0.000 0.205 123 Q C -0.306 175.704 176.000 0.016 0.000 0.901 123 Q CA 0.035 55.854 55.803 0.026 0.000 0.938 123 Q CB 0.520 29.280 28.738 0.036 0.000 1.081 123 Q HN -0.144 nan 8.270 nan 0.000 0.517 124 K N -0.003 120.406 120.400 0.014 0.000 3.160 124 K HA -0.174 4.145 4.320 -0.001 0.000 0.280 124 K C -0.814 175.779 176.600 -0.011 0.000 1.154 124 K CA 0.548 56.842 56.287 0.011 0.000 0.822 124 K CB -2.247 30.264 32.500 0.018 0.000 1.239 124 K HN 0.301 nan 8.250 nan 0.000 0.489 125 I N 1.021 121.564 120.570 -0.045 0.000 2.496 125 I HA -0.015 4.155 4.170 -0.001 0.000 0.285 125 I C 0.914 176.963 176.117 -0.113 0.000 1.080 125 I CA -0.010 61.237 61.300 -0.089 0.000 1.404 125 I CB 0.608 38.509 38.000 -0.166 0.000 1.403 125 I HN -0.017 nan 8.210 nan 0.000 0.539 126 K N 7.018 127.367 120.400 -0.085 0.000 2.502 126 K HA 0.221 4.541 4.320 -0.001 0.000 0.244 126 K C 0.784 177.320 176.600 -0.106 0.000 1.249 126 K CA -0.093 56.155 56.287 -0.065 0.000 1.193 126 K CB 0.153 32.636 32.500 -0.029 0.000 1.674 126 K HN 0.615 nan 8.250 nan 0.000 0.302 127 L N 1.493 122.608 121.223 -0.180 0.000 2.456 127 L HA -0.183 4.156 4.340 -0.001 0.000 0.224 127 L C 2.557 179.351 176.870 -0.126 0.000 1.148 127 L CA 0.714 55.410 54.840 -0.240 0.000 0.825 127 L CB -0.336 41.465 42.059 -0.430 0.000 0.937 127 L HN 0.550 nan 8.230 nan 0.000 0.450 128 Q N 0.002 119.772 119.800 -0.050 0.000 2.436 128 Q HA -0.128 4.212 4.340 -0.001 0.000 0.209 128 Q C 0.503 176.503 176.000 -0.001 0.000 0.965 128 Q CA 0.693 56.495 55.803 -0.001 0.000 0.910 128 Q CB -0.546 28.218 28.738 0.043 0.000 0.980 128 Q HN 0.319 nan 8.270 nan 0.000 0.491 129 N N 2.257 120.945 118.700 -0.020 0.000 2.420 129 N HA 0.153 4.892 4.740 -0.001 0.000 0.249 129 N C -2.116 173.383 175.510 -0.017 0.000 1.033 129 N CA -2.211 50.834 53.050 -0.008 0.000 0.944 129 N CB 1.631 40.112 38.487 -0.010 0.000 1.113 129 N HN -0.198 nan 8.380 nan 0.000 0.502 130 P HA -0.145 nan 4.420 nan 0.000 0.217 130 P C 0.811 178.095 177.300 -0.026 0.000 1.148 130 P CA 1.157 64.259 63.100 0.002 0.000 0.828 130 P CB 0.468 32.221 31.700 0.088 0.000 0.783 131 E N -0.723 119.476 120.200 -0.002 0.000 2.106 131 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 131 E C 2.091 178.689 176.600 -0.003 0.000 0.984 131 E CA 0.911 57.312 56.400 0.001 0.000 0.806 131 E CB -0.929 28.777 29.700 0.010 0.000 0.750 131 E HN 0.122 nan 8.360 nan 0.000 0.458 132 V N 1.488 121.396 119.914 -0.010 0.000 2.358 132 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 132 V C 2.448 178.547 176.094 0.008 0.000 1.047 132 V CA 1.294 63.594 62.300 -0.000 0.000 1.035 132 V CB -0.494 31.313 31.823 -0.026 0.000 0.658 132 V HN 0.167 nan 8.190 nan 0.000 0.452 133 L N 0.273 121.460 121.223 -0.059 0.000 2.017 133 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 133 L C 2.358 179.202 176.870 -0.043 0.000 1.073 133 L CA 1.986 56.771 54.840 -0.091 0.000 0.745 133 L CB -0.754 41.169 42.059 -0.225 0.000 0.894 133 L HN 0.206 nan 8.230 nan 0.000 0.432 134 K N -0.547 119.787 120.400 -0.109 0.000 2.057 134 K HA -0.207 4.112 4.320 -0.001 0.000 0.206 134 K C 2.198 178.796 176.600 -0.003 0.000 1.050 134 K CA 1.506 57.737 56.287 -0.093 0.000 0.935 134 K CB -0.215 32.239 32.500 -0.077 0.000 0.715 134 K HN 0.298 nan 8.250 nan 0.000 0.439 135 K N 0.295 120.712 120.400 0.028 0.000 2.026 135 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 135 K C 1.990 178.631 176.600 0.069 0.000 1.048 135 K CA 1.615 57.926 56.287 0.039 0.000 0.929 135 K CB -0.226 32.303 32.500 0.048 0.000 0.713 135 K HN 0.236 nan 8.250 nan 0.000 0.439 136 W N 1.681 122.938 121.300 -0.071 0.000 2.355 136 W HA -0.165 4.494 4.660 -0.001 0.000 0.309 136 W C 1.690 178.170 176.519 -0.066 0.000 1.206 136 W CA 1.356 58.665 57.345 -0.061 0.000 1.284 136 W CB -0.249 29.178 29.460 -0.054 0.000 1.145 136 W HN 0.025 nan 8.180 nan 0.000 0.502 137 L N 0.256 121.594 121.223 0.191 0.000 2.042 137 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 137 L C 2.651 179.417 176.870 -0.174 0.000 1.076 137 L CA 1.557 56.402 54.840 0.008 0.000 0.749 137 L CB -1.524 40.592 42.059 0.095 0.000 0.893 137 L HN 0.236 nan 8.230 nan 0.000 0.432 138 G N -0.574 108.158 108.800 -0.112 0.000 2.448 138 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.219 138 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.219 138 G C 1.317 176.103 174.900 -0.190 0.000 1.127 138 G CA 0.412 45.437 45.100 -0.126 0.000 0.766 138 G HN 0.444 nan 8.290 nan 0.000 0.552 139 E N -0.053 119.996 120.200 -0.252 0.000 2.502 139 E HA 0.045 4.394 4.350 -0.001 0.000 0.194 139 E C 0.393 176.751 176.600 -0.403 0.000 1.062 139 E CA 0.020 56.244 56.400 -0.294 0.000 0.867 139 E CB 0.205 29.731 29.700 -0.290 0.000 0.888 139 E HN 0.336 nan 8.360 nan 0.000 0.510 140 Q N 0.155 119.634 119.800 -0.535 0.000 2.256 140 Q HA 0.116 4.455 4.340 -0.001 0.000 0.254 140 Q C 0.784 176.445 176.000 -0.565 0.000 0.916 140 Q CA 0.224 55.610 55.803 -0.695 0.000 0.932 140 Q CB 1.701 29.681 28.738 -1.264 0.000 1.207 140 Q HN 0.169 nan 8.270 nan 0.000 0.426 141 T N -2.724 111.582 114.554 -0.414 0.000 2.966 141 T HA 0.205 4.554 4.350 -0.001 0.000 0.254 141 T C 1.492 176.072 174.700 -0.201 0.000 0.961 141 T CA 0.440 62.379 62.100 -0.269 0.000 0.915 141 T CB 0.165 68.932 68.868 -0.169 0.000 1.186 141 T HN 0.398 nan 8.240 nan 0.000 0.505 142 A N 1.666 124.384 122.820 -0.170 0.000 1.972 142 A HA 0.390 4.709 4.320 -0.001 0.000 0.219 142 A C 0.746 178.314 177.584 -0.026 0.000 1.169 142 A CA 0.677 52.675 52.037 -0.064 0.000 0.635 142 A CB -0.778 18.237 19.000 0.026 0.000 0.810 142 A HN 0.789 nan 8.150 nan 0.000 0.446 143 F N -2.799 117.037 119.950 -0.191 0.000 2.618 143 F HA 0.664 5.190 4.527 -0.001 0.000 0.332 143 F C -0.450 175.284 175.800 -0.109 0.000 1.061 143 F CA -2.040 55.873 58.000 -0.146 0.000 0.974 143 F CB 0.603 39.504 39.000 -0.165 0.000 1.310 143 F HN -0.155 nan 8.300 nan 0.000 0.491 144 D N 1.220 121.643 120.400 0.038 0.000 2.498 144 D HA 0.180 4.820 4.640 -0.001 0.000 0.229 144 D C 1.432 177.659 176.300 -0.122 0.000 1.188 144 D CA 0.397 54.352 54.000 -0.074 0.000 1.028 144 D CB 0.711 41.517 40.800 0.009 0.000 1.087 144 D HN 0.845 nan 8.370 nan 0.000 0.510 145 G N 2.947 111.478 108.800 -0.448 0.000 2.469 145 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.220 145 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.220 145 G C 1.541 176.364 174.900 -0.128 0.000 1.136 145 G CA 0.577 45.432 45.100 -0.409 0.000 0.759 145 G HN 0.412 nan 8.290 nan 0.000 0.562 146 K N 0.008 120.340 120.400 -0.112 0.000 2.103 146 K HA 0.002 4.321 4.320 -0.001 0.000 0.204 146 K C 2.502 179.104 176.600 0.003 0.000 1.052 146 K CA 0.828 57.086 56.287 -0.049 0.000 0.945 146 K CB -0.010 32.456 32.500 -0.056 0.000 0.722 146 K HN 0.076 nan 8.250 nan 0.000 0.443 147 K N 0.626 121.034 120.400 0.015 0.000 2.167 147 K HA -0.016 4.304 4.320 -0.001 0.000 0.203 147 K C 2.097 178.747 176.600 0.084 0.000 1.052 147 K CA 0.693 57.007 56.287 0.044 0.000 0.956 147 K CB -0.252 32.272 32.500 0.040 0.000 0.735 147 K HN -0.030 nan 8.250 nan 0.000 0.451 148 V N 1.782 121.770 119.914 0.124 0.000 2.427 148 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 148 V C 2.330 178.531 176.094 0.178 0.000 1.051 148 V CA 1.099 63.508 62.300 0.181 0.000 1.048 148 V CB -0.462 31.546 31.823 0.309 0.000 0.666 148 V HN 0.119 nan 8.190 nan 0.000 0.456 149 L N 1.113 122.415 121.223 0.131 0.000 2.046 149 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 149 L C 2.499 179.458 176.870 0.149 0.000 1.077 149 L CA 2.354 57.271 54.840 0.128 0.000 0.747 149 L CB -1.042 41.050 42.059 0.054 0.000 0.896 149 L HN 0.224 nan 8.230 nan 0.000 0.432 150 A N -0.426 122.453 122.820 0.099 0.000 1.917 150 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 150 A C 2.460 180.099 177.584 0.093 0.000 1.182 150 A CA 2.207 54.293 52.037 0.082 0.000 0.633 150 A CB -1.253 17.779 19.000 0.052 0.000 0.819 150 A HN 0.603 nan 8.150 nan 0.000 0.448 151 A N -1.811 121.073 122.820 0.107 0.000 1.898 151 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 151 A C 2.147 179.794 177.584 0.104 0.000 1.181 151 A CA 1.611 53.703 52.037 0.093 0.000 0.620 151 A CB -0.822 18.237 19.000 0.098 0.000 0.819 151 A HN 0.728 nan 8.150 nan 0.000 0.442 152 Y N 0.764 121.092 120.300 0.047 0.000 2.165 152 Y HA -0.183 4.366 4.550 -0.001 0.000 0.286 152 Y C 2.245 178.163 175.900 0.031 0.000 1.155 152 Y CA 2.169 60.295 58.100 0.043 0.000 1.164 152 Y CB 0.039 38.532 38.460 0.055 0.000 0.978 152 Y HN 0.375 nan 8.280 nan 0.000 0.513 153 E N 0.248 120.546 120.200 0.163 0.000 2.358 153 E HA -0.042 4.307 4.350 -0.001 0.000 0.195 153 E C 0.939 177.537 176.600 -0.003 0.000 1.010 153 E CA 0.659 57.109 56.400 0.083 0.000 0.856 153 E CB -0.165 29.606 29.700 0.120 0.000 0.795 153 E HN 0.417 nan 8.360 nan 0.000 0.504 154 S N 1.020 116.715 115.700 -0.009 0.000 2.592 154 S HA 0.138 4.607 4.470 -0.001 0.000 0.271 154 S C -1.912 172.659 174.600 -0.049 0.000 1.326 154 S CA -1.294 56.896 58.200 -0.017 0.000 1.024 154 S CB 1.529 64.728 63.200 -0.001 0.000 0.921 154 S HN -0.258 nan 8.310 nan 0.000 0.527 155 P HA -0.116 nan 4.420 nan 0.000 0.218 155 P C 1.361 178.635 177.300 -0.042 0.000 1.148 155 P CA 1.203 64.279 63.100 -0.041 0.000 0.822 155 P CB 0.008 31.694 31.700 -0.023 0.000 0.784 156 E N 0.378 120.560 120.200 -0.030 0.000 2.118 156 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 156 E C 1.863 178.442 176.600 -0.034 0.000 0.992 156 E CA 1.876 58.262 56.400 -0.022 0.000 0.804 156 E CB -0.255 29.440 29.700 -0.008 0.000 0.741 156 E HN 0.285 nan 8.360 nan 0.000 0.458 157 S N -0.081 115.584 115.700 -0.057 0.000 2.423 157 S HA -0.211 4.258 4.470 -0.001 0.000 0.231 157 S C 2.070 176.607 174.600 -0.105 0.000 1.014 157 S CA 1.118 59.271 58.200 -0.077 0.000 0.965 157 S CB -0.189 62.943 63.200 -0.113 0.000 0.785 157 S HN 0.340 nan 8.310 nan 0.000 0.495 158 Q N 1.320 121.048 119.800 -0.119 0.000 2.050 158 Q HA -0.033 4.307 4.340 -0.001 0.000 0.202 158 Q C 2.334 178.301 176.000 -0.055 0.000 0.980 158 Q CA 1.407 57.149 55.803 -0.102 0.000 0.840 158 Q CB -0.559 28.123 28.738 -0.093 0.000 0.898 158 Q HN 0.716 nan 8.270 nan 0.000 0.424 159 A N 0.895 123.692 122.820 -0.038 0.000 1.902 159 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 159 A C 2.046 179.625 177.584 -0.008 0.000 1.181 159 A CA 1.507 53.533 52.037 -0.017 0.000 0.623 159 A CB -0.480 18.513 19.000 -0.011 0.000 0.818 159 A HN 0.348 nan 8.150 nan 0.000 0.443 160 R N -0.552 119.942 120.500 -0.009 0.000 2.081 160 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 160 R C 2.482 178.784 176.300 0.003 0.000 1.131 160 R CA 1.254 57.357 56.100 0.004 0.000 0.960 160 R CB -0.478 29.827 30.300 0.008 0.000 0.856 160 R HN 0.517 nan 8.270 nan 0.000 0.436 161 A N 1.390 124.200 122.820 -0.017 0.000 1.902 161 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 161 A C 1.528 179.108 177.584 -0.007 0.000 1.181 161 A CA 1.805 53.828 52.037 -0.023 0.000 0.623 161 A CB -0.365 18.606 19.000 -0.049 0.000 0.818 161 A HN 0.186 nan 8.150 nan 0.000 0.443 162 D N -0.446 119.951 120.400 -0.005 0.000 2.117 162 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 162 D C 1.910 178.226 176.300 0.027 0.000 0.987 162 D CA 1.638 55.643 54.000 0.008 0.000 0.829 162 D CB -0.199 40.603 40.800 0.003 0.000 0.961 162 D HN 0.419 nan 8.370 nan 0.000 0.460 163 K N 0.690 121.110 120.400 0.032 0.000 2.097 163 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 163 K C 2.084 178.734 176.600 0.083 0.000 1.049 163 K CA 0.931 57.252 56.287 0.057 0.000 0.933 163 K CB -0.300 32.233 32.500 0.055 0.000 0.717 163 K HN 0.078 nan 8.250 nan 0.000 0.442 164 M N 0.137 119.777 119.600 0.067 0.000 2.108 164 M HA -0.219 4.261 4.480 -0.001 0.000 0.261 164 M C 2.485 178.839 176.300 0.090 0.000 1.066 164 M CA 1.949 57.302 55.300 0.089 0.000 1.107 164 M CB -0.330 32.295 32.600 0.041 0.000 1.356 164 M HN 0.323 nan 8.290 nan 0.000 0.406 165 Q N 0.548 120.379 119.800 0.053 0.000 2.084 165 Q HA -0.243 4.097 4.340 -0.001 0.000 0.202 165 Q C 1.939 177.979 176.000 0.067 0.000 0.978 165 Q CA 1.743 57.575 55.803 0.049 0.000 0.844 165 Q CB -0.086 28.673 28.738 0.035 0.000 0.898 165 Q HN 0.532 nan 8.270 nan 0.000 0.426 166 E N 0.122 120.363 120.200 0.069 0.000 2.058 166 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 166 E C 2.083 178.744 176.600 0.101 0.000 0.997 166 E CA 1.221 57.659 56.400 0.064 0.000 0.801 166 E CB -0.137 29.599 29.700 0.061 0.000 0.746 166 E HN 0.439 nan 8.360 nan 0.000 0.450 167 L N 0.371 121.710 121.223 0.193 0.000 2.017 167 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 167 L C 2.735 179.765 176.870 0.267 0.000 1.073 167 L CA 1.644 56.702 54.840 0.363 0.000 0.745 167 L CB -0.681 41.665 42.059 0.477 0.000 0.894 167 L HN 0.195 nan 8.230 nan 0.000 0.432 168 T N -0.546 114.092 114.554 0.139 0.000 2.665 168 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 168 T C 1.736 176.477 174.700 0.068 0.000 1.035 168 T CA 1.729 63.849 62.100 0.033 0.000 1.151 168 T CB -0.197 68.686 68.868 0.025 0.000 0.862 168 T HN 0.432 nan 8.240 nan 0.000 0.438 169 E N 0.254 120.490 120.200 0.061 0.000 2.051 169 E HA -0.054 4.296 4.350 -0.001 0.000 0.189 169 E C 2.558 179.128 176.600 -0.050 0.000 0.979 169 E CA 1.192 57.608 56.400 0.027 0.000 0.803 169 E CB -0.207 29.507 29.700 0.024 0.000 0.761 169 E HN 0.350 nan 8.360 nan 0.000 0.451 170 T N 0.697 115.177 114.554 -0.124 0.000 2.746 170 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 170 T C 1.115 175.514 174.700 -0.502 0.000 1.039 170 T CA 1.122 63.001 62.100 -0.369 0.000 1.142 170 T CB -0.185 68.333 68.868 -0.583 0.000 0.866 170 T HN 0.071 nan 8.240 nan 0.000 0.444 171 F N 1.108 121.056 119.950 -0.004 0.000 2.693 171 F HA 0.312 4.838 4.527 -0.001 0.000 0.303 171 F C 0.929 176.699 175.800 -0.049 0.000 1.097 171 F CA -0.499 57.488 58.000 -0.022 0.000 1.330 171 F CB -0.550 38.441 39.000 -0.016 0.000 1.067 171 F HN 0.053 nan 8.300 nan 0.000 0.565 172 Q N 1.102 120.935 119.800 0.054 0.000 2.439 172 Q HA -0.197 4.143 4.340 -0.001 0.000 0.325 172 Q C -0.568 175.460 176.000 0.047 0.000 1.372 172 Q CA 0.073 55.902 55.803 0.043 0.000 0.909 172 Q CB -1.491 27.261 28.738 0.023 0.000 1.167 172 Q HN 0.227 nan 8.270 nan 0.000 0.418 173 I N 2.128 122.706 120.570 0.015 0.000 2.406 173 I HA -0.015 4.154 4.170 -0.001 0.000 0.293 173 I C 1.171 177.438 176.117 0.250 0.000 1.101 173 I CA 0.503 61.787 61.300 -0.027 0.000 1.334 173 I CB 0.210 37.950 38.000 -0.433 0.000 1.421 173 I HN 0.291 nan 8.210 nan 0.000 0.513 174 D N 3.300 123.800 120.400 0.167 0.000 2.431 174 D HA 0.279 4.919 4.640 -0.001 0.000 0.213 174 D C 0.505 176.836 176.300 0.053 0.000 1.130 174 D CA -0.167 53.857 54.000 0.040 0.000 0.834 174 D CB 0.807 41.557 40.800 -0.082 0.000 0.985 174 D HN 0.495 nan 8.370 nan 0.000 0.504 175 G N -0.488 108.486 108.800 0.291 0.000 2.718 175 G HA2 0.572 4.531 3.960 -0.001 0.000 0.295 175 G HA3 0.572 4.531 3.960 -0.001 0.000 0.295 175 G C -1.093 174.043 174.900 0.394 0.000 1.421 175 G CA -0.676 44.607 45.100 0.305 0.000 0.902 175 G HN 0.188 nan 8.290 nan 0.000 0.501 176 T N -0.222 114.570 114.554 0.397 0.000 2.900 176 T HA 0.808 5.158 4.350 -0.001 0.000 0.295 176 T C -2.934 171.910 174.700 0.239 0.000 1.044 176 T CA -1.732 60.543 62.100 0.292 0.000 0.995 176 T CB 2.660 71.669 68.868 0.235 0.000 1.072 176 T HN 0.456 nan 8.240 nan 0.000 0.473 177 P HA 0.384 nan 4.420 nan 0.000 0.275 177 P C -0.761 176.689 177.300 0.250 0.000 1.228 177 P CA -0.209 62.974 63.100 0.138 0.000 0.786 177 P CB 0.688 32.340 31.700 -0.080 0.000 0.927 178 T N 1.513 116.252 114.554 0.309 0.000 2.809 178 T HA 0.370 4.720 4.350 -0.001 0.000 0.284 178 T C -0.396 174.536 174.700 0.386 0.000 0.992 178 T CA -0.387 61.933 62.100 0.368 0.000 0.957 178 T CB 0.939 70.010 68.868 0.338 0.000 0.942 178 T HN 0.086 nan 8.240 nan 0.000 0.439 179 V N 5.414 125.564 119.914 0.394 0.000 2.448 179 V HA 0.546 4.665 4.120 -0.001 0.000 0.295 179 V C -0.615 175.598 176.094 0.198 0.000 1.025 179 V CA -0.878 61.598 62.300 0.294 0.000 0.859 179 V CB 1.513 33.565 31.823 0.381 0.000 0.988 179 V HN 0.717 nan 8.190 nan 0.000 0.431 180 I N 5.482 126.130 120.570 0.129 0.000 2.436 180 I HA 0.498 4.667 4.170 -0.001 0.000 0.289 180 I C -0.265 175.861 176.117 0.015 0.000 1.010 180 I CA -0.696 60.653 61.300 0.082 0.000 1.098 180 I CB 1.878 39.919 38.000 0.067 0.000 1.266 180 I HN 0.235 nan 8.210 nan 0.000 0.434 181 V N 4.197 124.132 119.914 0.035 0.000 2.435 181 V HA 0.626 4.746 4.120 -0.001 0.000 0.290 181 V C 0.998 177.092 176.094 -0.001 0.000 1.030 181 V CA -0.170 62.129 62.300 -0.001 0.000 0.881 181 V CB 1.196 33.029 31.823 0.017 0.000 0.983 181 V HN 1.082 nan 8.190 nan 0.000 0.445 182 G N 3.442 112.202 108.800 -0.067 0.000 2.179 182 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.257 182 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.257 182 G C 1.200 176.022 174.900 -0.130 0.000 1.010 182 G CA 0.694 45.751 45.100 -0.072 0.000 0.736 182 G HN 2.269 nan 8.290 nan 0.000 0.513 183 G N -0.148 108.573 108.800 -0.133 0.000 2.257 183 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.267 183 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.267 183 G C 1.083 175.868 174.900 -0.191 0.000 0.984 183 G CA 1.895 46.904 45.100 -0.153 0.000 0.626 183 G HN 1.931 nan 8.290 nan 0.000 0.540 184 K N -1.735 118.496 120.400 -0.282 0.000 2.538 184 K HA 0.348 4.667 4.320 -0.001 0.000 0.215 184 K C -0.247 176.145 176.600 -0.347 0.000 1.345 184 K CA -0.383 55.677 56.287 -0.379 0.000 0.985 184 K CB 0.667 32.823 32.500 -0.573 0.000 1.116 184 K HN 0.210 nan 8.250 nan 0.000 0.582 185 Y N 3.131 123.454 120.300 0.038 0.000 2.369 185 Y HA 0.357 4.906 4.550 -0.001 0.000 0.337 185 Y C -0.333 175.617 175.900 0.083 0.000 0.961 185 Y CA -1.330 56.826 58.100 0.093 0.000 1.186 185 Y CB 1.496 39.958 38.460 0.002 0.000 1.139 185 Y HN -0.055 nan 8.280 nan 0.000 0.494 186 K N 3.058 123.615 120.400 0.261 0.000 2.258 186 K HA 0.471 4.791 4.320 -0.001 0.000 0.284 186 K C -0.863 175.825 176.600 0.147 0.000 1.051 186 K CA -0.450 55.943 56.287 0.177 0.000 0.923 186 K CB 0.699 33.288 32.500 0.148 0.000 1.046 186 K HN 0.484 nan 8.250 nan 0.000 0.474 187 V N 4.752 124.694 119.914 0.046 0.000 2.521 187 V HA 0.037 4.156 4.120 -0.001 0.000 0.286 187 V C 0.058 176.059 176.094 -0.155 0.000 1.034 187 V CA -0.024 62.180 62.300 -0.160 0.000 1.045 187 V CB 1.038 32.560 31.823 -0.501 0.000 0.974 187 V HN 0.762 nan 8.190 nan 0.000 0.480 188 E N 4.737 124.861 120.200 -0.127 0.000 2.035 188 E HA 0.316 4.666 4.350 -0.001 0.000 0.271 188 E C -0.782 175.773 176.600 -0.075 0.000 0.953 188 E CA -0.295 56.088 56.400 -0.029 0.000 0.777 188 E CB 0.996 30.694 29.700 -0.002 0.000 1.104 188 E HN 0.467 nan 8.360 nan 0.000 0.408 189 F N 1.130 121.111 119.950 0.052 0.000 2.467 189 F HA 0.142 4.668 4.527 -0.001 0.000 0.362 189 F C 1.440 177.184 175.800 -0.093 0.000 1.090 189 F CA -0.097 57.904 58.000 0.001 0.000 1.202 189 F CB 1.068 40.079 39.000 0.019 0.000 1.113 189 F HN 0.518 nan 8.300 nan 0.000 0.541 190 A N 2.107 124.965 122.820 0.063 0.000 1.878 190 A HA 0.094 4.413 4.320 -0.001 0.000 0.213 190 A C 0.262 177.776 177.584 -0.117 0.000 1.192 190 A CA 1.365 53.386 52.037 -0.028 0.000 0.619 190 A CB -0.284 18.701 19.000 -0.026 0.000 0.837 190 A HN 0.748 nan 8.150 nan 0.000 0.446 191 D N -4.953 115.388 120.400 -0.098 0.000 2.677 191 D HA 0.246 4.886 4.640 -0.001 0.000 0.298 191 D C 0.135 176.396 176.300 -0.066 0.000 1.250 191 D CA -0.810 53.013 54.000 -0.296 0.000 0.888 191 D CB -0.372 40.294 40.800 -0.223 0.000 1.397 191 D HN 0.178 nan 8.370 nan 0.000 0.461 192 W N 0.067 121.414 121.300 0.079 0.000 2.409 192 W HA 0.038 4.698 4.660 -0.001 0.000 0.299 192 W C 2.002 178.592 176.519 0.119 0.000 1.203 192 W CA 0.257 57.645 57.345 0.072 0.000 1.298 192 W CB 0.046 29.473 29.460 -0.055 0.000 1.127 192 W HN 0.317 nan 8.180 nan 0.000 0.528 193 E N 0.630 120.979 120.200 0.249 0.000 2.047 193 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 193 E C 2.240 178.895 176.600 0.091 0.000 0.987 193 E CA 1.920 58.403 56.400 0.137 0.000 0.799 193 E CB -0.928 28.825 29.700 0.088 0.000 0.752 193 E HN 0.298 nan 8.360 nan 0.000 0.449 194 S N 0.319 116.071 115.700 0.086 0.000 2.399 194 S HA -0.070 4.399 4.470 -0.001 0.000 0.231 194 S C 2.231 176.857 174.600 0.044 0.000 1.022 194 S CA 1.160 59.387 58.200 0.046 0.000 0.983 194 S CB -0.727 62.488 63.200 0.024 0.000 0.803 194 S HN 0.274 nan 8.310 nan 0.000 0.480 195 G N 1.612 110.504 108.800 0.153 0.000 2.448 195 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.219 195 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.219 195 G C 1.422 176.334 174.900 0.019 0.000 1.127 195 G CA 1.002 46.134 45.100 0.052 0.000 0.766 195 G HN 0.399 nan 8.290 nan 0.000 0.552 196 M N 1.122 120.725 119.600 0.005 0.000 2.175 196 M HA 0.012 4.492 4.480 -0.001 0.000 0.264 196 M C 2.144 178.307 176.300 -0.228 0.000 1.063 196 M CA 0.666 55.792 55.300 -0.291 0.000 1.119 196 M CB -1.177 31.010 32.600 -0.689 0.000 1.377 196 M HN 0.124 nan 8.290 nan 0.000 0.415 197 N N 0.293 118.930 118.700 -0.105 0.000 2.120 197 N HA -0.099 4.640 4.740 -0.001 0.000 0.188 197 N C 1.698 177.183 175.510 -0.042 0.000 1.024 197 N CA 1.757 54.787 53.050 -0.033 0.000 0.852 197 N CB -0.727 37.751 38.487 -0.016 0.000 1.003 197 N HN 0.353 nan 8.380 nan 0.000 0.424 198 T N 1.987 116.498 114.554 -0.072 0.000 2.720 198 T HA -0.013 4.336 4.350 -0.001 0.000 0.268 198 T C 2.118 176.755 174.700 -0.104 0.000 1.037 198 T CA 0.682 62.720 62.100 -0.104 0.000 1.144 198 T CB -0.215 68.567 68.868 -0.143 0.000 0.864 198 T HN 0.187 nan 8.240 nan 0.000 0.444 199 I N 1.369 121.898 120.570 -0.067 0.000 2.163 199 I HA -0.217 3.952 4.170 -0.001 0.000 0.243 199 I C 2.313 178.416 176.117 -0.022 0.000 1.085 199 I CA 1.328 62.615 61.300 -0.023 0.000 1.347 199 I CB -0.415 37.636 38.000 0.085 0.000 1.044 199 I HN 0.147 nan 8.210 nan 0.000 0.408 200 D N 0.758 121.184 120.400 0.044 0.000 2.117 200 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 200 D C 2.326 178.597 176.300 -0.048 0.000 0.987 200 D CA 1.233 55.254 54.000 0.034 0.000 0.829 200 D CB -0.262 40.605 40.800 0.113 0.000 0.961 200 D HN 0.307 nan 8.370 nan 0.000 0.460 201 L N 0.030 121.207 121.223 -0.076 0.000 2.056 201 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 201 L C 2.504 179.259 176.870 -0.193 0.000 1.078 201 L CA 0.550 55.315 54.840 -0.124 0.000 0.749 201 L CB -0.297 41.682 42.059 -0.134 0.000 0.901 201 L HN 0.040 nan 8.230 nan 0.000 0.433 202 L N -0.388 120.700 121.223 -0.224 0.000 2.093 202 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 202 L C 2.880 179.650 176.870 -0.167 0.000 1.085 202 L CA 1.038 55.710 54.840 -0.280 0.000 0.755 202 L CB -0.685 41.232 42.059 -0.237 0.000 0.904 202 L HN 0.235 nan 8.230 nan 0.000 0.435 203 A N 0.093 122.831 122.820 -0.136 0.000 1.902 203 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 203 A C 1.958 179.479 177.584 -0.104 0.000 1.181 203 A CA 2.187 54.145 52.037 -0.132 0.000 0.623 203 A CB -0.648 18.241 19.000 -0.186 0.000 0.818 203 A HN 0.473 nan 8.150 nan 0.000 0.443 204 D N -0.704 119.635 120.400 -0.103 0.000 2.117 204 D HA -0.184 4.455 4.640 -0.001 0.000 0.198 204 D C 1.963 178.213 176.300 -0.083 0.000 0.982 204 D CA 1.669 55.620 54.000 -0.082 0.000 0.828 204 D CB -0.120 40.635 40.800 -0.074 0.000 0.967 204 D HN 0.465 nan 8.370 nan 0.000 0.464 205 K N -0.106 120.219 120.400 -0.125 0.000 2.009 205 K HA -0.156 4.163 4.320 -0.001 0.000 0.210 205 K C 2.020 178.593 176.600 -0.046 0.000 1.049 205 K CA 1.520 57.727 56.287 -0.134 0.000 0.929 205 K CB -0.234 32.087 32.500 -0.299 0.000 0.714 205 K HN 0.056 nan 8.250 nan 0.000 0.440 206 V N 1.371 121.281 119.914 -0.007 0.000 2.295 206 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 206 V C 2.597 178.699 176.094 0.014 0.000 1.049 206 V CA 2.160 64.497 62.300 0.061 0.000 1.024 206 V CB -0.626 31.235 31.823 0.062 0.000 0.648 206 V HN 0.431 nan 8.190 nan 0.000 0.447 207 R N -0.103 120.387 120.500 -0.017 0.000 2.103 207 R HA -0.199 4.141 4.340 -0.001 0.000 0.242 207 R C 2.216 178.511 176.300 -0.008 0.000 1.142 207 R CA 1.857 57.947 56.100 -0.017 0.000 0.960 207 R CB -0.097 30.184 30.300 -0.031 0.000 0.858 207 R HN 0.510 nan 8.270 nan 0.000 0.439 208 E N 0.156 120.348 120.200 -0.012 0.000 2.170 208 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 208 E C 1.780 178.381 176.600 0.002 0.000 0.981 208 E CA 0.682 57.077 56.400 -0.008 0.000 0.830 208 E CB 0.008 29.697 29.700 -0.018 0.000 0.775 208 E HN 0.488 nan 8.360 nan 0.000 0.470 209 E N 1.074 121.282 120.200 0.013 0.000 2.058 209 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 209 E C 2.136 178.750 176.600 0.024 0.000 0.997 209 E CA 1.071 57.488 56.400 0.029 0.000 0.801 209 E CB 0.032 29.769 29.700 0.062 0.000 0.746 209 E HN 0.281 nan 8.360 nan 0.000 0.450 210 Q N 0.352 120.165 119.800 0.021 0.000 2.079 210 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 210 Q C 2.078 178.085 176.000 0.011 0.000 0.974 210 Q CA 1.119 56.932 55.803 0.016 0.000 0.840 210 Q CB 0.004 28.750 28.738 0.014 0.000 0.898 210 Q HN 0.125 nan 8.270 nan 0.000 0.430 211 K N 0.379 120.784 120.400 0.008 0.000 2.057 211 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 211 K C 2.063 178.667 176.600 0.006 0.000 1.049 211 K CA 1.138 57.428 56.287 0.006 0.000 0.931 211 K CB -0.144 32.357 32.500 0.002 0.000 0.714 211 K HN 0.122 nan 8.250 nan 0.000 0.440 212 A N 1.527 124.352 122.820 0.007 0.000 1.972 212 A HA 0.024 4.343 4.320 -0.001 0.000 0.219 212 A C 1.372 178.962 177.584 0.010 0.000 1.169 212 A CA 1.253 53.295 52.037 0.008 0.000 0.635 212 A CB -0.414 18.591 19.000 0.009 0.000 0.810 212 A HN 0.346 nan 8.150 nan 0.000 0.446 213 A N 0.000 122.827 122.820 0.012 0.000 2.254 213 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 213 A CA 0.000 52.044 52.037 0.012 0.000 0.836 213 A CB 0.000 19.009 19.000 0.014 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486