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 1sgd_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.110 176.117 -0.012 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 38.017 38.000 0.028 0.000 1.214 17 S N 3.781 119.450 115.700 -0.051 0.000 2.776 17 S HA 0.745 5.216 4.470 0.001 0.000 0.292 17 S C -0.135 174.389 174.600 -0.127 0.000 1.187 17 S CA -0.254 57.905 58.200 -0.068 0.000 0.834 17 S CB 1.194 64.354 63.200 -0.068 0.000 1.199 17 S HN 1.133 nan 8.310 nan 0.000 0.514 18 G N -0.147 108.557 108.800 -0.160 0.000 2.225 18 G HA2 0.497 4.458 3.960 0.001 0.000 0.245 18 G HA3 0.497 4.458 3.960 0.001 0.000 0.245 18 G C 0.782 175.555 174.900 -0.213 0.000 1.249 18 G CA 0.516 45.461 45.100 -0.258 0.000 0.919 18 G HN 1.932 nan 8.290 nan 0.000 0.486 30 A N 0.815 123.577 122.820 -0.097 0.000 2.445 30 A HA 0.627 4.948 4.320 0.001 0.000 0.242 30 A C 0.322 177.787 177.584 -0.198 0.000 1.075 30 A CA -0.045 51.880 52.037 -0.186 0.000 0.777 30 A CB -0.080 18.804 19.000 -0.193 0.000 1.013 30 A HN 0.482 nan 8.150 nan 0.000 0.493 31 I N -1.509 118.894 120.570 -0.278 0.000 2.730 31 I HA 0.742 4.913 4.170 0.001 0.000 0.298 31 I C -1.601 174.513 176.117 -0.006 0.000 1.089 31 I CA -0.946 60.337 61.300 -0.028 0.000 1.041 31 I CB 1.987 39.949 38.000 -0.063 0.000 1.235 31 I HN 0.547 nan 8.210 nan 0.000 0.423 32 Y N 2.707 123.327 120.300 0.533 0.000 2.425 32 Y HA 0.644 5.196 4.550 0.003 0.000 0.344 32 Y C 0.513 176.557 175.900 0.239 0.000 0.969 32 Y CA -0.465 57.865 58.100 0.384 0.000 1.052 32 Y CB 2.343 40.955 38.460 0.254 0.000 1.215 32 Y HN 0.826 nan 8.280 nan 0.000 0.451 33 S N 0.210 115.890 115.700 -0.033 0.000 2.795 33 S HA 0.713 5.184 4.470 0.001 0.000 0.308 33 S C -0.037 174.535 174.600 -0.047 0.000 1.098 33 S CA -0.579 57.314 58.200 -0.511 0.000 0.934 33 S CB 0.843 63.274 63.200 -1.281 0.000 1.300 33 S HN 0.670 nan 8.310 nan 0.000 0.566 40 G N 0.853 109.671 108.800 0.031 0.000 2.428 40 G HA2 0.594 4.554 3.960 0.001 0.000 0.305 40 G HA3 0.594 4.554 3.960 0.001 0.000 0.305 40 G C -2.116 172.855 174.900 0.118 0.000 1.260 40 G CA -0.636 44.512 45.100 0.080 0.000 0.853 40 G HN 0.467 nan 8.290 nan 0.000 0.480 41 R N -1.063 119.473 120.500 0.061 0.000 2.562 41 R HA 0.739 5.080 4.340 0.001 0.000 0.298 41 R C -0.884 175.399 176.300 -0.028 0.000 0.961 41 R CA -0.364 55.684 56.100 -0.086 0.000 0.881 41 R CB 1.522 31.674 30.300 -0.245 0.000 1.159 41 R HN 0.668 nan 8.270 nan 0.000 0.450 42 c N 0.486 119.074 118.600 -0.021 0.000 3.277 42 c HA 0.684 5.255 4.570 0.001 0.000 0.367 42 c C -0.635 173.377 174.090 -0.131 0.000 1.949 42 c CA -0.465 55.842 56.329 -0.037 0.000 1.428 42 c CB 2.422 44.935 42.510 0.005 0.000 2.409 42 c HN 0.880 nan 8.230 nan 0.000 0.460 43 S N 0.168 115.779 115.700 -0.149 0.000 2.566 43 S HA 0.622 5.093 4.470 0.001 0.000 0.298 43 S C -1.002 173.448 174.600 -0.250 0.000 1.083 43 S CA -0.374 57.718 58.200 -0.181 0.000 0.978 43 S CB 1.384 64.511 63.200 -0.121 0.000 1.073 43 S HN 0.598 nan 8.310 nan 0.000 0.491 44 L N 2.585 123.614 121.223 -0.322 0.000 2.367 44 L HA 0.468 4.809 4.340 0.001 0.000 0.275 44 L C 1.215 177.914 176.870 -0.285 0.000 1.129 44 L CA 0.170 54.751 54.840 -0.432 0.000 0.839 44 L CB 0.477 42.213 42.059 -0.538 0.000 1.133 44 L HN 0.883 nan 8.230 nan 0.000 0.453 45 G N 4.448 113.136 108.800 -0.186 0.000 2.572 45 G HA2 0.041 4.002 3.960 0.001 0.000 0.214 45 G HA3 0.041 4.002 3.960 0.001 0.000 0.214 45 G C -0.307 174.275 174.900 -0.531 0.000 1.246 45 G CA 0.102 45.026 45.100 -0.293 0.000 0.835 45 G HN 0.432 nan 8.290 nan 0.000 0.551 46 F N 0.061 120.045 119.950 0.057 0.000 2.578 46 F HA 0.476 5.004 4.527 0.001 0.000 0.311 46 F C -0.097 175.774 175.800 0.119 0.000 1.094 46 F CA -1.212 56.808 58.000 0.033 0.000 0.923 46 F CB 1.730 40.744 39.000 0.023 0.000 1.230 46 F HN -0.056 nan 8.300 nan 0.000 0.450 47 N N -0.087 118.772 118.700 0.265 0.000 2.327 47 N HA 0.078 4.819 4.740 0.001 0.000 0.257 47 N C 0.982 176.705 175.510 0.354 0.000 1.281 47 N CA 0.280 53.559 53.050 0.381 0.000 0.942 47 N CB 0.737 39.400 38.487 0.294 0.000 1.199 47 N HN 0.612 nan 8.380 nan 0.000 0.532 48 S N -1.735 113.896 115.700 -0.114 0.000 2.571 48 S HA -0.066 4.404 4.470 0.001 0.000 0.245 48 S C 0.493 175.012 174.600 -0.135 0.000 0.976 48 S CA 0.446 58.581 58.200 -0.109 0.000 0.954 48 S CB -0.639 62.548 63.200 -0.022 0.000 0.756 48 S HN 0.416 nan 8.310 nan 0.000 0.535 49 T N 2.447 116.888 114.554 -0.188 0.000 2.744 49 T HA 0.434 4.784 4.350 0.001 0.000 0.291 49 T C -0.840 173.664 174.700 -0.327 0.000 0.957 49 T CA -0.334 61.649 62.100 -0.194 0.000 1.002 49 T CB 0.260 69.049 68.868 -0.133 0.000 0.919 49 T HN 0.240 nan 8.240 nan 0.000 0.468 50 Y N 2.567 122.765 120.300 -0.169 0.000 2.323 50 Y HA 0.544 5.094 4.550 0.001 0.000 0.331 50 Y C -0.133 175.763 175.900 -0.007 0.000 1.092 50 Y CA -0.454 57.660 58.100 0.023 0.000 1.150 50 Y CB 0.882 39.359 38.460 0.028 0.000 1.200 50 Y HN 0.603 nan 8.280 nan 0.000 0.472 51 Y N 1.708 122.271 120.300 0.438 0.000 2.805 51 Y HA 0.623 5.174 4.550 0.002 0.000 0.323 51 Y C -0.954 175.100 175.900 0.257 0.000 1.279 51 Y CA -1.714 56.483 58.100 0.162 0.000 1.103 51 Y CB 1.623 40.064 38.460 -0.032 0.000 1.324 51 Y HN 0.407 nan 8.280 nan 0.000 0.498 52 F N -0.726 119.281 119.950 0.094 0.000 2.588 52 F HA 0.808 5.335 4.527 0.000 0.000 0.310 52 F C -2.021 173.763 175.800 -0.025 0.000 1.082 52 F CA -1.491 56.537 58.000 0.046 0.000 0.929 52 F CB 0.782 39.738 39.000 -0.075 0.000 1.254 52 F HN 0.212 nan 8.300 nan 0.000 0.455 53 L N 2.308 123.719 121.223 0.313 0.000 2.379 53 L HA 0.775 5.115 4.340 0.001 0.000 0.269 53 L C 0.281 177.283 176.870 0.221 0.000 1.084 53 L CA -0.439 54.520 54.840 0.199 0.000 0.802 53 L CB 1.806 44.020 42.059 0.258 0.000 1.175 53 L HN 1.032 nan 8.230 nan 0.000 0.448 54 T N 0.377 114.991 114.554 0.101 0.000 2.637 54 T HA 0.619 4.970 4.350 0.001 0.000 0.303 54 T C -1.270 173.428 174.700 -0.003 0.000 1.288 54 T CA -0.060 62.048 62.100 0.014 0.000 1.040 54 T CB 1.278 70.084 68.868 -0.102 0.000 1.644 54 T HN 0.664 nan 8.240 nan 0.000 0.480 55 A N 0.080 122.823 122.820 -0.128 0.000 2.407 55 A HA 0.561 4.882 4.320 0.001 0.000 0.248 55 A C 1.549 179.006 177.584 -0.212 0.000 1.082 55 A CA 0.430 52.345 52.037 -0.202 0.000 0.785 55 A CB -0.175 18.494 19.000 -0.553 0.000 1.020 55 A HN 1.106 nan 8.150 nan 0.000 0.489 56 G N 0.398 109.146 108.800 -0.088 0.000 2.422 56 G HA2 -0.198 3.763 3.960 0.001 0.000 0.218 56 G HA3 -0.198 3.763 3.960 0.001 0.000 0.218 56 G C 1.246 176.056 174.900 -0.151 0.000 1.140 56 G CA 1.148 46.249 45.100 0.001 0.000 0.775 56 G HN 1.043 nan 8.290 nan 0.000 0.545 57 H N -0.731 118.016 119.070 -0.538 0.000 2.491 57 H HA 0.004 4.560 4.556 0.001 0.000 0.290 57 H C 1.966 177.106 175.328 -0.314 0.000 1.050 57 H CA 1.201 56.702 56.048 -0.912 0.000 1.309 57 H CB -0.683 28.064 29.762 -1.693 0.000 1.392 57 H HN 0.318 nan 8.280 nan 0.000 0.554 58 c N 1.483 119.804 118.600 -0.467 0.000 2.527 58 c HA -0.001 4.569 4.570 0.001 0.000 0.280 58 c C 2.919 177.166 174.090 0.261 0.000 1.353 58 c CA 1.049 57.341 56.329 -0.061 0.000 1.749 58 c CB -0.443 42.027 42.510 -0.067 0.000 2.088 58 c HN 0.815 nan 8.230 nan 0.000 0.508 59 T N -1.146 113.496 114.554 0.146 0.000 3.055 59 T HA -0.053 4.298 4.350 0.001 0.000 0.265 59 T C 0.380 175.195 174.700 0.191 0.000 1.111 59 T CA 0.687 62.947 62.100 0.267 0.000 1.118 59 T CB -0.270 68.676 68.868 0.131 0.000 0.909 59 T HN 0.508 nan 8.240 nan 0.000 0.501 63 A N 0.073 122.911 122.820 0.030 0.000 2.340 63 A HA 0.856 5.177 4.320 0.001 0.000 0.331 63 A C 1.001 178.554 177.584 -0.051 0.000 1.140 63 A CA 0.480 52.471 52.037 -0.076 0.000 0.801 63 A CB 1.434 20.358 19.000 -0.125 0.000 1.234 63 A HN 0.734 nan 8.150 nan 0.000 0.469 64 T N -1.663 112.809 114.554 -0.138 0.000 3.182 64 T HA 0.223 4.574 4.350 0.001 0.000 0.244 64 T C 0.690 175.291 174.700 -0.165 0.000 0.981 64 T CA 0.985 63.033 62.100 -0.086 0.000 1.182 64 T CB -0.325 68.508 68.868 -0.058 0.000 1.043 64 T HN 0.525 nan 8.240 nan 0.000 0.424 65 T N 1.738 116.087 114.554 -0.343 0.000 2.902 65 T HA 0.569 4.919 4.350 0.001 0.000 0.283 65 T C -1.615 172.562 174.700 -0.871 0.000 1.009 65 T CA -0.516 61.251 62.100 -0.555 0.000 1.051 65 T CB 1.030 69.445 68.868 -0.755 0.000 0.999 65 T HN 0.400 nan 8.240 nan 0.000 0.474 66 W N 1.466 122.469 121.300 -0.495 0.000 2.736 66 W HA 0.626 5.288 4.660 0.003 0.000 0.335 66 W C -0.776 175.576 176.519 -0.278 0.000 1.059 66 W CA -0.737 56.497 57.345 -0.184 0.000 1.226 66 W CB 1.163 30.667 29.460 0.073 0.000 1.416 66 W HN 0.490 nan 8.180 nan 0.000 0.505 67 W N 1.190 122.704 121.300 0.357 0.000 2.820 67 W HA 0.722 5.381 4.660 -0.003 0.000 0.350 67 W C -0.000 176.738 176.519 0.365 0.000 1.116 67 W CA -1.526 55.986 57.345 0.279 0.000 1.146 67 W CB 1.237 30.784 29.460 0.144 0.000 1.433 67 W HN 0.419 nan 8.180 nan 0.000 0.561 79 S N -0.834 114.266 115.700 -1.000 0.000 2.419 79 S HA -0.037 4.434 4.470 0.001 0.000 0.233 79 S C 1.661 175.950 174.600 -0.518 0.000 1.016 79 S CA 0.971 58.609 58.200 -0.936 0.000 0.974 79 S CB -0.503 62.407 63.200 -0.482 0.000 0.786 79 S HN 0.865 nan 8.310 nan 0.000 0.492 80 A N 0.904 123.498 122.820 -0.376 0.000 2.168 80 A HA 0.260 4.580 4.320 0.001 0.000 0.215 80 A C 1.010 178.372 177.584 -0.370 0.000 1.152 80 A CA 0.261 52.125 52.037 -0.289 0.000 0.716 80 A CB -0.411 18.478 19.000 -0.185 0.000 0.794 80 A HN 0.266 nan 8.150 nan 0.000 0.465 81 R N -1.187 119.032 120.500 -0.468 0.000 3.422 81 R HA -0.132 4.209 4.340 0.001 0.000 0.267 81 R C 1.005 177.058 176.300 -0.412 0.000 1.074 81 R CA 1.262 56.893 56.100 -0.782 0.000 0.718 81 R CB -2.937 26.571 30.300 -1.321 0.000 1.157 81 R HN 0.811 nan 8.270 nan 0.000 0.440 82 T N -6.742 107.755 114.554 -0.095 0.000 3.023 82 T HA 0.133 4.483 4.350 0.001 0.000 0.249 82 T C 0.747 175.567 174.700 0.200 0.000 1.050 82 T CA 0.651 62.774 62.100 0.039 0.000 1.088 82 T CB 0.483 69.349 68.868 -0.004 0.000 0.946 82 T HN 0.148 nan 8.240 nan 0.000 0.480 83 T N 3.313 118.021 114.554 0.256 0.000 2.743 83 T HA 0.611 4.961 4.350 0.001 0.000 0.292 83 T C -0.250 174.671 174.700 0.368 0.000 0.972 83 T CA -0.551 61.705 62.100 0.260 0.000 0.967 83 T CB 1.477 70.453 68.868 0.180 0.000 0.926 83 T HN 0.147 nan 8.240 nan 0.000 0.459 84 V N 5.280 125.343 119.914 0.250 0.000 2.649 84 V HA 0.262 4.382 4.120 0.001 0.000 0.292 84 V C 1.062 177.214 176.094 0.097 0.000 1.055 84 V CA -0.216 62.110 62.300 0.043 0.000 1.023 84 V CB 1.026 32.828 31.823 -0.034 0.000 0.992 84 V HN 0.832 nan 8.190 nan 0.000 0.480 85 L N 2.526 123.797 121.223 0.079 0.000 2.453 85 L HA 0.611 4.951 4.340 0.001 0.000 0.190 85 L C 1.115 178.082 176.870 0.163 0.000 1.093 85 L CA 1.039 56.016 54.840 0.228 0.000 0.834 85 L CB 0.050 42.299 42.059 0.318 0.000 1.090 85 L HN 0.874 nan 8.230 nan 0.000 0.489 86 G N -0.703 108.122 108.800 0.041 0.000 2.335 86 G HA2 0.377 4.338 3.960 0.001 0.000 0.291 86 G HA3 0.377 4.338 3.960 0.001 0.000 0.291 86 G C -1.422 173.453 174.900 -0.042 0.000 1.261 86 G CA 0.137 45.218 45.100 -0.030 0.000 0.871 86 G HN 0.015 nan 8.290 nan 0.000 0.491 87 T N -2.126 112.395 114.554 -0.055 0.000 2.893 87 T HA 0.639 4.990 4.350 0.001 0.000 0.291 87 T C -0.024 174.675 174.700 -0.003 0.000 1.028 87 T CA -0.273 61.821 62.100 -0.010 0.000 0.995 87 T CB 1.519 70.359 68.868 -0.046 0.000 1.051 87 T HN 0.712 nan 8.240 nan 0.000 0.470 88 T N 2.664 117.270 114.554 0.086 0.000 2.908 88 T HA 0.163 4.514 4.350 0.001 0.000 0.301 88 T C 1.032 175.722 174.700 -0.016 0.000 1.019 88 T CA -0.207 61.920 62.100 0.045 0.000 1.152 88 T CB 0.503 69.456 68.868 0.141 0.000 0.966 88 T HN 0.734 nan 8.240 nan 0.000 0.540 89 S N 1.249 116.906 115.700 -0.072 0.000 2.524 89 S HA 0.430 4.901 4.470 0.001 0.000 0.222 89 S C 0.860 175.391 174.600 -0.114 0.000 1.040 89 S CA -0.064 58.095 58.200 -0.068 0.000 0.915 89 S CB 0.703 63.884 63.200 -0.032 0.000 0.831 89 S HN 1.016 nan 8.310 nan 0.000 0.492 90 G N 0.268 108.980 108.800 -0.146 0.000 2.667 90 G HA2 0.570 4.531 3.960 0.001 0.000 0.294 90 G HA3 0.570 4.531 3.960 0.001 0.000 0.294 90 G C -1.219 173.725 174.900 0.074 0.000 1.467 90 G CA -0.219 44.856 45.100 -0.042 0.000 0.852 90 G HN 0.115 nan 8.290 nan 0.000 0.521 100 N N -1.360 117.204 118.700 -0.227 0.000 1.823 100 N HA -0.124 4.617 4.740 0.001 0.000 0.214 100 N C 0.251 175.797 175.510 0.060 0.000 0.706 100 N CA 1.850 54.922 53.050 0.037 0.000 4.239 100 N CB -1.431 37.115 38.487 0.098 0.000 0.705 100 N HN 0.605 nan 8.380 nan 0.000 0.239 101 N N 1.424 120.111 118.700 -0.022 0.000 2.741 101 N HA 0.407 5.147 4.740 0.001 0.000 0.310 101 N C -1.127 174.432 175.510 0.081 0.000 1.295 101 N CA -0.197 52.851 53.050 -0.003 0.000 0.893 101 N CB 1.143 39.477 38.487 -0.255 0.000 1.247 101 N HN 0.221 nan 8.380 nan 0.000 0.596 102 D N 0.088 120.576 120.400 0.147 0.000 2.586 102 D HA 0.208 4.849 4.640 0.001 0.000 0.254 102 D C -1.668 174.778 176.300 0.244 0.000 1.248 102 D CA -0.196 53.988 54.000 0.306 0.000 0.843 102 D CB -0.234 40.824 40.800 0.429 0.000 1.332 102 D HN 0.456 nan 8.370 nan 0.000 0.523 103 Y N -0.762 119.659 120.300 0.202 0.000 2.571 103 Y HA 0.862 5.412 4.550 0.001 0.000 0.341 103 Y C -0.386 175.623 175.900 0.182 0.000 1.076 103 Y CA -1.314 56.883 58.100 0.162 0.000 1.029 103 Y CB 1.277 39.834 38.460 0.161 0.000 1.308 103 Y HN 0.094 nan 8.280 nan 0.000 0.461 104 G N 1.311 110.347 108.800 0.392 0.000 2.677 104 G HA2 0.623 4.584 3.960 0.001 0.000 0.291 104 G HA3 0.623 4.584 3.960 0.001 0.000 0.291 104 G C -2.435 172.512 174.900 0.080 0.000 1.435 104 G CA -0.963 44.278 45.100 0.235 0.000 0.826 104 G HN 1.039 nan 8.290 nan 0.000 0.491 105 I N 0.278 120.742 120.570 -0.177 0.000 2.686 105 I HA 0.705 4.876 4.170 0.001 0.000 0.295 105 I C -1.229 174.620 176.117 -0.447 0.000 1.114 105 I CA -1.018 60.048 61.300 -0.389 0.000 1.038 105 I CB 2.279 39.829 38.000 -0.750 0.000 1.238 105 I HN 0.339 nan 8.210 nan 0.000 0.420 106 V N 6.942 126.450 119.914 -0.676 0.000 2.540 106 V HA 0.497 4.618 4.120 0.001 0.000 0.302 106 V C -0.172 175.622 176.094 -0.501 0.000 1.035 106 V CA -0.706 61.154 62.300 -0.732 0.000 0.873 106 V CB 1.797 32.727 31.823 -1.488 0.000 0.992 106 V HN 0.725 nan 8.190 nan 0.000 0.428 107 R N 3.291 123.650 120.500 -0.235 0.000 2.254 107 R HA 0.358 4.699 4.340 0.001 0.000 0.318 107 R C -1.292 174.871 176.300 -0.229 0.000 1.031 107 R CA -0.443 55.505 56.100 -0.252 0.000 0.905 107 R CB 0.529 30.704 30.300 -0.208 0.000 1.050 107 R HN 0.632 nan 8.270 nan 0.000 0.456 108 Y N 2.286 122.493 120.300 -0.155 0.000 2.442 108 Y HA 0.001 4.551 4.550 0.000 0.000 0.330 108 Y C 1.493 177.358 175.900 -0.059 0.000 1.129 108 Y CA 0.828 58.910 58.100 -0.031 0.000 1.365 108 Y CB 1.665 40.145 38.460 0.032 0.000 1.233 108 Y HN 0.744 nan 8.280 nan 0.000 0.529 109 T N -1.863 112.777 114.554 0.144 0.000 3.003 109 T HA 0.128 4.479 4.350 0.001 0.000 0.261 109 T C 0.217 174.965 174.700 0.079 0.000 1.003 109 T CA -0.458 61.680 62.100 0.062 0.000 0.917 109 T CB -0.321 68.554 68.868 0.011 0.000 1.084 109 T HN 0.558 nan 8.240 nan 0.000 0.522 110 N N 2.057 120.846 118.700 0.149 0.000 2.408 110 N HA 0.206 4.947 4.740 0.001 0.000 0.257 110 N C 1.356 176.884 175.510 0.030 0.000 1.064 110 N CA 0.108 53.218 53.050 0.101 0.000 0.952 110 N CB 1.176 39.755 38.487 0.154 0.000 1.093 110 N HN 0.261 nan 8.380 nan 0.000 0.490 111 T N -0.940 113.614 114.554 -0.000 0.000 2.985 111 T HA -0.122 4.229 4.350 0.001 0.000 0.266 111 T C 1.756 176.414 174.700 -0.070 0.000 1.076 111 T CA 1.439 63.515 62.100 -0.041 0.000 1.135 111 T CB -0.345 68.507 68.868 -0.025 0.000 0.890 111 T HN 0.621 nan 8.240 nan 0.000 0.480 112 T N -0.575 113.952 114.554 -0.045 0.000 3.040 112 T HA 0.330 4.680 4.350 0.001 0.000 0.252 112 T C 0.903 175.563 174.700 -0.066 0.000 1.064 112 T CA -0.521 61.548 62.100 -0.051 0.000 1.110 112 T CB -0.671 68.184 68.868 -0.022 0.000 0.921 112 T HN 0.451 nan 8.240 nan 0.000 0.480 113 I N 4.516 125.054 120.570 -0.054 0.000 2.752 113 I HA 0.145 4.316 4.170 0.001 0.000 0.289 113 I C -2.097 173.947 176.117 -0.123 0.000 1.197 113 I CA -2.134 59.135 61.300 -0.051 0.000 1.432 113 I CB 0.827 38.836 38.000 0.015 0.000 1.359 113 I HN 0.116 nan 8.210 nan 0.000 0.571 114 P HA 0.127 nan 4.420 nan 0.000 0.271 114 P C -1.564 175.662 177.300 -0.125 0.000 1.216 114 P CA -0.149 62.885 63.100 -0.110 0.000 0.771 114 P CB 0.355 32.019 31.700 -0.060 0.000 0.864 115 K N 2.242 122.537 120.400 -0.175 0.000 2.533 115 K HA 0.236 4.556 4.320 0.001 0.000 0.207 115 K C -0.558 176.080 176.600 0.064 0.000 1.052 115 K CA -0.468 55.748 56.287 -0.117 0.000 1.030 115 K CB 0.405 32.692 32.500 -0.354 0.000 1.522 115 K HN 0.367 nan 8.250 nan 0.000 0.543 116 D N 0.831 121.254 120.400 0.039 0.000 2.414 116 D HA 0.002 4.642 4.640 0.001 0.000 0.242 116 D C 0.966 177.260 176.300 -0.009 0.000 1.129 116 D CA 0.158 54.183 54.000 0.043 0.000 0.885 116 D CB 1.352 42.151 40.800 -0.003 0.000 1.198 116 D HN 0.555 nan 8.370 nan 0.000 0.437 117 G N 1.008 109.768 108.800 -0.067 0.000 3.574 117 G HA2 0.262 4.223 3.960 0.001 0.000 0.262 117 G HA3 0.262 4.223 3.960 0.001 0.000 0.262 117 G C 0.453 175.253 174.900 -0.167 0.000 1.231 117 G CA -0.161 44.730 45.100 -0.348 0.000 1.608 117 G HN 0.509 nan 8.290 nan 0.000 0.628 118 T N -3.796 110.693 114.554 -0.110 0.000 2.716 118 T HA 0.615 4.966 4.350 0.001 0.000 0.286 118 T C -1.055 173.562 174.700 -0.138 0.000 1.052 118 T CA -0.780 61.256 62.100 -0.107 0.000 1.024 118 T CB 2.402 71.217 68.868 -0.088 0.000 1.349 118 T HN 0.035 nan 8.240 nan 0.000 0.525 119 V N 1.739 121.522 119.914 -0.218 0.000 2.340 119 V HA 0.647 4.768 4.120 0.001 0.000 0.277 119 V C 1.210 177.179 176.094 -0.209 0.000 1.017 119 V CA 0.442 62.566 62.300 -0.293 0.000 0.820 119 V CB -0.071 31.388 31.823 -0.607 0.000 1.028 119 V HN 1.594 nan 8.190 nan 0.000 0.436 120 G N 4.900 113.621 108.800 -0.131 0.000 2.583 120 G HA2 -0.228 3.733 3.960 0.001 0.000 0.292 120 G HA3 -0.228 3.733 3.960 0.001 0.000 0.292 120 G C 1.050 175.906 174.900 -0.072 0.000 1.203 120 G CA 0.452 45.504 45.100 -0.081 0.000 0.987 120 G HN 1.314 nan 8.290 nan 0.000 0.554 121 G N -0.060 108.709 108.800 -0.052 0.000 2.650 121 G HA2 0.306 4.267 3.960 0.001 0.000 0.214 121 G HA3 0.306 4.267 3.960 0.001 0.000 0.214 121 G C 0.889 175.757 174.900 -0.053 0.000 1.136 121 G CA 1.411 46.486 45.100 -0.041 0.000 0.789 121 G HN 0.852 nan 8.290 nan 0.000 0.536 122 Q N 1.602 121.349 119.800 -0.088 0.000 2.286 122 Q HA 0.159 4.500 4.340 0.001 0.000 0.267 122 Q C -0.474 175.460 176.000 -0.109 0.000 1.028 122 Q CA -0.284 55.460 55.803 -0.098 0.000 0.901 122 Q CB 0.451 29.095 28.738 -0.157 0.000 1.183 122 Q HN 0.086 nan 8.270 nan 0.000 0.392 123 D N 3.241 123.607 120.400 -0.056 0.000 2.399 123 D HA 0.158 4.799 4.640 0.001 0.000 0.241 123 D C -0.476 175.793 176.300 -0.051 0.000 1.133 123 D CA 0.076 54.047 54.000 -0.049 0.000 0.890 123 D CB 0.596 41.385 40.800 -0.019 0.000 1.201 123 D HN 0.449 nan 8.370 nan 0.000 0.432 124 I N 1.836 122.374 120.570 -0.055 0.000 2.466 124 I HA 0.107 4.278 4.170 0.001 0.000 0.289 124 I C 1.228 177.314 176.117 -0.053 0.000 1.026 124 I CA -0.371 60.902 61.300 -0.046 0.000 1.078 124 I CB 1.414 39.389 38.000 -0.041 0.000 1.249 124 I HN 0.475 nan 8.210 nan 0.000 0.429 125 T N 0.409 114.939 114.554 -0.039 0.000 2.975 125 T HA 0.314 4.665 4.350 0.001 0.000 0.261 125 T C 0.437 175.115 174.700 -0.036 0.000 0.984 125 T CA 0.381 62.465 62.100 -0.027 0.000 0.911 125 T CB 0.295 69.159 68.868 -0.006 0.000 1.127 125 T HN 0.621 nan 8.240 nan 0.000 0.514 126 S N -0.005 115.659 115.700 -0.061 0.000 2.703 126 S HA 0.839 5.310 4.470 0.001 0.000 0.273 126 S C -1.401 173.130 174.600 -0.115 0.000 1.178 126 S CA -0.638 57.521 58.200 -0.069 0.000 0.838 126 S CB 1.184 64.360 63.200 -0.041 0.000 1.178 126 S HN 0.934 nan 8.310 nan 0.000 0.494 127 A N -0.165 122.587 122.820 -0.113 0.000 2.413 127 A HA 1.036 5.357 4.320 0.001 0.000 0.307 127 A C -0.241 177.294 177.584 -0.082 0.000 1.087 127 A CA -0.469 51.484 52.037 -0.140 0.000 0.750 127 A CB 1.264 20.157 19.000 -0.179 0.000 1.296 127 A HN 2.101 nan 8.150 nan 0.000 0.423 128 A N 1.062 123.842 122.820 -0.066 0.000 2.593 128 A HA 0.759 5.080 4.320 0.001 0.000 0.290 128 A C -1.071 176.497 177.584 -0.027 0.000 1.126 128 A CA -0.859 51.155 52.037 -0.039 0.000 0.695 128 A CB 0.975 19.959 19.000 -0.028 0.000 1.290 128 A HN 0.727 nan 8.150 nan 0.000 0.414 129 N N 0.724 119.414 118.700 -0.016 0.000 2.518 129 N HA 0.502 5.242 4.740 0.001 0.000 0.283 129 N C 0.171 175.680 175.510 -0.002 0.000 1.119 129 N CA 0.226 53.273 53.050 -0.004 0.000 0.983 129 N CB 1.712 40.199 38.487 0.000 0.000 1.139 129 N HN 0.882 nan 8.380 nan 0.000 0.465 130 A N 1.294 124.118 122.820 0.008 0.000 2.466 130 A HA 0.396 4.717 4.320 0.001 0.000 0.238 130 A C 0.568 178.154 177.584 0.004 0.000 1.074 130 A CA 0.016 52.053 52.037 0.000 0.000 0.774 130 A CB -0.046 18.960 19.000 0.010 0.000 1.015 130 A HN 0.698 nan 8.150 nan 0.000 0.498 131 T N -1.386 113.165 114.554 -0.005 0.000 2.906 131 T HA 0.547 4.898 4.350 0.001 0.000 0.295 131 T C -0.418 174.280 174.700 -0.003 0.000 1.061 131 T CA -0.784 61.316 62.100 -0.001 0.000 1.000 131 T CB 1.002 69.867 68.868 -0.005 0.000 1.103 131 T HN 0.596 nan 8.240 nan 0.000 0.486 132 V N 2.344 122.260 119.914 0.003 0.000 2.540 132 V HA 0.442 4.563 4.120 0.001 0.000 0.297 132 V C 1.728 177.818 176.094 -0.007 0.000 1.024 132 V CA 1.710 64.010 62.300 0.001 0.000 1.105 132 V CB 0.049 31.877 31.823 0.007 0.000 0.938 132 V HN 1.527 nan 8.190 nan 0.000 0.482 133 G N 4.274 113.066 108.800 -0.014 0.000 2.213 133 G HA2 -0.259 3.701 3.960 0.001 0.000 0.236 133 G HA3 -0.259 3.701 3.960 0.001 0.000 0.236 133 G C 0.318 175.202 174.900 -0.027 0.000 0.991 133 G CA 0.171 45.260 45.100 -0.018 0.000 0.629 133 G HN 0.632 nan 8.290 nan 0.000 0.517 134 M N 1.946 121.527 119.600 -0.031 0.000 2.252 134 M HA 0.520 5.001 4.480 0.001 0.000 0.348 134 M C 0.876 177.139 176.300 -0.061 0.000 1.334 134 M CA 0.499 55.774 55.300 -0.042 0.000 1.071 134 M CB 0.546 33.118 32.600 -0.046 0.000 1.763 134 M HN 0.711 nan 8.290 nan 0.000 0.452 135 A N 5.896 128.678 122.820 -0.063 0.000 2.354 135 A HA 0.551 4.871 4.320 0.001 0.000 0.281 135 A C -0.483 177.030 177.584 -0.119 0.000 1.174 135 A CA -0.560 51.429 52.037 -0.079 0.000 0.828 135 A CB -0.105 18.857 19.000 -0.063 0.000 1.099 135 A HN 0.850 nan 8.150 nan 0.000 0.516 136 V N 0.230 120.048 119.914 -0.160 0.000 3.141 136 V HA 0.972 5.093 4.120 0.001 0.000 0.312 136 V C -0.285 175.624 176.094 -0.308 0.000 1.157 136 V CA -0.586 61.565 62.300 -0.249 0.000 1.041 136 V CB 1.774 33.432 31.823 -0.274 0.000 1.071 136 V HN 0.758 nan 8.190 nan 0.000 0.441 137 T N 1.668 115.926 114.554 -0.493 0.000 2.952 137 T HA 0.621 4.972 4.350 0.001 0.000 0.305 137 T C -0.828 173.595 174.700 -0.461 0.000 1.064 137 T CA -0.540 61.247 62.100 -0.521 0.000 1.008 137 T CB 1.905 70.245 68.868 -0.880 0.000 1.078 137 T HN 1.016 nan 8.240 nan 0.000 0.459 138 R N 1.523 121.955 120.500 -0.113 0.000 2.711 138 R HA 0.731 5.072 4.340 0.001 0.000 0.284 138 R C -0.927 175.487 176.300 0.190 0.000 0.968 138 R CA -0.907 55.254 56.100 0.102 0.000 0.924 138 R CB 1.490 31.925 30.300 0.225 0.000 1.162 138 R HN 0.609 nan 8.270 nan 0.000 0.465 139 R N 1.834 122.462 120.500 0.213 0.000 2.575 139 R HA 0.541 4.882 4.340 0.001 0.000 0.293 139 R C -1.415 174.932 176.300 0.078 0.000 0.983 139 R CA -0.543 55.642 56.100 0.141 0.000 0.887 139 R CB 2.102 32.470 30.300 0.113 0.000 1.184 139 R HN 0.825 nan 8.270 nan 0.000 0.445 140 G N -0.069 108.773 108.800 0.070 0.000 2.672 140 G HA2 0.205 4.166 3.960 0.001 0.000 0.292 140 G HA3 0.205 4.166 3.960 0.001 0.000 0.292 140 G C 0.280 175.189 174.900 0.015 0.000 1.375 140 G CA -0.298 44.821 45.100 0.031 0.000 0.890 140 G HN 0.590 nan 8.290 nan 0.000 0.476 141 S N -0.913 114.776 115.700 -0.018 0.000 2.453 141 S HA -0.057 4.414 4.470 0.001 0.000 0.231 141 S C 1.737 176.340 174.600 0.005 0.000 1.005 141 S CA 2.099 60.286 58.200 -0.023 0.000 0.949 141 S CB -0.102 63.056 63.200 -0.070 0.000 0.774 141 S HN 0.432 nan 8.310 nan 0.000 0.510 142 T N 1.755 116.319 114.554 0.016 0.000 2.953 142 T HA 0.144 4.495 4.350 0.001 0.000 0.247 142 T C 1.134 175.868 174.700 0.056 0.000 1.029 142 T CA 1.197 63.315 62.100 0.029 0.000 1.144 142 T CB -0.164 68.716 68.868 0.019 0.000 0.870 142 T HN 0.790 nan 8.240 nan 0.000 0.446 157 T N 1.658 116.171 114.554 -0.068 0.000 2.799 157 T HA 0.700 5.051 4.350 0.001 0.000 0.286 157 T C -0.926 173.586 174.700 -0.312 0.000 0.973 157 T CA -0.074 61.981 62.100 -0.075 0.000 1.035 157 T CB 0.611 69.449 68.868 -0.048 0.000 0.932 157 T HN 0.441 nan 8.240 nan 0.000 0.469 158 H N 0.788 119.869 119.070 0.019 0.000 2.894 158 H HA 0.488 5.045 4.556 0.001 0.000 0.367 158 H C -0.655 174.651 175.328 -0.037 0.000 1.144 158 H CA -0.623 55.425 56.048 0.000 0.000 1.180 158 H CB 2.276 32.049 29.762 0.017 0.000 1.758 158 H HN 0.494 nan 8.280 nan 0.000 0.541 159 S N 0.143 115.879 115.700 0.060 0.000 2.704 159 S HA 0.857 5.328 4.470 0.001 0.000 0.305 159 S C 0.352 174.944 174.600 -0.014 0.000 1.107 159 S CA -0.094 58.091 58.200 -0.026 0.000 0.993 159 S CB 2.409 65.575 63.200 -0.056 0.000 1.110 159 S HN 0.926 nan 8.310 nan 0.000 0.534 160 G N 0.629 109.395 108.800 -0.057 0.000 2.393 160 G HA2 0.521 4.482 3.960 0.001 0.000 0.264 160 G HA3 0.521 4.482 3.960 0.001 0.000 0.264 160 G C -1.387 173.471 174.900 -0.070 0.000 1.221 160 G CA 0.042 45.116 45.100 -0.044 0.000 0.912 160 G HN 1.200 nan 8.290 nan 0.000 0.483 161 S N -1.396 114.267 115.700 -0.062 0.000 2.564 161 S HA 0.674 5.145 4.470 0.001 0.000 0.274 161 S C -0.770 173.792 174.600 -0.064 0.000 1.124 161 S CA -0.562 57.598 58.200 -0.066 0.000 0.869 161 S CB 1.716 64.888 63.200 -0.046 0.000 1.105 161 S HN 1.224 nan 8.310 nan 0.000 0.472 162 V N 3.149 123.024 119.914 -0.064 0.000 2.479 162 V HA 0.258 4.379 4.120 0.001 0.000 0.281 162 V C 1.688 177.769 176.094 -0.023 0.000 1.031 162 V CA 0.641 62.914 62.300 -0.044 0.000 1.038 162 V CB 0.443 32.244 31.823 -0.037 0.000 0.981 162 V HN 1.174 nan 8.190 nan 0.000 0.478 163 T N 1.266 115.811 114.554 -0.015 0.000 3.015 163 T HA 0.604 4.955 4.350 0.001 0.000 0.250 163 T C 0.413 175.122 174.700 0.015 0.000 1.057 163 T CA 0.498 62.594 62.100 -0.007 0.000 1.066 163 T CB 0.512 69.368 68.868 -0.019 0.000 0.959 163 T HN 1.048 nan 8.240 nan 0.000 0.488 164 A N 0.255 123.095 122.820 0.033 0.000 2.586 164 A HA 0.727 5.048 4.320 0.001 0.000 0.290 164 A C -1.926 175.708 177.584 0.083 0.000 1.086 164 A CA -1.009 51.062 52.037 0.057 0.000 0.665 164 A CB 0.722 19.764 19.000 0.071 0.000 1.279 164 A HN 0.296 nan 8.150 nan 0.000 0.423 165 L N 0.629 121.902 121.223 0.084 0.000 2.309 165 L HA 0.578 4.919 4.340 0.001 0.000 0.261 165 L C 0.931 177.863 176.870 0.103 0.000 1.021 165 L CA -0.805 54.093 54.840 0.096 0.000 0.823 165 L CB 1.684 43.785 42.059 0.069 0.000 1.366 165 L HN 1.026 nan 8.230 nan 0.000 0.423 166 N N 0.809 119.576 118.700 0.111 0.000 2.735 166 N HA -0.173 4.567 4.740 0.001 0.000 0.248 166 N C -0.383 175.189 175.510 0.103 0.000 1.083 166 N CA 0.400 53.511 53.050 0.103 0.000 0.703 166 N CB -0.059 38.474 38.487 0.076 0.000 1.005 166 N HN 0.772 nan 8.380 nan 0.000 0.550 167 A N 0.339 123.234 122.820 0.125 0.000 2.354 167 A HA 0.488 4.808 4.320 0.001 0.000 0.269 167 A C 0.399 177.970 177.584 -0.022 0.000 1.109 167 A CA 0.314 52.406 52.037 0.091 0.000 0.800 167 A CB 0.751 19.887 19.000 0.228 0.000 1.045 167 A HN 0.293 nan 8.150 nan 0.000 0.489 168 T N 1.890 116.388 114.554 -0.094 0.000 2.767 168 T HA 0.510 4.861 4.350 0.001 0.000 0.284 168 T C -0.427 174.008 174.700 -0.441 0.000 0.973 168 T CA -0.214 61.751 62.100 -0.225 0.000 0.996 168 T CB 0.897 69.703 68.868 -0.102 0.000 0.927 168 T HN 0.446 nan 8.240 nan 0.000 0.456 169 V N 4.216 123.748 119.914 -0.638 0.000 2.409 169 V HA 0.465 4.585 4.120 0.001 0.000 0.291 169 V C -0.021 175.594 176.094 -0.798 0.000 1.020 169 V CA -1.098 60.682 62.300 -0.866 0.000 0.848 169 V CB 1.598 32.681 31.823 -1.234 0.000 0.990 169 V HN 0.749 nan 8.190 nan 0.000 0.430 170 N N 3.086 121.417 118.700 -0.614 0.000 2.527 170 N HA 0.298 5.039 4.740 0.001 0.000 0.236 170 N C -0.012 175.293 175.510 -0.341 0.000 0.999 170 N CA -0.431 52.361 53.050 -0.429 0.000 0.935 170 N CB 0.657 38.987 38.487 -0.261 0.000 1.132 170 N HN 0.563 nan 8.380 nan 0.000 0.511 171 Y N 2.132 122.351 120.300 -0.134 0.000 2.529 171 Y HA 0.275 4.826 4.550 0.002 0.000 0.290 171 Y C 1.774 177.642 175.900 -0.054 0.000 1.177 171 Y CA 0.456 58.510 58.100 -0.077 0.000 1.305 171 Y CB -0.326 38.114 38.460 -0.034 0.000 1.047 171 Y HN 0.652 nan 8.280 nan 0.000 0.522 172 G N -0.743 108.090 108.800 0.055 0.000 2.746 172 G HA2 0.152 4.112 3.960 0.001 0.000 0.685 172 G HA3 0.152 4.112 3.960 0.001 0.000 0.685 172 G C 0.571 175.488 174.900 0.028 0.000 1.350 172 G CA -0.450 44.665 45.100 0.026 0.000 0.837 172 G HN 0.966 nan 8.290 nan 0.000 0.564 173 G N -1.107 107.701 108.800 0.013 0.000 2.233 173 G HA2 0.329 4.290 3.960 0.001 0.000 0.270 173 G HA3 0.329 4.290 3.960 0.001 0.000 0.270 173 G C 2.017 176.917 174.900 -0.001 0.000 1.011 173 G CA 1.230 46.337 45.100 0.011 0.000 0.762 173 G HN 3.145 nan 8.290 nan 0.000 0.511 174 G N -1.336 107.453 108.800 -0.018 0.000 2.175 174 G HA2 -0.218 3.742 3.960 0.001 0.000 0.244 174 G HA3 -0.218 3.742 3.960 0.001 0.000 0.244 174 G C 0.003 174.857 174.900 -0.076 0.000 0.982 174 G CA 0.475 45.553 45.100 -0.037 0.000 0.641 174 G HN 0.797 nan 8.290 nan 0.000 0.527 175 D N 1.310 121.675 120.400 -0.059 0.000 2.517 175 D HA 0.446 5.087 4.640 0.001 0.000 0.220 175 D C 0.268 176.483 176.300 -0.141 0.000 1.158 175 D CA 0.153 54.084 54.000 -0.114 0.000 0.992 175 D CB 1.189 42.013 40.800 0.039 0.000 1.058 175 D HN 0.197 nan 8.370 nan 0.000 0.516 176 V N 1.798 121.556 119.914 -0.260 0.000 2.435 176 V HA 0.400 4.521 4.120 0.001 0.000 0.290 176 V C 0.467 176.217 176.094 -0.573 0.000 1.030 176 V CA -0.914 61.128 62.300 -0.430 0.000 0.881 176 V CB 1.962 33.502 31.823 -0.471 0.000 0.983 176 V HN 0.264 nan 8.190 nan 0.000 0.445 177 V N 2.624 122.180 119.914 -0.597 0.000 2.715 177 V HA 0.755 4.876 4.120 0.001 0.000 0.310 177 V C -1.327 174.413 176.094 -0.590 0.000 1.054 177 V CA -0.703 61.339 62.300 -0.430 0.000 0.928 177 V CB 1.685 33.468 31.823 -0.066 0.000 1.007 177 V HN 0.663 nan 8.190 nan 0.000 0.437 178 Y N 1.162 121.434 120.300 -0.046 0.000 2.562 178 Y HA 0.770 5.321 4.550 0.001 0.000 0.343 178 Y C 1.163 177.071 175.900 0.015 0.000 1.025 178 Y CA -0.073 58.006 58.100 -0.035 0.000 1.082 178 Y CB 2.140 40.581 38.460 -0.032 0.000 1.264 178 Y HN 1.206 nan 8.280 nan 0.000 0.478 179 G N 1.438 110.356 108.800 0.195 0.000 2.221 179 G HA2 -0.225 3.735 3.960 0.001 0.000 0.265 179 G HA3 -0.225 3.735 3.960 0.001 0.000 0.265 179 G C -0.338 174.654 174.900 0.153 0.000 1.041 179 G CA -0.350 44.841 45.100 0.152 0.000 0.807 179 G HN 0.253 nan 8.290 nan 0.000 0.502 180 M N -0.217 119.472 119.600 0.148 0.000 2.255 180 M HA 0.470 4.951 4.480 0.001 0.000 0.336 180 M C 1.028 177.489 176.300 0.268 0.000 1.135 180 M CA -1.119 54.309 55.300 0.212 0.000 1.145 180 M CB 0.751 33.454 32.600 0.171 0.000 1.473 180 M HN 0.111 nan 8.290 nan 0.000 0.462 181 I N 2.208 122.969 120.570 0.317 0.000 2.325 181 I HA 0.269 4.439 4.170 0.001 0.000 0.291 181 I C 0.651 176.974 176.117 0.343 0.000 1.019 181 I CA -0.317 61.150 61.300 0.279 0.000 1.302 181 I CB 0.581 38.738 38.000 0.261 0.000 1.401 181 I HN 0.536 nan 8.210 nan 0.000 0.485 182 R N 5.065 125.699 120.500 0.223 0.000 2.404 182 R HA 0.583 4.924 4.340 0.001 0.000 0.291 182 R C -0.476 175.810 176.300 -0.023 0.000 1.025 182 R CA -0.157 55.954 56.100 0.019 0.000 0.991 182 R CB 1.337 31.659 30.300 0.036 0.000 1.053 182 R HN 0.823 nan 8.270 nan 0.000 0.479 183 T N 0.146 114.642 114.554 -0.097 0.000 2.816 183 T HA 0.346 4.697 4.350 0.001 0.000 0.299 183 T C -0.742 173.913 174.700 -0.074 0.000 1.230 183 T CA -1.140 60.938 62.100 -0.037 0.000 1.007 183 T CB 1.391 70.280 68.868 0.037 0.000 1.289 183 T HN 0.690 nan 8.240 nan 0.000 0.508 191 c N 2.386 120.969 118.600 -0.028 0.000 2.517 191 c HA 0.788 5.359 4.570 0.001 0.000 0.357 191 c C -2.377 171.675 174.090 -0.062 0.000 1.485 191 c CA -1.792 54.489 56.329 -0.081 0.000 2.148 191 c CB 0.232 42.635 42.510 -0.178 0.000 2.019 191 c HN 0.654 nan 8.230 nan 0.000 0.576 192 P HA 0.417 nan 4.420 nan 0.000 0.282 192 P C 0.798 178.096 177.300 -0.003 0.000 1.262 192 P CA 1.995 65.090 63.100 -0.009 0.000 0.773 192 P CB 0.680 32.375 31.700 -0.008 0.000 0.879 193 G N 3.341 112.139 108.800 -0.003 0.000 2.238 193 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 193 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 193 G C 0.839 175.725 174.900 -0.023 0.000 0.996 193 G CA -0.147 44.944 45.100 -0.016 0.000 0.632 193 G HN 0.430 nan 8.290 nan 0.000 0.503 194 D N 1.145 121.540 120.400 -0.008 0.000 2.323 194 D HA 0.195 4.835 4.640 0.001 0.000 0.209 194 D C 1.509 177.804 176.300 -0.008 0.000 0.973 194 D CA 0.808 54.807 54.000 -0.002 0.000 0.874 194 D CB -0.016 40.793 40.800 0.015 0.000 0.930 194 D HN 0.348 nan 8.370 nan 0.000 0.521 195 S N -0.542 115.160 115.700 0.002 0.000 2.599 195 S HA 0.216 4.686 4.470 0.001 0.000 0.303 195 S C 1.564 176.127 174.600 -0.062 0.000 1.267 195 S CA 0.944 59.151 58.200 0.012 0.000 1.055 195 S CB 0.540 63.798 63.200 0.098 0.000 0.790 195 S HN 0.490 nan 8.310 nan 0.000 0.500 196 G N 2.404 111.167 108.800 -0.061 0.000 2.189 196 G HA2 -0.228 3.733 3.960 0.001 0.000 0.267 196 G HA3 -0.228 3.733 3.960 0.001 0.000 0.267 196 G C 0.463 175.333 174.900 -0.051 0.000 0.975 196 G CA 0.178 45.240 45.100 -0.063 0.000 0.644 196 G HN 1.153 nan 8.290 nan 0.000 0.537 197 G N 0.538 109.317 108.800 -0.035 0.000 2.636 197 G HA2 0.547 4.507 3.960 0.001 0.000 0.246 197 G HA3 0.547 4.507 3.960 0.001 0.000 0.246 197 G C -1.680 173.193 174.900 -0.045 0.000 1.216 197 G CA -0.218 44.842 45.100 -0.066 0.000 0.854 197 G HN 0.321 nan 8.290 nan 0.000 0.572 198 P HA 0.238 nan 4.420 nan 0.000 0.278 198 P C -0.833 176.549 177.300 0.137 0.000 1.238 198 P CA -0.479 62.414 63.100 -0.345 0.000 0.794 198 P CB 1.671 32.853 31.700 -0.864 0.000 0.955 199 L N 5.051 126.427 121.223 0.256 0.000 2.325 199 L HA 0.523 4.864 4.340 0.001 0.000 0.281 199 L C -0.896 176.146 176.870 0.287 0.000 1.004 199 L CA -0.692 54.196 54.840 0.080 0.000 0.823 199 L CB 0.563 42.374 42.059 -0.413 0.000 1.236 199 L HN 0.379 nan 8.230 nan 0.000 0.415 200 Y N 1.538 121.864 120.300 0.043 0.000 2.669 200 Y HA 0.807 5.357 4.550 0.001 0.000 0.335 200 Y C -0.869 175.034 175.900 0.004 0.000 1.116 200 Y CA -1.462 56.689 58.100 0.084 0.000 1.081 200 Y CB 1.611 40.175 38.460 0.172 0.000 1.297 200 Y HN 0.415 nan 8.280 nan 0.000 0.484 201 S N 1.573 117.320 115.700 0.078 0.000 2.652 201 S HA 0.628 5.099 4.470 0.001 0.000 0.252 201 S C -0.152 174.496 174.600 0.081 0.000 1.219 201 S CA 0.190 58.374 58.200 -0.026 0.000 1.151 201 S CB -0.448 62.730 63.200 -0.036 0.000 1.080 201 S HN 1.983 nan 8.310 nan 0.000 0.481 208 R N 1.676 122.223 120.500 0.078 0.000 2.254 208 R HA 0.794 5.135 4.340 0.001 0.000 0.318 208 R C 0.094 176.426 176.300 0.054 0.000 1.031 208 R CA -0.189 55.929 56.100 0.030 0.000 0.905 208 R CB 1.312 31.623 30.300 0.018 0.000 1.050 208 R HN 0.426 nan 8.270 nan 0.000 0.456 209 A N 4.098 126.859 122.820 -0.099 0.000 2.366 209 A HA 0.282 4.603 4.320 0.001 0.000 0.272 209 A C 0.678 178.193 177.584 -0.115 0.000 1.135 209 A CA -0.352 51.535 52.037 -0.249 0.000 0.804 209 A CB 0.260 18.617 19.000 -1.072 0.000 1.064 209 A HN 0.706 nan 8.150 nan 0.000 0.499 210 I N 1.169 121.788 120.570 0.082 0.000 4.197 210 I HA 0.257 4.427 4.170 0.001 0.000 0.307 210 I C 1.114 177.309 176.117 0.129 0.000 1.236 210 I CA 1.169 62.502 61.300 0.053 0.000 1.321 210 I CB -0.422 37.591 38.000 0.021 0.000 1.309 210 I HN 0.710 nan 8.210 nan 0.000 0.450 211 G N 1.373 110.336 108.800 0.273 0.000 2.645 211 G HA2 0.685 4.645 3.960 0.001 0.000 0.292 211 G HA3 0.685 4.645 3.960 0.001 0.000 0.292 211 G C -1.786 173.413 174.900 0.499 0.000 1.415 211 G CA -0.454 44.856 45.100 0.351 0.000 0.785 211 G HN -0.053 nan 8.290 nan 0.000 0.483 212 L N 0.539 122.053 121.223 0.484 0.000 2.365 212 L HA 0.464 4.805 4.340 0.001 0.000 0.273 212 L C 0.186 177.272 176.870 0.360 0.000 1.000 212 L CA -0.830 54.239 54.840 0.380 0.000 0.819 212 L CB 2.313 44.543 42.059 0.285 0.000 1.284 212 L HN 0.428 nan 8.230 nan 0.000 0.418 213 T N 0.673 115.363 114.554 0.227 0.000 2.853 213 T HA 0.028 4.378 4.350 0.001 0.000 0.298 213 T C 0.807 175.476 174.700 -0.053 0.000 0.978 213 T CA 0.254 62.288 62.100 -0.109 0.000 1.152 213 T CB 1.276 70.128 68.868 -0.026 0.000 0.914 213 T HN 0.772 nan 8.240 nan 0.000 0.539 214 S N 2.169 117.804 115.700 -0.109 0.000 2.748 214 S HA 0.592 5.063 4.470 0.001 0.000 0.241 214 S C 0.808 175.451 174.600 0.071 0.000 1.064 214 S CA 0.636 58.915 58.200 0.132 0.000 0.892 214 S CB 0.112 63.455 63.200 0.238 0.000 0.810 214 S HN 1.070 nan 8.310 nan 0.000 0.555 215 G N -1.430 107.413 108.800 0.072 0.000 2.320 215 G HA2 0.517 4.478 3.960 0.001 0.000 0.296 215 G HA3 0.517 4.478 3.960 0.001 0.000 0.296 215 G C -0.227 174.836 174.900 0.272 0.000 1.306 215 G CA 0.018 45.190 45.100 0.121 0.000 0.836 215 G HN 1.235 nan 8.290 nan 0.000 0.517 216 G N -1.314 107.657 108.800 0.284 0.000 2.455 216 G HA2 0.754 4.715 3.960 0.001 0.000 0.223 216 G HA3 0.754 4.715 3.960 0.001 0.000 0.223 216 G C -0.356 174.651 174.900 0.177 0.000 1.226 216 G CA 1.040 46.333 45.100 0.320 0.000 0.948 216 G HN 2.309 nan 8.290 nan 0.000 0.478 217 S N -1.399 114.364 115.700 0.106 0.000 2.685 217 S HA 0.958 5.429 4.470 0.001 0.000 0.282 217 S C 0.540 175.152 174.600 0.021 0.000 1.159 217 S CA 0.518 58.757 58.200 0.064 0.000 0.833 217 S CB 1.450 64.696 63.200 0.077 0.000 1.151 217 S HN 2.900 nan 8.310 nan 0.000 0.485 218 G N 1.119 109.926 108.800 0.012 0.000 2.632 218 G HA2 0.146 4.106 3.960 0.001 0.000 0.224 218 G HA3 0.146 4.106 3.960 0.001 0.000 0.224 218 G C -0.757 174.132 174.900 -0.018 0.000 1.341 218 G CA 0.255 45.352 45.100 -0.005 0.000 0.880 218 G HN 2.137 nan 8.290 nan 0.000 0.566 219 N N -3.741 114.939 118.700 -0.032 0.000 3.179 219 N HA 0.466 5.207 4.740 0.001 0.000 0.250 219 N C 0.487 175.951 175.510 -0.077 0.000 1.507 219 N CA 0.102 53.123 53.050 -0.049 0.000 0.883 219 N CB 0.620 39.086 38.487 -0.034 0.000 1.435 219 N HN 0.834 nan 8.380 nan 0.000 0.532 220 c N -0.943 117.589 118.600 -0.113 0.000 2.481 220 c HA 0.148 4.718 4.570 0.001 0.000 0.275 220 c C 2.532 176.576 174.090 -0.076 0.000 1.419 220 c CA 0.997 57.223 56.329 -0.171 0.000 1.773 220 c CB -1.327 40.995 42.510 -0.315 0.000 1.862 220 c HN 0.794 nan 8.230 nan 0.000 0.530 221 S N 1.160 116.836 115.700 -0.039 0.000 2.348 221 S HA -0.104 4.367 4.470 0.001 0.000 0.219 221 S C 2.061 176.655 174.600 -0.011 0.000 1.033 221 S CA 1.868 60.061 58.200 -0.012 0.000 0.974 221 S CB -0.229 62.967 63.200 -0.005 0.000 0.868 221 S HN 0.700 nan 8.310 nan 0.000 0.459 222 S N 0.016 115.706 115.700 -0.015 0.000 2.575 222 S HA 0.476 4.947 4.470 0.001 0.000 0.215 222 S C 0.848 175.439 174.600 -0.016 0.000 0.966 222 S CA 0.586 58.779 58.200 -0.011 0.000 0.911 222 S CB -0.413 62.782 63.200 -0.008 0.000 0.780 222 S HN 1.217 nan 8.310 nan 0.000 0.514 223 G N -1.047 107.736 108.800 -0.028 0.000 2.692 223 G HA2 0.414 4.375 3.960 0.001 0.000 0.686 223 G HA3 0.414 4.375 3.960 0.001 0.000 0.686 223 G C -0.159 174.721 174.900 -0.034 0.000 1.243 223 G CA -0.540 44.541 45.100 -0.031 0.000 0.782 223 G HN 1.484 nan 8.290 nan 0.000 0.625 224 G N -1.146 107.631 108.800 -0.040 0.000 2.554 224 G HA2 0.889 4.849 3.960 0.001 0.000 0.306 224 G HA3 0.889 4.849 3.960 0.001 0.000 0.306 224 G C -0.908 173.958 174.900 -0.056 0.000 1.320 224 G CA 0.584 45.660 45.100 -0.039 0.000 0.800 224 G HN 1.346 nan 8.290 nan 0.000 0.481 225 T N 0.845 115.350 114.554 -0.081 0.000 2.812 225 T HA 0.704 5.055 4.350 0.001 0.000 0.282 225 T C -0.632 173.927 174.700 -0.235 0.000 0.990 225 T CA -0.209 61.782 62.100 -0.182 0.000 0.960 225 T CB 1.621 70.363 68.868 -0.211 0.000 0.948 225 T HN 0.533 nan 8.240 nan 0.000 0.438 226 T N 3.143 117.533 114.554 -0.274 0.000 2.876 226 T HA 0.636 4.987 4.350 0.001 0.000 0.289 226 T C -0.920 173.544 174.700 -0.394 0.000 1.014 226 T CA -0.512 61.435 62.100 -0.255 0.000 0.986 226 T CB 0.673 69.464 68.868 -0.128 0.000 1.021 226 T HN 0.335 nan 8.240 nan 0.000 0.458 227 F N 2.165 122.029 119.950 -0.142 0.000 2.443 227 F HA 0.723 5.250 4.527 0.001 0.000 0.335 227 F C -0.402 175.211 175.800 -0.313 0.000 1.104 227 F CA -0.998 56.978 58.000 -0.040 0.000 1.013 227 F CB 1.031 40.032 39.000 0.001 0.000 1.136 227 F HN 0.409 nan 8.300 nan 0.000 0.470 228 F N 0.382 120.505 119.950 0.288 0.000 2.563 228 F HA 0.425 4.953 4.527 0.001 0.000 0.316 228 F C -0.206 175.732 175.800 0.231 0.000 1.076 228 F CA -1.256 56.882 58.000 0.230 0.000 0.921 228 F CB 1.749 40.850 39.000 0.169 0.000 1.209 228 F HN 0.308 nan 8.300 nan 0.000 0.462 229 Q N 4.144 124.176 119.800 0.386 0.000 2.286 229 Q HA 0.417 4.758 4.340 0.001 0.000 0.257 229 Q C -2.785 173.397 176.000 0.303 0.000 0.941 229 Q CA -1.806 54.196 55.803 0.332 0.000 0.912 229 Q CB 1.306 30.251 28.738 0.344 0.000 1.192 229 Q HN 0.162 nan 8.270 nan 0.000 0.410 230 P HA -0.089 nan 4.420 nan 0.000 0.267 230 P C 0.205 177.573 177.300 0.114 0.000 1.209 230 P CA 0.021 63.217 63.100 0.159 0.000 0.763 230 P CB 1.001 32.767 31.700 0.110 0.000 0.816 231 V N 3.927 123.901 119.914 0.100 0.000 2.490 231 V HA -0.228 3.892 4.120 0.001 0.000 0.250 231 V C 2.077 178.131 176.094 -0.068 0.000 1.061 231 V CA 2.943 65.265 62.300 0.038 0.000 1.064 231 V CB -1.321 30.522 31.823 0.035 0.000 0.670 231 V HN 0.702 nan 8.190 nan 0.000 0.461 232 T N -2.364 112.154 114.554 -0.060 0.000 2.737 232 T HA -0.250 4.101 4.350 0.001 0.000 0.269 232 T C 1.714 176.342 174.700 -0.121 0.000 1.040 232 T CA 1.719 63.768 62.100 -0.085 0.000 1.142 232 T CB -0.498 68.337 68.868 -0.054 0.000 0.861 232 T HN 0.596 nan 8.240 nan 0.000 0.456 233 E N 1.969 122.099 120.200 -0.116 0.000 2.106 233 E HA 0.030 4.381 4.350 0.001 0.000 0.192 233 E C 2.142 178.475 176.600 -0.444 0.000 0.984 233 E CA 1.030 57.325 56.400 -0.175 0.000 0.806 233 E CB -0.395 29.276 29.700 -0.049 0.000 0.750 233 E HN 0.703 nan 8.360 nan 0.000 0.458 234 A N 1.319 123.794 122.820 -0.576 0.000 2.233 234 A HA 0.024 4.345 4.320 0.001 0.000 0.230 234 A C 1.575 178.847 177.584 -0.520 0.000 1.347 234 A CA 0.875 52.339 52.037 -0.956 0.000 1.087 234 A CB -0.705 17.878 19.000 -0.695 0.000 0.871 234 A HN 0.159 nan 8.150 nan 0.000 0.519 235 S N -0.941 114.643 115.700 -0.193 0.000 2.912 235 S HA -0.458 4.013 4.470 0.001 0.000 0.377 235 S C 1.976 176.473 174.600 -0.173 0.000 1.589 235 S CA 2.770 60.882 58.200 -0.147 0.000 1.063 235 S CB -1.167 61.963 63.200 -0.116 0.000 1.058 235 S HN 1.627 nan 8.310 nan 0.000 0.468 236 A N -0.879 121.754 122.820 -0.311 0.000 1.940 236 A HA -0.034 4.287 4.320 0.001 0.000 0.219 236 A C 1.639 179.061 177.584 -0.270 0.000 1.176 236 A CA 1.999 53.816 52.037 -0.365 0.000 0.631 236 A CB -0.649 17.996 19.000 -0.592 0.000 0.814 236 A HN 0.806 nan 8.150 nan 0.000 0.446 237 Y N -1.011 119.206 120.300 -0.139 0.000 2.458 237 Y HA 0.403 4.955 4.550 0.002 0.000 0.256 237 Y C 1.654 177.459 175.900 -0.158 0.000 1.159 237 Y CA -0.551 57.453 58.100 -0.159 0.000 1.261 237 Y CB -0.458 37.858 38.460 -0.241 0.000 1.119 237 Y HN 0.395 nan 8.280 nan 0.000 0.524 238 G N 1.224 110.031 108.800 0.011 0.000 2.295 238 G HA2 -0.174 3.787 3.960 0.001 0.000 0.287 238 G HA3 -0.174 3.787 3.960 0.001 0.000 0.287 238 G C -0.038 174.850 174.900 -0.020 0.000 1.055 238 G CA 0.405 45.497 45.100 -0.012 0.000 0.922 238 G HN 0.450 nan 8.290 nan 0.000 0.503 239 V N -3.264 116.637 119.914 -0.022 0.000 3.158 239 V HA 1.028 5.149 4.120 0.001 0.000 0.315 239 V C 0.209 176.305 176.094 0.003 0.000 1.148 239 V CA -0.148 62.145 62.300 -0.012 0.000 1.042 239 V CB 2.039 33.845 31.823 -0.029 0.000 1.101 239 V HN 1.636 nan 8.190 nan 0.000 0.448 240 S N -0.137 115.587 115.700 0.040 0.000 2.579 240 S HA 0.801 5.272 4.470 0.001 0.000 0.272 240 S C -0.411 174.255 174.600 0.110 0.000 1.141 240 S CA -0.231 57.993 58.200 0.040 0.000 0.843 240 S CB 1.212 64.428 63.200 0.026 0.000 1.122 240 S HN 2.190 nan 8.310 nan 0.000 0.468 241 V N 0.175 120.109 119.914 0.033 0.000 3.185 241 V HA 0.807 4.928 4.120 0.001 0.000 0.305 241 V C -0.353 175.808 176.094 0.111 0.000 1.090 241 V CA -0.274 62.026 62.300 -0.000 0.000 1.107 241 V CB -0.321 31.403 31.823 -0.164 0.000 1.061 241 V HN 1.382 nan 8.190 nan 0.000 0.480 242 Y N 0.000 120.328 120.300 0.047 0.000 2.660 242 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.133 58.100 0.056 0.000 1.940 242 Y CB 0.000 38.511 38.460 0.085 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758