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 2a50_1_B DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDCL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGRWEPATE IVYEVDGVLR GQSLMALKCP DATA SEQUENCE GGRHLTCHLH TTYRSKKPAS ALKMPGFHFE DHRIEIMEEV EKGKCYKQYE DATA SEQUENCE AAVGRYCDAA PSKLGHN 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.687 174.600 0.145 0.000 1.055 66 S CA 0.000 58.245 58.200 0.075 0.000 1.107 66 S CB 0.000 63.361 63.200 0.267 0.000 0.593 67 K N 0.742 121.120 120.400 -0.036 0.000 2.525 67 K HA 0.107 4.427 4.320 -0.000 0.000 0.192 67 K C 1.491 177.903 176.600 -0.313 0.000 1.029 67 K CA 0.601 56.596 56.287 -0.488 0.000 1.029 67 K CB -0.364 31.216 32.500 -1.533 0.000 0.814 67 K HN 0.541 nan 8.250 nan 0.000 0.503 68 T N 0.580 115.165 114.554 0.052 0.000 2.962 68 T HA -0.028 4.322 4.350 -0.000 0.000 0.270 68 T C 0.411 174.895 174.700 -0.359 0.000 1.088 68 T CA 0.756 62.813 62.100 -0.072 0.000 1.127 68 T CB -0.157 68.608 68.868 -0.172 0.000 0.883 68 T HN 0.064 nan 8.240 nan 0.000 0.493 69 F N 1.829 121.807 119.950 0.047 0.000 2.395 69 F HA 0.501 5.028 4.527 -0.000 0.000 0.347 69 F C -0.013 175.733 175.800 -0.090 0.000 1.157 69 F CA -0.808 57.189 58.000 -0.007 0.000 1.272 69 F CB -0.188 38.806 39.000 -0.009 0.000 1.607 69 F HN -0.031 nan 8.300 nan 0.000 0.571 70 I N 1.514 122.074 120.570 -0.016 0.000 2.619 70 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 70 I C -0.434 175.580 176.117 -0.170 0.000 1.100 70 I CA -1.106 60.078 61.300 -0.195 0.000 1.043 70 I CB 2.542 40.299 38.000 -0.405 0.000 1.239 70 I HN 0.151 nan 8.210 nan 0.000 0.420 71 K N 5.892 126.168 120.400 -0.206 0.000 2.263 71 K HA 0.331 4.651 4.320 -0.000 0.000 0.282 71 K C -1.535 174.928 176.600 -0.228 0.000 1.089 71 K CA -0.286 55.924 56.287 -0.128 0.000 0.907 71 K CB 0.405 32.858 32.500 -0.078 0.000 1.148 71 K HN 0.378 nan 8.250 nan 0.000 0.470 72 Y N 3.467 123.730 120.300 -0.061 0.000 2.327 72 Y HA 0.164 4.714 4.550 -0.000 0.000 0.336 72 Y C 0.556 176.400 175.900 -0.093 0.000 1.035 72 Y CA -0.525 57.513 58.100 -0.103 0.000 1.165 72 Y CB 1.236 39.622 38.460 -0.124 0.000 1.181 72 Y HN 0.339 nan 8.280 nan 0.000 0.494 73 V N -0.700 119.228 119.914 0.023 0.000 3.193 73 V HA 0.607 4.726 4.120 -0.000 0.000 0.320 73 V C 0.519 176.602 176.094 -0.018 0.000 1.112 73 V CA -0.877 61.425 62.300 0.003 0.000 1.026 73 V CB 1.434 33.252 31.823 -0.007 0.000 1.128 73 V HN 0.839 nan 8.190 nan 0.000 0.452 74 S N 0.504 116.218 115.700 0.024 0.000 3.476 74 S HA -0.145 4.325 4.470 -0.000 0.000 0.309 74 S C 1.385 176.035 174.600 0.082 0.000 1.222 74 S CA 1.597 59.844 58.200 0.079 0.000 0.922 74 S CB -1.748 61.538 63.200 0.143 0.000 1.023 74 S HN 2.797 nan 8.310 nan 0.000 0.591 75 G N -0.064 108.755 108.800 0.032 0.000 2.155 75 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 75 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 75 G C 0.070 174.949 174.900 -0.033 0.000 0.983 75 G CA 0.246 45.356 45.100 0.017 0.000 0.676 75 G HN 0.787 nan 8.290 nan 0.000 0.528 76 I N 2.207 122.714 120.570 -0.104 0.000 2.598 76 I HA 0.175 4.345 4.170 -0.000 0.000 0.284 76 I C -1.374 174.524 176.117 -0.366 0.000 1.140 76 I CA -1.606 59.550 61.300 -0.240 0.000 1.420 76 I CB 0.604 38.369 38.000 -0.391 0.000 1.387 76 I HN -0.068 nan 8.210 nan 0.000 0.553 77 P HA -0.026 nan 4.420 nan 0.000 0.267 77 P C -0.755 176.139 177.300 -0.676 0.000 1.200 77 P CA -0.083 62.798 63.100 -0.366 0.000 0.772 77 P CB 0.462 32.032 31.700 -0.216 0.000 0.855 78 D N 1.545 121.603 120.400 -0.570 0.000 2.473 78 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 78 D C 0.520 176.621 176.300 -0.332 0.000 1.089 78 D CA -0.540 53.072 54.000 -0.646 0.000 0.883 78 D CB 0.019 40.623 40.800 -0.325 0.000 1.029 78 D HN 0.301 nan 8.370 nan 0.000 0.517 79 Y N 3.766 123.712 120.300 -0.591 0.000 2.207 79 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 79 Y C 1.127 176.626 175.900 -0.669 0.000 1.156 79 Y CA 1.754 59.456 58.100 -0.664 0.000 1.182 79 Y CB -0.103 37.796 38.460 -0.934 0.000 0.979 79 Y HN 0.352 nan 8.280 nan 0.000 0.521 80 F N -0.003 119.823 119.950 -0.207 0.000 2.118 80 F HA -0.083 4.444 4.527 -0.000 0.000 0.293 80 F C 2.296 178.109 175.800 0.021 0.000 1.102 80 F CA 1.411 59.204 58.000 -0.344 0.000 1.247 80 F CB -0.496 38.293 39.000 -0.351 0.000 1.017 80 F HN -0.223 nan 8.300 nan 0.000 0.475 81 K N 0.260 120.810 120.400 0.249 0.000 2.147 81 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 81 K C 1.909 178.625 176.600 0.194 0.000 1.049 81 K CA 1.255 57.717 56.287 0.292 0.000 0.936 81 K CB -0.370 32.216 32.500 0.144 0.000 0.722 81 K HN 0.390 nan 8.250 nan 0.000 0.446 82 Q N 0.186 119.980 119.800 -0.010 0.000 2.364 82 Q HA -0.055 4.285 4.340 -0.000 0.000 0.209 82 Q C 1.615 177.548 176.000 -0.112 0.000 0.977 82 Q CA 0.912 56.670 55.803 -0.075 0.000 0.885 82 Q CB 0.135 28.775 28.738 -0.164 0.000 0.941 82 Q HN 0.158 nan 8.270 nan 0.000 0.464 83 S N -0.152 115.435 115.700 -0.187 0.000 2.527 83 S HA 0.052 4.522 4.470 -0.000 0.000 0.222 83 S C 0.100 174.507 174.600 -0.321 0.000 0.985 83 S CA 0.172 58.182 58.200 -0.317 0.000 0.921 83 S CB 0.087 63.044 63.200 -0.405 0.000 0.772 83 S HN 0.159 nan 8.310 nan 0.000 0.529 84 F N 2.088 122.058 119.950 0.033 0.000 2.371 84 F HA 0.305 4.832 4.527 -0.000 0.000 0.329 84 F C -1.102 174.704 175.800 0.009 0.000 1.107 84 F CA -2.123 55.900 58.000 0.039 0.000 1.137 84 F CB 0.430 39.460 39.000 0.050 0.000 1.214 84 F HN -0.097 nan 8.300 nan 0.000 0.536 85 P HA -0.043 nan 4.420 nan 0.000 0.236 85 P C 0.552 177.948 177.300 0.160 0.000 1.177 85 P CA 0.958 64.208 63.100 0.250 0.000 0.773 85 P CB 0.239 32.021 31.700 0.136 0.000 0.878 86 E N 0.390 120.599 120.200 0.014 0.000 2.110 86 E HA 0.127 4.477 4.350 -0.000 0.000 0.193 86 E C 1.434 177.953 176.600 -0.134 0.000 0.988 86 E CA 1.348 57.719 56.400 -0.048 0.000 0.804 86 E CB -0.729 28.933 29.700 -0.064 0.000 0.745 86 E HN 0.350 nan 8.360 nan 0.000 0.458 87 G N -0.511 108.053 108.800 -0.393 0.000 2.548 87 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.208 87 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.208 87 G C -0.611 174.135 174.900 -0.256 0.000 1.308 87 G CA -0.505 44.242 45.100 -0.588 0.000 0.924 87 G HN 0.422 nan 8.290 nan 0.000 0.540 88 F N -2.327 117.502 119.950 -0.202 0.000 2.741 88 F HA 0.866 5.393 4.527 0.000 0.000 0.313 88 F C -0.061 175.762 175.800 0.038 0.000 1.153 88 F CA -0.254 57.715 58.000 -0.052 0.000 0.931 88 F CB 1.296 40.308 39.000 0.019 0.000 1.335 88 F HN 1.336 nan 8.300 nan 0.000 0.460 89 T N -1.115 113.627 114.554 0.313 0.000 2.930 89 T HA 0.767 5.117 4.350 -0.000 0.000 0.290 89 T C -1.329 173.615 174.700 0.407 0.000 1.052 89 T CA -0.585 61.587 62.100 0.120 0.000 1.017 89 T CB 2.271 71.151 68.868 0.020 0.000 1.137 89 T HN 1.279 nan 8.240 nan 0.000 0.511 90 W N 0.777 122.130 121.300 0.088 0.000 3.029 90 W HA 0.761 5.422 4.660 0.001 0.000 0.339 90 W C -1.465 175.006 176.519 -0.081 0.000 1.198 90 W CA -1.071 56.313 57.345 0.066 0.000 1.148 90 W CB 1.216 30.789 29.460 0.189 0.000 1.451 90 W HN 1.046 nan 8.180 nan 0.000 0.564 91 E N 1.850 122.259 120.200 0.348 0.000 2.343 91 E HA 0.724 5.074 4.350 -0.000 0.000 0.278 91 E C -1.769 174.992 176.600 0.267 0.000 0.910 91 E CA -1.117 55.431 56.400 0.247 0.000 0.757 91 E CB 3.415 33.219 29.700 0.175 0.000 1.218 91 E HN 0.573 nan 8.360 nan 0.000 0.435 92 R N 1.219 121.883 120.500 0.274 0.000 2.594 92 R HA 0.399 4.739 4.340 -0.000 0.000 0.265 92 R C -1.648 174.757 176.300 0.176 0.000 1.070 92 R CA -0.394 55.823 56.100 0.196 0.000 0.909 92 R CB 2.671 33.097 30.300 0.211 0.000 1.243 92 R HN 0.668 nan 8.270 nan 0.000 0.455 93 T N 2.239 116.881 114.554 0.146 0.000 2.812 93 T HA 0.345 4.695 4.350 -0.000 0.000 0.282 93 T C -0.878 173.959 174.700 0.227 0.000 0.990 93 T CA -0.359 61.844 62.100 0.172 0.000 0.960 93 T CB 1.688 70.618 68.868 0.103 0.000 0.948 93 T HN 0.440 nan 8.240 nan 0.000 0.438 94 T N 3.370 118.060 114.554 0.226 0.000 2.743 94 T HA 0.504 4.854 4.350 -0.000 0.000 0.292 94 T C 0.449 175.237 174.700 0.145 0.000 0.972 94 T CA -0.709 61.480 62.100 0.148 0.000 0.967 94 T CB 0.675 69.605 68.868 0.103 0.000 0.926 94 T HN 0.711 nan 8.240 nan 0.000 0.459 95 T N 1.700 116.283 114.554 0.048 0.000 2.767 95 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 95 T C -0.644 173.941 174.700 -0.191 0.000 0.973 95 T CA -0.695 61.329 62.100 -0.127 0.000 0.996 95 T CB 0.300 69.118 68.868 -0.082 0.000 0.927 95 T HN 0.365 nan 8.240 nan 0.000 0.456 96 Y N 1.724 121.890 120.300 -0.224 0.000 2.320 96 Y HA 0.273 4.823 4.550 0.000 0.000 0.324 96 Y C 1.873 177.705 175.900 -0.113 0.000 1.190 96 Y CA -1.064 56.990 58.100 -0.077 0.000 1.215 96 Y CB 1.424 39.872 38.460 -0.020 0.000 1.221 96 Y HN 0.856 nan 8.280 nan 0.000 0.486 97 E N -0.415 119.845 120.200 0.100 0.000 2.338 97 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 97 E C 0.193 176.815 176.600 0.036 0.000 1.007 97 E CA 1.486 57.916 56.400 0.050 0.000 0.849 97 E CB -0.104 29.635 29.700 0.065 0.000 0.774 97 E HN 0.716 nan 8.360 nan 0.000 0.506 98 D N -0.579 119.856 120.400 0.059 0.000 2.368 98 D HA 0.146 4.786 4.640 -0.000 0.000 0.218 98 D C 1.228 177.508 176.300 -0.033 0.000 1.112 98 D CA 0.277 54.293 54.000 0.027 0.000 0.834 98 D CB 0.637 41.471 40.800 0.056 0.000 0.953 98 D HN 0.318 nan 8.370 nan 0.000 0.505 99 G N -0.779 107.950 108.800 -0.119 0.000 2.218 99 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 99 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 99 G C 0.693 175.344 174.900 -0.415 0.000 0.994 99 G CA -0.179 44.794 45.100 -0.212 0.000 0.637 99 G HN 0.736 nan 8.290 nan 0.000 0.505 100 G N -0.082 108.411 108.800 -0.512 0.000 2.544 100 G HA2 0.520 4.480 3.960 -0.000 0.000 0.242 100 G HA3 0.520 4.480 3.960 -0.000 0.000 0.242 100 G C -0.586 173.793 174.900 -0.868 0.000 1.247 100 G CA -0.105 44.322 45.100 -1.122 0.000 0.840 100 G HN 0.384 nan 8.290 nan 0.000 0.578 101 F N 0.642 120.232 119.950 -0.599 0.000 2.540 101 F HA 0.465 4.992 4.527 0.000 0.000 0.317 101 F C -0.171 175.672 175.800 0.072 0.000 1.104 101 F CA -1.023 56.913 58.000 -0.107 0.000 0.913 101 F CB 2.441 41.400 39.000 -0.068 0.000 1.170 101 F HN 0.188 nan 8.300 nan 0.000 0.450 102 L N 3.360 124.861 121.223 0.464 0.000 2.404 102 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 102 L C -1.081 175.983 176.870 0.324 0.000 0.980 102 L CA 0.036 55.147 54.840 0.452 0.000 0.836 102 L CB 1.396 43.797 42.059 0.570 0.000 1.238 102 L HN 0.612 nan 8.230 nan 0.000 0.408 103 T N 3.944 118.648 114.554 0.250 0.000 2.855 103 T HA 0.863 5.213 4.350 -0.000 0.000 0.281 103 T C -0.291 174.514 174.700 0.176 0.000 1.007 103 T CA -0.390 61.823 62.100 0.189 0.000 1.009 103 T CB 1.808 70.748 68.868 0.120 0.000 0.983 103 T HN 0.769 nan 8.240 nan 0.000 0.455 104 A N 2.301 125.234 122.820 0.188 0.000 2.539 104 A HA 0.720 5.040 4.320 -0.000 0.000 0.296 104 A C -1.372 176.234 177.584 0.036 0.000 1.073 104 A CA -0.729 51.387 52.037 0.131 0.000 0.700 104 A CB 1.461 20.599 19.000 0.230 0.000 1.296 104 A HN 0.902 nan 8.150 nan 0.000 0.405 105 H N 1.728 120.676 119.070 -0.205 0.000 2.600 105 H HA 0.587 5.143 4.556 0.000 0.000 0.357 105 H C -1.582 173.405 175.328 -0.567 0.000 1.106 105 H CA -0.266 55.582 56.048 -0.333 0.000 1.193 105 H CB 1.854 31.510 29.762 -0.177 0.000 1.594 105 H HN 0.696 nan 8.280 nan 0.000 0.526 106 Q N 3.737 122.609 119.800 -1.545 0.000 2.331 106 Q HA 0.205 4.545 4.340 -0.000 0.000 0.272 106 Q C -1.758 173.622 176.000 -1.033 0.000 1.062 106 Q CA -0.753 54.276 55.803 -1.291 0.000 0.806 106 Q CB 2.532 30.131 28.738 -1.899 0.000 1.312 106 Q HN 0.843 nan 8.270 nan 0.000 0.431 107 D N 0.915 120.990 120.400 -0.542 0.000 2.278 107 D HA 0.427 5.067 4.640 -0.000 0.000 0.245 107 D C -1.261 174.899 176.300 -0.232 0.000 1.052 107 D CA -0.037 53.777 54.000 -0.310 0.000 0.834 107 D CB 1.367 42.098 40.800 -0.116 0.000 1.194 107 D HN 0.244 nan 8.370 nan 0.000 0.481 108 T N 2.358 116.718 114.554 -0.323 0.000 2.786 108 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 108 T C -0.664 173.944 174.700 -0.153 0.000 0.992 108 T CA -0.708 61.239 62.100 -0.256 0.000 0.954 108 T CB 1.076 69.455 68.868 -0.815 0.000 0.934 108 T HN 0.422 nan 8.240 nan 0.000 0.440 109 S N 2.786 118.523 115.700 0.061 0.000 2.632 109 S HA 0.830 5.300 4.470 -0.000 0.000 0.289 109 S C -1.304 173.424 174.600 0.214 0.000 1.115 109 S CA -1.032 57.233 58.200 0.108 0.000 0.889 109 S CB 1.630 64.860 63.200 0.049 0.000 1.116 109 S HN 0.478 nan 8.310 nan 0.000 0.486 110 L N 1.769 123.130 121.223 0.231 0.000 2.319 110 L HA 0.649 4.989 4.340 -0.000 0.000 0.281 110 L C -1.419 175.498 176.870 0.079 0.000 1.005 110 L CA -0.148 54.785 54.840 0.155 0.000 0.828 110 L CB 1.389 43.563 42.059 0.191 0.000 1.227 110 L HN 0.866 nan 8.230 nan 0.000 0.415 111 D N 4.464 124.884 120.400 0.033 0.000 2.472 111 D HA 0.552 5.192 4.640 -0.000 0.000 0.234 111 D C 0.855 177.159 176.300 0.006 0.000 1.088 111 D CA 0.910 54.921 54.000 0.018 0.000 0.882 111 D CB 0.887 41.691 40.800 0.007 0.000 1.037 111 D HN 0.878 nan 8.370 nan 0.000 0.520 112 G N 4.790 113.596 108.800 0.011 0.000 2.620 112 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.315 112 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.315 112 G C 0.727 175.622 174.900 -0.009 0.000 1.179 112 G CA 0.525 45.627 45.100 0.003 0.000 0.971 112 G HN 0.521 nan 8.290 nan 0.000 0.544 113 D N -0.027 120.364 120.400 -0.015 0.000 2.369 113 D HA 0.321 4.961 4.640 -0.000 0.000 0.211 113 D C 0.366 176.645 176.300 -0.035 0.000 1.077 113 D CA 0.444 54.428 54.000 -0.027 0.000 0.842 113 D CB 0.336 41.126 40.800 -0.017 0.000 0.947 113 D HN 0.497 nan 8.370 nan 0.000 0.509 114 C N 1.439 120.720 119.300 -0.032 0.000 2.322 114 C HA 0.495 4.955 4.460 -0.000 0.000 0.324 114 C C 0.101 175.058 174.990 -0.054 0.000 1.284 114 C CA -0.934 58.059 59.018 -0.041 0.000 1.606 114 C CB -0.808 26.909 27.740 -0.039 0.000 2.251 114 C HN 0.117 nan 8.230 nan 0.000 0.502 115 L N 5.841 127.017 121.223 -0.077 0.000 2.426 115 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 115 L C -0.173 176.574 176.870 -0.206 0.000 1.169 115 L CA -0.060 54.727 54.840 -0.089 0.000 0.836 115 L CB 0.887 42.915 42.059 -0.052 0.000 1.112 115 L HN 0.385 nan 8.230 nan 0.000 0.465 116 V N 2.760 122.611 119.914 -0.105 0.000 2.531 116 V HA 0.384 4.504 4.120 -0.000 0.000 0.301 116 V C -0.965 175.177 176.094 0.080 0.000 1.034 116 V CA -0.684 61.558 62.300 -0.097 0.000 0.865 116 V CB 1.547 33.360 31.823 -0.017 0.000 0.995 116 V HN 0.333 nan 8.190 nan 0.000 0.424 117 Y N 3.088 123.394 120.300 0.010 0.000 2.352 117 Y HA 0.722 5.272 4.550 -0.000 0.000 0.339 117 Y C 0.067 175.946 175.900 -0.035 0.000 0.992 117 Y CA -2.195 55.894 58.100 -0.018 0.000 1.100 117 Y CB 1.824 40.303 38.460 0.033 0.000 1.192 117 Y HN 0.512 nan 8.280 nan 0.000 0.458 118 K N 2.288 122.734 120.400 0.077 0.000 2.376 118 K HA 0.745 5.065 4.320 -0.000 0.000 0.257 118 K C -1.379 175.184 176.600 -0.063 0.000 0.939 118 K CA -0.544 55.754 56.287 0.017 0.000 0.809 118 K CB 2.232 34.736 32.500 0.006 0.000 1.121 118 K HN 0.334 nan 8.250 nan 0.000 0.425 119 V N 2.652 122.544 119.914 -0.035 0.000 2.588 119 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 119 V C -0.684 175.393 176.094 -0.028 0.000 1.042 119 V CA -1.032 61.215 62.300 -0.089 0.000 0.877 119 V CB 1.773 33.575 31.823 -0.035 0.000 0.996 119 V HN 0.618 nan 8.190 nan 0.000 0.425 120 K N 4.813 125.195 120.400 -0.030 0.000 2.292 120 K HA 0.778 5.098 4.320 -0.000 0.000 0.257 120 K C -1.304 175.314 176.600 0.031 0.000 0.940 120 K CA -0.516 55.782 56.287 0.017 0.000 0.811 120 K CB 2.484 35.006 32.500 0.036 0.000 1.120 120 K HN 0.528 nan 8.250 nan 0.000 0.428 121 I N 3.887 124.488 120.570 0.051 0.000 2.545 121 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 121 I C -1.021 175.146 176.117 0.084 0.000 1.040 121 I CA -0.900 60.449 61.300 0.082 0.000 1.068 121 I CB 1.663 39.718 38.000 0.092 0.000 1.251 121 I HN 0.355 nan 8.210 nan 0.000 0.424 122 L N 5.315 126.601 121.223 0.106 0.000 2.404 122 L HA 0.671 5.011 4.340 -0.000 0.000 0.272 122 L C -0.101 176.869 176.870 0.167 0.000 0.980 122 L CA -0.441 54.464 54.840 0.107 0.000 0.836 122 L CB 2.005 44.106 42.059 0.069 0.000 1.238 122 L HN 0.692 nan 8.230 nan 0.000 0.408 123 G N 1.966 110.891 108.800 0.208 0.000 2.482 123 G HA2 0.715 4.675 3.960 -0.000 0.000 0.317 123 G HA3 0.715 4.675 3.960 -0.000 0.000 0.317 123 G C -1.294 173.795 174.900 0.316 0.000 1.241 123 G CA -0.432 44.880 45.100 0.354 0.000 0.967 123 G HN 0.702 nan 8.290 nan 0.000 0.482 124 N N -0.570 118.294 118.700 0.274 0.000 2.823 124 N HA 0.311 5.051 4.740 -0.000 0.000 0.251 124 N C 0.061 175.589 175.510 0.031 0.000 1.392 124 N CA -0.904 52.247 53.050 0.168 0.000 0.864 124 N CB 1.032 39.578 38.487 0.099 0.000 1.481 124 N HN 0.350 nan 8.380 nan 0.000 0.508 125 N N -1.791 116.950 118.700 0.068 0.000 2.800 125 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 125 N C -1.231 174.228 175.510 -0.085 0.000 1.078 125 N CA 0.669 53.732 53.050 0.021 0.000 0.804 125 N CB -1.210 37.338 38.487 0.102 0.000 1.135 125 N HN 0.499 nan 8.380 nan 0.000 0.565 126 F N 2.309 122.278 119.950 0.031 0.000 2.504 126 F HA 0.205 4.732 4.527 -0.000 0.000 0.369 126 F C -1.170 174.620 175.800 -0.017 0.000 1.082 126 F CA -1.207 56.775 58.000 -0.030 0.000 1.216 126 F CB 0.138 39.094 39.000 -0.074 0.000 1.108 126 F HN -0.089 nan 8.300 nan 0.000 0.554 127 P HA 0.080 nan 4.420 nan 0.000 0.271 127 P C 0.075 177.422 177.300 0.078 0.000 1.216 127 P CA -0.099 63.048 63.100 0.079 0.000 0.776 127 P CB 1.038 32.768 31.700 0.051 0.000 0.881 128 A N 3.422 126.276 122.820 0.056 0.000 1.978 128 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 128 A C 1.461 179.060 177.584 0.025 0.000 1.170 128 A CA 1.988 54.049 52.037 0.039 0.000 0.636 128 A CB -0.979 18.040 19.000 0.031 0.000 0.810 128 A HN 0.639 nan 8.150 nan 0.000 0.448 129 D N -0.877 119.538 120.400 0.024 0.000 2.339 129 D HA 0.214 4.854 4.640 -0.000 0.000 0.217 129 D C 0.891 177.199 176.300 0.012 0.000 1.050 129 D CA 0.538 54.546 54.000 0.015 0.000 0.856 129 D CB -0.686 40.123 40.800 0.014 0.000 0.922 129 D HN 0.277 nan 8.370 nan 0.000 0.518 130 G N 0.880 109.692 108.800 0.021 0.000 2.562 130 G HA2 0.345 4.305 3.960 -0.000 0.000 0.275 130 G HA3 0.345 4.305 3.960 -0.000 0.000 0.275 130 G C -1.700 173.195 174.900 -0.009 0.000 1.196 130 G CA -1.256 43.855 45.100 0.019 0.000 0.908 130 G HN -0.133 nan 8.290 nan 0.000 0.524 131 P HA -0.090 nan 4.420 nan 0.000 0.218 131 P C 1.982 179.225 177.300 -0.096 0.000 1.148 131 P CA 0.400 63.466 63.100 -0.057 0.000 0.822 131 P CB 0.157 31.819 31.700 -0.064 0.000 0.784 132 V N -0.930 118.912 119.914 -0.119 0.000 2.244 132 V HA -0.214 3.906 4.120 -0.000 0.000 0.244 132 V C 2.287 178.261 176.094 -0.200 0.000 1.042 132 V CA 1.737 63.897 62.300 -0.233 0.000 1.006 132 V CB -1.014 30.548 31.823 -0.436 0.000 0.641 132 V HN 0.076 nan 8.190 nan 0.000 0.446 133 M N -0.583 118.939 119.600 -0.130 0.000 2.394 133 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 133 M C 1.987 178.253 176.300 -0.056 0.000 1.073 133 M CA 1.177 56.426 55.300 -0.085 0.000 1.111 133 M CB -1.079 31.510 32.600 -0.019 0.000 1.401 133 M HN 0.340 nan 8.290 nan 0.000 0.448 134 Q N 0.109 119.879 119.800 -0.050 0.000 2.472 134 Q HA 0.023 4.363 4.340 -0.000 0.000 0.208 134 Q C 0.185 176.157 176.000 -0.047 0.000 0.958 134 Q CA 0.021 55.801 55.803 -0.039 0.000 0.932 134 Q CB -0.669 28.050 28.738 -0.031 0.000 1.007 134 Q HN 0.640 nan 8.270 nan 0.000 0.508 135 N N 1.057 119.717 118.700 -0.067 0.000 2.705 135 N HA -0.209 4.531 4.740 -0.000 0.000 0.255 135 N C -0.958 174.518 175.510 -0.056 0.000 1.008 135 N CA 0.305 53.318 53.050 -0.062 0.000 0.742 135 N CB -0.378 38.087 38.487 -0.036 0.000 0.906 135 N HN 0.064 nan 8.380 nan 0.000 0.541 136 K N 0.202 120.560 120.400 -0.070 0.000 3.271 136 K HA 0.392 4.712 4.320 -0.000 0.000 0.192 136 K C 0.305 176.847 176.600 -0.096 0.000 1.108 136 K CA 0.060 56.306 56.287 -0.068 0.000 0.902 136 K CB 0.895 33.363 32.500 -0.053 0.000 0.889 136 K HN 0.402 nan 8.250 nan 0.000 0.520 137 A N -0.498 122.249 122.820 -0.122 0.000 2.918 137 A HA 0.795 5.115 4.320 -0.000 0.000 0.217 137 A C 0.921 178.409 177.584 -0.159 0.000 1.936 137 A CA 0.697 52.627 52.037 -0.177 0.000 0.878 137 A CB -0.203 18.651 19.000 -0.244 0.000 1.828 137 A HN 0.474 nan 8.150 nan 0.000 0.716 138 G N -1.553 107.127 108.800 -0.199 0.000 3.249 138 G HA2 0.470 4.430 3.960 -0.000 0.000 0.143 138 G HA3 0.470 4.430 3.960 -0.000 0.000 0.143 138 G C -0.255 174.552 174.900 -0.156 0.000 1.393 138 G CA 0.302 45.313 45.100 -0.148 0.000 1.216 138 G HN 1.160 nan 8.290 nan 0.000 0.728 139 R N -1.144 119.247 120.500 -0.181 0.000 2.643 139 R HA 0.469 4.809 4.340 -0.000 0.000 0.269 139 R C -1.834 174.401 176.300 -0.108 0.000 1.037 139 R CA -1.025 55.005 56.100 -0.117 0.000 0.894 139 R CB 1.024 31.322 30.300 -0.003 0.000 1.238 139 R HN 0.313 nan 8.270 nan 0.000 0.459 140 W N 2.351 123.686 121.300 0.058 0.000 2.238 140 W HA 0.189 4.849 4.660 -0.000 0.000 0.321 140 W C 0.527 177.093 176.519 0.078 0.000 1.293 140 W CA -0.261 57.126 57.345 0.069 0.000 1.204 140 W CB 0.741 30.234 29.460 0.055 0.000 1.167 140 W HN 0.316 nan 8.180 nan 0.000 0.553 141 E N 3.903 124.332 120.200 0.382 0.000 2.422 141 E HA 0.042 4.392 4.350 -0.000 0.000 0.260 141 E C -1.820 174.905 176.600 0.208 0.000 1.108 141 E CA -1.306 55.246 56.400 0.254 0.000 0.943 141 E CB -0.409 29.416 29.700 0.208 0.000 0.961 141 E HN 0.068 nan 8.360 nan 0.000 0.443 142 P HA 0.085 nan 4.420 nan 0.000 0.268 142 P C -1.142 176.197 177.300 0.065 0.000 1.208 142 P CA 0.062 63.218 63.100 0.092 0.000 0.777 142 P CB 0.554 32.294 31.700 0.066 0.000 0.875 143 A N 1.378 124.226 122.820 0.046 0.000 2.386 143 A HA 0.676 4.996 4.320 -0.000 0.000 0.311 143 A C -0.621 177.003 177.584 0.066 0.000 1.068 143 A CA -0.413 51.637 52.037 0.021 0.000 0.743 143 A CB 1.077 20.040 19.000 -0.062 0.000 1.258 143 A HN 0.413 nan 8.150 nan 0.000 0.429 144 T N 1.831 116.416 114.554 0.052 0.000 2.815 144 T HA 0.390 4.740 4.350 -0.000 0.000 0.289 144 T C -0.469 174.297 174.700 0.110 0.000 1.000 144 T CA -0.246 61.913 62.100 0.098 0.000 0.958 144 T CB 0.944 69.857 68.868 0.075 0.000 0.944 144 T HN 0.699 nan 8.240 nan 0.000 0.442 145 E N 3.631 123.906 120.200 0.125 0.000 2.216 145 E HA 0.459 4.809 4.350 -0.000 0.000 0.279 145 E C -0.240 176.346 176.600 -0.023 0.000 0.997 145 E CA -0.823 55.606 56.400 0.048 0.000 0.817 145 E CB 0.742 30.484 29.700 0.069 0.000 1.096 145 E HN 0.681 nan 8.360 nan 0.000 0.393 146 I N 1.111 121.621 120.570 -0.100 0.000 2.365 146 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 146 I C -0.894 175.004 176.117 -0.364 0.000 1.004 146 I CA -0.869 60.188 61.300 -0.405 0.000 1.311 146 I CB 1.426 39.245 38.000 -0.303 0.000 1.401 146 I HN 0.093 nan 8.210 nan 0.000 0.491 147 V N 7.102 126.597 119.914 -0.698 0.000 2.577 147 V HA 0.609 4.729 4.120 -0.000 0.000 0.303 147 V C -0.984 174.811 176.094 -0.498 0.000 1.042 147 V CA -0.454 61.519 62.300 -0.545 0.000 0.872 147 V CB 1.511 32.975 31.823 -0.599 0.000 0.998 147 V HN 0.832 nan 8.190 nan 0.000 0.423 148 Y N 0.819 120.911 120.300 -0.347 0.000 2.604 148 Y HA 0.640 5.190 4.550 0.000 0.000 0.331 148 Y C -0.679 175.165 175.900 -0.093 0.000 1.158 148 Y CA -1.273 56.721 58.100 -0.177 0.000 1.056 148 Y CB 1.228 39.665 38.460 -0.037 0.000 1.330 148 Y HN 0.643 nan 8.280 nan 0.000 0.457 149 E N 1.923 122.142 120.200 0.032 0.000 2.338 149 E HA 0.625 4.975 4.350 -0.000 0.000 0.272 149 E C -1.477 175.144 176.600 0.035 0.000 1.029 149 E CA -0.567 55.805 56.400 -0.046 0.000 0.872 149 E CB 1.108 30.801 29.700 -0.012 0.000 1.015 149 E HN 0.619 nan 8.360 nan 0.000 0.417 150 V N 3.663 123.557 119.914 -0.034 0.000 2.932 150 V HA 0.138 4.258 4.120 -0.000 0.000 0.307 150 V C -0.681 175.412 176.094 -0.003 0.000 1.147 150 V CA -0.893 61.420 62.300 0.021 0.000 0.951 150 V CB 2.001 33.847 31.823 0.039 0.000 1.031 150 V HN 0.909 nan 8.190 nan 0.000 0.426 151 D N 2.568 122.978 120.400 0.016 0.000 2.911 151 D HA -0.190 4.450 4.640 -0.000 0.000 0.227 151 D C 1.318 177.625 176.300 0.012 0.000 1.164 151 D CA 2.045 56.053 54.000 0.013 0.000 0.782 151 D CB -1.174 39.633 40.800 0.011 0.000 1.094 151 D HN 1.777 nan 8.370 nan 0.000 0.425 152 G N -1.720 107.086 108.800 0.009 0.000 2.168 152 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.257 152 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.257 152 G C 0.481 175.396 174.900 0.025 0.000 0.997 152 G CA 1.416 46.526 45.100 0.017 0.000 0.708 152 G HN 1.327 nan 8.290 nan 0.000 0.520 153 V N -4.262 115.642 119.914 -0.017 0.000 3.119 153 V HA 0.925 5.045 4.120 -0.000 0.000 0.311 153 V C -0.205 175.762 176.094 -0.212 0.000 1.259 153 V CA -1.798 60.474 62.300 -0.047 0.000 1.067 153 V CB 1.959 33.795 31.823 0.023 0.000 1.123 153 V HN 0.291 nan 8.190 nan 0.000 0.463 154 L N 1.816 122.838 121.223 -0.335 0.000 2.317 154 L HA 0.665 5.005 4.340 -0.000 0.000 0.281 154 L C 0.312 177.046 176.870 -0.228 0.000 1.024 154 L CA -0.291 54.325 54.840 -0.374 0.000 0.810 154 L CB 1.308 43.032 42.059 -0.558 0.000 1.240 154 L HN 0.717 nan 8.230 nan 0.000 0.427 155 R N 1.379 121.620 120.500 -0.431 0.000 2.540 155 R HA 0.794 5.134 4.340 -0.000 0.000 0.287 155 R C -0.290 175.718 176.300 -0.486 0.000 0.980 155 R CA -0.734 55.070 56.100 -0.494 0.000 0.966 155 R CB 1.894 31.773 30.300 -0.701 0.000 1.106 155 R HN 0.814 nan 8.270 nan 0.000 0.480 156 G N 0.828 109.478 108.800 -0.249 0.000 2.563 156 G HA2 0.514 4.474 3.960 -0.000 0.000 0.302 156 G HA3 0.514 4.474 3.960 -0.000 0.000 0.302 156 G C -1.295 173.568 174.900 -0.061 0.000 1.301 156 G CA -0.406 44.635 45.100 -0.098 0.000 0.965 156 G HN 0.395 nan 8.290 nan 0.000 0.480 157 Q N -0.568 119.236 119.800 0.007 0.000 2.379 157 Q HA 0.659 4.999 4.340 -0.000 0.000 0.278 157 Q C -0.895 175.089 176.000 -0.027 0.000 1.068 157 Q CA -0.935 54.871 55.803 0.005 0.000 0.816 157 Q CB 2.732 31.538 28.738 0.113 0.000 1.387 157 Q HN 0.833 nan 8.270 nan 0.000 0.413 158 S N 0.857 116.516 115.700 -0.069 0.000 2.607 158 S HA 0.704 5.174 4.470 -0.000 0.000 0.273 158 S C -1.309 173.198 174.600 -0.155 0.000 1.148 158 S CA -0.860 57.280 58.200 -0.099 0.000 0.833 158 S CB 1.013 64.148 63.200 -0.108 0.000 1.130 158 S HN 0.499 nan 8.310 nan 0.000 0.470 159 L N 1.871 123.001 121.223 -0.154 0.000 2.287 159 L HA 0.578 4.918 4.340 -0.000 0.000 0.287 159 L C -0.238 176.579 176.870 -0.088 0.000 1.022 159 L CA -0.410 54.340 54.840 -0.150 0.000 0.814 159 L CB 1.333 43.302 42.059 -0.150 0.000 1.217 159 L HN 0.586 nan 8.230 nan 0.000 0.420 160 M N 2.582 122.137 119.600 -0.074 0.000 2.664 160 M HA 0.789 5.269 4.480 -0.000 0.000 0.314 160 M C -0.555 175.875 176.300 0.216 0.000 1.200 160 M CA -0.630 54.671 55.300 0.003 0.000 0.916 160 M CB 2.527 34.977 32.600 -0.251 0.000 1.717 160 M HN 0.641 nan 8.290 nan 0.000 0.470 161 A N 2.208 125.276 122.820 0.413 0.000 2.402 161 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 161 A C -1.796 176.067 177.584 0.464 0.000 1.051 161 A CA -0.587 51.691 52.037 0.402 0.000 0.716 161 A CB 1.225 20.371 19.000 0.243 0.000 1.223 161 A HN 0.686 nan 8.150 nan 0.000 0.425 162 L N 2.095 123.423 121.223 0.175 0.000 2.260 162 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 162 L C 0.393 177.186 176.870 -0.129 0.000 1.057 162 L CA -0.011 54.681 54.840 -0.247 0.000 0.811 162 L CB 0.841 42.564 42.059 -0.559 0.000 1.184 162 L HN 0.648 nan 8.230 nan 0.000 0.429 163 K N 5.221 125.521 120.400 -0.167 0.000 2.273 163 K HA 0.302 4.622 4.320 -0.000 0.000 0.287 163 K C -0.894 175.540 176.600 -0.277 0.000 1.089 163 K CA -0.478 55.575 56.287 -0.391 0.000 0.909 163 K CB 0.164 32.502 32.500 -0.270 0.000 1.123 163 K HN 0.704 nan 8.250 nan 0.000 0.473 164 C N 5.017 124.157 119.300 -0.267 0.000 2.362 164 C HA 0.419 4.879 4.460 -0.000 0.000 0.363 164 C C -2.159 172.746 174.990 -0.142 0.000 1.220 164 C CA -1.600 57.312 59.018 -0.177 0.000 2.379 164 C CB 0.481 28.140 27.740 -0.135 0.000 2.351 164 C HN 0.695 nan 8.230 nan 0.000 0.582 165 P HA 0.270 nan 4.420 nan 0.000 0.264 165 P C 0.737 177.996 177.300 -0.068 0.000 1.193 165 P CA 1.754 64.808 63.100 -0.076 0.000 0.763 165 P CB 0.137 31.802 31.700 -0.058 0.000 0.810 166 G N 2.381 111.146 108.800 -0.059 0.000 2.254 166 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.225 166 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.225 166 G C 0.800 175.669 174.900 -0.052 0.000 1.003 166 G CA 0.225 45.297 45.100 -0.046 0.000 0.622 166 G HN 1.061 nan 8.290 nan 0.000 0.507 167 G N -0.769 107.976 108.800 -0.092 0.000 2.231 167 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.206 167 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.206 167 G C 0.307 175.114 174.900 -0.154 0.000 0.996 167 G CA 0.740 45.774 45.100 -0.111 0.000 0.645 167 G HN 0.863 nan 8.290 nan 0.000 0.498 168 R N 1.102 121.532 120.500 -0.116 0.000 2.590 168 R HA 0.404 4.744 4.340 -0.000 0.000 0.274 168 R C -0.178 176.013 176.300 -0.182 0.000 1.061 168 R CA -0.098 55.958 56.100 -0.072 0.000 1.081 168 R CB 0.241 30.527 30.300 -0.024 0.000 0.984 168 R HN 0.398 nan 8.270 nan 0.000 0.448 169 H N 2.582 121.658 119.070 0.010 0.000 2.458 169 H HA 0.178 4.734 4.556 -0.000 0.000 0.330 169 H C -0.640 174.707 175.328 0.032 0.000 1.111 169 H CA -0.689 55.370 56.048 0.019 0.000 1.245 169 H CB 1.800 31.582 29.762 0.033 0.000 1.456 169 H HN 0.168 nan 8.280 nan 0.000 0.488 170 L N 3.453 124.755 121.223 0.131 0.000 2.280 170 L HA 0.224 4.564 4.340 -0.000 0.000 0.287 170 L C 0.367 177.357 176.870 0.201 0.000 1.023 170 L CA -0.344 54.582 54.840 0.144 0.000 0.819 170 L CB 1.182 43.312 42.059 0.119 0.000 1.212 170 L HN 0.688 nan 8.230 nan 0.000 0.420 171 T N 1.721 116.376 114.554 0.169 0.000 2.944 171 T HA 0.789 5.139 4.350 -0.000 0.000 0.284 171 T C -0.020 174.717 174.700 0.063 0.000 1.010 171 T CA -0.279 61.902 62.100 0.134 0.000 1.025 171 T CB 1.364 70.277 68.868 0.075 0.000 1.079 171 T HN 0.961 nan 8.240 nan 0.000 0.516 172 C N 0.249 119.529 119.300 -0.033 0.000 3.288 172 C HA 0.767 5.227 4.460 -0.000 0.000 0.318 172 C C -0.934 173.993 174.990 -0.105 0.000 1.356 172 C CA -1.075 57.812 59.018 -0.218 0.000 1.359 172 C CB 0.323 27.589 27.740 -0.790 0.000 1.688 172 C HN 1.303 nan 8.230 nan 0.000 0.467 173 H N 0.647 119.593 119.070 -0.207 0.000 2.658 173 H HA 0.709 5.265 4.556 0.000 0.000 0.337 173 H C -1.544 173.637 175.328 -0.245 0.000 1.009 173 H CA -0.709 55.216 56.048 -0.205 0.000 1.231 173 H CB 0.922 30.610 29.762 -0.123 0.000 1.508 173 H HN 0.642 nan 8.280 nan 0.000 0.517 174 L N 5.331 126.528 121.223 -0.044 0.000 2.292 174 L HA 0.233 4.573 4.340 -0.000 0.000 0.284 174 L C -0.564 176.151 176.870 -0.258 0.000 1.065 174 L CA -0.249 54.520 54.840 -0.118 0.000 0.806 174 L CB 0.946 42.909 42.059 -0.161 0.000 1.175 174 L HN 0.712 nan 8.230 nan 0.000 0.431 175 H N 0.656 119.682 119.070 -0.072 0.000 2.708 175 H HA 0.642 5.199 4.556 0.000 0.000 0.320 175 H C -0.685 174.583 175.328 -0.100 0.000 0.991 175 H CA -0.540 55.456 56.048 -0.086 0.000 1.243 175 H CB 1.233 30.922 29.762 -0.122 0.000 1.446 175 H HN 0.503 nan 8.280 nan 0.000 0.502 176 T N 2.365 116.870 114.554 -0.081 0.000 2.887 176 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 176 T C -0.095 174.422 174.700 -0.306 0.000 1.021 176 T CA -0.797 61.157 62.100 -0.244 0.000 1.000 176 T CB 1.777 70.344 68.868 -0.502 0.000 1.034 176 T HN 0.467 nan 8.240 nan 0.000 0.467 177 T N 2.430 116.810 114.554 -0.290 0.000 2.848 177 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 177 T C -1.338 173.216 174.700 -0.245 0.000 0.995 177 T CA -0.525 61.434 62.100 -0.235 0.000 0.970 177 T CB 0.491 69.319 68.868 -0.067 0.000 0.976 177 T HN 0.413 nan 8.240 nan 0.000 0.441 178 Y N 1.895 122.261 120.300 0.109 0.000 2.341 178 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 178 Y C 0.864 176.915 175.900 0.252 0.000 1.014 178 Y CA -1.104 57.153 58.100 0.261 0.000 1.111 178 Y CB 1.222 39.831 38.460 0.249 0.000 1.194 178 Y HN 0.305 nan 8.280 nan 0.000 0.462 179 R N 1.804 122.598 120.500 0.490 0.000 2.412 179 R HA 0.322 4.662 4.340 -0.000 0.000 0.304 179 R C -0.452 176.038 176.300 0.316 0.000 1.066 179 R CA -0.573 55.738 56.100 0.352 0.000 0.923 179 R CB 1.782 32.220 30.300 0.230 0.000 1.156 179 R HN 0.659 nan 8.270 nan 0.000 0.513 180 S N 1.311 117.131 115.700 0.200 0.000 2.563 180 S HA 0.004 4.474 4.470 -0.000 0.000 0.284 180 S C 1.008 175.604 174.600 -0.007 0.000 1.331 180 S CA 0.089 58.232 58.200 -0.094 0.000 1.047 180 S CB 0.603 63.517 63.200 -0.477 0.000 0.859 180 S HN 0.544 nan 8.310 nan 0.000 0.514 181 K N 1.842 122.218 120.400 -0.040 0.000 2.426 181 K HA 0.108 4.428 4.320 -0.000 0.000 0.193 181 K C 0.299 176.866 176.600 -0.055 0.000 1.028 181 K CA 0.415 56.682 56.287 -0.034 0.000 1.047 181 K CB 0.145 32.620 32.500 -0.041 0.000 0.821 181 K HN 0.469 nan 8.250 nan 0.000 0.513 182 K N 1.958 122.300 120.400 -0.096 0.000 2.118 182 K HA 0.185 4.505 4.320 -0.000 0.000 0.264 182 K C -2.425 174.141 176.600 -0.057 0.000 1.000 182 K CA -1.878 54.359 56.287 -0.083 0.000 0.929 182 K CB 0.623 33.051 32.500 -0.119 0.000 1.021 182 K HN -0.106 nan 8.250 nan 0.000 0.463 183 P HA 0.023 nan 4.420 nan 0.000 0.274 183 P C -0.152 177.140 177.300 -0.013 0.000 1.231 183 P CA -0.046 63.045 63.100 -0.014 0.000 0.790 183 P CB 1.027 32.722 31.700 -0.009 0.000 0.951 184 A N 2.611 125.438 122.820 0.012 0.000 2.024 184 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 184 A C 2.125 179.714 177.584 0.009 0.000 1.164 184 A CA 2.165 54.219 52.037 0.027 0.000 0.643 184 A CB -1.622 17.404 19.000 0.045 0.000 0.806 184 A HN 0.669 nan 8.150 nan 0.000 0.451 185 S N -0.482 115.219 115.700 0.002 0.000 2.474 185 S HA 0.178 4.648 4.470 -0.000 0.000 0.235 185 S C 1.570 176.164 174.600 -0.012 0.000 0.997 185 S CA 0.933 59.131 58.200 -0.003 0.000 0.949 185 S CB -0.351 62.848 63.200 -0.002 0.000 0.766 185 S HN 0.919 nan 8.310 nan 0.000 0.517 186 A N 0.483 123.290 122.820 -0.022 0.000 2.345 186 A HA 0.627 4.947 4.320 -0.000 0.000 0.225 186 A C 0.399 177.955 177.584 -0.047 0.000 1.243 186 A CA -0.331 51.687 52.037 -0.032 0.000 0.875 186 A CB -0.147 18.830 19.000 -0.038 0.000 0.929 186 A HN 0.511 nan 8.150 nan 0.000 0.502 187 L N -0.594 120.604 121.223 -0.042 0.000 2.381 187 L HA 0.415 4.755 4.340 -0.000 0.000 0.268 187 L C -0.082 176.772 176.870 -0.027 0.000 0.997 187 L CA -0.737 54.069 54.840 -0.056 0.000 0.818 187 L CB 2.273 44.294 42.059 -0.065 0.000 1.310 187 L HN 0.062 nan 8.230 nan 0.000 0.416 188 K N 3.332 123.708 120.400 -0.039 0.000 2.264 188 K HA 0.402 4.722 4.320 -0.000 0.000 0.277 188 K C -0.743 175.842 176.600 -0.025 0.000 1.067 188 K CA -0.655 55.614 56.287 -0.031 0.000 0.900 188 K CB 0.694 33.167 32.500 -0.046 0.000 1.124 188 K HN 0.458 nan 8.250 nan 0.000 0.469 189 M N 5.891 125.488 119.600 -0.003 0.000 2.217 189 M HA 0.228 4.708 4.480 -0.000 0.000 0.354 189 M C -2.000 174.279 176.300 -0.036 0.000 1.225 189 M CA -2.461 52.836 55.300 -0.005 0.000 1.137 189 M CB 0.346 32.945 32.600 -0.002 0.000 1.576 189 M HN 0.480 nan 8.290 nan 0.000 0.461 190 P HA 0.243 nan 4.420 nan 0.000 0.274 190 P C 0.137 177.475 177.300 0.063 0.000 1.231 190 P CA -0.256 62.806 63.100 -0.064 0.000 0.790 190 P CB 0.558 32.152 31.700 -0.177 0.000 0.951 191 G N 1.363 110.248 108.800 0.143 0.000 2.651 191 G HA2 0.203 4.163 3.960 -0.000 0.000 0.260 191 G HA3 0.203 4.163 3.960 -0.000 0.000 0.260 191 G C -0.759 174.365 174.900 0.374 0.000 1.216 191 G CA -0.709 44.532 45.100 0.236 0.000 0.913 191 G HN 0.469 nan 8.290 nan 0.000 0.535 192 F N 2.615 122.674 119.950 0.182 0.000 2.612 192 F HA 0.225 4.752 4.527 0.000 0.000 0.389 192 F C 1.089 176.999 175.800 0.183 0.000 1.055 192 F CA 0.759 58.825 58.000 0.109 0.000 1.232 192 F CB 0.256 39.246 39.000 -0.016 0.000 1.044 192 F HN 0.701 nan 8.300 nan 0.000 0.560 193 H N 3.690 122.547 119.070 -0.356 0.000 2.905 193 H HA 0.395 4.951 4.556 -0.000 0.000 0.280 193 H C -1.914 173.030 175.328 -0.640 0.000 1.445 193 H CA -1.255 54.657 56.048 -0.228 0.000 1.165 193 H CB 0.581 30.302 29.762 -0.069 0.000 1.857 193 H HN 0.446 nan 8.280 nan 0.000 0.567 194 F N 0.236 120.180 119.950 -0.010 0.000 2.480 194 F HA 0.427 4.954 4.527 -0.000 0.000 0.329 194 F C 0.121 175.900 175.800 -0.036 0.000 1.091 194 F CA -0.614 57.339 58.000 -0.078 0.000 0.972 194 F CB 2.072 41.084 39.000 0.021 0.000 1.150 194 F HN 0.370 nan 8.300 nan 0.000 0.467 195 E N 2.091 122.326 120.200 0.060 0.000 2.182 195 E HA 0.224 4.574 4.350 -0.000 0.000 0.258 195 E C -1.525 175.001 176.600 -0.123 0.000 0.879 195 E CA -0.880 55.474 56.400 -0.076 0.000 0.754 195 E CB 1.522 31.162 29.700 -0.100 0.000 1.162 195 E HN 0.428 nan 8.360 nan 0.000 0.419 196 D N 2.215 122.499 120.400 -0.194 0.000 2.256 196 D HA 0.228 4.868 4.640 -0.000 0.000 0.250 196 D C -0.364 175.727 176.300 -0.348 0.000 1.093 196 D CA 0.149 54.066 54.000 -0.138 0.000 0.882 196 D CB 0.776 41.522 40.800 -0.090 0.000 1.185 196 D HN 0.395 nan 8.370 nan 0.000 0.437 197 H N 1.355 120.375 119.070 -0.083 0.000 2.744 197 H HA 0.359 4.915 4.556 0.000 0.000 0.339 197 H C -0.470 174.815 175.328 -0.071 0.000 1.004 197 H CA -0.776 55.208 56.048 -0.107 0.000 1.257 197 H CB 2.063 31.733 29.762 -0.153 0.000 1.552 197 H HN 0.100 nan 8.280 nan 0.000 0.522 198 R N 3.706 124.232 120.500 0.042 0.000 2.246 198 R HA 0.395 4.735 4.340 -0.000 0.000 0.332 198 R C -1.345 174.999 176.300 0.074 0.000 0.974 198 R CA -0.333 55.811 56.100 0.073 0.000 0.837 198 R CB -0.138 30.216 30.300 0.091 0.000 1.145 198 R HN 0.549 nan 8.270 nan 0.000 0.467 199 I N 3.762 124.397 120.570 0.109 0.000 2.378 199 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 199 I C -0.275 175.974 176.117 0.219 0.000 0.992 199 I CA -0.510 60.865 61.300 0.125 0.000 1.154 199 I CB 1.881 39.923 38.000 0.070 0.000 1.315 199 I HN 0.537 nan 8.210 nan 0.000 0.448 200 E N 7.096 127.441 120.200 0.242 0.000 2.241 200 E HA 0.438 4.788 4.350 -0.000 0.000 0.263 200 E C -0.979 175.741 176.600 0.201 0.000 0.882 200 E CA -0.582 55.954 56.400 0.225 0.000 0.769 200 E CB 2.736 32.569 29.700 0.222 0.000 1.185 200 E HN 0.484 nan 8.360 nan 0.000 0.415 201 I N 4.343 125.014 120.570 0.168 0.000 2.269 201 I HA 0.059 4.229 4.170 -0.000 0.000 0.293 201 I C 1.360 177.550 176.117 0.122 0.000 1.106 201 I CA -0.111 61.283 61.300 0.156 0.000 1.248 201 I CB 0.312 38.405 38.000 0.156 0.000 1.444 201 I HN 0.565 nan 8.210 nan 0.000 0.497 202 M N 2.984 122.652 119.600 0.113 0.000 2.349 202 M HA 0.105 4.585 4.480 -0.000 0.000 0.266 202 M C 0.674 177.003 176.300 0.049 0.000 1.076 202 M CA 1.301 56.641 55.300 0.067 0.000 1.126 202 M CB -0.283 32.348 32.600 0.053 0.000 1.392 202 M HN 0.486 nan 8.290 nan 0.000 0.440 203 E N 0.266 120.505 120.200 0.065 0.000 2.335 203 E HA 0.168 4.518 4.350 -0.000 0.000 0.280 203 E C -1.518 175.112 176.600 0.050 0.000 0.918 203 E CA -0.092 56.332 56.400 0.040 0.000 0.765 203 E CB 2.377 32.089 29.700 0.020 0.000 1.218 203 E HN 0.106 nan 8.360 nan 0.000 0.425 204 E N 3.840 124.050 120.200 0.016 0.000 2.028 204 E HA 0.201 4.551 4.350 -0.000 0.000 0.266 204 E C 0.624 177.156 176.600 -0.114 0.000 0.962 204 E CA -0.211 56.154 56.400 -0.059 0.000 0.784 204 E CB 0.722 30.404 29.700 -0.029 0.000 1.114 204 E HN 0.289 nan 8.360 nan 0.000 0.414 205 V N 3.565 123.396 119.914 -0.137 0.000 2.295 205 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 205 V C 0.509 176.528 176.094 -0.126 0.000 1.049 205 V CA 1.503 63.740 62.300 -0.105 0.000 1.024 205 V CB -0.360 31.414 31.823 -0.081 0.000 0.648 205 V HN 0.626 nan 8.190 nan 0.000 0.447 206 E N -2.242 117.838 120.200 -0.199 0.000 2.366 206 E HA 0.461 4.811 4.350 -0.000 0.000 0.278 206 E C -0.170 176.293 176.600 -0.228 0.000 0.923 206 E CA -0.863 55.437 56.400 -0.168 0.000 0.761 206 E CB 2.366 31.991 29.700 -0.125 0.000 1.231 206 E HN 0.027 nan 8.360 nan 0.000 0.443 207 K N 0.625 120.941 120.400 -0.140 0.000 1.895 207 K HA -0.367 3.953 4.320 -0.000 0.000 0.109 207 K C 1.176 177.689 176.600 -0.145 0.000 1.156 207 K CA 2.793 59.015 56.287 -0.108 0.000 0.435 207 K CB -1.357 31.104 32.500 -0.066 0.000 0.569 207 K HN 0.980 nan 8.250 nan 0.000 0.960 208 G N -1.919 106.818 108.800 -0.105 0.000 2.317 208 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.227 208 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.227 208 G C 0.906 175.825 174.900 0.031 0.000 1.042 208 G CA 1.017 46.130 45.100 0.022 0.000 0.623 208 G HN 0.355 nan 8.290 nan 0.000 0.509 209 K N -1.625 118.651 120.400 -0.207 0.000 2.585 209 K HA 0.416 4.736 4.320 -0.000 0.000 0.210 209 K C -0.064 176.445 176.600 -0.151 0.000 1.504 209 K CA 0.593 56.826 56.287 -0.089 0.000 1.029 209 K CB 1.594 34.056 32.500 -0.064 0.000 1.332 209 K HN 0.405 nan 8.250 nan 0.000 0.569 210 C N 1.270 120.292 119.300 -0.463 0.000 2.551 210 C HA 0.631 5.091 4.460 -0.000 0.000 0.332 210 C C -1.771 172.926 174.990 -0.489 0.000 1.139 210 C CA -0.593 58.250 59.018 -0.291 0.000 1.328 210 C CB -0.083 27.570 27.740 -0.145 0.000 1.903 210 C HN 0.325 nan 8.230 nan 0.000 0.459 211 Y N 2.991 123.308 120.300 0.028 0.000 2.524 211 Y HA 0.600 5.150 4.550 -0.000 0.000 0.347 211 Y C 0.010 175.935 175.900 0.041 0.000 1.005 211 Y CA -0.835 57.286 58.100 0.035 0.000 1.025 211 Y CB 1.513 40.001 38.460 0.045 0.000 1.275 211 Y HN 0.433 nan 8.280 nan 0.000 0.460 212 K N 2.193 122.705 120.400 0.187 0.000 2.323 212 K HA 0.417 4.737 4.320 -0.000 0.000 0.259 212 K C -1.248 175.443 176.600 0.152 0.000 0.947 212 K CA -0.840 55.529 56.287 0.136 0.000 0.819 212 K CB 2.279 34.832 32.500 0.087 0.000 1.109 212 K HN 0.673 nan 8.250 nan 0.000 0.429 213 Q N 3.152 123.038 119.800 0.143 0.000 2.337 213 Q HA 0.253 4.593 4.340 -0.000 0.000 0.270 213 Q C -1.856 174.240 176.000 0.159 0.000 1.043 213 Q CA -0.842 55.051 55.803 0.151 0.000 0.794 213 Q CB 1.500 30.314 28.738 0.127 0.000 1.281 213 Q HN 0.615 nan 8.270 nan 0.000 0.446 214 Y N 2.102 122.427 120.300 0.042 0.000 2.420 214 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 214 Y C -1.182 174.733 175.900 0.025 0.000 1.094 214 Y CA -0.476 57.635 58.100 0.018 0.000 1.126 214 Y CB 1.726 40.197 38.460 0.018 0.000 1.217 214 Y HN 0.728 nan 8.280 nan 0.000 0.462 215 E N 3.647 123.424 120.200 -0.705 0.000 2.308 215 E HA 0.735 5.085 4.350 -0.000 0.000 0.275 215 E C -1.967 174.127 176.600 -0.844 0.000 0.890 215 E CA -1.048 55.008 56.400 -0.573 0.000 0.754 215 E CB 1.638 31.201 29.700 -0.229 0.000 1.207 215 E HN 0.843 nan 8.360 nan 0.000 0.426 216 A N 2.393 124.908 122.820 -0.510 0.000 2.342 216 A HA 0.884 5.204 4.320 -0.000 0.000 0.323 216 A C -1.138 176.336 177.584 -0.183 0.000 1.125 216 A CA -0.137 51.733 52.037 -0.278 0.000 0.785 216 A CB 1.579 20.538 19.000 -0.068 0.000 1.221 216 A HN 0.590 nan 8.150 nan 0.000 0.463 217 A N 1.511 124.212 122.820 -0.199 0.000 2.449 217 A HA 0.740 5.060 4.320 -0.000 0.000 0.302 217 A C -1.257 176.147 177.584 -0.301 0.000 1.048 217 A CA -0.465 51.382 52.037 -0.317 0.000 0.708 217 A CB 1.586 20.350 19.000 -0.393 0.000 1.274 217 A HN 1.321 nan 8.150 nan 0.000 0.410 218 V N 1.116 120.827 119.914 -0.339 0.000 2.686 218 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 218 V C 0.538 176.432 176.094 -0.334 0.000 1.065 218 V CA -0.192 61.932 62.300 -0.293 0.000 0.894 218 V CB 2.130 33.855 31.823 -0.163 0.000 1.004 218 V HN 1.308 nan 8.190 nan 0.000 0.424 219 G N 4.249 112.773 108.800 -0.459 0.000 2.335 219 G HA2 0.766 4.726 3.960 -0.000 0.000 0.314 219 G HA3 0.766 4.726 3.960 -0.000 0.000 0.314 219 G C -0.497 174.333 174.900 -0.117 0.000 1.129 219 G CA -0.519 44.399 45.100 -0.304 0.000 0.912 219 G HN 0.892 nan 8.290 nan 0.000 0.443 220 R N 1.020 121.520 120.500 -0.001 0.000 2.747 220 R HA 0.521 4.861 4.340 -0.000 0.000 0.272 220 R C -1.420 174.912 176.300 0.054 0.000 1.032 220 R CA -1.091 54.977 56.100 -0.054 0.000 0.896 220 R CB 1.068 31.379 30.300 0.018 0.000 1.253 220 R HN 0.427 nan 8.270 nan 0.000 0.461 221 Y N -0.620 119.846 120.300 0.277 0.000 2.496 221 Y HA 0.383 4.933 4.550 0.000 0.000 0.325 221 Y C 0.523 176.582 175.900 0.265 0.000 1.271 221 Y CA -1.058 57.267 58.100 0.374 0.000 1.368 221 Y CB 1.226 39.838 38.460 0.254 0.000 1.415 221 Y HN 0.549 nan 8.280 nan 0.000 0.527 222 C N 3.616 123.181 119.300 0.441 0.000 2.423 222 C HA 0.033 4.493 4.460 -0.000 0.000 0.378 222 C C 1.330 176.382 174.990 0.103 0.000 1.068 222 C CA -0.541 58.524 59.018 0.078 0.000 1.371 222 C CB -2.328 25.419 27.740 0.012 0.000 1.856 222 C HN 0.917 nan 8.230 nan 0.000 0.523 223 D N 3.305 123.754 120.400 0.081 0.000 2.289 223 D HA -0.078 4.562 4.640 -0.000 0.000 0.207 223 D C 1.819 178.137 176.300 0.030 0.000 0.966 223 D CA 1.044 55.088 54.000 0.072 0.000 0.868 223 D CB -0.030 40.813 40.800 0.072 0.000 0.943 223 D HN 0.630 nan 8.370 nan 0.000 0.514 224 A N 1.008 123.827 122.820 -0.001 0.000 1.968 224 A HA 0.295 4.615 4.320 -0.000 0.000 0.217 224 A C 1.714 179.295 177.584 -0.006 0.000 1.169 224 A CA 1.164 53.194 52.037 -0.011 0.000 0.638 224 A CB -0.130 18.850 19.000 -0.032 0.000 0.812 224 A HN 0.367 nan 8.150 nan 0.000 0.446 225 A N 1.058 123.875 122.820 -0.004 0.000 2.842 225 A HA 0.594 4.914 4.320 -0.000 0.000 0.339 225 A C -2.588 175.008 177.584 0.021 0.000 1.177 225 A CA -1.364 50.675 52.037 0.003 0.000 0.797 225 A CB 0.203 19.199 19.000 -0.007 0.000 1.094 225 A HN 0.278 nan 8.150 nan 0.000 0.474 226 P HA 0.230 nan 4.420 nan 0.000 0.276 226 P C 0.339 177.655 177.300 0.026 0.000 1.244 226 P CA -0.054 63.064 63.100 0.030 0.000 0.801 226 P CB 1.195 32.909 31.700 0.023 0.000 1.006 227 S N 0.462 116.179 115.700 0.029 0.000 2.579 227 S HA 0.065 4.535 4.470 -0.000 0.000 0.275 227 S C 0.998 175.591 174.600 -0.012 0.000 1.345 227 S CA -0.316 57.898 58.200 0.024 0.000 1.031 227 S CB -0.001 63.218 63.200 0.031 0.000 0.892 227 S HN 0.318 nan 8.310 nan 0.000 0.529 228 K N 2.965 123.354 120.400 -0.019 0.000 2.374 228 K HA 0.237 4.557 4.320 -0.000 0.000 0.196 228 K C 0.478 177.032 176.600 -0.078 0.000 1.023 228 K CA 0.259 56.524 56.287 -0.037 0.000 1.103 228 K CB 0.052 32.539 32.500 -0.022 0.000 0.848 228 K HN 0.554 nan 8.250 nan 0.000 0.528 229 L N -0.675 120.462 121.223 -0.143 0.000 3.016 229 L HA 0.242 4.582 4.340 -0.000 0.000 0.267 229 L C 0.833 177.472 176.870 -0.384 0.000 1.182 229 L CA -0.047 54.635 54.840 -0.263 0.000 0.997 229 L CB 0.925 42.780 42.059 -0.339 0.000 1.354 229 L HN 0.297 nan 8.230 nan 0.000 0.569 230 G N -0.319 108.325 108.800 -0.259 0.000 2.176 230 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 230 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 230 G C 0.113 174.898 174.900 -0.192 0.000 0.979 230 G CA -0.031 44.949 45.100 -0.202 0.000 0.641 230 G HN 0.513 nan 8.290 nan 0.000 0.530 231 H N 0.662 119.697 119.070 -0.058 0.000 2.690 231 H HA 0.380 4.936 4.556 0.000 0.000 0.365 231 H C 1.276 176.528 175.328 -0.126 0.000 1.142 231 H CA 0.169 56.166 56.048 -0.085 0.000 1.417 231 H CB 0.392 30.112 29.762 -0.070 0.000 1.446 231 H HN 0.476 nan 8.280 nan 0.000 0.599 232 N N 0.000 118.649 118.700 -0.085 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 232 N CA 0.000 52.835 53.050 -0.359 0.000 0.885 232 N CB 0.000 37.953 38.487 -0.890 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667