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 1l37_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFENSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.806 176.300 -0.823 0.000 1.140 1 M CA 0.000 54.786 55.300 -0.857 0.000 0.988 1 M CB 0.000 31.654 32.600 -1.577 0.000 1.302 2 N N 2.142 120.483 118.700 -0.598 0.000 2.774 2 N HA 0.493 5.232 4.740 -0.001 0.000 0.264 2 N C -0.047 175.332 175.510 -0.219 0.000 1.415 2 N CA -0.858 52.034 53.050 -0.263 0.000 0.815 2 N CB 0.505 38.961 38.487 -0.052 0.000 1.514 2 N HN 0.638 nan 8.380 nan 0.000 0.523 3 I N -0.310 120.212 120.570 -0.079 0.000 2.248 3 I HA -0.080 4.089 4.170 -0.001 0.000 0.248 3 I C 1.144 177.092 176.117 -0.282 0.000 1.107 3 I CA 1.454 62.640 61.300 -0.190 0.000 1.373 3 I CB -0.536 37.299 38.000 -0.275 0.000 1.055 3 I HN 0.610 nan 8.210 nan 0.000 0.418 4 F N 0.817 120.666 119.950 -0.167 0.000 2.113 4 F HA -0.159 4.368 4.527 -0.001 0.000 0.297 4 F C 2.508 178.325 175.800 0.028 0.000 1.103 4 F CA 1.783 59.709 58.000 -0.123 0.000 1.248 4 F CB -0.726 38.165 39.000 -0.181 0.000 0.999 4 F HN 0.100 nan 8.300 nan 0.000 0.475 5 E N -0.186 120.070 120.200 0.094 0.000 2.106 5 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 5 E C 2.196 178.744 176.600 -0.087 0.000 0.984 5 E CA 1.110 57.506 56.400 -0.007 0.000 0.806 5 E CB -0.250 29.371 29.700 -0.133 0.000 0.750 5 E HN 0.413 nan 8.360 nan 0.000 0.458 6 M N 0.614 120.080 119.600 -0.224 0.000 2.086 6 M HA -0.178 4.302 4.480 -0.001 0.000 0.261 6 M C 2.015 178.241 176.300 -0.123 0.000 1.067 6 M CA 1.506 56.598 55.300 -0.347 0.000 1.116 6 M CB 0.043 32.401 32.600 -0.403 0.000 1.348 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.349 120.830 121.223 -0.073 0.000 2.141 7 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 7 L C 2.577 179.436 176.870 -0.019 0.000 1.094 7 L CA 0.945 55.752 54.840 -0.056 0.000 0.763 7 L CB -0.576 41.370 42.059 -0.188 0.000 0.908 7 L HN 0.321 nan 8.230 nan 0.000 0.437 8 R N 0.818 121.348 120.500 0.050 0.000 2.115 8 R HA -0.111 4.228 4.340 -0.001 0.000 0.230 8 R C 1.970 178.267 176.300 -0.005 0.000 1.111 8 R CA 1.455 57.533 56.100 -0.037 0.000 0.976 8 R CB -0.422 29.909 30.300 0.052 0.000 0.870 8 R HN 0.278 nan 8.270 nan 0.000 0.445 9 I N 0.363 120.963 120.570 0.051 0.000 2.233 9 I HA -0.209 3.960 4.170 -0.001 0.000 0.243 9 I C 1.397 177.577 176.117 0.106 0.000 1.093 9 I CA 1.435 62.794 61.300 0.098 0.000 1.380 9 I CB -0.261 37.859 38.000 0.200 0.000 1.067 9 I HN 0.170 nan 8.210 nan 0.000 0.413 10 D N 0.431 120.917 120.400 0.144 0.000 2.178 10 D HA -0.133 4.506 4.640 -0.001 0.000 0.202 10 D C 2.040 178.398 176.300 0.097 0.000 0.974 10 D CA 1.097 55.181 54.000 0.140 0.000 0.841 10 D CB -0.022 40.894 40.800 0.194 0.000 0.953 10 D HN 0.346 nan 8.370 nan 0.000 0.478 11 E N -0.228 120.009 120.200 0.061 0.000 2.340 11 E HA 0.242 4.591 4.350 -0.001 0.000 0.198 11 E C 1.313 177.923 176.600 0.017 0.000 0.961 11 E CA 0.472 56.918 56.400 0.077 0.000 0.905 11 E CB 0.898 30.648 29.700 0.083 0.000 0.884 11 E HN 0.179 nan 8.360 nan 0.000 0.491 12 G N 1.633 110.413 108.800 -0.034 0.000 2.782 12 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.228 12 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.228 12 G C -1.001 173.843 174.900 -0.094 0.000 1.372 12 G CA -0.161 44.898 45.100 -0.069 0.000 0.862 12 G HN 0.169 nan 8.290 nan 0.000 0.547 13 L N -0.171 120.994 121.223 -0.098 0.000 2.409 13 L HA 0.900 5.240 4.340 -0.001 0.000 0.272 13 L C -0.106 176.715 176.870 -0.083 0.000 0.980 13 L CA -0.748 54.045 54.840 -0.078 0.000 0.826 13 L CB 1.742 43.763 42.059 -0.063 0.000 1.268 13 L HN 0.804 nan 8.230 nan 0.000 0.407 14 R N 5.503 125.977 120.500 -0.044 0.000 2.532 14 R HA 0.477 4.816 4.340 -0.001 0.000 0.297 14 R C -0.164 176.179 176.300 0.072 0.000 0.984 14 R CA -0.682 55.391 56.100 -0.046 0.000 0.884 14 R CB 1.900 32.050 30.300 -0.250 0.000 1.182 14 R HN 0.748 nan 8.270 nan 0.000 0.442 15 L N 1.336 122.590 121.223 0.051 0.000 2.607 15 L HA 0.211 4.551 4.340 -0.001 0.000 0.228 15 L C 0.415 177.334 176.870 0.082 0.000 1.123 15 L CA 0.330 55.208 54.840 0.064 0.000 0.890 15 L CB -0.099 41.980 42.059 0.035 0.000 1.103 15 L HN 0.321 nan 8.230 nan 0.000 0.468 16 K N 0.695 121.164 120.400 0.114 0.000 2.318 16 K HA 0.456 4.775 4.320 -0.001 0.000 0.249 16 K C -0.300 176.417 176.600 0.195 0.000 0.942 16 K CA -0.600 55.758 56.287 0.117 0.000 0.808 16 K CB 1.577 34.130 32.500 0.088 0.000 1.189 16 K HN -0.133 nan 8.250 nan 0.000 0.428 17 I N 4.967 125.621 120.570 0.139 0.000 2.919 17 I HA -0.066 4.104 4.170 -0.001 0.000 0.303 17 I C -0.165 176.101 176.117 0.248 0.000 1.221 17 I CA 0.741 62.125 61.300 0.140 0.000 1.444 17 I CB -0.099 37.922 38.000 0.036 0.000 1.331 17 I HN 0.651 nan 8.210 nan 0.000 0.572 18 Y N 4.439 124.840 120.300 0.169 0.000 2.677 18 Y HA 0.644 5.193 4.550 -0.001 0.000 0.334 18 Y C -1.249 174.757 175.900 0.177 0.000 1.154 18 Y CA -1.544 56.649 58.100 0.154 0.000 1.070 18 Y CB 1.021 39.535 38.460 0.090 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.475 19 K N 2.400 122.886 120.400 0.143 0.000 2.185 19 K HA 0.208 4.527 4.320 -0.001 0.000 0.269 19 K C -0.902 175.736 176.600 0.064 0.000 0.987 19 K CA -0.847 55.410 56.287 -0.050 0.000 0.865 19 K CB 1.230 33.666 32.500 -0.107 0.000 1.090 19 K HN 0.844 nan 8.250 nan 0.000 0.450 20 D N 0.840 121.209 120.400 -0.052 0.000 2.376 20 D HA -0.076 4.563 4.640 -0.001 0.000 0.268 20 D C 1.168 177.490 176.300 0.037 0.000 1.252 20 D CA -0.091 53.960 54.000 0.084 0.000 1.041 20 D CB -0.013 40.825 40.800 0.063 0.000 1.109 20 D HN 0.553 nan 8.370 nan 0.000 0.552 21 T N -3.084 111.498 114.554 0.048 0.000 2.915 21 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 21 T C 1.149 175.798 174.700 -0.084 0.000 1.071 21 T CA 0.826 62.926 62.100 0.000 0.000 1.132 21 T CB -0.240 68.643 68.868 0.025 0.000 0.878 21 T HN 0.379 nan 8.240 nan 0.000 0.479 22 E N 1.040 121.142 120.200 -0.163 0.000 2.489 22 E HA 0.221 4.570 4.350 -0.001 0.000 0.193 22 E C 1.606 177.845 176.600 -0.602 0.000 1.057 22 E CA 0.580 56.759 56.400 -0.368 0.000 0.866 22 E CB 0.037 29.456 29.700 -0.469 0.000 0.916 22 E HN 0.770 nan 8.360 nan 0.000 0.500 23 G N 1.004 109.549 108.800 -0.425 0.000 2.141 23 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.231 23 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.231 23 G C -0.098 174.548 174.900 -0.424 0.000 0.984 23 G CA -0.019 44.847 45.100 -0.390 0.000 0.660 23 G HN 0.277 nan 8.290 nan 0.000 0.525 24 Y N -0.785 119.392 120.300 -0.206 0.000 2.376 24 Y HA 0.584 5.133 4.550 -0.001 0.000 0.325 24 Y C 0.949 176.683 175.900 -0.277 0.000 1.199 24 Y CA -1.428 56.520 58.100 -0.253 0.000 1.206 24 Y CB 0.871 39.253 38.460 -0.130 0.000 1.229 24 Y HN 0.139 nan 8.280 nan 0.000 0.480 25 Y N 1.711 122.056 120.300 0.075 0.000 2.569 25 Y HA 0.135 4.684 4.550 -0.001 0.000 0.332 25 Y C 0.321 176.131 175.900 -0.149 0.000 1.120 25 Y CA 0.228 58.291 58.100 -0.062 0.000 1.416 25 Y CB 0.345 38.791 38.460 -0.022 0.000 1.210 25 Y HN 0.534 nan 8.280 nan 0.000 0.528 26 T N 4.860 119.308 114.554 -0.176 0.000 2.883 26 T HA 0.667 5.016 4.350 -0.001 0.000 0.296 26 T C -1.197 173.319 174.700 -0.308 0.000 1.117 26 T CA -0.737 61.168 62.100 -0.325 0.000 1.006 26 T CB 2.226 70.746 68.868 -0.580 0.000 1.191 26 T HN 0.519 nan 8.240 nan 0.000 0.508 27 I N -0.474 120.098 120.570 0.003 0.000 3.102 27 I HA 0.592 4.761 4.170 -0.001 0.000 0.310 27 I C 0.635 176.927 176.117 0.291 0.000 1.246 27 I CA 0.280 61.702 61.300 0.202 0.000 0.979 27 I CB 1.642 39.730 38.000 0.146 0.000 1.267 27 I HN 0.918 nan 8.210 nan 0.000 0.451 28 G N 4.200 113.154 108.800 0.258 0.000 2.556 28 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.283 28 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.283 28 G C -0.119 174.866 174.900 0.142 0.000 1.177 28 G CA 0.390 45.588 45.100 0.163 0.000 0.978 28 G HN 0.730 nan 8.290 nan 0.000 0.554 29 I N 2.632 123.237 120.570 0.058 0.000 2.318 29 I HA 0.486 4.655 4.170 -0.001 0.000 0.285 29 I C 1.379 177.594 176.117 0.163 0.000 1.127 29 I CA 0.836 62.081 61.300 -0.091 0.000 1.243 29 I CB 0.325 37.908 38.000 -0.695 0.000 1.498 29 I HN 1.785 nan 8.210 nan 0.000 0.535 30 G N 2.781 111.752 108.800 0.285 0.000 2.198 30 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 30 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 30 G C 0.183 175.215 174.900 0.220 0.000 1.025 30 G CA 0.053 45.357 45.100 0.340 0.000 0.769 30 G HN 0.749 nan 8.290 nan 0.000 0.507 31 H N -0.304 118.844 119.070 0.131 0.000 3.004 31 H HA 0.512 5.067 4.556 -0.001 0.000 0.267 31 H C 0.764 176.085 175.328 -0.011 0.000 1.165 31 H CA -0.800 55.275 56.048 0.045 0.000 1.450 31 H CB 0.285 30.096 29.762 0.082 0.000 1.488 31 H HN 0.383 nan 8.280 nan 0.000 0.478 32 L N 5.416 126.409 121.223 -0.384 0.000 2.499 32 L HA 0.026 4.365 4.340 -0.001 0.000 0.273 32 L C -0.099 176.599 176.870 -0.287 0.000 1.195 32 L CA 0.535 55.213 54.840 -0.269 0.000 0.882 32 L CB 0.291 42.204 42.059 -0.243 0.000 1.133 32 L HN 0.859 nan 8.230 nan 0.000 0.483 33 L N 2.952 124.121 121.223 -0.090 0.000 2.200 33 L HA 0.244 4.583 4.340 -0.001 0.000 0.200 33 L C 0.818 177.664 176.870 -0.039 0.000 1.072 33 L CA 0.758 55.590 54.840 -0.013 0.000 0.787 33 L CB -0.026 42.068 42.059 0.060 0.000 0.957 33 L HN 0.797 nan 8.230 nan 0.000 0.459 34 T N -1.812 112.723 114.554 -0.031 0.000 2.886 34 T HA 0.215 4.564 4.350 -0.001 0.000 0.330 34 T C -0.336 174.278 174.700 -0.143 0.000 1.488 34 T CA -0.645 61.418 62.100 -0.061 0.000 1.054 34 T CB 1.604 70.481 68.868 0.015 0.000 1.348 34 T HN -0.016 nan 8.240 nan 0.000 0.489 35 K N 1.199 121.428 120.400 -0.285 0.000 2.404 35 K HA 0.175 4.494 4.320 -0.001 0.000 0.194 35 K C 0.941 177.477 176.600 -0.107 0.000 1.023 35 K CA -0.061 55.900 56.287 -0.543 0.000 1.094 35 K CB 0.322 32.385 32.500 -0.729 0.000 0.841 35 K HN 0.512 nan 8.250 nan 0.000 0.523 36 S N 1.841 117.544 115.700 0.004 0.000 2.562 36 S HA 0.100 4.569 4.470 -0.001 0.000 0.281 36 S C -1.805 172.919 174.600 0.207 0.000 1.333 36 S CA -1.273 56.980 58.200 0.088 0.000 1.052 36 S CB 0.809 64.046 63.200 0.061 0.000 0.884 36 S HN -0.086 nan 8.310 nan 0.000 0.506 37 P HA 0.080 nan 4.420 nan 0.000 0.233 37 P C 0.159 177.653 177.300 0.323 0.000 1.167 37 P CA 0.323 63.547 63.100 0.206 0.000 0.770 37 P CB -0.005 31.765 31.700 0.116 0.000 0.837 38 S N 0.326 116.160 115.700 0.223 0.000 2.474 38 S HA 0.160 4.629 4.470 -0.001 0.000 0.276 38 S C 1.030 175.614 174.600 -0.026 0.000 1.227 38 S CA -0.674 57.598 58.200 0.121 0.000 1.050 38 S CB 0.027 63.255 63.200 0.048 0.000 0.939 38 S HN -0.108 nan 8.310 nan 0.000 0.490 39 L N 5.945 127.071 121.223 -0.161 0.000 2.275 39 L HA 0.065 4.404 4.340 -0.001 0.000 0.215 39 L C 1.751 178.441 176.870 -0.300 0.000 1.119 39 L CA 1.659 56.181 54.840 -0.530 0.000 0.790 39 L CB -0.544 41.325 42.059 -0.316 0.000 0.919 39 L HN 0.650 nan 8.230 nan 0.000 0.443 40 N N 0.040 118.652 118.700 -0.146 0.000 2.207 40 N HA -0.029 4.711 4.740 -0.001 0.000 0.182 40 N C 1.849 177.307 175.510 -0.086 0.000 1.020 40 N CA 1.313 54.306 53.050 -0.095 0.000 0.858 40 N CB -0.214 38.244 38.487 -0.048 0.000 0.991 40 N HN 0.484 nan 8.380 nan 0.000 0.427 41 A N 1.118 123.897 122.820 -0.067 0.000 1.933 41 A HA -0.013 4.307 4.320 -0.001 0.000 0.218 41 A C 2.335 179.881 177.584 -0.064 0.000 1.175 41 A CA 1.873 53.885 52.037 -0.042 0.000 0.628 41 A CB -0.629 18.368 19.000 -0.005 0.000 0.814 41 A HN 0.318 nan 8.150 nan 0.000 0.444 42 A N -0.240 122.497 122.820 -0.140 0.000 1.898 42 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 42 A C 2.076 179.585 177.584 -0.125 0.000 1.181 42 A CA 1.799 53.738 52.037 -0.164 0.000 0.620 42 A CB -0.370 18.374 19.000 -0.426 0.000 0.819 42 A HN 0.504 nan 8.150 nan 0.000 0.442 43 K N -0.299 120.015 120.400 -0.143 0.000 2.211 43 K HA -0.053 4.266 4.320 -0.001 0.000 0.203 43 K C 2.319 178.889 176.600 -0.049 0.000 1.050 43 K CA 1.126 57.360 56.287 -0.088 0.000 0.945 43 K CB -0.101 32.348 32.500 -0.085 0.000 0.732 43 K HN 0.453 nan 8.250 nan 0.000 0.451 44 S N 0.704 116.376 115.700 -0.046 0.000 2.371 44 S HA -0.108 4.361 4.470 -0.001 0.000 0.224 44 S C 1.778 176.369 174.600 -0.014 0.000 1.029 44 S CA 0.947 59.132 58.200 -0.026 0.000 0.978 44 S CB -0.028 63.157 63.200 -0.025 0.000 0.833 44 S HN 0.169 nan 8.310 nan 0.000 0.466 45 E N 1.058 121.251 120.200 -0.013 0.000 2.077 45 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 45 E C 2.086 178.698 176.600 0.019 0.000 0.989 45 E CA 0.903 57.307 56.400 0.007 0.000 0.800 45 E CB -0.665 29.042 29.700 0.012 0.000 0.746 45 E HN 0.487 nan 8.360 nan 0.000 0.452 46 L N 1.864 123.093 121.223 0.010 0.000 2.012 46 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 46 L C 1.556 178.427 176.870 0.002 0.000 1.073 46 L CA 1.978 56.827 54.840 0.014 0.000 0.748 46 L CB -0.509 41.552 42.059 0.004 0.000 0.891 46 L HN -0.076 nan 8.230 nan 0.000 0.431 47 D N -0.402 119.995 120.400 -0.005 0.000 2.144 47 D HA -0.220 4.419 4.640 -0.001 0.000 0.199 47 D C 2.125 178.423 176.300 -0.003 0.000 0.984 47 D CA 1.388 55.385 54.000 -0.006 0.000 0.834 47 D CB -0.092 40.703 40.800 -0.008 0.000 0.955 47 D HN 0.460 nan 8.370 nan 0.000 0.465 48 K N 0.669 121.069 120.400 0.000 0.000 2.097 48 K HA -0.054 4.265 4.320 -0.001 0.000 0.205 48 K C 1.922 178.525 176.600 0.005 0.000 1.050 48 K CA 1.238 57.527 56.287 0.003 0.000 0.938 48 K CB 0.017 32.521 32.500 0.006 0.000 0.718 48 K HN 0.016 nan 8.250 nan 0.000 0.442 49 A N 0.901 123.725 122.820 0.006 0.000 1.968 49 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 49 A C 1.895 179.463 177.584 -0.028 0.000 1.169 49 A CA 0.950 52.983 52.037 -0.007 0.000 0.638 49 A CB -0.189 18.805 19.000 -0.009 0.000 0.812 49 A HN 0.298 nan 8.150 nan 0.000 0.446 50 I N -1.674 118.883 120.570 -0.023 0.000 3.035 50 I HA 0.143 4.312 4.170 -0.001 0.000 0.271 50 I C 1.810 177.920 176.117 -0.011 0.000 1.190 50 I CA 1.313 62.600 61.300 -0.021 0.000 1.472 50 I CB -1.332 36.658 38.000 -0.017 0.000 1.116 50 I HN 0.504 nan 8.210 nan 0.000 0.443 51 G N 2.638 111.434 108.800 -0.007 0.000 2.132 51 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.228 51 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.228 51 G C 0.407 175.305 174.900 -0.004 0.000 1.000 51 G CA 0.469 45.567 45.100 -0.004 0.000 0.693 51 G HN 0.594 nan 8.290 nan 0.000 0.515 52 R N -1.742 118.755 120.500 -0.004 0.000 2.752 52 R HA 0.581 4.920 4.340 -0.001 0.000 0.271 52 R C -1.237 175.061 176.300 -0.004 0.000 1.026 52 R CA -0.972 55.126 56.100 -0.003 0.000 0.901 52 R CB 0.311 30.609 30.300 -0.003 0.000 1.243 52 R HN -0.012 nan 8.270 nan 0.000 0.463 53 N N 0.208 118.906 118.700 -0.004 0.000 2.402 53 N HA 0.203 4.942 4.740 -0.001 0.000 0.252 53 N C -0.225 175.283 175.510 -0.004 0.000 1.118 53 N CA -0.300 52.747 53.050 -0.005 0.000 0.945 53 N CB 0.760 39.244 38.487 -0.005 0.000 1.147 53 N HN 0.531 nan 8.380 nan 0.000 0.495 54 C N 1.422 120.719 119.300 -0.005 0.000 2.551 54 C HA 0.229 4.688 4.460 -0.001 0.000 0.277 54 C C 1.042 176.031 174.990 -0.002 0.000 1.349 54 C CA -0.314 58.703 59.018 -0.002 0.000 1.750 54 C CB -1.405 26.335 27.740 -0.000 0.000 2.058 54 C HN 0.950 nan 8.230 nan 0.000 0.518 55 N N 0.024 118.719 118.700 -0.007 0.000 2.738 55 N HA -0.121 4.618 4.740 -0.001 0.000 0.249 55 N C 0.702 176.208 175.510 -0.006 0.000 1.047 55 N CA 1.348 54.393 53.050 -0.009 0.000 0.707 55 N CB -1.304 37.180 38.487 -0.004 0.000 0.937 55 N HN 0.909 nan 8.380 nan 0.000 0.545 56 G N -2.499 106.295 108.800 -0.010 0.000 2.168 56 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.263 56 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.263 56 G C 0.006 174.918 174.900 0.020 0.000 0.977 56 G CA 0.597 45.695 45.100 -0.004 0.000 0.659 56 G HN 1.007 nan 8.290 nan 0.000 0.533 57 V N 1.334 121.259 119.914 0.018 0.000 2.841 57 V HA 0.812 4.931 4.120 -0.001 0.000 0.310 57 V C 0.305 176.413 176.094 0.023 0.000 1.090 57 V CA -0.378 61.939 62.300 0.028 0.000 0.930 57 V CB 2.120 33.956 31.823 0.022 0.000 1.014 57 V HN 0.811 nan 8.190 nan 0.000 0.425 58 I N 0.387 120.975 120.570 0.030 0.000 3.074 58 I HA 0.872 5.042 4.170 -0.001 0.000 0.310 58 I C 0.101 176.232 176.117 0.023 0.000 1.153 58 I CA -0.604 60.710 61.300 0.023 0.000 0.993 58 I CB 2.578 40.592 38.000 0.024 0.000 1.237 58 I HN 0.680 nan 8.210 nan 0.000 0.443 59 T N -0.688 113.877 114.554 0.018 0.000 2.847 59 T HA 0.310 4.659 4.350 -0.001 0.000 0.279 59 T C 0.806 175.519 174.700 0.021 0.000 0.984 59 T CA -0.403 61.707 62.100 0.016 0.000 0.988 59 T CB 1.712 70.587 68.868 0.012 0.000 1.040 59 T HN 0.904 nan 8.240 nan 0.000 0.528 60 K N 0.356 120.767 120.400 0.018 0.000 2.032 60 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 60 K C 1.667 178.284 176.600 0.029 0.000 1.048 60 K CA 2.199 58.498 56.287 0.021 0.000 0.927 60 K CB -0.498 32.011 32.500 0.015 0.000 0.712 60 K HN 0.715 nan 8.250 nan 0.000 0.441 61 D N 0.216 120.629 120.400 0.022 0.000 2.116 61 D HA -0.164 4.475 4.640 -0.001 0.000 0.193 61 D C 1.672 177.990 176.300 0.030 0.000 0.998 61 D CA 1.597 55.610 54.000 0.023 0.000 0.836 61 D CB 0.087 40.894 40.800 0.012 0.000 0.951 61 D HN 0.343 nan 8.370 nan 0.000 0.449 62 E N -0.027 120.188 120.200 0.024 0.000 2.106 62 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 62 E C 2.091 178.711 176.600 0.032 0.000 0.984 62 E CA 0.867 57.279 56.400 0.019 0.000 0.806 62 E CB -0.069 29.637 29.700 0.010 0.000 0.750 62 E HN 0.263 nan 8.360 nan 0.000 0.458 63 A N 1.257 124.105 122.820 0.047 0.000 1.898 63 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 63 A C 1.908 179.570 177.584 0.130 0.000 1.181 63 A CA 1.415 53.493 52.037 0.069 0.000 0.620 63 A CB -0.320 18.712 19.000 0.054 0.000 0.819 63 A HN 0.138 nan 8.150 nan 0.000 0.442 64 E N -0.624 119.656 120.200 0.133 0.000 2.152 64 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 64 E C 2.051 178.768 176.600 0.195 0.000 0.983 64 E CA 1.228 57.754 56.400 0.209 0.000 0.818 64 E CB -0.062 29.717 29.700 0.132 0.000 0.758 64 E HN 0.668 nan 8.360 nan 0.000 0.467 65 K N 0.981 121.448 120.400 0.112 0.000 2.057 65 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 65 K C 2.043 178.709 176.600 0.111 0.000 1.049 65 K CA 0.899 57.236 56.287 0.084 0.000 0.931 65 K CB -0.032 32.492 32.500 0.040 0.000 0.714 65 K HN 0.067 nan 8.250 nan 0.000 0.440 66 L N 0.251 121.530 121.223 0.093 0.000 2.042 66 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 66 L C 2.410 179.452 176.870 0.287 0.000 1.076 66 L CA 1.473 56.352 54.840 0.065 0.000 0.749 66 L CB -0.459 41.535 42.059 -0.108 0.000 0.893 66 L HN 0.286 nan 8.230 nan 0.000 0.432 67 F N 0.990 121.044 119.950 0.173 0.000 2.102 67 F HA -0.274 4.253 4.527 -0.001 0.000 0.298 67 F C 2.257 178.251 175.800 0.323 0.000 1.105 67 F CA 1.679 59.848 58.000 0.283 0.000 1.239 67 F CB -0.054 39.099 39.000 0.255 0.000 0.991 67 F HN 0.162 nan 8.300 nan 0.000 0.474 68 N N -0.056 118.817 118.700 0.289 0.000 2.069 68 N HA -0.265 4.474 4.740 -0.001 0.000 0.191 68 N C 1.637 177.248 175.510 0.167 0.000 1.031 68 N CA 1.719 54.886 53.050 0.195 0.000 0.852 68 N CB -0.224 38.318 38.487 0.092 0.000 1.018 68 N HN 0.455 nan 8.380 nan 0.000 0.423 69 Q N 0.396 120.291 119.800 0.159 0.000 2.084 69 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 69 Q C 1.093 177.185 176.000 0.153 0.000 0.978 69 Q CA 1.172 57.052 55.803 0.129 0.000 0.844 69 Q CB 0.041 28.841 28.738 0.104 0.000 0.898 69 Q HN 0.412 nan 8.270 nan 0.000 0.426 70 D N -0.108 120.439 120.400 0.245 0.000 2.144 70 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 70 D C 1.977 178.436 176.300 0.264 0.000 0.978 70 D CA 0.833 54.992 54.000 0.264 0.000 0.833 70 D CB -0.099 40.915 40.800 0.356 0.000 0.961 70 D HN 0.058 nan 8.370 nan 0.000 0.470 71 V N 1.029 121.065 119.914 0.204 0.000 2.307 71 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 71 V C 2.135 178.226 176.094 -0.004 0.000 1.045 71 V CA 1.779 64.072 62.300 -0.012 0.000 1.024 71 V CB -0.471 31.022 31.823 -0.550 0.000 0.651 71 V HN 0.076 nan 8.190 nan 0.000 0.449 72 D N 0.382 120.803 120.400 0.034 0.000 2.104 72 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 72 D C 2.116 178.428 176.300 0.020 0.000 0.994 72 D CA 1.724 55.743 54.000 0.033 0.000 0.830 72 D CB -0.181 40.653 40.800 0.056 0.000 0.959 72 D HN 0.368 nan 8.370 nan 0.000 0.452 73 A N 0.249 123.091 122.820 0.038 0.000 1.933 73 A HA 0.053 4.373 4.320 -0.001 0.000 0.218 73 A C 2.328 179.914 177.584 0.004 0.000 1.175 73 A CA 2.098 54.147 52.037 0.020 0.000 0.628 73 A CB -0.988 18.030 19.000 0.030 0.000 0.814 73 A HN 0.331 nan 8.150 nan 0.000 0.444 74 A N -0.459 122.379 122.820 0.029 0.000 1.877 74 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 74 A C 2.236 179.800 177.584 -0.033 0.000 1.186 74 A CA 1.802 53.854 52.037 0.025 0.000 0.620 74 A CB -1.043 18.026 19.000 0.114 0.000 0.822 74 A HN 0.382 nan 8.150 nan 0.000 0.443 75 V N 0.129 120.012 119.914 -0.052 0.000 2.255 75 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 75 V C 2.668 178.667 176.094 -0.157 0.000 1.051 75 V CA 2.409 64.633 62.300 -0.127 0.000 1.018 75 V CB -0.849 30.918 31.823 -0.092 0.000 0.641 75 V HN 0.529 nan 8.190 nan 0.000 0.445 76 R N -0.080 120.368 120.500 -0.087 0.000 2.096 76 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 76 R C 2.451 178.706 176.300 -0.074 0.000 1.127 76 R CA 1.412 57.469 56.100 -0.072 0.000 0.968 76 R CB -0.826 29.453 30.300 -0.036 0.000 0.861 76 R HN 0.624 nan 8.270 nan 0.000 0.440 77 G N 1.275 110.036 108.800 -0.065 0.000 2.433 77 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 77 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 77 G C 1.443 176.298 174.900 -0.076 0.000 1.186 77 G CA 0.623 45.689 45.100 -0.056 0.000 0.779 77 G HN 0.163 nan 8.290 nan 0.000 0.543 78 I N 0.552 121.051 120.570 -0.117 0.000 2.208 78 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 78 I C 2.568 178.589 176.117 -0.159 0.000 1.097 78 I CA 0.851 62.062 61.300 -0.148 0.000 1.363 78 I CB -0.146 37.686 38.000 -0.279 0.000 1.051 78 I HN 0.122 nan 8.210 nan 0.000 0.413 79 L N -0.241 120.865 121.223 -0.195 0.000 2.376 79 L HA -0.098 4.241 4.340 -0.001 0.000 0.219 79 L C 2.312 179.139 176.870 -0.072 0.000 1.133 79 L CA 0.887 55.641 54.840 -0.144 0.000 0.816 79 L CB -0.442 41.529 42.059 -0.146 0.000 0.933 79 L HN 0.156 nan 8.230 nan 0.000 0.449 80 R N -0.709 119.755 120.500 -0.061 0.000 2.312 80 R HA 0.090 4.429 4.340 -0.001 0.000 0.205 80 R C 0.567 176.852 176.300 -0.026 0.000 0.904 80 R CA -0.179 55.900 56.100 -0.036 0.000 1.052 80 R CB 0.183 30.464 30.300 -0.032 0.000 1.014 80 R HN 0.207 nan 8.270 nan 0.000 0.503 81 N N 0.515 119.197 118.700 -0.030 0.000 2.472 81 N HA 0.087 4.826 4.740 -0.001 0.000 0.277 81 N C 0.330 175.837 175.510 -0.005 0.000 1.081 81 N CA 0.108 53.148 53.050 -0.016 0.000 0.973 81 N CB 1.802 40.279 38.487 -0.017 0.000 1.105 81 N HN 0.027 nan 8.380 nan 0.000 0.470 82 A N 4.006 126.826 122.820 0.000 0.000 2.066 82 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 82 A C 1.882 179.473 177.584 0.012 0.000 1.157 82 A CA 1.217 53.257 52.037 0.006 0.000 0.670 82 A CB 0.038 19.041 19.000 0.005 0.000 0.804 82 A HN 0.718 nan 8.150 nan 0.000 0.453 83 K N -0.696 119.712 120.400 0.014 0.000 2.262 83 K HA 0.285 4.604 4.320 -0.001 0.000 0.200 83 K C 1.599 178.216 176.600 0.029 0.000 1.049 83 K CA 0.452 56.751 56.287 0.020 0.000 0.979 83 K CB -0.049 32.463 32.500 0.020 0.000 0.773 83 K HN 0.454 nan 8.250 nan 0.000 0.474 84 L N 0.229 121.469 121.223 0.027 0.000 2.168 84 L HA 0.025 4.365 4.340 -0.001 0.000 0.203 84 L C 2.324 179.237 176.870 0.072 0.000 1.078 84 L CA 0.746 55.612 54.840 0.044 0.000 0.780 84 L CB -0.329 41.743 42.059 0.023 0.000 0.939 84 L HN 0.068 nan 8.230 nan 0.000 0.451 85 K N 0.713 121.139 120.400 0.043 0.000 2.059 85 K HA -0.204 4.116 4.320 -0.001 0.000 0.212 85 K C -0.570 176.099 176.600 0.116 0.000 1.050 85 K CA 1.935 58.259 56.287 0.063 0.000 0.927 85 K CB -0.801 31.712 32.500 0.023 0.000 0.714 85 K HN 0.174 nan 8.250 nan 0.000 0.447 86 P HA -0.114 nan 4.420 nan 0.000 0.217 86 P C 1.455 178.809 177.300 0.090 0.000 1.150 86 P CA 0.986 64.131 63.100 0.074 0.000 0.832 86 P CB 0.007 31.734 31.700 0.045 0.000 0.787 87 V N -1.132 118.842 119.914 0.100 0.000 2.307 87 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 87 V C 2.430 178.611 176.094 0.146 0.000 1.045 87 V CA 1.717 64.079 62.300 0.104 0.000 1.024 87 V CB -1.564 30.314 31.823 0.092 0.000 0.651 87 V HN -0.004 nan 8.190 nan 0.000 0.449 88 Y N 1.573 121.905 120.300 0.054 0.000 2.081 88 Y HA -0.299 4.250 4.550 -0.003 0.000 0.280 88 Y C 2.471 178.402 175.900 0.053 0.000 1.163 88 Y CA 2.244 60.378 58.100 0.057 0.000 1.135 88 Y CB -0.322 38.162 38.460 0.040 0.000 0.970 88 Y HN 0.303 nan 8.280 nan 0.000 0.498 89 D N -0.769 119.769 120.400 0.230 0.000 2.182 89 D HA -0.170 4.470 4.640 -0.001 0.000 0.201 89 D C 2.350 178.676 176.300 0.044 0.000 0.986 89 D CA 1.608 55.684 54.000 0.127 0.000 0.847 89 D CB -0.482 40.392 40.800 0.124 0.000 0.942 89 D HN 0.497 nan 8.370 nan 0.000 0.467 90 S N -0.556 115.175 115.700 0.051 0.000 2.489 90 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 90 S C 1.037 175.668 174.600 0.051 0.000 0.995 90 S CA -0.077 58.151 58.200 0.047 0.000 0.934 90 S CB -0.142 63.089 63.200 0.051 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 2.877 124.103 121.223 0.006 0.000 2.399 91 L HA 0.384 4.723 4.340 -0.001 0.000 0.265 91 L C 0.606 177.432 176.870 -0.072 0.000 1.089 91 L CA -0.970 53.875 54.840 0.008 0.000 0.802 91 L CB 0.523 42.561 42.059 -0.035 0.000 1.180 91 L HN 0.363 nan 8.230 nan 0.000 0.454 92 D N 0.985 121.348 120.400 -0.061 0.000 2.384 92 D HA 0.066 4.706 4.640 -0.001 0.000 0.244 92 D C 0.777 176.979 176.300 -0.163 0.000 1.251 92 D CA -0.091 53.849 54.000 -0.100 0.000 0.961 92 D CB 1.380 42.120 40.800 -0.100 0.000 1.116 92 D HN 0.577 nan 8.370 nan 0.000 0.484 93 A N 0.740 123.480 122.820 -0.133 0.000 1.940 93 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 93 A C 2.365 179.846 177.584 -0.173 0.000 1.176 93 A CA 1.563 53.526 52.037 -0.124 0.000 0.631 93 A CB -0.855 18.120 19.000 -0.042 0.000 0.814 93 A HN 0.447 nan 8.150 nan 0.000 0.446 94 V N -0.127 119.622 119.914 -0.275 0.000 2.323 94 V HA -0.229 3.890 4.120 -0.001 0.000 0.244 94 V C 2.576 178.350 176.094 -0.532 0.000 1.041 94 V CA 2.091 64.071 62.300 -0.534 0.000 1.025 94 V CB -0.828 30.514 31.823 -0.803 0.000 0.656 94 V HN 0.522 nan 8.190 nan 0.000 0.451 95 R N -0.141 120.110 120.500 -0.416 0.000 2.120 95 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 95 R C 2.516 178.666 176.300 -0.249 0.000 1.123 95 R CA 1.218 57.112 56.100 -0.344 0.000 0.975 95 R CB -0.360 29.828 30.300 -0.186 0.000 0.866 95 R HN 0.455 nan 8.270 nan 0.000 0.446 96 R N 0.022 120.373 120.500 -0.248 0.000 2.105 96 R HA -0.154 4.185 4.340 -0.001 0.000 0.239 96 R C 2.372 178.612 176.300 -0.101 0.000 1.135 96 R CA 1.622 57.561 56.100 -0.268 0.000 0.967 96 R CB -0.459 29.538 30.300 -0.503 0.000 0.861 96 R HN 0.275 nan 8.270 nan 0.000 0.442 97 C N -0.240 118.967 119.300 -0.155 0.000 2.425 97 C HA -0.084 4.375 4.460 -0.001 0.000 0.277 97 C C 2.896 177.777 174.990 -0.181 0.000 1.280 97 C CA 0.740 59.700 59.018 -0.097 0.000 1.744 97 C CB -0.953 26.793 27.740 0.011 0.000 1.989 97 C HN 0.607 nan 8.230 nan 0.000 0.491 98 A N -0.042 122.533 122.820 -0.409 0.000 1.902 98 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 98 A C 2.036 179.407 177.584 -0.355 0.000 1.181 98 A CA 1.631 53.288 52.037 -0.634 0.000 0.623 98 A CB -0.608 17.461 19.000 -1.552 0.000 0.818 98 A HN 0.504 nan 8.150 nan 0.000 0.443 99 L N -0.120 121.053 121.223 -0.083 0.000 2.093 99 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 99 L C 2.207 179.146 176.870 0.115 0.000 1.085 99 L CA 1.500 56.473 54.840 0.221 0.000 0.755 99 L CB -0.310 41.952 42.059 0.338 0.000 0.904 99 L HN 0.434 nan 8.230 nan 0.000 0.435 100 I N -0.350 120.278 120.570 0.097 0.000 2.286 100 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 100 I C 2.333 178.490 176.117 0.066 0.000 1.115 100 I CA 1.269 62.617 61.300 0.079 0.000 1.392 100 I CB -0.608 37.424 38.000 0.054 0.000 1.065 100 I HN 0.446 nan 8.210 nan 0.000 0.418 101 N N 1.545 120.258 118.700 0.021 0.000 2.069 101 N HA -0.202 4.538 4.740 -0.001 0.000 0.191 101 N C 1.964 177.544 175.510 0.116 0.000 1.031 101 N CA 1.797 54.878 53.050 0.050 0.000 0.852 101 N CB -0.124 38.378 38.487 0.025 0.000 1.018 101 N HN 0.272 nan 8.380 nan 0.000 0.423 102 M N 0.009 119.627 119.600 0.031 0.000 2.080 102 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 102 M C 2.236 178.499 176.300 -0.062 0.000 1.068 102 M CA 1.230 56.463 55.300 -0.112 0.000 1.109 102 M CB -0.255 32.160 32.600 -0.307 0.000 1.342 102 M HN -0.045 nan 8.290 nan 0.000 0.405 103 V N -0.226 119.691 119.914 0.006 0.000 2.407 103 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 103 V C 2.098 178.241 176.094 0.082 0.000 1.055 103 V CA 1.827 64.140 62.300 0.022 0.000 1.049 103 V CB -0.781 31.057 31.823 0.025 0.000 0.662 103 V HN 0.381 nan 8.190 nan 0.000 0.455 104 F N 0.520 120.466 119.950 -0.006 0.000 2.134 104 F HA -0.209 4.317 4.527 -0.002 0.000 0.299 104 F C 2.546 178.372 175.800 0.043 0.000 1.097 104 F CA 2.292 60.308 58.000 0.028 0.000 1.264 104 F CB -0.095 38.937 39.000 0.054 0.000 1.001 104 F HN 0.116 nan 8.300 nan 0.000 0.479 105 Q N 0.025 119.993 119.800 0.280 0.000 2.062 105 Q HA -0.165 4.175 4.340 -0.001 0.000 0.196 105 Q C 2.044 178.089 176.000 0.075 0.000 0.967 105 Q CA 1.820 57.747 55.803 0.207 0.000 0.832 105 Q CB -0.078 28.813 28.738 0.255 0.000 0.899 105 Q HN 0.615 nan 8.270 nan 0.000 0.442 106 M N -1.930 117.681 119.600 0.020 0.000 2.313 106 M HA 0.354 4.833 4.480 -0.001 0.000 0.273 106 M C 0.364 176.654 176.300 -0.016 0.000 1.049 106 M CA 0.633 55.933 55.300 -0.000 0.000 1.004 106 M CB 1.141 33.720 32.600 -0.034 0.000 1.461 106 M HN 0.121 nan 8.290 nan 0.000 0.514 107 G N 1.926 110.704 108.800 -0.037 0.000 2.785 107 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.685 107 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.685 107 G C -0.078 174.806 174.900 -0.027 0.000 1.480 107 G CA 0.142 45.217 45.100 -0.040 0.000 0.915 107 G HN 0.594 nan 8.290 nan 0.000 0.576 108 E N -0.301 119.884 120.200 -0.024 0.000 2.049 108 E HA -0.185 4.164 4.350 -0.001 0.000 0.198 108 E C 2.773 179.373 176.600 0.001 0.000 1.007 108 E CA 2.166 58.556 56.400 -0.015 0.000 0.809 108 E CB -0.178 29.511 29.700 -0.019 0.000 0.749 108 E HN 0.668 nan 8.360 nan 0.000 0.450 109 T N -0.305 114.251 114.554 0.003 0.000 2.684 109 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 109 T C 1.751 176.477 174.700 0.044 0.000 1.036 109 T CA 1.288 63.398 62.100 0.017 0.000 1.148 109 T CB -0.722 68.151 68.868 0.009 0.000 0.863 109 T HN 0.396 nan 8.240 nan 0.000 0.436 110 G N 0.941 109.770 108.800 0.048 0.000 2.446 110 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 110 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 110 G C 1.707 176.713 174.900 0.177 0.000 1.168 110 G CA 0.995 46.156 45.100 0.102 0.000 0.771 110 G HN 0.454 nan 8.290 nan 0.000 0.551 111 V N 1.480 121.423 119.914 0.047 0.000 2.453 111 V HA -0.045 4.074 4.120 -0.001 0.000 0.247 111 V C 3.287 179.453 176.094 0.119 0.000 1.048 111 V CA 1.719 64.003 62.300 -0.026 0.000 1.049 111 V CB -0.753 30.987 31.823 -0.139 0.000 0.672 111 V HN 0.462 nan 8.190 nan 0.000 0.457 112 A N 0.754 123.623 122.820 0.081 0.000 2.076 112 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 112 A C 2.300 179.947 177.584 0.105 0.000 1.160 112 A CA 1.694 53.775 52.037 0.075 0.000 0.653 112 A CB -0.977 18.047 19.000 0.039 0.000 0.801 112 A HN 0.556 nan 8.150 nan 0.000 0.455 113 G N -1.708 107.182 108.800 0.150 0.000 2.559 113 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.216 113 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.216 113 G C 0.617 175.563 174.900 0.077 0.000 1.126 113 G CA 0.178 45.337 45.100 0.098 0.000 0.778 113 G HN 0.490 nan 8.290 nan 0.000 0.543 114 F N 0.896 120.827 119.950 -0.033 0.000 2.871 114 F HA 0.287 4.813 4.527 -0.002 0.000 0.317 114 F C 1.647 177.425 175.800 -0.036 0.000 1.193 114 F CA -0.575 57.405 58.000 -0.033 0.000 1.311 114 F CB 0.349 39.314 39.000 -0.058 0.000 1.380 114 F HN 0.145 nan 8.300 nan 0.000 0.557 115 E N 1.063 121.309 120.200 0.077 0.000 2.095 115 E HA -0.312 4.037 4.350 -0.001 0.000 0.212 115 E C 1.909 178.524 176.600 0.025 0.000 1.044 115 E CA 2.374 58.797 56.400 0.037 0.000 0.857 115 E CB 0.074 29.778 29.700 0.006 0.000 0.764 115 E HN 0.380 nan 8.360 nan 0.000 0.462 116 N N -0.295 118.413 118.700 0.013 0.000 2.120 116 N HA -0.103 4.636 4.740 -0.001 0.000 0.188 116 N C 1.990 177.504 175.510 0.007 0.000 1.024 116 N CA 1.441 54.492 53.050 0.001 0.000 0.852 116 N CB -0.468 38.013 38.487 -0.011 0.000 1.003 116 N HN 0.077 nan 8.380 nan 0.000 0.424 117 S N 1.474 117.200 115.700 0.043 0.000 2.368 117 S HA 0.047 4.516 4.470 -0.001 0.000 0.224 117 S C 2.185 176.765 174.600 -0.033 0.000 1.029 117 S CA 0.555 58.772 58.200 0.028 0.000 0.988 117 S CB -0.272 62.991 63.200 0.106 0.000 0.838 117 S HN 0.237 nan 8.310 nan 0.000 0.462 118 L N 1.002 122.220 121.223 -0.008 0.000 2.042 118 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 118 L C 2.790 179.639 176.870 -0.035 0.000 1.076 118 L CA 1.327 56.148 54.840 -0.031 0.000 0.749 118 L CB -0.496 41.568 42.059 0.008 0.000 0.893 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 R N 0.220 120.704 120.500 -0.027 0.000 2.081 119 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 119 R C 2.358 178.617 176.300 -0.068 0.000 1.131 119 R CA 1.530 57.607 56.100 -0.038 0.000 0.960 119 R CB -0.118 30.165 30.300 -0.030 0.000 0.856 119 R HN 0.314 nan 8.270 nan 0.000 0.436 120 M N 0.267 119.822 119.600 -0.075 0.000 2.175 120 M HA -0.155 4.324 4.480 -0.001 0.000 0.264 120 M C 2.215 178.418 176.300 -0.162 0.000 1.063 120 M CA 1.454 56.687 55.300 -0.112 0.000 1.119 120 M CB -0.185 32.366 32.600 -0.081 0.000 1.377 120 M HN 0.158 nan 8.290 nan 0.000 0.415 121 L N -0.292 120.863 121.223 -0.113 0.000 2.046 121 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 121 L C 2.685 179.494 176.870 -0.102 0.000 1.077 121 L CA 1.387 56.190 54.840 -0.061 0.000 0.747 121 L CB -0.717 41.320 42.059 -0.037 0.000 0.896 121 L HN 0.396 nan 8.230 nan 0.000 0.432 122 Q N -0.069 119.688 119.800 -0.073 0.000 2.181 122 Q HA -0.258 4.081 4.340 -0.001 0.000 0.205 122 Q C 2.017 177.941 176.000 -0.126 0.000 0.980 122 Q CA 1.542 57.311 55.803 -0.057 0.000 0.862 122 Q CB 0.059 28.778 28.738 -0.031 0.000 0.905 122 Q HN 0.584 nan 8.270 nan 0.000 0.429 123 Q N -0.247 119.443 119.800 -0.183 0.000 2.444 123 Q HA -0.008 4.331 4.340 -0.001 0.000 0.206 123 Q C -0.304 175.460 176.000 -0.394 0.000 0.948 123 Q CA 0.250 55.918 55.803 -0.225 0.000 0.946 123 Q CB 0.377 29.008 28.738 -0.179 0.000 1.027 123 Q HN 0.179 nan 8.270 nan 0.000 0.513 124 K N 0.075 120.077 120.400 -0.665 0.000 3.230 124 K HA -0.200 4.119 4.320 -0.001 0.000 0.285 124 K C -0.688 175.107 176.600 -1.341 0.000 1.196 124 K CA 0.549 55.996 56.287 -1.401 0.000 0.838 124 K CB -1.407 30.567 32.500 -0.876 0.000 1.262 124 K HN 0.256 nan 8.250 nan 0.000 0.492 125 R N 0.478 120.508 120.500 -0.784 0.000 3.171 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.241 125 R C 0.744 176.898 176.300 -0.242 0.000 1.421 125 R CA -0.378 55.458 56.100 -0.441 0.000 1.444 125 R CB -0.201 29.956 30.300 -0.239 0.000 1.247 125 R HN 0.264 nan 8.270 nan 0.000 0.636 126 W N 0.930 122.226 121.300 -0.005 0.000 2.302 126 W HA -0.239 4.421 4.660 0.000 0.000 0.320 126 W C 1.186 177.713 176.519 0.013 0.000 1.241 126 W CA 0.780 58.130 57.345 0.009 0.000 1.264 126 W CB -0.199 29.276 29.460 0.025 0.000 1.154 126 W HN 0.382 nan 8.180 nan 0.000 0.483 127 D N 0.057 120.585 120.400 0.214 0.000 2.117 127 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 127 D C 1.806 178.152 176.300 0.076 0.000 0.987 127 D CA 1.706 55.782 54.000 0.126 0.000 0.829 127 D CB -0.369 40.484 40.800 0.088 0.000 0.961 127 D HN 0.174 nan 8.370 nan 0.000 0.460 128 E N 0.479 120.703 120.200 0.040 0.000 2.072 128 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 128 E C 2.024 178.637 176.600 0.022 0.000 0.985 128 E CA 1.166 57.573 56.400 0.012 0.000 0.801 128 E CB -0.295 29.391 29.700 -0.023 0.000 0.750 128 E HN 0.246 nan 8.360 nan 0.000 0.452 129 A N 1.074 123.914 122.820 0.033 0.000 1.933 129 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 129 A C 2.357 179.982 177.584 0.068 0.000 1.175 129 A CA 1.703 53.759 52.037 0.032 0.000 0.628 129 A CB -0.792 18.218 19.000 0.016 0.000 0.814 129 A HN 0.282 nan 8.150 nan 0.000 0.444 130 A N -0.596 122.288 122.820 0.107 0.000 1.902 130 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 130 A C 2.232 179.853 177.584 0.062 0.000 1.181 130 A CA 1.762 53.873 52.037 0.123 0.000 0.623 130 A CB -0.885 18.196 19.000 0.134 0.000 0.818 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 V N 1.058 120.991 119.914 0.032 0.000 2.295 131 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 131 V C 2.512 178.598 176.094 -0.014 0.000 1.049 131 V CA 2.156 64.449 62.300 -0.012 0.000 1.024 131 V CB -0.865 30.955 31.823 -0.006 0.000 0.648 131 V HN 0.754 nan 8.190 nan 0.000 0.447 132 N N 0.114 118.827 118.700 0.020 0.000 2.142 132 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 132 N C 1.926 177.496 175.510 0.099 0.000 1.023 132 N CA 1.379 54.450 53.050 0.036 0.000 0.852 132 N CB -0.069 38.438 38.487 0.035 0.000 0.998 132 N HN 0.416 nan 8.380 nan 0.000 0.424 133 L N 0.951 122.273 121.223 0.165 0.000 2.127 133 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 133 L C 2.510 179.590 176.870 0.351 0.000 1.089 133 L CA 1.185 56.244 54.840 0.365 0.000 0.757 133 L CB -0.383 41.917 42.059 0.402 0.000 0.899 133 L HN 0.188 nan 8.230 nan 0.000 0.434 134 A N -0.484 122.342 122.820 0.010 0.000 2.121 134 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 134 A C 1.322 178.749 177.584 -0.262 0.000 1.154 134 A CA 0.922 52.680 52.037 -0.466 0.000 0.679 134 A CB -0.280 18.204 19.000 -0.861 0.000 0.795 134 A HN 0.291 nan 8.150 nan 0.000 0.458 135 K N 1.618 121.995 120.400 -0.038 0.000 2.535 135 K HA 0.271 4.591 4.320 -0.001 0.000 0.242 135 K C -0.701 175.939 176.600 0.067 0.000 1.210 135 K CA 0.155 56.446 56.287 0.006 0.000 1.178 135 K CB 0.032 32.525 32.500 -0.012 0.000 1.778 135 K HN 0.493 nan 8.250 nan 0.000 0.372 136 S N -1.159 114.641 115.700 0.166 0.000 2.596 136 S HA 0.297 4.767 4.470 -0.001 0.000 0.270 136 S C 0.552 175.310 174.600 0.263 0.000 1.155 136 S CA -1.167 57.153 58.200 0.200 0.000 0.827 136 S CB 2.036 65.504 63.200 0.446 0.000 1.130 136 S HN 0.460 nan 8.310 nan 0.000 0.467 137 R N -0.243 120.388 120.500 0.220 0.000 2.081 137 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 137 R C 1.889 178.370 176.300 0.301 0.000 1.131 137 R CA 2.040 58.264 56.100 0.208 0.000 0.960 137 R CB -0.500 29.898 30.300 0.163 0.000 0.856 137 R HN 0.793 nan 8.270 nan 0.000 0.436 138 W N 0.726 122.160 121.300 0.225 0.000 2.302 138 W HA -0.334 4.326 4.660 0.000 0.000 0.320 138 W C 1.901 178.551 176.519 0.218 0.000 1.241 138 W CA 2.119 59.611 57.345 0.246 0.000 1.264 138 W CB -1.025 28.659 29.460 0.372 0.000 1.154 138 W HN 0.218 nan 8.180 nan 0.000 0.483 139 Y N 1.435 121.734 120.300 -0.003 0.000 2.200 139 Y HA -0.209 4.341 4.550 -0.001 0.000 0.290 139 Y C 2.212 178.027 175.900 -0.141 0.000 1.137 139 Y CA 2.686 60.622 58.100 -0.273 0.000 1.163 139 Y CB -0.946 37.463 38.460 -0.085 0.000 0.988 139 Y HN 0.035 nan 8.280 nan 0.000 0.518 140 N N -0.675 118.082 118.700 0.095 0.000 2.188 140 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 140 N C 1.671 177.135 175.510 -0.077 0.000 1.018 140 N CA 1.311 54.366 53.050 0.007 0.000 0.858 140 N CB -0.074 38.471 38.487 0.096 0.000 0.989 140 N HN 0.302 nan 8.380 nan 0.000 0.426 141 Q N -0.468 119.310 119.800 -0.038 0.000 2.096 141 Q HA 0.047 4.387 4.340 -0.001 0.000 0.197 141 Q C 0.521 176.465 176.000 -0.094 0.000 0.964 141 Q CA 1.133 56.915 55.803 -0.035 0.000 0.838 141 Q CB -0.195 28.567 28.738 0.039 0.000 0.906 141 Q HN 0.442 nan 8.270 nan 0.000 0.444 142 T N -1.926 112.525 114.554 -0.172 0.000 3.466 142 T HA 0.296 4.645 4.350 -0.001 0.000 0.297 142 T C -2.265 172.204 174.700 -0.385 0.000 1.640 142 T CA -1.550 60.428 62.100 -0.203 0.000 1.631 142 T CB 1.289 70.099 68.868 -0.097 0.000 0.928 142 T HN -0.072 nan 8.240 nan 0.000 0.688 143 P HA -0.122 nan 4.420 nan 0.000 0.216 143 P C 1.116 178.135 177.300 -0.468 0.000 1.153 143 P CA 1.176 63.866 63.100 -0.683 0.000 0.848 143 P CB 0.110 31.418 31.700 -0.655 0.000 0.787 144 N N -0.418 118.113 118.700 -0.282 0.000 2.142 144 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 144 N C 2.170 177.577 175.510 -0.172 0.000 1.023 144 N CA 0.578 53.511 53.050 -0.195 0.000 0.852 144 N CB -0.342 38.062 38.487 -0.137 0.000 0.998 144 N HN 0.089 nan 8.380 nan 0.000 0.424 145 R N 1.307 121.718 120.500 -0.149 0.000 2.066 145 R HA -0.058 4.281 4.340 -0.001 0.000 0.232 145 R C 2.186 178.426 176.300 -0.101 0.000 1.131 145 R CA 1.386 57.448 56.100 -0.063 0.000 0.955 145 R CB -0.277 30.043 30.300 0.033 0.000 0.851 145 R HN 0.160 nan 8.270 nan 0.000 0.432 146 A N 1.482 124.074 122.820 -0.380 0.000 1.892 146 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 146 A C 2.086 179.541 177.584 -0.216 0.000 1.188 146 A CA 1.880 53.491 52.037 -0.711 0.000 0.631 146 A CB -0.456 17.615 19.000 -1.548 0.000 0.822 146 A HN 0.401 nan 8.150 nan 0.000 0.447 147 K N -0.773 119.545 120.400 -0.137 0.000 2.063 147 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 147 K C 2.358 178.962 176.600 0.008 0.000 1.048 147 K CA 1.573 57.869 56.287 0.015 0.000 0.928 147 K CB -0.195 32.294 32.500 -0.019 0.000 0.713 147 K HN 0.419 nan 8.250 nan 0.000 0.442 148 R N 0.288 120.753 120.500 -0.058 0.000 2.073 148 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 148 R C 2.300 178.649 176.300 0.082 0.000 1.134 148 R CA 1.441 57.475 56.100 -0.110 0.000 0.952 148 R CB -0.481 29.596 30.300 -0.371 0.000 0.850 148 R HN 0.033 nan 8.270 nan 0.000 0.433 149 V N 1.401 121.430 119.914 0.191 0.000 2.343 149 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 149 V C 2.283 178.512 176.094 0.225 0.000 1.051 149 V CA 1.688 64.132 62.300 0.239 0.000 1.036 149 V CB -0.400 31.691 31.823 0.447 0.000 0.654 149 V HN 0.265 nan 8.190 nan 0.000 0.451 150 I N 0.033 120.804 120.570 0.334 0.000 2.208 150 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 150 I C 2.547 178.800 176.117 0.227 0.000 1.097 150 I CA 1.938 63.457 61.300 0.365 0.000 1.363 150 I CB -0.626 37.552 38.000 0.296 0.000 1.051 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.110 114.520 114.554 0.125 0.000 2.833 151 T HA -0.152 4.197 4.350 -0.001 0.000 0.269 151 T C 1.877 176.583 174.700 0.010 0.000 1.054 151 T CA 1.891 64.028 62.100 0.062 0.000 1.135 151 T CB -0.285 68.600 68.868 0.028 0.000 0.869 151 T HN 0.393 nan 8.240 nan 0.000 0.466 152 T N 1.351 115.895 114.554 -0.017 0.000 2.746 152 T HA -0.007 4.342 4.350 -0.001 0.000 0.267 152 T C 1.568 176.117 174.700 -0.251 0.000 1.039 152 T CA 1.078 63.069 62.100 -0.182 0.000 1.142 152 T CB -0.480 68.255 68.868 -0.221 0.000 0.866 152 T HN 0.410 nan 8.240 nan 0.000 0.444 153 F N 0.730 120.616 119.950 -0.106 0.000 2.206 153 F HA 0.094 4.621 4.527 -0.001 0.000 0.298 153 F C 2.789 178.459 175.800 -0.218 0.000 1.090 153 F CA 0.481 58.388 58.000 -0.154 0.000 1.323 153 F CB -0.040 38.974 39.000 0.024 0.000 1.028 153 F HN -0.061 nan 8.300 nan 0.000 0.492 154 R N 0.197 120.766 120.500 0.115 0.000 2.073 154 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 154 R C 2.247 178.481 176.300 -0.109 0.000 1.134 154 R CA 2.131 58.273 56.100 0.071 0.000 0.952 154 R CB -0.471 29.891 30.300 0.104 0.000 0.850 154 R HN 0.338 nan 8.270 nan 0.000 0.433 155 T N -4.383 110.079 114.554 -0.152 0.000 3.040 155 T HA 0.168 4.517 4.350 -0.001 0.000 0.252 155 T C 1.278 175.794 174.700 -0.307 0.000 1.064 155 T CA 0.632 62.620 62.100 -0.187 0.000 1.110 155 T CB 0.603 69.408 68.868 -0.106 0.000 0.921 155 T HN 0.413 nan 8.240 nan 0.000 0.480 156 G N 1.712 110.273 108.800 -0.397 0.000 2.160 156 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.251 156 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.251 156 G C 0.242 174.905 174.900 -0.395 0.000 1.008 156 G CA 0.882 45.712 45.100 -0.451 0.000 0.724 156 G HN 1.280 nan 8.290 nan 0.000 0.514 157 T N -4.786 109.558 114.554 -0.351 0.000 2.831 157 T HA 0.604 4.953 4.350 -0.001 0.000 0.287 157 T C 0.268 174.777 174.700 -0.318 0.000 1.070 157 T CA -0.467 61.454 62.100 -0.299 0.000 1.010 157 T CB 1.290 70.097 68.868 -0.101 0.000 1.264 157 T HN 0.328 nan 8.240 nan 0.000 0.532 158 W N 0.283 121.585 121.300 0.003 0.000 3.223 158 W HA 0.276 4.935 4.660 -0.001 0.000 0.389 158 W C 0.828 177.408 176.519 0.102 0.000 1.118 158 W CA -0.579 56.805 57.345 0.065 0.000 1.902 158 W CB 0.136 29.615 29.460 0.031 0.000 1.094 158 W HN 0.713 nan 8.180 nan 0.000 0.666 159 D N 0.931 121.460 120.400 0.215 0.000 2.158 159 D HA -0.226 4.413 4.640 -0.001 0.000 0.197 159 D C 2.203 178.573 176.300 0.117 0.000 0.995 159 D CA 1.739 55.824 54.000 0.142 0.000 0.846 159 D CB -0.491 40.347 40.800 0.065 0.000 0.941 159 D HN 0.212 nan 8.370 nan 0.000 0.456 160 A N -0.676 122.206 122.820 0.104 0.000 2.119 160 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 160 A C 1.294 178.736 177.584 -0.236 0.000 1.153 160 A CA 0.781 52.772 52.037 -0.076 0.000 0.692 160 A CB -0.480 18.439 19.000 -0.134 0.000 0.799 160 A HN 0.291 nan 8.150 nan 0.000 0.458 161 Y N -1.193 119.177 120.300 0.117 0.000 2.467 161 Y HA 0.219 4.768 4.550 -0.001 0.000 0.250 161 Y C 1.788 177.719 175.900 0.053 0.000 1.155 161 Y CA 0.173 58.328 58.100 0.091 0.000 1.249 161 Y CB 0.427 38.966 38.460 0.133 0.000 1.146 161 Y HN 0.148 nan 8.280 nan 0.000 0.524 162 K N -0.086 120.416 120.400 0.171 0.000 2.459 162 K HA -0.015 4.304 4.320 -0.001 0.000 0.193 162 K C 1.076 177.709 176.600 0.054 0.000 1.030 162 K CA 0.291 56.642 56.287 0.107 0.000 1.026 162 K CB 0.118 32.684 32.500 0.109 0.000 0.809 162 K HN 0.214 nan 8.250 nan 0.000 0.504 163 N N 0.262 118.985 118.700 0.039 0.000 2.109 163 N HA -0.057 4.682 4.740 -0.001 0.000 0.188 163 N C 0.284 175.799 175.510 0.008 0.000 1.034 163 N CA 0.826 53.882 53.050 0.010 0.000 0.846 163 N CB 0.029 38.505 38.487 -0.017 0.000 1.010 163 N HN -0.063 nan 8.380 nan 0.000 0.425 164 L N 0.000 121.231 121.223 0.014 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.849 54.840 0.016 0.000 0.813 164 L CB 0.000 42.070 42.059 0.019 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502