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 1tjl_1_D DATA FIRST_RESID 7 DATA SEQUENCE RKTSSLSILA IAGVEPYQEK PGEEYMNEAQ LAHFRRILEA WRNQLRDEVD DATA SEQUENCE RTVTHMQDEA ANFPDPVDRA AQEEEFSLEL RNRDRERKLI KKIEKTLKKV DATA SEQUENCE EDEDFGYCES CGVEIGIRRL EARPTADLCI DCKTLAEIRE KQMAG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.288 176.300 -0.020 0.000 0.893 7 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 7 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 8 K N 2.300 122.692 120.400 -0.013 0.000 2.086 8 K HA 0.071 4.392 4.320 0.001 0.000 0.215 8 K C -0.340 176.253 176.600 -0.013 0.000 1.207 8 K CA 0.492 56.772 56.287 -0.011 0.000 1.206 8 K CB -0.071 32.426 32.500 -0.006 0.000 1.253 8 K HN 0.346 nan 8.250 nan 0.000 0.234 9 T N -0.191 114.352 114.554 -0.017 0.000 2.863 9 T HA 0.059 4.410 4.350 0.001 0.000 0.285 9 T C 1.449 176.140 174.700 -0.015 0.000 1.009 9 T CA -0.763 61.327 62.100 -0.017 0.000 0.989 9 T CB 1.815 70.669 68.868 -0.023 0.000 1.004 9 T HN 0.427 nan 8.240 nan 0.000 0.455 10 S N 1.781 117.475 115.700 -0.010 0.000 2.359 10 S HA -0.088 4.382 4.470 0.001 0.000 0.224 10 S C 1.347 175.942 174.600 -0.008 0.000 1.035 10 S CA 0.964 59.160 58.200 -0.007 0.000 1.018 10 S CB -0.290 62.908 63.200 -0.004 0.000 0.876 10 S HN 0.616 nan 8.310 nan 0.000 0.448 11 S N 2.832 118.526 115.700 -0.009 0.000 2.448 11 S HA 0.344 4.814 4.470 0.001 0.000 0.279 11 S C 0.199 174.783 174.600 -0.027 0.000 1.195 11 S CA -0.825 57.370 58.200 -0.008 0.000 1.051 11 S CB -0.536 62.664 63.200 0.001 0.000 0.948 11 S HN 0.426 nan 8.310 nan 0.000 0.493 12 L N 5.088 126.290 121.223 -0.036 0.000 3.595 12 L HA -0.132 4.208 4.340 0.001 0.000 0.425 12 L C 1.661 178.472 176.870 -0.098 0.000 1.139 12 L CA 0.875 55.673 54.840 -0.071 0.000 0.733 12 L CB -0.926 41.077 42.059 -0.094 0.000 1.061 12 L HN 0.887 nan 8.230 nan 0.000 0.766 13 S N 3.879 119.519 115.700 -0.100 0.000 2.528 13 S HA -0.135 4.335 4.470 0.001 0.000 0.244 13 S C 1.806 176.300 174.600 -0.177 0.000 0.982 13 S CA 0.700 58.838 58.200 -0.105 0.000 0.953 13 S CB 0.004 63.156 63.200 -0.080 0.000 0.754 13 S HN 0.565 nan 8.310 nan 0.000 0.529 14 I N 0.833 121.243 120.570 -0.267 0.000 2.252 14 I HA -0.131 4.039 4.170 0.001 0.000 0.245 14 I C 2.085 178.032 176.117 -0.283 0.000 1.102 14 I CA 1.150 62.180 61.300 -0.450 0.000 1.385 14 I CB -0.215 37.392 38.000 -0.655 0.000 1.064 14 I HN 0.291 nan 8.210 nan 0.000 0.414 15 L N 0.306 121.427 121.223 -0.171 0.000 2.201 15 L HA -0.146 4.194 4.340 0.001 0.000 0.212 15 L C 2.711 179.528 176.870 -0.089 0.000 1.105 15 L CA 0.943 55.720 54.840 -0.105 0.000 0.775 15 L CB -0.439 41.593 42.059 -0.046 0.000 0.913 15 L HN 0.240 nan 8.230 nan 0.000 0.440 16 A N 0.292 123.057 122.820 -0.091 0.000 1.897 16 A HA -0.133 4.187 4.320 0.001 0.000 0.215 16 A C 2.125 179.671 177.584 -0.065 0.000 1.181 16 A CA 0.964 52.963 52.037 -0.064 0.000 0.620 16 A CB -0.457 18.509 19.000 -0.057 0.000 0.821 16 A HN 0.292 nan 8.150 nan 0.000 0.443 17 I N 0.135 120.648 120.570 -0.095 0.000 2.151 17 I HA -0.239 3.931 4.170 0.001 0.000 0.243 17 I C 1.704 177.800 176.117 -0.035 0.000 1.080 17 I CA 0.825 62.085 61.300 -0.067 0.000 1.339 17 I CB -0.394 37.533 38.000 -0.121 0.000 1.039 17 I HN 0.355 nan 8.210 nan 0.000 0.409 18 A N 0.256 123.041 122.820 -0.058 0.000 2.271 18 A HA 0.521 4.841 4.320 0.001 0.000 0.288 18 A C 1.047 178.605 177.584 -0.044 0.000 1.094 18 A CA 0.068 52.082 52.037 -0.039 0.000 0.828 18 A CB 0.384 19.346 19.000 -0.063 0.000 1.091 18 A HN 0.365 nan 8.150 nan 0.000 0.493 19 G N 0.094 108.873 108.800 -0.035 0.000 3.374 19 G HA2 0.410 4.371 3.960 0.001 0.000 0.252 19 G HA3 0.410 4.371 3.960 0.001 0.000 0.252 19 G C 0.040 174.921 174.900 -0.031 0.000 1.326 19 G CA 0.066 45.150 45.100 -0.027 0.000 1.133 19 G HN 0.500 nan 8.290 nan 0.000 0.528 20 V N 0.007 119.890 119.914 -0.052 0.000 2.567 20 V HA 0.363 4.484 4.120 0.001 0.000 0.289 20 V C -0.119 175.974 176.094 -0.002 0.000 1.049 20 V CA -0.669 61.600 62.300 -0.053 0.000 0.969 20 V CB 1.750 33.470 31.823 -0.173 0.000 0.995 20 V HN 0.292 nan 8.190 nan 0.000 0.471 21 E N 4.018 124.254 120.200 0.060 0.000 2.207 21 E HA 0.457 4.808 4.350 0.001 0.000 0.270 21 E C -2.656 174.029 176.600 0.141 0.000 0.927 21 E CA -1.943 54.497 56.400 0.067 0.000 0.799 21 E CB 1.433 31.159 29.700 0.043 0.000 1.172 21 E HN 0.476 nan 8.360 nan 0.000 0.404 22 P HA -0.165 nan 4.420 nan 0.000 0.261 22 P C -1.076 176.265 177.300 0.069 0.000 1.165 22 P CA 0.351 63.520 63.100 0.114 0.000 0.759 22 P CB 0.098 31.832 31.700 0.057 0.000 0.772 23 Y N 3.784 123.981 120.300 -0.171 0.000 2.717 23 Y HA -0.056 4.494 4.550 0.001 0.000 0.330 23 Y C 0.918 176.687 175.900 -0.218 0.000 1.217 23 Y CA -0.002 57.821 58.100 -0.462 0.000 1.506 23 Y CB 0.192 38.148 38.460 -0.839 0.000 1.268 23 Y HN 0.367 nan 8.280 nan 0.000 0.561 24 Q N 3.828 123.035 119.800 -0.987 0.000 2.566 24 Q HA 0.254 4.594 4.340 0.001 0.000 0.221 24 Q C -0.862 174.542 176.000 -0.992 0.000 1.195 24 Q CA -0.850 54.517 55.803 -0.726 0.000 0.967 24 Q CB -0.082 28.397 28.738 -0.433 0.000 1.337 24 Q HN 0.492 nan 8.270 nan 0.000 0.553 25 E N 1.889 121.690 120.200 -0.665 0.000 2.415 25 E HA 0.089 4.439 4.350 0.001 0.000 0.260 25 E C -0.746 175.758 176.600 -0.159 0.000 1.016 25 E CA -0.070 56.157 56.400 -0.288 0.000 0.924 25 E CB 0.457 30.164 29.700 0.012 0.000 0.961 25 E HN 0.372 nan 8.360 nan 0.000 0.459 26 K N 4.233 124.579 120.400 -0.090 0.000 2.107 26 K HA 0.163 4.483 4.320 0.001 0.000 0.251 26 K C -1.543 175.057 176.600 0.000 0.000 1.012 26 K CA -1.785 54.474 56.287 -0.046 0.000 0.920 26 K CB 0.188 32.673 32.500 -0.024 0.000 1.033 26 K HN 0.274 nan 8.250 nan 0.000 0.478 27 P HA -0.232 nan 4.420 nan 0.000 0.210 27 P C 0.719 178.037 177.300 0.029 0.000 1.151 27 P CA 1.431 64.537 63.100 0.011 0.000 0.949 27 P CB 0.040 31.743 31.700 0.005 0.000 0.786 28 G N -0.770 108.049 108.800 0.032 0.000 3.518 28 G HA2 0.083 4.043 3.960 0.001 0.000 0.273 28 G HA3 0.083 4.043 3.960 0.001 0.000 0.273 28 G C -0.173 174.762 174.900 0.059 0.000 1.199 28 G CA -0.247 44.879 45.100 0.042 0.000 0.899 28 G HN 0.416 nan 8.290 nan 0.000 0.533 29 E N 0.650 120.894 120.200 0.073 0.000 2.360 29 E HA 0.285 4.636 4.350 0.001 0.000 0.269 29 E C 0.088 176.755 176.600 0.113 0.000 1.022 29 E CA -0.643 55.813 56.400 0.094 0.000 0.887 29 E CB 1.054 30.828 29.700 0.123 0.000 0.990 29 E HN 0.207 nan 8.360 nan 0.000 0.426 30 E N 2.644 122.910 120.200 0.109 0.000 2.409 30 E HA -0.107 4.243 4.350 0.001 0.000 0.257 30 E C -0.127 176.584 176.600 0.185 0.000 1.150 30 E CA -0.339 56.144 56.400 0.138 0.000 0.942 30 E CB 0.333 30.105 29.700 0.120 0.000 0.979 30 E HN 0.609 nan 8.360 nan 0.000 0.447 31 Y N 2.907 123.255 120.300 0.080 0.000 2.274 31 Y HA -0.121 4.429 4.550 0.001 0.000 0.185 31 Y C 1.151 177.096 175.900 0.074 0.000 0.878 31 Y CA 1.539 59.675 58.100 0.061 0.000 0.853 31 Y CB -0.087 38.389 38.460 0.026 0.000 0.922 31 Y HN 0.510 nan 8.280 nan 0.000 0.590 32 M N 2.998 122.328 119.600 -0.449 0.000 3.709 32 M HA 0.054 4.534 4.480 0.001 0.000 0.197 32 M C -0.516 175.756 176.300 -0.046 0.000 1.511 32 M CA 0.139 55.209 55.300 -0.383 0.000 1.688 32 M CB -2.359 30.069 32.600 -0.286 0.000 1.109 32 M HN 0.474 nan 8.290 nan 0.000 0.561 33 N N 0.093 118.775 118.700 -0.030 0.000 2.347 33 N HA 0.078 4.818 4.740 0.001 0.000 0.253 33 N C 0.760 176.274 175.510 0.007 0.000 1.274 33 N CA -0.179 52.885 53.050 0.023 0.000 0.941 33 N CB 0.557 39.069 38.487 0.041 0.000 1.200 33 N HN 0.275 nan 8.380 nan 0.000 0.514 34 E N -0.318 119.894 120.200 0.020 0.000 2.086 34 E HA -0.297 4.053 4.350 0.001 0.000 0.200 34 E C 1.797 178.391 176.600 -0.011 0.000 1.012 34 E CA 2.053 58.461 56.400 0.013 0.000 0.812 34 E CB -0.957 28.755 29.700 0.020 0.000 0.743 34 E HN 0.654 nan 8.360 nan 0.000 0.453 35 A N 0.771 123.581 122.820 -0.016 0.000 1.933 35 A HA -0.220 4.100 4.320 0.001 0.000 0.218 35 A C 2.227 179.674 177.584 -0.227 0.000 1.175 35 A CA 1.672 53.682 52.037 -0.045 0.000 0.628 35 A CB -0.422 18.609 19.000 0.052 0.000 0.814 35 A HN 0.310 nan 8.150 nan 0.000 0.444 36 Q N -0.691 118.941 119.800 -0.279 0.000 2.049 36 Q HA -0.117 4.224 4.340 0.001 0.000 0.198 36 Q C 2.101 178.063 176.000 -0.062 0.000 0.971 36 Q CA 1.518 57.066 55.803 -0.426 0.000 0.833 36 Q CB -0.431 28.140 28.738 -0.277 0.000 0.896 36 Q HN 0.754 nan 8.270 nan 0.000 0.434 37 L N -1.029 120.229 121.223 0.058 0.000 2.291 37 L HA 0.153 4.493 4.340 0.001 0.000 0.214 37 L C 2.067 178.957 176.870 0.034 0.000 1.120 37 L CA 1.797 56.729 54.840 0.154 0.000 0.799 37 L CB -0.848 41.282 42.059 0.118 0.000 0.925 37 L HN -0.017 nan 8.230 nan 0.000 0.446 38 A N -0.879 121.931 122.820 -0.018 0.000 1.968 38 A HA -0.195 4.125 4.320 0.001 0.000 0.217 38 A C 2.396 179.946 177.584 -0.056 0.000 1.169 38 A CA 1.338 53.356 52.037 -0.033 0.000 0.638 38 A CB -1.135 17.851 19.000 -0.022 0.000 0.812 38 A HN 0.751 nan 8.150 nan 0.000 0.446 39 H N -1.396 117.526 119.070 -0.246 0.000 2.326 39 H HA -0.106 4.450 4.556 0.001 0.000 0.301 39 H C 1.728 176.831 175.328 -0.376 0.000 1.081 39 H CA 2.007 57.827 56.048 -0.380 0.000 1.334 39 H CB -0.184 29.154 29.762 -0.706 0.000 1.385 39 H HN 0.529 nan 8.280 nan 0.000 0.504 40 F N 0.714 120.622 119.950 -0.069 0.000 2.325 40 F HA -0.019 4.509 4.527 0.001 0.000 0.299 40 F C 3.001 178.663 175.800 -0.230 0.000 1.090 40 F CA 0.705 58.627 58.000 -0.130 0.000 1.392 40 F CB -0.132 38.861 39.000 -0.011 0.000 1.053 40 F HN 0.086 nan 8.300 nan 0.000 0.521 41 R N 0.640 121.093 120.500 -0.077 0.000 2.075 41 R HA -0.139 4.202 4.340 0.001 0.000 0.232 41 R C 2.552 178.806 176.300 -0.077 0.000 1.126 41 R CA 0.955 56.990 56.100 -0.108 0.000 0.963 41 R CB -0.203 30.043 30.300 -0.091 0.000 0.858 41 R HN 0.047 nan 8.270 nan 0.000 0.435 42 R N 1.184 121.626 120.500 -0.098 0.000 2.073 42 R HA -0.097 4.244 4.340 0.001 0.000 0.234 42 R C 2.186 178.439 176.300 -0.078 0.000 1.134 42 R CA 1.674 57.718 56.100 -0.093 0.000 0.952 42 R CB -0.604 29.618 30.300 -0.130 0.000 0.850 42 R HN 0.345 nan 8.270 nan 0.000 0.433 43 I N 0.902 121.400 120.570 -0.119 0.000 2.179 43 I HA -0.323 3.847 4.170 0.001 0.000 0.242 43 I C 2.413 178.596 176.117 0.110 0.000 1.088 43 I CA 1.169 62.441 61.300 -0.048 0.000 1.357 43 I CB -0.298 37.661 38.000 -0.069 0.000 1.051 43 I HN 0.139 nan 8.210 nan 0.000 0.409 44 L N 0.239 121.535 121.223 0.121 0.000 2.046 44 L HA -0.220 4.121 4.340 0.001 0.000 0.208 44 L C 2.506 179.442 176.870 0.110 0.000 1.077 44 L CA 1.514 56.460 54.840 0.176 0.000 0.747 44 L CB -0.544 41.544 42.059 0.049 0.000 0.896 44 L HN 0.246 nan 8.230 nan 0.000 0.432 45 E N -0.041 120.183 120.200 0.040 0.000 2.077 45 E HA -0.208 4.142 4.350 0.001 0.000 0.193 45 E C 2.298 178.929 176.600 0.051 0.000 0.989 45 E CA 1.196 57.607 56.400 0.019 0.000 0.800 45 E CB -0.160 29.535 29.700 -0.008 0.000 0.746 45 E HN 0.483 nan 8.360 nan 0.000 0.452 46 A N 0.774 123.634 122.820 0.067 0.000 1.902 46 A HA -0.195 4.125 4.320 0.001 0.000 0.217 46 A C 1.869 179.552 177.584 0.165 0.000 1.181 46 A CA 1.243 53.326 52.037 0.078 0.000 0.623 46 A CB -0.857 18.168 19.000 0.041 0.000 0.818 46 A HN 0.492 nan 8.150 nan 0.000 0.443 47 W N 1.037 122.322 121.300 -0.025 0.000 2.355 47 W HA -0.126 4.534 4.660 0.001 0.000 0.309 47 W C 2.397 178.908 176.519 -0.012 0.000 1.206 47 W CA 1.558 58.895 57.345 -0.013 0.000 1.284 47 W CB -0.585 28.872 29.460 -0.005 0.000 1.145 47 W HN 0.376 nan 8.180 nan 0.000 0.502 48 R N 0.362 120.905 120.500 0.071 0.000 2.073 48 R HA -0.203 4.138 4.340 0.001 0.000 0.234 48 R C 1.856 178.143 176.300 -0.020 0.000 1.134 48 R CA 1.983 58.034 56.100 -0.082 0.000 0.952 48 R CB -0.759 29.490 30.300 -0.085 0.000 0.850 48 R HN 0.073 nan 8.270 nan 0.000 0.433 49 N N 0.642 119.355 118.700 0.022 0.000 2.223 49 N HA -0.183 4.558 4.740 0.001 0.000 0.185 49 N C 1.659 177.190 175.510 0.035 0.000 1.016 49 N CA 0.924 53.986 53.050 0.020 0.000 0.863 49 N CB -0.258 38.243 38.487 0.023 0.000 0.983 49 N HN 0.285 nan 8.380 nan 0.000 0.429 50 Q N 0.678 120.523 119.800 0.075 0.000 2.046 50 Q HA 0.010 4.351 4.340 0.001 0.000 0.200 50 Q C 2.081 178.124 176.000 0.070 0.000 0.975 50 Q CA 0.866 56.720 55.803 0.085 0.000 0.836 50 Q CB -0.288 28.533 28.738 0.139 0.000 0.896 50 Q HN 0.392 nan 8.270 nan 0.000 0.428 51 L N 0.157 121.419 121.223 0.065 0.000 2.042 51 L HA -0.196 4.144 4.340 0.001 0.000 0.210 51 L C 2.698 179.565 176.870 -0.005 0.000 1.076 51 L CA 1.293 56.144 54.840 0.018 0.000 0.749 51 L CB -0.304 41.715 42.059 -0.067 0.000 0.893 51 L HN 0.164 nan 8.230 nan 0.000 0.432 52 R N -0.237 120.255 120.500 -0.014 0.000 2.096 52 R HA -0.155 4.186 4.340 0.001 0.000 0.235 52 R C 1.844 178.142 176.300 -0.002 0.000 1.127 52 R CA 1.456 57.546 56.100 -0.016 0.000 0.968 52 R CB -0.340 29.948 30.300 -0.019 0.000 0.861 52 R HN 0.359 nan 8.270 nan 0.000 0.440 53 D N 0.365 120.769 120.400 0.008 0.000 2.178 53 D HA -0.125 4.516 4.640 0.001 0.000 0.202 53 D C 1.660 177.968 176.300 0.013 0.000 0.974 53 D CA 0.958 54.965 54.000 0.011 0.000 0.841 53 D CB -0.039 40.770 40.800 0.016 0.000 0.953 53 D HN 0.279 nan 8.370 nan 0.000 0.478 54 E N 0.228 120.439 120.200 0.018 0.000 2.107 54 E HA -0.083 4.268 4.350 0.001 0.000 0.191 54 E C 2.206 178.813 176.600 0.011 0.000 0.982 54 E CA 0.398 56.809 56.400 0.019 0.000 0.809 54 E CB 0.273 29.990 29.700 0.029 0.000 0.756 54 E HN 0.087 nan 8.360 nan 0.000 0.459 55 V N 2.009 121.924 119.914 0.001 0.000 2.427 55 V HA -0.226 3.894 4.120 0.001 0.000 0.248 55 V C 1.724 177.817 176.094 -0.001 0.000 1.051 55 V CA 1.759 64.055 62.300 -0.007 0.000 1.048 55 V CB -0.391 31.421 31.823 -0.018 0.000 0.666 55 V HN 0.161 nan 8.190 nan 0.000 0.456 56 D N 0.085 120.488 120.400 0.004 0.000 2.097 56 D HA -0.124 4.517 4.640 0.001 0.000 0.197 56 D C 2.403 178.715 176.300 0.020 0.000 0.984 56 D CA 1.143 55.149 54.000 0.009 0.000 0.826 56 D CB -0.257 40.548 40.800 0.008 0.000 0.973 56 D HN 0.392 nan 8.370 nan 0.000 0.460 57 R N 0.256 120.768 120.500 0.021 0.000 2.096 57 R HA -0.059 4.281 4.340 0.001 0.000 0.235 57 R C 2.318 178.653 176.300 0.058 0.000 1.127 57 R CA 1.307 57.425 56.100 0.030 0.000 0.968 57 R CB -0.482 29.829 30.300 0.019 0.000 0.861 57 R HN 0.142 nan 8.270 nan 0.000 0.440 58 T N 0.808 115.388 114.554 0.044 0.000 2.674 58 T HA -0.109 4.242 4.350 0.001 0.000 0.265 58 T C 2.026 176.748 174.700 0.038 0.000 1.039 58 T CA 1.387 63.514 62.100 0.045 0.000 1.150 58 T CB -0.238 68.627 68.868 -0.006 0.000 0.864 58 T HN -0.013 nan 8.240 nan 0.000 0.427 59 V N 1.420 121.345 119.914 0.018 0.000 2.332 59 V HA -0.210 3.910 4.120 0.001 0.000 0.248 59 V C 2.799 178.930 176.094 0.061 0.000 1.055 59 V CA 2.030 64.343 62.300 0.022 0.000 1.038 59 V CB -1.041 30.791 31.823 0.015 0.000 0.651 59 V HN 0.543 nan 8.190 nan 0.000 0.450 60 T N -1.748 112.848 114.554 0.071 0.000 2.746 60 T HA -0.235 4.116 4.350 0.001 0.000 0.267 60 T C 1.807 176.597 174.700 0.150 0.000 1.039 60 T CA 1.844 63.995 62.100 0.086 0.000 1.142 60 T CB -0.359 68.545 68.868 0.060 0.000 0.866 60 T HN 0.706 nan 8.240 nan 0.000 0.444 61 H N 0.002 119.092 119.070 0.033 0.000 2.357 61 H HA 0.025 4.581 4.556 0.000 0.000 0.301 61 H C 2.367 177.752 175.328 0.094 0.000 1.082 61 H CA 1.079 57.156 56.048 0.048 0.000 1.342 61 H CB -0.071 29.711 29.762 0.033 0.000 1.389 61 H HN 0.279 nan 8.280 nan 0.000 0.511 62 M N 0.409 120.067 119.600 0.097 0.000 2.149 62 M HA -0.220 4.261 4.480 0.001 0.000 0.261 62 M C 2.277 178.717 176.300 0.233 0.000 1.064 62 M CA 1.687 57.078 55.300 0.151 0.000 1.102 62 M CB -0.025 32.606 32.600 0.052 0.000 1.369 62 M HN 0.437 nan 8.290 nan 0.000 0.408 63 Q N -0.215 119.679 119.800 0.158 0.000 2.230 63 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 63 Q C 1.329 177.394 176.000 0.107 0.000 0.963 63 Q CA 0.940 56.817 55.803 0.124 0.000 0.866 63 Q CB 0.003 28.795 28.738 0.091 0.000 0.931 63 Q HN 0.454 nan 8.270 nan 0.000 0.452 64 D N 0.794 121.272 120.400 0.129 0.000 2.149 64 D HA -0.120 4.521 4.640 0.001 0.000 0.201 64 D C 1.550 177.913 176.300 0.105 0.000 0.972 64 D CA 0.908 54.978 54.000 0.116 0.000 0.835 64 D CB 0.054 40.958 40.800 0.172 0.000 0.966 64 D HN 0.270 nan 8.370 nan 0.000 0.476 65 E N 0.502 120.772 120.200 0.116 0.000 2.106 65 E HA -0.088 4.262 4.350 0.001 0.000 0.192 65 E C 2.021 178.651 176.600 0.050 0.000 0.984 65 E CA 0.889 57.334 56.400 0.074 0.000 0.806 65 E CB -0.054 29.680 29.700 0.057 0.000 0.750 65 E HN 0.195 nan 8.360 nan 0.000 0.458 66 A N 1.336 124.186 122.820 0.050 0.000 2.015 66 A HA -0.000 4.320 4.320 0.001 0.000 0.219 66 A C 2.276 179.945 177.584 0.141 0.000 1.163 66 A CA 1.497 53.558 52.037 0.041 0.000 0.646 66 A CB -0.242 18.782 19.000 0.039 0.000 0.806 66 A HN 0.269 nan 8.150 nan 0.000 0.448 67 A N -0.382 122.487 122.820 0.082 0.000 1.911 67 A HA 0.098 4.419 4.320 0.001 0.000 0.212 67 A C 0.885 178.339 177.584 -0.216 0.000 1.189 67 A CA 0.091 52.119 52.037 -0.015 0.000 0.639 67 A CB -0.133 18.841 19.000 -0.045 0.000 0.839 67 A HN 0.457 nan 8.150 nan 0.000 0.449 68 N N 0.658 119.309 118.700 -0.081 0.000 2.408 68 N HA 0.291 5.032 4.740 0.001 0.000 0.257 68 N C -1.357 174.219 175.510 0.110 0.000 1.064 68 N CA 0.157 53.138 53.050 -0.116 0.000 0.952 68 N CB 0.445 38.918 38.487 -0.024 0.000 1.093 68 N HN 0.339 nan 8.380 nan 0.000 0.490 69 F N 3.668 123.613 119.950 -0.009 0.000 2.444 69 F HA 0.243 4.770 4.527 0.000 0.000 0.360 69 F C -1.027 174.767 175.800 -0.011 0.000 1.106 69 F CA -1.776 56.214 58.000 -0.018 0.000 1.170 69 F CB 0.606 39.596 39.000 -0.017 0.000 1.113 69 F HN 0.201 nan 8.300 nan 0.000 0.521 70 P HA 0.098 nan 4.420 nan 0.000 0.274 70 P C -0.965 176.380 177.300 0.075 0.000 1.246 70 P CA -0.534 62.622 63.100 0.094 0.000 0.795 70 P CB 0.967 32.703 31.700 0.060 0.000 1.006 71 D N 1.386 121.817 120.400 0.052 0.000 2.345 71 D HA 0.082 4.722 4.640 0.001 0.000 0.247 71 D C -1.583 174.731 176.300 0.023 0.000 1.108 71 D CA -1.422 52.601 54.000 0.038 0.000 0.894 71 D CB -0.107 40.712 40.800 0.031 0.000 1.203 71 D HN 0.158 nan 8.370 nan 0.000 0.430 72 P HA -0.209 nan 4.420 nan 0.000 0.219 72 P C 1.463 178.765 177.300 0.004 0.000 1.153 72 P CA 0.889 63.990 63.100 0.002 0.000 0.865 72 P CB 0.272 31.972 31.700 -0.001 0.000 0.788 73 V N 0.139 120.058 119.914 0.009 0.000 2.427 73 V HA -0.178 3.942 4.120 0.001 0.000 0.248 73 V C 1.348 177.449 176.094 0.012 0.000 1.051 73 V CA 2.039 64.345 62.300 0.010 0.000 1.048 73 V CB -1.077 30.753 31.823 0.012 0.000 0.666 73 V HN 0.191 nan 8.190 nan 0.000 0.456 74 D N -0.671 119.739 120.400 0.017 0.000 2.358 74 D HA 0.055 4.695 4.640 0.001 0.000 0.224 74 D C 1.886 178.198 176.300 0.019 0.000 1.123 74 D CA -0.043 53.970 54.000 0.021 0.000 0.833 74 D CB 0.109 40.927 40.800 0.029 0.000 0.946 74 D HN 0.322 nan 8.370 nan 0.000 0.505 75 R N 1.005 121.510 120.500 0.009 0.000 2.092 75 R HA -0.026 4.314 4.340 0.001 0.000 0.231 75 R C 2.045 178.343 176.300 -0.003 0.000 1.119 75 R CA 1.113 57.211 56.100 -0.003 0.000 0.970 75 R CB 0.073 30.363 30.300 -0.017 0.000 0.864 75 R HN 0.098 nan 8.270 nan 0.000 0.440 76 A N 0.164 122.986 122.820 0.003 0.000 2.014 76 A HA -0.005 4.315 4.320 0.001 0.000 0.218 76 A C 2.149 179.745 177.584 0.019 0.000 1.163 76 A CA 1.384 53.426 52.037 0.008 0.000 0.652 76 A CB -0.346 18.659 19.000 0.008 0.000 0.808 76 A HN 0.454 nan 8.150 nan 0.000 0.449 77 A N -0.835 121.999 122.820 0.023 0.000 1.970 77 A HA -0.091 4.230 4.320 0.001 0.000 0.216 77 A C 2.132 179.742 177.584 0.043 0.000 1.170 77 A CA 1.506 53.562 52.037 0.033 0.000 0.645 77 A CB -0.404 18.616 19.000 0.033 0.000 0.816 77 A HN 0.624 nan 8.150 nan 0.000 0.447 78 Q N -0.328 119.495 119.800 0.039 0.000 2.083 78 Q HA -0.183 4.158 4.340 0.001 0.000 0.198 78 Q C 1.814 177.853 176.000 0.066 0.000 0.969 78 Q CA 1.662 57.493 55.803 0.047 0.000 0.838 78 Q CB -0.100 28.654 28.738 0.026 0.000 0.900 78 Q HN 0.722 nan 8.270 nan 0.000 0.436 79 E N 0.251 120.472 120.200 0.035 0.000 2.077 79 E HA -0.197 4.154 4.350 0.001 0.000 0.193 79 E C 1.973 178.640 176.600 0.113 0.000 0.989 79 E CA 1.076 57.508 56.400 0.052 0.000 0.800 79 E CB 0.058 29.762 29.700 0.007 0.000 0.746 79 E HN 0.281 nan 8.360 nan 0.000 0.452 80 E N 0.701 120.946 120.200 0.074 0.000 2.051 80 E HA -0.240 4.110 4.350 0.001 0.000 0.192 80 E C 1.962 178.605 176.600 0.073 0.000 0.991 80 E CA 1.121 57.560 56.400 0.065 0.000 0.799 80 E CB 0.026 29.753 29.700 0.044 0.000 0.748 80 E HN 0.292 nan 8.360 nan 0.000 0.449 81 E N -0.869 119.378 120.200 0.078 0.000 2.208 81 E HA -0.145 4.205 4.350 0.001 0.000 0.193 81 E C 1.985 178.621 176.600 0.061 0.000 0.988 81 E CA 0.406 56.843 56.400 0.063 0.000 0.828 81 E CB -0.192 29.546 29.700 0.064 0.000 0.763 81 E HN 0.162 nan 8.360 nan 0.000 0.478 82 F N 1.121 121.040 119.950 -0.051 0.000 2.146 82 F HA -0.167 4.360 4.527 0.000 0.000 0.298 82 F C 2.384 178.160 175.800 -0.039 0.000 1.096 82 F CA 1.717 59.676 58.000 -0.068 0.000 1.275 82 F CB -0.265 38.699 39.000 -0.061 0.000 1.008 82 F HN 0.062 nan 8.300 nan 0.000 0.480 83 S N 0.790 116.560 115.700 0.117 0.000 2.383 83 S HA -0.190 4.281 4.470 0.001 0.000 0.227 83 S C 2.111 176.675 174.600 -0.059 0.000 1.026 83 S CA 1.427 59.644 58.200 0.028 0.000 0.981 83 S CB -1.119 62.130 63.200 0.081 0.000 0.818 83 S HN 0.468 nan 8.310 nan 0.000 0.472 84 L N 1.436 122.638 121.223 -0.036 0.000 2.017 84 L HA -0.119 4.221 4.340 0.001 0.000 0.208 84 L C 2.977 179.798 176.870 -0.080 0.000 1.073 84 L CA 1.700 56.517 54.840 -0.038 0.000 0.745 84 L CB -0.754 41.300 42.059 -0.009 0.000 0.894 84 L HN 0.395 nan 8.230 nan 0.000 0.432 85 E N 0.037 120.157 120.200 -0.133 0.000 2.038 85 E HA -0.282 4.069 4.350 0.001 0.000 0.195 85 E C 2.133 178.607 176.600 -0.209 0.000 1.000 85 E CA 1.297 57.595 56.400 -0.169 0.000 0.803 85 E CB -0.240 29.306 29.700 -0.256 0.000 0.750 85 E HN 0.221 nan 8.360 nan 0.000 0.448 86 L N 1.459 122.490 121.223 -0.321 0.000 1.989 86 L HA -0.214 4.126 4.340 0.001 0.000 0.211 86 L C 2.234 179.023 176.870 -0.135 0.000 1.071 86 L CA 1.785 56.463 54.840 -0.271 0.000 0.749 86 L CB -0.338 41.534 42.059 -0.312 0.000 0.890 86 L HN -0.022 nan 8.230 nan 0.000 0.431 87 R N -0.221 120.220 120.500 -0.098 0.000 2.080 87 R HA -0.171 4.169 4.340 0.001 0.000 0.236 87 R C 2.188 178.460 176.300 -0.046 0.000 1.137 87 R CA 1.493 57.560 56.100 -0.054 0.000 0.943 87 R CB -1.793 28.487 30.300 -0.033 0.000 0.846 87 R HN 0.546 nan 8.270 nan 0.000 0.431 88 N N 1.107 119.778 118.700 -0.047 0.000 2.043 88 N HA -0.196 4.545 4.740 0.001 0.000 0.193 88 N C 1.864 177.353 175.510 -0.035 0.000 1.037 88 N CA 1.189 54.220 53.050 -0.031 0.000 0.851 88 N CB -0.103 38.370 38.487 -0.023 0.000 1.027 88 N HN 0.216 nan 8.380 nan 0.000 0.422 89 R N 0.829 121.295 120.500 -0.056 0.000 2.113 89 R HA -0.157 4.184 4.340 0.001 0.000 0.244 89 R C 1.083 177.355 176.300 -0.047 0.000 1.142 89 R CA 1.953 58.020 56.100 -0.054 0.000 0.953 89 R CB -0.275 29.976 30.300 -0.081 0.000 0.860 89 R HN 0.270 nan 8.270 nan 0.000 0.438 90 D N -0.226 120.145 120.400 -0.049 0.000 2.219 90 D HA -0.123 4.518 4.640 0.001 0.000 0.205 90 D C 2.027 178.307 176.300 -0.034 0.000 0.970 90 D CA 0.923 54.899 54.000 -0.040 0.000 0.851 90 D CB -0.103 40.675 40.800 -0.037 0.000 0.943 90 D HN 0.341 nan 8.370 nan 0.000 0.488 91 R N 0.641 121.123 120.500 -0.029 0.000 2.073 91 R HA -0.030 4.310 4.340 0.001 0.000 0.229 91 R C 2.176 178.458 176.300 -0.030 0.000 1.120 91 R CA 0.752 56.839 56.100 -0.022 0.000 0.967 91 R CB -0.014 30.280 30.300 -0.009 0.000 0.862 91 R HN 0.255 nan 8.270 nan 0.000 0.436 92 E N 0.333 120.515 120.200 -0.030 0.000 2.110 92 E HA -0.187 4.164 4.350 0.001 0.000 0.193 92 E C 2.031 178.590 176.600 -0.070 0.000 0.988 92 E CA 1.007 57.382 56.400 -0.042 0.000 0.804 92 E CB 0.013 29.698 29.700 -0.026 0.000 0.745 92 E HN 0.282 nan 8.360 nan 0.000 0.458 93 R N 0.874 121.340 120.500 -0.057 0.000 2.120 93 R HA -0.093 4.247 4.340 0.001 0.000 0.234 93 R C 2.223 178.480 176.300 -0.072 0.000 1.123 93 R CA 1.049 57.111 56.100 -0.062 0.000 0.975 93 R CB -0.096 30.176 30.300 -0.047 0.000 0.866 93 R HN 0.060 nan 8.270 nan 0.000 0.446 94 K N 0.666 121.027 120.400 -0.064 0.000 2.062 94 K HA -0.070 4.250 4.320 0.001 0.000 0.205 94 K C 2.152 178.694 176.600 -0.096 0.000 1.051 94 K CA 0.856 57.105 56.287 -0.064 0.000 0.941 94 K CB -0.141 32.333 32.500 -0.044 0.000 0.719 94 K HN 0.159 nan 8.250 nan 0.000 0.440 95 L N 1.203 122.355 121.223 -0.118 0.000 2.017 95 L HA -0.195 4.145 4.340 0.001 0.000 0.208 95 L C 2.299 178.992 176.870 -0.295 0.000 1.073 95 L CA 1.225 55.944 54.840 -0.202 0.000 0.745 95 L CB -0.197 41.740 42.059 -0.202 0.000 0.894 95 L HN 0.190 nan 8.230 nan 0.000 0.432 96 I N -0.431 119.994 120.570 -0.242 0.000 2.286 96 I HA -0.305 3.866 4.170 0.001 0.000 0.248 96 I C 2.372 178.380 176.117 -0.182 0.000 1.115 96 I CA 1.010 62.167 61.300 -0.237 0.000 1.392 96 I CB -0.304 37.601 38.000 -0.159 0.000 1.065 96 I HN 0.206 nan 8.210 nan 0.000 0.418 97 K N 0.570 120.890 120.400 -0.133 0.000 2.148 97 K HA -0.116 4.205 4.320 0.001 0.000 0.204 97 K C 2.021 178.561 176.600 -0.099 0.000 1.050 97 K CA 0.898 57.127 56.287 -0.097 0.000 0.942 97 K CB -0.338 32.120 32.500 -0.070 0.000 0.724 97 K HN 0.170 nan 8.250 nan 0.000 0.446 98 K N 1.337 121.663 120.400 -0.124 0.000 2.057 98 K HA 0.043 4.363 4.320 0.001 0.000 0.206 98 K C 2.166 178.690 176.600 -0.127 0.000 1.050 98 K CA 0.762 56.985 56.287 -0.108 0.000 0.935 98 K CB -0.242 32.189 32.500 -0.114 0.000 0.715 98 K HN 0.114 nan 8.250 nan 0.000 0.439 99 I N 1.024 121.460 120.570 -0.223 0.000 2.226 99 I HA -0.281 3.889 4.170 0.001 0.000 0.245 99 I C 2.022 178.063 176.117 -0.125 0.000 1.100 99 I CA 1.360 62.526 61.300 -0.222 0.000 1.374 99 I CB -0.311 37.460 38.000 -0.382 0.000 1.057 99 I HN 0.213 nan 8.210 nan 0.000 0.413 100 E N 1.115 121.244 120.200 -0.118 0.000 2.085 100 E HA -0.269 4.082 4.350 0.001 0.000 0.194 100 E C 2.192 178.759 176.600 -0.055 0.000 0.994 100 E CA 1.202 57.555 56.400 -0.079 0.000 0.801 100 E CB -0.211 29.446 29.700 -0.071 0.000 0.743 100 E HN 0.373 nan 8.360 nan 0.000 0.453 101 K N 1.143 121.513 120.400 -0.049 0.000 2.057 101 K HA -0.121 4.199 4.320 0.001 0.000 0.207 101 K C 1.853 178.451 176.600 -0.003 0.000 1.049 101 K CA 1.696 57.970 56.287 -0.022 0.000 0.931 101 K CB -0.442 32.048 32.500 -0.016 0.000 0.714 101 K HN 0.020 nan 8.250 nan 0.000 0.440 102 T N 2.204 116.755 114.554 -0.004 0.000 2.867 102 T HA 0.020 4.370 4.350 0.001 0.000 0.268 102 T C 1.897 176.571 174.700 -0.043 0.000 1.057 102 T CA 0.927 63.046 62.100 0.031 0.000 1.136 102 T CB -0.049 68.859 68.868 0.066 0.000 0.874 102 T HN 0.159 nan 8.240 nan 0.000 0.466 103 L N 0.411 121.591 121.223 -0.073 0.000 2.275 103 L HA -0.032 4.309 4.340 0.001 0.000 0.215 103 L C 2.433 179.261 176.870 -0.070 0.000 1.119 103 L CA 1.160 55.938 54.840 -0.102 0.000 0.790 103 L CB -0.290 41.721 42.059 -0.080 0.000 0.919 103 L HN 0.240 nan 8.230 nan 0.000 0.443 104 K N -0.372 120.008 120.400 -0.034 0.000 2.243 104 K HA -0.102 4.218 4.320 0.001 0.000 0.201 104 K C 1.989 178.595 176.600 0.011 0.000 1.051 104 K CA 0.503 56.782 56.287 -0.013 0.000 0.970 104 K CB 0.108 32.604 32.500 -0.007 0.000 0.755 104 K HN 0.165 nan 8.250 nan 0.000 0.465 105 K N 0.913 121.334 120.400 0.035 0.000 2.097 105 K HA -0.069 4.252 4.320 0.001 0.000 0.205 105 K C 1.964 178.630 176.600 0.111 0.000 1.050 105 K CA 0.748 57.096 56.287 0.101 0.000 0.938 105 K CB 0.148 32.761 32.500 0.189 0.000 0.718 105 K HN -0.083 nan 8.250 nan 0.000 0.442 106 V N 1.299 121.214 119.914 0.001 0.000 2.270 106 V HA -0.215 3.906 4.120 0.001 0.000 0.245 106 V C 2.219 178.310 176.094 -0.005 0.000 1.043 106 V CA 1.667 63.929 62.300 -0.063 0.000 1.014 106 V CB -0.319 31.336 31.823 -0.281 0.000 0.645 106 V HN 0.370 nan 8.190 nan 0.000 0.447 107 E N -0.012 120.176 120.200 -0.020 0.000 2.118 107 E HA -0.293 4.057 4.350 0.001 0.000 0.195 107 E C 1.796 178.406 176.600 0.016 0.000 0.992 107 E CA 1.726 58.123 56.400 -0.006 0.000 0.804 107 E CB -0.133 29.559 29.700 -0.013 0.000 0.741 107 E HN 0.693 nan 8.360 nan 0.000 0.458 108 D N 0.102 120.520 120.400 0.029 0.000 2.349 108 D HA -0.089 4.551 4.640 0.001 0.000 0.224 108 D C -0.166 176.167 176.300 0.054 0.000 1.029 108 D CA 0.375 54.397 54.000 0.036 0.000 0.879 108 D CB 0.034 40.856 40.800 0.036 0.000 0.906 108 D HN 0.099 nan 8.370 nan 0.000 0.528 109 E N -0.530 119.716 120.200 0.077 0.000 2.513 109 E HA -0.220 4.130 4.350 0.001 0.000 0.257 109 E C -0.669 176.008 176.600 0.128 0.000 1.098 109 E CA 0.672 57.136 56.400 0.106 0.000 0.752 109 E CB -1.276 28.468 29.700 0.074 0.000 1.324 109 E HN 0.419 nan 8.360 nan 0.000 0.403 110 D N -0.369 120.123 120.400 0.153 0.000 2.696 110 D HA 0.177 4.817 4.640 0.001 0.000 0.269 110 D C -0.662 175.783 176.300 0.240 0.000 1.319 110 D CA -0.160 53.926 54.000 0.144 0.000 0.826 110 D CB 0.265 41.117 40.800 0.087 0.000 1.086 110 D HN 0.143 nan 8.370 nan 0.000 0.481 111 F N 0.201 120.220 119.950 0.114 0.000 2.422 111 F HA 0.567 5.095 4.527 0.001 0.000 0.333 111 F C 1.420 177.281 175.800 0.101 0.000 1.095 111 F CA 0.072 58.116 58.000 0.074 0.000 1.038 111 F CB 1.522 40.525 39.000 0.005 0.000 1.156 111 F HN 0.125 nan 8.300 nan 0.000 0.483 112 G N 2.843 111.081 108.800 -0.936 0.000 2.179 112 G HA2 -0.238 3.722 3.960 0.001 0.000 0.220 112 G HA3 -0.238 3.722 3.960 0.001 0.000 0.220 112 G C -0.770 173.853 174.900 -0.461 0.000 0.990 112 G CA -0.043 44.562 45.100 -0.825 0.000 0.646 112 G HN 0.677 nan 8.290 nan 0.000 0.517 113 Y N -0.392 119.823 120.300 -0.143 0.000 2.562 113 Y HA 0.664 5.214 4.550 0.001 0.000 0.343 113 Y C 1.069 176.917 175.900 -0.086 0.000 1.025 113 Y CA -1.065 56.989 58.100 -0.078 0.000 1.082 113 Y CB 1.196 39.637 38.460 -0.031 0.000 1.264 113 Y HN 0.375 nan 8.280 nan 0.000 0.478 114 C N 3.045 122.392 119.300 0.078 0.000 2.653 114 C HA 0.073 4.534 4.460 0.001 0.000 0.421 114 C C 1.517 176.535 174.990 0.046 0.000 1.334 114 C CA -0.148 58.888 59.018 0.029 0.000 1.885 114 C CB -0.273 27.473 27.740 0.009 0.000 2.645 114 C HN 0.926 nan 8.230 nan 0.000 0.601 115 E N 2.536 122.753 120.200 0.027 0.000 2.285 115 E HA -0.090 4.261 4.350 0.001 0.000 0.194 115 E C 2.120 178.729 176.600 0.015 0.000 0.997 115 E CA 1.067 57.481 56.400 0.024 0.000 0.845 115 E CB -0.050 29.663 29.700 0.021 0.000 0.782 115 E HN 0.814 nan 8.360 nan 0.000 0.491 116 S N 0.474 116.181 115.700 0.012 0.000 2.341 116 S HA -0.048 4.423 4.470 0.001 0.000 0.216 116 S C 1.252 175.855 174.600 0.005 0.000 1.034 116 S CA 0.742 58.946 58.200 0.006 0.000 0.964 116 S CB -0.009 63.193 63.200 0.004 0.000 0.882 116 S HN 0.456 nan 8.310 nan 0.000 0.469 117 C N 0.571 119.876 119.300 0.007 0.000 2.454 117 C HA 0.889 5.350 4.460 0.001 0.000 0.336 117 C C 1.922 176.924 174.990 0.019 0.000 1.189 117 C CA -0.365 58.657 59.018 0.006 0.000 1.877 117 C CB 0.514 28.255 27.740 0.002 0.000 2.348 117 C HN 0.491 nan 8.230 nan 0.000 0.508 118 G N 1.421 110.230 108.800 0.016 0.000 2.586 118 G HA2 0.098 4.058 3.960 0.001 0.000 0.215 118 G HA3 0.098 4.058 3.960 0.001 0.000 0.215 118 G C 0.633 175.605 174.900 0.119 0.000 1.128 118 G CA 0.441 45.560 45.100 0.031 0.000 0.774 118 G HN 0.876 nan 8.290 nan 0.000 0.543 119 V N 1.163 121.120 119.914 0.071 0.000 2.975 119 V HA -0.066 4.055 4.120 0.001 0.000 0.300 119 V C 0.531 176.649 176.094 0.041 0.000 1.186 119 V CA 0.438 62.765 62.300 0.045 0.000 1.311 119 V CB 0.523 32.336 31.823 -0.017 0.000 0.917 119 V HN 0.543 nan 8.190 nan 0.000 0.512 120 E N 4.339 124.448 120.200 -0.151 0.000 2.331 120 E HA 0.450 4.801 4.350 0.001 0.000 0.272 120 E C -0.666 175.704 176.600 -0.383 0.000 1.036 120 E CA -0.447 55.614 56.400 -0.563 0.000 0.864 120 E CB 1.083 30.091 29.700 -1.153 0.000 1.035 120 E HN 0.484 nan 8.360 nan 0.000 0.408 121 I N 1.688 122.060 120.570 -0.330 0.000 2.440 121 I HA 0.192 4.362 4.170 0.001 0.000 0.294 121 I C 1.100 177.129 176.117 -0.146 0.000 0.995 121 I CA -0.606 60.576 61.300 -0.197 0.000 1.306 121 I CB 1.009 38.895 38.000 -0.190 0.000 1.407 121 I HN 0.580 nan 8.210 nan 0.000 0.501 122 G N 4.640 113.389 108.800 -0.085 0.000 2.464 122 G HA2 0.074 4.034 3.960 0.001 0.000 0.231 122 G HA3 0.074 4.034 3.960 0.001 0.000 0.231 122 G C 0.891 175.836 174.900 0.076 0.000 1.267 122 G CA -0.213 44.884 45.100 -0.005 0.000 0.863 122 G HN 0.705 nan 8.290 nan 0.000 0.559 123 I N 0.923 121.612 120.570 0.199 0.000 2.202 123 I HA -0.128 4.042 4.170 0.001 0.000 0.242 123 I C 2.890 179.211 176.117 0.340 0.000 1.091 123 I CA 1.175 62.680 61.300 0.341 0.000 1.368 123 I CB -0.178 38.057 38.000 0.393 0.000 1.058 123 I HN 0.624 nan 8.210 nan 0.000 0.410 124 R N 1.047 121.676 120.500 0.216 0.000 2.148 124 R HA -0.161 4.179 4.340 0.001 0.000 0.227 124 R C 2.425 178.806 176.300 0.135 0.000 1.103 124 R CA 1.157 57.360 56.100 0.173 0.000 0.983 124 R CB -0.105 30.259 30.300 0.107 0.000 0.874 124 R HN 0.228 nan 8.270 nan 0.000 0.451 125 R N 0.192 120.748 120.500 0.093 0.000 2.090 125 R HA -0.017 4.323 4.340 0.001 0.000 0.228 125 R C 2.150 178.482 176.300 0.053 0.000 1.110 125 R CA 0.973 57.102 56.100 0.049 0.000 0.973 125 R CB -0.103 30.202 30.300 0.008 0.000 0.869 125 R HN 0.259 nan 8.270 nan 0.000 0.440 126 L N 0.510 121.759 121.223 0.043 0.000 2.217 126 L HA -0.098 4.242 4.340 0.001 0.000 0.211 126 L C 1.855 178.876 176.870 0.251 0.000 1.107 126 L CA 1.164 56.002 54.840 -0.003 0.000 0.783 126 L CB -0.174 41.620 42.059 -0.442 0.000 0.919 126 L HN 0.308 nan 8.230 nan 0.000 0.442 127 E N -0.172 120.253 120.200 0.375 0.000 2.208 127 E HA -0.144 4.206 4.350 0.001 0.000 0.193 127 E C 2.173 178.845 176.600 0.120 0.000 0.988 127 E CA 0.879 57.482 56.400 0.339 0.000 0.828 127 E CB 0.064 29.941 29.700 0.294 0.000 0.763 127 E HN 0.497 nan 8.360 nan 0.000 0.478 128 A N 1.420 124.290 122.820 0.082 0.000 1.855 128 A HA -0.030 4.290 4.320 0.001 0.000 0.213 128 A C 1.680 179.245 177.584 -0.031 0.000 1.195 128 A CA 0.691 52.732 52.037 0.007 0.000 0.610 128 A CB 0.119 19.130 19.000 0.019 0.000 0.837 128 A HN 0.009 nan 8.150 nan 0.000 0.444 129 R N 0.059 120.576 120.500 0.028 0.000 2.513 129 R HA 0.239 4.579 4.340 0.001 0.000 0.283 129 R C -2.430 173.958 176.300 0.147 0.000 1.535 129 R CA -1.601 54.541 56.100 0.069 0.000 1.315 129 R CB 1.199 31.552 30.300 0.090 0.000 1.163 129 R HN 0.177 nan 8.270 nan 0.000 0.573 130 P HA -0.113 nan 4.420 nan 0.000 0.226 130 P C 0.742 178.261 177.300 0.365 0.000 1.146 130 P CA 1.182 64.475 63.100 0.322 0.000 0.773 130 P CB 0.234 32.183 31.700 0.416 0.000 0.772 131 T N -3.936 110.825 114.554 0.345 0.000 3.107 131 T HA 0.406 4.756 4.350 0.001 0.000 0.249 131 T C 0.959 175.752 174.700 0.156 0.000 1.096 131 T CA -0.286 61.966 62.100 0.253 0.000 1.012 131 T CB -0.524 68.481 68.868 0.229 0.000 0.977 131 T HN 0.075 nan 8.240 nan 0.000 0.527 132 A N 1.593 124.481 122.820 0.113 0.000 2.546 132 A HA 0.242 4.563 4.320 0.001 0.000 0.243 132 A C 0.953 178.545 177.584 0.014 0.000 1.063 132 A CA -0.123 51.940 52.037 0.043 0.000 0.757 132 A CB 0.076 19.076 19.000 -0.000 0.000 0.991 132 A HN 0.358 nan 8.150 nan 0.000 0.503 133 D N 1.139 121.551 120.400 0.019 0.000 2.380 133 D HA 0.214 4.855 4.640 0.001 0.000 0.212 133 D C 0.362 176.663 176.300 0.002 0.000 1.021 133 D CA 0.784 54.793 54.000 0.015 0.000 0.884 133 D CB 0.200 41.016 40.800 0.025 0.000 1.001 133 D HN 0.548 nan 8.370 nan 0.000 0.506 134 L N 0.451 121.672 121.223 -0.003 0.000 2.301 134 L HA 0.469 4.810 4.340 0.001 0.000 0.264 134 L C 0.294 177.152 176.870 -0.020 0.000 1.016 134 L CA -1.235 53.601 54.840 -0.007 0.000 0.821 134 L CB 2.162 44.221 42.059 0.000 0.000 1.346 134 L HN -0.008 nan 8.230 nan 0.000 0.429 135 C N -1.157 118.130 119.300 -0.022 0.000 2.347 135 C HA 0.465 4.926 4.460 0.001 0.000 0.366 135 C C 1.856 176.833 174.990 -0.021 0.000 1.241 135 C CA -0.743 58.255 59.018 -0.032 0.000 2.360 135 C CB 0.327 28.044 27.740 -0.038 0.000 2.290 135 C HN 0.831 nan 8.230 nan 0.000 0.587 136 I N 0.969 121.526 120.570 -0.021 0.000 2.264 136 I HA -0.176 3.995 4.170 0.001 0.000 0.248 136 I C 1.988 178.099 176.117 -0.010 0.000 1.111 136 I CA 1.799 63.091 61.300 -0.013 0.000 1.382 136 I CB -0.513 37.480 38.000 -0.012 0.000 1.060 136 I HN 0.734 nan 8.210 nan 0.000 0.418 137 D N 0.577 120.969 120.400 -0.014 0.000 2.097 137 D HA -0.145 4.495 4.640 0.001 0.000 0.197 137 D C 2.291 178.586 176.300 -0.007 0.000 0.984 137 D CA 1.334 55.328 54.000 -0.011 0.000 0.826 137 D CB -0.395 40.397 40.800 -0.013 0.000 0.973 137 D HN 0.364 nan 8.370 nan 0.000 0.460 138 C N 0.757 120.053 119.300 -0.008 0.000 2.440 138 C HA -0.050 4.411 4.460 0.001 0.000 0.278 138 C C 2.551 177.540 174.990 -0.002 0.000 1.295 138 C CA 0.171 59.186 59.018 -0.004 0.000 1.738 138 C CB -0.539 27.199 27.740 -0.003 0.000 1.987 138 C HN 0.340 nan 8.230 nan 0.000 0.492 139 K N 0.581 120.979 120.400 -0.002 0.000 2.026 139 K HA -0.157 4.163 4.320 0.001 0.000 0.208 139 K C 1.930 178.531 176.600 0.002 0.000 1.048 139 K CA 1.909 58.197 56.287 0.001 0.000 0.929 139 K CB -0.221 32.279 32.500 0.001 0.000 0.713 139 K HN 0.439 nan 8.250 nan 0.000 0.439 140 T N 1.625 116.179 114.554 -0.000 0.000 2.737 140 T HA -0.140 4.210 4.350 0.001 0.000 0.265 140 T C 1.672 176.372 174.700 0.000 0.000 1.038 140 T CA 1.128 63.228 62.100 0.000 0.000 1.144 140 T CB -0.209 68.658 68.868 -0.001 0.000 0.866 140 T HN 0.113 nan 8.240 nan 0.000 0.434 141 L N 1.392 122.615 121.223 -0.001 0.000 2.042 141 L HA -0.014 4.326 4.340 0.001 0.000 0.210 141 L C 2.633 179.503 176.870 0.001 0.000 1.076 141 L CA 1.800 56.640 54.840 -0.001 0.000 0.749 141 L CB -0.943 41.115 42.059 -0.002 0.000 0.893 141 L HN 0.248 nan 8.230 nan 0.000 0.432 142 A N -0.836 121.985 122.820 0.001 0.000 1.902 142 A HA -0.233 4.088 4.320 0.001 0.000 0.217 142 A C 2.127 179.712 177.584 0.003 0.000 1.181 142 A CA 1.846 53.884 52.037 0.002 0.000 0.623 142 A CB -0.606 18.396 19.000 0.003 0.000 0.818 142 A HN 0.619 nan 8.150 nan 0.000 0.443 143 E N -0.270 119.932 120.200 0.003 0.000 2.106 143 E HA -0.142 4.209 4.350 0.001 0.000 0.192 143 E C 1.837 178.439 176.600 0.003 0.000 0.984 143 E CA 1.013 57.415 56.400 0.004 0.000 0.806 143 E CB -0.231 29.472 29.700 0.004 0.000 0.750 143 E HN 0.568 nan 8.360 nan 0.000 0.458 144 I N 1.086 121.657 120.570 0.002 0.000 2.233 144 I HA -0.190 3.980 4.170 0.001 0.000 0.243 144 I C 2.355 178.473 176.117 0.002 0.000 1.093 144 I CA 1.223 62.524 61.300 0.002 0.000 1.380 144 I CB -1.018 36.983 38.000 0.001 0.000 1.067 144 I HN 0.079 nan 8.210 nan 0.000 0.413 145 R N 0.454 120.955 120.500 0.001 0.000 2.103 145 R HA -0.203 4.137 4.340 0.001 0.000 0.242 145 R C 2.235 178.536 176.300 0.002 0.000 1.142 145 R CA 1.241 57.342 56.100 0.001 0.000 0.960 145 R CB -0.290 30.011 30.300 0.001 0.000 0.858 145 R HN 0.376 nan 8.270 nan 0.000 0.439 146 E N 1.447 121.648 120.200 0.003 0.000 2.035 146 E HA -0.230 4.120 4.350 0.001 0.000 0.204 146 E C 1.761 178.363 176.600 0.003 0.000 1.025 146 E CA 1.711 58.112 56.400 0.003 0.000 0.835 146 E CB -0.027 29.676 29.700 0.004 0.000 0.764 146 E HN 0.296 nan 8.360 nan 0.000 0.457 147 K N -0.013 120.388 120.400 0.003 0.000 2.160 147 K HA -0.211 4.109 4.320 0.001 0.000 0.206 147 K C 2.329 178.930 176.600 0.002 0.000 1.047 147 K CA 1.477 57.766 56.287 0.003 0.000 0.930 147 K CB -0.093 32.408 32.500 0.003 0.000 0.720 147 K HN 0.060 nan 8.250 nan 0.000 0.450 148 Q N -0.283 119.519 119.800 0.002 0.000 2.165 148 Q HA 0.132 4.473 4.340 0.001 0.000 0.197 148 Q C 1.948 177.949 176.000 0.001 0.000 0.952 148 Q CA 0.900 56.704 55.803 0.001 0.000 0.848 148 Q CB 0.206 28.945 28.738 0.001 0.000 0.931 148 Q HN 0.174 nan 8.270 nan 0.000 0.470 149 M N -0.473 119.128 119.600 0.002 0.000 2.394 149 M HA 0.055 4.536 4.480 0.001 0.000 0.264 149 M C 1.650 177.951 176.300 0.002 0.000 1.073 149 M CA 0.989 56.289 55.300 0.002 0.000 1.111 149 M CB -0.479 32.122 32.600 0.002 0.000 1.401 149 M HN 0.247 nan 8.290 nan 0.000 0.448 150 A N 0.338 123.159 122.820 0.002 0.000 1.908 150 A HA 0.354 4.674 4.320 0.001 0.000 0.217 150 A C 1.528 179.113 177.584 0.002 0.000 1.378 150 A CA 0.863 52.901 52.037 0.002 0.000 0.613 150 A CB -1.351 17.651 19.000 0.003 0.000 1.053 150 A HN 0.413 nan 8.150 nan 0.000 0.484 151 G N 0.000 108.801 108.800 0.002 0.000 5.446 151 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 151 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 151 G CA 0.000 45.101 45.100 0.002 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925