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 1s72_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 1 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 2 W N 3.359 124.658 121.300 -0.001 0.000 2.251 2 W HA 0.585 5.245 4.660 0.000 0.000 0.329 2 W C -0.743 175.774 176.519 -0.004 0.000 1.234 2 W CA -0.420 56.925 57.345 -0.000 0.000 1.228 2 W CB 0.035 29.494 29.460 -0.000 0.000 1.135 2 W HN 0.496 nan 8.180 nan 0.000 0.576 3 D N 1.574 122.123 120.400 0.248 0.000 2.253 3 D HA 0.153 4.793 4.640 0.000 0.000 0.249 3 D C 1.193 177.672 176.300 0.297 0.000 1.049 3 D CA -0.497 53.578 54.000 0.125 0.000 0.929 3 D CB 2.924 43.778 40.800 0.090 0.000 1.176 3 D HN 0.100 nan 8.370 nan 0.000 0.437 4 V N 1.544 121.556 119.914 0.164 0.000 2.244 4 V HA -0.115 4.005 4.120 0.000 0.000 0.244 4 V C 1.289 177.466 176.094 0.138 0.000 1.042 4 V CA 1.023 63.462 62.300 0.232 0.000 1.006 4 V CB -0.172 31.707 31.823 0.094 0.000 0.641 4 V HN 0.477 nan 8.190 nan 0.000 0.446 5 I N 0.287 120.892 120.570 0.059 0.000 2.474 5 I HA 0.115 4.285 4.170 0.000 0.000 0.287 5 I C 1.146 177.316 176.117 0.088 0.000 1.048 5 I CA 0.282 61.603 61.300 0.036 0.000 1.383 5 I CB 1.013 39.008 38.000 -0.009 0.000 1.412 5 I HN 0.134 nan 8.210 nan 0.000 0.531 6 K N 3.545 123.985 120.400 0.066 0.000 2.240 6 K HA 0.160 4.480 4.320 0.000 0.000 0.202 6 K C -0.564 176.137 176.600 0.168 0.000 1.053 6 K CA 0.327 56.653 56.287 0.064 0.000 0.973 6 K CB 0.414 32.879 32.500 -0.058 0.000 0.924 6 K HN 0.830 nan 8.250 nan 0.000 0.477 7 H N -2.942 116.262 119.070 0.222 0.000 2.938 7 H HA 0.245 4.801 4.556 0.000 0.000 0.273 7 H C -3.337 172.137 175.328 0.244 0.000 1.380 7 H CA -1.832 54.348 56.048 0.221 0.000 1.314 7 H CB 0.145 29.985 29.762 0.130 0.000 1.880 7 H HN -0.239 nan 8.280 nan 0.000 0.489 8 P HA 0.088 nan 4.420 nan 0.000 0.271 8 P C -0.613 176.787 177.300 0.166 0.000 1.216 8 P CA 0.020 63.138 63.100 0.030 0.000 0.771 8 P CB 0.303 31.956 31.700 -0.080 0.000 0.864 9 H N 3.543 122.573 119.070 -0.067 0.000 2.820 9 H HA 0.284 4.840 4.556 0.000 0.000 0.278 9 H C -0.974 174.314 175.328 -0.066 0.000 1.142 9 H CA -0.375 55.678 56.048 0.009 0.000 1.346 9 H CB 0.469 30.217 29.762 -0.023 0.000 1.438 9 H HN 0.120 nan 8.280 nan 0.000 0.473 10 V N 6.673 126.415 119.914 -0.286 0.000 2.334 10 V HA 0.453 4.573 4.120 0.000 0.000 0.281 10 V C -0.561 175.367 176.094 -0.276 0.000 1.016 10 V CA 0.099 62.261 62.300 -0.231 0.000 0.832 10 V CB 1.129 32.863 31.823 -0.148 0.000 0.999 10 V HN 0.960 nan 8.190 nan 0.000 0.439 11 T N 1.445 115.870 114.554 -0.216 0.000 2.816 11 T HA 0.515 4.865 4.350 0.000 0.000 0.299 11 T C 0.613 175.254 174.700 -0.098 0.000 1.230 11 T CA -0.108 61.898 62.100 -0.157 0.000 1.007 11 T CB 1.720 70.502 68.868 -0.143 0.000 1.289 11 T HN 0.472 nan 8.240 nan 0.000 0.508 12 E N 0.872 121.026 120.200 -0.077 0.000 2.086 12 E HA -0.178 4.172 4.350 0.000 0.000 0.200 12 E C 1.903 178.453 176.600 -0.083 0.000 1.012 12 E CA 1.724 58.079 56.400 -0.076 0.000 0.812 12 E CB -0.187 29.480 29.700 -0.056 0.000 0.743 12 E HN 0.731 nan 8.360 nan 0.000 0.453 13 K N 0.426 120.796 120.400 -0.050 0.000 2.097 13 K HA -0.096 4.224 4.320 0.000 0.000 0.206 13 K C 2.111 178.677 176.600 -0.056 0.000 1.049 13 K CA 1.204 57.464 56.287 -0.044 0.000 0.933 13 K CB -0.164 32.334 32.500 -0.003 0.000 0.717 13 K HN 0.186 nan 8.250 nan 0.000 0.442 14 A N 0.721 123.518 122.820 -0.038 0.000 2.015 14 A HA -0.125 4.195 4.320 0.000 0.000 0.219 14 A C 2.005 179.524 177.584 -0.108 0.000 1.163 14 A CA 1.166 53.174 52.037 -0.048 0.000 0.646 14 A CB -0.307 18.680 19.000 -0.022 0.000 0.806 14 A HN 0.255 nan 8.150 nan 0.000 0.448 15 M N 0.296 119.817 119.600 -0.133 0.000 2.099 15 M HA -0.077 4.403 4.480 0.000 0.000 0.262 15 M C 1.627 177.768 176.300 -0.265 0.000 1.067 15 M CA 1.110 56.306 55.300 -0.172 0.000 1.124 15 M CB -1.695 30.808 32.600 -0.162 0.000 1.353 15 M HN 0.385 nan 8.290 nan 0.000 0.410 16 N N 1.042 119.553 118.700 -0.315 0.000 2.149 16 N HA -0.162 4.578 4.740 0.000 0.000 0.188 16 N C 1.257 176.564 175.510 -0.339 0.000 1.019 16 N CA 1.417 54.152 53.050 -0.525 0.000 0.857 16 N CB -0.431 37.840 38.487 -0.360 0.000 0.997 16 N HN 0.342 nan 8.380 nan 0.000 0.426 17 D N 0.518 120.821 120.400 -0.162 0.000 2.144 17 D HA -0.074 4.566 4.640 0.000 0.000 0.200 17 D C 1.969 178.234 176.300 -0.058 0.000 0.978 17 D CA 0.492 54.452 54.000 -0.068 0.000 0.833 17 D CB -0.096 40.677 40.800 -0.045 0.000 0.961 17 D HN 0.240 nan 8.370 nan 0.000 0.470 18 M N 0.280 119.821 119.600 -0.099 0.000 2.077 18 M HA -0.144 4.336 4.480 0.000 0.000 0.261 18 M C 0.936 177.212 176.300 -0.040 0.000 1.070 18 M CA 1.585 56.841 55.300 -0.073 0.000 1.125 18 M CB 0.146 32.687 32.600 -0.099 0.000 1.339 18 M HN -0.159 nan 8.290 nan 0.000 0.409 19 D N -0.218 120.121 120.400 -0.100 0.000 2.149 19 D HA -0.087 4.553 4.640 0.000 0.000 0.201 19 D C 1.728 178.218 176.300 0.317 0.000 0.972 19 D CA 1.470 55.475 54.000 0.009 0.000 0.835 19 D CB -0.184 40.525 40.800 -0.151 0.000 0.966 19 D HN 0.506 nan 8.370 nan 0.000 0.476 20 F N -0.135 119.811 119.950 -0.008 0.000 2.717 20 F HA 0.197 4.724 4.527 0.000 0.000 0.295 20 F C 1.805 177.603 175.800 -0.003 0.000 1.117 20 F CA -0.073 57.925 58.000 -0.005 0.000 1.361 20 F CB 0.619 39.616 39.000 -0.004 0.000 1.112 20 F HN -0.216 nan 8.300 nan 0.000 0.594 21 Q N -0.295 119.604 119.800 0.165 0.000 2.103 21 Q HA 0.074 4.414 4.340 0.000 0.000 0.219 21 Q C -0.288 175.747 176.000 0.058 0.000 0.784 21 Q CA -0.141 55.719 55.803 0.095 0.000 1.014 21 Q CB 0.646 29.429 28.738 0.075 0.000 1.183 21 Q HN 0.155 nan 8.270 nan 0.000 0.469 22 N N 1.734 120.466 118.700 0.053 0.000 2.735 22 N HA -0.165 4.575 4.740 0.000 0.000 0.248 22 N C -1.406 174.115 175.510 0.020 0.000 1.083 22 N CA 0.930 54.000 53.050 0.033 0.000 0.703 22 N CB -0.525 37.984 38.487 0.036 0.000 1.005 22 N HN 0.194 nan 8.380 nan 0.000 0.550 23 K N 0.014 120.418 120.400 0.007 0.000 2.208 23 K HA 0.624 4.944 4.320 0.000 0.000 0.247 23 K C -0.237 176.342 176.600 -0.036 0.000 0.953 23 K CA -0.742 55.546 56.287 0.001 0.000 0.837 23 K CB 1.573 34.076 32.500 0.005 0.000 1.131 23 K HN 0.041 nan 8.250 nan 0.000 0.431 24 L N 1.971 123.176 121.223 -0.030 0.000 2.346 24 L HA 0.397 4.737 4.340 0.000 0.000 0.274 24 L C -0.526 176.235 176.870 -0.181 0.000 1.007 24 L CA -0.820 53.928 54.840 -0.155 0.000 0.818 24 L CB 2.007 43.991 42.059 -0.124 0.000 1.284 24 L HN 0.472 nan 8.230 nan 0.000 0.424 25 Q N 2.175 121.747 119.800 -0.381 0.000 2.333 25 Q HA 0.614 4.955 4.340 0.000 0.000 0.267 25 Q C -1.630 174.097 176.000 -0.455 0.000 1.012 25 Q CA -0.475 55.189 55.803 -0.231 0.000 0.824 25 Q CB 2.529 31.230 28.738 -0.060 0.000 1.290 25 Q HN 0.331 nan 8.270 nan 0.000 0.449 26 F N 0.121 120.071 119.950 -0.000 0.000 2.620 26 F HA 0.679 5.206 4.527 0.000 0.000 0.320 26 F C -0.233 175.525 175.800 -0.070 0.000 1.069 26 F CA -1.140 56.854 58.000 -0.010 0.000 0.953 26 F CB 1.527 40.512 39.000 -0.025 0.000 1.322 26 F HN 0.481 nan 8.300 nan 0.000 0.479 27 A N 1.705 124.547 122.820 0.036 0.000 2.249 27 A HA 0.748 5.068 4.320 0.000 0.000 0.314 27 A C -0.670 176.865 177.584 -0.081 0.000 1.290 27 A CA -0.521 51.431 52.037 -0.143 0.000 0.893 27 A CB 0.272 18.953 19.000 -0.530 0.000 1.165 27 A HN 0.838 nan 8.150 nan 0.000 0.530 28 V N -0.054 119.842 119.914 -0.030 0.000 3.166 28 V HA 0.573 4.693 4.120 0.000 0.000 0.317 28 V C -0.084 175.994 176.094 -0.027 0.000 1.136 28 V CA -1.106 61.193 62.300 -0.002 0.000 1.035 28 V CB 1.586 33.420 31.823 0.019 0.000 1.110 28 V HN 0.751 nan 8.190 nan 0.000 0.450 29 D N 1.735 122.133 120.400 -0.004 0.000 2.390 29 D HA 0.033 4.673 4.640 0.000 0.000 0.249 29 D C 0.773 176.948 176.300 -0.208 0.000 1.144 29 D CA 0.329 54.250 54.000 -0.132 0.000 0.880 29 D CB 1.409 42.091 40.800 -0.196 0.000 1.182 29 D HN 0.868 nan 8.370 nan 0.000 0.451 30 D N 3.427 123.691 120.400 -0.227 0.000 2.403 30 D HA -0.175 4.465 4.640 0.000 0.000 0.227 30 D C 0.893 177.052 176.300 -0.235 0.000 0.995 30 D CA 0.455 54.342 54.000 -0.188 0.000 0.928 30 D CB 0.032 40.742 40.800 -0.150 0.000 0.887 30 D HN 0.428 nan 8.370 nan 0.000 0.529 31 R N 0.224 120.467 120.500 -0.428 0.000 2.312 31 R HA 0.304 4.644 4.340 0.000 0.000 0.205 31 R C 0.807 177.027 176.300 -0.134 0.000 0.904 31 R CA 0.018 55.883 56.100 -0.391 0.000 1.052 31 R CB 0.511 30.350 30.300 -0.769 0.000 1.014 31 R HN 0.064 nan 8.270 nan 0.000 0.503 32 A N 1.852 124.633 122.820 -0.066 0.000 2.363 32 A HA 0.332 4.652 4.320 0.000 0.000 0.270 32 A C 0.466 178.095 177.584 0.075 0.000 1.121 32 A CA -0.447 51.683 52.037 0.154 0.000 0.800 32 A CB 0.554 19.676 19.000 0.204 0.000 1.052 32 A HN 0.275 nan 8.150 nan 0.000 0.493 33 S N 2.203 117.957 115.700 0.089 0.000 2.669 33 S HA 0.320 4.790 4.470 0.000 0.000 0.270 33 S C 0.829 175.451 174.600 0.037 0.000 1.225 33 S CA -0.410 57.819 58.200 0.048 0.000 0.991 33 S CB 0.949 64.177 63.200 0.047 0.000 0.987 33 S HN 0.651 nan 8.310 nan 0.000 0.552 34 K N 0.758 121.171 120.400 0.022 0.000 2.063 34 K HA -0.082 4.238 4.320 0.000 0.000 0.208 34 K C 2.241 178.850 176.600 0.015 0.000 1.048 34 K CA 1.508 57.805 56.287 0.016 0.000 0.928 34 K CB -0.970 31.538 32.500 0.012 0.000 0.713 34 K HN 0.812 nan 8.250 nan 0.000 0.442 35 G N 1.459 110.269 108.800 0.017 0.000 2.418 35 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 35 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 35 G C 1.158 176.064 174.900 0.010 0.000 1.158 35 G CA 0.757 45.864 45.100 0.012 0.000 0.771 35 G HN 0.343 nan 8.290 nan 0.000 0.545 36 E N -0.017 120.197 120.200 0.023 0.000 2.110 36 E HA -0.071 4.279 4.350 0.000 0.000 0.193 36 E C 2.686 179.291 176.600 0.009 0.000 0.988 36 E CA 0.842 57.255 56.400 0.023 0.000 0.804 36 E CB -0.129 29.610 29.700 0.067 0.000 0.745 36 E HN 0.309 nan 8.360 nan 0.000 0.458 37 V N 1.458 121.378 119.914 0.010 0.000 2.358 37 V HA -0.251 3.869 4.120 0.000 0.000 0.246 37 V C 2.339 178.403 176.094 -0.050 0.000 1.047 37 V CA 1.773 64.057 62.300 -0.025 0.000 1.035 37 V CB -0.635 31.178 31.823 -0.016 0.000 0.658 37 V HN 0.313 nan 8.190 nan 0.000 0.452 38 A N 0.009 122.816 122.820 -0.022 0.000 1.877 38 A HA -0.250 4.070 4.320 0.000 0.000 0.216 38 A C 2.003 179.576 177.584 -0.019 0.000 1.186 38 A CA 2.125 54.151 52.037 -0.017 0.000 0.620 38 A CB -0.620 18.378 19.000 -0.002 0.000 0.822 38 A HN 0.546 nan 8.150 nan 0.000 0.443 39 D N 0.063 120.453 120.400 -0.017 0.000 2.077 39 D HA -0.044 4.596 4.640 0.000 0.000 0.196 39 D C 2.340 178.626 176.300 -0.024 0.000 0.986 39 D CA 1.672 55.662 54.000 -0.017 0.000 0.829 39 D CB -0.765 40.023 40.800 -0.019 0.000 0.983 39 D HN 0.382 nan 8.370 nan 0.000 0.453 40 A N 0.910 123.708 122.820 -0.037 0.000 1.903 40 A HA -0.216 4.104 4.320 0.000 0.000 0.219 40 A C 2.579 180.142 177.584 -0.036 0.000 1.191 40 A CA 1.887 53.896 52.037 -0.046 0.000 0.638 40 A CB -0.980 17.987 19.000 -0.055 0.000 0.823 40 A HN 0.169 nan 8.150 nan 0.000 0.451 41 V N 0.010 119.884 119.914 -0.067 0.000 2.343 41 V HA -0.275 3.845 4.120 0.000 0.000 0.247 41 V C 2.425 178.592 176.094 0.123 0.000 1.051 41 V CA 2.325 64.604 62.300 -0.035 0.000 1.036 41 V CB -0.848 30.859 31.823 -0.194 0.000 0.654 41 V HN 0.665 nan 8.190 nan 0.000 0.451 42 E N -0.066 120.167 120.200 0.055 0.000 2.047 42 E HA -0.224 4.126 4.350 0.000 0.000 0.191 42 E C 2.182 178.818 176.600 0.060 0.000 0.987 42 E CA 1.356 57.797 56.400 0.069 0.000 0.799 42 E CB -0.176 29.543 29.700 0.033 0.000 0.752 42 E HN 0.688 nan 8.360 nan 0.000 0.449 43 E N 0.506 120.718 120.200 0.020 0.000 2.268 43 E HA -0.163 4.187 4.350 0.000 0.000 0.195 43 E C 2.098 178.669 176.600 -0.049 0.000 0.995 43 E CA 0.585 56.977 56.400 -0.013 0.000 0.836 43 E CB 0.105 29.787 29.700 -0.030 0.000 0.763 43 E HN 0.159 nan 8.360 nan 0.000 0.491 44 Q N -0.786 118.977 119.800 -0.061 0.000 2.250 44 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 44 Q C 0.810 176.514 176.000 -0.493 0.000 0.941 44 Q CA 1.035 56.664 55.803 -0.290 0.000 0.872 44 Q CB 0.374 28.879 28.738 -0.388 0.000 0.965 44 Q HN 0.448 nan 8.270 nan 0.000 0.480 45 Y N -0.116 120.189 120.300 0.009 0.000 2.500 45 Y HA 0.195 4.745 4.550 0.000 0.000 0.246 45 Y C -0.128 175.788 175.900 0.026 0.000 1.146 45 Y CA -0.872 57.248 58.100 0.034 0.000 1.230 45 Y CB 0.689 39.191 38.460 0.069 0.000 1.214 45 Y HN 0.001 nan 8.280 nan 0.000 0.526 46 D N 1.991 122.459 120.400 0.113 0.000 2.927 46 D HA -0.134 4.506 4.640 0.000 0.000 0.236 46 D C -0.693 175.663 176.300 0.092 0.000 1.163 46 D CA 1.082 55.126 54.000 0.074 0.000 0.801 46 D CB -0.624 40.204 40.800 0.046 0.000 0.975 46 D HN 0.273 nan 8.370 nan 0.000 0.413 47 V N -1.160 118.812 119.914 0.096 0.000 3.165 47 V HA 0.789 4.909 4.120 0.000 0.000 0.309 47 V C -0.016 176.112 176.094 0.056 0.000 1.267 47 V CA -0.623 61.725 62.300 0.080 0.000 1.067 47 V CB 2.308 34.188 31.823 0.096 0.000 1.082 47 V HN 0.102 nan 8.190 nan 0.000 0.451 48 T N 1.429 116.010 114.554 0.045 0.000 2.788 48 T HA 0.578 4.928 4.350 0.000 0.000 0.296 48 T C -0.420 174.299 174.700 0.032 0.000 1.009 48 T CA -0.206 61.913 62.100 0.033 0.000 0.949 48 T CB 1.071 69.956 68.868 0.027 0.000 0.946 48 T HN 0.709 nan 8.240 nan 0.000 0.453 49 V N 4.611 124.541 119.914 0.028 0.000 2.455 49 V HA 0.156 4.276 4.120 0.000 0.000 0.273 49 V C 1.152 177.259 176.094 0.022 0.000 1.045 49 V CA -0.130 62.185 62.300 0.026 0.000 0.976 49 V CB 1.114 32.948 31.823 0.019 0.000 0.993 49 V HN 0.826 nan 8.190 nan 0.000 0.475 50 E N 2.918 123.132 120.200 0.023 0.000 2.166 50 E HA 0.077 4.427 4.350 0.000 0.000 0.192 50 E C 0.601 177.212 176.600 0.018 0.000 0.967 50 E CA 0.501 56.913 56.400 0.020 0.000 0.840 50 E CB 0.565 30.278 29.700 0.020 0.000 0.795 50 E HN 0.770 nan 8.360 nan 0.000 0.470 51 Q N -0.251 119.561 119.800 0.021 0.000 2.426 51 Q HA 0.394 4.734 4.340 0.000 0.000 0.278 51 Q C -1.929 174.085 176.000 0.024 0.000 1.007 51 Q CA -0.419 55.395 55.803 0.020 0.000 0.850 51 Q CB 2.287 31.036 28.738 0.018 0.000 1.427 51 Q HN -0.134 nan 8.270 nan 0.000 0.391 52 V N 3.135 123.061 119.914 0.020 0.000 2.588 52 V HA 0.546 4.666 4.120 0.000 0.000 0.304 52 V C -0.721 175.384 176.094 0.018 0.000 1.042 52 V CA -0.751 61.563 62.300 0.024 0.000 0.877 52 V CB 1.981 33.816 31.823 0.020 0.000 0.996 52 V HN 0.758 nan 8.190 nan 0.000 0.425 53 N N 2.098 120.809 118.700 0.018 0.000 2.284 53 N HA 0.707 5.447 4.740 0.000 0.000 0.300 53 N C -0.669 174.844 175.510 0.004 0.000 1.047 53 N CA -0.391 52.664 53.050 0.009 0.000 0.821 53 N CB 2.886 41.377 38.487 0.006 0.000 1.337 53 N HN 0.821 nan 8.380 nan 0.000 0.482 54 T N -1.269 113.283 114.554 -0.003 0.000 2.930 54 T HA 0.495 4.845 4.350 0.000 0.000 0.290 54 T C -0.698 173.989 174.700 -0.022 0.000 1.052 54 T CA -0.791 61.302 62.100 -0.012 0.000 1.017 54 T CB 2.686 71.548 68.868 -0.010 0.000 1.137 54 T HN 0.486 nan 8.240 nan 0.000 0.511 55 Q N 0.794 120.574 119.800 -0.034 0.000 2.327 55 Q HA 0.262 4.602 4.340 0.000 0.000 0.265 55 Q C -1.757 174.215 176.000 -0.047 0.000 0.993 55 Q CA -0.700 55.079 55.803 -0.040 0.000 0.885 55 Q CB 1.777 30.486 28.738 -0.049 0.000 1.379 55 Q HN 0.735 nan 8.270 nan 0.000 0.408 56 N N 2.457 121.132 118.700 -0.041 0.000 2.420 56 N HA 0.216 4.956 4.740 0.000 0.000 0.249 56 N C -0.839 174.647 175.510 -0.040 0.000 1.033 56 N CA 0.141 53.165 53.050 -0.043 0.000 0.944 56 N CB 1.595 40.058 38.487 -0.040 0.000 1.113 56 N HN 0.509 nan 8.380 nan 0.000 0.502 57 T N 2.112 116.639 114.554 -0.045 0.000 2.882 57 T HA 0.154 4.504 4.350 0.000 0.000 0.287 57 T C 1.733 176.419 174.700 -0.023 0.000 1.014 57 T CA -0.322 61.755 62.100 -0.038 0.000 1.049 57 T CB 0.697 69.536 68.868 -0.048 0.000 1.001 57 T HN 0.246 nan 8.240 nan 0.000 0.525 58 M N 1.817 121.409 119.600 -0.014 0.000 2.696 58 M HA 0.079 4.559 4.480 0.000 0.000 0.220 58 M C 0.262 176.563 176.300 0.001 0.000 1.133 58 M CA 0.485 55.781 55.300 -0.007 0.000 1.016 58 M CB -1.020 31.578 32.600 -0.003 0.000 1.740 58 M HN 0.435 nan 8.290 nan 0.000 0.502 59 D N -0.662 119.740 120.400 0.003 0.000 2.407 59 D HA 0.284 4.924 4.640 0.000 0.000 0.208 59 D C 1.507 177.812 176.300 0.008 0.000 1.083 59 D CA 0.747 54.757 54.000 0.016 0.000 0.844 59 D CB 0.665 41.487 40.800 0.037 0.000 0.967 59 D HN 0.447 nan 8.370 nan 0.000 0.506 60 G N 0.884 109.680 108.800 -0.006 0.000 2.175 60 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 60 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 60 G C 0.234 175.119 174.900 -0.025 0.000 0.982 60 G CA 0.001 45.092 45.100 -0.016 0.000 0.641 60 G HN 0.364 nan 8.290 nan 0.000 0.527 61 E N -0.451 119.736 120.200 -0.021 0.000 2.299 61 E HA 0.601 4.951 4.350 0.000 0.000 0.260 61 E C -0.286 176.284 176.600 -0.051 0.000 0.944 61 E CA -0.976 55.404 56.400 -0.034 0.000 0.815 61 E CB 1.682 31.376 29.700 -0.010 0.000 1.252 61 E HN 0.156 nan 8.360 nan 0.000 0.418 62 K N 1.436 121.798 120.400 -0.062 0.000 2.159 62 K HA 0.270 4.590 4.320 0.000 0.000 0.266 62 K C -0.995 175.565 176.600 -0.068 0.000 0.975 62 K CA -0.502 55.747 56.287 -0.063 0.000 0.865 62 K CB 1.203 33.666 32.500 -0.062 0.000 1.087 62 K HN 0.267 nan 8.250 nan 0.000 0.446 63 K N 2.280 122.632 120.400 -0.081 0.000 2.244 63 K HA 0.519 4.839 4.320 0.000 0.000 0.260 63 K C -1.698 174.873 176.600 -0.048 0.000 0.951 63 K CA -0.665 55.559 56.287 -0.105 0.000 0.826 63 K CB 1.786 34.157 32.500 -0.214 0.000 1.108 63 K HN 0.648 nan 8.250 nan 0.000 0.433 64 A N 3.423 126.249 122.820 0.009 0.000 2.330 64 A HA 0.479 4.799 4.320 0.000 0.000 0.313 64 A C -1.112 176.521 177.584 0.081 0.000 1.124 64 A CA -0.723 51.345 52.037 0.050 0.000 0.774 64 A CB 1.394 20.443 19.000 0.080 0.000 1.198 64 A HN 0.454 nan 8.150 nan 0.000 0.465 65 V N 3.821 123.763 119.914 0.046 0.000 2.304 65 V HA 0.273 4.393 4.120 0.000 0.000 0.269 65 V C -0.239 175.893 176.094 0.063 0.000 1.036 65 V CA -0.378 61.947 62.300 0.041 0.000 0.840 65 V CB 0.892 32.721 31.823 0.010 0.000 1.036 65 V HN 0.590 nan 8.190 nan 0.000 0.466 66 V N 5.839 125.817 119.914 0.107 0.000 2.350 66 V HA 0.428 4.548 4.120 0.000 0.000 0.276 66 V C 0.421 176.558 176.094 0.070 0.000 1.028 66 V CA -0.626 61.735 62.300 0.101 0.000 0.860 66 V CB 1.245 33.166 31.823 0.164 0.000 0.990 66 V HN 0.827 nan 8.190 nan 0.000 0.453 67 R N 4.822 125.350 120.500 0.046 0.000 2.297 67 R HA 0.617 4.957 4.340 0.000 0.000 0.308 67 R C -0.862 175.459 176.300 0.036 0.000 1.029 67 R CA -0.510 55.611 56.100 0.036 0.000 0.929 67 R CB 0.750 31.067 30.300 0.029 0.000 1.046 67 R HN 0.681 nan 8.270 nan 0.000 0.461 68 L N 2.391 123.634 121.223 0.034 0.000 2.387 68 L HA 0.376 4.716 4.340 0.000 0.000 0.266 68 L C 0.548 177.435 176.870 0.029 0.000 1.059 68 L CA -0.913 53.947 54.840 0.033 0.000 0.801 68 L CB 1.700 43.779 42.059 0.034 0.000 1.223 68 L HN 0.758 nan 8.230 nan 0.000 0.456 69 S N -0.843 114.874 115.700 0.028 0.000 2.593 69 S HA 0.088 4.558 4.470 0.000 0.000 0.269 69 S C 0.688 175.302 174.600 0.025 0.000 1.334 69 S CA -0.622 57.592 58.200 0.024 0.000 1.015 69 S CB 0.910 64.124 63.200 0.023 0.000 0.912 69 S HN 0.672 nan 8.310 nan 0.000 0.541 70 E N 0.323 120.536 120.200 0.022 0.000 2.333 70 E HA -0.203 4.147 4.350 0.000 0.000 0.200 70 E C 1.113 177.726 176.600 0.021 0.000 1.010 70 E CA 0.997 57.409 56.400 0.021 0.000 0.841 70 E CB -0.086 29.625 29.700 0.018 0.000 0.757 70 E HN 0.702 nan 8.360 nan 0.000 0.508 71 D N 0.807 121.220 120.400 0.022 0.000 2.183 71 D HA -0.083 4.557 4.640 0.000 0.000 0.203 71 D C 0.149 176.464 176.300 0.026 0.000 0.969 71 D CA 0.741 54.755 54.000 0.022 0.000 0.842 71 D CB 0.275 41.088 40.800 0.021 0.000 0.957 71 D HN 0.086 nan 8.370 nan 0.000 0.484 72 D N 0.294 120.712 120.400 0.029 0.000 2.268 72 D HA 0.153 4.793 4.640 0.000 0.000 0.249 72 D C -0.534 175.785 176.300 0.032 0.000 1.008 72 D CA -0.295 53.726 54.000 0.034 0.000 0.939 72 D CB 1.746 42.571 40.800 0.040 0.000 1.170 72 D HN -0.009 nan 8.370 nan 0.000 0.468 73 D N 0.304 120.724 120.400 0.033 0.000 2.462 73 D HA 0.298 4.938 4.640 0.000 0.000 0.245 73 D C 0.597 176.912 176.300 0.025 0.000 1.122 73 D CA -0.596 53.422 54.000 0.030 0.000 0.864 73 D CB 1.712 42.530 40.800 0.030 0.000 1.098 73 D HN 0.328 nan 8.370 nan 0.000 0.541 74 A N 4.101 126.931 122.820 0.017 0.000 1.892 74 A HA -0.281 4.039 4.320 0.000 0.000 0.218 74 A C 1.928 179.506 177.584 -0.009 0.000 1.188 74 A CA 1.669 53.705 52.037 -0.003 0.000 0.631 74 A CB -0.460 18.532 19.000 -0.013 0.000 0.822 74 A HN 0.745 nan 8.150 nan 0.000 0.447 75 Q N -0.661 119.139 119.800 -0.000 0.000 2.133 75 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 75 Q C 2.045 178.048 176.000 0.006 0.000 0.991 75 Q CA 2.025 57.827 55.803 -0.002 0.000 0.867 75 Q CB -0.262 28.483 28.738 0.012 0.000 0.911 75 Q HN 0.816 nan 8.270 nan 0.000 0.417 76 E N -0.229 119.982 120.200 0.019 0.000 2.076 76 E HA -0.106 4.244 4.350 0.000 0.000 0.190 76 E C 2.139 178.765 176.600 0.044 0.000 0.979 76 E CA 1.108 57.526 56.400 0.030 0.000 0.807 76 E CB 0.072 29.793 29.700 0.034 0.000 0.761 76 E HN 0.130 nan 8.360 nan 0.000 0.454 77 V N 1.617 121.560 119.914 0.048 0.000 2.469 77 V HA -0.258 3.862 4.120 0.000 0.000 0.251 77 V C 2.277 178.419 176.094 0.080 0.000 1.064 77 V CA 1.910 64.260 62.300 0.084 0.000 1.066 77 V CB -0.629 31.230 31.823 0.060 0.000 0.667 77 V HN 0.302 nan 8.190 nan 0.000 0.461 78 A N 0.406 123.236 122.820 0.017 0.000 2.072 78 A HA -0.076 4.244 4.320 0.000 0.000 0.216 78 A C 2.454 180.051 177.584 0.022 0.000 1.156 78 A CA 1.354 53.389 52.037 -0.003 0.000 0.701 78 A CB -0.451 18.510 19.000 -0.065 0.000 0.816 78 A HN 0.651 nan 8.150 nan 0.000 0.458 79 S N 1.009 116.724 115.700 0.025 0.000 2.453 79 S HA -0.165 4.305 4.470 0.000 0.000 0.231 79 S C 1.774 176.397 174.600 0.039 0.000 1.005 79 S CA 0.889 59.103 58.200 0.024 0.000 0.949 79 S CB -0.477 62.735 63.200 0.019 0.000 0.774 79 S HN 0.740 nan 8.310 nan 0.000 0.510 80 R N 1.627 122.164 120.500 0.062 0.000 2.313 80 R HA 0.327 4.667 4.340 0.000 0.000 0.199 80 R C 0.869 177.214 176.300 0.074 0.000 0.958 80 R CA 0.203 56.343 56.100 0.065 0.000 1.047 80 R CB -0.849 29.497 30.300 0.076 0.000 0.955 80 R HN 0.672 nan 8.270 nan 0.000 0.481 81 I N 0.000 120.619 120.570 0.082 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.351 61.300 0.086 0.000 0.000 81 I CB 0.000 38.090 38.000 0.150 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000