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 3d5g_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADPALADVcR TKLPSQAQDT LALIAKNGPY PYNRDGVVFE NRESRLPKKG DATA SEQUENCE NGYYHEFTVV TPGSNDRGTR RVVTGGYGEQ YWSPDHYATF QEIDPRc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 D N 1.954 122.364 120.400 0.017 0.000 2.382 2 D HA 0.425 5.059 4.640 -0.011 0.000 0.240 2 D C -1.917 174.398 176.300 0.025 0.000 1.146 2 D CA 0.037 54.048 54.000 0.018 0.000 0.897 2 D CB 0.252 41.066 40.800 0.022 0.000 1.197 2 D HN 0.390 nan 8.370 nan 0.000 0.432 3 P HA 0.157 nan 4.420 nan 0.000 0.267 3 P C -0.815 176.513 177.300 0.045 0.000 1.205 3 P CA -0.349 62.771 63.100 0.032 0.000 0.765 3 P CB 0.383 32.101 31.700 0.030 0.000 0.828 4 A N 4.270 127.120 122.820 0.049 0.000 2.498 4 A HA 0.308 4.621 4.320 -0.011 0.000 0.239 4 A C 0.247 177.879 177.584 0.079 0.000 1.068 4 A CA -0.143 51.932 52.037 0.063 0.000 0.766 4 A CB -0.356 18.677 19.000 0.055 0.000 1.003 4 A HN 0.572 nan 8.150 nan 0.000 0.497 5 L N 1.508 122.795 121.223 0.106 0.000 2.331 5 L HA 0.618 4.951 4.340 -0.011 0.000 0.275 5 L C 0.840 177.787 176.870 0.129 0.000 1.022 5 L CA -0.734 54.187 54.840 0.135 0.000 0.812 5 L CB 1.629 43.806 42.059 0.197 0.000 1.257 5 L HN 0.808 nan 8.230 nan 0.000 0.435 6 A N 1.161 124.058 122.820 0.128 0.000 2.498 6 A HA 0.190 4.503 4.320 -0.011 0.000 0.239 6 A C -0.401 177.263 177.584 0.133 0.000 1.068 6 A CA -0.339 51.767 52.037 0.116 0.000 0.766 6 A CB -0.093 18.974 19.000 0.112 0.000 1.003 6 A HN 0.683 nan 8.150 nan 0.000 0.497 7 D N 0.154 120.615 120.400 0.102 0.000 2.313 7 D HA 0.410 5.044 4.640 -0.011 0.000 0.247 7 D C -0.530 175.825 176.300 0.093 0.000 1.094 7 D CA 0.165 54.219 54.000 0.090 0.000 0.925 7 D CB 1.746 42.581 40.800 0.058 0.000 1.188 7 D HN 0.283 nan 8.370 nan 0.000 0.430 8 V N 1.771 121.737 119.914 0.087 0.000 2.686 8 V HA 0.219 4.332 4.120 -0.011 0.000 0.306 8 V C -0.550 175.552 176.094 0.013 0.000 1.065 8 V CA -0.716 61.620 62.300 0.061 0.000 0.894 8 V CB 1.500 33.380 31.823 0.094 0.000 1.004 8 V HN 0.711 nan 8.190 nan 0.000 0.424 9 c N 6.452 125.048 118.600 -0.007 0.000 2.653 9 c HA 0.219 4.783 4.570 -0.011 0.000 0.421 9 c C 2.082 176.138 174.090 -0.058 0.000 1.334 9 c CA -0.131 56.182 56.329 -0.026 0.000 1.885 9 c CB 0.338 42.834 42.510 -0.023 0.000 2.645 9 c HN 1.052 nan 8.230 nan 0.000 0.601 10 R N 1.717 122.181 120.500 -0.060 0.000 2.091 10 R HA -0.133 4.201 4.340 -0.011 0.000 0.238 10 R C 2.215 178.454 176.300 -0.101 0.000 1.136 10 R CA 2.578 58.626 56.100 -0.087 0.000 0.959 10 R CB -0.954 29.307 30.300 -0.066 0.000 0.856 10 R HN 0.958 nan 8.270 nan 0.000 0.437 11 T N -1.737 112.773 114.554 -0.073 0.000 3.007 11 T HA -0.016 4.328 4.350 -0.011 0.000 0.270 11 T C 1.498 176.151 174.700 -0.077 0.000 1.107 11 T CA 1.002 63.060 62.100 -0.068 0.000 1.118 11 T CB -0.019 68.821 68.868 -0.046 0.000 0.889 11 T HN 0.306 nan 8.240 nan 0.000 0.506 12 K N 0.226 120.576 120.400 -0.084 0.000 2.393 12 K HA 0.328 4.641 4.320 -0.011 0.000 0.193 12 K C 0.508 177.025 176.600 -0.139 0.000 1.026 12 K CA -0.183 56.055 56.287 -0.082 0.000 1.064 12 K CB 0.037 32.507 32.500 -0.050 0.000 0.833 12 K HN 0.397 nan 8.250 nan 0.000 0.521 13 L N 2.353 123.444 121.223 -0.221 0.000 2.473 13 L HA 0.090 4.423 4.340 -0.011 0.000 0.268 13 L C -2.057 174.632 176.870 -0.302 0.000 1.215 13 L CA -1.946 52.656 54.840 -0.396 0.000 0.823 13 L CB -0.159 41.593 42.059 -0.511 0.000 1.099 13 L HN -0.151 nan 8.230 nan 0.000 0.483 14 P HA -0.032 nan 4.420 nan 0.000 0.267 14 P C 0.384 177.582 177.300 -0.171 0.000 1.200 14 P CA -0.080 62.903 63.100 -0.195 0.000 0.772 14 P CB 0.634 32.247 31.700 -0.145 0.000 0.855 15 S N 1.292 116.938 115.700 -0.090 0.000 2.399 15 S HA -0.216 4.247 4.470 -0.011 0.000 0.231 15 S C 1.613 176.181 174.600 -0.053 0.000 1.022 15 S CA 0.999 59.158 58.200 -0.068 0.000 0.983 15 S CB -0.706 62.471 63.200 -0.038 0.000 0.803 15 S HN 0.334 nan 8.310 nan 0.000 0.480 16 Q N 1.234 121.016 119.800 -0.030 0.000 2.119 16 Q HA 0.145 4.479 4.340 -0.011 0.000 0.201 16 Q C 2.587 178.588 176.000 0.001 0.000 0.972 16 Q CA 1.537 57.347 55.803 0.011 0.000 0.847 16 Q CB -0.978 27.796 28.738 0.060 0.000 0.903 16 Q HN 0.749 nan 8.270 nan 0.000 0.433 17 A N 0.952 123.718 122.820 -0.090 0.000 1.902 17 A HA -0.223 4.090 4.320 -0.011 0.000 0.217 17 A C 2.081 179.599 177.584 -0.110 0.000 1.181 17 A CA 1.429 53.377 52.037 -0.148 0.000 0.623 17 A CB -0.490 18.139 19.000 -0.619 0.000 0.818 17 A HN 0.396 nan 8.150 nan 0.000 0.443 18 Q N -0.373 119.347 119.800 -0.133 0.000 2.096 18 Q HA -0.218 4.116 4.340 -0.011 0.000 0.204 18 Q C 1.518 177.491 176.000 -0.044 0.000 0.982 18 Q CA 1.544 57.293 55.803 -0.089 0.000 0.850 18 Q CB -0.328 28.356 28.738 -0.090 0.000 0.901 18 Q HN 0.600 nan 8.270 nan 0.000 0.422 19 D N -0.078 120.308 120.400 -0.025 0.000 2.117 19 D HA -0.114 4.519 4.640 -0.011 0.000 0.197 19 D C 1.885 178.196 176.300 0.019 0.000 0.987 19 D CA 1.452 55.451 54.000 -0.002 0.000 0.829 19 D CB -0.345 40.463 40.800 0.014 0.000 0.961 19 D HN 0.191 nan 8.370 nan 0.000 0.460 20 T N 1.282 115.863 114.554 0.045 0.000 2.746 20 T HA -0.074 4.270 4.350 -0.011 0.000 0.267 20 T C 2.204 176.911 174.700 0.011 0.000 1.039 20 T CA 0.519 62.668 62.100 0.081 0.000 1.142 20 T CB -0.250 68.706 68.868 0.147 0.000 0.866 20 T HN 0.142 nan 8.240 nan 0.000 0.444 21 L N 0.710 121.924 121.223 -0.016 0.000 2.042 21 L HA -0.125 4.208 4.340 -0.011 0.000 0.210 21 L C 3.050 179.888 176.870 -0.053 0.000 1.076 21 L CA 1.346 56.156 54.840 -0.050 0.000 0.749 21 L CB -0.725 41.307 42.059 -0.045 0.000 0.893 21 L HN 0.260 nan 8.230 nan 0.000 0.432 22 A N -0.083 122.715 122.820 -0.037 0.000 1.930 22 A HA -0.122 4.192 4.320 -0.011 0.000 0.217 22 A C 2.277 179.837 177.584 -0.041 0.000 1.175 22 A CA 1.101 53.115 52.037 -0.038 0.000 0.627 22 A CB -0.562 18.418 19.000 -0.032 0.000 0.815 22 A HN 0.323 nan 8.150 nan 0.000 0.443 23 L N -0.501 120.707 121.223 -0.024 0.000 2.046 23 L HA -0.203 4.131 4.340 -0.011 0.000 0.208 23 L C 2.474 179.331 176.870 -0.020 0.000 1.077 23 L CA 1.388 56.207 54.840 -0.034 0.000 0.747 23 L CB -0.476 41.609 42.059 0.044 0.000 0.896 23 L HN 0.402 nan 8.230 nan 0.000 0.432 24 I N -0.234 120.326 120.570 -0.017 0.000 2.208 24 I HA -0.319 3.845 4.170 -0.011 0.000 0.245 24 I C 2.718 178.797 176.117 -0.064 0.000 1.097 24 I CA 1.333 62.566 61.300 -0.111 0.000 1.363 24 I CB -0.479 37.282 38.000 -0.398 0.000 1.051 24 I HN 0.213 nan 8.210 nan 0.000 0.413 25 A N 0.002 122.783 122.820 -0.065 0.000 2.015 25 A HA -0.205 4.109 4.320 -0.011 0.000 0.219 25 A C 2.288 179.845 177.584 -0.044 0.000 1.163 25 A CA 1.385 53.393 52.037 -0.049 0.000 0.646 25 A CB -0.401 18.573 19.000 -0.045 0.000 0.806 25 A HN 0.321 nan 8.150 nan 0.000 0.448 26 K N -0.899 119.466 120.400 -0.058 0.000 2.444 26 K HA -0.038 4.276 4.320 -0.011 0.000 0.193 26 K C 0.227 176.778 176.600 -0.081 0.000 1.024 26 K CA 0.375 56.619 56.287 -0.071 0.000 1.077 26 K CB -0.067 32.379 32.500 -0.091 0.000 0.833 26 K HN 0.379 nan 8.250 nan 0.000 0.517 27 N N 0.468 119.137 118.700 -0.051 0.000 2.716 27 N HA -0.210 4.523 4.740 -0.011 0.000 0.250 27 N C -0.166 175.207 175.510 -0.229 0.000 1.033 27 N CA 1.161 54.203 53.050 -0.013 0.000 0.727 27 N CB -1.247 37.252 38.487 0.020 0.000 0.950 27 N HN 0.613 nan 8.380 nan 0.000 0.541 28 G N -1.747 106.720 108.800 -0.556 0.000 2.615 28 G HA2 -0.228 3.725 3.960 -0.011 0.000 0.218 28 G HA3 -0.228 3.725 3.960 -0.011 0.000 0.218 28 G C -2.852 171.768 174.900 -0.467 0.000 1.339 28 G CA -0.289 44.172 45.100 -1.065 0.000 0.884 28 G HN 0.435 nan 8.290 nan 0.000 0.559 29 P HA 0.555 nan 4.420 nan 0.000 0.279 29 P C -1.087 175.977 177.300 -0.394 0.000 1.252 29 P CA -0.276 62.608 63.100 -0.360 0.000 0.811 29 P CB 0.555 32.171 31.700 -0.140 0.000 1.035 30 Y N 0.825 121.159 120.300 0.057 0.000 2.387 30 Y HA 0.274 4.819 4.550 -0.008 0.000 0.330 30 Y C -0.585 175.312 175.900 -0.006 0.000 1.133 30 Y CA -1.753 56.394 58.100 0.078 0.000 1.152 30 Y CB 0.545 39.113 38.460 0.180 0.000 1.215 30 Y HN 0.334 nan 8.280 nan 0.000 0.466 31 P HA -0.149 nan 4.420 nan 0.000 0.217 31 P C -0.731 176.297 177.300 -0.454 0.000 1.150 31 P CA 1.548 64.482 63.100 -0.276 0.000 0.832 31 P CB 0.227 31.655 31.700 -0.454 0.000 0.787 32 Y N -0.954 119.447 120.300 0.167 0.000 2.446 32 Y HA 0.299 4.843 4.550 -0.011 0.000 0.338 32 Y C 1.648 177.617 175.900 0.114 0.000 1.055 32 Y CA -0.772 57.399 58.100 0.117 0.000 1.101 32 Y CB 0.400 38.917 38.460 0.096 0.000 1.221 32 Y HN -0.298 nan 8.280 nan 0.000 0.460 33 N N 0.596 119.435 118.700 0.231 0.000 2.364 33 N HA -0.132 4.601 4.740 -0.011 0.000 0.183 33 N C 0.864 176.447 175.510 0.122 0.000 1.022 33 N CA 1.004 54.146 53.050 0.153 0.000 0.883 33 N CB 0.019 38.576 38.487 0.116 0.000 0.965 33 N HN 0.516 nan 8.380 nan 0.000 0.438 34 R N 0.153 120.733 120.500 0.133 0.000 2.317 34 R HA 0.138 4.472 4.340 -0.011 0.000 0.208 34 R C -0.577 175.715 176.300 -0.014 0.000 0.914 34 R CA 0.029 56.164 56.100 0.059 0.000 1.060 34 R CB 0.098 30.433 30.300 0.059 0.000 1.015 34 R HN 0.097 nan 8.270 nan 0.000 0.498 35 D N 0.961 121.368 120.400 0.012 0.000 2.434 35 D HA 0.186 4.819 4.640 -0.011 0.000 0.252 35 D C 1.313 177.330 176.300 -0.472 0.000 1.185 35 D CA 1.369 55.242 54.000 -0.212 0.000 0.886 35 D CB 0.990 41.767 40.800 -0.038 0.000 1.148 35 D HN 0.380 nan 8.370 nan 0.000 0.483 36 G N 1.124 109.303 108.800 -1.034 0.000 2.175 36 G HA2 -0.258 3.695 3.960 -0.011 0.000 0.244 36 G HA3 -0.258 3.695 3.960 -0.011 0.000 0.244 36 G C 0.520 175.275 174.900 -0.242 0.000 0.982 36 G CA 0.203 44.835 45.100 -0.781 0.000 0.641 36 G HN 0.747 nan 8.290 nan 0.000 0.527 37 V N -0.634 119.176 119.914 -0.174 0.000 2.963 37 V HA 0.684 4.798 4.120 -0.011 0.000 0.306 37 V C 1.522 177.625 176.094 0.015 0.000 1.077 37 V CA -0.227 62.064 62.300 -0.015 0.000 1.124 37 V CB 1.578 33.389 31.823 -0.019 0.000 0.987 37 V HN 1.246 nan 8.190 nan 0.000 0.487 38 V N 5.351 125.263 119.914 -0.004 0.000 2.599 38 V HA 0.189 4.303 4.120 -0.011 0.000 0.300 38 V C -0.077 175.960 176.094 -0.095 0.000 1.034 38 V CA 0.063 62.257 62.300 -0.176 0.000 1.115 38 V CB 0.198 31.934 31.823 -0.146 0.000 0.934 38 V HN 0.851 nan 8.190 nan 0.000 0.485 39 F N 6.316 126.118 119.950 -0.246 0.000 2.350 39 F HA 0.391 4.912 4.527 -0.010 0.000 0.365 39 F C 1.200 176.904 175.800 -0.160 0.000 1.122 39 F CA -0.153 57.703 58.000 -0.241 0.000 1.139 39 F CB 0.876 39.702 39.000 -0.291 0.000 1.220 39 F HN 0.725 nan 8.300 nan 0.000 0.499 40 E N 2.710 122.554 120.200 -0.594 0.000 2.418 40 E HA -0.192 4.152 4.350 -0.011 0.000 0.197 40 E C 0.411 176.705 176.600 -0.511 0.000 1.026 40 E CA 0.423 56.579 56.400 -0.407 0.000 0.862 40 E CB -0.136 29.385 29.700 -0.298 0.000 0.799 40 E HN 0.740 nan 8.360 nan 0.000 0.518 41 N N 0.959 118.998 118.700 -1.101 0.000 2.738 41 N HA -0.228 4.505 4.740 -0.011 0.000 0.249 41 N C 0.207 175.489 175.510 -0.381 0.000 1.047 41 N CA 0.471 53.065 53.050 -0.760 0.000 0.707 41 N CB -0.829 37.464 38.487 -0.323 0.000 0.937 41 N HN 0.193 nan 8.380 nan 0.000 0.545 42 R N -0.185 120.078 120.500 -0.395 0.000 2.092 42 R HA -0.043 4.290 4.340 -0.011 0.000 0.231 42 R C 0.834 177.054 176.300 -0.133 0.000 1.119 42 R CA 1.283 57.253 56.100 -0.218 0.000 0.970 42 R CB -0.035 30.146 30.300 -0.198 0.000 0.864 42 R HN 0.259 nan 8.270 nan 0.000 0.440 43 E N 0.352 120.485 120.200 -0.110 0.000 2.511 43 E HA 0.018 4.362 4.350 -0.011 0.000 0.196 43 E C 0.219 176.800 176.600 -0.031 0.000 1.066 43 E CA 0.232 56.609 56.400 -0.040 0.000 0.871 43 E CB 0.035 29.745 29.700 0.016 0.000 0.863 43 E HN 0.091 nan 8.360 nan 0.000 0.520 44 S N -0.462 115.200 115.700 -0.063 0.000 3.521 44 S HA -0.293 4.170 4.470 -0.011 0.000 0.328 44 S C 1.158 175.731 174.600 -0.044 0.000 1.165 44 S CA 1.005 59.171 58.200 -0.056 0.000 0.941 44 S CB -1.206 61.971 63.200 -0.038 0.000 0.951 44 S HN 0.426 nan 8.310 nan 0.000 0.539 45 R N -0.313 120.176 120.500 -0.019 0.000 2.189 45 R HA 0.137 4.470 4.340 -0.011 0.000 0.218 45 R C 0.818 177.030 176.300 -0.147 0.000 1.074 45 R CA 0.799 56.916 56.100 0.028 0.000 0.991 45 R CB -0.042 30.406 30.300 0.247 0.000 0.883 45 R HN 0.452 nan 8.270 nan 0.000 0.457 46 L N 1.101 122.117 121.223 -0.345 0.000 2.334 46 L HA 0.399 4.732 4.340 -0.011 0.000 0.270 46 L C -2.231 174.525 176.870 -0.190 0.000 1.018 46 L CA -2.737 51.797 54.840 -0.510 0.000 0.811 46 L CB 1.099 42.489 42.059 -1.115 0.000 1.271 46 L HN -0.264 nan 8.230 nan 0.000 0.443 47 P HA -0.063 nan 4.420 nan 0.000 0.265 47 P C -0.853 176.480 177.300 0.056 0.000 1.187 47 P CA 0.015 63.131 63.100 0.026 0.000 0.766 47 P CB 0.349 32.095 31.700 0.076 0.000 0.820 48 K N 3.728 124.128 120.400 0.001 0.000 2.416 48 K HA 0.074 4.387 4.320 -0.011 0.000 0.283 48 K C 0.058 176.609 176.600 -0.081 0.000 1.037 48 K CA 0.243 56.522 56.287 -0.014 0.000 0.995 48 K CB 0.156 32.636 32.500 -0.032 0.000 0.938 48 K HN 0.269 nan 8.250 nan 0.000 0.475 49 K N 1.857 122.186 120.400 -0.118 0.000 2.399 49 K HA 0.360 4.673 4.320 -0.011 0.000 0.260 49 K C -0.058 176.423 176.600 -0.198 0.000 1.049 49 K CA -0.852 55.230 56.287 -0.341 0.000 0.890 49 K CB 1.356 33.293 32.500 -0.938 0.000 1.430 49 K HN 0.793 nan 8.250 nan 0.000 0.459 50 G N 0.620 109.305 108.800 -0.192 0.000 2.699 50 G HA2 0.025 3.979 3.960 -0.011 0.000 0.246 50 G HA3 0.025 3.979 3.960 -0.011 0.000 0.246 50 G C -0.160 174.727 174.900 -0.021 0.000 1.219 50 G CA -0.304 44.756 45.100 -0.067 0.000 0.866 50 G HN 0.469 nan 8.290 nan 0.000 0.572 51 N N -0.313 118.381 118.700 -0.010 0.000 2.458 51 N HA 0.385 5.118 4.740 -0.011 0.000 0.258 51 N C 1.218 176.736 175.510 0.012 0.000 1.219 51 N CA 1.431 54.478 53.050 -0.005 0.000 0.902 51 N CB 0.917 39.396 38.487 -0.013 0.000 1.076 51 N HN 1.018 nan 8.380 nan 0.000 0.455 52 G N 0.520 109.316 108.800 -0.007 0.000 2.184 52 G HA2 -0.382 3.571 3.960 -0.011 0.000 0.264 52 G HA3 -0.382 3.571 3.960 -0.011 0.000 0.264 52 G C 0.707 175.601 174.900 -0.011 0.000 0.975 52 G CA 0.442 45.531 45.100 -0.018 0.000 0.642 52 G HN 0.670 nan 8.290 nan 0.000 0.536 53 Y N 0.112 120.306 120.300 -0.176 0.000 2.224 53 Y HA 0.214 4.759 4.550 -0.009 0.000 0.289 53 Y C 1.200 176.912 175.900 -0.314 0.000 1.146 53 Y CA 1.706 59.633 58.100 -0.290 0.000 1.182 53 Y CB 0.026 38.195 38.460 -0.486 0.000 0.983 53 Y HN 0.394 nan 8.280 nan 0.000 0.524 54 Y N 0.166 120.468 120.300 0.004 0.000 2.377 54 Y HA 0.413 4.956 4.550 -0.012 0.000 0.339 54 Y C -0.234 175.467 175.900 -0.332 0.000 1.011 54 Y CA -1.053 57.047 58.100 -0.000 0.000 1.093 54 Y CB 1.016 39.589 38.460 0.188 0.000 1.201 54 Y HN -0.100 nan 8.280 nan 0.000 0.455 55 H N 1.539 120.762 119.070 0.256 0.000 2.747 55 H HA 0.319 4.870 4.556 -0.009 0.000 0.371 55 H C -1.054 174.277 175.328 0.005 0.000 1.161 55 H CA -1.028 55.066 56.048 0.076 0.000 1.167 55 H CB 2.613 32.373 29.762 -0.004 0.000 1.732 55 H HN 0.751 nan 8.280 nan 0.000 0.544 56 E N 1.867 121.970 120.200 -0.163 0.000 2.256 56 E HA 0.555 4.898 4.350 -0.011 0.000 0.267 56 E C -1.561 174.719 176.600 -0.533 0.000 0.892 56 E CA -0.755 55.560 56.400 -0.142 0.000 0.775 56 E CB 1.999 31.703 29.700 0.005 0.000 1.207 56 E HN 0.254 nan 8.360 nan 0.000 0.420 57 F N 0.316 120.324 119.950 0.096 0.000 2.569 57 F HA 0.286 4.808 4.527 -0.007 0.000 0.312 57 F C -0.028 175.842 175.800 0.118 0.000 1.109 57 F CA -0.894 57.139 58.000 0.055 0.000 0.919 57 F CB 2.536 41.544 39.000 0.013 0.000 1.211 57 F HN 0.293 nan 8.300 nan 0.000 0.446 58 T N 2.595 117.327 114.554 0.297 0.000 2.919 58 T HA 0.473 4.816 4.350 -0.011 0.000 0.302 58 T C -0.295 174.581 174.700 0.293 0.000 1.031 58 T CA -0.356 61.890 62.100 0.242 0.000 1.127 58 T CB 1.011 70.034 68.868 0.259 0.000 0.952 58 T HN 0.291 nan 8.240 nan 0.000 0.540 59 V N 3.652 123.713 119.914 0.245 0.000 2.495 59 V HA 0.299 4.412 4.120 -0.011 0.000 0.298 59 V C 0.214 176.438 176.094 0.216 0.000 1.031 59 V CA -0.933 61.525 62.300 0.263 0.000 0.871 59 V CB 1.986 34.026 31.823 0.362 0.000 0.988 59 V HN 0.719 nan 8.190 nan 0.000 0.432 60 V N 3.779 123.814 119.914 0.202 0.000 2.572 60 V HA 0.155 4.268 4.120 -0.011 0.000 0.291 60 V C 0.685 176.861 176.094 0.136 0.000 1.039 60 V CA 0.237 62.640 62.300 0.172 0.000 1.055 60 V CB 1.311 33.224 31.823 0.151 0.000 0.969 60 V HN 0.982 nan 8.190 nan 0.000 0.482 61 T N 7.897 122.517 114.554 0.109 0.000 2.743 61 T HA 0.333 4.677 4.350 -0.011 0.000 0.292 61 T C -2.281 172.461 174.700 0.070 0.000 0.972 61 T CA -0.926 61.226 62.100 0.087 0.000 0.967 61 T CB 1.148 70.053 68.868 0.063 0.000 0.926 61 T HN 0.542 nan 8.240 nan 0.000 0.459 62 P HA 0.194 nan 4.420 nan 0.000 0.267 62 P C 1.162 178.486 177.300 0.041 0.000 1.200 62 P CA 0.524 63.654 63.100 0.050 0.000 0.772 62 P CB 0.510 32.235 31.700 0.041 0.000 0.855 63 G N 1.280 110.102 108.800 0.036 0.000 2.990 63 G HA2 -0.323 3.630 3.960 -0.011 0.000 0.225 63 G HA3 -0.323 3.630 3.960 -0.011 0.000 0.225 63 G C 0.657 175.576 174.900 0.031 0.000 1.304 63 G CA 0.552 45.669 45.100 0.029 0.000 0.816 63 G HN 0.883 nan 8.290 nan 0.000 0.528 64 S N 1.970 117.690 115.700 0.034 0.000 2.550 64 S HA 0.159 4.622 4.470 -0.011 0.000 0.285 64 S C 1.964 176.586 174.600 0.037 0.000 1.326 64 S CA 0.952 59.170 58.200 0.029 0.000 1.037 64 S CB 0.347 63.563 63.200 0.028 0.000 0.838 64 S HN 0.985 nan 8.310 nan 0.000 0.519 65 N N 2.656 121.373 118.700 0.028 0.000 2.207 65 N HA -0.064 4.669 4.740 -0.011 0.000 0.182 65 N C 0.089 175.628 175.510 0.048 0.000 1.020 65 N CA 0.987 54.057 53.050 0.034 0.000 0.858 65 N CB -0.629 37.870 38.487 0.021 0.000 0.991 65 N HN 0.786 nan 8.380 nan 0.000 0.427 66 D N -0.676 119.741 120.400 0.029 0.000 2.525 66 D HA 0.266 4.899 4.640 -0.011 0.000 0.249 66 D C 0.932 177.225 176.300 -0.012 0.000 1.072 66 D CA -0.803 53.205 54.000 0.013 0.000 1.067 66 D CB 1.130 41.917 40.800 -0.022 0.000 1.282 66 D HN -0.149 nan 8.370 nan 0.000 0.587 67 R N -0.459 119.970 120.500 -0.118 0.000 2.117 67 R HA 0.108 4.441 4.340 -0.011 0.000 0.243 67 R C 1.266 177.504 176.300 -0.104 0.000 1.143 67 R CA 1.645 57.605 56.100 -0.235 0.000 0.968 67 R CB -0.742 29.260 30.300 -0.497 0.000 0.863 67 R HN 0.758 nan 8.270 nan 0.000 0.444 68 G N -1.157 107.589 108.800 -0.091 0.000 2.568 68 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.222 68 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.222 68 G C 0.499 175.349 174.900 -0.083 0.000 1.321 68 G CA 0.130 45.190 45.100 -0.067 0.000 0.893 68 G HN 0.296 nan 8.290 nan 0.000 0.569 69 T N -2.137 112.368 114.554 -0.082 0.000 3.001 69 T HA 0.357 4.700 4.350 -0.011 0.000 0.251 69 T C 1.033 175.622 174.700 -0.185 0.000 1.040 69 T CA 0.697 62.730 62.100 -0.112 0.000 0.985 69 T CB 0.204 68.990 68.868 -0.136 0.000 1.011 69 T HN 0.674 nan 8.240 nan 0.000 0.509 70 R N 1.740 122.167 120.500 -0.122 0.000 2.340 70 R HA 0.599 4.932 4.340 -0.011 0.000 0.300 70 R C -0.220 176.040 176.300 -0.066 0.000 1.069 70 R CA -0.378 55.634 56.100 -0.147 0.000 0.984 70 R CB 0.555 30.935 30.300 0.132 0.000 1.003 70 R HN 0.159 nan 8.270 nan 0.000 0.459 71 R N 1.589 122.008 120.500 -0.134 0.000 2.707 71 R HA 0.431 4.764 4.340 -0.011 0.000 0.272 71 R C -1.286 175.157 176.300 0.239 0.000 1.011 71 R CA -0.962 55.163 56.100 0.040 0.000 0.893 71 R CB 2.082 32.303 30.300 -0.132 0.000 1.233 71 R HN 0.279 nan 8.270 nan 0.000 0.464 72 V N 1.804 121.934 119.914 0.359 0.000 2.555 72 V HA 0.494 4.607 4.120 -0.011 0.000 0.302 72 V C -0.321 176.017 176.094 0.407 0.000 1.038 72 V CA -0.806 61.741 62.300 0.412 0.000 0.887 72 V CB 2.278 34.317 31.823 0.361 0.000 0.991 72 V HN 0.416 nan 8.190 nan 0.000 0.434 73 V N 3.689 123.820 119.914 0.361 0.000 2.448 73 V HA 0.553 4.666 4.120 -0.011 0.000 0.295 73 V C 0.272 176.602 176.094 0.393 0.000 1.025 73 V CA -0.459 61.992 62.300 0.251 0.000 0.859 73 V CB 2.193 33.913 31.823 -0.171 0.000 0.988 73 V HN 1.035 nan 8.190 nan 0.000 0.431 74 T N 1.867 116.681 114.554 0.433 0.000 2.929 74 T HA 0.809 5.152 4.350 -0.011 0.000 0.284 74 T C 0.238 175.169 174.700 0.385 0.000 1.014 74 T CA -0.244 62.078 62.100 0.370 0.000 1.051 74 T CB 1.874 70.932 68.868 0.317 0.000 1.028 74 T HN 0.874 nan 8.240 nan 0.000 0.485 75 G N -0.250 108.689 108.800 0.231 0.000 2.667 75 G HA2 0.548 4.501 3.960 -0.011 0.000 0.310 75 G HA3 0.548 4.501 3.960 -0.011 0.000 0.310 75 G C 0.927 175.510 174.900 -0.529 0.000 1.259 75 G CA -0.596 44.418 45.100 -0.143 0.000 1.019 75 G HN 1.008 nan 8.290 nan 0.000 0.496 76 G N -1.553 106.339 108.800 -1.513 0.000 2.509 76 G HA2 -0.087 3.866 3.960 -0.011 0.000 0.218 76 G HA3 -0.087 3.866 3.960 -0.011 0.000 0.218 76 G C 0.605 175.068 174.900 -0.728 0.000 1.124 76 G CA 0.674 45.078 45.100 -1.159 0.000 0.776 76 G HN 0.422 nan 8.290 nan 0.000 0.547 77 Y N -0.453 119.699 120.300 -0.247 0.000 2.636 77 Y HA 0.404 4.946 4.550 -0.013 0.000 0.260 77 Y C 1.700 177.574 175.900 -0.043 0.000 1.177 77 Y CA -0.476 57.585 58.100 -0.064 0.000 1.209 77 Y CB 0.713 39.193 38.460 0.033 0.000 1.166 77 Y HN 0.205 nan 8.280 nan 0.000 0.531 78 G N 0.113 108.930 108.800 0.028 0.000 2.141 78 G HA2 -0.276 3.678 3.960 -0.011 0.000 0.231 78 G HA3 -0.276 3.678 3.960 -0.011 0.000 0.231 78 G C -0.075 174.839 174.900 0.023 0.000 0.984 78 G CA -0.237 44.877 45.100 0.023 0.000 0.660 78 G HN 0.337 nan 8.290 nan 0.000 0.525 79 E N 0.564 120.793 120.200 0.048 0.000 2.437 79 E HA 0.454 4.797 4.350 -0.011 0.000 0.263 79 E C 0.613 177.175 176.600 -0.064 0.000 1.030 79 E CA 0.718 57.100 56.400 -0.030 0.000 0.934 79 E CB 0.382 30.120 29.700 0.063 0.000 0.943 79 E HN 0.596 nan 8.360 nan 0.000 0.444 80 Q N 1.500 121.166 119.800 -0.222 0.000 2.347 80 Q HA 0.451 4.784 4.340 -0.011 0.000 0.271 80 Q C -1.316 174.526 176.000 -0.263 0.000 1.064 80 Q CA -0.681 55.055 55.803 -0.112 0.000 0.800 80 Q CB 1.677 30.399 28.738 -0.025 0.000 1.304 80 Q HN 0.496 nan 8.270 nan 0.000 0.438 81 Y N 0.591 121.005 120.300 0.191 0.000 2.499 81 Y HA 0.431 4.975 4.550 -0.010 0.000 0.347 81 Y C -0.854 175.276 175.900 0.384 0.000 0.987 81 Y CA -0.788 57.462 58.100 0.249 0.000 1.044 81 Y CB 1.839 40.382 38.460 0.138 0.000 1.245 81 Y HN 0.610 nan 8.280 nan 0.000 0.461 82 W N 3.110 124.606 121.300 0.326 0.000 2.478 82 W HA 0.607 5.262 4.660 -0.010 0.000 0.318 82 W C -1.250 175.371 176.519 0.170 0.000 1.062 82 W CA -0.787 56.680 57.345 0.204 0.000 1.210 82 W CB 1.950 31.481 29.460 0.118 0.000 1.325 82 W HN 0.454 nan 8.180 nan 0.000 0.496 83 S N 7.679 123.052 115.700 -0.546 0.000 2.774 83 S HA 0.329 4.793 4.470 -0.011 0.000 0.297 83 S C -1.497 172.308 174.600 -1.325 0.000 1.143 83 S CA -1.512 56.128 58.200 -0.935 0.000 1.090 83 S CB 1.702 64.377 63.200 -0.876 0.000 1.019 83 S HN 0.467 nan 8.310 nan 0.000 0.482 84 P HA 0.145 nan 4.420 nan 0.000 0.245 84 P C -0.257 176.739 177.300 -0.507 0.000 1.212 84 P CA 0.502 63.006 63.100 -0.994 0.000 0.774 84 P CB -0.169 31.212 31.700 -0.532 0.000 0.999 85 D N -2.609 117.492 120.400 -0.498 0.000 2.895 85 D HA 0.022 4.655 4.640 -0.011 0.000 0.350 85 D C 0.220 176.338 176.300 -0.304 0.000 1.389 85 D CA -0.926 52.882 54.000 -0.320 0.000 0.812 85 D CB -1.582 39.063 40.800 -0.259 0.000 1.164 85 D HN 0.071 nan 8.370 nan 0.000 0.455 86 H N 1.206 119.942 119.070 -0.556 0.000 2.692 86 H HA -0.290 4.259 4.556 -0.011 0.000 0.316 86 H C -0.556 174.373 175.328 -0.665 0.000 1.176 86 H CA 1.285 56.895 56.048 -0.731 0.000 1.142 86 H CB -1.145 28.353 29.762 -0.440 0.000 1.475 86 H HN 0.433 nan 8.280 nan 0.000 0.423 87 Y N -4.550 115.457 120.300 -0.489 0.000 4.879 87 Y HA -0.339 4.204 4.550 -0.012 0.000 0.247 87 Y C 1.681 177.334 175.900 -0.412 0.000 0.985 87 Y CA 1.100 58.853 58.100 -0.578 0.000 2.000 87 Y CB -2.159 36.249 38.460 -0.085 0.000 1.519 87 Y HN 0.437 nan 8.280 nan 0.000 0.613 88 A N -0.080 122.580 122.820 -0.265 0.000 1.873 88 A HA 0.172 4.485 4.320 -0.011 0.000 0.215 88 A C 1.484 178.954 177.584 -0.191 0.000 1.186 88 A CA 2.077 54.020 52.037 -0.158 0.000 0.616 88 A CB -0.267 18.649 19.000 -0.140 0.000 0.823 88 A HN 0.813 nan 8.150 nan 0.000 0.442 89 T N -4.657 109.677 114.554 -0.367 0.000 2.883 89 T HA 0.688 5.031 4.350 -0.011 0.000 0.296 89 T C -0.935 173.432 174.700 -0.555 0.000 1.117 89 T CA -0.727 61.209 62.100 -0.273 0.000 1.006 89 T CB 1.509 70.285 68.868 -0.153 0.000 1.191 89 T HN 0.113 nan 8.240 nan 0.000 0.508 90 F N 0.167 120.086 119.950 -0.051 0.000 2.578 90 F HA 0.568 5.088 4.527 -0.012 0.000 0.311 90 F C 0.028 175.881 175.800 0.089 0.000 1.094 90 F CA -0.870 57.123 58.000 -0.013 0.000 0.923 90 F CB 2.756 41.719 39.000 -0.061 0.000 1.230 90 F HN 0.558 nan 8.300 nan 0.000 0.450 91 Q N 1.338 121.369 119.800 0.386 0.000 2.337 91 Q HA 0.329 4.662 4.340 -0.011 0.000 0.266 91 Q C -1.123 175.129 176.000 0.421 0.000 1.023 91 Q CA -1.014 55.006 55.803 0.360 0.000 0.829 91 Q CB 2.924 31.876 28.738 0.357 0.000 1.306 91 Q HN 0.556 nan 8.270 nan 0.000 0.449 92 E N 2.508 122.893 120.200 0.308 0.000 2.259 92 E HA 0.197 4.540 4.350 -0.011 0.000 0.281 92 E C -0.903 175.729 176.600 0.053 0.000 1.037 92 E CA -0.329 56.145 56.400 0.122 0.000 0.854 92 E CB 0.641 30.383 29.700 0.070 0.000 1.051 92 E HN 0.458 nan 8.360 nan 0.000 0.409 93 I N 4.123 124.687 120.570 -0.010 0.000 2.396 93 I HA 0.021 4.185 4.170 -0.011 0.000 0.289 93 I C 0.224 176.319 176.117 -0.036 0.000 1.056 93 I CA -0.115 61.184 61.300 -0.001 0.000 1.365 93 I CB 0.606 38.605 38.000 -0.001 0.000 1.407 93 I HN 0.470 nan 8.210 nan 0.000 0.509 94 D N 9.889 130.279 120.400 -0.018 0.000 2.347 94 D HA 0.181 4.814 4.640 -0.011 0.000 0.235 94 D C -1.577 174.708 176.300 -0.026 0.000 1.149 94 D CA -2.326 51.663 54.000 -0.019 0.000 0.850 94 D CB 1.532 42.329 40.800 -0.005 0.000 1.061 94 D HN 0.244 nan 8.370 nan 0.000 0.487 95 P HA 0.002 nan 4.420 nan 0.000 0.237 95 P C 0.696 177.982 177.300 -0.024 0.000 1.178 95 P CA 0.395 63.478 63.100 -0.029 0.000 0.766 95 P CB 0.376 32.059 31.700 -0.028 0.000 0.876 96 R N -0.710 119.779 120.500 -0.019 0.000 2.297 96 R HA 0.140 4.473 4.340 -0.011 0.000 0.197 96 R C 1.055 177.346 176.300 -0.015 0.000 0.943 96 R CA 0.277 56.367 56.100 -0.015 0.000 1.038 96 R CB -0.319 29.975 30.300 -0.010 0.000 0.957 96 R HN 0.355 nan 8.270 nan 0.000 0.484 97 c N 0.000 118.589 118.600 -0.018 0.000 2.653 97 c HA 0.000 4.563 4.570 -0.011 0.000 0.325 97 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 97 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568