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 1gmq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ICGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.334 176.300 0.057 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.823 40.800 0.039 0.000 0.688 2 V N 1.190 121.143 119.914 0.067 0.000 2.481 2 V HA 0.288 4.408 4.120 0.000 0.000 0.286 2 V C 0.843 177.018 176.094 0.135 0.000 1.042 2 V CA -0.188 62.193 62.300 0.136 0.000 0.928 2 V CB 1.716 33.652 31.823 0.187 0.000 0.986 2 V HN 0.743 nan 8.190 nan 0.000 0.462 3 S N 2.442 118.235 115.700 0.155 0.000 2.428 3 S HA 0.271 4.741 4.470 0.000 0.000 0.230 3 S C 0.754 175.416 174.600 0.103 0.000 1.014 3 S CA 0.945 59.214 58.200 0.115 0.000 0.957 3 S CB 0.055 63.316 63.200 0.102 0.000 0.784 3 S HN 1.273 nan 8.310 nan 0.000 0.499 4 G N -0.342 108.529 108.800 0.119 0.000 2.352 4 G HA2 0.294 4.254 3.960 0.000 0.000 0.283 4 G HA3 0.294 4.254 3.960 0.000 0.000 0.283 4 G C -1.372 173.590 174.900 0.104 0.000 1.308 4 G CA -0.761 44.395 45.100 0.093 0.000 0.892 4 G HN 0.056 nan 8.290 nan 0.000 0.504 5 T N -0.475 114.123 114.554 0.073 0.000 2.888 5 T HA 0.708 5.058 4.350 0.000 0.000 0.284 5 T C -0.902 173.824 174.700 0.043 0.000 1.017 5 T CA -0.307 61.827 62.100 0.057 0.000 1.022 5 T CB 1.854 70.743 68.868 0.034 0.000 1.013 5 T HN 1.446 nan 8.240 nan 0.000 0.465 6 V N 1.819 121.751 119.914 0.031 0.000 2.709 6 V HA 0.439 4.559 4.120 0.000 0.000 0.308 6 V C -0.392 175.692 176.094 -0.017 0.000 1.062 6 V CA -0.773 61.532 62.300 0.008 0.000 0.901 6 V CB 1.244 33.072 31.823 0.007 0.000 1.003 6 V HN 1.140 nan 8.190 nan 0.000 0.425 7 c N 5.814 124.400 118.600 -0.024 0.000 2.662 7 c HA 0.154 4.724 4.570 0.000 0.000 0.420 7 c C 1.762 175.819 174.090 -0.056 0.000 1.314 7 c CA -0.027 56.282 56.329 -0.033 0.000 1.963 7 c CB 0.574 43.067 42.510 -0.028 0.000 2.686 7 c HN 0.995 nan 8.230 nan 0.000 0.609 8 L N 4.082 125.272 121.223 -0.055 0.000 2.079 8 L HA -0.122 4.218 4.340 0.000 0.000 0.210 8 L C 2.608 179.433 176.870 -0.076 0.000 1.081 8 L CA 2.626 57.423 54.840 -0.072 0.000 0.752 8 L CB -0.785 41.243 42.059 -0.051 0.000 0.896 8 L HN 0.876 nan 8.230 nan 0.000 0.433 9 S N -1.062 114.604 115.700 -0.055 0.000 2.469 9 S HA -0.033 4.437 4.470 0.000 0.000 0.238 9 S C 1.856 176.421 174.600 -0.057 0.000 0.998 9 S CA 0.650 58.821 58.200 -0.049 0.000 0.957 9 S CB -0.690 62.489 63.200 -0.035 0.000 0.764 9 S HN 0.487 nan 8.310 nan 0.000 0.514 10 A N 0.469 123.249 122.820 -0.067 0.000 2.218 10 A HA 0.525 4.845 4.320 0.000 0.000 0.209 10 A C 0.857 178.375 177.584 -0.110 0.000 1.168 10 A CA -0.193 51.802 52.037 -0.070 0.000 0.804 10 A CB -0.182 18.786 19.000 -0.053 0.000 0.834 10 A HN 0.528 nan 8.150 nan 0.000 0.482 11 L N -0.070 121.056 121.223 -0.163 0.000 2.400 11 L HA 0.364 4.704 4.340 0.000 0.000 0.264 11 L C -2.225 174.533 176.870 -0.186 0.000 1.061 11 L CA -2.434 52.242 54.840 -0.274 0.000 0.799 11 L CB 0.567 42.366 42.059 -0.433 0.000 1.240 11 L HN -0.019 nan 8.230 nan 0.000 0.461 12 P HA 0.046 nan 4.420 nan 0.000 0.267 12 P C -2.101 175.159 177.300 -0.066 0.000 1.200 12 P CA -0.966 62.086 63.100 -0.079 0.000 0.772 12 P CB -0.070 31.613 31.700 -0.029 0.000 0.855 13 P HA -0.171 nan 4.420 nan 0.000 0.219 13 P C 0.858 178.157 177.300 -0.001 0.000 1.146 13 P CA 1.444 64.532 63.100 -0.020 0.000 0.808 13 P CB 0.108 31.802 31.700 -0.009 0.000 0.779 14 E N 0.244 120.454 120.200 0.017 0.000 2.265 14 E HA -0.096 4.254 4.350 0.000 0.000 0.196 14 E C 2.180 178.815 176.600 0.057 0.000 0.996 14 E CA 1.324 57.753 56.400 0.048 0.000 0.832 14 E CB -1.111 28.633 29.700 0.073 0.000 0.756 14 E HN 0.252 nan 8.360 nan 0.000 0.491 15 A N 0.132 122.967 122.820 0.025 0.000 1.930 15 A HA -0.154 4.166 4.320 0.000 0.000 0.217 15 A C 2.296 179.891 177.584 0.019 0.000 1.175 15 A CA 1.762 53.818 52.037 0.033 0.000 0.627 15 A CB -0.787 18.159 19.000 -0.091 0.000 0.815 15 A HN 0.242 nan 8.150 nan 0.000 0.443 16 T N 0.394 114.945 114.554 -0.007 0.000 2.746 16 T HA -0.125 4.225 4.350 0.000 0.000 0.267 16 T C 1.478 176.184 174.700 0.010 0.000 1.039 16 T CA 1.536 63.631 62.100 -0.007 0.000 1.142 16 T CB -0.395 68.463 68.868 -0.017 0.000 0.866 16 T HN 0.473 nan 8.240 nan 0.000 0.444 17 D N 0.994 121.409 120.400 0.025 0.000 2.104 17 D HA -0.074 4.566 4.640 0.000 0.000 0.194 17 D C 2.343 178.679 176.300 0.059 0.000 0.994 17 D CA 1.318 55.340 54.000 0.037 0.000 0.830 17 D CB -0.662 40.169 40.800 0.052 0.000 0.959 17 D HN 0.327 nan 8.370 nan 0.000 0.452 18 T N 1.444 116.050 114.554 0.087 0.000 2.708 18 T HA -0.079 4.271 4.350 0.000 0.000 0.266 18 T C 2.260 176.993 174.700 0.056 0.000 1.037 18 T CA 0.556 62.730 62.100 0.122 0.000 1.146 18 T CB -0.330 68.628 68.868 0.150 0.000 0.865 18 T HN 0.119 nan 8.240 nan 0.000 0.435 19 L N 1.123 122.358 121.223 0.021 0.000 2.042 19 L HA -0.138 4.202 4.340 0.000 0.000 0.210 19 L C 2.587 179.442 176.870 -0.024 0.000 1.076 19 L CA 1.016 55.843 54.840 -0.022 0.000 0.749 19 L CB -0.645 41.404 42.059 -0.018 0.000 0.893 19 L HN 0.220 nan 8.230 nan 0.000 0.432 20 N N 0.099 118.793 118.700 -0.010 0.000 2.166 20 N HA -0.136 4.604 4.740 0.000 0.000 0.186 20 N C 1.928 177.417 175.510 -0.035 0.000 1.019 20 N CA 1.155 54.192 53.050 -0.023 0.000 0.856 20 N CB -0.235 38.241 38.487 -0.018 0.000 0.993 20 N HN 0.311 nan 8.380 nan 0.000 0.426 21 L N 0.417 121.632 121.223 -0.014 0.000 2.093 21 L HA -0.044 4.297 4.340 0.000 0.000 0.208 21 L C 2.101 178.964 176.870 -0.011 0.000 1.085 21 L CA 0.742 55.540 54.840 -0.069 0.000 0.755 21 L CB -0.314 41.748 42.059 0.005 0.000 0.904 21 L HN 0.102 nan 8.230 nan 0.000 0.435 22 I N 0.042 120.647 120.570 0.058 0.000 2.226 22 I HA -0.272 3.898 4.170 0.000 0.000 0.245 22 I C 2.762 178.863 176.117 -0.027 0.000 1.100 22 I CA 1.157 62.440 61.300 -0.029 0.000 1.374 22 I CB -0.389 37.421 38.000 -0.317 0.000 1.057 22 I HN 0.189 nan 8.210 nan 0.000 0.413 23 A N 0.352 123.145 122.820 -0.045 0.000 2.019 23 A HA -0.184 4.136 4.320 0.000 0.000 0.219 23 A C 2.306 179.866 177.584 -0.040 0.000 1.164 23 A CA 2.009 54.021 52.037 -0.041 0.000 0.644 23 A CB -0.564 18.412 19.000 -0.040 0.000 0.805 23 A HN 0.527 nan 8.150 nan 0.000 0.449 24 S N -2.067 113.597 115.700 -0.060 0.000 2.556 24 S HA 0.149 4.619 4.470 0.000 0.000 0.216 24 S C 0.242 174.790 174.600 -0.087 0.000 0.970 24 S CA 0.531 58.686 58.200 -0.076 0.000 0.912 24 S CB -0.070 63.071 63.200 -0.098 0.000 0.790 24 S HN 0.468 nan 8.310 nan 0.000 0.504 25 D N 1.420 121.792 120.400 -0.048 0.000 2.800 25 D HA -0.117 4.523 4.640 0.000 0.000 0.232 25 D C 0.734 176.907 176.300 -0.212 0.000 1.137 25 D CA 1.353 55.360 54.000 0.012 0.000 0.718 25 D CB -1.463 39.355 40.800 0.029 0.000 1.084 25 D HN 1.018 nan 8.370 nan 0.000 0.432 26 G N -0.336 108.037 108.800 -0.711 0.000 2.615 26 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 26 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 26 G C -2.514 172.072 174.900 -0.522 0.000 1.339 26 G CA -0.239 44.113 45.100 -1.248 0.000 0.884 26 G HN 0.227 nan 8.290 nan 0.000 0.559 27 P HA 0.595 nan 4.420 nan 0.000 0.274 27 P C -0.823 176.178 177.300 -0.498 0.000 1.246 27 P CA -0.029 62.855 63.100 -0.360 0.000 0.795 27 P CB 0.430 32.051 31.700 -0.131 0.000 1.006 28 F N 0.581 120.576 119.950 0.076 0.000 2.507 28 F HA 0.344 4.871 4.527 0.000 0.000 0.327 28 F C -0.585 175.259 175.800 0.073 0.000 1.068 28 F CA -1.906 56.161 58.000 0.111 0.000 0.965 28 F CB 0.606 39.716 39.000 0.183 0.000 1.192 28 F HN 0.255 nan 8.300 nan 0.000 0.476 29 P HA -0.103 nan 4.420 nan 0.000 0.219 29 P C -0.515 176.733 177.300 -0.086 0.000 1.150 29 P CA 1.359 64.483 63.100 0.041 0.000 0.814 29 P CB 0.274 31.989 31.700 0.025 0.000 0.787 30 Y N 0.189 120.592 120.300 0.173 0.000 2.409 30 Y HA 0.184 4.735 4.550 0.000 0.000 0.339 30 Y C 2.023 177.989 175.900 0.110 0.000 1.033 30 Y CA -0.380 57.790 58.100 0.117 0.000 1.094 30 Y CB 1.667 40.183 38.460 0.093 0.000 1.210 30 Y HN -0.164 nan 8.280 nan 0.000 0.456 31 S N 0.154 115.995 115.700 0.235 0.000 2.453 31 S HA -0.162 4.308 4.470 0.000 0.000 0.231 31 S C 1.100 175.773 174.600 0.121 0.000 1.005 31 S CA 0.963 59.256 58.200 0.156 0.000 0.949 31 S CB -0.141 63.129 63.200 0.115 0.000 0.774 31 S HN 0.774 nan 8.310 nan 0.000 0.510 32 Q N 1.576 121.456 119.800 0.132 0.000 2.435 32 Q HA 0.201 4.541 4.340 0.000 0.000 0.207 32 Q C -0.336 175.633 176.000 -0.052 0.000 0.956 32 Q CA 0.479 56.310 55.803 0.047 0.000 0.917 32 Q CB -0.290 28.473 28.738 0.042 0.000 0.997 32 Q HN 0.523 nan 8.270 nan 0.000 0.497 33 D N 0.039 120.412 120.400 -0.044 0.000 2.417 33 D HA 0.269 4.909 4.640 0.000 0.000 0.250 33 D C 1.099 177.080 176.300 -0.531 0.000 1.166 33 D CA 1.221 55.035 54.000 -0.310 0.000 0.881 33 D CB 0.818 41.489 40.800 -0.215 0.000 1.164 33 D HN 0.333 nan 8.370 nan 0.000 0.467 34 G N 0.884 109.081 108.800 -1.004 0.000 2.194 34 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 34 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 34 G C 0.510 175.256 174.900 -0.257 0.000 0.987 34 G CA 0.204 44.865 45.100 -0.732 0.000 0.635 34 G HN 0.703 nan 8.290 nan 0.000 0.520 35 V N -0.725 119.078 119.914 -0.184 0.000 3.185 35 V HA 0.711 4.831 4.120 0.000 0.000 0.305 35 V C 1.412 177.506 176.094 -0.001 0.000 1.090 35 V CA -0.604 61.677 62.300 -0.030 0.000 1.107 35 V CB 1.373 33.181 31.823 -0.024 0.000 1.061 35 V HN 0.633 nan 8.190 nan 0.000 0.480 36 V N 2.815 122.699 119.914 -0.050 0.000 2.655 36 V HA 0.110 4.230 4.120 0.000 0.000 0.300 36 V C 0.078 176.107 176.094 -0.108 0.000 1.044 36 V CA 0.236 62.376 62.300 -0.267 0.000 1.095 36 V CB 0.458 32.016 31.823 -0.441 0.000 0.952 36 V HN 0.777 nan 8.190 nan 0.000 0.485 37 F N 4.209 124.022 119.950 -0.227 0.000 2.391 37 F HA 0.325 4.852 4.527 -0.000 0.000 0.359 37 F C 1.183 176.914 175.800 -0.116 0.000 1.122 37 F CA -0.285 57.618 58.000 -0.162 0.000 1.120 37 F CB 1.210 40.140 39.000 -0.117 0.000 1.142 37 F HN 0.597 nan 8.300 nan 0.000 0.483 38 Q N 2.891 122.263 119.800 -0.714 0.000 2.378 38 Q HA -0.131 4.210 4.340 0.000 0.000 0.205 38 Q C 0.524 176.188 176.000 -0.561 0.000 0.954 38 Q CA 0.730 56.266 55.803 -0.444 0.000 0.901 38 Q CB -0.139 28.427 28.738 -0.286 0.000 0.981 38 Q HN 0.802 nan 8.270 nan 0.000 0.483 39 N N 0.590 118.563 118.700 -1.211 0.000 2.727 39 N HA -0.237 4.503 4.740 0.000 0.000 0.249 39 N C 0.452 175.731 175.510 -0.385 0.000 1.048 39 N CA 0.782 53.404 53.050 -0.714 0.000 0.714 39 N CB -0.700 37.595 38.487 -0.319 0.000 0.959 39 N HN 0.314 nan 8.380 nan 0.000 0.544 40 R N 0.063 120.315 120.500 -0.413 0.000 2.127 40 R HA -0.106 4.234 4.340 0.000 0.000 0.238 40 R C 0.938 177.150 176.300 -0.147 0.000 1.134 40 R CA 1.890 57.852 56.100 -0.229 0.000 0.975 40 R CB 0.018 30.184 30.300 -0.223 0.000 0.865 40 R HN 0.366 nan 8.270 nan 0.000 0.447 41 E N -0.231 119.891 120.200 -0.130 0.000 2.489 41 E HA 0.055 4.405 4.350 0.000 0.000 0.193 41 E C 0.092 176.663 176.600 -0.048 0.000 1.057 41 E CA 0.423 56.788 56.400 -0.059 0.000 0.866 41 E CB 0.711 30.403 29.700 -0.012 0.000 0.916 41 E HN 0.232 nan 8.360 nan 0.000 0.500 42 S N -0.604 115.048 115.700 -0.080 0.000 3.641 42 S HA -0.196 4.274 4.470 0.000 0.000 0.346 42 S C 1.064 175.625 174.600 -0.066 0.000 1.074 42 S CA 0.423 58.578 58.200 -0.075 0.000 1.026 42 S CB -1.511 61.657 63.200 -0.053 0.000 0.908 42 S HN 0.219 nan 8.310 nan 0.000 0.479 43 V N 0.217 120.095 119.914 -0.061 0.000 2.379 43 V HA 0.058 4.178 4.120 0.000 0.000 0.245 43 V C 1.563 177.547 176.094 -0.184 0.000 1.044 43 V CA 1.767 64.044 62.300 -0.038 0.000 1.036 43 V CB -0.287 31.621 31.823 0.141 0.000 0.664 43 V HN 0.579 nan 8.190 nan 0.000 0.453 44 L N -0.017 120.984 121.223 -0.370 0.000 2.416 44 L HA 0.379 4.719 4.340 0.000 0.000 0.262 44 L C -2.279 174.464 176.870 -0.211 0.000 1.093 44 L CA -1.981 52.559 54.840 -0.501 0.000 0.801 44 L CB 0.282 41.745 42.059 -0.993 0.000 1.191 44 L HN 0.018 nan 8.230 nan 0.000 0.459 45 P HA -0.001 nan 4.420 nan 0.000 0.266 45 P C -0.732 176.584 177.300 0.027 0.000 1.195 45 P CA -0.063 63.030 63.100 -0.011 0.000 0.768 45 P CB 0.216 31.935 31.700 0.031 0.000 0.838 46 T N 4.587 119.126 114.554 -0.024 0.000 2.867 46 T HA 0.136 4.486 4.350 0.000 0.000 0.297 46 T C 0.147 174.775 174.700 -0.121 0.000 0.989 46 T CA 0.136 62.213 62.100 -0.037 0.000 1.159 46 T CB -0.217 68.623 68.868 -0.047 0.000 0.928 46 T HN 0.326 nan 8.240 nan 0.000 0.538 47 Q N 1.268 120.986 119.800 -0.137 0.000 2.553 47 Q HA 0.436 4.776 4.340 0.000 0.000 0.293 47 Q C -0.147 175.752 176.000 -0.168 0.000 1.038 47 Q CA -0.796 54.794 55.803 -0.355 0.000 0.777 47 Q CB 1.969 30.102 28.738 -1.008 0.000 1.487 47 Q HN 0.780 nan 8.270 nan 0.000 0.426 48 S N -0.209 115.412 115.700 -0.132 0.000 2.580 48 S HA 0.153 4.623 4.470 0.000 0.000 0.266 48 S C -0.029 174.600 174.600 0.049 0.000 1.354 48 S CA -0.471 57.728 58.200 -0.002 0.000 1.008 48 S CB 0.150 63.370 63.200 0.033 0.000 0.898 48 S HN 0.506 nan 8.310 nan 0.000 0.555 49 Y N 1.494 121.779 120.300 -0.026 0.000 2.650 49 Y HA 0.384 4.934 4.550 -0.000 0.000 0.331 49 Y C 1.400 177.289 175.900 -0.018 0.000 1.165 49 Y CA 0.980 59.062 58.100 -0.029 0.000 1.473 49 Y CB -0.393 38.045 38.460 -0.037 0.000 1.224 49 Y HN 1.210 nan 8.280 nan 0.000 0.533 50 G N 4.168 112.562 108.800 -0.676 0.000 2.195 50 G HA2 -0.390 3.570 3.960 0.000 0.000 0.224 50 G HA3 -0.390 3.570 3.960 0.000 0.000 0.224 50 G C 0.743 175.459 174.900 -0.307 0.000 0.990 50 G CA 0.336 45.081 45.100 -0.592 0.000 0.639 50 G HN 0.759 nan 8.290 nan 0.000 0.514 51 Y N 0.626 120.720 120.300 -0.343 0.000 2.242 51 Y HA 0.353 4.903 4.550 0.000 0.000 0.291 51 Y C 1.004 176.689 175.900 -0.359 0.000 1.137 51 Y CA 1.270 59.163 58.100 -0.346 0.000 1.181 51 Y CB 0.102 38.242 38.460 -0.534 0.000 0.989 51 Y HN 0.296 nan 8.280 nan 0.000 0.527 52 Y N 0.467 120.773 120.300 0.010 0.000 2.387 52 Y HA 0.446 4.996 4.550 -0.000 0.000 0.336 52 Y C -0.218 175.514 175.900 -0.281 0.000 1.067 52 Y CA -1.208 56.913 58.100 0.035 0.000 1.114 52 Y CB 0.861 39.466 38.460 0.241 0.000 1.208 52 Y HN -0.058 nan 8.280 nan 0.000 0.458 53 H N 0.976 120.200 119.070 0.258 0.000 2.821 53 H HA 0.361 4.918 4.556 0.000 0.000 0.373 53 H C -1.075 174.253 175.328 0.000 0.000 1.165 53 H CA -1.007 55.079 56.048 0.064 0.000 1.154 53 H CB 2.590 32.355 29.762 0.005 0.000 1.765 53 H HN 0.767 nan 8.280 nan 0.000 0.549 54 E N 1.393 121.517 120.200 -0.127 0.000 2.244 54 E HA 0.561 4.911 4.350 0.000 0.000 0.266 54 E C -1.519 174.743 176.600 -0.564 0.000 0.914 54 E CA -0.854 55.461 56.400 -0.143 0.000 0.794 54 E CB 2.245 31.948 29.700 0.004 0.000 1.210 54 E HN 0.376 nan 8.360 nan 0.000 0.414 55 Y N 0.027 120.324 120.300 -0.006 0.000 2.492 55 Y HA 0.278 4.828 4.550 -0.000 0.000 0.346 55 Y C -0.181 175.712 175.900 -0.011 0.000 0.997 55 Y CA -1.026 57.037 58.100 -0.062 0.000 1.025 55 Y CB 2.586 40.998 38.460 -0.079 0.000 1.263 55 Y HN 0.459 nan 8.280 nan 0.000 0.454 56 T N 2.559 117.192 114.554 0.131 0.000 2.919 56 T HA 0.341 4.691 4.350 0.000 0.000 0.302 56 T C -0.351 174.431 174.700 0.136 0.000 1.031 56 T CA -0.357 61.781 62.100 0.063 0.000 1.127 56 T CB 0.475 69.340 68.868 -0.005 0.000 0.952 56 T HN 0.313 nan 8.240 nan 0.000 0.540 57 V N 4.908 124.877 119.914 0.091 0.000 2.334 57 V HA 0.309 4.429 4.120 0.000 0.000 0.281 57 V C 0.488 176.644 176.094 0.102 0.000 1.016 57 V CA -0.785 61.598 62.300 0.138 0.000 0.832 57 V CB 0.806 32.752 31.823 0.207 0.000 0.999 57 V HN 0.787 nan 8.190 nan 0.000 0.439 58 I N 3.899 124.549 120.570 0.133 0.000 2.710 58 I HA 0.058 4.228 4.170 0.000 0.000 0.286 58 I C 0.745 176.916 176.117 0.089 0.000 1.181 58 I CA 0.730 62.108 61.300 0.129 0.000 1.430 58 I CB 0.708 38.807 38.000 0.165 0.000 1.367 58 I HN 0.515 nan 8.210 nan 0.000 0.577 59 T N 7.629 122.223 114.554 0.068 0.000 2.743 59 T HA 0.283 4.633 4.350 0.000 0.000 0.292 59 T C -2.251 172.480 174.700 0.051 0.000 0.972 59 T CA -1.177 60.951 62.100 0.047 0.000 0.967 59 T CB 0.958 69.837 68.868 0.019 0.000 0.926 59 T HN 0.305 nan 8.240 nan 0.000 0.459 60 P HA 0.210 nan 4.420 nan 0.000 0.262 60 P C 1.104 178.424 177.300 0.033 0.000 1.182 60 P CA 0.894 64.017 63.100 0.040 0.000 0.761 60 P CB 0.337 32.055 31.700 0.030 0.000 0.795 61 G N 2.119 110.939 108.800 0.035 0.000 2.225 61 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 61 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 61 G C 0.473 175.391 174.900 0.030 0.000 0.988 61 G CA 0.013 45.129 45.100 0.028 0.000 0.625 61 G HN 0.865 nan 8.290 nan 0.000 0.527 62 A N 0.050 122.892 122.820 0.037 0.000 2.425 62 A HA 0.690 5.010 4.320 0.000 0.000 0.249 62 A C 1.285 178.902 177.584 0.055 0.000 1.084 62 A CA 0.831 52.889 52.037 0.035 0.000 0.781 62 A CB 0.233 19.249 19.000 0.028 0.000 1.019 62 A HN 0.497 nan 8.150 nan 0.000 0.490 63 R N 0.351 120.877 120.500 0.043 0.000 2.200 63 R HA 0.039 4.379 4.340 0.000 0.000 0.208 63 R C 0.892 177.241 176.300 0.083 0.000 1.033 63 R CA 1.259 57.392 56.100 0.055 0.000 1.000 63 R CB -0.164 30.157 30.300 0.036 0.000 0.906 63 R HN 0.876 nan 8.270 nan 0.000 0.462 64 T N -2.955 111.637 114.554 0.064 0.000 2.841 64 T HA 0.292 4.642 4.350 0.000 0.000 0.276 64 T C 0.892 175.604 174.700 0.019 0.000 1.003 64 T CA -0.918 61.217 62.100 0.057 0.000 0.995 64 T CB 1.906 70.774 68.868 -0.001 0.000 1.260 64 T HN -0.121 nan 8.240 nan 0.000 0.581 65 R N -0.052 120.380 120.500 -0.113 0.000 2.241 65 R HA 0.241 4.582 4.340 0.000 0.000 0.224 65 R C 1.553 177.739 176.300 -0.190 0.000 1.101 65 R CA 1.007 56.891 56.100 -0.359 0.000 0.995 65 R CB -1.042 28.964 30.300 -0.491 0.000 0.870 65 R HN 1.030 nan 8.270 nan 0.000 0.463 66 G N -0.407 108.320 108.800 -0.121 0.000 2.645 66 G HA2 -0.355 3.605 3.960 0.000 0.000 0.239 66 G HA3 -0.355 3.605 3.960 0.000 0.000 0.239 66 G C 0.430 175.248 174.900 -0.136 0.000 1.331 66 G CA 0.195 45.229 45.100 -0.111 0.000 0.890 66 G HN 0.311 nan 8.290 nan 0.000 0.572 67 T N -2.168 112.309 114.554 -0.128 0.000 3.085 67 T HA 0.466 4.816 4.350 0.000 0.000 0.264 67 T C 0.817 175.391 174.700 -0.211 0.000 1.019 67 T CA 0.525 62.547 62.100 -0.131 0.000 0.910 67 T CB 0.109 68.893 68.868 -0.139 0.000 1.059 67 T HN 0.707 nan 8.240 nan 0.000 0.542 68 R N 1.336 121.725 120.500 -0.184 0.000 2.407 68 R HA 0.762 5.102 4.340 0.000 0.000 0.303 68 R C -0.333 175.827 176.300 -0.233 0.000 0.981 68 R CA -0.858 55.098 56.100 -0.241 0.000 0.905 68 R CB 1.038 31.312 30.300 -0.043 0.000 1.099 68 R HN 0.104 nan 8.270 nan 0.000 0.459 69 R N 2.083 122.374 120.500 -0.348 0.000 2.734 69 R HA 0.490 4.830 4.340 0.000 0.000 0.271 69 R C -0.902 175.362 176.300 -0.060 0.000 1.021 69 R CA -0.865 55.138 56.100 -0.162 0.000 0.893 69 R CB 1.667 31.836 30.300 -0.218 0.000 1.244 69 R HN 0.520 nan 8.270 nan 0.000 0.464 70 I N 2.383 123.021 120.570 0.114 0.000 2.465 70 I HA 0.375 4.545 4.170 0.000 0.000 0.291 70 I C -0.387 175.877 176.117 0.246 0.000 1.014 70 I CA -0.920 60.506 61.300 0.210 0.000 1.093 70 I CB 1.743 39.878 38.000 0.226 0.000 1.267 70 I HN 0.224 nan 8.210 nan 0.000 0.431 71 I N 5.458 126.174 120.570 0.243 0.000 2.362 71 I HA 0.298 4.469 4.170 0.000 0.000 0.289 71 I C -0.050 176.281 176.117 0.356 0.000 0.994 71 I CA -0.591 60.835 61.300 0.211 0.000 1.158 71 I CB 1.181 39.132 38.000 -0.083 0.000 1.315 71 I HN 0.524 nan 8.210 nan 0.000 0.451 72 C N 4.624 124.161 119.300 0.395 0.000 2.364 72 C HA 0.823 5.283 4.460 0.000 0.000 0.356 72 C C 1.004 176.236 174.990 0.403 0.000 1.201 72 C CA -0.424 58.789 59.018 0.324 0.000 2.227 72 C CB 1.086 28.971 27.740 0.243 0.000 2.387 72 C HN 0.953 nan 8.230 nan 0.000 0.546 73 G N 0.453 109.426 108.800 0.287 0.000 2.471 73 G HA2 0.459 4.419 3.960 0.000 0.000 0.332 73 G HA3 0.459 4.419 3.960 0.000 0.000 0.332 73 G C 0.150 174.822 174.900 -0.379 0.000 1.176 73 G CA -0.276 44.853 45.100 0.048 0.000 0.949 73 G HN 0.832 nan 8.290 nan 0.000 0.488 74 E N -0.179 119.365 120.200 -1.093 0.000 2.268 74 E HA 0.049 4.399 4.350 0.000 0.000 0.195 74 E C 1.667 178.097 176.600 -0.284 0.000 0.995 74 E CA 0.552 56.572 56.400 -0.634 0.000 0.836 74 E CB 0.127 29.433 29.700 -0.656 0.000 0.763 74 E HN 0.527 nan 8.360 nan 0.000 0.491 75 A N 1.192 123.910 122.820 -0.169 0.000 2.425 75 A HA 0.111 4.431 4.320 0.000 0.000 0.242 75 A C 0.298 177.868 177.584 -0.025 0.000 1.077 75 A CA -0.255 51.774 52.037 -0.012 0.000 0.781 75 A CB 0.293 19.350 19.000 0.095 0.000 1.020 75 A HN -0.010 nan 8.150 nan 0.000 0.494 76 T N 3.051 117.599 114.554 -0.011 0.000 2.822 76 T HA 0.154 4.504 4.350 0.000 0.000 0.288 76 T C 0.317 175.005 174.700 -0.020 0.000 0.991 76 T CA 0.924 63.014 62.100 -0.017 0.000 1.176 76 T CB -0.023 68.840 68.868 -0.008 0.000 0.951 76 T HN 0.704 nan 8.240 nan 0.000 0.526 77 Q N -0.083 119.698 119.800 -0.032 0.000 2.481 77 Q HA -0.205 4.135 4.340 0.000 0.000 0.258 77 Q C 0.051 176.008 176.000 -0.072 0.000 0.961 77 Q CA 0.946 56.721 55.803 -0.045 0.000 1.121 77 Q CB -1.608 27.107 28.738 -0.038 0.000 1.503 77 Q HN 0.921 nan 8.270 nan 0.000 0.544 78 E N 1.270 121.429 120.200 -0.067 0.000 2.001 78 E HA 0.206 4.556 4.350 0.000 0.000 0.279 78 E C -0.813 175.680 176.600 -0.178 0.000 1.045 78 E CA -0.076 56.247 56.400 -0.128 0.000 0.833 78 E CB 0.548 30.265 29.700 0.029 0.000 1.077 78 E HN 0.037 nan 8.360 nan 0.000 0.397 79 D N 3.942 124.135 120.400 -0.345 0.000 2.964 79 D HA 0.190 4.830 4.640 0.000 0.000 0.234 79 D C -1.212 174.890 176.300 -0.330 0.000 1.223 79 D CA -0.424 53.466 54.000 -0.184 0.000 0.889 79 D CB 1.305 42.074 40.800 -0.052 0.000 1.609 79 D HN 0.367 nan 8.370 nan 0.000 0.523 80 Y N 0.631 121.017 120.300 0.143 0.000 2.429 80 Y HA 0.349 4.899 4.550 -0.000 0.000 0.342 80 Y C -0.494 175.562 175.900 0.260 0.000 1.004 80 Y CA -1.014 57.199 58.100 0.189 0.000 1.075 80 Y CB 1.712 40.242 38.460 0.117 0.000 1.214 80 Y HN 0.333 nan 8.280 nan 0.000 0.455 81 Y N 1.560 122.031 120.300 0.285 0.000 2.341 81 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 81 Y C -0.416 175.535 175.900 0.085 0.000 1.014 81 Y CA -0.636 57.555 58.100 0.151 0.000 1.111 81 Y CB 1.669 40.172 38.460 0.071 0.000 1.194 81 Y HN 0.600 nan 8.280 nan 0.000 0.462 82 T N 3.813 117.874 114.554 -0.821 0.000 2.848 82 T HA 0.492 4.842 4.350 0.000 0.000 0.285 82 T C 0.440 174.470 174.700 -1.118 0.000 0.995 82 T CA -0.081 61.472 62.100 -0.910 0.000 0.970 82 T CB 0.725 68.969 68.868 -1.039 0.000 0.976 82 T HN 0.912 nan 8.240 nan 0.000 0.441 83 G N 2.296 110.668 108.800 -0.713 0.000 3.192 83 G HA2 0.183 4.143 3.960 0.000 0.000 0.239 83 G HA3 0.183 4.143 3.960 0.000 0.000 0.239 83 G C 0.283 175.021 174.900 -0.271 0.000 1.084 83 G CA -0.171 44.685 45.100 -0.408 0.000 0.784 83 G HN 0.767 nan 8.290 nan 0.000 0.540 84 D N -1.738 118.473 120.400 -0.315 0.000 2.788 84 D HA 0.081 4.722 4.640 0.000 0.000 0.289 84 D C 0.414 176.597 176.300 -0.195 0.000 1.340 84 D CA -1.142 52.735 54.000 -0.205 0.000 0.831 84 D CB -1.280 39.428 40.800 -0.152 0.000 1.103 84 D HN 0.296 nan 8.370 nan 0.000 0.476 85 H N 1.003 119.795 119.070 -0.465 0.000 2.750 85 H HA -0.288 4.268 4.556 0.000 0.000 0.327 85 H C -0.516 174.543 175.328 -0.448 0.000 1.199 85 H CA 0.959 56.664 56.048 -0.571 0.000 1.149 85 H CB -1.227 28.373 29.762 -0.271 0.000 1.543 85 H HN 0.410 nan 8.280 nan 0.000 0.427 86 Y N -4.040 115.983 120.300 -0.461 0.000 4.841 86 Y HA -0.383 4.167 4.550 0.000 0.000 0.242 86 Y C 1.677 177.358 175.900 -0.365 0.000 1.002 86 Y CA 1.228 59.028 58.100 -0.499 0.000 2.011 86 Y CB -2.073 36.315 38.460 -0.121 0.000 1.554 86 Y HN 0.480 nan 8.280 nan 0.000 0.618 87 A N -0.006 122.684 122.820 -0.218 0.000 1.854 87 A HA 0.153 4.473 4.320 0.000 0.000 0.214 87 A C 1.486 178.984 177.584 -0.143 0.000 1.192 87 A CA 1.922 53.899 52.037 -0.099 0.000 0.611 87 A CB -0.335 18.622 19.000 -0.071 0.000 0.832 87 A HN 0.704 nan 8.150 nan 0.000 0.442 88 T N -4.219 110.148 114.554 -0.312 0.000 2.916 88 T HA 0.703 5.053 4.350 0.000 0.000 0.292 88 T C -0.857 173.568 174.700 -0.458 0.000 1.055 88 T CA -0.711 61.268 62.100 -0.202 0.000 1.009 88 T CB 1.550 70.373 68.868 -0.076 0.000 1.118 88 T HN 0.109 nan 8.240 nan 0.000 0.497 89 F N -0.006 119.940 119.950 -0.007 0.000 2.588 89 F HA 0.690 5.218 4.527 0.000 0.000 0.310 89 F C 0.131 176.007 175.800 0.126 0.000 1.082 89 F CA -0.767 57.252 58.000 0.032 0.000 0.929 89 F CB 2.889 41.875 39.000 -0.025 0.000 1.254 89 F HN 0.679 nan 8.300 nan 0.000 0.455 90 S N 2.339 118.278 115.700 0.399 0.000 2.542 90 S HA 0.554 5.024 4.470 0.000 0.000 0.293 90 S C -1.157 173.645 174.600 0.336 0.000 1.089 90 S CA -0.713 57.677 58.200 0.315 0.000 0.961 90 S CB 1.883 65.223 63.200 0.234 0.000 1.062 90 S HN 0.503 nan 8.310 nan 0.000 0.483 91 L N 3.068 124.421 121.223 0.216 0.000 2.326 91 L HA 0.490 4.830 4.340 0.000 0.000 0.278 91 L C -0.894 175.982 176.870 0.010 0.000 1.092 91 L CA -0.438 54.409 54.840 0.010 0.000 0.810 91 L CB 0.583 42.637 42.059 -0.009 0.000 1.153 91 L HN 0.642 nan 8.230 nan 0.000 0.439 92 I N 3.698 124.242 120.570 -0.044 0.000 2.371 92 I HA 0.097 4.267 4.170 0.000 0.000 0.290 92 I C -0.114 175.977 176.117 -0.043 0.000 1.028 92 I CA -0.202 61.085 61.300 -0.022 0.000 1.345 92 I CB 1.180 39.175 38.000 -0.009 0.000 1.407 92 I HN 0.467 nan 8.210 nan 0.000 0.501 93 D N 6.131 126.513 120.400 -0.030 0.000 2.412 93 D HA 0.147 4.787 4.640 0.000 0.000 0.224 93 D C 0.468 176.750 176.300 -0.030 0.000 1.093 93 D CA -0.208 53.775 54.000 -0.028 0.000 0.850 93 D CB 1.195 41.985 40.800 -0.018 0.000 1.046 93 D HN 0.484 nan 8.370 nan 0.000 0.507 94 Q N 1.306 121.087 119.800 -0.032 0.000 2.482 94 Q HA -0.029 4.311 4.340 0.000 0.000 0.209 94 Q C 1.487 177.472 176.000 -0.025 0.000 0.961 94 Q CA 0.710 56.495 55.803 -0.030 0.000 0.945 94 Q CB 0.289 29.009 28.738 -0.030 0.000 1.012 94 Q HN 0.558 nan 8.270 nan 0.000 0.515 95 T N -2.920 111.621 114.554 -0.022 0.000 3.129 95 T HA 0.085 4.435 4.350 0.000 0.000 0.251 95 T C 0.789 175.479 174.700 -0.017 0.000 1.117 95 T CA 0.005 62.095 62.100 -0.018 0.000 1.034 95 T CB -0.402 68.458 68.868 -0.014 0.000 0.968 95 T HN 0.373 nan 8.240 nan 0.000 0.526 96 c N 0.000 118.588 118.600 -0.020 0.000 2.653 96 c HA 0.000 4.570 4.570 0.000 0.000 0.325 96 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 96 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568