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 1gmr_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 0.000 176.336 176.300 0.060 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.825 40.800 0.042 0.000 0.688 2 V N 1.374 121.328 119.914 0.067 0.000 2.509 2 V HA 0.250 4.370 4.120 0.000 0.000 0.284 2 V C 1.199 177.377 176.094 0.140 0.000 1.047 2 V CA -0.050 62.334 62.300 0.139 0.000 0.952 2 V CB 1.651 33.583 31.823 0.182 0.000 0.988 2 V HN 0.658 nan 8.190 nan 0.000 0.469 3 S N 2.764 118.561 115.700 0.161 0.000 2.423 3 S HA 0.227 4.697 4.470 0.000 0.000 0.231 3 S C 0.750 175.415 174.600 0.107 0.000 1.014 3 S CA 0.968 59.239 58.200 0.119 0.000 0.965 3 S CB 0.027 63.291 63.200 0.107 0.000 0.785 3 S HN 1.237 nan 8.310 nan 0.000 0.495 4 G N -0.419 108.455 108.800 0.123 0.000 2.343 4 G HA2 0.308 4.268 3.960 0.000 0.000 0.289 4 G HA3 0.308 4.268 3.960 0.000 0.000 0.289 4 G C -1.425 173.539 174.900 0.107 0.000 1.295 4 G CA -0.855 44.303 45.100 0.096 0.000 0.869 4 G HN 0.005 nan 8.290 nan 0.000 0.522 5 T N 0.096 114.694 114.554 0.075 0.000 2.829 5 T HA 0.657 5.007 4.350 0.000 0.000 0.282 5 T C -0.288 174.438 174.700 0.044 0.000 0.990 5 T CA -0.330 61.805 62.100 0.058 0.000 1.028 5 T CB 1.601 70.490 68.868 0.036 0.000 0.951 5 T HN 0.785 nan 8.240 nan 0.000 0.460 6 V N 1.902 121.837 119.914 0.036 0.000 2.735 6 V HA 0.332 4.452 4.120 0.000 0.000 0.310 6 V C 0.188 176.276 176.094 -0.010 0.000 1.061 6 V CA -1.074 61.233 62.300 0.012 0.000 0.913 6 V CB 1.948 33.777 31.823 0.009 0.000 1.005 6 V HN 1.037 nan 8.190 nan 0.000 0.428 7 c N 3.673 122.261 118.600 -0.020 0.000 2.662 7 c HA 0.133 4.703 4.570 0.000 0.000 0.420 7 c C 1.931 175.992 174.090 -0.048 0.000 1.314 7 c CA -0.097 56.215 56.329 -0.028 0.000 1.963 7 c CB 0.158 42.653 42.510 -0.025 0.000 2.686 7 c HN 0.938 nan 8.230 nan 0.000 0.609 8 L N 4.236 125.432 121.223 -0.046 0.000 2.079 8 L HA -0.117 4.223 4.340 0.000 0.000 0.210 8 L C 2.609 179.438 176.870 -0.068 0.000 1.081 8 L CA 2.618 57.421 54.840 -0.061 0.000 0.752 8 L CB -0.738 41.296 42.059 -0.042 0.000 0.896 8 L HN 0.872 nan 8.230 nan 0.000 0.433 9 S N -0.835 114.835 115.700 -0.050 0.000 2.442 9 S HA -0.072 4.398 4.470 0.000 0.000 0.236 9 S C 1.869 176.437 174.600 -0.054 0.000 1.007 9 S CA 0.745 58.918 58.200 -0.045 0.000 0.965 9 S CB -0.723 62.458 63.200 -0.031 0.000 0.773 9 S HN 0.512 nan 8.310 nan 0.000 0.504 10 A N 0.386 123.167 122.820 -0.064 0.000 2.238 10 A HA 0.535 4.855 4.320 0.000 0.000 0.210 10 A C 0.851 178.368 177.584 -0.111 0.000 1.179 10 A CA -0.241 51.755 52.037 -0.068 0.000 0.827 10 A CB -0.162 18.807 19.000 -0.052 0.000 0.856 10 A HN 0.528 nan 8.150 nan 0.000 0.488 11 L N -0.028 121.099 121.223 -0.159 0.000 2.400 11 L HA 0.357 4.697 4.340 0.000 0.000 0.264 11 L C -2.267 174.488 176.870 -0.192 0.000 1.061 11 L CA -2.391 52.281 54.840 -0.280 0.000 0.799 11 L CB 0.763 42.584 42.059 -0.397 0.000 1.240 11 L HN -0.013 nan 8.230 nan 0.000 0.461 12 P HA 0.040 nan 4.420 nan 0.000 0.267 12 P C -2.060 175.201 177.300 -0.066 0.000 1.200 12 P CA -0.911 62.139 63.100 -0.085 0.000 0.772 12 P CB 0.027 31.707 31.700 -0.034 0.000 0.855 13 P HA -0.165 nan 4.420 nan 0.000 0.219 13 P C 0.814 178.117 177.300 0.005 0.000 1.146 13 P CA 1.427 64.517 63.100 -0.017 0.000 0.808 13 P CB 0.164 31.859 31.700 -0.009 0.000 0.779 14 E N 0.359 120.573 120.200 0.024 0.000 2.204 14 E HA -0.089 4.261 4.350 0.000 0.000 0.195 14 E C 2.224 178.868 176.600 0.074 0.000 0.990 14 E CA 1.294 57.729 56.400 0.059 0.000 0.821 14 E CB -1.088 28.663 29.700 0.084 0.000 0.750 14 E HN 0.241 nan 8.360 nan 0.000 0.477 15 A N 0.216 123.064 122.820 0.047 0.000 1.902 15 A HA -0.195 4.125 4.320 0.000 0.000 0.217 15 A C 2.319 179.928 177.584 0.042 0.000 1.181 15 A CA 1.938 54.012 52.037 0.062 0.000 0.623 15 A CB -0.911 18.049 19.000 -0.067 0.000 0.818 15 A HN 0.258 nan 8.150 nan 0.000 0.443 16 T N 0.350 114.909 114.554 0.008 0.000 2.708 16 T HA -0.134 4.216 4.350 0.000 0.000 0.266 16 T C 1.521 176.233 174.700 0.019 0.000 1.037 16 T CA 1.546 63.648 62.100 0.004 0.000 1.146 16 T CB -0.434 68.428 68.868 -0.010 0.000 0.865 16 T HN 0.480 nan 8.240 nan 0.000 0.435 17 D N 0.992 121.412 120.400 0.033 0.000 2.104 17 D HA -0.080 4.560 4.640 0.000 0.000 0.194 17 D C 2.341 178.681 176.300 0.066 0.000 0.994 17 D CA 1.339 55.365 54.000 0.043 0.000 0.830 17 D CB -0.667 40.166 40.800 0.055 0.000 0.959 17 D HN 0.344 nan 8.370 nan 0.000 0.452 18 T N 1.419 116.032 114.554 0.099 0.000 2.684 18 T HA -0.096 4.254 4.350 0.000 0.000 0.267 18 T C 2.264 177.008 174.700 0.073 0.000 1.036 18 T CA 0.595 62.778 62.100 0.138 0.000 1.148 18 T CB -0.363 68.608 68.868 0.171 0.000 0.863 18 T HN 0.126 nan 8.240 nan 0.000 0.436 19 L N 1.056 122.300 121.223 0.035 0.000 2.083 19 L HA -0.119 4.221 4.340 0.000 0.000 0.209 19 L C 2.582 179.443 176.870 -0.015 0.000 1.083 19 L CA 0.912 55.746 54.840 -0.009 0.000 0.752 19 L CB -0.595 41.461 42.059 -0.007 0.000 0.899 19 L HN 0.221 nan 8.230 nan 0.000 0.433 20 N N 0.120 118.818 118.700 -0.004 0.000 2.120 20 N HA -0.149 4.591 4.740 0.000 0.000 0.188 20 N C 1.923 177.412 175.510 -0.036 0.000 1.024 20 N CA 1.208 54.247 53.050 -0.020 0.000 0.852 20 N CB -0.270 38.208 38.487 -0.016 0.000 1.003 20 N HN 0.297 nan 8.380 nan 0.000 0.424 21 L N 0.489 121.701 121.223 -0.020 0.000 2.056 21 L HA -0.066 4.274 4.340 0.000 0.000 0.207 21 L C 2.132 178.979 176.870 -0.038 0.000 1.078 21 L CA 0.817 55.602 54.840 -0.092 0.000 0.749 21 L CB -0.358 41.677 42.059 -0.041 0.000 0.901 21 L HN 0.102 nan 8.230 nan 0.000 0.433 22 I N 0.013 120.625 120.570 0.070 0.000 2.226 22 I HA -0.279 3.891 4.170 0.000 0.000 0.245 22 I C 2.796 178.901 176.117 -0.019 0.000 1.100 22 I CA 1.151 62.451 61.300 -0.001 0.000 1.374 22 I CB -0.448 37.376 38.000 -0.294 0.000 1.057 22 I HN 0.194 nan 8.210 nan 0.000 0.413 23 A N 0.474 123.270 122.820 -0.040 0.000 1.978 23 A HA -0.205 4.115 4.320 0.000 0.000 0.220 23 A C 2.323 179.884 177.584 -0.038 0.000 1.170 23 A CA 2.179 54.194 52.037 -0.038 0.000 0.636 23 A CB -0.611 18.367 19.000 -0.037 0.000 0.810 23 A HN 0.535 nan 8.150 nan 0.000 0.448 24 S N -2.221 113.444 115.700 -0.058 0.000 2.540 24 S HA 0.171 4.641 4.470 0.000 0.000 0.218 24 S C 0.206 174.757 174.600 -0.082 0.000 0.977 24 S CA 0.534 58.691 58.200 -0.072 0.000 0.918 24 S CB -0.019 63.124 63.200 -0.094 0.000 0.806 24 S HN 0.469 nan 8.310 nan 0.000 0.496 25 D N 1.428 121.799 120.400 -0.048 0.000 2.775 25 D HA -0.105 4.535 4.640 0.000 0.000 0.235 25 D C 0.687 176.866 176.300 -0.201 0.000 1.120 25 D CA 1.313 55.320 54.000 0.012 0.000 0.708 25 D CB -1.460 39.360 40.800 0.033 0.000 1.084 25 D HN 1.037 nan 8.370 nan 0.000 0.434 26 G N -0.184 108.209 108.800 -0.678 0.000 2.660 26 G HA2 -0.220 3.741 3.960 0.000 0.000 0.215 26 G HA3 -0.220 3.741 3.960 0.000 0.000 0.215 26 G C -2.542 172.049 174.900 -0.515 0.000 1.345 26 G CA -0.257 44.107 45.100 -1.226 0.000 0.877 26 G HN 0.227 nan 8.290 nan 0.000 0.549 27 P HA 0.573 nan 4.420 nan 0.000 0.274 27 P C -0.819 176.176 177.300 -0.508 0.000 1.231 27 P CA -0.028 62.852 63.100 -0.368 0.000 0.790 27 P CB 0.497 32.114 31.700 -0.139 0.000 0.951 28 F N 1.334 121.328 119.950 0.073 0.000 2.458 28 F HA 0.333 4.860 4.527 0.000 0.000 0.330 28 F C -0.576 175.263 175.800 0.065 0.000 1.082 28 F CA -1.969 56.094 58.000 0.105 0.000 0.995 28 F CB 0.310 39.418 39.000 0.180 0.000 1.170 28 F HN 0.255 nan 8.300 nan 0.000 0.478 29 P HA -0.129 nan 4.420 nan 0.000 0.218 29 P C -0.600 176.625 177.300 -0.125 0.000 1.149 29 P CA 1.515 64.620 63.100 0.007 0.000 0.817 29 P CB 0.160 31.836 31.700 -0.040 0.000 0.785 30 Y N -0.439 119.963 120.300 0.170 0.000 2.468 30 Y HA 0.205 4.755 4.550 0.000 0.000 0.342 30 Y C 2.000 177.963 175.900 0.106 0.000 1.021 30 Y CA -0.473 57.695 58.100 0.113 0.000 1.079 30 Y CB 1.611 40.125 38.460 0.091 0.000 1.226 30 Y HN -0.204 nan 8.280 nan 0.000 0.460 31 S N 0.143 115.996 115.700 0.254 0.000 2.419 31 S HA -0.207 4.263 4.470 0.000 0.000 0.233 31 S C 1.143 175.809 174.600 0.110 0.000 1.016 31 S CA 1.298 59.593 58.200 0.158 0.000 0.974 31 S CB -0.198 63.075 63.200 0.122 0.000 0.786 31 S HN 0.778 nan 8.310 nan 0.000 0.492 32 Q N 1.679 121.543 119.800 0.108 0.000 2.436 32 Q HA 0.199 4.539 4.340 0.000 0.000 0.209 32 Q C -0.362 175.596 176.000 -0.071 0.000 0.965 32 Q CA 0.517 56.335 55.803 0.025 0.000 0.910 32 Q CB -0.388 28.356 28.738 0.010 0.000 0.980 32 Q HN 0.540 nan 8.270 nan 0.000 0.491 33 D N 0.098 120.462 120.400 -0.060 0.000 2.417 33 D HA 0.297 4.937 4.640 0.000 0.000 0.250 33 D C 1.047 177.027 176.300 -0.534 0.000 1.166 33 D CA 1.091 54.898 54.000 -0.322 0.000 0.881 33 D CB 0.845 41.502 40.800 -0.239 0.000 1.164 33 D HN 0.328 nan 8.370 nan 0.000 0.467 34 G N 1.013 109.234 108.800 -0.965 0.000 2.179 34 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 34 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 34 G C 0.476 175.216 174.900 -0.267 0.000 0.990 34 G CA 0.126 44.761 45.100 -0.775 0.000 0.646 34 G HN 0.671 nan 8.290 nan 0.000 0.517 35 V N -0.748 119.049 119.914 -0.195 0.000 3.185 35 V HA 0.715 4.835 4.120 0.000 0.000 0.305 35 V C 1.357 177.458 176.094 0.012 0.000 1.090 35 V CA -0.657 61.626 62.300 -0.029 0.000 1.107 35 V CB 1.447 33.257 31.823 -0.022 0.000 1.061 35 V HN 0.613 nan 8.190 nan 0.000 0.480 36 V N 3.280 123.169 119.914 -0.041 0.000 2.655 36 V HA 0.129 4.249 4.120 0.000 0.000 0.300 36 V C 0.056 176.083 176.094 -0.113 0.000 1.044 36 V CA 0.223 62.365 62.300 -0.263 0.000 1.095 36 V CB 0.451 32.010 31.823 -0.440 0.000 0.952 36 V HN 0.780 nan 8.190 nan 0.000 0.485 37 F N 4.252 124.053 119.950 -0.248 0.000 2.405 37 F HA 0.338 4.865 4.527 -0.000 0.000 0.355 37 F C 1.181 176.884 175.800 -0.161 0.000 1.121 37 F CA -0.365 57.502 58.000 -0.222 0.000 1.112 37 F CB 1.342 40.215 39.000 -0.210 0.000 1.126 37 F HN 0.601 nan 8.300 nan 0.000 0.481 38 Q N 2.809 122.123 119.800 -0.810 0.000 2.369 38 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 38 Q C 0.524 176.163 176.000 -0.602 0.000 0.963 38 Q CA 0.794 56.301 55.803 -0.493 0.000 0.894 38 Q CB -0.141 28.408 28.738 -0.315 0.000 0.965 38 Q HN 0.799 nan 8.270 nan 0.000 0.475 39 N N 0.505 118.464 118.700 -1.235 0.000 2.740 39 N HA -0.237 4.503 4.740 0.000 0.000 0.248 39 N C 0.479 175.752 175.510 -0.394 0.000 1.062 39 N CA 0.832 53.466 53.050 -0.693 0.000 0.704 39 N CB -0.727 37.570 38.487 -0.317 0.000 0.968 39 N HN 0.351 nan 8.380 nan 0.000 0.547 40 R N 0.078 120.328 120.500 -0.418 0.000 2.096 40 R HA -0.113 4.227 4.340 0.000 0.000 0.235 40 R C 0.934 177.149 176.300 -0.141 0.000 1.127 40 R CA 1.903 57.864 56.100 -0.231 0.000 0.968 40 R CB 0.021 30.186 30.300 -0.225 0.000 0.861 40 R HN 0.340 nan 8.270 nan 0.000 0.440 41 E N -0.170 119.959 120.200 -0.119 0.000 2.502 41 E HA 0.045 4.395 4.350 0.000 0.000 0.194 41 E C 0.334 176.910 176.600 -0.040 0.000 1.062 41 E CA 0.528 56.904 56.400 -0.042 0.000 0.867 41 E CB 0.575 30.289 29.700 0.023 0.000 0.888 41 E HN 0.234 nan 8.360 nan 0.000 0.510 42 S N -0.832 114.821 115.700 -0.079 0.000 3.561 42 S HA -0.196 4.275 4.470 0.000 0.000 0.318 42 S C 1.097 175.655 174.600 -0.070 0.000 1.181 42 S CA 0.471 58.625 58.200 -0.077 0.000 0.916 42 S CB -1.577 61.590 63.200 -0.055 0.000 0.966 42 S HN 0.213 nan 8.310 nan 0.000 0.550 43 V N 0.194 120.071 119.914 -0.062 0.000 2.379 43 V HA 0.049 4.169 4.120 0.000 0.000 0.245 43 V C 1.525 177.495 176.094 -0.207 0.000 1.044 43 V CA 1.771 64.046 62.300 -0.042 0.000 1.036 43 V CB -0.305 31.614 31.823 0.160 0.000 0.664 43 V HN 0.550 nan 8.190 nan 0.000 0.453 44 L N -0.010 120.971 121.223 -0.403 0.000 2.387 44 L HA 0.396 4.736 4.340 0.000 0.000 0.266 44 L C -2.298 174.434 176.870 -0.230 0.000 1.059 44 L CA -2.041 52.486 54.840 -0.522 0.000 0.801 44 L CB 0.347 41.796 42.059 -1.017 0.000 1.223 44 L HN 0.017 nan 8.230 nan 0.000 0.456 45 P HA -0.027 nan 4.420 nan 0.000 0.265 45 P C -0.665 176.637 177.300 0.003 0.000 1.187 45 P CA 0.052 63.134 63.100 -0.030 0.000 0.766 45 P CB 0.154 31.860 31.700 0.010 0.000 0.820 46 T N 4.760 119.288 114.554 -0.042 0.000 2.867 46 T HA 0.142 4.492 4.350 0.000 0.000 0.297 46 T C 0.179 174.802 174.700 -0.129 0.000 0.989 46 T CA 0.185 62.254 62.100 -0.052 0.000 1.159 46 T CB -0.189 68.647 68.868 -0.053 0.000 0.928 46 T HN 0.333 nan 8.240 nan 0.000 0.538 47 Q N 1.176 120.890 119.800 -0.142 0.000 2.565 47 Q HA 0.426 4.766 4.340 0.000 0.000 0.294 47 Q C -0.196 175.715 176.000 -0.149 0.000 1.005 47 Q CA -0.767 54.841 55.803 -0.325 0.000 0.771 47 Q CB 1.901 30.093 28.738 -0.909 0.000 1.486 47 Q HN 0.774 nan 8.270 nan 0.000 0.422 48 S N -0.237 115.400 115.700 -0.105 0.000 2.580 48 S HA 0.177 4.647 4.470 0.000 0.000 0.266 48 S C -0.033 174.600 174.600 0.054 0.000 1.354 48 S CA -0.463 57.744 58.200 0.011 0.000 1.008 48 S CB 0.151 63.376 63.200 0.043 0.000 0.898 48 S HN 0.497 nan 8.310 nan 0.000 0.555 49 Y N 1.608 121.894 120.300 -0.023 0.000 2.632 49 Y HA 0.381 4.931 4.550 -0.000 0.000 0.329 49 Y C 1.397 177.286 175.900 -0.018 0.000 1.174 49 Y CA 0.946 59.028 58.100 -0.029 0.000 1.469 49 Y CB -0.401 38.037 38.460 -0.037 0.000 1.242 49 Y HN 1.249 nan 8.280 nan 0.000 0.540 50 G N 4.184 112.574 108.800 -0.682 0.000 2.176 50 G HA2 -0.398 3.562 3.960 0.000 0.000 0.232 50 G HA3 -0.398 3.562 3.960 0.000 0.000 0.232 50 G C 0.681 175.405 174.900 -0.294 0.000 0.986 50 G CA 0.373 45.120 45.100 -0.588 0.000 0.643 50 G HN 0.789 nan 8.290 nan 0.000 0.522 51 Y N 0.583 120.674 120.300 -0.347 0.000 2.314 51 Y HA 0.385 4.936 4.550 0.000 0.000 0.293 51 Y C 1.030 176.685 175.900 -0.409 0.000 1.129 51 Y CA 1.032 58.912 58.100 -0.367 0.000 1.201 51 Y CB 0.117 38.243 38.460 -0.557 0.000 0.999 51 Y HN 0.287 nan 8.280 nan 0.000 0.541 52 Y N 0.810 121.126 120.300 0.027 0.000 2.361 52 Y HA 0.424 4.974 4.550 -0.000 0.000 0.332 52 Y C -0.199 175.500 175.900 -0.335 0.000 1.101 52 Y CA -1.141 56.970 58.100 0.018 0.000 1.137 52 Y CB 0.744 39.327 38.460 0.206 0.000 1.207 52 Y HN -0.035 nan 8.280 nan 0.000 0.463 53 H N 0.992 120.217 119.070 0.260 0.000 2.768 53 H HA 0.333 4.889 4.556 0.000 0.000 0.371 53 H C -1.078 174.282 175.328 0.052 0.000 1.151 53 H CA -1.030 55.066 56.048 0.080 0.000 1.165 53 H CB 2.458 32.221 29.762 0.002 0.000 1.722 53 H HN 0.730 nan 8.280 nan 0.000 0.543 54 E N 1.600 121.763 120.200 -0.062 0.000 2.195 54 E HA 0.540 4.890 4.350 0.000 0.000 0.271 54 E C -1.514 174.772 176.600 -0.525 0.000 0.923 54 E CA -0.806 55.538 56.400 -0.093 0.000 0.790 54 E CB 1.880 31.600 29.700 0.034 0.000 1.155 54 E HN 0.376 nan 8.360 nan 0.000 0.402 55 Y N 0.470 120.770 120.300 -0.000 0.000 2.457 55 Y HA 0.286 4.836 4.550 -0.000 0.000 0.343 55 Y C -0.213 175.691 175.900 0.007 0.000 0.994 55 Y CA -1.091 56.977 58.100 -0.053 0.000 1.031 55 Y CB 2.523 40.941 38.460 -0.069 0.000 1.246 55 Y HN 0.474 nan 8.280 nan 0.000 0.449 56 T N 2.654 117.297 114.554 0.148 0.000 2.919 56 T HA 0.336 4.686 4.350 0.000 0.000 0.302 56 T C -0.292 174.505 174.700 0.163 0.000 1.031 56 T CA -0.397 61.758 62.100 0.091 0.000 1.127 56 T CB 0.628 69.521 68.868 0.041 0.000 0.952 56 T HN 0.321 nan 8.240 nan 0.000 0.540 57 V N 4.720 124.705 119.914 0.118 0.000 2.313 57 V HA 0.287 4.407 4.120 0.000 0.000 0.278 57 V C 0.515 176.688 176.094 0.131 0.000 1.017 57 V CA -0.772 61.624 62.300 0.161 0.000 0.823 57 V CB 0.653 32.612 31.823 0.228 0.000 1.010 57 V HN 0.787 nan 8.190 nan 0.000 0.443 58 I N 3.997 124.663 120.570 0.161 0.000 2.752 58 I HA -0.003 4.167 4.170 0.000 0.000 0.289 58 I C 0.789 176.971 176.117 0.108 0.000 1.197 58 I CA 0.861 62.253 61.300 0.154 0.000 1.432 58 I CB 0.478 38.579 38.000 0.168 0.000 1.359 58 I HN 0.511 nan 8.210 nan 0.000 0.571 59 T N 7.855 122.461 114.554 0.087 0.000 2.738 59 T HA 0.264 4.614 4.350 0.000 0.000 0.298 59 T C -2.185 172.551 174.700 0.061 0.000 0.962 59 T CA -1.141 60.996 62.100 0.062 0.000 0.972 59 T CB 0.820 69.709 68.868 0.035 0.000 0.928 59 T HN 0.323 nan 8.240 nan 0.000 0.474 60 P HA 0.180 nan 4.420 nan 0.000 0.261 60 P C 1.118 178.440 177.300 0.037 0.000 1.183 60 P CA 1.048 64.174 63.100 0.044 0.000 0.761 60 P CB 0.306 32.026 31.700 0.034 0.000 0.785 61 G N 2.237 111.060 108.800 0.038 0.000 2.268 61 G HA2 -0.229 3.731 3.960 0.000 0.000 0.240 61 G HA3 -0.229 3.731 3.960 0.000 0.000 0.240 61 G C 0.486 175.406 174.900 0.033 0.000 1.010 61 G CA -0.015 45.103 45.100 0.030 0.000 0.618 61 G HN 0.861 nan 8.290 nan 0.000 0.516 62 A N 0.214 123.058 122.820 0.041 0.000 2.462 62 A HA 0.665 4.985 4.320 0.000 0.000 0.243 62 A C 1.279 178.898 177.584 0.058 0.000 1.076 62 A CA 0.931 52.993 52.037 0.040 0.000 0.773 62 A CB 0.192 19.215 19.000 0.038 0.000 1.010 62 A HN 0.517 nan 8.150 nan 0.000 0.493 63 R N 0.352 120.878 120.500 0.044 0.000 2.240 63 R HA 0.041 4.381 4.340 0.000 0.000 0.203 63 R C 0.803 177.147 176.300 0.074 0.000 1.011 63 R CA 1.215 57.348 56.100 0.055 0.000 1.007 63 R CB -0.123 30.199 30.300 0.036 0.000 0.911 63 R HN 0.887 nan 8.270 nan 0.000 0.468 64 T N -3.067 111.518 114.554 0.051 0.000 2.841 64 T HA 0.299 4.649 4.350 0.000 0.000 0.276 64 T C 0.850 175.549 174.700 -0.001 0.000 1.003 64 T CA -0.935 61.185 62.100 0.032 0.000 0.995 64 T CB 1.794 70.653 68.868 -0.015 0.000 1.260 64 T HN -0.119 nan 8.240 nan 0.000 0.581 65 R N 0.025 120.443 120.500 -0.137 0.000 2.285 65 R HA 0.244 4.584 4.340 0.000 0.000 0.213 65 R C 1.641 177.848 176.300 -0.154 0.000 1.068 65 R CA 0.815 56.727 56.100 -0.313 0.000 1.004 65 R CB -1.075 28.919 30.300 -0.509 0.000 0.873 65 R HN 0.999 nan 8.270 nan 0.000 0.467 66 G N 0.090 108.829 108.800 -0.102 0.000 2.575 66 G HA2 -0.401 3.559 3.960 0.000 0.000 0.267 66 G HA3 -0.401 3.559 3.960 0.000 0.000 0.267 66 G C 0.552 175.386 174.900 -0.110 0.000 1.264 66 G CA 0.487 45.534 45.100 -0.087 0.000 0.935 66 G HN 0.346 nan 8.290 nan 0.000 0.568 67 T N -2.068 112.422 114.554 -0.106 0.000 3.044 67 T HA 0.431 4.781 4.350 0.000 0.000 0.260 67 T C 0.881 175.450 174.700 -0.218 0.000 1.019 67 T CA 0.612 62.632 62.100 -0.133 0.000 0.921 67 T CB 0.156 68.949 68.868 -0.125 0.000 1.053 67 T HN 0.714 nan 8.240 nan 0.000 0.533 68 R N 1.513 121.907 120.500 -0.177 0.000 2.368 68 R HA 0.729 5.069 4.340 0.000 0.000 0.302 68 R C -0.276 175.891 176.300 -0.223 0.000 1.002 68 R CA -0.730 55.230 56.100 -0.234 0.000 0.929 68 R CB 0.885 31.170 30.300 -0.026 0.000 1.073 68 R HN 0.130 nan 8.270 nan 0.000 0.464 69 R N 2.331 122.621 120.500 -0.351 0.000 2.710 69 R HA 0.448 4.788 4.340 0.000 0.000 0.270 69 R C -0.885 175.367 176.300 -0.080 0.000 1.021 69 R CA -0.864 55.143 56.100 -0.155 0.000 0.889 69 R CB 1.791 31.995 30.300 -0.159 0.000 1.243 69 R HN 0.511 nan 8.270 nan 0.000 0.464 70 I N 2.732 123.369 120.570 0.112 0.000 2.404 70 I HA 0.362 4.532 4.170 0.000 0.000 0.293 70 I C -0.195 176.071 176.117 0.248 0.000 0.992 70 I CA -0.826 60.597 61.300 0.204 0.000 1.149 70 I CB 1.509 39.643 38.000 0.224 0.000 1.315 70 I HN 0.231 nan 8.210 nan 0.000 0.446 71 I N 5.657 126.374 120.570 0.245 0.000 2.339 71 I HA 0.296 4.466 4.170 0.000 0.000 0.290 71 I C -0.118 176.217 176.117 0.365 0.000 0.994 71 I CA -0.417 61.015 61.300 0.220 0.000 1.191 71 I CB 1.236 39.200 38.000 -0.060 0.000 1.343 71 I HN 0.528 nan 8.210 nan 0.000 0.458 72 C N 4.663 124.200 119.300 0.396 0.000 2.365 72 C HA 0.836 5.296 4.460 0.000 0.000 0.349 72 C C 0.989 176.214 174.990 0.391 0.000 1.191 72 C CA -0.338 58.870 59.018 0.318 0.000 2.114 72 C CB 1.218 29.101 27.740 0.238 0.000 2.367 72 C HN 0.965 nan 8.230 nan 0.000 0.530 73 G N 0.498 109.457 108.800 0.265 0.000 2.597 73 G HA2 0.470 4.430 3.960 0.000 0.000 0.317 73 G HA3 0.470 4.430 3.960 0.000 0.000 0.317 73 G C 0.099 174.751 174.900 -0.413 0.000 1.230 73 G CA -0.260 44.835 45.100 -0.009 0.000 0.996 73 G HN 0.810 nan 8.290 nan 0.000 0.490 74 E N -0.427 119.070 120.200 -1.171 0.000 2.358 74 E HA 0.141 4.491 4.350 0.000 0.000 0.195 74 E C 1.564 177.995 176.600 -0.282 0.000 1.010 74 E CA 0.308 56.324 56.400 -0.640 0.000 0.856 74 E CB 0.224 29.522 29.700 -0.669 0.000 0.795 74 E HN 0.510 nan 8.360 nan 0.000 0.504 75 A N 1.255 123.981 122.820 -0.156 0.000 2.425 75 A HA 0.106 4.426 4.320 0.000 0.000 0.242 75 A C 0.315 177.884 177.584 -0.026 0.000 1.077 75 A CA -0.216 51.816 52.037 -0.007 0.000 0.781 75 A CB 0.253 19.311 19.000 0.097 0.000 1.020 75 A HN -0.008 nan 8.150 nan 0.000 0.494 76 T N 3.244 117.790 114.554 -0.013 0.000 2.822 76 T HA 0.167 4.517 4.350 0.000 0.000 0.288 76 T C 0.378 175.065 174.700 -0.021 0.000 0.991 76 T CA 0.977 63.066 62.100 -0.018 0.000 1.176 76 T CB -0.049 68.813 68.868 -0.009 0.000 0.951 76 T HN 0.730 nan 8.240 nan 0.000 0.526 77 Q N -0.247 119.533 119.800 -0.034 0.000 2.452 77 Q HA -0.206 4.134 4.340 0.000 0.000 0.248 77 Q C 0.032 175.987 176.000 -0.076 0.000 0.874 77 Q CA 0.932 56.707 55.803 -0.046 0.000 1.208 77 Q CB -1.631 27.083 28.738 -0.040 0.000 1.569 77 Q HN 0.902 nan 8.270 nan 0.000 0.579 78 E N 1.323 121.482 120.200 -0.068 0.000 2.052 78 E HA 0.187 4.537 4.350 0.000 0.000 0.283 78 E C -0.775 175.716 176.600 -0.182 0.000 1.071 78 E CA -0.020 56.299 56.400 -0.134 0.000 0.851 78 E CB 0.537 30.255 29.700 0.031 0.000 1.066 78 E HN 0.034 nan 8.360 nan 0.000 0.396 79 D N 3.902 124.089 120.400 -0.355 0.000 2.964 79 D HA 0.196 4.836 4.640 0.000 0.000 0.234 79 D C -1.229 174.856 176.300 -0.357 0.000 1.223 79 D CA -0.404 53.480 54.000 -0.194 0.000 0.889 79 D CB 1.261 42.026 40.800 -0.057 0.000 1.609 79 D HN 0.361 nan 8.370 nan 0.000 0.523 80 Y N 0.544 120.933 120.300 0.148 0.000 2.485 80 Y HA 0.376 4.926 4.550 -0.000 0.000 0.345 80 Y C -0.512 175.542 175.900 0.257 0.000 0.998 80 Y CA -1.061 57.157 58.100 0.196 0.000 1.059 80 Y CB 1.782 40.335 38.460 0.155 0.000 1.234 80 Y HN 0.328 nan 8.280 nan 0.000 0.461 81 Y N 1.283 121.758 120.300 0.293 0.000 2.360 81 Y HA 0.583 5.133 4.550 -0.000 0.000 0.337 81 Y C -0.451 175.510 175.900 0.101 0.000 1.039 81 Y CA -0.591 57.605 58.100 0.161 0.000 1.109 81 Y CB 1.760 40.268 38.460 0.079 0.000 1.201 81 Y HN 0.613 nan 8.280 nan 0.000 0.458 82 T N 3.703 117.772 114.554 -0.809 0.000 2.848 82 T HA 0.477 4.827 4.350 0.000 0.000 0.285 82 T C 0.404 174.441 174.700 -1.105 0.000 0.995 82 T CA -0.084 61.500 62.100 -0.860 0.000 0.970 82 T CB 0.772 69.054 68.868 -0.977 0.000 0.976 82 T HN 0.911 nan 8.240 nan 0.000 0.441 83 G N 2.178 110.582 108.800 -0.661 0.000 3.159 83 G HA2 0.188 4.148 3.960 0.000 0.000 0.232 83 G HA3 0.188 4.148 3.960 0.000 0.000 0.232 83 G C 0.316 175.066 174.900 -0.249 0.000 1.116 83 G CA -0.089 44.807 45.100 -0.341 0.000 0.767 83 G HN 0.770 nan 8.290 nan 0.000 0.547 84 D N -1.803 118.410 120.400 -0.311 0.000 2.720 84 D HA 0.069 4.709 4.640 0.000 0.000 0.285 84 D C 0.477 176.645 176.300 -0.219 0.000 1.359 84 D CA -1.093 52.779 54.000 -0.214 0.000 0.818 84 D CB -1.223 39.484 40.800 -0.154 0.000 1.108 84 D HN 0.252 nan 8.370 nan 0.000 0.474 85 H N 1.284 120.046 119.070 -0.513 0.000 2.750 85 H HA -0.284 4.272 4.556 0.000 0.000 0.327 85 H C -0.631 174.320 175.328 -0.630 0.000 1.199 85 H CA 1.089 56.704 56.048 -0.721 0.000 1.149 85 H CB -1.413 28.106 29.762 -0.406 0.000 1.543 85 H HN 0.355 nan 8.280 nan 0.000 0.427 86 Y N -3.600 116.414 120.300 -0.477 0.000 4.729 86 Y HA -0.350 4.200 4.550 0.000 0.000 0.239 86 Y C 1.635 177.334 175.900 -0.335 0.000 1.043 86 Y CA 1.195 58.974 58.100 -0.535 0.000 2.045 86 Y CB -2.131 36.287 38.460 -0.069 0.000 1.599 86 Y HN 0.491 nan 8.280 nan 0.000 0.655 87 A N -0.241 122.461 122.820 -0.197 0.000 1.874 87 A HA 0.209 4.529 4.320 0.000 0.000 0.214 87 A C 1.456 178.967 177.584 -0.122 0.000 1.189 87 A CA 1.881 53.869 52.037 -0.082 0.000 0.615 87 A CB -0.189 18.773 19.000 -0.064 0.000 0.830 87 A HN 0.734 nan 8.150 nan 0.000 0.443 88 T N -4.176 110.195 114.554 -0.305 0.000 2.906 88 T HA 0.703 5.053 4.350 0.000 0.000 0.295 88 T C -0.905 173.498 174.700 -0.495 0.000 1.075 88 T CA -0.717 61.257 62.100 -0.210 0.000 1.005 88 T CB 1.550 70.375 68.868 -0.072 0.000 1.136 88 T HN 0.112 nan 8.240 nan 0.000 0.498 89 F N -0.077 119.878 119.950 0.008 0.000 2.599 89 F HA 0.737 5.264 4.527 0.000 0.000 0.311 89 F C 0.185 176.064 175.800 0.132 0.000 1.076 89 F CA -0.771 57.255 58.000 0.044 0.000 0.937 89 F CB 2.859 41.846 39.000 -0.021 0.000 1.282 89 F HN 0.690 nan 8.300 nan 0.000 0.460 90 S N 1.703 117.656 115.700 0.423 0.000 2.548 90 S HA 0.628 5.098 4.470 0.000 0.000 0.286 90 S C -1.569 173.243 174.600 0.354 0.000 1.098 90 S CA -0.557 57.838 58.200 0.324 0.000 0.930 90 S CB 2.107 65.451 63.200 0.239 0.000 1.070 90 S HN 0.497 nan 8.310 nan 0.000 0.480 91 L N 3.156 124.521 121.223 0.237 0.000 2.326 91 L HA 0.533 4.873 4.340 0.000 0.000 0.278 91 L C -0.857 176.030 176.870 0.028 0.000 1.092 91 L CA 0.021 54.891 54.840 0.049 0.000 0.810 91 L CB 0.287 42.350 42.059 0.008 0.000 1.153 91 L HN 0.586 nan 8.230 nan 0.000 0.439 92 I N 4.280 124.834 120.570 -0.028 0.000 2.371 92 I HA 0.161 4.331 4.170 0.000 0.000 0.290 92 I C -0.267 175.830 176.117 -0.034 0.000 1.028 92 I CA -0.285 61.010 61.300 -0.009 0.000 1.345 92 I CB 0.913 38.916 38.000 0.004 0.000 1.407 92 I HN 0.538 nan 8.210 nan 0.000 0.501 93 D N 6.152 126.539 120.400 -0.021 0.000 2.359 93 D HA 0.137 4.777 4.640 0.000 0.000 0.230 93 D C 0.507 176.793 176.300 -0.025 0.000 1.118 93 D CA -0.183 53.803 54.000 -0.023 0.000 0.844 93 D CB 1.232 42.024 40.800 -0.013 0.000 1.059 93 D HN 0.482 nan 8.370 nan 0.000 0.493 94 Q N 1.353 121.137 119.800 -0.026 0.000 2.482 94 Q HA -0.032 4.308 4.340 0.000 0.000 0.209 94 Q C 1.486 177.473 176.000 -0.021 0.000 0.961 94 Q CA 0.729 56.517 55.803 -0.025 0.000 0.945 94 Q CB 0.282 29.004 28.738 -0.026 0.000 1.012 94 Q HN 0.572 nan 8.270 nan 0.000 0.515 95 T N -3.012 111.531 114.554 -0.018 0.000 3.100 95 T HA 0.081 4.431 4.350 0.000 0.000 0.253 95 T C 0.831 175.522 174.700 -0.014 0.000 1.118 95 T CA 0.034 62.125 62.100 -0.015 0.000 1.058 95 T CB -0.353 68.507 68.868 -0.012 0.000 0.953 95 T HN 0.367 nan 8.240 nan 0.000 0.515 96 c N 0.000 118.590 118.600 -0.016 0.000 2.653 96 c HA 0.000 4.570 4.570 0.000 0.000 0.325 96 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 96 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568