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 1i8v_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDF 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 0.000 176.333 176.300 0.056 0.000 2.045 1 D CA 0.000 54.016 54.000 0.027 0.000 0.868 1 D CB 0.000 40.824 40.800 0.039 0.000 0.688 2 V N 1.237 121.193 119.914 0.070 0.000 2.509 2 V HA 0.160 4.280 4.120 0.000 0.000 0.284 2 V C 1.300 177.479 176.094 0.143 0.000 1.047 2 V CA -0.073 62.311 62.300 0.139 0.000 0.952 2 V CB 1.572 33.516 31.823 0.201 0.000 0.988 2 V HN 0.629 nan 8.190 nan 0.000 0.469 3 S N 2.627 118.423 115.700 0.159 0.000 2.453 3 S HA 0.261 4.731 4.470 0.000 0.000 0.231 3 S C 0.777 175.441 174.600 0.107 0.000 1.005 3 S CA 0.934 59.204 58.200 0.118 0.000 0.949 3 S CB 0.026 63.290 63.200 0.106 0.000 0.774 3 S HN 1.261 nan 8.310 nan 0.000 0.510 4 G N -0.329 108.546 108.800 0.125 0.000 2.352 4 G HA2 0.280 4.240 3.960 0.000 0.000 0.283 4 G HA3 0.280 4.240 3.960 0.000 0.000 0.283 4 G C -1.414 173.552 174.900 0.110 0.000 1.308 4 G CA -0.792 44.368 45.100 0.099 0.000 0.892 4 G HN 0.038 nan 8.290 nan 0.000 0.504 5 T N -0.276 114.324 114.554 0.077 0.000 2.855 5 T HA 0.677 5.027 4.350 0.000 0.000 0.281 5 T C -0.852 173.874 174.700 0.044 0.000 1.007 5 T CA -0.351 61.784 62.100 0.059 0.000 1.009 5 T CB 1.816 70.707 68.868 0.037 0.000 0.983 5 T HN 1.291 nan 8.240 nan 0.000 0.455 6 V N 2.448 122.382 119.914 0.033 0.000 2.709 6 V HA 0.423 4.543 4.120 0.000 0.000 0.308 6 V C -0.257 175.828 176.094 -0.014 0.000 1.062 6 V CA -0.782 61.524 62.300 0.010 0.000 0.901 6 V CB 1.282 33.110 31.823 0.009 0.000 1.003 6 V HN 1.141 nan 8.190 nan 0.000 0.425 7 c N 5.713 124.300 118.600 -0.022 0.000 2.662 7 c HA 0.130 4.700 4.570 0.000 0.000 0.420 7 c C 1.784 175.843 174.090 -0.052 0.000 1.314 7 c CA -0.055 56.256 56.329 -0.031 0.000 1.963 7 c CB 0.475 42.970 42.510 -0.026 0.000 2.686 7 c HN 0.989 nan 8.230 nan 0.000 0.609 8 L N 3.942 125.134 121.223 -0.050 0.000 2.079 8 L HA -0.135 4.205 4.340 0.000 0.000 0.210 8 L C 2.587 179.415 176.870 -0.069 0.000 1.081 8 L CA 2.652 57.453 54.840 -0.065 0.000 0.752 8 L CB -0.708 41.323 42.059 -0.047 0.000 0.896 8 L HN 0.875 nan 8.230 nan 0.000 0.433 9 S N -1.168 114.501 115.700 -0.051 0.000 2.474 9 S HA 0.013 4.484 4.470 0.000 0.000 0.235 9 S C 1.828 176.396 174.600 -0.053 0.000 0.997 9 S CA 0.557 58.730 58.200 -0.046 0.000 0.949 9 S CB -0.659 62.522 63.200 -0.032 0.000 0.766 9 S HN 0.476 nan 8.310 nan 0.000 0.517 10 A N 0.549 123.331 122.820 -0.062 0.000 2.275 10 A HA 0.522 4.842 4.320 0.000 0.000 0.212 10 A C 0.799 178.321 177.584 -0.103 0.000 1.201 10 A CA -0.234 51.764 52.037 -0.065 0.000 0.843 10 A CB -0.200 18.771 19.000 -0.049 0.000 0.873 10 A HN 0.520 nan 8.150 nan 0.000 0.492 11 L N 0.131 121.262 121.223 -0.153 0.000 2.416 11 L HA 0.346 4.686 4.340 0.000 0.000 0.262 11 L C -2.212 174.552 176.870 -0.176 0.000 1.093 11 L CA -2.339 52.346 54.840 -0.258 0.000 0.801 11 L CB 0.503 42.320 42.059 -0.404 0.000 1.191 11 L HN -0.011 nan 8.230 nan 0.000 0.459 12 P HA 0.032 nan 4.420 nan 0.000 0.267 12 P C -2.082 175.186 177.300 -0.053 0.000 1.200 12 P CA -0.863 62.194 63.100 -0.071 0.000 0.772 12 P CB -0.055 31.634 31.700 -0.019 0.000 0.855 13 P HA -0.170 nan 4.420 nan 0.000 0.219 13 P C 0.869 178.172 177.300 0.005 0.000 1.146 13 P CA 1.415 64.507 63.100 -0.013 0.000 0.808 13 P CB 0.050 31.747 31.700 -0.005 0.000 0.779 14 E N -0.212 120.003 120.200 0.025 0.000 2.268 14 E HA -0.057 4.293 4.350 0.000 0.000 0.195 14 E C 2.118 178.759 176.600 0.068 0.000 0.995 14 E CA 1.145 57.578 56.400 0.055 0.000 0.836 14 E CB -0.988 28.759 29.700 0.079 0.000 0.763 14 E HN 0.218 nan 8.360 nan 0.000 0.491 15 A N 0.129 122.976 122.820 0.044 0.000 1.969 15 A HA -0.138 4.182 4.320 0.000 0.000 0.218 15 A C 2.257 179.860 177.584 0.032 0.000 1.169 15 A CA 1.675 53.746 52.037 0.057 0.000 0.635 15 A CB -0.713 18.262 19.000 -0.041 0.000 0.810 15 A HN 0.225 nan 8.150 nan 0.000 0.445 16 T N 0.452 115.008 114.554 0.003 0.000 2.821 16 T HA -0.117 4.233 4.350 0.000 0.000 0.267 16 T C 1.453 176.160 174.700 0.012 0.000 1.046 16 T CA 1.485 63.585 62.100 -0.001 0.000 1.139 16 T CB -0.387 68.474 68.868 -0.012 0.000 0.871 16 T HN 0.478 nan 8.240 nan 0.000 0.454 17 D N 1.098 121.514 120.400 0.026 0.000 2.104 17 D HA -0.080 4.560 4.640 0.000 0.000 0.194 17 D C 2.321 178.654 176.300 0.054 0.000 0.994 17 D CA 1.332 55.352 54.000 0.034 0.000 0.830 17 D CB -0.689 40.139 40.800 0.046 0.000 0.959 17 D HN 0.322 nan 8.370 nan 0.000 0.452 18 T N 1.365 115.971 114.554 0.087 0.000 2.708 18 T HA -0.071 4.279 4.350 0.000 0.000 0.266 18 T C 2.247 176.983 174.700 0.060 0.000 1.037 18 T CA 0.507 62.680 62.100 0.122 0.000 1.146 18 T CB -0.331 68.631 68.868 0.156 0.000 0.865 18 T HN 0.115 nan 8.240 nan 0.000 0.435 19 L N 1.137 122.376 121.223 0.027 0.000 2.079 19 L HA -0.134 4.206 4.340 0.000 0.000 0.210 19 L C 2.534 179.389 176.870 -0.025 0.000 1.081 19 L CA 0.942 55.773 54.840 -0.015 0.000 0.752 19 L CB -0.582 41.470 42.059 -0.012 0.000 0.896 19 L HN 0.225 nan 8.230 nan 0.000 0.433 20 N N 0.053 118.744 118.700 -0.014 0.000 2.166 20 N HA -0.131 4.609 4.740 0.000 0.000 0.186 20 N C 1.911 177.392 175.510 -0.049 0.000 1.019 20 N CA 1.159 54.191 53.050 -0.030 0.000 0.856 20 N CB -0.238 38.234 38.487 -0.025 0.000 0.993 20 N HN 0.307 nan 8.380 nan 0.000 0.426 21 L N 0.396 121.596 121.223 -0.038 0.000 2.093 21 L HA -0.035 4.305 4.340 0.000 0.000 0.208 21 L C 2.075 178.895 176.870 -0.083 0.000 1.085 21 L CA 0.680 55.449 54.840 -0.118 0.000 0.755 21 L CB -0.334 41.669 42.059 -0.093 0.000 0.904 21 L HN 0.089 nan 8.230 nan 0.000 0.435 22 I N 0.191 120.775 120.570 0.024 0.000 2.226 22 I HA -0.284 3.886 4.170 0.000 0.000 0.245 22 I C 2.786 178.877 176.117 -0.042 0.000 1.100 22 I CA 1.249 62.529 61.300 -0.034 0.000 1.374 22 I CB -0.429 37.406 38.000 -0.276 0.000 1.057 22 I HN 0.190 nan 8.210 nan 0.000 0.413 23 A N 0.372 123.159 122.820 -0.056 0.000 1.972 23 A HA -0.184 4.136 4.320 0.000 0.000 0.219 23 A C 2.332 179.885 177.584 -0.051 0.000 1.169 23 A CA 1.989 53.996 52.037 -0.050 0.000 0.635 23 A CB -0.617 18.355 19.000 -0.046 0.000 0.810 23 A HN 0.530 nan 8.150 nan 0.000 0.446 24 S N -1.767 113.888 115.700 -0.075 0.000 2.575 24 S HA 0.108 4.578 4.470 0.000 0.000 0.215 24 S C 0.294 174.833 174.600 -0.101 0.000 0.966 24 S CA 0.538 58.684 58.200 -0.089 0.000 0.911 24 S CB -0.200 62.935 63.200 -0.108 0.000 0.780 24 S HN 0.503 nan 8.310 nan 0.000 0.514 25 D N 1.547 121.903 120.400 -0.075 0.000 2.723 25 D HA -0.122 4.518 4.640 0.000 0.000 0.236 25 D C 0.711 176.879 176.300 -0.220 0.000 1.138 25 D CA 1.242 55.229 54.000 -0.021 0.000 0.676 25 D CB -1.452 39.358 40.800 0.016 0.000 1.069 25 D HN 0.991 nan 8.370 nan 0.000 0.430 26 G N -0.309 108.090 108.800 -0.668 0.000 2.587 26 G HA2 -0.208 3.753 3.960 0.000 0.000 0.212 26 G HA3 -0.208 3.753 3.960 0.000 0.000 0.212 26 G C -2.599 172.015 174.900 -0.477 0.000 1.327 26 G CA -0.322 44.121 45.100 -1.094 0.000 0.898 26 G HN 0.191 nan 8.290 nan 0.000 0.551 27 P HA 0.570 nan 4.420 nan 0.000 0.272 27 P C -0.623 176.431 177.300 -0.410 0.000 1.223 27 P CA -0.002 62.912 63.100 -0.311 0.000 0.784 27 P CB 0.292 31.920 31.700 -0.120 0.000 0.923 28 F N 1.539 121.528 119.950 0.066 0.000 2.470 28 F HA 0.342 4.870 4.527 0.000 0.000 0.329 28 F C -0.509 175.329 175.800 0.063 0.000 1.072 28 F CA -1.684 56.375 58.000 0.098 0.000 0.989 28 F CB 0.851 39.953 39.000 0.170 0.000 1.193 28 F HN 0.277 nan 8.300 nan 0.000 0.481 29 P HA -0.069 nan 4.420 nan 0.000 0.224 29 P C -0.599 176.648 177.300 -0.090 0.000 1.157 29 P CA 1.235 64.345 63.100 0.016 0.000 0.799 29 P CB 0.279 31.953 31.700 -0.044 0.000 0.809 30 Y N 0.174 120.567 120.300 0.155 0.000 2.446 30 Y HA 0.188 4.738 4.550 0.000 0.000 0.338 30 Y C 2.072 178.029 175.900 0.095 0.000 1.055 30 Y CA -0.422 57.740 58.100 0.103 0.000 1.101 30 Y CB 1.595 40.104 38.460 0.081 0.000 1.221 30 Y HN -0.183 nan 8.280 nan 0.000 0.460 31 S N -0.027 115.822 115.700 0.248 0.000 2.423 31 S HA -0.176 4.294 4.470 0.000 0.000 0.231 31 S C 1.127 175.794 174.600 0.112 0.000 1.014 31 S CA 1.075 59.367 58.200 0.153 0.000 0.965 31 S CB -0.192 63.078 63.200 0.117 0.000 0.785 31 S HN 0.767 nan 8.310 nan 0.000 0.495 32 Q N 1.566 121.432 119.800 0.109 0.000 2.472 32 Q HA 0.213 4.553 4.340 0.000 0.000 0.208 32 Q C -0.431 175.531 176.000 -0.063 0.000 0.958 32 Q CA 0.417 56.235 55.803 0.025 0.000 0.932 32 Q CB -0.242 28.503 28.738 0.011 0.000 1.007 32 Q HN 0.509 nan 8.270 nan 0.000 0.508 33 D N 0.058 120.424 120.400 -0.057 0.000 2.417 33 D HA 0.284 4.924 4.640 0.000 0.000 0.250 33 D C 1.052 177.050 176.300 -0.504 0.000 1.166 33 D CA 1.091 54.908 54.000 -0.305 0.000 0.881 33 D CB 0.892 41.568 40.800 -0.206 0.000 1.164 33 D HN 0.325 nan 8.370 nan 0.000 0.467 34 G N 1.233 109.490 108.800 -0.905 0.000 2.176 34 G HA2 -0.245 3.715 3.960 0.000 0.000 0.232 34 G HA3 -0.245 3.715 3.960 0.000 0.000 0.232 34 G C 0.457 175.222 174.900 -0.224 0.000 0.986 34 G CA -0.003 44.700 45.100 -0.663 0.000 0.643 34 G HN 0.513 nan 8.290 nan 0.000 0.522 35 V N 1.042 120.849 119.914 -0.179 0.000 3.051 35 V HA 0.386 4.506 4.120 0.000 0.000 0.306 35 V C 1.609 177.688 176.094 -0.024 0.000 1.083 35 V CA -0.267 62.013 62.300 -0.034 0.000 1.104 35 V CB 1.695 33.499 31.823 -0.032 0.000 1.027 35 V HN 0.293 nan 8.190 nan 0.000 0.483 36 V N 3.763 123.631 119.914 -0.076 0.000 2.673 36 V HA 0.021 4.141 4.120 0.000 0.000 0.303 36 V C -0.115 175.894 176.094 -0.141 0.000 1.046 36 V CA 0.346 62.464 62.300 -0.304 0.000 1.126 36 V CB 0.333 31.885 31.823 -0.452 0.000 0.934 36 V HN 0.633 nan 8.190 nan 0.000 0.487 37 F N 3.899 123.684 119.950 -0.275 0.000 2.405 37 F HA 0.283 4.810 4.527 0.000 0.000 0.355 37 F C 1.283 176.978 175.800 -0.176 0.000 1.121 37 F CA -0.129 57.733 58.000 -0.229 0.000 1.112 37 F CB 1.096 39.964 39.000 -0.220 0.000 1.126 37 F HN 0.576 nan 8.300 nan 0.000 0.481 38 Q N 2.881 122.250 119.800 -0.720 0.000 2.378 38 Q HA -0.132 4.209 4.340 0.000 0.000 0.205 38 Q C 0.485 176.147 176.000 -0.564 0.000 0.954 38 Q CA 0.611 56.142 55.803 -0.454 0.000 0.901 38 Q CB -0.076 28.477 28.738 -0.308 0.000 0.981 38 Q HN 0.816 nan 8.270 nan 0.000 0.483 39 N N 0.536 118.497 118.700 -1.232 0.000 2.725 39 N HA -0.224 4.516 4.740 0.000 0.000 0.251 39 N C 0.399 175.678 175.510 -0.384 0.000 1.031 39 N CA 0.665 53.276 53.050 -0.732 0.000 0.720 39 N CB -0.638 37.644 38.487 -0.342 0.000 0.930 39 N HN 0.236 nan 8.380 nan 0.000 0.543 40 R N 0.069 120.333 120.500 -0.393 0.000 2.115 40 R HA -0.002 4.339 4.340 0.000 0.000 0.230 40 R C 0.894 177.115 176.300 -0.131 0.000 1.111 40 R CA 1.357 57.332 56.100 -0.208 0.000 0.976 40 R CB 0.124 30.312 30.300 -0.186 0.000 0.870 40 R HN 0.257 nan 8.270 nan 0.000 0.445 41 E N 0.018 120.151 120.200 -0.112 0.000 2.489 41 E HA 0.070 4.420 4.350 0.000 0.000 0.193 41 E C -0.036 176.540 176.600 -0.040 0.000 1.057 41 E CA 0.222 56.595 56.400 -0.045 0.000 0.866 41 E CB 0.501 30.206 29.700 0.008 0.000 0.916 41 E HN 0.166 nan 8.360 nan 0.000 0.500 42 S N -0.297 115.359 115.700 -0.075 0.000 3.641 42 S HA -0.138 4.332 4.470 0.000 0.000 0.346 42 S C 1.193 175.757 174.600 -0.060 0.000 1.074 42 S CA 0.515 58.672 58.200 -0.070 0.000 1.026 42 S CB -1.561 61.610 63.200 -0.048 0.000 0.908 42 S HN 0.149 nan 8.310 nan 0.000 0.479 43 V N -0.329 119.552 119.914 -0.055 0.000 2.488 43 V HA 0.054 4.174 4.120 0.000 0.000 0.246 43 V C 1.332 177.316 176.094 -0.183 0.000 1.046 43 V CA 1.394 63.676 62.300 -0.030 0.000 1.053 43 V CB -0.159 31.751 31.823 0.145 0.000 0.679 43 V HN 0.518 nan 8.190 nan 0.000 0.458 44 L N 0.017 121.017 121.223 -0.373 0.000 2.454 44 L HA 0.357 4.697 4.340 0.000 0.000 0.256 44 L C -2.241 174.496 176.870 -0.223 0.000 1.136 44 L CA -1.897 52.632 54.840 -0.519 0.000 0.804 44 L CB 0.139 41.596 42.059 -1.003 0.000 1.181 44 L HN 0.020 nan 8.230 nan 0.000 0.469 45 P HA 0.003 nan 4.420 nan 0.000 0.266 45 P C -0.748 176.559 177.300 0.012 0.000 1.195 45 P CA -0.031 63.060 63.100 -0.015 0.000 0.768 45 P CB 0.277 31.995 31.700 0.030 0.000 0.838 46 T N 4.712 119.247 114.554 -0.032 0.000 2.867 46 T HA 0.138 4.489 4.350 0.000 0.000 0.297 46 T C 0.135 174.760 174.700 -0.125 0.000 0.989 46 T CA 0.181 62.254 62.100 -0.045 0.000 1.159 46 T CB -0.184 68.655 68.868 -0.048 0.000 0.928 46 T HN 0.328 nan 8.240 nan 0.000 0.538 47 Q N 1.153 120.868 119.800 -0.142 0.000 2.626 47 Q HA 0.422 4.762 4.340 0.000 0.000 0.300 47 Q C -0.244 175.669 176.000 -0.144 0.000 0.988 47 Q CA -0.810 54.799 55.803 -0.324 0.000 0.761 47 Q CB 1.805 29.991 28.738 -0.920 0.000 1.494 47 Q HN 0.774 nan 8.270 nan 0.000 0.439 48 S N -0.265 115.372 115.700 -0.106 0.000 2.576 48 S HA 0.156 4.626 4.470 0.000 0.000 0.272 48 S C -0.053 174.582 174.600 0.059 0.000 1.352 48 S CA -0.495 57.713 58.200 0.013 0.000 1.021 48 S CB 0.143 63.372 63.200 0.048 0.000 0.887 48 S HN 0.520 nan 8.310 nan 0.000 0.542 49 Y N 1.807 122.097 120.300 -0.017 0.000 2.721 49 Y HA 0.364 4.914 4.550 0.000 0.000 0.329 49 Y C 1.461 177.355 175.900 -0.010 0.000 1.211 49 Y CA 1.331 59.419 58.100 -0.021 0.000 1.512 49 Y CB -0.358 38.082 38.460 -0.032 0.000 1.249 49 Y HN 1.230 nan 8.280 nan 0.000 0.549 50 G N 3.996 112.358 108.800 -0.729 0.000 2.194 50 G HA2 -0.405 3.556 3.960 0.000 0.000 0.236 50 G HA3 -0.405 3.556 3.960 0.000 0.000 0.236 50 G C 0.651 175.383 174.900 -0.280 0.000 0.987 50 G CA 0.379 45.149 45.100 -0.550 0.000 0.635 50 G HN 0.791 nan 8.290 nan 0.000 0.520 51 Y N 0.525 120.630 120.300 -0.325 0.000 2.242 51 Y HA 0.305 4.856 4.550 0.001 0.000 0.291 51 Y C 1.147 176.844 175.900 -0.339 0.000 1.137 51 Y CA 1.462 59.359 58.100 -0.338 0.000 1.181 51 Y CB 0.055 38.214 38.460 -0.501 0.000 0.989 51 Y HN 0.354 nan 8.280 nan 0.000 0.527 52 Y N -0.226 120.082 120.300 0.013 0.000 2.387 52 Y HA 0.434 4.984 4.550 0.000 0.000 0.336 52 Y C -0.558 175.177 175.900 -0.275 0.000 1.067 52 Y CA -0.871 57.252 58.100 0.038 0.000 1.114 52 Y CB 1.151 39.735 38.460 0.207 0.000 1.208 52 Y HN -0.061 nan 8.280 nan 0.000 0.458 53 H N -0.045 119.163 119.070 0.230 0.000 2.821 53 H HA 0.318 4.874 4.556 0.000 0.000 0.373 53 H C -1.144 174.170 175.328 -0.023 0.000 1.165 53 H CA -1.152 54.925 56.048 0.048 0.000 1.154 53 H CB 1.974 31.733 29.762 -0.005 0.000 1.765 53 H HN 0.604 nan 8.280 nan 0.000 0.549 54 E N 2.217 122.322 120.200 -0.158 0.000 2.212 54 E HA 0.348 4.698 4.350 0.000 0.000 0.268 54 E C -1.471 174.779 176.600 -0.583 0.000 0.902 54 E CA -0.749 55.538 56.400 -0.188 0.000 0.779 54 E CB 1.399 31.068 29.700 -0.052 0.000 1.172 54 E HN 0.572 nan 8.360 nan 0.000 0.409 55 Y N 0.552 120.847 120.300 -0.009 0.000 2.492 55 Y HA 0.233 4.783 4.550 0.000 0.000 0.346 55 Y C 0.030 175.928 175.900 -0.003 0.000 0.997 55 Y CA -0.871 57.197 58.100 -0.052 0.000 1.025 55 Y CB 2.382 40.809 38.460 -0.055 0.000 1.263 55 Y HN 0.347 nan 8.280 nan 0.000 0.454 56 T N 2.606 117.246 114.554 0.143 0.000 2.901 56 T HA 0.316 4.666 4.350 0.000 0.000 0.301 56 T C -0.287 174.506 174.700 0.154 0.000 1.012 56 T CA -0.382 61.770 62.100 0.086 0.000 1.135 56 T CB 0.444 69.348 68.868 0.059 0.000 0.936 56 T HN 0.308 nan 8.240 nan 0.000 0.539 57 V N 5.062 125.041 119.914 0.109 0.000 2.350 57 V HA 0.299 4.419 4.120 0.000 0.000 0.276 57 V C 0.569 176.737 176.094 0.123 0.000 1.028 57 V CA -0.769 61.620 62.300 0.148 0.000 0.860 57 V CB 0.726 32.668 31.823 0.199 0.000 0.990 57 V HN 0.787 nan 8.190 nan 0.000 0.453 58 I N 3.949 124.610 120.570 0.152 0.000 2.710 58 I HA 0.060 4.230 4.170 0.000 0.000 0.286 58 I C 0.766 176.946 176.117 0.105 0.000 1.181 58 I CA 0.670 62.061 61.300 0.151 0.000 1.430 58 I CB 0.783 38.884 38.000 0.169 0.000 1.367 58 I HN 0.535 nan 8.210 nan 0.000 0.577 59 T N 7.613 122.218 114.554 0.085 0.000 2.744 59 T HA 0.287 4.637 4.350 0.000 0.000 0.291 59 T C -2.265 172.472 174.700 0.062 0.000 0.957 59 T CA -1.178 60.959 62.100 0.062 0.000 1.002 59 T CB 0.901 69.791 68.868 0.038 0.000 0.919 59 T HN 0.320 nan 8.240 nan 0.000 0.468 60 P HA 0.233 nan 4.420 nan 0.000 0.264 60 P C 1.111 178.434 177.300 0.039 0.000 1.193 60 P CA 0.630 63.757 63.100 0.045 0.000 0.763 60 P CB 0.323 32.044 31.700 0.035 0.000 0.810 61 G N 1.792 110.616 108.800 0.040 0.000 2.225 61 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 61 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 61 G C 0.459 175.381 174.900 0.038 0.000 0.988 61 G CA 0.060 45.180 45.100 0.033 0.000 0.625 61 G HN 0.883 nan 8.290 nan 0.000 0.527 62 A N 0.007 122.855 122.820 0.047 0.000 2.425 62 A HA 0.688 5.008 4.320 0.000 0.000 0.249 62 A C 1.289 178.912 177.584 0.064 0.000 1.084 62 A CA 0.850 52.915 52.037 0.047 0.000 0.781 62 A CB 0.230 19.256 19.000 0.044 0.000 1.019 62 A HN 0.492 nan 8.150 nan 0.000 0.490 63 R N 0.263 120.795 120.500 0.054 0.000 2.200 63 R HA 0.033 4.373 4.340 0.000 0.000 0.208 63 R C 0.904 177.259 176.300 0.090 0.000 1.033 63 R CA 1.263 57.402 56.100 0.065 0.000 1.000 63 R CB -0.170 30.156 30.300 0.043 0.000 0.906 63 R HN 0.885 nan 8.270 nan 0.000 0.462 64 T N -2.707 111.888 114.554 0.069 0.000 2.870 64 T HA 0.289 4.639 4.350 0.000 0.000 0.277 64 T C 0.882 175.587 174.700 0.008 0.000 1.000 64 T CA -0.906 61.223 62.100 0.048 0.000 0.982 64 T CB 1.749 70.618 68.868 0.003 0.000 1.249 64 T HN -0.097 nan 8.240 nan 0.000 0.589 65 R N -0.010 120.407 120.500 -0.139 0.000 2.280 65 R HA 0.269 4.609 4.340 0.000 0.000 0.207 65 R C 1.613 177.823 176.300 -0.151 0.000 1.043 65 R CA 0.694 56.597 56.100 -0.328 0.000 1.006 65 R CB -1.020 28.988 30.300 -0.486 0.000 0.885 65 R HN 0.998 nan 8.270 nan 0.000 0.467 66 G N 0.183 108.937 108.800 -0.077 0.000 2.575 66 G HA2 -0.390 3.570 3.960 0.000 0.000 0.267 66 G HA3 -0.390 3.570 3.960 0.000 0.000 0.267 66 G C 0.539 175.404 174.900 -0.057 0.000 1.264 66 G CA 0.430 45.497 45.100 -0.055 0.000 0.935 66 G HN 0.335 nan 8.290 nan 0.000 0.568 67 T N -2.335 112.176 114.554 -0.073 0.000 3.044 67 T HA 0.437 4.788 4.350 0.000 0.000 0.260 67 T C 0.874 175.437 174.700 -0.228 0.000 1.019 67 T CA 0.564 62.602 62.100 -0.102 0.000 0.921 67 T CB 0.219 69.030 68.868 -0.095 0.000 1.053 67 T HN 0.702 nan 8.240 nan 0.000 0.533 68 R N 1.518 121.905 120.500 -0.187 0.000 2.368 68 R HA 0.725 5.065 4.340 0.000 0.000 0.302 68 R C -0.365 175.796 176.300 -0.232 0.000 1.002 68 R CA -0.769 55.184 56.100 -0.245 0.000 0.929 68 R CB 0.929 31.202 30.300 -0.045 0.000 1.073 68 R HN 0.103 nan 8.270 nan 0.000 0.464 69 R N 2.373 122.668 120.500 -0.343 0.000 2.739 69 R HA 0.471 4.811 4.340 0.000 0.000 0.271 69 R C -0.775 175.493 176.300 -0.053 0.000 1.010 69 R CA -0.860 55.143 56.100 -0.163 0.000 0.897 69 R CB 1.736 31.916 30.300 -0.200 0.000 1.236 69 R HN 0.523 nan 8.270 nan 0.000 0.466 70 I N 2.660 123.306 120.570 0.126 0.000 2.404 70 I HA 0.359 4.529 4.170 0.000 0.000 0.293 70 I C -0.125 176.141 176.117 0.248 0.000 0.992 70 I CA -0.877 60.554 61.300 0.219 0.000 1.149 70 I CB 1.506 39.647 38.000 0.235 0.000 1.315 70 I HN 0.215 nan 8.210 nan 0.000 0.446 71 I N 5.196 125.915 120.570 0.249 0.000 2.354 71 I HA 0.240 4.410 4.170 0.000 0.000 0.292 71 I C 0.529 176.866 176.117 0.366 0.000 0.989 71 I CA -0.401 61.027 61.300 0.213 0.000 1.188 71 I CB 1.474 39.430 38.000 -0.074 0.000 1.342 71 I HN 0.540 nan 8.210 nan 0.000 0.457 72 T N 2.466 117.258 114.554 0.397 0.000 2.909 72 T HA 0.744 5.095 4.350 0.000 0.000 0.286 72 T C 0.260 175.206 174.700 0.410 0.000 1.002 72 T CA -0.681 61.617 62.100 0.331 0.000 1.074 72 T CB 1.962 70.988 68.868 0.264 0.000 0.984 72 T HN 0.726 nan 8.240 nan 0.000 0.495 73 G N 0.702 109.683 108.800 0.301 0.000 2.509 73 G HA2 0.464 4.424 3.960 0.000 0.000 0.328 73 G HA3 0.464 4.424 3.960 0.000 0.000 0.328 73 G C 0.450 175.146 174.900 -0.339 0.000 1.194 73 G CA -0.674 44.456 45.100 0.051 0.000 0.967 73 G HN 0.651 nan 8.290 nan 0.000 0.488 74 E N -0.214 119.376 120.200 -1.017 0.000 2.347 74 E HA 0.048 4.398 4.350 0.000 0.000 0.196 74 E C 1.690 178.120 176.600 -0.284 0.000 1.008 74 E CA 0.359 56.394 56.400 -0.609 0.000 0.852 74 E CB 0.006 29.268 29.700 -0.729 0.000 0.783 74 E HN 0.502 nan 8.360 nan 0.000 0.505 75 A N 0.892 123.615 122.820 -0.162 0.000 2.366 75 A HA 0.205 4.526 4.320 0.000 0.000 0.249 75 A C 0.343 177.908 177.584 -0.032 0.000 1.084 75 A CA -0.211 51.814 52.037 -0.019 0.000 0.794 75 A CB 0.188 19.239 19.000 0.085 0.000 1.034 75 A HN -0.004 nan 8.150 nan 0.000 0.491 76 T N 2.747 117.290 114.554 -0.019 0.000 2.867 76 T HA 0.206 4.556 4.350 0.000 0.000 0.297 76 T C 0.237 174.919 174.700 -0.029 0.000 0.989 76 T CA 0.673 62.758 62.100 -0.025 0.000 1.159 76 T CB 0.194 69.053 68.868 -0.015 0.000 0.928 76 T HN 0.673 nan 8.240 nan 0.000 0.538 77 Q N 0.014 119.788 119.800 -0.042 0.000 2.481 77 Q HA -0.190 4.150 4.340 0.000 0.000 0.258 77 Q C 0.055 176.002 176.000 -0.089 0.000 0.961 77 Q CA 0.905 56.675 55.803 -0.056 0.000 1.121 77 Q CB -1.487 27.224 28.738 -0.045 0.000 1.503 77 Q HN 0.916 nan 8.270 nan 0.000 0.544 78 E N 1.260 121.408 120.200 -0.087 0.000 1.993 78 E HA 0.205 4.555 4.350 0.000 0.000 0.271 78 E C -0.833 175.641 176.600 -0.209 0.000 1.008 78 E CA -0.055 56.251 56.400 -0.157 0.000 0.814 78 E CB 0.506 30.200 29.700 -0.009 0.000 1.098 78 E HN 0.040 nan 8.360 nan 0.000 0.407 79 D N 4.314 124.488 120.400 -0.377 0.000 2.964 79 D HA 0.250 4.890 4.640 0.000 0.000 0.234 79 D C -0.943 175.129 176.300 -0.380 0.000 1.223 79 D CA -0.409 53.458 54.000 -0.222 0.000 0.889 79 D CB 1.300 42.060 40.800 -0.067 0.000 1.609 79 D HN 0.271 nan 8.370 nan 0.000 0.523 80 F N 1.191 121.225 119.950 0.139 0.000 2.508 80 F HA 0.352 4.879 4.527 0.000 0.000 0.325 80 F C -0.254 175.701 175.800 0.259 0.000 1.090 80 F CA -1.051 57.058 58.000 0.182 0.000 0.945 80 F CB 1.658 40.719 39.000 0.101 0.000 1.156 80 F HN 0.253 nan 8.300 nan 0.000 0.463 81 Y N 1.353 121.844 120.300 0.318 0.000 2.360 81 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 81 Y C -0.264 175.720 175.900 0.141 0.000 1.039 81 Y CA -0.393 57.819 58.100 0.187 0.000 1.109 81 Y CB 1.666 40.183 38.460 0.096 0.000 1.201 81 Y HN 0.625 nan 8.280 nan 0.000 0.458 82 T N 3.349 117.469 114.554 -0.723 0.000 2.861 82 T HA 0.483 4.834 4.350 0.000 0.000 0.287 82 T C 0.358 174.410 174.700 -1.080 0.000 1.003 82 T CA -0.142 61.463 62.100 -0.825 0.000 0.977 82 T CB 0.967 69.267 68.868 -0.945 0.000 0.996 82 T HN 0.896 nan 8.240 nan 0.000 0.448 83 G N 1.957 110.367 108.800 -0.649 0.000 3.192 83 G HA2 0.218 4.178 3.960 0.000 0.000 0.239 83 G HA3 0.218 4.178 3.960 0.000 0.000 0.239 83 G C 0.155 174.902 174.900 -0.254 0.000 1.084 83 G CA -0.156 44.722 45.100 -0.370 0.000 0.784 83 G HN 0.775 nan 8.290 nan 0.000 0.540 84 D N -1.842 118.373 120.400 -0.308 0.000 2.819 84 D HA 0.077 4.718 4.640 0.000 0.000 0.326 84 D C 0.445 176.616 176.300 -0.216 0.000 1.408 84 D CA -1.119 52.758 54.000 -0.205 0.000 0.811 84 D CB -1.203 39.505 40.800 -0.154 0.000 1.148 84 D HN 0.180 nan 8.370 nan 0.000 0.457 85 H N 1.330 120.107 119.070 -0.489 0.000 2.672 85 H HA -0.291 4.265 4.556 0.000 0.000 0.325 85 H C -0.559 174.453 175.328 -0.526 0.000 1.158 85 H CA 1.286 56.949 56.048 -0.642 0.000 1.134 85 H CB -1.315 28.232 29.762 -0.359 0.000 1.553 85 H HN 0.430 nan 8.280 nan 0.000 0.419 86 Y N -3.742 116.300 120.300 -0.430 0.000 4.841 86 Y HA -0.360 4.190 4.550 0.000 0.000 0.242 86 Y C 1.679 177.379 175.900 -0.334 0.000 1.002 86 Y CA 1.243 59.060 58.100 -0.472 0.000 2.011 86 Y CB -2.088 36.348 38.460 -0.040 0.000 1.554 86 Y HN 0.476 nan 8.280 nan 0.000 0.618 87 A N -0.161 122.537 122.820 -0.203 0.000 1.898 87 A HA 0.223 4.543 4.320 0.000 0.000 0.214 87 A C 1.410 178.912 177.584 -0.137 0.000 1.183 87 A CA 1.811 53.793 52.037 -0.091 0.000 0.622 87 A CB -0.168 18.792 19.000 -0.067 0.000 0.824 87 A HN 0.724 nan 8.150 nan 0.000 0.444 88 T N -3.924 110.441 114.554 -0.316 0.000 2.906 88 T HA 0.701 5.052 4.350 0.000 0.000 0.295 88 T C -0.908 173.535 174.700 -0.428 0.000 1.061 88 T CA -0.675 61.309 62.100 -0.194 0.000 1.000 88 T CB 1.500 70.326 68.868 -0.071 0.000 1.103 88 T HN 0.080 nan 8.240 nan 0.000 0.486 89 F N 0.190 120.143 119.950 0.005 0.000 2.599 89 F HA 0.721 5.248 4.527 0.000 0.000 0.311 89 F C 0.191 176.075 175.800 0.140 0.000 1.076 89 F CA -0.792 57.237 58.000 0.047 0.000 0.937 89 F CB 2.889 41.875 39.000 -0.024 0.000 1.282 89 F HN 0.674 nan 8.300 nan 0.000 0.460 90 S N 1.925 117.878 115.700 0.422 0.000 2.526 90 S HA 0.564 5.034 4.470 0.000 0.000 0.293 90 S C -1.327 173.494 174.600 0.368 0.000 1.092 90 S CA -0.597 57.807 58.200 0.340 0.000 0.980 90 S CB 2.029 65.374 63.200 0.242 0.000 1.048 90 S HN 0.518 nan 8.310 nan 0.000 0.483 91 L N 3.355 124.731 121.223 0.255 0.000 2.410 91 L HA 0.442 4.782 4.340 0.000 0.000 0.273 91 L C -0.806 176.071 176.870 0.012 0.000 1.152 91 L CA 0.235 55.093 54.840 0.031 0.000 0.855 91 L CB 0.035 42.088 42.059 -0.010 0.000 1.129 91 L HN 0.575 nan 8.230 nan 0.000 0.463 92 I N 4.431 124.975 120.570 -0.044 0.000 2.371 92 I HA 0.160 4.330 4.170 0.000 0.000 0.290 92 I C -0.229 175.861 176.117 -0.046 0.000 1.028 92 I CA -0.242 61.044 61.300 -0.022 0.000 1.345 92 I CB 0.897 38.891 38.000 -0.009 0.000 1.407 92 I HN 0.548 nan 8.210 nan 0.000 0.501 93 D N 6.217 126.598 120.400 -0.031 0.000 2.443 93 D HA 0.137 4.777 4.640 0.000 0.000 0.221 93 D C 0.537 176.818 176.300 -0.031 0.000 1.097 93 D CA -0.207 53.775 54.000 -0.030 0.000 0.865 93 D CB 1.115 41.903 40.800 -0.019 0.000 1.034 93 D HN 0.483 nan 8.370 nan 0.000 0.511 94 Q N 1.218 120.999 119.800 -0.033 0.000 2.515 94 Q HA -0.041 4.299 4.340 0.000 0.000 0.212 94 Q C 1.487 177.472 176.000 -0.025 0.000 0.970 94 Q CA 0.795 56.580 55.803 -0.030 0.000 0.941 94 Q CB 0.261 28.980 28.738 -0.031 0.000 0.998 94 Q HN 0.551 nan 8.270 nan 0.000 0.518 95 T N -3.095 111.445 114.554 -0.023 0.000 3.129 95 T HA 0.086 4.436 4.350 0.000 0.000 0.251 95 T C 0.815 175.505 174.700 -0.017 0.000 1.117 95 T CA 0.026 62.115 62.100 -0.018 0.000 1.034 95 T CB -0.389 68.470 68.868 -0.015 0.000 0.968 95 T HN 0.369 nan 8.240 nan 0.000 0.526 96 c N 0.000 118.588 118.600 -0.019 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 -0.018 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