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 1uci_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY 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 0.000 176.357 176.300 0.095 0.000 2.045 1 D CA 0.000 54.034 54.000 0.057 0.000 0.868 1 D CB 0.000 40.833 40.800 0.055 0.000 0.688 2 T N -0.800 113.822 114.554 0.115 0.000 2.899 2 T HA 0.548 4.899 4.350 0.001 0.000 0.284 2 T C 0.499 175.289 174.700 0.148 0.000 1.004 2 T CA -0.487 61.719 62.100 0.177 0.000 1.043 2 T CB 1.129 70.139 68.868 0.238 0.000 1.013 2 T HN 0.100 nan 8.240 nan 0.000 0.518 3 S N 1.597 117.395 115.700 0.163 0.000 2.519 3 S HA 0.571 5.042 4.470 0.001 0.000 0.245 3 S C 1.065 175.729 174.600 0.106 0.000 1.152 3 S CA -0.104 58.165 58.200 0.115 0.000 1.175 3 S CB -0.911 62.348 63.200 0.099 0.000 0.829 3 S HN 1.410 nan 8.310 nan 0.000 0.472 4 G N 1.232 110.098 108.800 0.110 0.000 2.568 4 G HA2 -0.171 3.789 3.960 0.001 0.000 0.222 4 G HA3 -0.171 3.789 3.960 0.001 0.000 0.222 4 G C -0.453 174.503 174.900 0.093 0.000 1.321 4 G CA -0.507 44.645 45.100 0.087 0.000 0.893 4 G HN 0.407 nan 8.290 nan 0.000 0.569 5 T N -0.841 113.750 114.554 0.062 0.000 2.924 5 T HA 0.735 5.085 4.350 0.001 0.000 0.291 5 T C -0.832 173.888 174.700 0.033 0.000 1.045 5 T CA 0.191 62.317 62.100 0.044 0.000 1.015 5 T CB 2.080 70.961 68.868 0.022 0.000 1.103 5 T HN 1.793 nan 8.240 nan 0.000 0.496 6 V N 0.768 120.693 119.914 0.018 0.000 2.888 6 V HA 0.454 4.574 4.120 0.001 0.000 0.309 6 V C -0.662 175.415 176.094 -0.027 0.000 1.114 6 V CA -0.758 61.541 62.300 -0.003 0.000 0.940 6 V CB 1.358 33.179 31.823 -0.003 0.000 1.021 6 V HN 1.164 nan 8.190 nan 0.000 0.426 7 c N 5.564 124.143 118.600 -0.035 0.000 2.652 7 c HA 0.189 4.759 4.570 0.001 0.000 0.412 7 c C 1.744 175.794 174.090 -0.066 0.000 1.294 7 c CA 0.038 56.342 56.329 -0.042 0.000 2.127 7 c CB 0.615 43.103 42.510 -0.035 0.000 2.691 7 c HN 0.988 nan 8.230 nan 0.000 0.615 8 L N 3.930 125.115 121.223 -0.063 0.000 2.079 8 L HA -0.116 4.224 4.340 0.001 0.000 0.210 8 L C 2.584 179.404 176.870 -0.085 0.000 1.081 8 L CA 2.629 57.421 54.840 -0.080 0.000 0.752 8 L CB -0.788 41.237 42.059 -0.058 0.000 0.896 8 L HN 0.865 nan 8.230 nan 0.000 0.433 9 S N -1.016 114.647 115.700 -0.062 0.000 2.500 9 S HA -0.019 4.452 4.470 0.001 0.000 0.239 9 S C 1.824 176.386 174.600 -0.064 0.000 0.989 9 S CA 0.633 58.800 58.200 -0.055 0.000 0.951 9 S CB -0.705 62.471 63.200 -0.039 0.000 0.759 9 S HN 0.499 nan 8.310 nan 0.000 0.523 10 A N 0.485 123.259 122.820 -0.077 0.000 2.238 10 A HA 0.535 4.855 4.320 0.001 0.000 0.210 10 A C 0.803 178.314 177.584 -0.121 0.000 1.179 10 A CA -0.238 51.752 52.037 -0.079 0.000 0.827 10 A CB -0.161 18.801 19.000 -0.062 0.000 0.856 10 A HN 0.521 nan 8.150 nan 0.000 0.488 11 L N -0.155 120.961 121.223 -0.178 0.000 2.400 11 L HA 0.374 4.714 4.340 0.001 0.000 0.264 11 L C -2.302 174.451 176.870 -0.196 0.000 1.061 11 L CA -2.410 52.253 54.840 -0.295 0.000 0.799 11 L CB 0.450 42.215 42.059 -0.490 0.000 1.240 11 L HN -0.049 nan 8.230 nan 0.000 0.461 12 P HA 0.023 nan 4.420 nan 0.000 0.267 12 P C -1.972 175.291 177.300 -0.062 0.000 1.200 12 P CA -0.887 62.167 63.100 -0.077 0.000 0.772 12 P CB 0.052 31.738 31.700 -0.022 0.000 0.855 13 P HA -0.201 nan 4.420 nan 0.000 0.218 13 P C 0.821 178.120 177.300 -0.002 0.000 1.146 13 P CA 1.545 64.633 63.100 -0.020 0.000 0.813 13 P CB 0.201 31.896 31.700 -0.009 0.000 0.778 14 E N 0.385 120.595 120.200 0.017 0.000 2.204 14 E HA -0.099 4.251 4.350 0.001 0.000 0.195 14 E C 2.282 178.916 176.600 0.057 0.000 0.990 14 E CA 1.404 57.833 56.400 0.048 0.000 0.821 14 E CB -1.059 28.685 29.700 0.074 0.000 0.750 14 E HN 0.267 nan 8.360 nan 0.000 0.477 15 A N 0.092 122.929 122.820 0.028 0.000 1.933 15 A HA -0.175 4.146 4.320 0.001 0.000 0.218 15 A C 2.312 179.904 177.584 0.014 0.000 1.175 15 A CA 1.860 53.915 52.037 0.029 0.000 0.628 15 A CB -0.800 18.142 19.000 -0.096 0.000 0.814 15 A HN 0.243 nan 8.150 nan 0.000 0.444 16 T N 0.224 114.773 114.554 -0.009 0.000 2.821 16 T HA -0.108 4.243 4.350 0.001 0.000 0.267 16 T C 1.484 176.189 174.700 0.008 0.000 1.046 16 T CA 1.453 63.547 62.100 -0.010 0.000 1.139 16 T CB -0.375 68.481 68.868 -0.019 0.000 0.871 16 T HN 0.467 nan 8.240 nan 0.000 0.454 17 D N 1.030 121.444 120.400 0.024 0.000 2.097 17 D HA -0.073 4.567 4.640 0.001 0.000 0.195 17 D C 2.330 178.667 176.300 0.060 0.000 0.989 17 D CA 1.277 55.299 54.000 0.037 0.000 0.827 17 D CB -0.667 40.162 40.800 0.049 0.000 0.966 17 D HN 0.306 nan 8.370 nan 0.000 0.456 18 T N 1.341 115.946 114.554 0.086 0.000 2.720 18 T HA -0.097 4.254 4.350 0.001 0.000 0.268 18 T C 2.230 176.966 174.700 0.061 0.000 1.037 18 T CA 0.608 62.781 62.100 0.122 0.000 1.144 18 T CB -0.325 68.626 68.868 0.137 0.000 0.864 18 T HN 0.121 nan 8.240 nan 0.000 0.444 19 L N 1.052 122.287 121.223 0.019 0.000 2.083 19 L HA -0.101 4.240 4.340 0.001 0.000 0.209 19 L C 2.555 179.412 176.870 -0.021 0.000 1.083 19 L CA 0.873 55.699 54.840 -0.023 0.000 0.752 19 L CB -0.532 41.515 42.059 -0.021 0.000 0.899 19 L HN 0.219 nan 8.230 nan 0.000 0.433 20 N N 0.047 118.743 118.700 -0.006 0.000 2.188 20 N HA -0.113 4.627 4.740 0.001 0.000 0.184 20 N C 1.921 177.414 175.510 -0.028 0.000 1.018 20 N CA 1.144 54.183 53.050 -0.018 0.000 0.858 20 N CB -0.151 38.327 38.487 -0.016 0.000 0.989 20 N HN 0.318 nan 8.380 nan 0.000 0.426 21 L N 0.486 121.709 121.223 -0.001 0.000 2.109 21 L HA -0.004 4.336 4.340 0.001 0.000 0.207 21 L C 2.077 178.939 176.870 -0.012 0.000 1.086 21 L CA 0.624 55.430 54.840 -0.057 0.000 0.760 21 L CB -0.255 41.816 42.059 0.021 0.000 0.910 21 L HN 0.083 nan 8.230 nan 0.000 0.437 22 I N 0.005 120.626 120.570 0.085 0.000 2.315 22 I HA -0.247 3.923 4.170 0.001 0.000 0.248 22 I C 2.752 178.857 176.117 -0.020 0.000 1.117 22 I CA 1.049 62.356 61.300 0.011 0.000 1.404 22 I CB -0.395 37.432 38.000 -0.289 0.000 1.071 22 I HN 0.181 nan 8.210 nan 0.000 0.419 23 A N 0.455 123.250 122.820 -0.041 0.000 1.972 23 A HA -0.177 4.143 4.320 0.001 0.000 0.219 23 A C 2.289 179.847 177.584 -0.043 0.000 1.169 23 A CA 1.967 53.979 52.037 -0.041 0.000 0.635 23 A CB -0.541 18.435 19.000 -0.040 0.000 0.810 23 A HN 0.518 nan 8.150 nan 0.000 0.446 24 S N -1.725 113.937 115.700 -0.063 0.000 2.557 24 S HA 0.152 4.622 4.470 0.001 0.000 0.223 24 S C 0.383 174.925 174.600 -0.097 0.000 0.969 24 S CA 0.611 58.763 58.200 -0.081 0.000 0.927 24 S CB -0.026 63.112 63.200 -0.103 0.000 0.806 24 S HN 0.502 nan 8.310 nan 0.000 0.489 25 D N 1.272 121.638 120.400 -0.056 0.000 2.723 25 D HA -0.128 4.512 4.640 0.001 0.000 0.236 25 D C 0.688 176.867 176.300 -0.202 0.000 1.138 25 D CA 1.468 55.474 54.000 0.011 0.000 0.676 25 D CB -1.487 39.328 40.800 0.025 0.000 1.069 25 D HN 1.161 nan 8.370 nan 0.000 0.430 26 G N -0.353 108.028 108.800 -0.697 0.000 2.660 26 G HA2 -0.219 3.741 3.960 0.001 0.000 0.215 26 G HA3 -0.219 3.741 3.960 0.001 0.000 0.215 26 G C -2.468 172.126 174.900 -0.509 0.000 1.345 26 G CA -0.196 44.195 45.100 -1.181 0.000 0.877 26 G HN 0.320 nan 8.290 nan 0.000 0.549 27 P HA 0.549 nan 4.420 nan 0.000 0.272 27 P C -0.745 176.262 177.300 -0.488 0.000 1.230 27 P CA 0.079 62.967 63.100 -0.353 0.000 0.788 27 P CB 0.367 31.987 31.700 -0.134 0.000 0.949 28 F N 0.700 120.691 119.950 0.069 0.000 2.507 28 F HA 0.350 4.878 4.527 0.001 0.000 0.327 28 F C -0.475 175.356 175.800 0.052 0.000 1.068 28 F CA -1.913 56.145 58.000 0.095 0.000 0.965 28 F CB 0.434 39.535 39.000 0.169 0.000 1.192 28 F HN 0.256 nan 8.300 nan 0.000 0.476 29 P HA -0.090 nan 4.420 nan 0.000 0.220 29 P C -0.542 176.669 177.300 -0.149 0.000 1.152 29 P CA 1.359 64.451 63.100 -0.013 0.000 0.812 29 P CB 0.295 31.957 31.700 -0.064 0.000 0.792 30 Y N 0.132 120.524 120.300 0.154 0.000 2.446 30 Y HA 0.191 4.741 4.550 0.001 0.000 0.338 30 Y C 2.089 178.045 175.900 0.094 0.000 1.055 30 Y CA -0.394 57.767 58.100 0.101 0.000 1.101 30 Y CB 1.669 40.173 38.460 0.074 0.000 1.221 30 Y HN -0.173 nan 8.280 nan 0.000 0.460 31 S N 0.167 116.014 115.700 0.245 0.000 2.423 31 S HA -0.195 4.275 4.470 0.001 0.000 0.231 31 S C 1.175 175.840 174.600 0.109 0.000 1.014 31 S CA 1.241 59.533 58.200 0.153 0.000 0.965 31 S CB -0.154 63.119 63.200 0.121 0.000 0.785 31 S HN 0.763 nan 8.310 nan 0.000 0.495 32 Q N 1.641 121.505 119.800 0.106 0.000 2.435 32 Q HA 0.207 4.547 4.340 0.001 0.000 0.207 32 Q C -0.383 175.570 176.000 -0.078 0.000 0.956 32 Q CA 0.504 56.318 55.803 0.018 0.000 0.917 32 Q CB -0.356 28.385 28.738 0.004 0.000 0.997 32 Q HN 0.552 nan 8.270 nan 0.000 0.497 33 D N 0.058 120.416 120.400 -0.070 0.000 2.401 33 D HA 0.295 4.936 4.640 0.001 0.000 0.254 33 D C 1.049 177.014 176.300 -0.558 0.000 1.192 33 D CA 1.095 54.889 54.000 -0.343 0.000 0.885 33 D CB 0.754 41.423 40.800 -0.218 0.000 1.147 33 D HN 0.331 nan 8.370 nan 0.000 0.478 34 G N 1.050 109.253 108.800 -0.996 0.000 2.195 34 G HA2 -0.245 3.716 3.960 0.001 0.000 0.224 34 G HA3 -0.245 3.716 3.960 0.001 0.000 0.224 34 G C 0.466 175.236 174.900 -0.217 0.000 0.990 34 G CA 0.079 44.771 45.100 -0.680 0.000 0.639 34 G HN 0.687 nan 8.290 nan 0.000 0.514 35 V N -0.317 119.488 119.914 -0.181 0.000 3.051 35 V HA 0.722 4.843 4.120 0.001 0.000 0.306 35 V C 1.347 177.426 176.094 -0.026 0.000 1.083 35 V CA -0.686 61.595 62.300 -0.030 0.000 1.104 35 V CB 1.474 33.277 31.823 -0.033 0.000 1.027 35 V HN 0.631 nan 8.190 nan 0.000 0.483 36 V N 3.574 123.429 119.914 -0.097 0.000 2.655 36 V HA 0.109 4.229 4.120 0.001 0.000 0.300 36 V C 0.070 176.076 176.094 -0.147 0.000 1.044 36 V CA 0.260 62.342 62.300 -0.363 0.000 1.095 36 V CB 0.447 31.933 31.823 -0.562 0.000 0.952 36 V HN 0.798 nan 8.190 nan 0.000 0.485 37 F N 4.124 123.918 119.950 -0.261 0.000 2.385 37 F HA 0.344 4.871 4.527 0.000 0.000 0.360 37 F C 1.167 176.898 175.800 -0.116 0.000 1.122 37 F CA -0.348 57.562 58.000 -0.151 0.000 1.090 37 F CB 1.309 40.251 39.000 -0.098 0.000 1.150 37 F HN 0.600 nan 8.300 nan 0.000 0.472 38 Q N 2.851 122.272 119.800 -0.632 0.000 2.369 38 Q HA -0.138 4.202 4.340 0.001 0.000 0.206 38 Q C 0.575 176.229 176.000 -0.578 0.000 0.963 38 Q CA 0.845 56.387 55.803 -0.434 0.000 0.894 38 Q CB -0.168 28.407 28.738 -0.270 0.000 0.965 38 Q HN 0.801 nan 8.270 nan 0.000 0.475 39 N N 0.497 118.421 118.700 -1.293 0.000 2.727 39 N HA -0.232 4.508 4.740 0.001 0.000 0.249 39 N C 0.425 175.678 175.510 -0.428 0.000 1.048 39 N CA 0.728 53.290 53.050 -0.814 0.000 0.714 39 N CB -0.615 37.633 38.487 -0.397 0.000 0.959 39 N HN 0.188 nan 8.380 nan 0.000 0.544 40 R N 0.370 120.599 120.500 -0.452 0.000 2.139 40 R HA -0.104 4.237 4.340 0.001 0.000 0.243 40 R C 0.960 177.169 176.300 -0.151 0.000 1.145 40 R CA 2.138 58.089 56.100 -0.248 0.000 0.976 40 R CB -0.054 30.104 30.300 -0.237 0.000 0.866 40 R HN 0.467 nan 8.270 nan 0.000 0.449 41 E N -0.392 119.732 120.200 -0.126 0.000 2.465 41 E HA 0.165 4.515 4.350 0.001 0.000 0.191 41 E C -0.143 176.433 176.600 -0.039 0.000 1.053 41 E CA 0.488 56.858 56.400 -0.050 0.000 0.869 41 E CB 0.561 30.266 29.700 0.008 0.000 0.977 41 E HN 0.171 nan 8.360 nan 0.000 0.483 42 S N -0.791 114.863 115.700 -0.078 0.000 3.587 42 S HA -0.188 4.282 4.470 0.001 0.000 0.337 42 S C 1.250 175.820 174.600 -0.051 0.000 1.119 42 S CA 0.569 58.728 58.200 -0.069 0.000 0.976 42 S CB -1.825 61.348 63.200 -0.045 0.000 0.922 42 S HN 0.215 nan 8.310 nan 0.000 0.503 43 V N -0.300 119.591 119.914 -0.038 0.000 2.453 43 V HA -0.014 4.106 4.120 0.001 0.000 0.247 43 V C 1.312 177.339 176.094 -0.113 0.000 1.048 43 V CA 1.534 63.838 62.300 0.006 0.000 1.049 43 V CB -0.283 31.652 31.823 0.186 0.000 0.672 43 V HN 0.532 nan 8.190 nan 0.000 0.457 44 L N -0.202 120.843 121.223 -0.297 0.000 2.431 44 L HA 0.382 4.722 4.340 0.001 0.000 0.260 44 L C -2.268 174.494 176.870 -0.181 0.000 1.098 44 L CA -1.992 52.589 54.840 -0.432 0.000 0.800 44 L CB 0.123 41.613 42.059 -0.948 0.000 1.210 44 L HN -0.005 nan 8.230 nan 0.000 0.465 45 P HA -0.011 nan 4.420 nan 0.000 0.265 45 P C -0.722 176.590 177.300 0.021 0.000 1.187 45 P CA 0.041 63.146 63.100 0.008 0.000 0.766 45 P CB 0.268 32.000 31.700 0.053 0.000 0.820 46 T N 4.754 119.293 114.554 -0.025 0.000 2.853 46 T HA 0.165 4.516 4.350 0.001 0.000 0.298 46 T C 0.071 174.700 174.700 -0.118 0.000 0.978 46 T CA 0.115 62.192 62.100 -0.037 0.000 1.152 46 T CB -0.174 68.669 68.868 -0.041 0.000 0.914 46 T HN 0.320 nan 8.240 nan 0.000 0.539 47 Q N 1.258 120.982 119.800 -0.127 0.000 2.511 47 Q HA 0.426 4.766 4.340 0.001 0.000 0.289 47 Q C -0.297 175.636 176.000 -0.111 0.000 1.021 47 Q CA -0.796 54.827 55.803 -0.301 0.000 0.785 47 Q CB 2.021 30.219 28.738 -0.899 0.000 1.472 47 Q HN 0.774 nan 8.270 nan 0.000 0.411 48 S N -0.224 115.437 115.700 -0.066 0.000 2.600 48 S HA 0.267 4.737 4.470 0.001 0.000 0.265 48 S C -0.057 174.594 174.600 0.084 0.000 1.325 48 S CA -0.529 57.691 58.200 0.034 0.000 1.002 48 S CB 0.267 63.498 63.200 0.052 0.000 0.921 48 S HN 0.516 nan 8.310 nan 0.000 0.554 49 Y N 1.441 121.737 120.300 -0.006 0.000 2.810 49 Y HA 0.344 4.894 4.550 0.000 0.000 0.332 49 Y C 1.466 177.366 175.900 -0.000 0.000 1.243 49 Y CA 1.428 59.521 58.100 -0.012 0.000 1.537 49 Y CB -0.388 38.055 38.460 -0.028 0.000 1.265 49 Y HN 1.243 nan 8.280 nan 0.000 0.572 50 G N 3.891 112.302 108.800 -0.648 0.000 2.213 50 G HA2 -0.398 3.562 3.960 0.001 0.000 0.226 50 G HA3 -0.398 3.562 3.960 0.001 0.000 0.226 50 G C 0.748 175.507 174.900 -0.235 0.000 0.992 50 G CA 0.362 45.147 45.100 -0.525 0.000 0.632 50 G HN 0.766 nan 8.290 nan 0.000 0.511 51 Y N 0.779 120.912 120.300 -0.279 0.000 2.293 51 Y HA 0.333 4.884 4.550 0.001 0.000 0.291 51 Y C 0.980 176.693 175.900 -0.313 0.000 1.137 51 Y CA 1.306 59.221 58.100 -0.309 0.000 1.202 51 Y CB 0.053 38.222 38.460 -0.484 0.000 0.990 51 Y HN 0.319 nan 8.280 nan 0.000 0.537 52 Y N -0.513 119.837 120.300 0.082 0.000 2.446 52 Y HA 0.495 5.045 4.550 0.000 0.000 0.338 52 Y C -0.594 175.204 175.900 -0.170 0.000 1.055 52 Y CA -1.023 57.141 58.100 0.106 0.000 1.101 52 Y CB 1.250 39.869 38.460 0.266 0.000 1.221 52 Y HN -0.091 nan 8.280 nan 0.000 0.460 53 H N -0.579 118.655 119.070 0.275 0.000 2.895 53 H HA 0.425 4.982 4.556 0.001 0.000 0.373 53 H C -1.166 174.183 175.328 0.034 0.000 1.174 53 H CA -1.255 54.849 56.048 0.093 0.000 1.144 53 H CB 1.943 31.729 29.762 0.040 0.000 1.793 53 H HN 0.647 nan 8.280 nan 0.000 0.551 54 E N 1.525 121.664 120.200 -0.102 0.000 2.227 54 E HA 0.545 4.896 4.350 0.001 0.000 0.268 54 E C -1.486 174.794 176.600 -0.534 0.000 0.907 54 E CA -0.875 55.437 56.400 -0.147 0.000 0.786 54 E CB 1.977 31.672 29.700 -0.008 0.000 1.191 54 E HN 0.450 nan 8.360 nan 0.000 0.411 55 Y N 0.291 120.558 120.300 -0.055 0.000 2.492 55 Y HA 0.286 4.836 4.550 0.000 0.000 0.346 55 Y C -0.145 175.727 175.900 -0.047 0.000 0.997 55 Y CA -1.062 56.975 58.100 -0.105 0.000 1.025 55 Y CB 2.492 40.869 38.460 -0.139 0.000 1.263 55 Y HN 0.461 nan 8.280 nan 0.000 0.454 56 T N 2.523 117.143 114.554 0.109 0.000 2.901 56 T HA 0.338 4.688 4.350 0.001 0.000 0.301 56 T C -0.362 174.419 174.700 0.136 0.000 1.012 56 T CA -0.326 61.814 62.100 0.065 0.000 1.135 56 T CB 0.497 69.399 68.868 0.058 0.000 0.936 56 T HN 0.335 nan 8.240 nan 0.000 0.539 57 V N 5.141 125.105 119.914 0.084 0.000 2.293 57 V HA 0.290 4.410 4.120 0.001 0.000 0.275 57 V C 0.464 176.624 176.094 0.110 0.000 1.021 57 V CA -0.745 61.634 62.300 0.131 0.000 0.815 57 V CB 0.568 32.502 31.823 0.184 0.000 1.025 57 V HN 0.792 nan 8.190 nan 0.000 0.448 58 I N 4.038 124.695 120.570 0.146 0.000 2.752 58 I HA 0.008 4.178 4.170 0.001 0.000 0.289 58 I C 0.771 176.950 176.117 0.103 0.000 1.197 58 I CA 0.932 62.322 61.300 0.150 0.000 1.432 58 I CB 0.470 38.573 38.000 0.172 0.000 1.359 58 I HN 0.490 nan 8.210 nan 0.000 0.571 59 T N 7.689 122.295 114.554 0.087 0.000 2.749 59 T HA 0.286 4.637 4.350 0.001 0.000 0.287 59 T C -2.206 172.533 174.700 0.064 0.000 0.970 59 T CA -1.197 60.940 62.100 0.063 0.000 0.980 59 T CB 1.041 69.934 68.868 0.041 0.000 0.924 59 T HN 0.324 nan 8.240 nan 0.000 0.456 60 P HA 0.152 nan 4.420 nan 0.000 0.261 60 P C 1.132 178.458 177.300 0.043 0.000 1.173 60 P CA 1.004 64.132 63.100 0.046 0.000 0.760 60 P CB 0.231 31.952 31.700 0.035 0.000 0.783 61 G N 2.030 110.856 108.800 0.044 0.000 2.245 61 G HA2 -0.258 3.703 3.960 0.001 0.000 0.264 61 G HA3 -0.258 3.703 3.960 0.001 0.000 0.264 61 G C 0.497 175.425 174.900 0.046 0.000 0.985 61 G CA 0.083 45.206 45.100 0.039 0.000 0.625 61 G HN 0.881 nan 8.290 nan 0.000 0.536 62 A N -0.112 122.743 122.820 0.058 0.000 2.440 62 A HA 0.688 5.009 4.320 0.001 0.000 0.251 62 A C 1.268 178.904 177.584 0.086 0.000 1.089 62 A CA 0.809 52.884 52.037 0.063 0.000 0.779 62 A CB 0.236 19.273 19.000 0.061 0.000 1.022 62 A HN 0.482 nan 8.150 nan 0.000 0.492 63 R N 0.355 120.899 120.500 0.075 0.000 2.210 63 R HA 0.044 4.384 4.340 0.001 0.000 0.203 63 R C 0.891 177.263 176.300 0.120 0.000 1.010 63 R CA 1.216 57.369 56.100 0.088 0.000 1.008 63 R CB -0.052 30.285 30.300 0.061 0.000 0.923 63 R HN 0.890 nan 8.270 nan 0.000 0.469 64 T N -2.666 111.943 114.554 0.093 0.000 2.870 64 T HA 0.280 4.631 4.350 0.001 0.000 0.277 64 T C 0.878 175.573 174.700 -0.010 0.000 1.000 64 T CA -0.893 61.244 62.100 0.062 0.000 0.982 64 T CB 1.581 70.465 68.868 0.025 0.000 1.249 64 T HN -0.089 nan 8.240 nan 0.000 0.589 65 R N 0.121 120.500 120.500 -0.201 0.000 2.316 65 R HA 0.289 4.630 4.340 0.001 0.000 0.202 65 R C 1.581 177.777 176.300 -0.173 0.000 1.029 65 R CA 0.605 56.454 56.100 -0.418 0.000 1.018 65 R CB -1.043 28.947 30.300 -0.517 0.000 0.888 65 R HN 0.991 nan 8.270 nan 0.000 0.471 66 G N 0.319 109.080 108.800 -0.065 0.000 2.601 66 G HA2 -0.377 3.583 3.960 0.001 0.000 0.252 66 G HA3 -0.377 3.583 3.960 0.001 0.000 0.252 66 G C 0.517 175.403 174.900 -0.022 0.000 1.294 66 G CA 0.320 45.404 45.100 -0.027 0.000 0.912 66 G HN 0.317 nan 8.290 nan 0.000 0.574 67 T N -2.296 112.228 114.554 -0.050 0.000 3.044 67 T HA 0.457 4.808 4.350 0.001 0.000 0.260 67 T C 0.836 175.365 174.700 -0.285 0.000 1.019 67 T CA 0.538 62.579 62.100 -0.098 0.000 0.921 67 T CB 0.203 69.044 68.868 -0.045 0.000 1.053 67 T HN 0.702 nan 8.240 nan 0.000 0.533 68 R N 1.482 121.840 120.500 -0.236 0.000 2.346 68 R HA 0.744 5.084 4.340 0.001 0.000 0.311 68 R C -0.184 175.934 176.300 -0.303 0.000 0.983 68 R CA -0.735 55.184 56.100 -0.302 0.000 0.880 68 R CB 1.049 31.309 30.300 -0.066 0.000 1.100 68 R HN 0.159 nan 8.270 nan 0.000 0.453 69 R N 2.438 122.681 120.500 -0.428 0.000 2.764 69 R HA 0.501 4.841 4.340 0.001 0.000 0.270 69 R C -0.889 175.340 176.300 -0.117 0.000 1.014 69 R CA -0.907 55.049 56.100 -0.240 0.000 0.904 69 R CB 1.714 31.816 30.300 -0.330 0.000 1.236 69 R HN 0.482 nan 8.270 nan 0.000 0.466 70 I N 2.438 123.047 120.570 0.066 0.000 2.466 70 I HA 0.348 4.519 4.170 0.001 0.000 0.289 70 I C -0.526 175.705 176.117 0.189 0.000 1.026 70 I CA -0.949 60.453 61.300 0.170 0.000 1.078 70 I CB 1.844 39.960 38.000 0.193 0.000 1.249 70 I HN 0.254 nan 8.210 nan 0.000 0.429 71 I N 5.340 126.012 120.570 0.170 0.000 2.339 71 I HA 0.242 4.412 4.170 0.001 0.000 0.290 71 I C 0.605 176.909 176.117 0.311 0.000 0.994 71 I CA -0.464 60.900 61.300 0.107 0.000 1.191 71 I CB 1.403 39.229 38.000 -0.291 0.000 1.343 71 I HN 0.521 nan 8.210 nan 0.000 0.458 72 T N 2.430 117.207 114.554 0.372 0.000 2.882 72 T HA 0.726 5.076 4.350 0.001 0.000 0.287 72 T C 0.263 175.211 174.700 0.414 0.000 0.992 72 T CA -0.709 61.590 62.100 0.331 0.000 1.076 72 T CB 1.815 70.842 68.868 0.266 0.000 0.961 72 T HN 0.755 nan 8.240 nan 0.000 0.490 73 G N 1.089 110.077 108.800 0.314 0.000 2.420 73 G HA2 0.444 4.404 3.960 0.001 0.000 0.331 73 G HA3 0.444 4.404 3.960 0.001 0.000 0.331 73 G C 0.540 175.268 174.900 -0.286 0.000 1.168 73 G CA -0.683 44.512 45.100 0.159 0.000 0.936 73 G HN 0.667 nan 8.290 nan 0.000 0.479 74 E N 0.396 120.005 120.200 -0.985 0.000 2.338 74 E HA -0.022 4.328 4.350 0.001 0.000 0.197 74 E C 1.749 178.147 176.600 -0.337 0.000 1.007 74 E CA 0.441 56.460 56.400 -0.635 0.000 0.849 74 E CB 0.050 29.299 29.700 -0.752 0.000 0.774 74 E HN 0.542 nan 8.360 nan 0.000 0.506 75 A N 0.989 123.670 122.820 -0.233 0.000 2.366 75 A HA 0.180 4.500 4.320 0.001 0.000 0.249 75 A C 0.351 177.917 177.584 -0.029 0.000 1.084 75 A CA -0.216 51.803 52.037 -0.031 0.000 0.794 75 A CB 0.173 19.235 19.000 0.104 0.000 1.034 75 A HN 0.010 nan 8.150 nan 0.000 0.491 76 T N 2.840 117.386 114.554 -0.014 0.000 2.871 76 T HA 0.207 4.558 4.350 0.001 0.000 0.296 76 T C 0.138 174.828 174.700 -0.017 0.000 0.998 76 T CA 0.622 62.711 62.100 -0.018 0.000 1.162 76 T CB 0.183 69.045 68.868 -0.010 0.000 0.947 76 T HN 0.693 nan 8.240 nan 0.000 0.536 77 Q N -0.263 119.521 119.800 -0.027 0.000 2.481 77 Q HA -0.203 4.138 4.340 0.001 0.000 0.272 77 Q C -0.006 175.963 176.000 -0.051 0.000 1.157 77 Q CA 0.953 56.735 55.803 -0.035 0.000 0.935 77 Q CB -1.717 27.003 28.738 -0.030 0.000 1.338 77 Q HN 0.939 nan 8.270 nan 0.000 0.494 78 E N 1.066 121.239 120.200 -0.043 0.000 2.055 78 E HA 0.283 4.633 4.350 0.001 0.000 0.274 78 E C -0.883 175.661 176.600 -0.093 0.000 0.949 78 E CA -0.193 56.161 56.400 -0.078 0.000 0.775 78 E CB 0.680 30.408 29.700 0.046 0.000 1.097 78 E HN 0.060 nan 8.360 nan 0.000 0.404 79 D N 3.857 124.112 120.400 -0.240 0.000 2.857 79 D HA 0.211 4.852 4.640 0.001 0.000 0.227 79 D C -1.238 174.903 176.300 -0.265 0.000 1.192 79 D CA -0.418 53.512 54.000 -0.117 0.000 0.857 79 D CB 1.412 42.196 40.800 -0.027 0.000 1.645 79 D HN 0.382 nan 8.370 nan 0.000 0.482 80 Y N 0.563 120.936 120.300 0.121 0.000 2.409 80 Y HA 0.368 4.918 4.550 0.000 0.000 0.343 80 Y C -0.593 175.450 175.900 0.239 0.000 0.973 80 Y CA -1.052 57.146 58.100 0.163 0.000 1.064 80 Y CB 1.819 40.317 38.460 0.063 0.000 1.207 80 Y HN 0.335 nan 8.280 nan 0.000 0.452 81 Y N 1.763 122.225 120.300 0.270 0.000 2.377 81 Y HA 0.596 5.146 4.550 0.000 0.000 0.339 81 Y C -0.495 175.450 175.900 0.074 0.000 1.011 81 Y CA -0.675 57.508 58.100 0.138 0.000 1.093 81 Y CB 1.845 40.338 38.460 0.054 0.000 1.201 81 Y HN 0.615 nan 8.280 nan 0.000 0.455 82 T N 3.495 117.537 114.554 -0.854 0.000 2.881 82 T HA 0.513 4.863 4.350 0.001 0.000 0.290 82 T C 0.265 174.286 174.700 -1.132 0.000 1.000 82 T CA -0.090 61.458 62.100 -0.921 0.000 0.978 82 T CB 0.811 68.992 68.868 -1.144 0.000 0.997 82 T HN 0.900 nan 8.240 nan 0.000 0.443 83 G N 2.186 110.566 108.800 -0.700 0.000 3.377 83 G HA2 0.220 4.180 3.960 0.001 0.000 0.257 83 G HA3 0.220 4.180 3.960 0.001 0.000 0.257 83 G C 0.108 174.852 174.900 -0.259 0.000 1.038 83 G CA -0.237 44.617 45.100 -0.411 0.000 0.809 83 G HN 0.771 nan 8.290 nan 0.000 0.526 84 D N -1.603 118.609 120.400 -0.313 0.000 2.891 84 D HA 0.104 4.744 4.640 0.001 0.000 0.312 84 D C 0.503 176.710 176.300 -0.156 0.000 1.354 84 D CA -1.176 52.710 54.000 -0.189 0.000 0.838 84 D CB -0.957 39.758 40.800 -0.142 0.000 1.117 84 D HN 0.166 nan 8.370 nan 0.000 0.473 85 H N 1.166 119.991 119.070 -0.409 0.000 2.672 85 H HA -0.289 4.267 4.556 0.001 0.000 0.325 85 H C -0.559 174.594 175.328 -0.291 0.000 1.158 85 H CA 1.173 56.958 56.048 -0.438 0.000 1.134 85 H CB -1.425 28.242 29.762 -0.158 0.000 1.553 85 H HN 0.477 nan 8.280 nan 0.000 0.419 86 Y N -3.927 116.166 120.300 -0.345 0.000 4.907 86 Y HA -0.383 4.167 4.550 0.000 0.000 0.246 86 Y C 1.794 177.535 175.900 -0.264 0.000 0.968 86 Y CA 1.500 59.400 58.100 -0.333 0.000 1.961 86 Y CB -2.013 36.484 38.460 0.062 0.000 1.487 86 Y HN 0.474 nan 8.280 nan 0.000 0.575 87 A N 0.037 122.764 122.820 -0.156 0.000 1.854 87 A HA 0.154 4.475 4.320 0.001 0.000 0.214 87 A C 1.443 178.956 177.584 -0.120 0.000 1.192 87 A CA 1.984 53.980 52.037 -0.068 0.000 0.611 87 A CB -0.324 18.642 19.000 -0.056 0.000 0.832 87 A HN 0.700 nan 8.150 nan 0.000 0.442 88 T N -4.183 110.187 114.554 -0.306 0.000 2.906 88 T HA 0.700 5.051 4.350 0.001 0.000 0.295 88 T C -0.863 173.559 174.700 -0.464 0.000 1.075 88 T CA -0.699 61.281 62.100 -0.199 0.000 1.005 88 T CB 1.553 70.373 68.868 -0.081 0.000 1.136 88 T HN 0.102 nan 8.240 nan 0.000 0.498 89 F N 0.032 119.990 119.950 0.014 0.000 2.599 89 F HA 0.717 5.244 4.527 0.001 0.000 0.311 89 F C 0.132 176.016 175.800 0.141 0.000 1.076 89 F CA -0.797 57.234 58.000 0.051 0.000 0.937 89 F CB 2.896 41.907 39.000 0.017 0.000 1.282 89 F HN 0.663 nan 8.300 nan 0.000 0.460 90 S N 1.999 117.935 115.700 0.394 0.000 2.538 90 S HA 0.569 5.039 4.470 0.001 0.000 0.288 90 S C -0.851 173.908 174.600 0.264 0.000 1.108 90 S CA -0.710 57.664 58.200 0.289 0.000 0.971 90 S CB 1.555 64.878 63.200 0.205 0.000 1.041 90 S HN 0.447 nan 8.310 nan 0.000 0.483 91 L N 3.184 124.493 121.223 0.143 0.000 2.455 91 L HA 0.305 4.645 4.340 0.001 0.000 0.272 91 L C -0.358 176.493 176.870 -0.033 0.000 1.174 91 L CA 0.056 54.849 54.840 -0.078 0.000 0.869 91 L CB 0.160 42.156 42.059 -0.105 0.000 1.130 91 L HN 0.541 nan 8.230 nan 0.000 0.474 92 I N 3.085 123.615 120.570 -0.066 0.000 2.371 92 I HA 0.108 4.278 4.170 0.001 0.000 0.290 92 I C -0.015 176.070 176.117 -0.053 0.000 1.028 92 I CA -0.172 61.108 61.300 -0.033 0.000 1.345 92 I CB 1.105 39.097 38.000 -0.012 0.000 1.407 92 I HN 0.495 nan 8.210 nan 0.000 0.501 93 D N 6.145 126.521 120.400 -0.040 0.000 2.427 93 D HA 0.149 4.789 4.640 0.001 0.000 0.226 93 D C 0.478 176.756 176.300 -0.036 0.000 1.076 93 D CA -0.239 53.739 54.000 -0.037 0.000 0.849 93 D CB 1.205 41.989 40.800 -0.027 0.000 1.052 93 D HN 0.491 nan 8.370 nan 0.000 0.515 94 Q N 1.178 120.957 119.800 -0.036 0.000 2.482 94 Q HA -0.034 4.306 4.340 0.001 0.000 0.209 94 Q C 1.507 177.490 176.000 -0.028 0.000 0.961 94 Q CA 0.735 56.518 55.803 -0.034 0.000 0.945 94 Q CB 0.298 29.017 28.738 -0.033 0.000 1.012 94 Q HN 0.545 nan 8.270 nan 0.000 0.515 95 T N -3.123 111.416 114.554 -0.026 0.000 3.129 95 T HA 0.083 4.434 4.350 0.001 0.000 0.251 95 T C 0.821 175.509 174.700 -0.020 0.000 1.117 95 T CA 0.011 62.098 62.100 -0.021 0.000 1.034 95 T CB -0.376 68.482 68.868 -0.018 0.000 0.968 95 T HN 0.364 nan 8.240 nan 0.000 0.526 96 c N 0.000 118.586 118.600 -0.024 0.000 2.653 96 c HA 0.000 4.570 4.570 0.001 0.000 0.325 96 c CA 0.000 56.315 56.329 -0.023 0.000 1.963 96 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568