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 2sar_1_B 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 0.000 176.331 176.300 0.052 0.000 2.045 1 D CA 0.000 54.016 54.000 0.027 0.000 0.868 1 D CB 0.000 40.822 40.800 0.036 0.000 0.688 2 V N 1.453 121.401 119.914 0.056 0.000 2.461 2 V HA 0.184 4.308 4.120 0.006 0.000 0.275 2 V C 1.231 177.398 176.094 0.122 0.000 1.047 2 V CA -0.021 62.348 62.300 0.115 0.000 0.955 2 V CB 1.470 33.385 31.823 0.154 0.000 0.988 2 V HN 0.663 nan 8.190 nan 0.000 0.471 3 S N 3.302 119.084 115.700 0.138 0.000 2.547 3 S HA 0.244 4.718 4.470 0.006 0.000 0.235 3 S C 0.864 175.522 174.600 0.097 0.000 0.980 3 S CA 0.757 59.020 58.200 0.105 0.000 0.941 3 S CB -0.279 62.978 63.200 0.094 0.000 0.763 3 S HN 1.353 nan 8.310 nan 0.000 0.532 4 G N 0.039 108.909 108.800 0.116 0.000 2.315 4 G HA2 0.091 4.055 3.960 0.006 0.000 0.296 4 G HA3 0.091 4.055 3.960 0.006 0.000 0.296 4 G C -1.002 173.965 174.900 0.110 0.000 1.289 4 G CA -0.713 44.443 45.100 0.094 0.000 0.996 4 G HN 0.145 nan 8.290 nan 0.000 0.487 5 T N -0.639 113.963 114.554 0.081 0.000 2.918 5 T HA 0.699 5.053 4.350 0.006 0.000 0.286 5 T C -0.715 174.016 174.700 0.052 0.000 1.026 5 T CA -0.264 61.879 62.100 0.071 0.000 1.031 5 T CB 2.078 70.973 68.868 0.045 0.000 1.046 5 T HN 1.470 nan 8.240 nan 0.000 0.479 6 V N 1.550 121.492 119.914 0.046 0.000 2.588 6 V HA 0.389 4.513 4.120 0.006 0.000 0.304 6 V C -0.316 175.770 176.094 -0.014 0.000 1.042 6 V CA -0.806 61.501 62.300 0.012 0.000 0.877 6 V CB 1.072 32.898 31.823 0.004 0.000 0.996 6 V HN 1.177 nan 8.190 nan 0.000 0.425 7 c N 6.095 124.680 118.600 -0.025 0.000 2.653 7 c HA 0.113 4.687 4.570 0.006 0.000 0.421 7 c C 1.804 175.858 174.090 -0.059 0.000 1.334 7 c CA -0.095 56.214 56.329 -0.033 0.000 1.885 7 c CB 0.359 42.853 42.510 -0.028 0.000 2.645 7 c HN 0.988 nan 8.230 nan 0.000 0.601 8 L N 4.305 125.496 121.223 -0.053 0.000 2.081 8 L HA -0.137 4.207 4.340 0.006 0.000 0.212 8 L C 2.606 179.432 176.870 -0.075 0.000 1.080 8 L CA 2.653 57.453 54.840 -0.067 0.000 0.754 8 L CB -0.728 41.305 42.059 -0.043 0.000 0.893 8 L HN 0.882 nan 8.230 nan 0.000 0.433 9 S N -0.870 114.797 115.700 -0.056 0.000 2.423 9 S HA -0.059 4.415 4.470 0.006 0.000 0.231 9 S C 1.995 176.560 174.600 -0.059 0.000 1.014 9 S CA 0.702 58.873 58.200 -0.048 0.000 0.965 9 S CB -0.719 62.461 63.200 -0.033 0.000 0.785 9 S HN 0.500 nan 8.310 nan 0.000 0.495 10 A N 0.825 123.603 122.820 -0.070 0.000 2.169 10 A HA 0.451 4.775 4.320 0.006 0.000 0.212 10 A C 1.010 178.522 177.584 -0.118 0.000 1.153 10 A CA 0.016 52.008 52.037 -0.075 0.000 0.756 10 A CB -0.371 18.591 19.000 -0.063 0.000 0.813 10 A HN 0.558 nan 8.150 nan 0.000 0.471 11 L N -0.144 120.977 121.223 -0.170 0.000 2.439 11 L HA 0.318 4.662 4.340 0.006 0.000 0.259 11 L C -2.196 174.576 176.870 -0.164 0.000 1.129 11 L CA -2.297 52.380 54.840 -0.271 0.000 0.803 11 L CB 0.219 42.024 42.059 -0.423 0.000 1.161 11 L HN -0.017 nan 8.230 nan 0.000 0.462 12 P HA 0.002 nan 4.420 nan 0.000 0.266 12 P C -1.995 175.284 177.300 -0.035 0.000 1.193 12 P CA -0.813 62.260 63.100 -0.046 0.000 0.770 12 P CB 0.003 31.711 31.700 0.012 0.000 0.836 13 P HA -0.180 nan 4.420 nan 0.000 0.219 13 P C 0.854 178.163 177.300 0.014 0.000 1.146 13 P CA 1.475 64.571 63.100 -0.006 0.000 0.808 13 P CB 0.147 31.846 31.700 -0.001 0.000 0.779 14 E N 0.301 120.523 120.200 0.037 0.000 2.204 14 E HA -0.101 4.253 4.350 0.006 0.000 0.195 14 E C 2.255 178.905 176.600 0.084 0.000 0.990 14 E CA 1.295 57.734 56.400 0.066 0.000 0.821 14 E CB -1.046 28.707 29.700 0.089 0.000 0.750 14 E HN 0.226 nan 8.360 nan 0.000 0.477 15 A N 0.319 123.183 122.820 0.073 0.000 1.892 15 A HA -0.254 4.070 4.320 0.006 0.000 0.218 15 A C 2.354 179.970 177.584 0.053 0.000 1.188 15 A CA 2.173 54.260 52.037 0.082 0.000 0.631 15 A CB -1.048 17.933 19.000 -0.030 0.000 0.822 15 A HN 0.273 nan 8.150 nan 0.000 0.447 16 T N 0.114 114.679 114.554 0.019 0.000 2.821 16 T HA -0.108 4.246 4.350 0.006 0.000 0.267 16 T C 1.470 176.182 174.700 0.021 0.000 1.046 16 T CA 1.433 63.539 62.100 0.010 0.000 1.139 16 T CB -0.393 68.472 68.868 -0.005 0.000 0.871 16 T HN 0.493 nan 8.240 nan 0.000 0.454 17 D N 1.091 121.511 120.400 0.034 0.000 2.117 17 D HA -0.062 4.582 4.640 0.006 0.000 0.197 17 D C 2.308 178.640 176.300 0.053 0.000 0.987 17 D CA 1.238 55.258 54.000 0.035 0.000 0.829 17 D CB -0.588 40.241 40.800 0.048 0.000 0.961 17 D HN 0.340 nan 8.370 nan 0.000 0.460 18 T N 1.526 116.134 114.554 0.091 0.000 2.746 18 T HA -0.063 4.291 4.350 0.006 0.000 0.267 18 T C 2.276 177.018 174.700 0.070 0.000 1.039 18 T CA 0.456 62.635 62.100 0.131 0.000 1.142 18 T CB -0.297 68.679 68.868 0.180 0.000 0.866 18 T HN 0.118 nan 8.240 nan 0.000 0.444 19 L N 1.179 122.427 121.223 0.043 0.000 2.042 19 L HA -0.165 4.179 4.340 0.006 0.000 0.210 19 L C 2.630 179.488 176.870 -0.020 0.000 1.076 19 L CA 1.090 55.930 54.840 0.001 0.000 0.749 19 L CB -0.649 41.412 42.059 0.003 0.000 0.893 19 L HN 0.247 nan 8.230 nan 0.000 0.432 20 N N 0.134 118.826 118.700 -0.014 0.000 2.120 20 N HA -0.147 4.597 4.740 0.006 0.000 0.188 20 N C 1.935 177.408 175.510 -0.061 0.000 1.024 20 N CA 1.243 54.272 53.050 -0.034 0.000 0.852 20 N CB -0.313 38.156 38.487 -0.029 0.000 1.003 20 N HN 0.309 nan 8.380 nan 0.000 0.424 21 L N 0.598 121.785 121.223 -0.060 0.000 2.141 21 L HA -0.059 4.285 4.340 0.006 0.000 0.209 21 L C 2.164 178.944 176.870 -0.151 0.000 1.094 21 L CA 0.639 55.375 54.840 -0.173 0.000 0.763 21 L CB -0.312 41.663 42.059 -0.139 0.000 0.908 21 L HN 0.111 nan 8.230 nan 0.000 0.437 22 I N -0.037 120.522 120.570 -0.020 0.000 2.179 22 I HA -0.283 3.890 4.170 0.006 0.000 0.242 22 I C 2.832 178.914 176.117 -0.058 0.000 1.088 22 I CA 1.169 62.423 61.300 -0.077 0.000 1.357 22 I CB -0.390 37.435 38.000 -0.292 0.000 1.051 22 I HN 0.195 nan 8.210 nan 0.000 0.409 23 A N 0.579 123.359 122.820 -0.066 0.000 1.892 23 A HA -0.258 4.065 4.320 0.006 0.000 0.218 23 A C 2.379 179.929 177.584 -0.056 0.000 1.188 23 A CA 2.465 54.469 52.037 -0.054 0.000 0.631 23 A CB -0.851 18.120 19.000 -0.049 0.000 0.822 23 A HN 0.539 nan 8.150 nan 0.000 0.447 24 S N -1.770 113.878 115.700 -0.086 0.000 2.593 24 S HA 0.156 4.629 4.470 0.006 0.000 0.217 24 S C 0.458 174.992 174.600 -0.109 0.000 0.966 24 S CA 0.923 59.065 58.200 -0.098 0.000 0.914 24 S CB -0.166 62.961 63.200 -0.121 0.000 0.776 24 S HN 0.590 nan 8.310 nan 0.000 0.523 25 D N 0.643 120.989 120.400 -0.090 0.000 2.716 25 D HA -0.002 4.642 4.640 0.006 0.000 0.239 25 D C 0.556 176.697 176.300 -0.264 0.000 1.125 25 D CA 1.474 55.469 54.000 -0.007 0.000 0.681 25 D CB -1.471 39.358 40.800 0.048 0.000 1.070 25 D HN 1.206 nan 8.370 nan 0.000 0.432 26 G N -1.093 107.210 108.800 -0.829 0.000 2.660 26 G HA2 -0.135 3.829 3.960 0.006 0.000 0.215 26 G HA3 -0.135 3.829 3.960 0.006 0.000 0.215 26 G C -2.420 172.196 174.900 -0.474 0.000 1.345 26 G CA -0.461 43.946 45.100 -1.155 0.000 0.877 26 G HN 0.402 nan 8.290 nan 0.000 0.549 27 P HA 0.500 nan 4.420 nan 0.000 0.266 27 P C -0.367 176.726 177.300 -0.344 0.000 1.195 27 P CA 0.080 63.028 63.100 -0.253 0.000 0.768 27 P CB 0.166 31.802 31.700 -0.107 0.000 0.838 28 F N 3.404 123.383 119.950 0.048 0.000 2.397 28 F HA 0.301 4.831 4.527 0.006 0.000 0.331 28 F C -0.639 175.173 175.800 0.021 0.000 1.090 28 F CA -1.648 56.397 58.000 0.074 0.000 1.065 28 F CB 0.168 39.259 39.000 0.152 0.000 1.184 28 F HN 0.345 nan 8.300 nan 0.000 0.499 29 P HA -0.119 nan 4.420 nan 0.000 0.216 29 P C -0.522 176.638 177.300 -0.233 0.000 1.153 29 P CA 1.429 64.469 63.100 -0.100 0.000 0.844 29 P CB 0.112 31.685 31.700 -0.211 0.000 0.787 30 Y N 0.038 120.437 120.300 0.165 0.000 2.420 30 Y HA 0.205 4.758 4.550 0.006 0.000 0.334 30 Y C 2.136 178.097 175.900 0.102 0.000 1.094 30 Y CA -0.405 57.761 58.100 0.109 0.000 1.126 30 Y CB 1.194 39.706 38.460 0.086 0.000 1.217 30 Y HN -0.141 nan 8.280 nan 0.000 0.462 31 S N 0.232 116.089 115.700 0.261 0.000 2.419 31 S HA -0.177 4.296 4.470 0.006 0.000 0.233 31 S C 1.247 175.918 174.600 0.118 0.000 1.016 31 S CA 1.195 59.491 58.200 0.160 0.000 0.974 31 S CB -0.061 63.213 63.200 0.123 0.000 0.786 31 S HN 0.732 nan 8.310 nan 0.000 0.492 32 Q N 1.258 121.131 119.800 0.122 0.000 2.451 32 Q HA 0.182 4.525 4.340 0.006 0.000 0.206 32 Q C -0.523 175.453 176.000 -0.039 0.000 0.947 32 Q CA 0.342 56.167 55.803 0.037 0.000 0.937 32 Q CB -0.288 28.463 28.738 0.022 0.000 1.025 32 Q HN 0.605 nan 8.270 nan 0.000 0.511 33 D N 0.451 120.837 120.400 -0.024 0.000 2.383 33 D HA 0.214 4.857 4.640 0.006 0.000 0.252 33 D C 0.986 176.969 176.300 -0.528 0.000 1.166 33 D CA 0.781 54.633 54.000 -0.247 0.000 0.879 33 D CB 0.867 41.558 40.800 -0.183 0.000 1.164 33 D HN 0.328 nan 8.370 nan 0.000 0.462 34 G N 1.173 109.392 108.800 -0.969 0.000 2.132 34 G HA2 -0.218 3.746 3.960 0.006 0.000 0.234 34 G HA3 -0.218 3.746 3.960 0.006 0.000 0.234 34 G C 0.427 175.131 174.900 -0.326 0.000 0.989 34 G CA 0.267 44.854 45.100 -0.855 0.000 0.676 34 G HN 0.641 nan 8.290 nan 0.000 0.522 35 V N -1.585 118.190 119.914 -0.231 0.000 2.953 35 V HA 0.788 4.912 4.120 0.006 0.000 0.304 35 V C 1.248 177.350 176.094 0.013 0.000 1.073 35 V CA -0.869 61.405 62.300 -0.043 0.000 1.064 35 V CB 1.689 33.492 31.823 -0.032 0.000 1.047 35 V HN 0.607 nan 8.190 nan 0.000 0.478 36 V N 3.414 123.329 119.914 0.003 0.000 2.655 36 V HA 0.107 4.231 4.120 0.006 0.000 0.300 36 V C 0.090 176.092 176.094 -0.153 0.000 1.044 36 V CA 0.197 62.356 62.300 -0.236 0.000 1.095 36 V CB 0.430 31.987 31.823 -0.443 0.000 0.952 36 V HN 0.790 nan 8.190 nan 0.000 0.485 37 F N 4.070 123.827 119.950 -0.322 0.000 2.391 37 F HA 0.324 4.855 4.527 0.005 0.000 0.359 37 F C 1.200 176.850 175.800 -0.249 0.000 1.122 37 F CA -0.333 57.498 58.000 -0.282 0.000 1.120 37 F CB 1.222 40.061 39.000 -0.268 0.000 1.142 37 F HN 0.603 nan 8.300 nan 0.000 0.483 38 Q N 2.823 122.121 119.800 -0.837 0.000 2.369 38 Q HA -0.130 4.214 4.340 0.006 0.000 0.206 38 Q C 0.725 176.268 176.000 -0.761 0.000 0.963 38 Q CA 0.819 56.264 55.803 -0.596 0.000 0.894 38 Q CB -0.156 28.409 28.738 -0.288 0.000 0.965 38 Q HN 0.803 nan 8.270 nan 0.000 0.475 39 N N 0.385 118.136 118.700 -1.581 0.000 2.708 39 N HA -0.245 4.499 4.740 0.006 0.000 0.249 39 N C 0.126 175.370 175.510 -0.443 0.000 1.097 39 N CA 0.673 53.159 53.050 -0.941 0.000 0.710 39 N CB -0.582 37.603 38.487 -0.503 0.000 1.032 39 N HN 0.294 nan 8.380 nan 0.000 0.551 40 R N -0.036 120.203 120.500 -0.434 0.000 2.119 40 R HA -0.173 4.171 4.340 0.006 0.000 0.246 40 R C 0.817 177.039 176.300 -0.131 0.000 1.146 40 R CA 1.861 57.828 56.100 -0.220 0.000 0.962 40 R CB -0.162 30.037 30.300 -0.169 0.000 0.863 40 R HN 0.515 nan 8.270 nan 0.000 0.442 41 E N 0.071 120.216 120.200 -0.091 0.000 2.394 41 E HA 0.101 4.455 4.350 0.006 0.000 0.191 41 E C -0.117 176.466 176.600 -0.029 0.000 1.044 41 E CA -0.063 56.320 56.400 -0.028 0.000 0.939 41 E CB 0.389 30.106 29.700 0.028 0.000 1.089 41 E HN -0.059 nan 8.360 nan 0.000 0.456 42 S N 0.153 115.810 115.700 -0.072 0.000 3.491 42 S HA -0.150 4.323 4.470 0.006 0.000 0.371 42 S C 1.138 175.703 174.600 -0.057 0.000 0.980 42 S CA 0.626 58.781 58.200 -0.075 0.000 1.204 42 S CB -1.756 61.411 63.200 -0.054 0.000 0.915 42 S HN 0.302 nan 8.310 nan 0.000 0.482 43 V N -0.523 119.366 119.914 -0.041 0.000 2.453 43 V HA -0.006 4.118 4.120 0.006 0.000 0.247 43 V C 1.217 177.227 176.094 -0.140 0.000 1.048 43 V CA 1.472 63.773 62.300 0.001 0.000 1.049 43 V CB -0.212 31.732 31.823 0.203 0.000 0.672 43 V HN 0.541 nan 8.190 nan 0.000 0.457 44 L N -0.151 120.876 121.223 -0.327 0.000 2.375 44 L HA 0.392 4.736 4.340 0.006 0.000 0.268 44 L C -2.349 174.394 176.870 -0.212 0.000 1.058 44 L CA -2.027 52.529 54.840 -0.474 0.000 0.803 44 L CB 0.282 41.754 42.059 -0.979 0.000 1.212 44 L HN -0.040 nan 8.230 nan 0.000 0.451 45 P HA -0.046 nan 4.420 nan 0.000 0.261 45 P C -0.694 176.601 177.300 -0.007 0.000 1.173 45 P CA 0.238 63.317 63.100 -0.035 0.000 0.760 45 P CB 0.248 31.944 31.700 -0.007 0.000 0.783 46 T N 5.135 119.663 114.554 -0.043 0.000 2.902 46 T HA 0.118 4.471 4.350 0.006 0.000 0.301 46 T C 0.123 174.752 174.700 -0.119 0.000 1.012 46 T CA 0.136 62.207 62.100 -0.048 0.000 1.151 46 T CB -0.119 68.719 68.868 -0.050 0.000 0.946 46 T HN 0.340 nan 8.240 nan 0.000 0.542 47 Q N 1.363 121.073 119.800 -0.150 0.000 2.501 47 Q HA 0.394 4.738 4.340 0.006 0.000 0.288 47 Q C -0.438 175.477 176.000 -0.141 0.000 1.051 47 Q CA -0.775 54.838 55.803 -0.316 0.000 0.788 47 Q CB 2.061 30.262 28.738 -0.894 0.000 1.469 47 Q HN 0.579 nan 8.270 nan 0.000 0.416 48 S N 0.531 116.178 115.700 -0.089 0.000 2.573 48 S HA 0.034 4.508 4.470 0.006 0.000 0.277 48 S C -0.367 174.263 174.600 0.049 0.000 1.346 48 S CA -0.189 58.020 58.200 0.014 0.000 1.034 48 S CB -0.035 63.193 63.200 0.046 0.000 0.879 48 S HN 0.443 nan 8.310 nan 0.000 0.528 49 Y N 1.359 121.643 120.300 -0.026 0.000 2.721 49 Y HA 0.330 4.882 4.550 0.003 0.000 0.329 49 Y C 1.279 177.170 175.900 -0.016 0.000 1.211 49 Y CA 1.378 59.460 58.100 -0.029 0.000 1.512 49 Y CB -0.230 38.206 38.460 -0.039 0.000 1.249 49 Y HN 0.862 nan 8.280 nan 0.000 0.549 50 G N 3.929 112.367 108.800 -0.604 0.000 2.201 50 G HA2 -0.372 3.591 3.960 0.006 0.000 0.212 50 G HA3 -0.372 3.591 3.960 0.006 0.000 0.212 50 G C 0.626 175.372 174.900 -0.256 0.000 0.994 50 G CA 0.277 45.135 45.100 -0.404 0.000 0.644 50 G HN 0.748 nan 8.290 nan 0.000 0.508 51 Y N 0.661 120.747 120.300 -0.357 0.000 2.242 51 Y HA 0.368 4.918 4.550 0.001 0.000 0.291 51 Y C 0.952 176.590 175.900 -0.436 0.000 1.137 51 Y CA 1.210 59.073 58.100 -0.396 0.000 1.181 51 Y CB 0.123 38.215 38.460 -0.613 0.000 0.989 51 Y HN 0.274 nan 8.280 nan 0.000 0.527 52 Y N -0.054 120.195 120.300 -0.085 0.000 2.387 52 Y HA 0.456 5.013 4.550 0.011 0.000 0.336 52 Y C -0.624 174.974 175.900 -0.503 0.000 1.067 52 Y CA -1.001 57.052 58.100 -0.078 0.000 1.114 52 Y CB 1.066 39.614 38.460 0.147 0.000 1.208 52 Y HN -0.041 nan 8.280 nan 0.000 0.458 53 H N -0.418 118.792 119.070 0.234 0.000 2.895 53 H HA 0.491 5.050 4.556 0.005 0.000 0.373 53 H C -1.148 174.152 175.328 -0.046 0.000 1.174 53 H CA -1.268 54.800 56.048 0.034 0.000 1.144 53 H CB 1.897 31.639 29.762 -0.032 0.000 1.793 53 H HN 0.614 nan 8.280 nan 0.000 0.551 54 E N 1.183 121.262 120.200 -0.201 0.000 2.256 54 E HA 0.580 4.933 4.350 0.006 0.000 0.267 54 E C -1.489 174.709 176.600 -0.670 0.000 0.892 54 E CA -0.974 55.293 56.400 -0.221 0.000 0.775 54 E CB 2.186 31.850 29.700 -0.061 0.000 1.207 54 E HN 0.432 nan 8.360 nan 0.000 0.420 55 Y N 0.127 120.435 120.300 0.013 0.000 2.492 55 Y HA 0.317 4.870 4.550 0.005 0.000 0.346 55 Y C -0.144 175.777 175.900 0.035 0.000 0.997 55 Y CA -1.104 56.983 58.100 -0.022 0.000 1.025 55 Y CB 2.558 41.014 38.460 -0.005 0.000 1.263 55 Y HN 0.454 nan 8.280 nan 0.000 0.454 56 T N 2.585 117.255 114.554 0.194 0.000 2.919 56 T HA 0.326 4.679 4.350 0.006 0.000 0.302 56 T C -0.298 174.517 174.700 0.191 0.000 1.031 56 T CA -0.426 61.757 62.100 0.138 0.000 1.127 56 T CB 0.514 69.475 68.868 0.155 0.000 0.952 56 T HN 0.324 nan 8.240 nan 0.000 0.540 57 V N 4.897 124.891 119.914 0.133 0.000 2.311 57 V HA 0.294 4.418 4.120 0.006 0.000 0.275 57 V C 0.514 176.687 176.094 0.133 0.000 1.022 57 V CA -0.740 61.656 62.300 0.160 0.000 0.830 57 V CB 0.435 32.383 31.823 0.207 0.000 1.012 57 V HN 0.786 nan 8.190 nan 0.000 0.452 58 I N 3.848 124.516 120.570 0.164 0.000 2.752 58 I HA 0.065 4.239 4.170 0.006 0.000 0.287 58 I C 0.714 176.897 176.117 0.109 0.000 1.188 58 I CA 0.802 62.196 61.300 0.158 0.000 1.427 58 I CB 0.765 38.870 38.000 0.175 0.000 1.365 58 I HN 0.515 nan 8.210 nan 0.000 0.585 59 T N 7.347 121.953 114.554 0.087 0.000 2.801 59 T HA 0.302 4.656 4.350 0.006 0.000 0.306 59 T C -2.277 172.458 174.700 0.059 0.000 1.020 59 T CA -1.225 60.913 62.100 0.062 0.000 0.948 59 T CB 0.829 69.720 68.868 0.037 0.000 0.962 59 T HN 0.294 nan 8.240 nan 0.000 0.465 60 P HA 0.248 nan 4.420 nan 0.000 0.264 60 P C 1.138 178.459 177.300 0.035 0.000 1.193 60 P CA 0.873 64.000 63.100 0.045 0.000 0.763 60 P CB 0.385 32.106 31.700 0.036 0.000 0.810 61 G N 1.758 110.578 108.800 0.033 0.000 2.225 61 G HA2 -0.189 3.774 3.960 0.006 0.000 0.254 61 G HA3 -0.189 3.774 3.960 0.006 0.000 0.254 61 G C 0.473 175.387 174.900 0.024 0.000 0.988 61 G CA 0.026 45.141 45.100 0.025 0.000 0.625 61 G HN 0.863 nan 8.290 nan 0.000 0.527 62 A N 0.172 123.009 122.820 0.028 0.000 2.332 62 A HA 0.716 5.040 4.320 0.006 0.000 0.258 62 A C 1.337 178.938 177.584 0.027 0.000 1.087 62 A CA 0.691 52.739 52.037 0.020 0.000 0.802 62 A CB 0.286 19.294 19.000 0.014 0.000 1.042 62 A HN 0.926 nan 8.150 nan 0.000 0.489 63 R N 0.082 120.593 120.500 0.018 0.000 2.300 63 R HA 0.118 4.462 4.340 0.006 0.000 0.199 63 R C 0.561 176.877 176.300 0.028 0.000 0.920 63 R CA 0.881 56.995 56.100 0.025 0.000 1.046 63 R CB -0.500 29.809 30.300 0.016 0.000 0.984 63 R HN 0.706 nan 8.270 nan 0.000 0.493 64 T N -2.913 111.647 114.554 0.010 0.000 2.807 64 T HA 0.345 4.699 4.350 0.006 0.000 0.277 64 T C 0.805 175.485 174.700 -0.033 0.000 1.006 64 T CA -1.086 61.006 62.100 -0.013 0.000 1.006 64 T CB 1.826 70.669 68.868 -0.041 0.000 1.274 64 T HN -0.088 nan 8.240 nan 0.000 0.569 65 R N 0.125 120.546 120.500 -0.132 0.000 2.285 65 R HA 0.184 4.528 4.340 0.006 0.000 0.213 65 R C 1.583 177.811 176.300 -0.121 0.000 1.068 65 R CA 0.938 56.883 56.100 -0.258 0.000 1.004 65 R CB -1.151 28.856 30.300 -0.489 0.000 0.873 65 R HN 1.011 nan 8.270 nan 0.000 0.467 66 G N -0.022 108.733 108.800 -0.075 0.000 2.601 66 G HA2 -0.377 3.587 3.960 0.006 0.000 0.252 66 G HA3 -0.377 3.587 3.960 0.006 0.000 0.252 66 G C 0.490 175.362 174.900 -0.048 0.000 1.294 66 G CA 0.404 45.471 45.100 -0.055 0.000 0.912 66 G HN 0.323 nan 8.290 nan 0.000 0.574 67 T N -2.146 112.369 114.554 -0.065 0.000 3.040 67 T HA 0.437 4.791 4.350 0.006 0.000 0.266 67 T C 0.837 175.391 174.700 -0.244 0.000 1.005 67 T CA 0.561 62.604 62.100 -0.094 0.000 0.906 67 T CB 0.147 68.962 68.868 -0.089 0.000 1.082 67 T HN 0.747 nan 8.240 nan 0.000 0.531 68 R N 1.478 121.860 120.500 -0.196 0.000 2.404 68 R HA 0.756 5.100 4.340 0.006 0.000 0.291 68 R C -0.314 175.827 176.300 -0.264 0.000 1.025 68 R CA -0.801 55.127 56.100 -0.287 0.000 0.991 68 R CB 0.803 31.058 30.300 -0.075 0.000 1.053 68 R HN 0.096 nan 8.270 nan 0.000 0.479 69 R N 1.981 122.234 120.500 -0.412 0.000 2.710 69 R HA 0.475 4.819 4.340 0.006 0.000 0.270 69 R C -0.906 175.339 176.300 -0.093 0.000 1.021 69 R CA -0.786 55.202 56.100 -0.186 0.000 0.889 69 R CB 1.721 31.893 30.300 -0.213 0.000 1.243 69 R HN 0.548 nan 8.270 nan 0.000 0.464 70 I N 2.615 123.252 120.570 0.113 0.000 2.465 70 I HA 0.380 4.553 4.170 0.006 0.000 0.291 70 I C -0.478 175.804 176.117 0.275 0.000 1.014 70 I CA -1.058 60.373 61.300 0.217 0.000 1.093 70 I CB 1.811 39.964 38.000 0.254 0.000 1.267 70 I HN 0.239 nan 8.210 nan 0.000 0.431 71 I N 5.401 126.134 120.570 0.272 0.000 2.378 71 I HA 0.312 4.486 4.170 0.006 0.000 0.291 71 I C -0.036 176.299 176.117 0.363 0.000 0.992 71 I CA -0.842 60.593 61.300 0.226 0.000 1.154 71 I CB 1.226 39.187 38.000 -0.065 0.000 1.315 71 I HN 0.515 nan 8.210 nan 0.000 0.448 72 C N 4.491 124.027 119.300 0.395 0.000 2.365 72 C HA 0.881 5.345 4.460 0.006 0.000 0.349 72 C C 0.916 176.142 174.990 0.394 0.000 1.191 72 C CA -0.310 58.901 59.018 0.323 0.000 2.114 72 C CB 1.228 29.123 27.740 0.259 0.000 2.367 72 C HN 0.964 nan 8.230 nan 0.000 0.530 73 G N 0.546 109.511 108.800 0.275 0.000 2.597 73 G HA2 0.462 4.425 3.960 0.006 0.000 0.317 73 G HA3 0.462 4.425 3.960 0.006 0.000 0.317 73 G C 0.141 174.849 174.900 -0.320 0.000 1.230 73 G CA -0.258 44.919 45.100 0.128 0.000 0.996 73 G HN 0.802 nan 8.290 nan 0.000 0.490 74 E N -0.419 119.130 120.200 -1.084 0.000 2.347 74 E HA 0.109 4.463 4.350 0.006 0.000 0.196 74 E C 1.622 178.078 176.600 -0.240 0.000 1.008 74 E CA 0.409 56.440 56.400 -0.616 0.000 0.852 74 E CB 0.169 29.461 29.700 -0.680 0.000 0.783 74 E HN 0.493 nan 8.360 nan 0.000 0.505 75 A N 1.579 124.354 122.820 -0.075 0.000 2.310 75 A HA 0.152 4.476 4.320 0.006 0.000 0.260 75 A C 0.610 178.185 177.584 -0.016 0.000 1.112 75 A CA -0.194 51.850 52.037 0.012 0.000 0.804 75 A CB 0.057 19.112 19.000 0.091 0.000 1.081 75 A HN 0.178 nan 8.150 nan 0.000 0.499 76 T N -0.444 114.106 114.554 -0.006 0.000 2.888 76 T HA 0.353 4.707 4.350 0.006 0.000 0.301 76 T C 0.205 174.890 174.700 -0.024 0.000 1.001 76 T CA 0.312 62.403 62.100 -0.016 0.000 1.147 76 T CB 0.780 69.642 68.868 -0.010 0.000 0.931 76 T HN 0.753 nan 8.240 nan 0.000 0.541 77 Q N -0.759 119.019 119.800 -0.036 0.000 2.362 77 Q HA -0.206 4.137 4.340 0.006 0.000 0.220 77 Q C 0.010 175.955 176.000 -0.091 0.000 0.713 77 Q CA 1.490 57.262 55.803 -0.051 0.000 1.345 77 Q CB -1.822 26.891 28.738 -0.041 0.000 1.570 77 Q HN 1.041 nan 8.270 nan 0.000 0.701 78 E N 1.587 121.734 120.200 -0.088 0.000 1.775 78 E HA 0.083 4.437 4.350 0.006 0.000 0.266 78 E C -0.772 175.663 176.600 -0.275 0.000 1.191 78 E CA 0.087 56.381 56.400 -0.176 0.000 1.048 78 E CB 0.270 29.963 29.700 -0.012 0.000 1.081 78 E HN 0.035 nan 8.360 nan 0.000 0.434 79 D N 3.385 123.567 120.400 -0.364 0.000 2.757 79 D HA 0.176 4.819 4.640 0.006 0.000 0.249 79 D C -1.003 175.117 176.300 -0.300 0.000 1.168 79 D CA -0.417 53.460 54.000 -0.206 0.000 0.870 79 D CB 1.182 41.951 40.800 -0.050 0.000 1.411 79 D HN 0.310 nan 8.370 nan 0.000 0.525 80 Y N 0.770 121.166 120.300 0.160 0.000 2.446 80 Y HA 0.353 4.906 4.550 0.005 0.000 0.338 80 Y C -0.306 175.769 175.900 0.292 0.000 1.055 80 Y CA -1.001 57.224 58.100 0.208 0.000 1.101 80 Y CB 1.462 40.009 38.460 0.144 0.000 1.221 80 Y HN 0.327 nan 8.280 nan 0.000 0.460 81 Y N 1.100 121.589 120.300 0.314 0.000 2.409 81 Y HA 0.584 5.137 4.550 0.006 0.000 0.339 81 Y C -0.469 175.497 175.900 0.111 0.000 1.033 81 Y CA -0.676 57.531 58.100 0.178 0.000 1.094 81 Y CB 1.846 40.360 38.460 0.091 0.000 1.210 81 Y HN 0.614 nan 8.280 nan 0.000 0.456 82 T N 3.559 117.660 114.554 -0.755 0.000 2.881 82 T HA 0.479 4.833 4.350 0.006 0.000 0.290 82 T C 0.318 174.350 174.700 -1.113 0.000 1.000 82 T CA -0.078 61.502 62.100 -0.867 0.000 0.978 82 T CB 0.722 68.946 68.868 -1.073 0.000 0.997 82 T HN 0.910 nan 8.240 nan 0.000 0.443 83 G N 2.196 110.579 108.800 -0.694 0.000 3.192 83 G HA2 0.195 4.159 3.960 0.006 0.000 0.239 83 G HA3 0.195 4.159 3.960 0.006 0.000 0.239 83 G C 0.327 175.066 174.900 -0.268 0.000 1.084 83 G CA -0.114 44.747 45.100 -0.399 0.000 0.784 83 G HN 0.768 nan 8.290 nan 0.000 0.540 84 D N -1.883 118.317 120.400 -0.333 0.000 2.623 84 D HA 0.078 4.722 4.640 0.006 0.000 0.252 84 D C 0.515 176.672 176.300 -0.238 0.000 1.294 84 D CA -1.073 52.792 54.000 -0.226 0.000 0.824 84 D CB -1.040 39.664 40.800 -0.160 0.000 1.070 84 D HN 0.209 nan 8.370 nan 0.000 0.487 85 H N 1.105 119.836 119.070 -0.565 0.000 2.819 85 H HA -0.264 4.297 4.556 0.007 0.000 0.323 85 H C -0.598 174.338 175.328 -0.653 0.000 1.243 85 H CA 1.023 56.609 56.048 -0.769 0.000 1.163 85 H CB -1.485 28.044 29.762 -0.388 0.000 1.493 85 H HN 0.362 nan 8.280 nan 0.000 0.434 86 Y N -3.979 116.022 120.300 -0.498 0.000 4.490 86 Y HA -0.342 4.213 4.550 0.007 0.000 0.233 86 Y C 1.552 177.249 175.900 -0.339 0.000 1.101 86 Y CA 1.177 58.926 58.100 -0.584 0.000 2.010 86 Y CB -2.137 36.280 38.460 -0.071 0.000 1.622 86 Y HN 0.465 nan 8.280 nan 0.000 0.675 87 A N -0.375 122.318 122.820 -0.211 0.000 1.903 87 A HA 0.242 4.565 4.320 0.006 0.000 0.213 87 A C 1.430 178.946 177.584 -0.113 0.000 1.185 87 A CA 1.663 53.654 52.037 -0.077 0.000 0.628 87 A CB -0.070 18.894 19.000 -0.060 0.000 0.830 87 A HN 0.725 nan 8.150 nan 0.000 0.446 88 T N -3.873 110.523 114.554 -0.265 0.000 2.906 88 T HA 0.703 5.057 4.350 0.006 0.000 0.295 88 T C -0.958 173.521 174.700 -0.368 0.000 1.061 88 T CA -0.700 61.309 62.100 -0.151 0.000 1.000 88 T CB 1.490 70.327 68.868 -0.052 0.000 1.103 88 T HN 0.090 nan 8.240 nan 0.000 0.486 89 F N 0.163 120.115 119.950 0.003 0.000 2.588 89 F HA 0.714 5.246 4.527 0.009 0.000 0.310 89 F C 0.179 176.050 175.800 0.120 0.000 1.082 89 F CA -0.751 57.268 58.000 0.031 0.000 0.929 89 F CB 2.919 41.885 39.000 -0.057 0.000 1.254 89 F HN 0.672 nan 8.300 nan 0.000 0.455 90 S N 2.031 117.981 115.700 0.417 0.000 2.536 90 S HA 0.569 5.043 4.470 0.006 0.000 0.287 90 S C -1.414 173.413 174.600 0.379 0.000 1.101 90 S CA -0.576 57.820 58.200 0.327 0.000 0.950 90 S CB 1.934 65.278 63.200 0.240 0.000 1.056 90 S HN 0.555 nan 8.310 nan 0.000 0.481 91 L N 4.340 125.735 121.223 0.287 0.000 2.319 91 L HA 0.512 4.856 4.340 0.006 0.000 0.280 91 L C -0.801 176.105 176.870 0.060 0.000 1.099 91 L CA 0.075 54.991 54.840 0.127 0.000 0.828 91 L CB 0.119 42.228 42.059 0.084 0.000 1.150 91 L HN 0.587 nan 8.230 nan 0.000 0.442 92 I N 4.562 125.137 120.570 0.008 0.000 2.416 92 I HA 0.141 4.315 4.170 0.006 0.000 0.288 92 I C -0.210 175.894 176.117 -0.020 0.000 1.051 92 I CA -0.128 61.176 61.300 0.006 0.000 1.375 92 I CB 0.758 38.767 38.000 0.014 0.000 1.407 92 I HN 0.586 nan 8.210 nan 0.000 0.516 93 D N 6.353 126.746 120.400 -0.012 0.000 2.443 93 D HA 0.138 4.782 4.640 0.006 0.000 0.221 93 D C 0.460 176.748 176.300 -0.019 0.000 1.097 93 D CA -0.249 53.743 54.000 -0.014 0.000 0.865 93 D CB 1.103 41.899 40.800 -0.006 0.000 1.034 93 D HN 0.472 nan 8.370 nan 0.000 0.511 94 Q N 1.361 121.148 119.800 -0.021 0.000 2.482 94 Q HA -0.016 4.328 4.340 0.006 0.000 0.209 94 Q C 1.278 177.267 176.000 -0.019 0.000 0.961 94 Q CA 0.668 56.458 55.803 -0.021 0.000 0.945 94 Q CB 0.294 29.019 28.738 -0.022 0.000 1.012 94 Q HN 0.536 nan 8.270 nan 0.000 0.515 95 T N -3.419 111.126 114.554 -0.016 0.000 3.086 95 T HA 0.150 4.504 4.350 0.006 0.000 0.250 95 T C 0.715 175.407 174.700 -0.013 0.000 1.074 95 T CA -0.235 61.858 62.100 -0.013 0.000 0.988 95 T CB -0.320 68.542 68.868 -0.010 0.000 0.988 95 T HN 0.342 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.591 118.600 -0.015 0.000 2.653 96 c HA 0.000 4.574 4.570 0.006 0.000 0.325 96 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 96 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568