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 1jr8_1_A DATA FIRST_RESID 7 DATA SEQUENCE DDKVKKEVGR ASWKYFHTLL ARFPDEPTPE EREKLHTFIG LYAELYPCGE DATA SEQUENCE CSYHFVKLIE KYPVQTSSRT AAAMWGcHIH NKVNEYLKKD IYDcATILED DATA SEQUENCE YDCGC 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.305 176.300 0.009 0.000 2.045 7 D CA 0.000 54.002 54.000 0.003 0.000 0.868 7 D CB 0.000 40.802 40.800 0.004 0.000 0.688 8 D N 1.143 121.552 120.400 0.015 0.000 2.178 8 D HA -0.107 4.542 4.640 0.014 0.000 0.201 8 D C 1.655 177.972 176.300 0.027 0.000 0.980 8 D CA 0.867 54.881 54.000 0.023 0.000 0.842 8 D CB 0.227 41.042 40.800 0.025 0.000 0.948 8 D HN 0.276 nan 8.370 nan 0.000 0.472 9 K N 0.066 120.480 120.400 0.022 0.000 2.097 9 K HA -0.088 4.240 4.320 0.014 0.000 0.205 9 K C 2.283 178.897 176.600 0.023 0.000 1.050 9 K CA 0.900 57.202 56.287 0.025 0.000 0.938 9 K CB 0.114 32.626 32.500 0.020 0.000 0.718 9 K HN 0.062 nan 8.250 nan 0.000 0.442 10 V N 1.801 121.723 119.914 0.013 0.000 2.255 10 V HA -0.291 3.837 4.120 0.014 0.000 0.247 10 V C 2.363 178.459 176.094 0.004 0.000 1.051 10 V CA 1.873 64.175 62.300 0.002 0.000 1.018 10 V CB -0.581 31.235 31.823 -0.010 0.000 0.641 10 V HN 0.322 nan 8.190 nan 0.000 0.445 11 K N 0.052 120.458 120.400 0.010 0.000 2.063 11 K HA -0.243 4.086 4.320 0.014 0.000 0.208 11 K C 2.284 178.913 176.600 0.048 0.000 1.048 11 K CA 1.461 57.761 56.287 0.021 0.000 0.928 11 K CB -0.060 32.461 32.500 0.035 0.000 0.713 11 K HN 0.314 nan 8.250 nan 0.000 0.442 12 K N 0.781 121.215 120.400 0.057 0.000 2.025 12 K HA -0.105 4.223 4.320 0.014 0.000 0.207 12 K C 2.002 178.652 176.600 0.083 0.000 1.049 12 K CA 1.161 57.497 56.287 0.081 0.000 0.933 12 K CB -0.238 32.307 32.500 0.075 0.000 0.714 12 K HN 0.248 nan 8.250 nan 0.000 0.438 13 E N 0.871 121.106 120.200 0.058 0.000 2.077 13 E HA -0.109 4.249 4.350 0.014 0.000 0.193 13 E C 2.233 178.861 176.600 0.047 0.000 0.989 13 E CA 0.746 57.179 56.400 0.055 0.000 0.800 13 E CB -0.342 29.379 29.700 0.034 0.000 0.746 13 E HN 0.000 nan 8.360 nan 0.000 0.452 14 V N 0.847 120.771 119.914 0.017 0.000 2.358 14 V HA -0.172 3.957 4.120 0.014 0.000 0.246 14 V C 2.390 178.491 176.094 0.012 0.000 1.047 14 V CA 1.929 64.216 62.300 -0.021 0.000 1.035 14 V CB -1.002 30.767 31.823 -0.090 0.000 0.658 14 V HN 0.325 nan 8.190 nan 0.000 0.452 15 G N -0.206 108.627 108.800 0.055 0.000 2.421 15 G HA2 -0.234 3.735 3.960 0.014 0.000 0.216 15 G HA3 -0.234 3.735 3.960 0.014 0.000 0.216 15 G C 1.743 176.705 174.900 0.104 0.000 1.171 15 G CA 0.674 45.795 45.100 0.035 0.000 0.775 15 G HN 0.420 nan 8.290 nan 0.000 0.543 16 R N 0.505 121.125 120.500 0.201 0.000 2.081 16 R HA -0.013 4.336 4.340 0.014 0.000 0.235 16 R C 3.034 179.485 176.300 0.251 0.000 1.131 16 R CA 1.217 57.485 56.100 0.279 0.000 0.960 16 R CB -0.426 29.998 30.300 0.206 0.000 0.856 16 R HN 0.356 nan 8.270 nan 0.000 0.436 17 A N 0.680 123.597 122.820 0.161 0.000 1.902 17 A HA -0.149 4.180 4.320 0.014 0.000 0.217 17 A C 2.241 179.937 177.584 0.187 0.000 1.181 17 A CA 1.754 53.884 52.037 0.155 0.000 0.623 17 A CB -0.421 18.628 19.000 0.083 0.000 0.818 17 A HN 0.239 nan 8.150 nan 0.000 0.443 18 S N -1.204 114.561 115.700 0.108 0.000 2.368 18 S HA -0.206 4.272 4.470 0.014 0.000 0.225 18 S C 1.618 176.304 174.600 0.143 0.000 1.030 18 S CA 1.388 59.657 58.200 0.114 0.000 0.999 18 S CB -0.535 62.648 63.200 -0.027 0.000 0.844 18 S HN 0.789 nan 8.310 nan 0.000 0.459 19 W N 1.791 123.132 121.300 0.067 0.000 2.388 19 W HA -0.078 4.596 4.660 0.023 0.000 0.294 19 W C 2.514 179.131 176.519 0.163 0.000 1.212 19 W CA 0.741 58.072 57.345 -0.023 0.000 1.271 19 W CB -0.168 29.275 29.460 -0.028 0.000 1.126 19 W HN 0.168 nan 8.180 nan 0.000 0.535 20 K N 0.405 121.095 120.400 0.483 0.000 2.032 20 K HA -0.289 4.040 4.320 0.014 0.000 0.209 20 K C 1.935 178.746 176.600 0.353 0.000 1.048 20 K CA 1.951 58.514 56.287 0.460 0.000 0.927 20 K CB -1.240 31.494 32.500 0.389 0.000 0.712 20 K HN 0.284 nan 8.250 nan 0.000 0.441 21 Y N 0.077 120.508 120.300 0.217 0.000 2.114 21 Y HA -0.185 4.371 4.550 0.010 0.000 0.284 21 Y C 1.920 177.902 175.900 0.137 0.000 1.143 21 Y CA 2.010 60.212 58.100 0.170 0.000 1.135 21 Y CB -0.888 37.676 38.460 0.173 0.000 0.980 21 Y HN 0.153 nan 8.280 nan 0.000 0.499 22 F N 0.799 120.573 119.950 -0.293 0.000 2.043 22 F HA -0.318 4.226 4.527 0.029 0.000 0.297 22 F C 2.567 178.083 175.800 -0.474 0.000 1.121 22 F CA 2.554 60.244 58.000 -0.517 0.000 1.199 22 F CB -0.799 37.950 39.000 -0.417 0.000 0.968 22 F HN 0.176 nan 8.300 nan 0.000 0.478 23 H N -0.844 118.106 119.070 -0.200 0.000 2.457 23 H HA -0.064 4.500 4.556 0.013 0.000 0.294 23 H C 2.208 177.277 175.328 -0.432 0.000 1.064 23 H CA 1.759 57.463 56.048 -0.573 0.000 1.330 23 H CB -0.856 28.088 29.762 -1.363 0.000 1.395 23 H HN 0.315 nan 8.280 nan 0.000 0.541 24 T N 1.532 116.007 114.554 -0.131 0.000 2.857 24 T HA -0.054 4.305 4.350 0.014 0.000 0.266 24 T C 2.276 176.924 174.700 -0.087 0.000 1.048 24 T CA 0.495 62.613 62.100 0.029 0.000 1.139 24 T CB -0.283 68.669 68.868 0.140 0.000 0.874 24 T HN 0.201 nan 8.240 nan 0.000 0.455 25 L N 0.778 121.841 121.223 -0.267 0.000 2.012 25 L HA -0.054 4.295 4.340 0.014 0.000 0.210 25 L C 2.186 178.914 176.870 -0.237 0.000 1.073 25 L CA 1.473 56.122 54.840 -0.318 0.000 0.748 25 L CB -0.330 41.366 42.059 -0.606 0.000 0.891 25 L HN 0.240 nan 8.230 nan 0.000 0.431 26 L N -0.239 120.795 121.223 -0.316 0.000 2.083 26 L HA -0.154 4.195 4.340 0.014 0.000 0.209 26 L C 2.723 179.569 176.870 -0.041 0.000 1.083 26 L CA 1.030 55.732 54.840 -0.229 0.000 0.752 26 L CB -0.796 41.078 42.059 -0.308 0.000 0.899 26 L HN 0.348 nan 8.230 nan 0.000 0.433 27 A N -0.861 121.949 122.820 -0.017 0.000 2.119 27 A HA -0.077 4.251 4.320 0.014 0.000 0.217 27 A C 2.228 179.854 177.584 0.070 0.000 1.153 27 A CA 0.878 52.951 52.037 0.060 0.000 0.692 27 A CB -0.234 18.831 19.000 0.109 0.000 0.799 27 A HN 0.206 nan 8.150 nan 0.000 0.458 28 R N -1.771 118.762 120.500 0.055 0.000 2.334 28 R HA 0.209 4.557 4.340 0.014 0.000 0.216 28 R C -0.282 176.065 176.300 0.079 0.000 0.905 28 R CA -0.387 55.744 56.100 0.052 0.000 1.064 28 R CB -0.373 29.944 30.300 0.028 0.000 1.046 28 R HN 0.491 nan 8.270 nan 0.000 0.508 29 F N 2.480 122.388 119.950 -0.069 0.000 2.539 29 F HA 0.166 4.702 4.527 0.016 0.000 0.340 29 F C -1.811 173.964 175.800 -0.042 0.000 1.185 29 F CA -2.223 55.735 58.000 -0.070 0.000 1.333 29 F CB 0.325 39.277 39.000 -0.081 0.000 1.152 29 F HN -0.097 nan 8.300 nan 0.000 0.602 30 P HA 0.025 nan 4.420 nan 0.000 0.269 30 P C -0.052 177.122 177.300 -0.210 0.000 1.215 30 P CA 0.128 62.998 63.100 -0.383 0.000 0.780 30 P CB 0.588 31.989 31.700 -0.498 0.000 0.898 31 D N 0.970 121.307 120.400 -0.105 0.000 2.149 31 D HA -0.083 4.566 4.640 0.014 0.000 0.201 31 D C 0.034 176.306 176.300 -0.047 0.000 0.972 31 D CA 1.426 55.404 54.000 -0.037 0.000 0.835 31 D CB 0.299 41.086 40.800 -0.022 0.000 0.966 31 D HN 0.553 nan 8.370 nan 0.000 0.476 32 E N 1.448 121.595 120.200 -0.090 0.000 3.037 32 E HA 0.203 4.562 4.350 0.014 0.000 0.220 32 E C -2.346 174.176 176.600 -0.130 0.000 1.142 32 E CA -1.406 54.948 56.400 -0.077 0.000 0.888 32 E CB 1.868 31.536 29.700 -0.053 0.000 1.329 32 E HN 0.155 nan 8.360 nan 0.000 0.409 33 P HA -0.012 nan 4.420 nan 0.000 0.272 33 P C 0.181 177.419 177.300 -0.103 0.000 1.223 33 P CA -0.151 62.804 63.100 -0.242 0.000 0.784 33 P CB 0.995 32.506 31.700 -0.315 0.000 0.923 34 T N -0.935 113.563 114.554 -0.094 0.000 2.816 34 T HA 0.252 4.611 4.350 0.014 0.000 0.282 34 T C -1.817 172.877 174.700 -0.009 0.000 0.993 34 T CA -1.625 60.449 62.100 -0.043 0.000 0.994 34 T CB 0.044 68.887 68.868 -0.041 0.000 1.025 34 T HN 0.142 nan 8.240 nan 0.000 0.529 35 P HA -0.050 nan 4.420 nan 0.000 0.216 35 P C 1.421 178.737 177.300 0.027 0.000 1.150 35 P CA 1.074 64.182 63.100 0.012 0.000 0.837 35 P CB 0.067 31.768 31.700 0.002 0.000 0.786 36 E N -0.333 119.880 120.200 0.021 0.000 2.106 36 E HA -0.183 4.176 4.350 0.014 0.000 0.192 36 E C 1.903 178.539 176.600 0.060 0.000 0.984 36 E CA 0.930 57.350 56.400 0.034 0.000 0.806 36 E CB -0.296 29.416 29.700 0.021 0.000 0.750 36 E HN 0.451 nan 8.360 nan 0.000 0.458 37 E N 0.577 120.808 120.200 0.051 0.000 2.106 37 E HA -0.130 4.229 4.350 0.014 0.000 0.192 37 E C 2.128 178.890 176.600 0.269 0.000 0.984 37 E CA 0.554 57.014 56.400 0.099 0.000 0.806 37 E CB 0.013 29.679 29.700 -0.057 0.000 0.750 37 E HN 0.151 nan 8.360 nan 0.000 0.458 38 R N 0.684 121.319 120.500 0.225 0.000 2.081 38 R HA -0.146 4.203 4.340 0.014 0.000 0.235 38 R C 2.278 178.664 176.300 0.143 0.000 1.131 38 R CA 1.226 57.472 56.100 0.243 0.000 0.960 38 R CB -0.136 30.244 30.300 0.133 0.000 0.856 38 R HN 0.024 nan 8.270 nan 0.000 0.436 39 E N 1.319 121.583 120.200 0.107 0.000 2.106 39 E HA -0.136 4.223 4.350 0.014 0.000 0.192 39 E C 1.504 178.192 176.600 0.147 0.000 0.984 39 E CA 1.476 57.939 56.400 0.105 0.000 0.806 39 E CB 0.107 29.847 29.700 0.068 0.000 0.750 39 E HN 0.156 nan 8.360 nan 0.000 0.458 40 K N -0.287 120.197 120.400 0.138 0.000 2.057 40 K HA -0.144 4.184 4.320 0.014 0.000 0.207 40 K C 2.077 178.765 176.600 0.148 0.000 1.049 40 K CA 1.269 57.640 56.287 0.141 0.000 0.931 40 K CB -0.283 32.292 32.500 0.126 0.000 0.714 40 K HN 0.139 nan 8.250 nan 0.000 0.440 41 L N 1.056 122.342 121.223 0.105 0.000 2.056 41 L HA -0.188 4.161 4.340 0.014 0.000 0.207 41 L C 2.392 179.268 176.870 0.011 0.000 1.078 41 L CA 1.824 56.642 54.840 -0.037 0.000 0.749 41 L CB -0.705 41.091 42.059 -0.438 0.000 0.901 41 L HN 0.315 nan 8.230 nan 0.000 0.433 42 H N -1.139 117.892 119.070 -0.065 0.000 2.321 42 H HA -0.148 4.418 4.556 0.017 0.000 0.300 42 H C 1.699 177.027 175.328 0.001 0.000 1.087 42 H CA 2.050 58.053 56.048 -0.077 0.000 1.319 42 H CB 0.093 29.813 29.762 -0.070 0.000 1.379 42 H HN 0.361 nan 8.280 nan 0.000 0.501 43 T N 1.008 115.581 114.554 0.031 0.000 2.777 43 T HA -0.143 4.216 4.350 0.014 0.000 0.266 43 T C 1.743 176.462 174.700 0.031 0.000 1.040 43 T CA 1.231 63.335 62.100 0.006 0.000 1.141 43 T CB -0.634 68.300 68.868 0.111 0.000 0.868 43 T HN 0.300 nan 8.240 nan 0.000 0.444 44 F N 2.056 121.995 119.950 -0.019 0.000 2.095 44 F HA -0.108 4.428 4.527 0.015 0.000 0.298 44 F C 1.918 177.763 175.800 0.075 0.000 1.104 44 F CA 1.021 59.041 58.000 0.035 0.000 1.232 44 F CB -0.373 38.641 39.000 0.023 0.000 0.987 44 F HN 0.007 nan 8.300 nan 0.000 0.475 45 I N 0.932 121.492 120.570 -0.017 0.000 2.264 45 I HA -0.218 3.960 4.170 0.014 0.000 0.248 45 I C 2.798 178.916 176.117 0.002 0.000 1.111 45 I CA 1.531 62.827 61.300 -0.006 0.000 1.382 45 I CB -2.287 35.714 38.000 0.002 0.000 1.060 45 I HN 0.334 nan 8.210 nan 0.000 0.418 46 G N 0.868 109.600 108.800 -0.113 0.000 2.418 46 G HA2 -0.187 3.782 3.960 0.014 0.000 0.217 46 G HA3 -0.187 3.782 3.960 0.014 0.000 0.217 46 G C 1.828 176.705 174.900 -0.038 0.000 1.158 46 G CA 0.390 45.438 45.100 -0.086 0.000 0.771 46 G HN 0.334 nan 8.290 nan 0.000 0.545 47 L N -1.082 120.094 121.223 -0.078 0.000 2.109 47 L HA 0.007 4.356 4.340 0.014 0.000 0.207 47 L C 2.551 179.363 176.870 -0.097 0.000 1.086 47 L CA 0.920 55.714 54.840 -0.076 0.000 0.760 47 L CB -0.469 41.549 42.059 -0.069 0.000 0.910 47 L HN 0.300 nan 8.230 nan 0.000 0.437 48 Y N 0.976 121.073 120.300 -0.338 0.000 2.128 48 Y HA -0.324 4.240 4.550 0.023 0.000 0.284 48 Y C 2.491 178.363 175.900 -0.048 0.000 1.154 48 Y CA 1.519 59.446 58.100 -0.289 0.000 1.149 48 Y CB -0.224 37.986 38.460 -0.416 0.000 0.976 48 Y HN 0.102 nan 8.280 nan 0.000 0.505 49 A N 0.333 123.256 122.820 0.173 0.000 1.877 49 A HA -0.198 4.131 4.320 0.014 0.000 0.216 49 A C 2.083 179.702 177.584 0.059 0.000 1.186 49 A CA 1.904 54.077 52.037 0.226 0.000 0.620 49 A CB -0.763 18.441 19.000 0.340 0.000 0.822 49 A HN 0.641 nan 8.150 nan 0.000 0.443 50 E N -0.448 119.767 120.200 0.024 0.000 2.153 50 E HA -0.086 4.273 4.350 0.014 0.000 0.194 50 E C 1.361 177.940 176.600 -0.035 0.000 0.988 50 E CA 0.923 57.325 56.400 0.004 0.000 0.811 50 E CB -0.183 29.516 29.700 -0.002 0.000 0.746 50 E HN 0.605 nan 8.360 nan 0.000 0.466 51 L N 0.255 121.427 121.223 -0.085 0.000 2.607 51 L HA 0.099 4.448 4.340 0.014 0.000 0.228 51 L C 0.395 177.144 176.870 -0.202 0.000 1.123 51 L CA -0.522 54.243 54.840 -0.126 0.000 0.890 51 L CB 0.040 42.025 42.059 -0.123 0.000 1.103 51 L HN 0.104 nan 8.230 nan 0.000 0.468 52 Y N 4.227 124.323 120.300 -0.340 0.000 2.721 52 Y HA 0.005 4.530 4.550 -0.042 0.000 0.329 52 Y C -1.333 174.401 175.900 -0.277 0.000 1.211 52 Y CA -2.204 55.640 58.100 -0.427 0.000 1.512 52 Y CB 0.461 38.607 38.460 -0.523 0.000 1.249 52 Y HN -0.014 nan 8.280 nan 0.000 0.549 53 P HA 0.050 nan 4.420 nan 0.000 0.246 53 P C -0.816 176.242 177.300 -0.403 0.000 1.675 53 P CA 0.293 63.053 63.100 -0.567 0.000 0.908 53 P CB -0.640 30.731 31.700 -0.548 0.000 1.890 54 C N -0.797 118.386 119.300 -0.195 0.000 3.018 54 C HA 0.506 4.975 4.460 0.014 0.000 0.413 54 C C 1.937 176.935 174.990 0.013 0.000 1.015 54 C CA 0.090 59.087 59.018 -0.035 0.000 1.233 54 C CB 0.446 28.237 27.740 0.085 0.000 1.630 54 C HN 0.399 nan 8.230 nan 0.000 0.532 55 G N 3.614 112.402 108.800 -0.021 0.000 2.514 55 G HA2 -0.270 3.698 3.960 0.014 0.000 0.217 55 G HA3 -0.270 3.698 3.960 0.014 0.000 0.217 55 G C 1.224 176.110 174.900 -0.024 0.000 1.198 55 G CA 1.630 46.717 45.100 -0.021 0.000 0.780 55 G HN 1.063 nan 8.290 nan 0.000 0.565 56 E N -0.271 119.897 120.200 -0.055 0.000 2.110 56 E HA -0.155 4.204 4.350 0.014 0.000 0.193 56 E C 2.480 178.927 176.600 -0.256 0.000 0.988 56 E CA 1.457 57.751 56.400 -0.176 0.000 0.804 56 E CB -0.794 28.832 29.700 -0.124 0.000 0.745 56 E HN 0.422 nan 8.360 nan 0.000 0.458 57 C N 0.879 120.150 119.300 -0.049 0.000 2.429 57 C HA -0.088 4.381 4.460 0.014 0.000 0.277 57 C C 3.100 178.086 174.990 -0.006 0.000 1.262 57 C CA 0.927 59.944 59.018 -0.003 0.000 1.733 57 C CB -1.091 26.662 27.740 0.022 0.000 2.010 57 C HN 0.607 nan 8.230 nan 0.000 0.483 58 S N -0.223 115.507 115.700 0.050 0.000 2.356 58 S HA -0.226 4.253 4.470 0.014 0.000 0.223 58 S C 1.876 176.536 174.600 0.099 0.000 1.032 58 S CA 1.752 59.998 58.200 0.075 0.000 1.005 58 S CB -0.601 62.641 63.200 0.070 0.000 0.867 58 S HN 0.657 nan 8.310 nan 0.000 0.449 59 Y N 1.697 121.968 120.300 -0.049 0.000 2.128 59 Y HA -0.165 4.390 4.550 0.008 0.000 0.284 59 Y C 2.092 178.016 175.900 0.040 0.000 1.154 59 Y CA 2.277 60.353 58.100 -0.039 0.000 1.149 59 Y CB -1.159 37.236 38.460 -0.107 0.000 0.976 59 Y HN 0.548 nan 8.280 nan 0.000 0.505 60 H N -2.328 116.617 119.070 -0.207 0.000 2.352 60 H HA -0.189 4.374 4.556 0.011 0.000 0.299 60 H C 1.968 177.181 175.328 -0.193 0.000 1.097 60 H CA 1.263 57.118 56.048 -0.321 0.000 1.311 60 H CB -0.357 29.275 29.762 -0.216 0.000 1.377 60 H HN 0.368 nan 8.280 nan 0.000 0.504 61 F N 0.604 120.496 119.950 -0.095 0.000 2.259 61 F HA -0.146 4.403 4.527 0.036 0.000 0.298 61 F C 2.200 177.966 175.800 -0.058 0.000 1.088 61 F CA 0.536 58.479 58.000 -0.094 0.000 1.358 61 F CB -0.305 38.596 39.000 -0.165 0.000 1.040 61 F HN -0.120 nan 8.300 nan 0.000 0.505 62 V N 0.315 120.225 119.914 -0.006 0.000 2.332 62 V HA -0.304 3.825 4.120 0.014 0.000 0.248 62 V C 2.506 178.519 176.094 -0.134 0.000 1.055 62 V CA 1.769 64.038 62.300 -0.051 0.000 1.038 62 V CB -0.529 31.296 31.823 0.005 0.000 0.651 62 V HN 0.166 nan 8.190 nan 0.000 0.450 63 K N -0.287 119.981 120.400 -0.219 0.000 2.097 63 K HA -0.018 4.311 4.320 0.014 0.000 0.205 63 K C 2.070 178.572 176.600 -0.164 0.000 1.050 63 K CA 1.144 57.302 56.287 -0.215 0.000 0.938 63 K CB -0.568 31.731 32.500 -0.336 0.000 0.718 63 K HN 0.383 nan 8.250 nan 0.000 0.442 64 L N 1.084 122.197 121.223 -0.185 0.000 2.046 64 L HA -0.122 4.227 4.340 0.014 0.000 0.208 64 L C 2.331 179.168 176.870 -0.056 0.000 1.077 64 L CA 1.051 55.826 54.840 -0.108 0.000 0.747 64 L CB -0.483 41.456 42.059 -0.201 0.000 0.896 64 L HN 0.158 nan 8.230 nan 0.000 0.432 65 I N -3.408 117.045 120.570 -0.195 0.000 2.830 65 I HA -0.133 4.046 4.170 0.014 0.000 0.263 65 I C 1.840 177.972 176.117 0.025 0.000 1.230 65 I CA 1.058 62.354 61.300 -0.006 0.000 1.480 65 I CB -0.345 37.633 38.000 -0.038 0.000 1.095 65 I HN 0.242 nan 8.210 nan 0.000 0.455 66 E N 1.756 121.931 120.200 -0.041 0.000 2.170 66 E HA -0.146 4.213 4.350 0.014 0.000 0.191 66 E C 1.993 178.548 176.600 -0.075 0.000 0.981 66 E CA 0.707 57.082 56.400 -0.041 0.000 0.830 66 E CB 0.048 29.716 29.700 -0.053 0.000 0.775 66 E HN 0.525 nan 8.360 nan 0.000 0.470 67 K N 0.380 120.696 120.400 -0.140 0.000 2.076 67 K HA -0.053 4.276 4.320 0.014 0.000 0.204 67 K C -0.041 176.286 176.600 -0.456 0.000 1.051 67 K CA 0.827 56.907 56.287 -0.345 0.000 0.949 67 K CB 0.256 32.461 32.500 -0.492 0.000 0.726 67 K HN 0.035 nan 8.250 nan 0.000 0.443 68 Y N 1.830 122.171 120.300 0.069 0.000 2.919 68 Y HA 0.342 4.900 4.550 0.014 0.000 0.341 68 Y C -2.427 173.667 175.900 0.325 0.000 1.045 68 Y CA -3.016 55.195 58.100 0.186 0.000 1.218 68 Y CB 0.880 39.449 38.460 0.182 0.000 1.137 68 Y HN 0.087 nan 8.280 nan 0.000 0.577 69 P HA -0.095 nan 4.420 nan 0.000 0.266 69 P C 0.118 177.329 177.300 -0.149 0.000 1.195 69 P CA -0.016 63.138 63.100 0.089 0.000 0.768 69 P CB 0.998 32.719 31.700 0.036 0.000 0.838 70 V N 3.930 123.488 119.914 -0.594 0.000 2.673 70 V HA -0.028 4.101 4.120 0.014 0.000 0.303 70 V C 0.012 175.642 176.094 -0.773 0.000 1.046 70 V CA 0.286 61.633 62.300 -1.587 0.000 1.126 70 V CB 0.088 31.043 31.823 -1.447 0.000 0.934 70 V HN 0.359 nan 8.190 nan 0.000 0.487 71 Q N 4.579 123.973 119.800 -0.677 0.000 2.296 71 Q HA 0.311 4.660 4.340 0.014 0.000 0.257 71 Q C 0.686 176.560 176.000 -0.210 0.000 0.942 71 Q CA 0.346 56.020 55.803 -0.216 0.000 0.939 71 Q CB 1.363 30.110 28.738 0.015 0.000 1.198 71 Q HN 0.997 nan 8.270 nan 0.000 0.429 72 T N -2.933 111.543 114.554 -0.130 0.000 3.084 72 T HA 0.020 4.378 4.350 0.014 0.000 0.270 72 T C 1.304 176.075 174.700 0.118 0.000 1.008 72 T CA 0.343 62.398 62.100 -0.075 0.000 0.900 72 T CB 0.140 68.959 68.868 -0.081 0.000 1.084 72 T HN 0.397 nan 8.240 nan 0.000 0.538 73 S N 1.716 117.463 115.700 0.079 0.000 2.442 73 S HA 0.108 4.587 4.470 0.014 0.000 0.236 73 S C 0.972 175.648 174.600 0.125 0.000 1.007 73 S CA 0.389 58.645 58.200 0.093 0.000 0.965 73 S CB -0.542 62.690 63.200 0.055 0.000 0.773 73 S HN 1.018 nan 8.310 nan 0.000 0.504 74 S N 0.171 115.975 115.700 0.173 0.000 2.595 74 S HA 0.455 4.933 4.470 0.014 0.000 0.270 74 S C 0.357 175.110 174.600 0.255 0.000 1.145 74 S CA -0.696 57.608 58.200 0.173 0.000 0.825 74 S CB 1.241 64.497 63.200 0.093 0.000 1.107 74 S HN 0.401 nan 8.310 nan 0.000 0.461 75 R N 0.084 120.732 120.500 0.245 0.000 2.120 75 R HA -0.019 4.330 4.340 0.014 0.000 0.234 75 R C 1.331 177.714 176.300 0.138 0.000 1.123 75 R CA 1.923 58.171 56.100 0.245 0.000 0.975 75 R CB -1.517 28.890 30.300 0.178 0.000 0.866 75 R HN 0.602 nan 8.270 nan 0.000 0.446 76 T N 1.279 115.899 114.554 0.109 0.000 2.708 76 T HA -0.056 4.302 4.350 0.014 0.000 0.266 76 T C 2.095 176.853 174.700 0.097 0.000 1.037 76 T CA 1.609 63.761 62.100 0.087 0.000 1.146 76 T CB -0.271 68.639 68.868 0.070 0.000 0.865 76 T HN 0.511 nan 8.240 nan 0.000 0.435 77 A N 1.317 124.201 122.820 0.107 0.000 1.930 77 A HA 0.203 4.531 4.320 0.014 0.000 0.217 77 A C 2.611 180.281 177.584 0.144 0.000 1.175 77 A CA 1.763 53.873 52.037 0.121 0.000 0.627 77 A CB -1.019 18.042 19.000 0.101 0.000 0.815 77 A HN 0.500 nan 8.150 nan 0.000 0.443 78 A N -0.125 122.753 122.820 0.096 0.000 1.898 78 A HA 0.200 4.528 4.320 0.014 0.000 0.216 78 A C 2.504 180.180 177.584 0.155 0.000 1.181 78 A CA 1.986 54.059 52.037 0.059 0.000 0.620 78 A CB -0.995 17.921 19.000 -0.140 0.000 0.819 78 A HN 1.009 nan 8.150 nan 0.000 0.442 79 A N -0.978 121.896 122.820 0.090 0.000 1.898 79 A HA -0.092 4.237 4.320 0.014 0.000 0.216 79 A C 2.178 179.795 177.584 0.055 0.000 1.181 79 A CA 1.912 53.988 52.037 0.065 0.000 0.620 79 A CB -0.470 18.566 19.000 0.061 0.000 0.819 79 A HN 0.410 nan 8.150 nan 0.000 0.442 80 M N -2.003 117.626 119.600 0.049 0.000 2.117 80 M HA -0.148 4.341 4.480 0.014 0.000 0.262 80 M C 2.029 178.260 176.300 -0.114 0.000 1.065 80 M CA 1.114 56.361 55.300 -0.089 0.000 1.114 80 M CB -1.443 31.168 32.600 0.018 0.000 1.361 80 M HN 0.816 nan 8.290 nan 0.000 0.408 81 W N 1.225 122.528 121.300 0.005 0.000 2.338 81 W HA -0.128 4.542 4.660 0.016 0.000 0.304 81 W C 2.166 178.763 176.519 0.130 0.000 1.212 81 W CA 2.177 59.592 57.345 0.116 0.000 1.264 81 W CB -0.874 28.643 29.460 0.095 0.000 1.142 81 W HN 0.265 nan 8.180 nan 0.000 0.512 82 G N -0.225 108.596 108.800 0.035 0.000 2.418 82 G HA2 -0.380 3.588 3.960 0.014 0.000 0.217 82 G HA3 -0.380 3.588 3.960 0.014 0.000 0.217 82 G C 1.537 176.508 174.900 0.118 0.000 1.158 82 G CA 1.282 46.359 45.100 -0.039 0.000 0.771 82 G HN 0.475 nan 8.290 nan 0.000 0.545 83 c N 0.030 118.617 118.600 -0.022 0.000 2.446 83 c HA -0.002 4.577 4.570 0.014 0.000 0.277 83 c C 2.675 176.667 174.090 -0.163 0.000 1.275 83 c CA 1.233 57.483 56.329 -0.132 0.000 1.727 83 c CB -1.131 41.246 42.510 -0.221 0.000 2.010 83 c HN 0.566 nan 8.230 nan 0.000 0.486 84 H N -0.003 118.988 119.070 -0.132 0.000 2.353 84 H HA -0.056 4.509 4.556 0.014 0.000 0.300 84 H C 2.244 177.382 175.328 -0.316 0.000 1.090 84 H CA 1.971 57.894 56.048 -0.209 0.000 1.327 84 H CB -0.728 28.916 29.762 -0.197 0.000 1.383 84 H HN 0.534 nan 8.280 nan 0.000 0.508 85 I N 0.219 120.600 120.570 -0.315 0.000 2.439 85 I HA -0.248 3.931 4.170 0.014 0.000 0.251 85 I C 2.593 178.667 176.117 -0.071 0.000 1.139 85 I CA 0.983 62.091 61.300 -0.320 0.000 1.438 85 I CB -0.151 37.502 38.000 -0.578 0.000 1.085 85 I HN 0.271 nan 8.210 nan 0.000 0.427 86 H N 0.291 119.213 119.070 -0.246 0.000 2.389 86 H HA -0.153 4.415 4.556 0.021 0.000 0.299 86 H C 1.855 176.957 175.328 -0.377 0.000 1.081 86 H CA 1.249 56.953 56.048 -0.574 0.000 1.345 86 H CB 0.267 29.510 29.762 -0.865 0.000 1.393 86 H HN 0.302 nan 8.280 nan 0.000 0.520 87 N N 0.443 119.062 118.700 -0.136 0.000 2.309 87 N HA -0.108 4.641 4.740 0.014 0.000 0.182 87 N C 1.592 177.065 175.510 -0.061 0.000 1.018 87 N CA 0.613 53.591 53.050 -0.120 0.000 0.876 87 N CB 0.026 38.465 38.487 -0.079 0.000 0.972 87 N HN 0.325 nan 8.380 nan 0.000 0.434 88 K N 0.567 120.921 120.400 -0.076 0.000 2.097 88 K HA 0.037 4.366 4.320 0.014 0.000 0.205 88 K C 1.974 178.609 176.600 0.058 0.000 1.050 88 K CA 0.400 56.654 56.287 -0.054 0.000 0.938 88 K CB -0.501 31.909 32.500 -0.150 0.000 0.718 88 K HN 0.034 nan 8.250 nan 0.000 0.442 89 V N 2.394 122.373 119.914 0.108 0.000 2.358 89 V HA -0.213 3.916 4.120 0.014 0.000 0.246 89 V C 1.927 178.132 176.094 0.186 0.000 1.047 89 V CA 1.486 63.909 62.300 0.205 0.000 1.035 89 V CB -0.515 31.491 31.823 0.305 0.000 0.658 89 V HN 0.276 nan 8.190 nan 0.000 0.452 90 N N 0.283 119.043 118.700 0.100 0.000 2.069 90 N HA -0.215 4.533 4.740 0.014 0.000 0.191 90 N C 1.909 177.448 175.510 0.049 0.000 1.031 90 N CA 1.764 54.843 53.050 0.049 0.000 0.852 90 N CB -0.339 38.120 38.487 -0.046 0.000 1.018 90 N HN 0.664 nan 8.380 nan 0.000 0.423 91 E N -0.215 120.013 120.200 0.047 0.000 2.058 91 E HA -0.241 4.117 4.350 0.014 0.000 0.194 91 E C 1.870 178.515 176.600 0.075 0.000 0.997 91 E CA 0.946 57.372 56.400 0.044 0.000 0.801 91 E CB -0.194 29.528 29.700 0.037 0.000 0.746 91 E HN 0.410 nan 8.360 nan 0.000 0.450 92 Y N 0.903 121.200 120.300 -0.006 0.000 2.224 92 Y HA -0.106 4.445 4.550 0.003 0.000 0.289 92 Y C 1.669 177.571 175.900 0.004 0.000 1.146 92 Y CA 1.419 59.510 58.100 -0.014 0.000 1.182 92 Y CB 0.010 38.449 38.460 -0.035 0.000 0.983 92 Y HN 0.038 nan 8.280 nan 0.000 0.524 93 L N 0.554 121.760 121.223 -0.027 0.000 2.612 93 L HA 0.049 4.398 4.340 0.014 0.000 0.230 93 L C 0.597 177.425 176.870 -0.069 0.000 1.140 93 L CA 0.405 55.194 54.840 -0.086 0.000 0.896 93 L CB -0.414 41.680 42.059 0.058 0.000 1.065 93 L HN 0.102 nan 8.230 nan 0.000 0.447 94 K N -0.083 120.279 120.400 -0.063 0.000 3.129 94 K HA -0.187 4.141 4.320 0.014 0.000 0.273 94 K C -0.140 176.449 176.600 -0.019 0.000 1.123 94 K CA 0.808 57.070 56.287 -0.043 0.000 0.800 94 K CB -1.390 31.075 32.500 -0.059 0.000 1.238 94 K HN 0.375 nan 8.250 nan 0.000 0.492 95 K N 0.814 121.211 120.400 -0.005 0.000 2.106 95 K HA 0.229 4.558 4.320 0.014 0.000 0.246 95 K C 0.043 176.637 176.600 -0.010 0.000 0.987 95 K CA -1.033 55.254 56.287 -0.001 0.000 0.904 95 K CB 0.737 33.243 32.500 0.011 0.000 1.071 95 K HN -0.027 nan 8.250 nan 0.000 0.453 96 D N 1.015 121.409 120.400 -0.011 0.000 2.400 96 D HA 0.055 4.704 4.640 0.014 0.000 0.238 96 D C -0.015 176.270 176.300 -0.024 0.000 1.157 96 D CA 0.112 54.103 54.000 -0.015 0.000 0.889 96 D CB 0.520 41.314 40.800 -0.010 0.000 1.199 96 D HN 0.170 nan 8.370 nan 0.000 0.436 97 I N 2.143 122.700 120.570 -0.021 0.000 2.342 97 I HA 0.063 4.242 4.170 0.014 0.000 0.291 97 I C 0.087 176.206 176.117 0.003 0.000 1.010 97 I CA -0.574 60.713 61.300 -0.020 0.000 1.308 97 I CB -0.085 37.903 38.000 -0.019 0.000 1.400 97 I HN 0.290 nan 8.210 nan 0.000 0.488 98 Y N 5.454 125.654 120.300 -0.167 0.000 2.319 98 Y HA 0.107 4.669 4.550 0.021 0.000 0.328 98 Y C 0.707 176.528 175.900 -0.130 0.000 1.133 98 Y CA -0.077 57.919 58.100 -0.174 0.000 1.265 98 Y CB 0.579 38.873 38.460 -0.277 0.000 1.218 98 Y HN 0.518 nan 8.280 nan 0.000 0.508 99 D N 4.340 124.522 120.400 -0.364 0.000 2.383 99 D HA 0.039 4.688 4.640 0.014 0.000 0.252 99 D C -0.110 176.065 176.300 -0.208 0.000 1.166 99 D CA 0.059 53.908 54.000 -0.251 0.000 0.879 99 D CB 0.896 41.527 40.800 -0.282 0.000 1.164 99 D HN 0.784 nan 8.370 nan 0.000 0.462 100 c N 3.629 122.201 118.600 -0.046 0.000 2.697 100 c HA 0.238 4.817 4.570 0.014 0.000 0.267 100 c C 2.307 176.384 174.090 -0.021 0.000 1.278 100 c CA 0.100 56.425 56.329 -0.007 0.000 1.708 100 c CB -1.302 41.163 42.510 -0.075 0.000 1.860 100 c HN 0.744 nan 8.230 nan 0.000 0.589 101 A N 1.549 124.343 122.820 -0.043 0.000 1.948 101 A HA -0.182 4.146 4.320 0.014 0.000 0.220 101 A C 1.978 179.551 177.584 -0.018 0.000 1.177 101 A CA 2.429 54.449 52.037 -0.028 0.000 0.636 101 A CB -0.669 18.305 19.000 -0.044 0.000 0.815 101 A HN 0.624 nan 8.150 nan 0.000 0.449 102 T N -3.751 110.787 114.554 -0.026 0.000 3.293 102 T HA 0.347 4.706 4.350 0.014 0.000 0.276 102 T C 0.971 175.697 174.700 0.043 0.000 1.003 102 T CA 0.137 62.234 62.100 -0.005 0.000 0.916 102 T CB -0.094 68.753 68.868 -0.035 0.000 1.134 102 T HN 0.111 nan 8.240 nan 0.000 0.530 103 I N 1.399 122.014 120.570 0.075 0.000 2.248 103 I HA -0.066 4.112 4.170 0.014 0.000 0.248 103 I C 1.810 178.037 176.117 0.184 0.000 1.107 103 I CA 1.310 62.700 61.300 0.150 0.000 1.373 103 I CB -0.210 37.842 38.000 0.086 0.000 1.055 103 I HN 0.430 nan 8.210 nan 0.000 0.418 104 L N -0.345 120.947 121.223 0.115 0.000 2.044 104 L HA -0.171 4.177 4.340 0.014 0.000 0.205 104 L C 2.491 179.426 176.870 0.108 0.000 1.075 104 L CA 1.687 56.596 54.840 0.116 0.000 0.747 104 L CB -0.729 41.376 42.059 0.076 0.000 0.903 104 L HN 0.304 nan 8.230 nan 0.000 0.435 105 E N 0.240 120.478 120.200 0.064 0.000 2.150 105 E HA -0.239 4.120 4.350 0.014 0.000 0.193 105 E C 1.545 178.147 176.600 0.003 0.000 0.985 105 E CA 1.214 57.633 56.400 0.031 0.000 0.814 105 E CB 0.153 29.858 29.700 0.009 0.000 0.752 105 E HN 0.392 nan 8.360 nan 0.000 0.466 106 D N -0.325 120.069 120.400 -0.009 0.000 2.182 106 D HA -0.175 4.473 4.640 0.014 0.000 0.201 106 D C 0.315 176.385 176.300 -0.384 0.000 0.986 106 D CA 1.194 55.086 54.000 -0.181 0.000 0.847 106 D CB -0.045 40.656 40.800 -0.164 0.000 0.942 106 D HN 0.378 nan 8.370 nan 0.000 0.467 107 Y N 0.408 120.742 120.300 0.056 0.000 2.736 107 Y HA 0.143 4.701 4.550 0.012 0.000 0.293 107 Y C 0.393 176.328 175.900 0.058 0.000 1.062 107 Y CA -0.966 57.176 58.100 0.070 0.000 1.247 107 Y CB 0.263 38.780 38.460 0.095 0.000 1.200 107 Y HN -0.225 nan 8.280 nan 0.000 0.552 108 D N 0.532 121.003 120.400 0.118 0.000 2.506 108 D HA -0.105 4.543 4.640 0.014 0.000 0.234 108 D C 1.314 177.674 176.300 0.100 0.000 1.143 108 D CA 0.453 54.508 54.000 0.090 0.000 0.871 108 D CB 1.244 42.074 40.800 0.050 0.000 1.190 108 D HN 0.585 nan 8.370 nan 0.000 0.459 109 C N 2.066 121.418 119.300 0.087 0.000 2.472 109 C HA 0.305 4.773 4.460 0.014 0.000 0.278 109 C C 1.700 176.731 174.990 0.068 0.000 1.447 109 C CA 0.137 59.205 59.018 0.084 0.000 1.773 109 C CB -1.273 26.506 27.740 0.066 0.000 1.793 109 C HN 0.814 nan 8.230 nan 0.000 0.544 110 G N 0.699 109.532 108.800 0.055 0.000 2.225 110 G HA2 -0.249 3.719 3.960 0.014 0.000 0.267 110 G HA3 -0.249 3.719 3.960 0.014 0.000 0.267 110 G C 0.107 175.030 174.900 0.039 0.000 1.024 110 G CA 0.819 45.945 45.100 0.043 0.000 0.784 110 G HN 1.673 nan 8.290 nan 0.000 0.507 111 C N 0.000 119.322 119.300 0.037 0.000 2.653 111 C HA 0.000 4.469 4.460 0.014 0.000 0.325 111 C CA 0.000 59.036 59.018 0.031 0.000 1.963 111 C CB 0.000 27.761 27.740 0.035 0.000 2.134 111 C HN 0.000 nan 8.230 nan 0.000 0.568