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 2gsc_1_A DATA FIRST_RESID 9 DATA SEQUENCE RPHERLDAWR DSMELVEMIY RLTEVFPDQE RYGLTAQLRR AAVSIPSNIA DATA SEQUENCE EGAARXXXXD YSRFLSIARG SLSELDTQVQ IAARLGYSRS EDDQSVRRQV DATA SEQUENCE DLVFAKLTAL MNALRRR 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.087 176.300 -0.354 0.000 0.893 9 R CA 0.000 55.946 56.100 -0.256 0.000 0.921 9 R CB 0.000 30.066 30.300 -0.390 0.000 0.687 10 P HA -0.156 nan 4.420 nan 0.000 0.219 10 P C 1.005 178.171 177.300 -0.222 0.000 1.154 10 P CA 1.181 64.181 63.100 -0.167 0.000 0.826 10 P CB 0.053 31.706 31.700 -0.079 0.000 0.795 11 H N 0.902 119.795 119.070 -0.294 0.000 2.422 11 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 11 H C 1.264 176.292 175.328 -0.500 0.000 1.098 11 H CA 1.095 56.932 56.048 -0.352 0.000 1.315 11 H CB -1.057 28.427 29.762 -0.464 0.000 1.382 11 H HN 0.235 nan 8.280 nan 0.000 0.523 12 E N 0.906 120.395 120.200 -1.184 0.000 2.333 12 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 12 E C 2.088 178.513 176.600 -0.291 0.000 1.007 12 E CA 0.242 56.038 56.400 -1.006 0.000 0.845 12 E CB 0.003 29.135 29.700 -0.947 0.000 0.766 12 E HN 0.543 nan 8.360 nan 0.000 0.507 13 R N 0.215 120.594 120.500 -0.203 0.000 2.240 13 R HA 0.103 4.443 4.340 -0.000 0.000 0.203 13 R C 0.451 176.772 176.300 0.036 0.000 1.011 13 R CA 0.005 56.074 56.100 -0.053 0.000 1.007 13 R CB 0.123 30.387 30.300 -0.059 0.000 0.911 13 R HN 0.051 nan 8.270 nan 0.000 0.468 14 L N 1.539 122.806 121.223 0.074 0.000 2.410 14 L HA 0.003 4.343 4.340 -0.000 0.000 0.273 14 L C 0.886 177.876 176.870 0.200 0.000 1.144 14 L CA -0.334 54.594 54.840 0.146 0.000 0.863 14 L CB 0.708 42.882 42.059 0.192 0.000 1.140 14 L HN -0.042 nan 8.230 nan 0.000 0.463 15 D N 2.554 123.034 120.400 0.134 0.000 2.116 15 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 15 D C 2.022 178.396 176.300 0.123 0.000 0.998 15 D CA 1.829 55.897 54.000 0.112 0.000 0.836 15 D CB 0.169 41.011 40.800 0.070 0.000 0.951 15 D HN 0.736 nan 8.370 nan 0.000 0.449 16 A N -0.357 122.542 122.820 0.131 0.000 1.940 16 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 16 A C 2.171 179.853 177.584 0.164 0.000 1.176 16 A CA 1.618 53.728 52.037 0.121 0.000 0.631 16 A CB -1.190 17.878 19.000 0.114 0.000 0.814 16 A HN 0.475 nan 8.150 nan 0.000 0.446 17 W N 0.342 121.680 121.300 0.062 0.000 2.407 17 W HA -0.087 4.573 4.660 -0.000 0.000 0.305 17 W C 2.390 178.942 176.519 0.055 0.000 1.196 17 W CA 1.709 59.099 57.345 0.075 0.000 1.311 17 W CB -0.133 29.394 29.460 0.112 0.000 1.135 17 W HN 0.227 nan 8.180 nan 0.000 0.514 18 R N 0.145 120.767 120.500 0.204 0.000 2.073 18 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 18 R C 1.775 177.998 176.300 -0.128 0.000 1.134 18 R CA 2.021 58.123 56.100 0.004 0.000 0.952 18 R CB -0.722 29.670 30.300 0.153 0.000 0.850 18 R HN 0.104 nan 8.270 nan 0.000 0.433 19 D N -0.274 120.099 120.400 -0.044 0.000 2.219 19 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 19 D C 1.961 178.209 176.300 -0.087 0.000 0.970 19 D CA 1.634 55.606 54.000 -0.047 0.000 0.851 19 D CB -0.165 40.636 40.800 0.002 0.000 0.943 19 D HN 0.255 nan 8.370 nan 0.000 0.488 20 S N -0.320 115.302 115.700 -0.131 0.000 2.395 20 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 20 S C 1.954 176.415 174.600 -0.231 0.000 1.027 20 S CA 0.398 58.515 58.200 -0.139 0.000 0.965 20 S CB -0.103 63.036 63.200 -0.102 0.000 0.812 20 S HN -0.011 nan 8.310 nan 0.000 0.482 21 M N 1.926 121.261 119.600 -0.441 0.000 2.086 21 M HA -0.037 4.443 4.480 -0.000 0.000 0.261 21 M C 2.430 178.576 176.300 -0.257 0.000 1.067 21 M CA 1.985 57.000 55.300 -0.475 0.000 1.116 21 M CB -1.340 30.734 32.600 -0.876 0.000 1.348 21 M HN 0.658 nan 8.290 nan 0.000 0.407 22 E N 0.563 120.640 120.200 -0.206 0.000 2.085 22 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 22 E C 2.033 178.591 176.600 -0.071 0.000 0.994 22 E CA 1.306 57.639 56.400 -0.111 0.000 0.801 22 E CB -0.221 29.432 29.700 -0.078 0.000 0.743 22 E HN 0.305 nan 8.360 nan 0.000 0.453 23 L N 0.505 121.688 121.223 -0.068 0.000 2.012 23 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 23 L C 2.286 179.149 176.870 -0.013 0.000 1.073 23 L CA 1.563 56.384 54.840 -0.031 0.000 0.748 23 L CB -0.514 41.532 42.059 -0.021 0.000 0.891 23 L HN 0.125 nan 8.230 nan 0.000 0.431 24 V N -0.173 119.727 119.914 -0.023 0.000 2.332 24 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 24 V C 2.605 178.768 176.094 0.116 0.000 1.055 24 V CA 2.079 64.410 62.300 0.051 0.000 1.038 24 V CB -0.810 31.029 31.823 0.027 0.000 0.651 24 V HN 0.611 nan 8.190 nan 0.000 0.450 25 E N -0.207 120.002 120.200 0.015 0.000 2.077 25 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 25 E C 2.263 178.892 176.600 0.049 0.000 0.989 25 E CA 1.612 58.018 56.400 0.010 0.000 0.800 25 E CB -0.136 29.536 29.700 -0.047 0.000 0.746 25 E HN 0.576 nan 8.360 nan 0.000 0.452 26 M N 0.242 119.856 119.600 0.024 0.000 2.159 26 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 26 M C 2.174 178.484 176.300 0.015 0.000 1.063 26 M CA 0.943 56.254 55.300 0.017 0.000 1.110 26 M CB -0.178 32.426 32.600 0.007 0.000 1.374 26 M HN 0.194 nan 8.290 nan 0.000 0.411 27 I N -0.516 120.064 120.570 0.017 0.000 2.142 27 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 27 I C 2.314 178.367 176.117 -0.108 0.000 1.078 27 I CA 1.950 63.217 61.300 -0.055 0.000 1.343 27 I CB -1.439 36.517 38.000 -0.074 0.000 1.046 27 I HN 0.240 nan 8.210 nan 0.000 0.405 28 Y N 1.250 121.485 120.300 -0.110 0.000 2.151 28 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 28 Y C 2.832 178.662 175.900 -0.117 0.000 1.166 28 Y CA 1.636 59.666 58.100 -0.116 0.000 1.163 28 Y CB -0.402 38.010 38.460 -0.080 0.000 0.974 28 Y HN 0.148 nan 8.280 nan 0.000 0.511 29 R N -0.541 120.002 120.500 0.072 0.000 2.090 29 R HA -0.108 4.232 4.340 -0.000 0.000 0.228 29 R C 2.273 178.561 176.300 -0.019 0.000 1.110 29 R CA 0.971 57.084 56.100 0.022 0.000 0.973 29 R CB -0.538 29.777 30.300 0.025 0.000 0.869 29 R HN 0.367 nan 8.270 nan 0.000 0.440 30 L N 1.349 122.543 121.223 -0.049 0.000 2.017 30 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 30 L C 2.071 178.810 176.870 -0.218 0.000 1.073 30 L CA 2.014 56.820 54.840 -0.057 0.000 0.745 30 L CB -0.543 41.490 42.059 -0.044 0.000 0.894 30 L HN 0.320 nan 8.230 nan 0.000 0.432 31 T N -4.415 109.854 114.554 -0.476 0.000 3.163 31 T HA -0.109 4.241 4.350 -0.000 0.000 0.260 31 T C 1.390 175.868 174.700 -0.370 0.000 1.156 31 T CA 0.665 62.244 62.100 -0.868 0.000 1.072 31 T CB -0.163 68.210 68.868 -0.825 0.000 0.937 31 T HN 0.413 nan 8.240 nan 0.000 0.528 32 E N 1.009 121.117 120.200 -0.154 0.000 2.107 32 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 32 E C 2.056 178.661 176.600 0.009 0.000 0.982 32 E CA 1.283 57.651 56.400 -0.052 0.000 0.809 32 E CB -0.022 29.669 29.700 -0.015 0.000 0.756 32 E HN 0.630 nan 8.360 nan 0.000 0.459 33 V N -1.192 118.766 119.914 0.073 0.000 3.633 33 V HA 0.151 4.271 4.120 -0.000 0.000 0.283 33 V C 0.444 176.646 176.094 0.179 0.000 1.305 33 V CA -0.277 62.087 62.300 0.107 0.000 1.153 33 V CB -0.776 31.105 31.823 0.097 0.000 0.950 33 V HN -0.107 nan 8.190 nan 0.000 0.432 34 F N 2.155 122.037 119.950 -0.113 0.000 2.490 34 F HA 0.508 5.035 4.527 -0.000 0.000 0.336 34 F C -1.495 174.150 175.800 -0.258 0.000 1.178 34 F CA -2.355 55.513 58.000 -0.220 0.000 1.301 34 F CB -0.363 38.482 39.000 -0.259 0.000 1.175 34 F HN 0.090 nan 8.300 nan 0.000 0.593 35 P HA 0.025 nan 4.420 nan 0.000 0.269 35 P C 0.288 177.490 177.300 -0.164 0.000 1.215 35 P CA 0.077 63.041 63.100 -0.226 0.000 0.780 35 P CB 0.570 32.067 31.700 -0.338 0.000 0.898 36 D N 0.652 120.981 120.400 -0.118 0.000 2.317 36 D HA -0.129 4.511 4.640 -0.000 0.000 0.211 36 D C 1.595 177.810 176.300 -0.142 0.000 0.966 36 D CA 0.699 54.624 54.000 -0.125 0.000 0.876 36 D CB 0.138 40.890 40.800 -0.081 0.000 0.927 36 D HN 0.451 nan 8.370 nan 0.000 0.519 37 Q N 0.795 120.527 119.800 -0.113 0.000 2.248 37 Q HA -0.205 4.135 4.340 -0.000 0.000 0.208 37 Q C 1.280 177.217 176.000 -0.106 0.000 0.984 37 Q CA 1.245 56.999 55.803 -0.082 0.000 0.875 37 Q CB 0.159 28.860 28.738 -0.062 0.000 0.910 37 Q HN 0.158 nan 8.270 nan 0.000 0.433 38 E N -0.659 119.442 120.200 -0.165 0.000 2.481 38 E HA 0.079 4.429 4.350 -0.000 0.000 0.198 38 E C 1.418 177.908 176.600 -0.183 0.000 1.027 38 E CA -0.087 56.230 56.400 -0.138 0.000 0.900 38 E CB 0.149 29.734 29.700 -0.192 0.000 0.993 38 E HN 0.148 nan 8.360 nan 0.000 0.482 39 R N -0.492 119.788 120.500 -0.367 0.000 2.133 39 R HA -0.184 4.156 4.340 -0.000 0.000 0.247 39 R C 0.685 176.642 176.300 -0.572 0.000 1.151 39 R CA 1.646 57.396 56.100 -0.583 0.000 0.971 39 R CB -0.171 29.574 30.300 -0.925 0.000 0.866 39 R HN 0.391 nan 8.270 nan 0.000 0.447 40 Y N -1.789 118.506 120.300 -0.008 0.000 2.555 40 Y HA 0.285 4.835 4.550 -0.000 0.000 0.259 40 Y C 1.562 177.465 175.900 0.004 0.000 1.179 40 Y CA -0.396 57.700 58.100 -0.006 0.000 1.230 40 Y CB 0.674 39.133 38.460 -0.002 0.000 1.146 40 Y HN 0.042 nan 8.280 nan 0.000 0.526 41 G N 0.033 108.871 108.800 0.063 0.000 2.968 41 G HA2 0.038 3.998 3.960 -0.000 0.000 0.206 41 G HA3 0.038 3.998 3.960 -0.000 0.000 0.206 41 G C 1.034 175.972 174.900 0.064 0.000 2.051 41 G CA -0.257 44.886 45.100 0.071 0.000 0.773 41 G HN 0.158 nan 8.290 nan 0.000 0.741 42 L N 0.984 122.265 121.223 0.096 0.000 2.042 42 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 42 L C 3.303 180.218 176.870 0.075 0.000 1.076 42 L CA 2.350 57.273 54.840 0.140 0.000 0.749 42 L CB -0.409 41.820 42.059 0.283 0.000 0.893 42 L HN 0.599 nan 8.230 nan 0.000 0.432 43 T N -2.087 112.478 114.554 0.020 0.000 2.777 43 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 43 T C 1.842 176.432 174.700 -0.182 0.000 1.040 43 T CA 1.195 63.185 62.100 -0.182 0.000 1.141 43 T CB -0.208 68.484 68.868 -0.293 0.000 0.868 43 T HN 0.372 nan 8.240 nan 0.000 0.444 44 A N 1.038 123.804 122.820 -0.090 0.000 1.972 44 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 44 A C 2.425 179.983 177.584 -0.043 0.000 1.169 44 A CA 1.697 53.705 52.037 -0.048 0.000 0.635 44 A CB -0.763 18.268 19.000 0.052 0.000 0.810 44 A HN 0.720 nan 8.150 nan 0.000 0.446 45 Q N -0.585 119.204 119.800 -0.018 0.000 2.083 45 Q HA -0.008 4.332 4.340 -0.000 0.000 0.198 45 Q C 2.048 178.029 176.000 -0.032 0.000 0.969 45 Q CA 1.207 57.007 55.803 -0.005 0.000 0.838 45 Q CB -0.266 28.488 28.738 0.026 0.000 0.900 45 Q HN 0.667 nan 8.270 nan 0.000 0.436 46 L N 0.196 121.382 121.223 -0.061 0.000 2.046 46 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 46 L C 2.456 179.238 176.870 -0.147 0.000 1.077 46 L CA 1.340 56.125 54.840 -0.093 0.000 0.747 46 L CB -0.271 41.703 42.059 -0.141 0.000 0.896 46 L HN 0.151 nan 8.230 nan 0.000 0.432 47 R N -0.682 119.678 120.500 -0.233 0.000 2.090 47 R HA -0.133 4.207 4.340 -0.000 0.000 0.228 47 R C 2.400 178.631 176.300 -0.115 0.000 1.110 47 R CA 1.006 56.913 56.100 -0.321 0.000 0.973 47 R CB -0.249 29.725 30.300 -0.543 0.000 0.869 47 R HN 0.287 nan 8.270 nan 0.000 0.440 48 R N 0.783 121.248 120.500 -0.059 0.000 2.073 48 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 48 R C 2.149 178.457 176.300 0.013 0.000 1.120 48 R CA 1.341 57.441 56.100 0.000 0.000 0.967 48 R CB -0.185 30.121 30.300 0.011 0.000 0.862 48 R HN 0.183 nan 8.270 nan 0.000 0.436 49 A N 0.936 123.757 122.820 0.002 0.000 1.883 49 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 49 A C 2.372 179.969 177.584 0.022 0.000 1.186 49 A CA 1.829 53.876 52.037 0.017 0.000 0.624 49 A CB -0.877 18.131 19.000 0.013 0.000 0.822 49 A HN 0.552 nan 8.150 nan 0.000 0.444 50 A N -0.728 122.095 122.820 0.006 0.000 1.858 50 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 50 A C 2.198 179.810 177.584 0.045 0.000 1.190 50 A CA 1.732 53.781 52.037 0.020 0.000 0.617 50 A CB -1.081 17.923 19.000 0.007 0.000 0.827 50 A HN 0.441 nan 8.150 nan 0.000 0.443 51 V N 0.223 120.180 119.914 0.072 0.000 2.568 51 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 51 V C 2.832 178.965 176.094 0.066 0.000 1.072 51 V CA 2.303 64.655 62.300 0.088 0.000 1.084 51 V CB -0.570 31.326 31.823 0.121 0.000 0.676 51 V HN 0.725 nan 8.190 nan 0.000 0.469 52 S N -0.628 115.107 115.700 0.060 0.000 2.428 52 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 52 S C 1.808 176.452 174.600 0.073 0.000 1.014 52 S CA 1.114 59.353 58.200 0.066 0.000 0.957 52 S CB -0.275 62.963 63.200 0.064 0.000 0.784 52 S HN 0.546 nan 8.310 nan 0.000 0.499 53 I N 2.897 123.505 120.570 0.063 0.000 2.058 53 I HA -0.094 4.075 4.170 -0.000 0.000 0.235 53 I C -0.487 175.679 176.117 0.082 0.000 1.053 53 I CA 1.276 62.616 61.300 0.068 0.000 1.313 53 I CB -1.513 36.515 38.000 0.047 0.000 1.039 53 I HN 0.274 nan 8.210 nan 0.000 0.396 54 P HA -0.115 nan 4.420 nan 0.000 0.215 54 P C 1.718 179.150 177.300 0.220 0.000 1.153 54 P CA 1.669 64.834 63.100 0.108 0.000 0.853 54 P CB -0.094 31.533 31.700 -0.122 0.000 0.788 55 S N -0.038 115.737 115.700 0.125 0.000 2.365 55 S HA -0.171 4.298 4.470 -0.000 0.000 0.225 55 S C 1.939 176.535 174.600 -0.007 0.000 1.039 55 S CA 1.453 59.691 58.200 0.063 0.000 1.033 55 S CB -0.947 62.281 63.200 0.048 0.000 0.887 55 S HN 0.256 nan 8.310 nan 0.000 0.447 56 N N 1.068 119.796 118.700 0.048 0.000 2.171 56 N HA 0.075 4.815 4.740 -0.000 0.000 0.184 56 N C 1.785 177.322 175.510 0.045 0.000 1.021 56 N CA 0.890 53.975 53.050 0.059 0.000 0.854 56 N CB -0.372 38.224 38.487 0.183 0.000 0.994 56 N HN 0.349 nan 8.380 nan 0.000 0.426 57 I N 1.668 122.315 120.570 0.129 0.000 2.113 57 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 57 I C 2.437 178.570 176.117 0.028 0.000 1.064 57 I CA 1.394 62.800 61.300 0.177 0.000 1.320 57 I CB -0.363 37.810 38.000 0.288 0.000 1.028 57 I HN 0.076 nan 8.210 nan 0.000 0.406 58 A N -0.016 122.757 122.820 -0.079 0.000 1.908 58 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 58 A C 2.275 179.545 177.584 -0.523 0.000 1.181 58 A CA 1.766 53.483 52.037 -0.534 0.000 0.627 58 A CB -0.598 17.921 19.000 -0.801 0.000 0.818 58 A HN 0.450 nan 8.150 nan 0.000 0.445 59 E N -0.808 119.100 120.200 -0.487 0.000 2.110 59 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 59 E C 2.201 178.338 176.600 -0.772 0.000 0.988 59 E CA 0.943 56.909 56.400 -0.723 0.000 0.804 59 E CB -0.373 28.664 29.700 -1.106 0.000 0.745 59 E HN 0.621 nan 8.360 nan 0.000 0.458 60 G N 1.336 109.827 108.800 -0.514 0.000 2.433 60 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 60 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 60 G C 1.554 175.913 174.900 -0.902 0.000 1.186 60 G CA 0.882 45.825 45.100 -0.262 0.000 0.779 60 G HN 0.340 nan 8.290 nan 0.000 0.543 61 A N 0.416 122.751 122.820 -0.809 0.000 2.255 61 A HA 0.547 4.866 4.320 -0.000 0.000 0.206 61 A C 2.103 179.418 177.584 -0.449 0.000 1.193 61 A CA 1.376 52.948 52.037 -0.775 0.000 0.794 61 A CB -0.314 18.536 19.000 -0.250 0.000 0.794 61 A HN 0.737 nan 8.150 nan 0.000 0.481 62 A N -0.782 121.789 122.820 -0.415 0.000 2.387 62 A HA 0.352 4.672 4.320 -0.000 0.000 0.234 62 A C 1.036 178.503 177.584 -0.196 0.000 1.253 62 A CA -0.257 51.623 52.037 -0.261 0.000 0.894 62 A CB 0.140 18.986 19.000 -0.256 0.000 0.963 62 A HN 0.309 nan 8.150 nan 0.000 0.508 69 Y N 2.644 123.016 120.300 0.119 0.000 2.181 69 Y HA -0.020 4.530 4.550 -0.000 0.000 0.288 69 Y C 2.318 178.299 175.900 0.135 0.000 1.146 69 Y CA 2.352 60.550 58.100 0.163 0.000 1.164 69 Y CB -0.633 37.883 38.460 0.093 0.000 0.982 69 Y HN -0.039 nan 8.280 nan 0.000 0.515 70 S N 0.247 116.064 115.700 0.195 0.000 2.370 70 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 70 S C 2.131 176.770 174.600 0.064 0.000 1.033 70 S CA 1.450 59.681 58.200 0.053 0.000 1.011 70 S CB -0.388 62.808 63.200 -0.007 0.000 0.852 70 S HN 0.469 nan 8.310 nan 0.000 0.457 71 R N 0.108 120.621 120.500 0.021 0.000 2.091 71 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 71 R C 1.823 178.076 176.300 -0.078 0.000 1.136 71 R CA 1.556 57.606 56.100 -0.083 0.000 0.959 71 R CB -0.377 29.799 30.300 -0.207 0.000 0.856 71 R HN 0.334 nan 8.270 nan 0.000 0.437 72 F N 0.735 120.739 119.950 0.090 0.000 2.171 72 F HA -0.126 4.400 4.527 -0.000 0.000 0.300 72 F C 2.050 177.908 175.800 0.096 0.000 1.090 72 F CA 1.119 59.172 58.000 0.088 0.000 1.293 72 F CB -0.283 38.773 39.000 0.092 0.000 1.013 72 F HN 0.018 nan 8.300 nan 0.000 0.486 73 L N -1.706 119.692 121.223 0.292 0.000 2.156 73 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 73 L C 2.599 179.529 176.870 0.099 0.000 1.095 73 L CA 1.114 56.060 54.840 0.177 0.000 0.770 73 L CB -0.873 41.252 42.059 0.111 0.000 0.914 73 L HN 0.078 nan 8.230 nan 0.000 0.439 74 S N 0.420 116.162 115.700 0.071 0.000 2.370 74 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 74 S C 1.983 176.618 174.600 0.057 0.000 1.033 74 S CA 1.235 59.460 58.200 0.041 0.000 1.011 74 S CB -0.176 63.032 63.200 0.013 0.000 0.852 74 S HN 0.288 nan 8.310 nan 0.000 0.457 75 I N 1.458 122.072 120.570 0.072 0.000 2.226 75 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 75 I C 2.757 178.935 176.117 0.102 0.000 1.100 75 I CA 1.159 62.510 61.300 0.085 0.000 1.374 75 I CB -0.615 37.449 38.000 0.107 0.000 1.057 75 I HN 0.344 nan 8.210 nan 0.000 0.413 76 A N 0.601 123.496 122.820 0.125 0.000 1.908 76 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 76 A C 2.482 180.123 177.584 0.094 0.000 1.181 76 A CA 1.489 53.594 52.037 0.113 0.000 0.627 76 A CB -0.604 18.473 19.000 0.128 0.000 0.818 76 A HN 0.296 nan 8.150 nan 0.000 0.445 77 R N -0.642 119.910 120.500 0.085 0.000 2.115 77 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 77 R C 2.266 178.634 176.300 0.113 0.000 1.100 77 R CA 1.224 57.382 56.100 0.096 0.000 0.980 77 R CB -0.570 29.769 30.300 0.065 0.000 0.875 77 R HN 0.515 nan 8.270 nan 0.000 0.445 78 G N -0.481 108.372 108.800 0.088 0.000 2.408 78 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 78 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 78 G C 1.435 176.377 174.900 0.070 0.000 1.150 78 G CA 0.685 45.831 45.100 0.075 0.000 0.776 78 G HN 0.280 nan 8.290 nan 0.000 0.542 79 S N 0.160 115.903 115.700 0.072 0.000 2.402 79 S HA 0.033 4.502 4.470 -0.000 0.000 0.229 79 S C 2.138 176.776 174.600 0.063 0.000 1.021 79 S CA 0.403 58.641 58.200 0.063 0.000 0.974 79 S CB -0.215 63.025 63.200 0.066 0.000 0.800 79 S HN 0.299 nan 8.310 nan 0.000 0.484 80 L N 1.308 122.580 121.223 0.081 0.000 2.012 80 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 80 L C 2.252 179.168 176.870 0.076 0.000 1.073 80 L CA 1.414 56.308 54.840 0.090 0.000 0.748 80 L CB -0.638 41.507 42.059 0.143 0.000 0.891 80 L HN 0.301 nan 8.230 nan 0.000 0.431 81 S N -0.532 115.215 115.700 0.079 0.000 2.368 81 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 81 S C 1.694 176.314 174.600 0.034 0.000 1.030 81 S CA 1.630 59.859 58.200 0.049 0.000 0.999 81 S CB -0.225 63.007 63.200 0.053 0.000 0.844 81 S HN 0.504 nan 8.310 nan 0.000 0.459 82 E N 1.143 121.367 120.200 0.039 0.000 2.077 82 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 82 E C 2.101 178.718 176.600 0.028 0.000 0.989 82 E CA 0.830 57.248 56.400 0.032 0.000 0.800 82 E CB -0.212 29.508 29.700 0.034 0.000 0.746 82 E HN 0.384 nan 8.360 nan 0.000 0.452 83 L N 0.956 122.197 121.223 0.030 0.000 1.994 83 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 83 L C 2.238 179.123 176.870 0.024 0.000 1.071 83 L CA 2.385 57.239 54.840 0.024 0.000 0.745 83 L CB -0.550 41.524 42.059 0.025 0.000 0.892 83 L HN 0.283 nan 8.230 nan 0.000 0.431 84 D N -1.203 119.211 120.400 0.023 0.000 2.149 84 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 84 D C 1.889 178.194 176.300 0.010 0.000 0.990 84 D CA 1.759 55.766 54.000 0.012 0.000 0.839 84 D CB 0.276 41.074 40.800 -0.003 0.000 0.948 84 D HN 0.216 nan 8.370 nan 0.000 0.460 85 T N -0.438 114.123 114.554 0.012 0.000 2.777 85 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 85 T C 1.837 176.550 174.700 0.021 0.000 1.040 85 T CA 1.104 63.211 62.100 0.011 0.000 1.141 85 T CB -0.180 68.694 68.868 0.011 0.000 0.868 85 T HN 0.271 nan 8.240 nan 0.000 0.444 86 Q N 0.094 119.914 119.800 0.032 0.000 2.230 86 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 86 Q C 2.448 178.494 176.000 0.076 0.000 0.963 86 Q CA 0.665 56.500 55.803 0.052 0.000 0.866 86 Q CB -0.111 28.659 28.738 0.052 0.000 0.931 86 Q HN 0.316 nan 8.270 nan 0.000 0.452 87 V N 1.082 121.033 119.914 0.061 0.000 2.358 87 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 87 V C 2.079 178.207 176.094 0.057 0.000 1.047 87 V CA 1.800 64.145 62.300 0.076 0.000 1.035 87 V CB -0.449 31.404 31.823 0.050 0.000 0.658 87 V HN 0.395 nan 8.190 nan 0.000 0.452 88 Q N -0.571 119.245 119.800 0.027 0.000 2.124 88 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 88 Q C 2.261 178.254 176.000 -0.011 0.000 0.977 88 Q CA 1.691 57.496 55.803 0.003 0.000 0.850 88 Q CB -0.227 28.507 28.738 -0.007 0.000 0.901 88 Q HN 0.587 nan 8.270 nan 0.000 0.429 89 I N 0.689 121.259 120.570 0.001 0.000 2.179 89 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 89 I C 2.487 178.566 176.117 -0.063 0.000 1.088 89 I CA 0.912 62.198 61.300 -0.023 0.000 1.357 89 I CB -0.488 37.518 38.000 0.010 0.000 1.051 89 I HN 0.153 nan 8.210 nan 0.000 0.409 90 A N 0.962 123.796 122.820 0.024 0.000 1.892 90 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 90 A C 2.558 180.074 177.584 -0.113 0.000 1.188 90 A CA 2.367 54.417 52.037 0.021 0.000 0.631 90 A CB -1.050 18.127 19.000 0.295 0.000 0.822 90 A HN 0.457 nan 8.150 nan 0.000 0.447 91 A N -0.457 122.336 122.820 -0.045 0.000 1.865 91 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 91 A C 2.256 179.765 177.584 -0.124 0.000 1.191 91 A CA 1.676 53.675 52.037 -0.063 0.000 0.623 91 A CB -0.527 18.457 19.000 -0.026 0.000 0.826 91 A HN 0.560 nan 8.150 nan 0.000 0.444 92 R N -0.747 119.676 120.500 -0.129 0.000 2.148 92 R HA 0.028 4.368 4.340 -0.000 0.000 0.227 92 R C 1.629 177.791 176.300 -0.230 0.000 1.103 92 R CA 1.127 57.141 56.100 -0.143 0.000 0.983 92 R CB -0.391 29.843 30.300 -0.109 0.000 0.874 92 R HN 0.498 nan 8.270 nan 0.000 0.451 93 L N -0.413 120.582 121.223 -0.380 0.000 2.599 93 L HA 0.129 4.468 4.340 -0.000 0.000 0.230 93 L C 1.074 177.525 176.870 -0.698 0.000 1.141 93 L CA 0.431 54.891 54.840 -0.633 0.000 0.877 93 L CB 0.141 41.577 42.059 -1.038 0.000 1.009 93 L HN 0.439 nan 8.230 nan 0.000 0.447 94 G N -1.159 107.376 108.800 -0.442 0.000 2.136 94 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.242 94 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.242 94 G C 0.324 175.124 174.900 -0.167 0.000 0.989 94 G CA 0.131 45.079 45.100 -0.253 0.000 0.682 94 G HN 0.274 nan 8.290 nan 0.000 0.522 95 Y N 1.176 121.308 120.300 -0.280 0.000 2.523 95 Y HA 0.379 4.928 4.550 -0.000 0.000 0.279 95 Y C 1.734 177.458 175.900 -0.294 0.000 1.139 95 Y CA -0.081 57.728 58.100 -0.485 0.000 1.296 95 Y CB 0.104 37.876 38.460 -1.147 0.000 1.045 95 Y HN 0.658 nan 8.280 nan 0.000 0.538 96 S N 1.033 116.731 115.700 -0.003 0.000 2.538 96 S HA 0.656 5.126 4.470 -0.000 0.000 0.288 96 S C -0.573 174.047 174.600 0.034 0.000 1.108 96 S CA -1.184 57.062 58.200 0.077 0.000 0.971 96 S CB 2.208 65.489 63.200 0.135 0.000 1.041 96 S HN 0.314 nan 8.310 nan 0.000 0.483 97 R N 1.739 122.266 120.500 0.044 0.000 2.410 97 R HA 0.445 4.785 4.340 -0.000 0.000 0.288 97 R C 1.363 177.677 176.300 0.024 0.000 1.051 97 R CA -0.040 56.075 56.100 0.024 0.000 1.021 97 R CB 0.508 30.823 30.300 0.025 0.000 1.032 97 R HN 0.851 nan 8.270 nan 0.000 0.481 98 S N 2.817 118.524 115.700 0.011 0.000 2.426 98 S HA -0.402 4.068 4.470 -0.000 0.000 0.259 98 S C 1.574 176.183 174.600 0.015 0.000 1.096 98 S CA 2.158 60.363 58.200 0.009 0.000 1.219 98 S CB -0.917 62.285 63.200 0.003 0.000 1.124 98 S HN 0.861 nan 8.310 nan 0.000 0.436 99 E N 1.725 121.934 120.200 0.015 0.000 2.147 99 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 99 E C 1.529 178.142 176.600 0.022 0.000 1.005 99 E CA 1.563 57.973 56.400 0.017 0.000 0.810 99 E CB -0.549 29.161 29.700 0.016 0.000 0.736 99 E HN 0.606 nan 8.360 nan 0.000 0.460 100 D N 0.584 121.003 120.400 0.031 0.000 2.183 100 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 100 D C 1.603 177.928 176.300 0.042 0.000 0.962 100 D CA 1.142 55.166 54.000 0.040 0.000 0.849 100 D CB -0.352 40.483 40.800 0.058 0.000 0.978 100 D HN 0.153 nan 8.370 nan 0.000 0.488 101 D N 0.572 120.997 120.400 0.042 0.000 2.123 101 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 101 D C 1.932 178.246 176.300 0.024 0.000 0.992 101 D CA 1.195 55.216 54.000 0.036 0.000 0.833 101 D CB 0.187 41.003 40.800 0.026 0.000 0.954 101 D HN -0.009 nan 8.370 nan 0.000 0.455 102 Q N 0.036 119.847 119.800 0.018 0.000 2.046 102 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 102 Q C 2.476 178.484 176.000 0.014 0.000 0.975 102 Q CA 1.150 56.961 55.803 0.012 0.000 0.836 102 Q CB -0.472 28.271 28.738 0.009 0.000 0.896 102 Q HN 0.267 nan 8.270 nan 0.000 0.428 103 S N 0.803 116.513 115.700 0.017 0.000 2.365 103 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 103 S C 2.228 176.838 174.600 0.016 0.000 1.039 103 S CA 1.413 59.623 58.200 0.016 0.000 1.033 103 S CB -0.373 62.837 63.200 0.017 0.000 0.887 103 S HN 0.132 nan 8.310 nan 0.000 0.447 104 V N 2.009 121.935 119.914 0.020 0.000 2.379 104 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 104 V C 2.611 178.716 176.094 0.018 0.000 1.044 104 V CA 1.387 63.699 62.300 0.020 0.000 1.036 104 V CB -0.528 31.311 31.823 0.026 0.000 0.664 104 V HN 0.349 nan 8.190 nan 0.000 0.453 105 R N 0.181 120.690 120.500 0.015 0.000 2.083 105 R HA -0.151 4.188 4.340 -0.000 0.000 0.237 105 R C 2.423 178.729 176.300 0.009 0.000 1.137 105 R CA 1.638 57.743 56.100 0.008 0.000 0.951 105 R CB -0.585 29.716 30.300 0.002 0.000 0.851 105 R HN 0.511 nan 8.270 nan 0.000 0.434 106 R N 0.378 120.885 120.500 0.012 0.000 2.073 106 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 106 R C 2.398 178.712 176.300 0.024 0.000 1.134 106 R CA 1.578 57.687 56.100 0.016 0.000 0.952 106 R CB -0.315 29.994 30.300 0.014 0.000 0.850 106 R HN 0.156 nan 8.270 nan 0.000 0.433 107 Q N 0.841 120.654 119.800 0.021 0.000 2.124 107 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 107 Q C 1.967 177.989 176.000 0.036 0.000 0.977 107 Q CA 1.441 57.258 55.803 0.023 0.000 0.850 107 Q CB -0.104 28.642 28.738 0.013 0.000 0.901 107 Q HN 0.128 nan 8.270 nan 0.000 0.429 108 V N 1.176 121.112 119.914 0.036 0.000 2.343 108 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 108 V C 1.636 177.782 176.094 0.087 0.000 1.051 108 V CA 2.160 64.492 62.300 0.053 0.000 1.036 108 V CB -0.618 31.224 31.823 0.032 0.000 0.654 108 V HN 0.444 nan 8.190 nan 0.000 0.451 109 D N -0.283 120.154 120.400 0.061 0.000 2.117 109 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 109 D C 1.986 178.367 176.300 0.135 0.000 0.987 109 D CA 1.059 55.109 54.000 0.084 0.000 0.829 109 D CB -0.317 40.504 40.800 0.036 0.000 0.961 109 D HN 0.331 nan 8.370 nan 0.000 0.460 110 L N 0.924 122.200 121.223 0.088 0.000 1.989 110 L HA -0.178 4.161 4.340 -0.000 0.000 0.211 110 L C 2.366 179.288 176.870 0.087 0.000 1.071 110 L CA 1.392 56.278 54.840 0.076 0.000 0.749 110 L CB -0.552 41.535 42.059 0.047 0.000 0.890 110 L HN -0.124 nan 8.230 nan 0.000 0.431 111 V N -0.642 119.324 119.914 0.086 0.000 2.332 111 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 111 V C 2.317 178.474 176.094 0.105 0.000 1.055 111 V CA 2.146 64.493 62.300 0.079 0.000 1.038 111 V CB -0.933 30.930 31.823 0.066 0.000 0.651 111 V HN 0.527 nan 8.190 nan 0.000 0.450 112 F N 1.340 121.301 119.950 0.017 0.000 2.095 112 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 112 F C 2.289 178.100 175.800 0.018 0.000 1.104 112 F CA 1.624 59.635 58.000 0.018 0.000 1.232 112 F CB -0.499 38.510 39.000 0.014 0.000 0.987 112 F HN 0.081 nan 8.300 nan 0.000 0.475 113 A N 0.390 123.287 122.820 0.128 0.000 1.877 113 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 113 A C 2.224 179.777 177.584 -0.052 0.000 1.186 113 A CA 1.656 53.713 52.037 0.033 0.000 0.620 113 A CB -0.568 18.488 19.000 0.093 0.000 0.822 113 A HN 0.298 nan 8.150 nan 0.000 0.443 114 K N -0.659 119.732 120.400 -0.016 0.000 2.148 114 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 114 K C 1.808 178.381 176.600 -0.045 0.000 1.050 114 K CA 1.002 57.282 56.287 -0.013 0.000 0.942 114 K CB -0.658 31.855 32.500 0.022 0.000 0.724 114 K HN 0.456 nan 8.250 nan 0.000 0.446 115 L N 1.509 122.680 121.223 -0.087 0.000 2.131 115 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 115 L C 2.258 179.017 176.870 -0.184 0.000 1.087 115 L CA 2.045 56.824 54.840 -0.103 0.000 0.767 115 L CB -0.974 41.032 42.059 -0.089 0.000 0.917 115 L HN 0.320 nan 8.230 nan 0.000 0.441 116 T N -3.284 111.079 114.554 -0.318 0.000 2.896 116 T HA 0.004 4.354 4.350 -0.000 0.000 0.263 116 T C 1.933 176.529 174.700 -0.173 0.000 1.050 116 T CA 0.791 62.703 62.100 -0.313 0.000 1.140 116 T CB -0.737 67.834 68.868 -0.495 0.000 0.877 116 T HN 0.284 nan 8.240 nan 0.000 0.457 117 A N 1.365 124.106 122.820 -0.132 0.000 1.978 117 A HA 0.122 4.442 4.320 -0.000 0.000 0.220 117 A C 2.296 179.836 177.584 -0.073 0.000 1.170 117 A CA 1.597 53.588 52.037 -0.077 0.000 0.636 117 A CB -0.823 18.149 19.000 -0.046 0.000 0.810 117 A HN 0.509 nan 8.150 nan 0.000 0.448 118 L N -1.005 120.171 121.223 -0.080 0.000 2.095 118 L HA 0.014 4.353 4.340 -0.000 0.000 0.204 118 L C 2.424 179.212 176.870 -0.136 0.000 1.080 118 L CA 1.879 56.668 54.840 -0.085 0.000 0.759 118 L CB -0.486 41.543 42.059 -0.049 0.000 0.914 118 L HN 0.404 nan 8.230 nan 0.000 0.439 119 M N -0.287 119.233 119.600 -0.133 0.000 2.108 119 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 119 M C 1.887 178.116 176.300 -0.118 0.000 1.066 119 M CA 1.704 56.921 55.300 -0.138 0.000 1.107 119 M CB -0.583 31.948 32.600 -0.116 0.000 1.356 119 M HN 0.307 nan 8.290 nan 0.000 0.406 120 N N 0.645 119.286 118.700 -0.099 0.000 2.166 120 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 120 N C 1.611 177.080 175.510 -0.067 0.000 1.019 120 N CA 1.682 54.689 53.050 -0.073 0.000 0.856 120 N CB -0.409 38.042 38.487 -0.060 0.000 0.993 120 N HN 0.362 nan 8.380 nan 0.000 0.426 121 A N 0.281 123.055 122.820 -0.076 0.000 2.016 121 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 121 A C 2.286 179.820 177.584 -0.082 0.000 1.162 121 A CA 0.474 52.472 52.037 -0.065 0.000 0.662 121 A CB -0.385 18.581 19.000 -0.057 0.000 0.812 121 A HN 0.176 nan 8.150 nan 0.000 0.450 122 L N -1.218 119.928 121.223 -0.129 0.000 2.072 122 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 122 L C 2.740 179.556 176.870 -0.091 0.000 1.079 122 L CA 1.097 55.845 54.840 -0.154 0.000 0.752 122 L CB -0.297 41.586 42.059 -0.295 0.000 0.906 122 L HN 0.277 nan 8.230 nan 0.000 0.436 123 R N -0.511 119.942 120.500 -0.078 0.000 2.120 123 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 123 R C 2.339 178.619 176.300 -0.034 0.000 1.123 123 R CA 1.107 57.178 56.100 -0.048 0.000 0.975 123 R CB -0.114 30.159 30.300 -0.044 0.000 0.866 123 R HN 0.269 nan 8.270 nan 0.000 0.446 124 R N -0.198 120.281 120.500 -0.035 0.000 2.153 124 R HA 0.106 4.446 4.340 -0.000 0.000 0.218 124 R C 0.160 176.448 176.300 -0.019 0.000 1.072 124 R CA 0.333 56.419 56.100 -0.024 0.000 0.990 124 R CB 0.083 30.369 30.300 -0.023 0.000 0.889 124 R HN 0.039 nan 8.270 nan 0.000 0.452 125 R N 0.000 120.485 120.500 -0.024 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 125 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 125 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535