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_C DATA FIRST_RESID 9 DATA SEQUENCE RPHERLDAWR DSMELVEMIY RLTEVFPDQE RYGLTAQLRR AAVSIPSNIA DATA SEQUENCE EGAARXXXXD YSRFLSIARG SLSELDTQVQ IAARLGYSRS EDDQSVRRQV DATA SEQUENCE DLVFAKLTAL MNAL 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 0.000 175.982 176.300 -0.530 0.000 0.893 9 R CA 0.000 55.849 56.100 -0.418 0.000 0.921 9 R CB 0.000 30.024 30.300 -0.459 0.000 0.687 10 P HA -0.173 nan 4.420 nan 0.000 0.222 10 P C 1.069 178.197 177.300 -0.286 0.000 1.153 10 P CA 1.157 64.109 63.100 -0.247 0.000 0.798 10 P CB 0.033 31.662 31.700 -0.117 0.000 0.796 11 H N 0.809 119.716 119.070 -0.270 0.000 2.422 11 H HA -0.019 4.537 4.556 -0.000 0.000 0.298 11 H C 1.183 176.245 175.328 -0.443 0.000 1.098 11 H CA 0.966 56.826 56.048 -0.313 0.000 1.315 11 H CB -0.892 28.633 29.762 -0.395 0.000 1.382 11 H HN 0.229 nan 8.280 nan 0.000 0.523 12 E N 0.995 120.664 120.200 -0.885 0.000 2.409 12 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 12 E C 1.998 178.473 176.600 -0.209 0.000 1.024 12 E CA 0.209 56.141 56.400 -0.779 0.000 0.861 12 E CB 0.020 29.214 29.700 -0.843 0.000 0.788 12 E HN 0.565 nan 8.360 nan 0.000 0.521 13 R N 0.182 120.587 120.500 -0.160 0.000 2.276 13 R HA 0.123 4.463 4.340 -0.000 0.000 0.196 13 R C 0.423 176.747 176.300 0.039 0.000 0.961 13 R CA 0.058 56.134 56.100 -0.041 0.000 1.024 13 R CB 0.149 30.415 30.300 -0.058 0.000 0.940 13 R HN 0.056 nan 8.270 nan 0.000 0.480 14 L N 1.518 122.790 121.223 0.082 0.000 2.331 14 L HA 0.045 4.385 4.340 -0.000 0.000 0.278 14 L C 0.838 177.822 176.870 0.189 0.000 1.106 14 L CA -0.401 54.522 54.840 0.139 0.000 0.824 14 L CB 0.977 43.143 42.059 0.179 0.000 1.142 14 L HN -0.046 nan 8.230 nan 0.000 0.443 15 D N 2.393 122.872 120.400 0.131 0.000 2.158 15 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 15 D C 1.941 178.321 176.300 0.134 0.000 0.995 15 D CA 1.742 55.812 54.000 0.117 0.000 0.846 15 D CB 0.200 41.043 40.800 0.073 0.000 0.941 15 D HN 0.736 nan 8.370 nan 0.000 0.456 16 A N -0.188 122.718 122.820 0.143 0.000 1.902 16 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 16 A C 2.180 179.870 177.584 0.177 0.000 1.181 16 A CA 1.447 53.565 52.037 0.135 0.000 0.623 16 A CB -1.121 17.953 19.000 0.124 0.000 0.818 16 A HN 0.428 nan 8.150 nan 0.000 0.443 17 W N 0.479 121.818 121.300 0.066 0.000 2.378 17 W HA -0.113 4.547 4.660 -0.001 0.000 0.313 17 W C 2.423 178.977 176.519 0.058 0.000 1.197 17 W CA 1.803 59.191 57.345 0.072 0.000 1.304 17 W CB -0.195 29.336 29.460 0.119 0.000 1.148 17 W HN 0.208 nan 8.180 nan 0.000 0.494 18 R N 0.121 120.824 120.500 0.337 0.000 2.112 18 R HA -0.225 4.114 4.340 -0.000 0.000 0.242 18 R C 1.681 177.941 176.300 -0.067 0.000 1.137 18 R CA 2.193 58.366 56.100 0.122 0.000 0.944 18 R CB -0.840 29.580 30.300 0.199 0.000 0.857 18 R HN 0.201 nan 8.270 nan 0.000 0.435 19 D N -0.325 120.070 120.400 -0.008 0.000 2.183 19 D HA -0.044 4.595 4.640 -0.000 0.000 0.203 19 D C 1.917 178.174 176.300 -0.071 0.000 0.969 19 D CA 0.807 54.791 54.000 -0.026 0.000 0.842 19 D CB -0.215 40.595 40.800 0.017 0.000 0.957 19 D HN 0.034 nan 8.370 nan 0.000 0.484 20 S N 0.353 115.991 115.700 -0.103 0.000 2.359 20 S HA -0.151 4.319 4.470 -0.000 0.000 0.222 20 S C 1.958 176.424 174.600 -0.223 0.000 1.038 20 S CA 1.012 59.127 58.200 -0.143 0.000 1.051 20 S CB -0.091 63.000 63.200 -0.182 0.000 0.944 20 S HN 0.238 nan 8.310 nan 0.000 0.433 21 M N 0.628 119.982 119.600 -0.409 0.000 2.175 21 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 21 M C 2.232 178.388 176.300 -0.240 0.000 1.063 21 M CA 1.261 56.302 55.300 -0.431 0.000 1.119 21 M CB -1.227 30.918 32.600 -0.758 0.000 1.377 21 M HN 0.273 nan 8.290 nan 0.000 0.415 22 E N 0.980 121.070 120.200 -0.184 0.000 2.085 22 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 22 E C 1.883 178.443 176.600 -0.067 0.000 0.994 22 E CA 1.159 57.499 56.400 -0.100 0.000 0.801 22 E CB -0.260 29.401 29.700 -0.064 0.000 0.743 22 E HN 0.300 nan 8.360 nan 0.000 0.453 23 L N -0.333 120.853 121.223 -0.061 0.000 2.046 23 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 23 L C 2.169 179.030 176.870 -0.014 0.000 1.077 23 L CA 1.418 56.241 54.840 -0.028 0.000 0.747 23 L CB -0.590 41.458 42.059 -0.018 0.000 0.896 23 L HN 0.095 nan 8.230 nan 0.000 0.432 24 V N -0.008 119.885 119.914 -0.035 0.000 2.282 24 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 24 V C 2.552 178.690 176.094 0.073 0.000 1.057 24 V CA 2.284 64.596 62.300 0.020 0.000 1.032 24 V CB -0.763 31.033 31.823 -0.044 0.000 0.645 24 V HN 0.536 nan 8.190 nan 0.000 0.447 25 E N -0.788 119.398 120.200 -0.024 0.000 2.110 25 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 25 E C 2.171 178.794 176.600 0.038 0.000 0.988 25 E CA 1.471 57.859 56.400 -0.019 0.000 0.804 25 E CB -0.214 29.449 29.700 -0.063 0.000 0.745 25 E HN 0.521 nan 8.360 nan 0.000 0.458 26 M N 0.457 120.067 119.600 0.017 0.000 2.159 26 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 26 M C 1.929 178.235 176.300 0.011 0.000 1.063 26 M CA 1.127 56.434 55.300 0.012 0.000 1.110 26 M CB 0.141 32.743 32.600 0.004 0.000 1.374 26 M HN 0.091 nan 8.290 nan 0.000 0.411 27 I N -1.042 119.542 120.570 0.023 0.000 2.353 27 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 27 I C 2.031 178.089 176.117 -0.099 0.000 1.119 27 I CA 1.544 62.821 61.300 -0.038 0.000 1.417 27 I CB -1.358 36.631 38.000 -0.019 0.000 1.078 27 I HN 0.277 nan 8.210 nan 0.000 0.421 28 Y N 1.195 121.424 120.300 -0.118 0.000 2.145 28 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 28 Y C 2.916 178.738 175.900 -0.129 0.000 1.145 28 Y CA 1.909 59.936 58.100 -0.122 0.000 1.148 28 Y CB -0.562 37.847 38.460 -0.085 0.000 0.981 28 Y HN 0.102 nan 8.280 nan 0.000 0.507 29 R N 0.248 120.778 120.500 0.050 0.000 2.083 29 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 29 R C 2.217 178.480 176.300 -0.061 0.000 1.137 29 R CA 1.752 57.851 56.100 -0.002 0.000 0.951 29 R CB -0.786 29.521 30.300 0.011 0.000 0.851 29 R HN 0.380 nan 8.270 nan 0.000 0.434 30 L N 1.009 122.177 121.223 -0.093 0.000 2.081 30 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 30 L C 2.048 178.705 176.870 -0.356 0.000 1.080 30 L CA 2.503 57.269 54.840 -0.124 0.000 0.754 30 L CB -0.346 41.651 42.059 -0.103 0.000 0.893 30 L HN 0.530 nan 8.230 nan 0.000 0.433 31 T N -4.224 109.971 114.554 -0.598 0.000 3.069 31 T HA 0.016 4.366 4.350 -0.000 0.000 0.252 31 T C 1.467 175.900 174.700 -0.446 0.000 1.053 31 T CA 0.314 61.776 62.100 -1.064 0.000 0.964 31 T CB -0.326 67.918 68.868 -1.041 0.000 1.005 31 T HN 0.658 nan 8.240 nan 0.000 0.532 32 E N 2.023 122.087 120.200 -0.227 0.000 2.268 32 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 32 E C 1.753 178.333 176.600 -0.034 0.000 0.995 32 E CA 1.324 57.662 56.400 -0.104 0.000 0.836 32 E CB -0.355 29.315 29.700 -0.049 0.000 0.763 32 E HN 0.580 nan 8.360 nan 0.000 0.491 33 V N -1.791 118.139 119.914 0.026 0.000 3.376 33 V HA 0.289 4.409 4.120 -0.000 0.000 0.313 33 V C 0.162 176.370 176.094 0.191 0.000 1.393 33 V CA -0.714 61.638 62.300 0.086 0.000 1.125 33 V CB -0.983 30.890 31.823 0.084 0.000 1.037 33 V HN -0.090 nan 8.190 nan 0.000 0.440 34 F N 2.264 122.140 119.950 -0.124 0.000 2.496 34 F HA 0.542 5.069 4.527 -0.000 0.000 0.344 34 F C -1.590 174.035 175.800 -0.290 0.000 1.155 34 F CA -2.645 55.221 58.000 -0.223 0.000 1.302 34 F CB -0.365 38.514 39.000 -0.202 0.000 1.159 34 F HN 0.098 nan 8.300 nan 0.000 0.595 35 P HA -0.008 nan 4.420 nan 0.000 0.265 35 P C 0.403 177.595 177.300 -0.181 0.000 1.187 35 P CA 0.146 63.075 63.100 -0.285 0.000 0.766 35 P CB 0.577 32.012 31.700 -0.440 0.000 0.820 36 D N 1.736 122.057 120.400 -0.131 0.000 2.133 36 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 36 D C 1.846 178.069 176.300 -0.128 0.000 0.997 36 D CA 1.343 55.270 54.000 -0.121 0.000 0.840 36 D CB -0.139 40.609 40.800 -0.087 0.000 0.947 36 D HN 0.535 nan 8.370 nan 0.000 0.452 37 Q N 0.444 120.181 119.800 -0.105 0.000 2.364 37 Q HA -0.134 4.206 4.340 -0.000 0.000 0.209 37 Q C 0.892 176.852 176.000 -0.067 0.000 0.977 37 Q CA 0.928 56.690 55.803 -0.070 0.000 0.885 37 Q CB -0.227 28.484 28.738 -0.045 0.000 0.941 37 Q HN 0.253 nan 8.270 nan 0.000 0.464 38 E N 0.998 121.135 120.200 -0.106 0.000 2.444 38 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 38 E C 1.425 177.975 176.600 -0.083 0.000 1.041 38 E CA -0.127 56.237 56.400 -0.061 0.000 0.883 38 E CB 0.127 29.782 29.700 -0.075 0.000 1.024 38 E HN 0.381 nan 8.360 nan 0.000 0.470 39 R N -0.249 120.125 120.500 -0.209 0.000 2.193 39 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 39 R C 0.565 176.592 176.300 -0.455 0.000 1.110 39 R CA 1.347 57.195 56.100 -0.420 0.000 0.988 39 R CB 0.158 30.055 30.300 -0.671 0.000 0.871 39 R HN 0.073 nan 8.270 nan 0.000 0.458 40 Y N -1.562 118.736 120.300 -0.002 0.000 2.563 40 Y HA 0.419 4.968 4.550 -0.000 0.000 0.250 40 Y C 0.457 176.363 175.900 0.009 0.000 1.126 40 Y CA 0.067 58.167 58.100 -0.001 0.000 1.231 40 Y CB 1.364 39.824 38.460 -0.001 0.000 1.288 40 Y HN 0.202 nan 8.280 nan 0.000 0.537 41 G N -0.001 108.882 108.800 0.138 0.000 2.570 41 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.686 41 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.686 41 G C 0.172 175.124 174.900 0.086 0.000 1.257 41 G CA -0.351 44.798 45.100 0.083 0.000 0.846 41 G HN 0.166 nan 8.290 nan 0.000 0.627 42 L N 0.543 121.835 121.223 0.115 0.000 2.141 42 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 42 L C 3.302 180.256 176.870 0.140 0.000 1.094 42 L CA 2.900 57.839 54.840 0.165 0.000 0.763 42 L CB -0.440 41.785 42.059 0.276 0.000 0.908 42 L HN 1.070 nan 8.230 nan 0.000 0.437 43 T N -2.436 112.175 114.554 0.094 0.000 2.777 43 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 43 T C 1.872 176.494 174.700 -0.130 0.000 1.040 43 T CA 1.114 63.161 62.100 -0.088 0.000 1.141 43 T CB -0.257 68.501 68.868 -0.184 0.000 0.868 43 T HN 0.350 nan 8.240 nan 0.000 0.444 44 A N 1.506 124.294 122.820 -0.052 0.000 1.877 44 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 44 A C 2.580 180.163 177.584 -0.002 0.000 1.186 44 A CA 1.617 53.650 52.037 -0.008 0.000 0.620 44 A CB -0.793 18.276 19.000 0.115 0.000 0.822 44 A HN 0.525 nan 8.150 nan 0.000 0.443 45 Q N -0.312 119.503 119.800 0.025 0.000 2.124 45 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 45 Q C 2.165 178.172 176.000 0.012 0.000 0.977 45 Q CA 1.243 57.064 55.803 0.030 0.000 0.850 45 Q CB -0.538 28.229 28.738 0.048 0.000 0.901 45 Q HN 0.715 nan 8.270 nan 0.000 0.429 46 L N 0.091 121.310 121.223 -0.006 0.000 2.083 46 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 46 L C 2.565 179.395 176.870 -0.067 0.000 1.083 46 L CA 1.173 55.995 54.840 -0.030 0.000 0.752 46 L CB -0.250 41.779 42.059 -0.051 0.000 0.899 46 L HN 0.145 nan 8.230 nan 0.000 0.433 47 R N -0.474 119.948 120.500 -0.131 0.000 2.092 47 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 47 R C 2.410 178.717 176.300 0.013 0.000 1.119 47 R CA 1.103 57.123 56.100 -0.133 0.000 0.970 47 R CB -0.251 29.838 30.300 -0.353 0.000 0.864 47 R HN 0.287 nan 8.270 nan 0.000 0.440 48 R N 0.364 120.872 120.500 0.014 0.000 2.075 48 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 48 R C 2.351 178.676 176.300 0.041 0.000 1.126 48 R CA 1.322 57.447 56.100 0.042 0.000 0.963 48 R CB -0.299 30.024 30.300 0.039 0.000 0.858 48 R HN 0.200 nan 8.270 nan 0.000 0.435 49 A N 1.091 123.930 122.820 0.032 0.000 1.877 49 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 49 A C 2.334 179.940 177.584 0.037 0.000 1.186 49 A CA 1.794 53.852 52.037 0.035 0.000 0.620 49 A CB -0.816 18.202 19.000 0.031 0.000 0.822 49 A HN 0.411 nan 8.150 nan 0.000 0.443 50 A N -0.555 122.285 122.820 0.033 0.000 1.851 50 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 50 A C 2.223 179.825 177.584 0.031 0.000 1.195 50 A CA 1.938 53.995 52.037 0.033 0.000 0.622 50 A CB -1.227 17.800 19.000 0.044 0.000 0.831 50 A HN 0.474 nan 8.150 nan 0.000 0.444 51 V N 0.187 120.132 119.914 0.051 0.000 2.380 51 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 51 V C 2.884 178.998 176.094 0.034 0.000 1.063 51 V CA 2.460 64.784 62.300 0.040 0.000 1.055 51 V CB -0.835 31.028 31.823 0.067 0.000 0.657 51 V HN 0.748 nan 8.190 nan 0.000 0.455 52 S N -0.386 115.341 115.700 0.045 0.000 2.383 52 S HA -0.211 4.258 4.470 -0.000 0.000 0.229 52 S C 1.823 176.458 174.600 0.057 0.000 1.030 52 S CA 1.975 60.207 58.200 0.054 0.000 1.002 52 S CB -0.387 62.847 63.200 0.058 0.000 0.829 52 S HN 0.496 nan 8.310 nan 0.000 0.467 53 I N 2.879 123.475 120.570 0.044 0.000 2.076 53 I HA -0.108 4.062 4.170 -0.000 0.000 0.237 53 I C -0.615 175.532 176.117 0.049 0.000 1.059 53 I CA 1.494 62.823 61.300 0.049 0.000 1.317 53 I CB -1.250 36.773 38.000 0.037 0.000 1.037 53 I HN 0.302 nan 8.210 nan 0.000 0.398 54 P HA -0.108 nan 4.420 nan 0.000 0.216 54 P C 1.706 179.080 177.300 0.123 0.000 1.150 54 P CA 1.592 64.695 63.100 0.006 0.000 0.837 54 P CB -0.081 31.454 31.700 -0.275 0.000 0.786 55 S N -0.146 115.592 115.700 0.064 0.000 2.359 55 S HA -0.141 4.328 4.470 -0.000 0.000 0.224 55 S C 1.909 176.511 174.600 0.003 0.000 1.035 55 S CA 1.292 59.513 58.200 0.035 0.000 1.018 55 S CB -0.893 62.329 63.200 0.036 0.000 0.876 55 S HN 0.260 nan 8.310 nan 0.000 0.448 56 N N 1.017 119.755 118.700 0.064 0.000 2.216 56 N HA 0.088 4.828 4.740 -0.000 0.000 0.183 56 N C 1.734 177.293 175.510 0.082 0.000 1.017 56 N CA 0.826 53.946 53.050 0.115 0.000 0.861 56 N CB -0.247 38.365 38.487 0.209 0.000 0.986 56 N HN 0.372 nan 8.380 nan 0.000 0.428 57 I N 1.462 122.098 120.570 0.109 0.000 2.179 57 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 57 I C 2.483 178.591 176.117 -0.015 0.000 1.088 57 I CA 0.877 62.261 61.300 0.139 0.000 1.357 57 I CB -0.328 37.814 38.000 0.236 0.000 1.051 57 I HN 0.038 nan 8.210 nan 0.000 0.409 58 A N 0.503 123.236 122.820 -0.145 0.000 1.865 58 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 58 A C 2.228 179.547 177.584 -0.441 0.000 1.191 58 A CA 2.158 53.842 52.037 -0.588 0.000 0.623 58 A CB -0.660 17.863 19.000 -0.795 0.000 0.826 58 A HN 0.371 nan 8.150 nan 0.000 0.444 59 E N 0.085 120.043 120.200 -0.404 0.000 2.209 59 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 59 E C 1.924 178.078 176.600 -0.742 0.000 0.993 59 E CA 1.314 57.352 56.400 -0.605 0.000 0.819 59 E CB -0.805 28.419 29.700 -0.793 0.000 0.745 59 E HN 0.468 nan 8.360 nan 0.000 0.477 60 G N 0.314 108.809 108.800 -0.509 0.000 2.434 60 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 60 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 60 G C 1.701 175.951 174.900 -1.084 0.000 1.202 60 G CA 1.178 46.011 45.100 -0.444 0.000 0.788 60 G HN 0.426 nan 8.290 nan 0.000 0.539 61 A N 0.863 123.135 122.820 -0.913 0.000 2.076 61 A HA 0.279 4.599 4.320 -0.000 0.000 0.220 61 A C 2.475 179.764 177.584 -0.491 0.000 1.160 61 A CA 1.972 53.516 52.037 -0.822 0.000 0.653 61 A CB -0.482 18.406 19.000 -0.187 0.000 0.801 61 A HN 0.889 nan 8.150 nan 0.000 0.455 62 A N -1.158 121.427 122.820 -0.392 0.000 2.276 62 A HA 0.370 4.689 4.320 -0.000 0.000 0.212 62 A C 1.014 178.468 177.584 -0.217 0.000 1.230 62 A CA 0.134 52.025 52.037 -0.243 0.000 0.844 62 A CB -0.077 18.801 19.000 -0.203 0.000 0.860 62 A HN 0.541 nan 8.150 nan 0.000 0.486 69 Y N 2.764 123.174 120.300 0.183 0.000 2.014 69 Y HA -0.208 4.341 4.550 -0.000 0.000 0.272 69 Y C 2.392 178.385 175.900 0.156 0.000 1.164 69 Y CA 2.417 60.623 58.100 0.178 0.000 1.114 69 Y CB -0.815 37.700 38.460 0.091 0.000 0.961 69 Y HN -0.077 nan 8.280 nan 0.000 0.489 70 S N -0.011 115.841 115.700 0.254 0.000 2.407 70 S HA -0.260 4.210 4.470 -0.000 0.000 0.235 70 S C 2.178 176.839 174.600 0.101 0.000 1.036 70 S CA 1.576 59.830 58.200 0.089 0.000 1.013 70 S CB -0.351 62.860 63.200 0.019 0.000 0.820 70 S HN 0.428 nan 8.310 nan 0.000 0.476 71 R N -0.643 119.915 120.500 0.096 0.000 2.093 71 R HA 0.044 4.383 4.340 -0.000 0.000 0.224 71 R C 1.694 177.956 176.300 -0.063 0.000 1.101 71 R CA 0.893 56.977 56.100 -0.026 0.000 0.979 71 R CB -0.204 30.022 30.300 -0.124 0.000 0.877 71 R HN 0.392 nan 8.270 nan 0.000 0.441 72 F N 0.384 120.391 119.950 0.095 0.000 2.259 72 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 72 F C 1.957 177.815 175.800 0.096 0.000 1.088 72 F CA 0.579 58.628 58.000 0.082 0.000 1.358 72 F CB -0.142 38.898 39.000 0.066 0.000 1.040 72 F HN 0.003 nan 8.300 nan 0.000 0.505 73 L N -0.468 120.934 121.223 0.298 0.000 2.046 73 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 73 L C 2.726 179.664 176.870 0.113 0.000 1.077 73 L CA 1.874 56.830 54.840 0.194 0.000 0.747 73 L CB -1.607 40.541 42.059 0.148 0.000 0.896 73 L HN 0.188 nan 8.230 nan 0.000 0.432 74 S N -0.675 115.072 115.700 0.077 0.000 2.383 74 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 74 S C 2.083 176.710 174.600 0.046 0.000 1.030 74 S CA 1.220 59.446 58.200 0.044 0.000 1.002 74 S CB -0.267 62.942 63.200 0.015 0.000 0.829 74 S HN 0.390 nan 8.310 nan 0.000 0.467 75 I N 1.508 122.105 120.570 0.045 0.000 2.315 75 I HA -0.086 4.084 4.170 -0.000 0.000 0.248 75 I C 2.899 179.067 176.117 0.085 0.000 1.117 75 I CA 0.972 62.301 61.300 0.049 0.000 1.404 75 I CB -0.585 37.434 38.000 0.032 0.000 1.071 75 I HN 0.412 nan 8.210 nan 0.000 0.419 76 A N 0.867 123.756 122.820 0.115 0.000 1.877 76 A HA -0.248 4.071 4.320 -0.000 0.000 0.216 76 A C 2.422 180.064 177.584 0.097 0.000 1.186 76 A CA 1.773 53.876 52.037 0.111 0.000 0.620 76 A CB -0.651 18.426 19.000 0.128 0.000 0.822 76 A HN 0.307 nan 8.150 nan 0.000 0.443 77 R N -0.604 119.954 120.500 0.096 0.000 2.105 77 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 77 R C 2.230 178.596 176.300 0.110 0.000 1.135 77 R CA 1.499 57.669 56.100 0.116 0.000 0.967 77 R CB -0.685 29.681 30.300 0.110 0.000 0.861 77 R HN 0.498 nan 8.270 nan 0.000 0.442 78 G N -0.624 108.225 108.800 0.082 0.000 2.459 78 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.217 78 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.217 78 G C 1.390 176.326 174.900 0.061 0.000 1.183 78 G CA 1.086 46.224 45.100 0.064 0.000 0.776 78 G HN 0.379 nan 8.290 nan 0.000 0.552 79 S N 0.330 116.068 115.700 0.063 0.000 2.402 79 S HA -0.069 4.400 4.470 -0.000 0.000 0.229 79 S C 2.126 176.760 174.600 0.058 0.000 1.021 79 S CA 0.979 59.213 58.200 0.056 0.000 0.974 79 S CB -0.217 63.018 63.200 0.058 0.000 0.800 79 S HN 0.237 nan 8.310 nan 0.000 0.484 80 L N 2.523 123.790 121.223 0.073 0.000 2.046 80 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 80 L C 2.475 179.383 176.870 0.063 0.000 1.077 80 L CA 2.005 56.892 54.840 0.079 0.000 0.747 80 L CB -1.000 41.130 42.059 0.119 0.000 0.896 80 L HN 0.413 nan 8.230 nan 0.000 0.432 81 S N -1.376 114.362 115.700 0.064 0.000 2.382 81 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 81 S C 1.838 176.452 174.600 0.023 0.000 1.027 81 S CA 1.378 59.598 58.200 0.033 0.000 0.991 81 S CB -0.647 62.575 63.200 0.036 0.000 0.823 81 S HN 0.631 nan 8.310 nan 0.000 0.469 82 E N 0.615 120.834 120.200 0.032 0.000 2.072 82 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 82 E C 2.039 178.657 176.600 0.029 0.000 0.985 82 E CA 1.047 57.464 56.400 0.028 0.000 0.801 82 E CB -0.301 29.418 29.700 0.032 0.000 0.750 82 E HN 0.407 nan 8.360 nan 0.000 0.452 83 L N 1.836 123.078 121.223 0.032 0.000 1.970 83 L HA -0.243 4.096 4.340 -0.000 0.000 0.212 83 L C 1.965 178.852 176.870 0.028 0.000 1.071 83 L CA 2.338 57.197 54.840 0.032 0.000 0.751 83 L CB -0.719 41.360 42.059 0.032 0.000 0.889 83 L HN 0.064 nan 8.230 nan 0.000 0.432 84 D N -1.624 118.788 120.400 0.021 0.000 2.116 84 D HA -0.273 4.367 4.640 -0.000 0.000 0.193 84 D C 2.181 178.483 176.300 0.004 0.000 0.998 84 D CA 2.040 56.044 54.000 0.007 0.000 0.836 84 D CB -0.212 40.579 40.800 -0.014 0.000 0.951 84 D HN 0.538 nan 8.370 nan 0.000 0.449 85 T N -1.816 112.740 114.554 0.003 0.000 2.867 85 T HA -0.171 4.178 4.350 -0.000 0.000 0.268 85 T C 1.960 176.667 174.700 0.011 0.000 1.057 85 T CA 1.551 63.651 62.100 0.000 0.000 1.136 85 T CB -0.326 68.539 68.868 -0.004 0.000 0.874 85 T HN 0.245 nan 8.240 nan 0.000 0.466 86 Q N 0.009 119.826 119.800 0.028 0.000 2.083 86 Q HA 0.017 4.357 4.340 -0.000 0.000 0.198 86 Q C 2.613 178.659 176.000 0.076 0.000 0.969 86 Q CA 1.380 57.213 55.803 0.051 0.000 0.838 86 Q CB -0.190 28.587 28.738 0.064 0.000 0.900 86 Q HN 0.438 nan 8.270 nan 0.000 0.436 87 V N 1.232 121.190 119.914 0.074 0.000 2.332 87 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 87 V C 2.121 178.248 176.094 0.056 0.000 1.055 87 V CA 1.932 64.288 62.300 0.094 0.000 1.038 87 V CB -0.534 31.328 31.823 0.065 0.000 0.651 87 V HN 0.406 nan 8.190 nan 0.000 0.450 88 Q N -1.005 118.806 119.800 0.018 0.000 2.123 88 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 88 Q C 2.340 178.316 176.000 -0.040 0.000 0.966 88 Q CA 1.171 56.968 55.803 -0.011 0.000 0.845 88 Q CB -0.126 28.601 28.738 -0.019 0.000 0.907 88 Q HN 0.478 nan 8.270 nan 0.000 0.439 89 I N 0.946 121.492 120.570 -0.040 0.000 2.208 89 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 89 I C 2.362 178.380 176.117 -0.166 0.000 1.097 89 I CA 1.325 62.575 61.300 -0.085 0.000 1.363 89 I CB -1.552 36.414 38.000 -0.057 0.000 1.051 89 I HN 0.104 nan 8.210 nan 0.000 0.413 90 A N 0.817 123.570 122.820 -0.112 0.000 1.933 90 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 90 A C 2.566 179.981 177.584 -0.282 0.000 1.175 90 A CA 2.028 53.930 52.037 -0.226 0.000 0.628 90 A CB -0.741 18.293 19.000 0.056 0.000 0.814 90 A HN 0.419 nan 8.150 nan 0.000 0.444 91 A N -0.289 122.456 122.820 -0.126 0.000 1.930 91 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 91 A C 2.212 179.706 177.584 -0.150 0.000 1.175 91 A CA 1.479 53.455 52.037 -0.102 0.000 0.627 91 A CB -0.390 18.586 19.000 -0.039 0.000 0.815 91 A HN 0.534 nan 8.150 nan 0.000 0.443 92 R N -0.489 119.914 120.500 -0.161 0.000 2.115 92 R HA 0.085 4.424 4.340 -0.000 0.000 0.230 92 R C 1.641 177.807 176.300 -0.223 0.000 1.111 92 R CA 1.073 57.080 56.100 -0.155 0.000 0.976 92 R CB -0.337 29.891 30.300 -0.120 0.000 0.870 92 R HN 0.486 nan 8.270 nan 0.000 0.445 93 L N -0.726 120.268 121.223 -0.381 0.000 2.492 93 L HA 0.166 4.505 4.340 -0.000 0.000 0.223 93 L C 0.988 177.553 176.870 -0.508 0.000 1.132 93 L CA 0.502 55.010 54.840 -0.554 0.000 0.850 93 L CB 0.032 41.485 42.059 -1.010 0.000 0.966 93 L HN 0.472 nan 8.230 nan 0.000 0.454 94 G N -1.146 107.437 108.800 -0.362 0.000 2.142 94 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.225 94 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.225 94 G C 0.251 175.132 174.900 -0.032 0.000 1.015 94 G CA -0.080 44.926 45.100 -0.156 0.000 0.716 94 G HN 0.198 nan 8.290 nan 0.000 0.508 95 Y N 1.081 121.213 120.300 -0.279 0.000 2.503 95 Y HA 0.303 4.853 4.550 -0.000 0.000 0.278 95 Y C 1.886 177.626 175.900 -0.266 0.000 1.111 95 Y CA -0.004 57.818 58.100 -0.463 0.000 1.270 95 Y CB -0.015 37.769 38.460 -1.126 0.000 1.063 95 Y HN 0.571 nan 8.280 nan 0.000 0.548 96 S N 0.830 116.555 115.700 0.042 0.000 2.501 96 S HA 0.555 5.025 4.470 -0.000 0.000 0.301 96 S C -0.254 174.406 174.600 0.100 0.000 1.096 96 S CA -1.118 57.186 58.200 0.173 0.000 1.063 96 S CB 1.830 65.162 63.200 0.220 0.000 1.042 96 S HN 0.156 nan 8.310 nan 0.000 0.494 97 R N 1.382 121.947 120.500 0.108 0.000 2.638 97 R HA 0.081 4.421 4.340 -0.000 0.000 0.268 97 R C 1.086 177.416 176.300 0.051 0.000 1.006 97 R CA 0.001 56.141 56.100 0.066 0.000 1.088 97 R CB 0.066 30.403 30.300 0.061 0.000 0.950 97 R HN 0.772 nan 8.270 nan 0.000 0.419 98 S N 1.305 117.024 115.700 0.032 0.000 2.423 98 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 98 S C 1.596 176.209 174.600 0.022 0.000 1.014 98 S CA 1.458 59.670 58.200 0.021 0.000 0.965 98 S CB 0.066 63.273 63.200 0.011 0.000 0.785 98 S HN 0.721 nan 8.310 nan 0.000 0.495 99 E N 0.145 120.360 120.200 0.025 0.000 2.216 99 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 99 E C 0.861 177.478 176.600 0.027 0.000 0.973 99 E CA 0.842 57.255 56.400 0.022 0.000 0.851 99 E CB -0.594 29.118 29.700 0.019 0.000 0.804 99 E HN 0.350 nan 8.360 nan 0.000 0.477 100 D N 1.786 122.209 120.400 0.037 0.000 2.144 100 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 100 D C 1.568 177.896 176.300 0.046 0.000 0.978 100 D CA 1.543 55.569 54.000 0.043 0.000 0.833 100 D CB -0.309 40.526 40.800 0.058 0.000 0.961 100 D HN 0.236 nan 8.370 nan 0.000 0.470 101 D N -0.097 120.335 120.400 0.053 0.000 2.116 101 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 101 D C 1.843 178.162 176.300 0.031 0.000 0.998 101 D CA 1.163 55.193 54.000 0.050 0.000 0.836 101 D CB 0.065 40.891 40.800 0.042 0.000 0.951 101 D HN -0.013 nan 8.370 nan 0.000 0.449 102 Q N -0.238 119.576 119.800 0.023 0.000 2.167 102 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 102 Q C 2.334 178.344 176.000 0.017 0.000 0.970 102 Q CA 0.665 56.478 55.803 0.016 0.000 0.855 102 Q CB -0.073 28.672 28.738 0.012 0.000 0.911 102 Q HN 0.257 nan 8.270 nan 0.000 0.438 103 S N -0.080 115.632 115.700 0.020 0.000 2.368 103 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 103 S C 2.055 176.666 174.600 0.019 0.000 1.030 103 S CA 0.930 59.141 58.200 0.019 0.000 0.999 103 S CB -0.026 63.185 63.200 0.018 0.000 0.844 103 S HN 0.146 nan 8.310 nan 0.000 0.459 104 V N 1.336 121.264 119.914 0.023 0.000 2.307 104 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 104 V C 2.428 178.534 176.094 0.021 0.000 1.045 104 V CA 1.715 64.028 62.300 0.022 0.000 1.024 104 V CB -0.549 31.291 31.823 0.028 0.000 0.651 104 V HN 0.304 nan 8.190 nan 0.000 0.449 105 R N 0.034 120.545 120.500 0.019 0.000 2.112 105 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 105 R C 2.495 178.804 176.300 0.015 0.000 1.137 105 R CA 2.143 58.250 56.100 0.011 0.000 0.944 105 R CB -0.315 29.988 30.300 0.006 0.000 0.857 105 R HN 0.386 nan 8.270 nan 0.000 0.435 106 R N -0.696 119.815 120.500 0.017 0.000 2.096 106 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 106 R C 2.394 178.713 176.300 0.031 0.000 1.127 106 R CA 1.805 57.919 56.100 0.023 0.000 0.968 106 R CB -0.208 30.104 30.300 0.020 0.000 0.861 106 R HN 0.227 nan 8.270 nan 0.000 0.440 107 Q N 0.230 120.046 119.800 0.028 0.000 2.079 107 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 107 Q C 1.924 177.950 176.000 0.044 0.000 0.974 107 Q CA 1.438 57.259 55.803 0.030 0.000 0.840 107 Q CB -0.079 28.671 28.738 0.019 0.000 0.898 107 Q HN 0.112 nan 8.270 nan 0.000 0.430 108 V N 1.371 121.310 119.914 0.042 0.000 2.252 108 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 108 V C 1.772 177.923 176.094 0.095 0.000 1.056 108 V CA 2.296 64.630 62.300 0.057 0.000 1.022 108 V CB -0.724 31.117 31.823 0.031 0.000 0.641 108 V HN 0.442 nan 8.190 nan 0.000 0.445 109 D N -0.489 119.954 120.400 0.071 0.000 2.149 109 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 109 D C 2.063 178.459 176.300 0.160 0.000 0.990 109 D CA 1.137 55.200 54.000 0.104 0.000 0.839 109 D CB -0.228 40.605 40.800 0.055 0.000 0.948 109 D HN 0.332 nan 8.370 nan 0.000 0.460 110 L N 0.378 121.664 121.223 0.105 0.000 2.023 110 L HA -0.137 4.202 4.340 -0.000 0.000 0.205 110 L C 2.343 179.268 176.870 0.092 0.000 1.073 110 L CA 0.868 55.760 54.840 0.087 0.000 0.745 110 L CB -0.265 41.828 42.059 0.056 0.000 0.900 110 L HN -0.069 nan 8.230 nan 0.000 0.435 111 V N 0.033 120.002 119.914 0.092 0.000 2.282 111 V HA -0.376 3.744 4.120 -0.000 0.000 0.249 111 V C 2.286 178.445 176.094 0.109 0.000 1.057 111 V CA 2.335 64.686 62.300 0.085 0.000 1.032 111 V CB -0.823 31.046 31.823 0.075 0.000 0.645 111 V HN 0.455 nan 8.190 nan 0.000 0.447 112 F N 1.457 121.420 119.950 0.021 0.000 2.091 112 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 112 F C 2.290 178.104 175.800 0.022 0.000 1.103 112 F CA 1.723 59.736 58.000 0.022 0.000 1.228 112 F CB -0.663 38.348 39.000 0.017 0.000 0.984 112 F HN 0.077 nan 8.300 nan 0.000 0.477 113 A N -0.013 122.824 122.820 0.028 0.000 1.883 113 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 113 A C 2.132 179.648 177.584 -0.114 0.000 1.186 113 A CA 2.065 54.062 52.037 -0.066 0.000 0.624 113 A CB -0.741 18.293 19.000 0.056 0.000 0.822 113 A HN 0.355 nan 8.150 nan 0.000 0.444 114 K N -0.277 120.095 120.400 -0.047 0.000 2.097 114 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 114 K C 1.810 178.378 176.600 -0.054 0.000 1.050 114 K CA 0.961 57.232 56.287 -0.027 0.000 0.938 114 K CB -0.539 31.973 32.500 0.020 0.000 0.718 114 K HN 0.510 nan 8.250 nan 0.000 0.442 115 L N 0.060 121.232 121.223 -0.085 0.000 2.017 115 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 115 L C 1.996 178.763 176.870 -0.171 0.000 1.073 115 L CA 1.527 56.311 54.840 -0.093 0.000 0.745 115 L CB -0.528 41.486 42.059 -0.076 0.000 0.894 115 L HN 0.219 nan 8.230 nan 0.000 0.432 116 T N -0.404 113.956 114.554 -0.323 0.000 2.821 116 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 116 T C 1.929 176.518 174.700 -0.185 0.000 1.046 116 T CA 1.084 62.986 62.100 -0.330 0.000 1.139 116 T CB -0.168 68.365 68.868 -0.557 0.000 0.871 116 T HN 0.439 nan 8.240 nan 0.000 0.454 117 A N 1.385 124.118 122.820 -0.144 0.000 1.845 117 A HA -0.020 4.299 4.320 -0.000 0.000 0.215 117 A C 2.224 179.760 177.584 -0.081 0.000 1.195 117 A CA 1.324 53.309 52.037 -0.088 0.000 0.616 117 A CB -0.953 18.013 19.000 -0.057 0.000 0.832 117 A HN 0.391 nan 8.150 nan 0.000 0.443 118 L N -1.187 119.990 121.223 -0.076 0.000 2.093 118 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 118 L C 2.556 179.343 176.870 -0.139 0.000 1.085 118 L CA 2.043 56.831 54.840 -0.086 0.000 0.755 118 L CB -0.348 41.683 42.059 -0.046 0.000 0.904 118 L HN 0.503 nan 8.230 nan 0.000 0.435 119 M N -1.144 118.381 119.600 -0.125 0.000 2.279 119 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 119 M C 1.730 177.962 176.300 -0.112 0.000 1.062 119 M CA 1.312 56.536 55.300 -0.126 0.000 1.099 119 M CB -0.141 32.400 32.600 -0.098 0.000 1.394 119 M HN 0.283 nan 8.290 nan 0.000 0.426 120 N N 0.460 119.101 118.700 -0.099 0.000 2.300 120 N HA 0.068 4.808 4.740 -0.000 0.000 0.179 120 N C 0.424 175.892 175.510 -0.070 0.000 1.016 120 N CA 0.940 53.945 53.050 -0.075 0.000 0.876 120 N CB -0.125 38.323 38.487 -0.065 0.000 0.979 120 N HN 0.262 nan 8.380 nan 0.000 0.432 121 A N 1.946 124.718 122.820 -0.081 0.000 3.052 121 A HA 0.246 4.566 4.320 -0.000 0.000 0.266 121 A C 0.679 178.206 177.584 -0.094 0.000 1.855 121 A CA -0.195 51.797 52.037 -0.075 0.000 1.473 121 A CB -1.370 17.587 19.000 -0.071 0.000 1.038 121 A HN 0.369 nan 8.150 nan 0.000 0.619 122 L N 0.000 121.177 121.223 -0.077 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 122 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502