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 1ocr_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHGSHETDEE FDARWVTYFN KPDIDAWELR KGMNTLVGYD LVPEPKIIDA DATA SEQUENCE ALRACRRLND FASAVRILEV VKDKAGPHKE IYPYVIQELR PTLNELGIST DATA SEQUENCE PEELGLDKV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.437 174.600 -0.272 0.000 1.055 1 S CA 0.000 58.040 58.200 -0.267 0.000 1.107 1 S CB 0.000 63.084 63.200 -0.194 0.000 0.593 2 H N 1.479 120.532 119.070 -0.029 0.000 2.818 2 H HA 0.601 5.157 4.556 -0.000 0.000 0.269 2 H C 1.025 176.339 175.328 -0.023 0.000 1.277 2 H CA 0.579 56.619 56.048 -0.014 0.000 1.290 2 H CB 0.296 30.065 29.762 0.012 0.000 1.479 2 H HN 1.235 nan 8.280 nan 0.000 0.507 3 G N 1.928 110.737 108.800 0.015 0.000 3.033 3 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.208 3 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.208 3 G C 0.432 175.271 174.900 -0.101 0.000 1.006 3 G CA -0.041 45.061 45.100 0.004 0.000 0.808 3 G HN 0.470 nan 8.290 nan 0.000 0.499 4 S N 2.105 117.676 115.700 -0.214 0.000 4.051 4 S HA 0.415 4.885 4.470 -0.000 0.000 0.215 4 S C -0.158 174.235 174.600 -0.346 0.000 1.289 4 S CA -0.236 57.839 58.200 -0.209 0.000 0.907 4 S CB -0.363 62.741 63.200 -0.160 0.000 1.603 4 S HN 0.373 nan 8.310 nan 0.000 0.453 5 H N 2.296 121.386 119.070 0.033 0.000 2.551 5 H HA 0.325 4.881 4.556 0.000 0.000 0.321 5 H C 0.119 175.467 175.328 0.033 0.000 1.028 5 H CA -0.700 55.369 56.048 0.035 0.000 1.215 5 H CB 0.828 30.607 29.762 0.028 0.000 1.414 5 H HN 0.664 nan 8.280 nan 0.000 0.480 6 E N 1.389 121.701 120.200 0.187 0.000 2.398 6 E HA 0.086 4.436 4.350 -0.000 0.000 0.263 6 E C 0.697 177.364 176.600 0.113 0.000 1.046 6 E CA -0.199 56.286 56.400 0.141 0.000 0.908 6 E CB 0.753 30.570 29.700 0.195 0.000 0.963 6 E HN 0.596 nan 8.360 nan 0.000 0.431 7 T N -0.561 114.046 114.554 0.089 0.000 2.788 7 T HA 0.041 4.391 4.350 -0.000 0.000 0.280 7 T C 0.593 175.340 174.700 0.079 0.000 0.984 7 T CA -0.749 61.386 62.100 0.059 0.000 0.972 7 T CB 0.753 69.651 68.868 0.050 0.000 1.039 7 T HN 0.270 nan 8.240 nan 0.000 0.530 8 D N 0.661 121.087 120.400 0.043 0.000 2.104 8 D HA -0.082 4.558 4.640 -0.000 0.000 0.194 8 D C 2.003 178.399 176.300 0.159 0.000 0.994 8 D CA 1.442 55.479 54.000 0.062 0.000 0.830 8 D CB -0.323 40.484 40.800 0.012 0.000 0.959 8 D HN 0.724 nan 8.370 nan 0.000 0.452 9 E N 1.008 121.275 120.200 0.112 0.000 2.118 9 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 9 E C 2.026 178.700 176.600 0.122 0.000 0.992 9 E CA 0.886 57.353 56.400 0.111 0.000 0.804 9 E CB -0.200 29.543 29.700 0.071 0.000 0.741 9 E HN 0.458 nan 8.360 nan 0.000 0.458 10 E N -0.271 120.000 120.200 0.119 0.000 2.047 10 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 10 E C 1.875 178.548 176.600 0.121 0.000 0.987 10 E CA 0.792 57.249 56.400 0.094 0.000 0.799 10 E CB -0.261 29.486 29.700 0.078 0.000 0.752 10 E HN 0.238 nan 8.360 nan 0.000 0.449 11 F N 2.601 122.574 119.950 0.038 0.000 2.095 11 F HA -0.258 4.269 4.527 0.000 0.000 0.298 11 F C 1.700 177.605 175.800 0.176 0.000 1.104 11 F CA 1.764 59.812 58.000 0.080 0.000 1.232 11 F CB -0.016 39.023 39.000 0.064 0.000 0.987 11 F HN -0.088 nan 8.300 nan 0.000 0.475 12 D N 0.628 121.222 120.400 0.324 0.000 2.084 12 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 12 D C 2.455 178.834 176.300 0.133 0.000 0.990 12 D CA 1.628 55.775 54.000 0.245 0.000 0.826 12 D CB -0.979 39.958 40.800 0.229 0.000 0.971 12 D HN 0.386 nan 8.370 nan 0.000 0.453 13 A N 1.179 124.051 122.820 0.087 0.000 1.892 13 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 13 A C 2.189 179.762 177.584 -0.018 0.000 1.188 13 A CA 2.174 54.237 52.037 0.044 0.000 0.631 13 A CB -0.729 18.288 19.000 0.029 0.000 0.822 13 A HN 0.199 nan 8.150 nan 0.000 0.447 14 R N -1.801 118.630 120.500 -0.115 0.000 2.105 14 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 14 R C 1.902 177.949 176.300 -0.422 0.000 1.135 14 R CA 1.981 57.902 56.100 -0.299 0.000 0.967 14 R CB -0.327 29.709 30.300 -0.441 0.000 0.861 14 R HN 0.723 nan 8.270 nan 0.000 0.442 15 W N -0.670 120.521 121.300 -0.182 0.000 2.494 15 W HA 0.013 4.673 4.660 -0.000 0.000 0.286 15 W C 2.088 178.655 176.519 0.080 0.000 1.218 15 W CA 0.138 57.404 57.345 -0.133 0.000 1.313 15 W CB -0.016 29.325 29.460 -0.199 0.000 1.105 15 W HN -0.140 nan 8.180 nan 0.000 0.561 16 V N 0.123 120.200 119.914 0.271 0.000 2.295 16 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 16 V C 2.103 178.305 176.094 0.181 0.000 1.049 16 V CA 2.451 64.899 62.300 0.246 0.000 1.024 16 V CB -1.373 30.545 31.823 0.159 0.000 0.648 16 V HN 0.149 nan 8.190 nan 0.000 0.447 17 T N -0.920 113.683 114.554 0.081 0.000 2.720 17 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 17 T C 1.729 176.433 174.700 0.007 0.000 1.037 17 T CA 2.196 64.311 62.100 0.024 0.000 1.144 17 T CB -0.422 68.427 68.868 -0.031 0.000 0.864 17 T HN 0.594 nan 8.240 nan 0.000 0.444 18 Y N 0.909 121.110 120.300 -0.165 0.000 2.128 18 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 18 Y C 1.756 177.551 175.900 -0.175 0.000 1.154 18 Y CA 1.397 59.332 58.100 -0.275 0.000 1.149 18 Y CB -0.435 37.694 38.460 -0.551 0.000 0.976 18 Y HN 0.167 nan 8.280 nan 0.000 0.505 19 F N 0.043 120.136 119.950 0.237 0.000 2.456 19 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 19 F C 1.878 177.701 175.800 0.038 0.000 1.104 19 F CA 0.786 58.876 58.000 0.151 0.000 1.435 19 F CB -0.526 38.619 39.000 0.242 0.000 1.078 19 F HN 0.096 nan 8.300 nan 0.000 0.546 20 N N 0.512 119.317 118.700 0.175 0.000 2.467 20 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 20 N C 0.585 176.113 175.510 0.029 0.000 1.106 20 N CA 0.243 53.351 53.050 0.096 0.000 0.892 20 N CB -0.155 38.380 38.487 0.080 0.000 0.969 20 N HN 0.172 nan 8.380 nan 0.000 0.454 21 K N 3.043 123.425 120.400 -0.030 0.000 2.437 21 K HA -0.019 4.301 4.320 -0.000 0.000 0.277 21 K C -1.393 175.191 176.600 -0.027 0.000 1.073 21 K CA -0.899 55.349 56.287 -0.064 0.000 1.105 21 K CB 1.031 33.438 32.500 -0.155 0.000 0.881 21 K HN 0.015 nan 8.250 nan 0.000 0.475 22 P HA -0.187 nan 4.420 nan 0.000 0.216 22 P C 0.050 177.351 177.300 0.001 0.000 1.150 22 P CA 1.415 64.516 63.100 0.002 0.000 0.837 22 P CB 0.067 31.767 31.700 -0.001 0.000 0.786 23 D N -0.640 119.752 120.400 -0.013 0.000 2.460 23 D HA 0.072 4.712 4.640 -0.000 0.000 0.229 23 D C 0.658 176.952 176.300 -0.011 0.000 1.170 23 D CA -0.690 53.304 54.000 -0.009 0.000 0.827 23 D CB -0.701 40.090 40.800 -0.015 0.000 0.973 23 D HN 0.233 nan 8.370 nan 0.000 0.496 24 I N 2.339 122.903 120.570 -0.011 0.000 2.618 24 I HA -0.051 4.120 4.170 -0.000 0.000 0.284 24 I C 0.052 176.196 176.117 0.046 0.000 1.146 24 I CA -0.256 61.038 61.300 -0.010 0.000 1.425 24 I CB 0.430 38.423 38.000 -0.012 0.000 1.383 24 I HN 0.005 nan 8.210 nan 0.000 0.562 25 D N 6.026 126.472 120.400 0.076 0.000 2.437 25 D HA 0.317 4.957 4.640 -0.000 0.000 0.259 25 D C 0.766 177.165 176.300 0.164 0.000 1.118 25 D CA -0.250 53.816 54.000 0.109 0.000 1.017 25 D CB 1.172 42.034 40.800 0.103 0.000 1.120 25 D HN 0.496 nan 8.370 nan 0.000 0.541 26 A N -0.179 122.738 122.820 0.162 0.000 1.908 26 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 26 A C 1.975 179.697 177.584 0.230 0.000 1.181 26 A CA 1.591 53.728 52.037 0.168 0.000 0.627 26 A CB -1.531 17.551 19.000 0.136 0.000 0.818 26 A HN 0.777 nan 8.150 nan 0.000 0.445 27 W N 0.926 122.268 121.300 0.069 0.000 2.338 27 W HA -0.212 4.448 4.660 0.000 0.000 0.304 27 W C 2.015 178.605 176.519 0.119 0.000 1.212 27 W CA 2.102 59.494 57.345 0.079 0.000 1.264 27 W CB -0.032 29.463 29.460 0.059 0.000 1.142 27 W HN 0.489 nan 8.180 nan 0.000 0.512 28 E N -0.202 120.300 120.200 0.503 0.000 2.208 28 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 28 E C 2.152 178.957 176.600 0.342 0.000 0.988 28 E CA 0.853 57.495 56.400 0.403 0.000 0.828 28 E CB -0.488 29.378 29.700 0.277 0.000 0.763 28 E HN 0.266 nan 8.360 nan 0.000 0.478 29 L N 1.280 122.679 121.223 0.293 0.000 2.072 29 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 29 L C 2.121 179.179 176.870 0.313 0.000 1.079 29 L CA 1.614 56.688 54.840 0.390 0.000 0.752 29 L CB -0.248 41.958 42.059 0.244 0.000 0.906 29 L HN 0.086 nan 8.230 nan 0.000 0.436 30 R N 0.093 120.665 120.500 0.119 0.000 2.062 30 R HA -0.217 4.123 4.340 -0.000 0.000 0.231 30 R C 2.248 178.507 176.300 -0.068 0.000 1.136 30 R CA 1.654 57.753 56.100 -0.001 0.000 0.948 30 R CB -0.334 29.912 30.300 -0.090 0.000 0.845 30 R HN 0.206 nan 8.270 nan 0.000 0.430 31 K N 0.612 120.877 120.400 -0.224 0.000 2.044 31 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 31 K C 2.011 178.574 176.600 -0.060 0.000 1.049 31 K CA 2.017 58.125 56.287 -0.299 0.000 0.927 31 K CB -0.875 31.260 32.500 -0.609 0.000 0.713 31 K HN 0.220 nan 8.250 nan 0.000 0.443 32 G N 0.481 109.361 108.800 0.133 0.000 2.476 32 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 32 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 32 G C 1.444 176.422 174.900 0.129 0.000 1.164 32 G CA 1.247 46.388 45.100 0.069 0.000 0.768 32 G HN 0.216 nan 8.290 nan 0.000 0.560 33 M N 0.840 120.606 119.600 0.277 0.000 2.077 33 M HA 0.015 4.495 4.480 -0.000 0.000 0.261 33 M C 2.300 178.568 176.300 -0.054 0.000 1.070 33 M CA 0.819 56.175 55.300 0.093 0.000 1.125 33 M CB -1.353 31.274 32.600 0.044 0.000 1.339 33 M HN 0.125 nan 8.290 nan 0.000 0.409 34 N N 0.014 118.677 118.700 -0.062 0.000 2.334 34 N HA -0.115 4.625 4.740 -0.000 0.000 0.187 34 N C 1.583 177.013 175.510 -0.134 0.000 1.016 34 N CA 1.509 54.498 53.050 -0.100 0.000 0.879 34 N CB -0.368 38.052 38.487 -0.112 0.000 0.965 34 N HN 0.387 nan 8.380 nan 0.000 0.438 35 T N 0.702 115.166 114.554 -0.149 0.000 2.901 35 T HA 0.053 4.403 4.350 -0.000 0.000 0.252 35 T C 1.839 176.373 174.700 -0.277 0.000 1.035 35 T CA -0.079 61.913 62.100 -0.179 0.000 1.142 35 T CB -0.149 68.683 68.868 -0.059 0.000 0.869 35 T HN 0.001 nan 8.240 nan 0.000 0.442 36 L N 1.815 122.843 121.223 -0.325 0.000 2.129 36 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 36 L C 2.287 179.096 176.870 -0.102 0.000 1.087 36 L CA 1.365 56.035 54.840 -0.284 0.000 0.757 36 L CB -0.794 40.990 42.059 -0.458 0.000 0.896 36 L HN 0.097 nan 8.230 nan 0.000 0.434 37 V N -0.646 119.185 119.914 -0.139 0.000 2.913 37 V HA -0.123 3.997 4.120 -0.000 0.000 0.260 37 V C 2.248 178.270 176.094 -0.120 0.000 1.098 37 V CA 1.406 63.647 62.300 -0.098 0.000 1.121 37 V CB -0.964 30.803 31.823 -0.093 0.000 0.714 37 V HN 0.615 nan 8.190 nan 0.000 0.487 38 G N -2.205 106.453 108.800 -0.237 0.000 2.985 38 G HA2 0.012 3.972 3.960 -0.000 0.000 0.209 38 G HA3 0.012 3.972 3.960 -0.000 0.000 0.209 38 G C 0.289 175.031 174.900 -0.265 0.000 1.165 38 G CA -0.089 44.854 45.100 -0.263 0.000 0.776 38 G HN 0.417 nan 8.290 nan 0.000 0.541 39 Y N -0.242 120.048 120.300 -0.017 0.000 2.392 39 Y HA 0.373 4.923 4.550 -0.000 0.000 0.323 39 Y C 0.105 175.984 175.900 -0.036 0.000 1.291 39 Y CA -1.809 56.280 58.100 -0.018 0.000 1.345 39 Y CB 0.912 39.371 38.460 -0.001 0.000 1.320 39 Y HN -0.089 nan 8.280 nan 0.000 0.518 40 D N 2.046 122.539 120.400 0.154 0.000 2.563 40 D HA 0.403 5.043 4.640 -0.000 0.000 0.222 40 D C -1.639 174.674 176.300 0.021 0.000 1.145 40 D CA 0.008 54.040 54.000 0.054 0.000 1.001 40 D CB -1.040 39.773 40.800 0.022 0.000 1.049 40 D HN 0.443 nan 8.370 nan 0.000 0.515 41 L N -0.616 120.633 121.223 0.042 0.000 3.055 41 L HA 0.449 4.789 4.340 -0.000 0.000 0.260 41 L C -1.564 175.336 176.870 0.049 0.000 0.986 41 L CA -1.187 53.667 54.840 0.023 0.000 1.009 41 L CB 0.965 43.011 42.059 -0.020 0.000 1.508 41 L HN -0.237 nan 8.230 nan 0.000 0.407 42 V N 1.078 121.022 119.914 0.051 0.000 2.370 42 V HA 0.589 4.709 4.120 -0.000 0.000 0.283 42 V C -1.995 174.144 176.094 0.076 0.000 1.023 42 V CA -1.288 61.051 62.300 0.066 0.000 0.857 42 V CB 1.044 32.917 31.823 0.083 0.000 0.985 42 V HN 0.778 nan 8.190 nan 0.000 0.443 43 P HA 0.053 nan 4.420 nan 0.000 0.265 43 P C 0.092 177.453 177.300 0.102 0.000 1.187 43 P CA -0.026 63.128 63.100 0.090 0.000 0.766 43 P CB 0.459 32.186 31.700 0.045 0.000 0.820 44 E N 3.849 124.125 120.200 0.127 0.000 2.415 44 E HA -0.036 4.314 4.350 -0.000 0.000 0.262 44 E C -1.480 175.178 176.600 0.098 0.000 1.038 44 E CA -1.136 55.340 56.400 0.128 0.000 0.921 44 E CB -0.196 29.588 29.700 0.141 0.000 0.950 44 E HN 0.315 nan 8.360 nan 0.000 0.438 45 P HA -0.236 nan 4.420 nan 0.000 0.216 45 P C 1.154 178.470 177.300 0.026 0.000 1.153 45 P CA 2.129 65.241 63.100 0.020 0.000 0.858 45 P CB 0.117 31.796 31.700 -0.035 0.000 0.789 46 K N -0.556 119.877 120.400 0.055 0.000 2.211 46 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 46 K C 1.846 178.500 176.600 0.091 0.000 1.047 46 K CA 1.466 57.792 56.287 0.065 0.000 0.935 46 K CB -0.894 31.653 32.500 0.078 0.000 0.728 46 K HN 0.175 nan 8.250 nan 0.000 0.452 47 I N 0.884 121.521 120.570 0.111 0.000 2.400 47 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 47 I C 2.072 178.218 176.117 0.048 0.000 1.109 47 I CA 0.423 61.818 61.300 0.158 0.000 1.425 47 I CB -0.198 37.914 38.000 0.187 0.000 1.094 47 I HN 0.073 nan 8.210 nan 0.000 0.425 48 I N 1.089 121.658 120.570 -0.002 0.000 2.226 48 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 48 I C 2.225 178.290 176.117 -0.086 0.000 1.100 48 I CA 1.764 63.018 61.300 -0.075 0.000 1.374 48 I CB -1.423 36.549 38.000 -0.047 0.000 1.057 48 I HN 0.310 nan 8.210 nan 0.000 0.413 49 D N 0.868 121.247 120.400 -0.036 0.000 2.103 49 D HA -0.189 4.452 4.640 -0.000 0.000 0.190 49 D C 2.259 178.547 176.300 -0.020 0.000 0.997 49 D CA 1.966 55.950 54.000 -0.026 0.000 0.833 49 D CB 0.114 40.913 40.800 -0.002 0.000 0.961 49 D HN 0.276 nan 8.370 nan 0.000 0.447 50 A N 0.487 123.320 122.820 0.021 0.000 1.892 50 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 50 A C 2.404 179.980 177.584 -0.014 0.000 1.188 50 A CA 2.634 54.712 52.037 0.069 0.000 0.631 50 A CB -1.327 17.790 19.000 0.196 0.000 0.822 50 A HN 0.380 nan 8.150 nan 0.000 0.447 51 A N -0.468 122.197 122.820 -0.258 0.000 1.933 51 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 51 A C 2.182 179.612 177.584 -0.258 0.000 1.175 51 A CA 1.519 53.193 52.037 -0.605 0.000 0.628 51 A CB -0.605 17.739 19.000 -1.093 0.000 0.814 51 A HN 0.494 nan 8.150 nan 0.000 0.444 52 L N -1.185 119.936 121.223 -0.170 0.000 2.046 52 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 52 L C 2.880 179.726 176.870 -0.041 0.000 1.077 52 L CA 1.608 56.391 54.840 -0.096 0.000 0.747 52 L CB -0.449 41.568 42.059 -0.071 0.000 0.896 52 L HN 0.390 nan 8.230 nan 0.000 0.432 53 R N -0.322 120.167 120.500 -0.018 0.000 2.115 53 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 53 R C 2.392 178.711 176.300 0.031 0.000 1.100 53 R CA 1.060 57.169 56.100 0.015 0.000 0.980 53 R CB -0.378 29.938 30.300 0.026 0.000 0.875 53 R HN 0.312 nan 8.270 nan 0.000 0.445 54 A N 0.560 123.404 122.820 0.040 0.000 1.972 54 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 54 A C 2.260 179.877 177.584 0.055 0.000 1.169 54 A CA 1.165 53.248 52.037 0.076 0.000 0.635 54 A CB -0.679 18.416 19.000 0.159 0.000 0.810 54 A HN 0.414 nan 8.150 nan 0.000 0.446 55 C N -1.266 118.047 119.300 0.021 0.000 2.429 55 C HA -0.047 4.413 4.460 -0.000 0.000 0.277 55 C C 2.790 177.806 174.990 0.042 0.000 1.262 55 C CA 1.376 60.406 59.018 0.020 0.000 1.733 55 C CB -1.095 26.635 27.740 -0.017 0.000 2.010 55 C HN 0.750 nan 8.230 nan 0.000 0.483 56 R N 1.382 121.907 120.500 0.042 0.000 2.073 56 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 56 R C 2.280 178.609 176.300 0.047 0.000 1.134 56 R CA 1.648 57.779 56.100 0.052 0.000 0.952 56 R CB -0.572 29.755 30.300 0.044 0.000 0.850 56 R HN 0.482 nan 8.270 nan 0.000 0.433 57 R N -0.233 120.294 120.500 0.044 0.000 2.127 57 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 57 R C 1.829 178.156 176.300 0.045 0.000 1.134 57 R CA 1.523 57.648 56.100 0.041 0.000 0.975 57 R CB -0.317 30.008 30.300 0.042 0.000 0.865 57 R HN 0.268 nan 8.270 nan 0.000 0.447 58 L N 0.859 122.113 121.223 0.052 0.000 2.592 58 L HA 0.088 4.428 4.340 -0.000 0.000 0.227 58 L C -0.222 176.681 176.870 0.056 0.000 1.127 58 L CA -0.143 54.730 54.840 0.055 0.000 0.884 58 L CB -0.152 41.946 42.059 0.065 0.000 1.065 58 L HN 0.193 nan 8.230 nan 0.000 0.457 59 N N 1.354 120.088 118.700 0.057 0.000 2.714 59 N HA -0.218 4.522 4.740 -0.000 0.000 0.253 59 N C -0.346 175.212 175.510 0.081 0.000 1.024 59 N CA 0.851 53.940 53.050 0.065 0.000 0.726 59 N CB -1.055 37.462 38.487 0.051 0.000 0.908 59 N HN 0.331 nan 8.380 nan 0.000 0.542 60 D N -0.129 120.322 120.400 0.086 0.000 2.438 60 D HA 0.189 4.829 4.640 -0.000 0.000 0.257 60 D C 0.629 176.992 176.300 0.106 0.000 1.148 60 D CA -0.639 53.412 54.000 0.085 0.000 0.902 60 D CB 0.045 40.873 40.800 0.047 0.000 1.062 60 D HN 0.058 nan 8.370 nan 0.000 0.518 61 F N 3.902 123.856 119.950 0.007 0.000 2.060 61 F HA -0.034 4.493 4.527 -0.000 0.000 0.295 61 F C 2.047 177.848 175.800 0.001 0.000 1.120 61 F CA 1.796 59.797 58.000 0.003 0.000 1.205 61 F CB -0.347 38.655 39.000 0.003 0.000 0.986 61 F HN 0.389 nan 8.300 nan 0.000 0.470 62 A N -0.116 122.628 122.820 -0.127 0.000 1.903 62 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 62 A C 2.378 179.827 177.584 -0.226 0.000 1.191 62 A CA 2.546 54.457 52.037 -0.210 0.000 0.638 62 A CB -1.502 17.480 19.000 -0.030 0.000 0.823 62 A HN 0.487 nan 8.150 nan 0.000 0.451 63 S N -0.489 115.130 115.700 -0.136 0.000 2.400 63 S HA -0.035 4.435 4.470 -0.000 0.000 0.232 63 S C 2.217 176.722 174.600 -0.159 0.000 1.025 63 S CA 1.165 59.298 58.200 -0.113 0.000 0.993 63 S CB -0.444 62.723 63.200 -0.056 0.000 0.808 63 S HN 0.841 nan 8.310 nan 0.000 0.478 64 A N 0.902 123.592 122.820 -0.217 0.000 1.898 64 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 64 A C 2.320 179.753 177.584 -0.251 0.000 1.181 64 A CA 1.277 53.184 52.037 -0.217 0.000 0.620 64 A CB -0.763 18.112 19.000 -0.209 0.000 0.819 64 A HN 0.345 nan 8.150 nan 0.000 0.442 65 V N -0.067 119.614 119.914 -0.389 0.000 2.307 65 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 65 V C 2.655 178.651 176.094 -0.163 0.000 1.045 65 V CA 2.302 64.423 62.300 -0.297 0.000 1.024 65 V CB -0.736 30.860 31.823 -0.379 0.000 0.651 65 V HN 0.687 nan 8.190 nan 0.000 0.449 66 R N -0.063 120.344 120.500 -0.155 0.000 2.096 66 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 66 R C 2.179 178.427 176.300 -0.086 0.000 1.127 66 R CA 1.620 57.659 56.100 -0.102 0.000 0.968 66 R CB -0.325 29.922 30.300 -0.088 0.000 0.861 66 R HN 0.475 nan 8.270 nan 0.000 0.440 67 I N 0.590 121.101 120.570 -0.099 0.000 2.361 67 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 67 I C 1.916 178.002 176.117 -0.051 0.000 1.133 67 I CA 1.124 62.370 61.300 -0.090 0.000 1.413 67 I CB -0.135 37.790 38.000 -0.125 0.000 1.073 67 I HN 0.284 nan 8.210 nan 0.000 0.424 68 L N 0.079 121.282 121.223 -0.034 0.000 2.109 68 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 68 L C 2.406 179.317 176.870 0.068 0.000 1.086 68 L CA 1.184 56.058 54.840 0.058 0.000 0.760 68 L CB -0.501 41.599 42.059 0.069 0.000 0.910 68 L HN 0.234 nan 8.230 nan 0.000 0.437 69 E N -0.241 119.947 120.200 -0.020 0.000 2.077 69 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 69 E C 2.305 178.851 176.600 -0.088 0.000 0.989 69 E CA 1.233 57.587 56.400 -0.078 0.000 0.800 69 E CB -0.061 29.594 29.700 -0.075 0.000 0.746 69 E HN 0.216 nan 8.360 nan 0.000 0.452 70 V N 0.825 120.704 119.914 -0.058 0.000 2.287 70 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 70 V C 2.331 178.406 176.094 -0.033 0.000 1.053 70 V CA 1.432 63.700 62.300 -0.052 0.000 1.027 70 V CB -0.301 31.492 31.823 -0.051 0.000 0.646 70 V HN 0.151 nan 8.190 nan 0.000 0.447 71 V N -0.147 119.773 119.914 0.009 0.000 2.332 71 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 71 V C 2.403 178.530 176.094 0.055 0.000 1.055 71 V CA 2.513 64.856 62.300 0.071 0.000 1.038 71 V CB -0.700 31.217 31.823 0.157 0.000 0.651 71 V HN 0.573 nan 8.190 nan 0.000 0.450 72 K N -0.035 120.307 120.400 -0.096 0.000 2.057 72 K HA -0.252 4.068 4.320 -0.000 0.000 0.206 72 K C 1.932 178.427 176.600 -0.174 0.000 1.050 72 K CA 2.023 58.105 56.287 -0.343 0.000 0.935 72 K CB -0.248 31.714 32.500 -0.896 0.000 0.715 72 K HN 0.533 nan 8.250 nan 0.000 0.439 73 D N 0.397 120.715 120.400 -0.136 0.000 2.117 73 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 73 D C 1.631 177.901 176.300 -0.050 0.000 0.987 73 D CA 1.196 55.141 54.000 -0.092 0.000 0.829 73 D CB 0.243 40.995 40.800 -0.080 0.000 0.961 73 D HN 0.009 nan 8.370 nan 0.000 0.460 74 K N 0.026 120.411 120.400 -0.025 0.000 2.362 74 K HA 0.047 4.367 4.320 -0.000 0.000 0.200 74 K C 1.823 178.441 176.600 0.030 0.000 1.046 74 K CA 0.725 57.013 56.287 0.002 0.000 0.952 74 K CB -0.150 32.359 32.500 0.014 0.000 0.753 74 K HN 0.201 nan 8.250 nan 0.000 0.466 75 A N 0.854 123.696 122.820 0.037 0.000 2.066 75 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 75 A C 1.509 179.123 177.584 0.049 0.000 1.157 75 A CA 1.434 53.521 52.037 0.084 0.000 0.670 75 A CB -0.529 18.532 19.000 0.100 0.000 0.804 75 A HN 0.369 nan 8.150 nan 0.000 0.453 76 G N 0.300 109.090 108.800 -0.016 0.000 2.660 76 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.321 76 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.321 76 G C -0.375 174.458 174.900 -0.112 0.000 1.246 76 G CA 0.705 45.765 45.100 -0.067 0.000 1.000 76 G HN 0.524 nan 8.290 nan 0.000 0.550 77 P HA 0.048 nan 4.420 nan 0.000 0.231 77 P C 0.309 177.443 177.300 -0.276 0.000 1.168 77 P CA 1.210 64.150 63.100 -0.267 0.000 0.779 77 P CB -0.134 31.357 31.700 -0.348 0.000 0.844 78 H N 2.172 121.244 119.070 0.002 0.000 3.045 78 H HA 0.070 4.626 4.556 -0.000 0.000 0.254 78 H C 1.882 177.227 175.328 0.028 0.000 1.747 78 H CA -0.477 55.577 56.048 0.010 0.000 1.444 78 H CB 0.384 30.150 29.762 0.007 0.000 1.778 78 H HN 0.062 nan 8.280 nan 0.000 0.544 79 K N 1.936 122.392 120.400 0.094 0.000 2.442 79 K HA -0.186 4.134 4.320 -0.000 0.000 0.199 79 K C 0.296 176.969 176.600 0.122 0.000 1.044 79 K CA 1.241 57.581 56.287 0.088 0.000 0.941 79 K CB 0.185 32.717 32.500 0.052 0.000 0.759 79 K HN 0.527 nan 8.250 nan 0.000 0.472 80 E N 0.824 121.097 120.200 0.121 0.000 2.442 80 E HA 0.134 4.484 4.350 -0.000 0.000 0.195 80 E C 1.960 178.644 176.600 0.139 0.000 1.030 80 E CA 0.303 56.769 56.400 0.109 0.000 0.869 80 E CB -0.290 29.448 29.700 0.064 0.000 0.857 80 E HN 0.295 nan 8.360 nan 0.000 0.505 81 I N 0.181 120.846 120.570 0.158 0.000 2.202 81 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 81 I C 2.121 178.395 176.117 0.262 0.000 1.091 81 I CA 1.155 62.566 61.300 0.185 0.000 1.368 81 I CB -0.291 37.805 38.000 0.161 0.000 1.058 81 I HN 0.084 nan 8.210 nan 0.000 0.410 82 Y N 2.527 122.885 120.300 0.097 0.000 2.049 82 Y HA -0.188 4.362 4.550 -0.000 0.000 0.277 82 Y C -0.478 175.463 175.900 0.069 0.000 1.143 82 Y CA 1.840 59.982 58.100 0.070 0.000 1.115 82 Y CB -1.866 36.618 38.460 0.040 0.000 0.975 82 Y HN 0.053 nan 8.280 nan 0.000 0.487 83 P HA -0.262 nan 4.420 nan 0.000 0.216 83 P C 1.295 178.562 177.300 -0.055 0.000 1.154 83 P CA 2.251 65.316 63.100 -0.057 0.000 0.865 83 P CB -0.467 31.270 31.700 0.061 0.000 0.789 84 Y N 0.046 120.311 120.300 -0.057 0.000 2.181 84 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 84 Y C 1.998 177.855 175.900 -0.072 0.000 1.146 84 Y CA 1.298 59.370 58.100 -0.046 0.000 1.164 84 Y CB -0.949 37.504 38.460 -0.012 0.000 0.982 84 Y HN -0.276 nan 8.280 nan 0.000 0.515 85 V N 0.314 120.135 119.914 -0.153 0.000 2.358 85 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 85 V C 2.373 178.281 176.094 -0.310 0.000 1.047 85 V CA 1.599 63.759 62.300 -0.232 0.000 1.035 85 V CB -0.677 31.123 31.823 -0.038 0.000 0.658 85 V HN 0.407 nan 8.190 nan 0.000 0.452 86 I N 0.286 120.627 120.570 -0.382 0.000 2.264 86 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 86 I C 2.567 178.529 176.117 -0.258 0.000 1.111 86 I CA 1.804 62.891 61.300 -0.356 0.000 1.382 86 I CB -1.267 36.458 38.000 -0.459 0.000 1.060 86 I HN 0.527 nan 8.210 nan 0.000 0.418 87 Q N 0.877 120.514 119.800 -0.271 0.000 2.061 87 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 87 Q C 1.771 177.625 176.000 -0.242 0.000 0.984 87 Q CA 1.680 57.346 55.803 -0.228 0.000 0.846 87 Q CB 0.047 28.655 28.738 -0.217 0.000 0.902 87 Q HN 0.419 nan 8.270 nan 0.000 0.421 88 E N 0.249 120.237 120.200 -0.352 0.000 2.347 88 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 88 E C 1.848 178.346 176.600 -0.170 0.000 1.008 88 E CA 0.539 56.775 56.400 -0.273 0.000 0.852 88 E CB 0.168 29.650 29.700 -0.362 0.000 0.783 88 E HN 0.487 nan 8.360 nan 0.000 0.505 89 L N 0.173 121.295 121.223 -0.168 0.000 2.567 89 L HA 0.095 4.435 4.340 -0.000 0.000 0.225 89 L C 2.215 179.032 176.870 -0.089 0.000 1.119 89 L CA -0.183 54.589 54.840 -0.113 0.000 0.871 89 L CB -0.006 41.986 42.059 -0.113 0.000 1.036 89 L HN -0.093 nan 8.230 nan 0.000 0.459 90 R N 1.049 121.490 120.500 -0.098 0.000 2.133 90 R HA -0.192 4.148 4.340 -0.000 0.000 0.245 90 R C -0.288 175.984 176.300 -0.046 0.000 1.137 90 R CA 1.960 58.018 56.100 -0.070 0.000 0.947 90 R CB -1.880 28.378 30.300 -0.070 0.000 0.865 90 R HN 0.252 nan 8.270 nan 0.000 0.437 91 P HA -0.100 nan 4.420 nan 0.000 0.214 91 P C 1.252 178.541 177.300 -0.019 0.000 1.163 91 P CA 1.857 64.941 63.100 -0.027 0.000 0.889 91 P CB -0.171 31.513 31.700 -0.027 0.000 0.790 92 T N -0.553 113.987 114.554 -0.023 0.000 2.777 92 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 92 T C 1.751 176.447 174.700 -0.007 0.000 1.040 92 T CA 0.982 63.074 62.100 -0.013 0.000 1.141 92 T CB -0.894 67.963 68.868 -0.019 0.000 0.868 92 T HN 0.042 nan 8.240 nan 0.000 0.444 93 L N 1.077 122.291 121.223 -0.015 0.000 2.042 93 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 93 L C 2.562 179.439 176.870 0.012 0.000 1.076 93 L CA 1.043 55.883 54.840 -0.001 0.000 0.749 93 L CB -0.641 41.408 42.059 -0.017 0.000 0.893 93 L HN 0.207 nan 8.230 nan 0.000 0.432 94 N N -0.056 118.644 118.700 0.000 0.000 2.106 94 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 94 N C 1.764 177.278 175.510 0.006 0.000 1.029 94 N CA 1.173 54.225 53.050 0.002 0.000 0.848 94 N CB -0.153 38.331 38.487 -0.006 0.000 1.007 94 N HN 0.367 nan 8.380 nan 0.000 0.423 95 E N 0.615 120.818 120.200 0.004 0.000 2.085 95 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 95 E C 1.233 177.841 176.600 0.014 0.000 0.994 95 E CA 0.931 57.335 56.400 0.007 0.000 0.801 95 E CB 0.005 29.708 29.700 0.005 0.000 0.743 95 E HN 0.312 nan 8.360 nan 0.000 0.453 96 L N -0.764 120.474 121.223 0.024 0.000 2.607 96 L HA 0.298 4.638 4.340 -0.000 0.000 0.228 96 L C 1.268 178.170 176.870 0.052 0.000 1.123 96 L CA 0.215 55.079 54.840 0.039 0.000 0.890 96 L CB 0.224 42.313 42.059 0.050 0.000 1.103 96 L HN 0.325 nan 8.230 nan 0.000 0.468 97 G N 1.830 110.657 108.800 0.044 0.000 2.246 97 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.273 97 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.273 97 G C 0.079 175.046 174.900 0.112 0.000 1.055 97 G CA -0.079 45.047 45.100 0.043 0.000 0.851 97 G HN 0.336 nan 8.290 nan 0.000 0.500 98 I N 1.344 122.008 120.570 0.155 0.000 2.352 98 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 98 I C 0.792 177.032 176.117 0.205 0.000 1.036 98 I CA -0.148 61.315 61.300 0.271 0.000 1.336 98 I CB 1.237 39.313 38.000 0.126 0.000 1.407 98 I HN 0.122 nan 8.210 nan 0.000 0.497 99 S N 3.925 119.813 115.700 0.312 0.000 2.585 99 S HA 0.309 4.779 4.470 -0.000 0.000 0.277 99 S C 0.306 174.975 174.600 0.114 0.000 1.241 99 S CA -0.803 57.510 58.200 0.188 0.000 1.041 99 S CB 1.313 64.645 63.200 0.221 0.000 0.987 99 S HN 0.747 nan 8.310 nan 0.000 0.512 100 T N 0.561 115.158 114.554 0.073 0.000 2.868 100 T HA 0.262 4.612 4.350 -0.000 0.000 0.292 100 T C -2.174 172.567 174.700 0.068 0.000 1.028 100 T CA -1.609 60.528 62.100 0.062 0.000 1.059 100 T CB 0.421 69.328 68.868 0.066 0.000 0.991 100 T HN 0.166 nan 8.240 nan 0.000 0.531 101 P HA -0.085 nan 4.420 nan 0.000 0.217 101 P C 1.168 178.498 177.300 0.051 0.000 1.148 101 P CA 1.015 64.139 63.100 0.040 0.000 0.828 101 P CB 0.065 31.779 31.700 0.023 0.000 0.783 102 E N -0.457 119.789 120.200 0.077 0.000 2.106 102 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 102 E C 1.903 178.535 176.600 0.054 0.000 0.984 102 E CA 1.057 57.497 56.400 0.066 0.000 0.806 102 E CB -0.630 29.126 29.700 0.094 0.000 0.750 102 E HN 0.396 nan 8.360 nan 0.000 0.458 103 E N 0.136 120.371 120.200 0.058 0.000 2.106 103 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 103 E C 1.633 178.265 176.600 0.055 0.000 0.984 103 E CA 0.679 57.110 56.400 0.052 0.000 0.806 103 E CB -0.019 29.715 29.700 0.056 0.000 0.750 103 E HN 0.234 nan 8.360 nan 0.000 0.458 104 L N -0.439 120.824 121.223 0.066 0.000 2.552 104 L HA 0.120 4.460 4.340 -0.000 0.000 0.227 104 L C 1.339 178.237 176.870 0.047 0.000 1.146 104 L CA 0.374 55.256 54.840 0.069 0.000 0.858 104 L CB -0.221 41.895 42.059 0.096 0.000 0.969 104 L HN 0.293 nan 8.230 nan 0.000 0.451 105 G N 0.423 109.245 108.800 0.038 0.000 2.160 105 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 105 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 105 G C 0.688 175.599 174.900 0.018 0.000 1.008 105 G CA 0.211 45.327 45.100 0.026 0.000 0.724 105 G HN 0.360 nan 8.290 nan 0.000 0.514 106 L N 0.690 121.924 121.223 0.018 0.000 2.599 106 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 106 L C 2.058 178.922 176.870 -0.009 0.000 1.141 106 L CA 0.986 55.829 54.840 0.005 0.000 0.877 106 L CB -0.089 41.971 42.059 0.001 0.000 1.009 106 L HN 0.457 nan 8.230 nan 0.000 0.447 107 D N 0.505 120.901 120.400 -0.006 0.000 2.328 107 D HA -0.049 4.591 4.640 -0.000 0.000 0.221 107 D C 0.718 177.009 176.300 -0.015 0.000 1.072 107 D CA -0.190 53.798 54.000 -0.019 0.000 0.850 107 D CB 0.049 40.839 40.800 -0.016 0.000 0.922 107 D HN 0.382 nan 8.370 nan 0.000 0.516 108 K N 0.433 120.828 120.400 -0.008 0.000 2.136 108 K HA 0.349 4.669 4.320 -0.000 0.000 0.237 108 K C 0.380 176.973 176.600 -0.010 0.000 1.048 108 K CA -0.739 55.544 56.287 -0.006 0.000 0.880 108 K CB 1.012 33.512 32.500 -0.000 0.000 1.105 108 K HN -0.040 nan 8.250 nan 0.000 0.507 109 V N 0.000 119.909 119.914 -0.009 0.000 2.409 109 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 109 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 109 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556