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 2ane_1_C DATA FIRST_RESID 10 DATA SEQUENCE EIPVLPLRDV VVYPHMVIPL FVGREKSIRC LEAAMDHDKK IMLVAQKEAS DATA SEQUENCE TDEPGVNDLF TVGTVASILQ MLKLPDGTVK VLVEGLQRAR ISALSDNGEH DATA SEQUENCE FSAKAEYL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.591 176.600 -0.016 0.000 1.382 10 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 10 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 11 I N 2.229 122.801 120.570 0.004 0.000 2.715 11 I HA 0.323 4.493 4.170 0.000 0.000 0.288 11 I C -2.931 173.218 176.117 0.054 0.000 1.371 11 I CA -2.234 59.081 61.300 0.025 0.000 1.056 11 I CB 2.253 40.257 38.000 0.007 0.000 1.339 11 I HN -0.142 nan 8.210 nan 0.000 0.425 12 P HA 0.142 nan 4.420 nan 0.000 0.268 12 P C -1.183 176.163 177.300 0.076 0.000 1.205 12 P CA -0.133 63.006 63.100 0.066 0.000 0.771 12 P CB 0.741 32.348 31.700 -0.154 0.000 0.858 13 V N 4.523 124.534 119.914 0.162 0.000 2.409 13 V HA 0.315 4.435 4.120 0.000 0.000 0.291 13 V C -0.150 176.036 176.094 0.154 0.000 1.020 13 V CA -0.558 61.818 62.300 0.126 0.000 0.848 13 V CB 1.400 33.296 31.823 0.123 0.000 0.990 13 V HN 0.352 nan 8.190 nan 0.000 0.430 14 L N 9.203 130.471 121.223 0.074 0.000 2.287 14 L HA 0.709 5.049 4.340 0.000 0.000 0.287 14 L C -2.395 174.501 176.870 0.042 0.000 1.022 14 L CA -1.688 53.198 54.840 0.076 0.000 0.814 14 L CB 1.937 44.016 42.059 0.032 0.000 1.217 14 L HN 0.390 nan 8.230 nan 0.000 0.420 15 P HA 0.261 nan 4.420 nan 0.000 0.280 15 P C -1.348 175.969 177.300 0.028 0.000 1.244 15 P CA -0.209 62.899 63.100 0.013 0.000 0.784 15 P CB 1.276 32.985 31.700 0.015 0.000 0.913 16 L N 3.556 124.788 121.223 0.014 0.000 2.385 16 L HA 0.451 4.792 4.340 0.000 0.000 0.273 16 L C 1.617 178.501 176.870 0.024 0.000 0.990 16 L CA -0.595 54.256 54.840 0.017 0.000 0.821 16 L CB 2.986 45.041 42.059 -0.005 0.000 1.279 16 L HN 0.404 nan 8.230 nan 0.000 0.412 17 R N 0.778 121.299 120.500 0.035 0.000 2.121 17 R HA 0.036 4.376 4.340 0.000 0.000 0.206 17 R C 0.752 177.073 176.300 0.035 0.000 1.094 17 R CA 0.382 56.507 56.100 0.040 0.000 1.055 17 R CB 0.463 30.791 30.300 0.047 0.000 0.964 17 R HN 0.683 nan 8.270 nan 0.000 0.473 18 D N 0.686 121.108 120.400 0.036 0.000 2.194 18 D HA -0.030 4.610 4.640 0.000 0.000 0.204 18 D C 0.795 177.110 176.300 0.023 0.000 0.964 18 D CA 0.899 54.918 54.000 0.032 0.000 0.846 18 D CB 0.407 41.230 40.800 0.039 0.000 0.962 18 D HN 0.157 nan 8.370 nan 0.000 0.490 19 V N -2.009 117.914 119.914 0.016 0.000 3.001 19 V HA 0.656 4.776 4.120 0.000 0.000 0.314 19 V C -0.358 175.718 176.094 -0.030 0.000 1.099 19 V CA -0.983 61.321 62.300 0.006 0.000 0.989 19 V CB 2.622 34.454 31.823 0.016 0.000 1.040 19 V HN -0.260 nan 8.190 nan 0.000 0.434 20 V N 2.763 122.648 119.914 -0.048 0.000 2.350 20 V HA 0.429 4.549 4.120 0.000 0.000 0.285 20 V C -0.119 175.839 176.094 -0.228 0.000 1.014 20 V CA -0.444 61.752 62.300 -0.173 0.000 0.831 20 V CB 1.449 33.164 31.823 -0.179 0.000 1.000 20 V HN 0.771 nan 8.190 nan 0.000 0.433 21 V N 6.220 125.977 119.914 -0.261 0.000 2.432 21 V HA 0.435 4.555 4.120 0.000 0.000 0.275 21 V C -0.525 175.394 176.094 -0.292 0.000 1.043 21 V CA -0.387 61.810 62.300 -0.171 0.000 0.925 21 V CB 0.846 32.618 31.823 -0.084 0.000 0.985 21 V HN 0.697 nan 8.190 nan 0.000 0.466 22 Y N 4.739 125.044 120.300 0.008 0.000 2.567 22 Y HA 0.498 5.048 4.550 0.000 0.000 0.333 22 Y C -2.066 173.845 175.900 0.018 0.000 1.106 22 Y CA -2.777 55.331 58.100 0.014 0.000 1.157 22 Y CB 1.210 39.685 38.460 0.026 0.000 1.277 22 Y HN 0.445 nan 8.280 nan 0.000 0.490 23 P HA 0.022 nan 4.420 nan 0.000 0.265 23 P C -0.742 176.591 177.300 0.056 0.000 1.187 23 P CA 1.251 64.352 63.100 0.001 0.000 0.766 23 P CB 0.178 31.859 31.700 -0.031 0.000 0.820 24 H N -2.064 117.042 119.070 0.061 0.000 4.123 24 H HA -0.178 4.379 4.556 0.000 0.000 0.146 24 H C 0.215 175.571 175.328 0.046 0.000 0.800 24 H CA 0.821 56.895 56.048 0.044 0.000 1.256 24 H CB -2.075 27.707 29.762 0.033 0.000 0.848 24 H HN 0.411 nan 8.280 nan 0.000 0.462 25 M N 1.390 121.077 119.600 0.145 0.000 2.233 25 M HA 0.338 4.819 4.480 0.000 0.000 0.350 25 M C -0.109 176.233 176.300 0.069 0.000 1.176 25 M CA -0.055 55.311 55.300 0.110 0.000 1.150 25 M CB 1.270 33.941 32.600 0.117 0.000 1.530 25 M HN -0.026 nan 8.290 nan 0.000 0.459 26 V N 5.378 125.328 119.914 0.059 0.000 2.378 26 V HA 0.575 4.695 4.120 0.000 0.000 0.288 26 V C -0.535 175.582 176.094 0.039 0.000 1.016 26 V CA -0.575 61.750 62.300 0.042 0.000 0.840 26 V CB 1.661 33.507 31.823 0.038 0.000 0.994 26 V HN 0.766 nan 8.190 nan 0.000 0.431 27 I N 6.811 127.401 120.570 0.033 0.000 2.656 27 I HA 0.581 4.751 4.170 0.000 0.000 0.292 27 I C -2.846 173.292 176.117 0.034 0.000 1.144 27 I CA -2.404 58.916 61.300 0.034 0.000 1.038 27 I CB 3.771 41.792 38.000 0.035 0.000 1.244 27 I HN 0.440 nan 8.210 nan 0.000 0.420 28 P HA 0.406 nan 4.420 nan 0.000 0.287 28 P C -1.188 176.150 177.300 0.063 0.000 1.294 28 P CA -0.088 63.040 63.100 0.047 0.000 0.776 28 P CB 0.716 32.444 31.700 0.046 0.000 0.889 29 L N 3.377 124.641 121.223 0.068 0.000 2.334 29 L HA 0.584 4.924 4.340 0.000 0.000 0.270 29 L C -0.136 176.821 176.870 0.145 0.000 1.018 29 L CA -1.011 53.884 54.840 0.092 0.000 0.811 29 L CB 1.247 43.339 42.059 0.055 0.000 1.271 29 L HN 0.291 nan 8.230 nan 0.000 0.443 30 F N 1.985 121.940 119.950 0.008 0.000 2.444 30 F HA 0.625 5.152 4.527 0.000 0.000 0.342 30 F C -0.870 174.936 175.800 0.011 0.000 1.121 30 F CA -0.592 57.413 58.000 0.009 0.000 0.997 30 F CB 1.418 40.423 39.000 0.009 0.000 1.130 30 F HN 0.004 nan 8.300 nan 0.000 0.454 31 V N 6.310 125.874 119.914 -0.584 0.000 2.357 31 V HA 0.363 4.483 4.120 0.000 0.000 0.281 31 V C 0.448 176.146 176.094 -0.661 0.000 1.015 31 V CA -0.220 61.805 62.300 -0.459 0.000 0.827 31 V CB 1.157 32.852 31.823 -0.212 0.000 1.018 31 V HN 1.013 nan 8.190 nan 0.000 0.432 32 G N 4.249 112.645 108.800 -0.674 0.000 3.277 32 G HA2 0.154 4.114 3.960 0.000 0.000 0.243 32 G HA3 0.154 4.114 3.960 0.000 0.000 0.243 32 G C 0.515 175.316 174.900 -0.166 0.000 1.107 32 G CA -0.348 44.489 45.100 -0.440 0.000 0.771 32 G HN 0.507 nan 8.290 nan 0.000 0.544 33 R N 0.614 121.042 120.500 -0.121 0.000 2.346 33 R HA 0.313 4.654 4.340 0.000 0.000 0.311 33 R C 0.516 176.784 176.300 -0.054 0.000 0.983 33 R CA -0.399 55.669 56.100 -0.052 0.000 0.880 33 R CB 1.567 31.858 30.300 -0.015 0.000 1.100 33 R HN 0.231 nan 8.270 nan 0.000 0.453 34 E N 2.220 122.396 120.200 -0.040 0.000 2.070 34 E HA -0.299 4.051 4.350 0.000 0.000 0.197 34 E C 1.523 178.105 176.600 -0.030 0.000 1.004 34 E CA 1.480 57.858 56.400 -0.036 0.000 0.805 34 E CB 0.056 29.739 29.700 -0.028 0.000 0.744 34 E HN 0.454 nan 8.360 nan 0.000 0.451 35 K N 0.752 121.135 120.400 -0.027 0.000 2.044 35 K HA -0.164 4.156 4.320 0.000 0.000 0.210 35 K C 2.325 178.926 176.600 0.002 0.000 1.049 35 K CA 1.725 57.998 56.287 -0.025 0.000 0.927 35 K CB 0.000 32.465 32.500 -0.059 0.000 0.713 35 K HN -0.049 nan 8.250 nan 0.000 0.443 36 S N 0.785 116.485 115.700 0.001 0.000 2.402 36 S HA -0.071 4.400 4.470 0.000 0.000 0.229 36 S C 1.862 176.443 174.600 -0.032 0.000 1.021 36 S CA 1.086 59.290 58.200 0.007 0.000 0.974 36 S CB -0.182 63.021 63.200 0.005 0.000 0.800 36 S HN 0.269 nan 8.310 nan 0.000 0.484 37 I N 1.217 121.757 120.570 -0.050 0.000 2.202 37 I HA -0.182 3.988 4.170 0.000 0.000 0.242 37 I C 2.686 178.771 176.117 -0.053 0.000 1.091 37 I CA 1.103 62.366 61.300 -0.062 0.000 1.368 37 I CB -0.277 37.682 38.000 -0.069 0.000 1.058 37 I HN 0.176 nan 8.210 nan 0.000 0.410 38 R N -0.127 120.354 120.500 -0.030 0.000 2.103 38 R HA -0.259 4.081 4.340 0.000 0.000 0.242 38 R C 2.529 178.772 176.300 -0.094 0.000 1.142 38 R CA 1.987 58.080 56.100 -0.011 0.000 0.960 38 R CB -0.881 29.453 30.300 0.056 0.000 0.858 38 R HN 0.506 nan 8.270 nan 0.000 0.439 39 C N 0.880 120.106 119.300 -0.123 0.000 2.413 39 C HA -0.101 4.359 4.460 0.000 0.000 0.276 39 C C 2.517 177.358 174.990 -0.248 0.000 1.236 39 C CA 0.874 59.698 59.018 -0.322 0.000 1.735 39 C CB -1.019 26.669 27.740 -0.087 0.000 2.031 39 C HN 0.442 nan 8.230 nan 0.000 0.474 40 L N 0.529 121.677 121.223 -0.126 0.000 2.017 40 L HA -0.156 4.184 4.340 0.000 0.000 0.208 40 L C 2.712 179.530 176.870 -0.087 0.000 1.073 40 L CA 2.186 56.972 54.840 -0.089 0.000 0.745 40 L CB -0.987 41.035 42.059 -0.062 0.000 0.894 40 L HN 0.431 nan 8.230 nan 0.000 0.432 41 E N 0.334 120.485 120.200 -0.083 0.000 2.118 41 E HA -0.233 4.117 4.350 0.000 0.000 0.195 41 E C 2.300 178.862 176.600 -0.063 0.000 0.992 41 E CA 1.140 57.506 56.400 -0.057 0.000 0.804 41 E CB -0.224 29.452 29.700 -0.040 0.000 0.741 41 E HN 0.517 nan 8.360 nan 0.000 0.458 42 A N 1.485 124.226 122.820 -0.132 0.000 1.902 42 A HA -0.146 4.174 4.320 0.000 0.000 0.217 42 A C 2.399 179.947 177.584 -0.060 0.000 1.181 42 A CA 1.741 53.700 52.037 -0.130 0.000 0.623 42 A CB -0.651 18.121 19.000 -0.379 0.000 0.818 42 A HN 0.306 nan 8.150 nan 0.000 0.443 43 A N -0.969 121.808 122.820 -0.072 0.000 1.898 43 A HA -0.082 4.238 4.320 0.000 0.000 0.216 43 A C 2.176 179.780 177.584 0.034 0.000 1.181 43 A CA 1.874 53.914 52.037 0.005 0.000 0.620 43 A CB -0.466 18.524 19.000 -0.018 0.000 0.819 43 A HN 0.422 nan 8.150 nan 0.000 0.442 44 M N 0.089 119.690 119.600 0.001 0.000 2.086 44 M HA -0.152 4.328 4.480 0.000 0.000 0.261 44 M C 1.122 177.437 176.300 0.025 0.000 1.067 44 M CA 1.519 56.821 55.300 0.004 0.000 1.116 44 M CB -1.731 30.864 32.600 -0.008 0.000 1.348 44 M HN 0.313 nan 8.290 nan 0.000 0.407 45 D N -0.887 119.533 120.400 0.034 0.000 2.403 45 D HA -0.107 4.533 4.640 0.000 0.000 0.227 45 D C 1.249 177.619 176.300 0.117 0.000 0.995 45 D CA 0.881 54.912 54.000 0.052 0.000 0.928 45 D CB -0.045 40.778 40.800 0.037 0.000 0.887 45 D HN 0.449 nan 8.370 nan 0.000 0.529 46 H N -0.080 118.985 119.070 -0.009 0.000 5.104 46 H HA 0.147 4.703 4.556 0.000 0.000 0.167 46 H C -0.124 175.205 175.328 0.001 0.000 1.341 46 H CA 0.291 56.338 56.048 -0.001 0.000 0.513 46 H CB 0.332 30.094 29.762 0.001 0.000 1.576 46 H HN -0.113 nan 8.280 nan 0.000 0.320 47 D N -0.042 120.115 120.400 -0.406 0.000 2.593 47 D HA 0.122 4.762 4.640 0.000 0.000 0.241 47 D C -0.321 175.908 176.300 -0.118 0.000 1.257 47 D CA -0.165 53.641 54.000 -0.324 0.000 0.828 47 D CB -0.084 40.430 40.800 -0.476 0.000 1.049 47 D HN 0.612 nan 8.370 nan 0.000 0.490 48 K N -0.504 119.869 120.400 -0.045 0.000 3.274 48 K HA -0.154 4.166 4.320 0.000 0.000 0.300 48 K C -0.325 176.275 176.600 -0.000 0.000 1.230 48 K CA 0.825 57.102 56.287 -0.016 0.000 0.884 48 K CB -0.778 31.709 32.500 -0.023 0.000 1.242 48 K HN 0.205 nan 8.250 nan 0.000 0.467 49 K N 1.016 121.427 120.400 0.018 0.000 2.156 49 K HA 0.552 4.872 4.320 0.000 0.000 0.271 49 K C 0.346 176.970 176.600 0.039 0.000 0.995 49 K CA -0.471 55.839 56.287 0.038 0.000 0.890 49 K CB 1.153 33.694 32.500 0.068 0.000 1.073 49 K HN 0.292 nan 8.250 nan 0.000 0.454 50 I N -1.406 119.177 120.570 0.021 0.000 2.894 50 I HA 0.472 4.642 4.170 0.000 0.000 0.302 50 I C -0.782 175.335 176.117 -0.001 0.000 1.188 50 I CA -1.426 59.879 61.300 0.008 0.000 1.014 50 I CB 1.987 39.984 38.000 -0.005 0.000 1.242 50 I HN 0.327 nan 8.210 nan 0.000 0.430 51 M N 5.253 124.850 119.600 -0.006 0.000 2.113 51 M HA 0.537 5.017 4.480 0.000 0.000 0.352 51 M C -1.655 174.634 176.300 -0.018 0.000 1.170 51 M CA -0.228 55.059 55.300 -0.022 0.000 1.053 51 M CB 0.858 33.441 32.600 -0.028 0.000 1.601 51 M HN 0.566 nan 8.290 nan 0.000 0.459 52 L N 6.829 128.032 121.223 -0.032 0.000 2.264 52 L HA 0.722 5.062 4.340 0.000 0.000 0.289 52 L C -0.676 176.161 176.870 -0.055 0.000 1.044 52 L CA -1.022 53.795 54.840 -0.040 0.000 0.807 52 L CB 0.886 42.912 42.059 -0.054 0.000 1.192 52 L HN 0.660 nan 8.230 nan 0.000 0.425 53 V N 0.441 120.330 119.914 -0.043 0.000 2.876 53 V HA 0.915 5.035 4.120 0.000 0.000 0.312 53 V C -0.004 176.087 176.094 -0.006 0.000 1.085 53 V CA -0.745 61.537 62.300 -0.031 0.000 0.945 53 V CB 1.644 33.459 31.823 -0.014 0.000 1.017 53 V HN 0.780 nan 8.190 nan 0.000 0.428 54 A N 3.077 125.916 122.820 0.031 0.000 2.257 54 A HA 0.689 5.009 4.320 0.000 0.000 0.289 54 A C 0.002 177.748 177.584 0.270 0.000 1.095 54 A CA -0.665 51.428 52.037 0.094 0.000 0.836 54 A CB 0.506 19.493 19.000 -0.022 0.000 1.111 54 A HN 0.954 nan 8.150 nan 0.000 0.497 55 Q N 0.315 120.241 119.800 0.209 0.000 2.257 55 Q HA 0.231 4.571 4.340 0.000 0.000 0.255 55 Q C 0.263 176.317 176.000 0.091 0.000 0.920 55 Q CA -0.649 55.212 55.803 0.097 0.000 0.927 55 Q CB 1.906 30.662 28.738 0.030 0.000 1.229 55 Q HN 0.720 nan 8.270 nan 0.000 0.433 56 K N 1.485 121.708 120.400 -0.295 0.000 1.978 56 K HA -0.185 4.135 4.320 0.000 0.000 0.214 56 K C 0.268 176.790 176.600 -0.130 0.000 1.049 56 K CA 1.584 57.565 56.287 -0.509 0.000 0.939 56 K CB 0.041 32.178 32.500 -0.606 0.000 0.721 56 K HN 0.634 nan 8.250 nan 0.000 0.441 57 E N 0.078 120.212 120.200 -0.109 0.000 2.055 57 E HA 0.340 4.690 4.350 0.000 0.000 0.274 57 E C -0.357 176.238 176.600 -0.009 0.000 0.949 57 E CA -0.256 56.120 56.400 -0.039 0.000 0.775 57 E CB 1.745 31.420 29.700 -0.043 0.000 1.097 57 E HN 0.177 nan 8.360 nan 0.000 0.404 58 A N 3.250 126.083 122.820 0.022 0.000 2.259 58 A HA 0.027 4.347 4.320 0.000 0.000 0.208 58 A C 1.449 179.049 177.584 0.027 0.000 1.201 58 A CA 0.132 52.189 52.037 0.034 0.000 0.824 58 A CB -0.333 18.698 19.000 0.051 0.000 0.838 58 A HN 0.560 nan 8.150 nan 0.000 0.485 59 S N -0.308 115.403 115.700 0.018 0.000 2.481 59 S HA 0.012 4.482 4.470 0.000 0.000 0.231 59 S C 0.644 175.255 174.600 0.018 0.000 0.996 59 S CA 0.847 59.057 58.200 0.017 0.000 0.942 59 S CB 0.053 63.259 63.200 0.010 0.000 0.768 59 S HN 0.577 nan 8.310 nan 0.000 0.520 60 T N 1.719 116.284 114.554 0.020 0.000 2.841 60 T HA 0.260 4.610 4.350 0.000 0.000 0.283 60 T C -0.311 174.411 174.700 0.038 0.000 1.000 60 T CA -0.686 61.430 62.100 0.026 0.000 0.977 60 T CB 1.626 70.508 68.868 0.024 0.000 0.979 60 T HN -0.067 nan 8.240 nan 0.000 0.446 61 D N 1.480 121.905 120.400 0.042 0.000 2.340 61 D HA 0.028 4.668 4.640 0.000 0.000 0.220 61 D C 0.347 176.685 176.300 0.064 0.000 1.039 61 D CA 0.425 54.457 54.000 0.053 0.000 0.866 61 D CB 0.578 41.408 40.800 0.050 0.000 0.913 61 D HN 0.410 nan 8.370 nan 0.000 0.523 62 E N 1.856 122.094 120.200 0.063 0.000 3.406 62 E HA 0.179 4.529 4.350 0.000 0.000 0.210 62 E C -2.240 174.425 176.600 0.108 0.000 1.167 62 E CA -1.570 54.878 56.400 0.080 0.000 1.132 62 E CB 1.416 31.146 29.700 0.050 0.000 1.309 62 E HN 0.225 nan 8.360 nan 0.000 0.424 63 P HA 0.098 nan 4.420 nan 0.000 0.269 63 P C 0.358 177.810 177.300 0.253 0.000 1.217 63 P CA -0.061 63.113 63.100 0.123 0.000 0.783 63 P CB 1.226 32.953 31.700 0.045 0.000 0.898 64 G N -0.525 108.366 108.800 0.152 0.000 2.597 64 G HA2 0.405 4.365 3.960 0.000 0.000 0.317 64 G HA3 0.405 4.365 3.960 0.000 0.000 0.317 64 G C 1.064 176.028 174.900 0.107 0.000 1.230 64 G CA -0.419 44.808 45.100 0.211 0.000 0.996 64 G HN 0.347 nan 8.290 nan 0.000 0.490 65 V N -1.508 118.501 119.914 0.158 0.000 2.568 65 V HA -0.177 3.943 4.120 0.000 0.000 0.253 65 V C 1.792 177.831 176.094 -0.091 0.000 1.072 65 V CA 1.939 64.231 62.300 -0.012 0.000 1.084 65 V CB -0.573 31.291 31.823 0.069 0.000 0.676 65 V HN 0.606 nan 8.190 nan 0.000 0.469 66 N N 0.774 119.442 118.700 -0.054 0.000 2.494 66 N HA -0.072 4.668 4.740 0.000 0.000 0.182 66 N C 0.912 176.345 175.510 -0.128 0.000 1.076 66 N CA 1.305 54.306 53.050 -0.082 0.000 0.908 66 N CB -0.060 38.395 38.487 -0.053 0.000 0.967 66 N HN 0.646 nan 8.380 nan 0.000 0.449 67 D N 0.338 120.656 120.400 -0.137 0.000 2.349 67 D HA 0.128 4.768 4.640 0.000 0.000 0.214 67 D C 0.461 176.624 176.300 -0.229 0.000 1.063 67 D CA 0.132 54.034 54.000 -0.163 0.000 0.847 67 D CB 1.013 41.754 40.800 -0.097 0.000 0.933 67 D HN 0.196 nan 8.370 nan 0.000 0.513 68 L N 0.465 121.534 121.223 -0.258 0.000 2.322 68 L HA 0.347 4.687 4.340 0.000 0.000 0.279 68 L C 0.322 177.063 176.870 -0.215 0.000 1.036 68 L CA -0.866 53.831 54.840 -0.237 0.000 0.807 68 L CB 1.024 42.897 42.059 -0.310 0.000 1.226 68 L HN -0.249 nan 8.230 nan 0.000 0.433 69 F N 0.049 119.935 119.950 -0.107 0.000 2.440 69 F HA 0.071 4.598 4.527 0.000 0.000 0.323 69 F C 1.648 177.399 175.800 -0.082 0.000 1.192 69 F CA 0.144 58.098 58.000 -0.077 0.000 1.252 69 F CB 1.031 39.993 39.000 -0.064 0.000 1.214 69 F HN 0.552 nan 8.300 nan 0.000 0.578 70 T N -1.994 112.660 114.554 0.166 0.000 3.092 70 T HA 0.367 4.717 4.350 0.000 0.000 0.258 70 T C -0.163 174.568 174.700 0.051 0.000 1.031 70 T CA -0.113 62.024 62.100 0.063 0.000 0.925 70 T CB -0.619 68.267 68.868 0.030 0.000 1.036 70 T HN 0.146 nan 8.240 nan 0.000 0.544 71 V N 0.514 120.470 119.914 0.070 0.000 2.680 71 V HA 0.907 5.027 4.120 0.000 0.000 0.309 71 V C 0.544 176.624 176.094 -0.024 0.000 1.052 71 V CA -0.363 61.946 62.300 0.014 0.000 0.908 71 V CB 1.491 33.320 31.823 0.010 0.000 1.001 71 V HN 0.601 nan 8.190 nan 0.000 0.431 72 G N 2.133 110.906 108.800 -0.044 0.000 2.677 72 G HA2 0.624 4.584 3.960 0.000 0.000 0.283 72 G HA3 0.624 4.584 3.960 0.000 0.000 0.283 72 G C -1.129 173.729 174.900 -0.070 0.000 1.221 72 G CA -0.290 44.762 45.100 -0.080 0.000 0.851 72 G HN 0.549 nan 8.290 nan 0.000 0.504 73 T N 0.517 115.024 114.554 -0.078 0.000 2.881 73 T HA 0.531 4.881 4.350 0.000 0.000 0.291 73 T C -0.466 174.218 174.700 -0.026 0.000 0.990 73 T CA -0.241 61.833 62.100 -0.045 0.000 0.976 73 T CB 1.766 70.589 68.868 -0.076 0.000 0.970 73 T HN 0.432 nan 8.240 nan 0.000 0.438 74 V N 3.054 122.972 119.914 0.007 0.000 2.555 74 V HA 0.690 4.810 4.120 0.000 0.000 0.286 74 V C 0.439 176.556 176.094 0.039 0.000 1.044 74 V CA -0.102 62.210 62.300 0.021 0.000 1.026 74 V CB 0.809 32.673 31.823 0.069 0.000 0.981 74 V HN 1.102 nan 8.190 nan 0.000 0.480 75 A N 3.990 126.823 122.820 0.022 0.000 2.527 75 A HA 0.827 5.147 4.320 0.000 0.000 0.293 75 A C -0.445 177.148 177.584 0.017 0.000 1.117 75 A CA -0.552 51.493 52.037 0.014 0.000 0.723 75 A CB 2.085 21.084 19.000 -0.001 0.000 1.313 75 A HN 0.702 nan 8.150 nan 0.000 0.411 76 S N 0.219 115.924 115.700 0.009 0.000 2.509 76 S HA 0.642 5.112 4.470 0.000 0.000 0.297 76 S C -0.562 174.039 174.600 0.001 0.000 1.118 76 S CA -0.495 57.709 58.200 0.006 0.000 1.074 76 S CB 0.205 63.406 63.200 0.001 0.000 1.038 76 S HN 0.481 nan 8.310 nan 0.000 0.498 77 I N 5.734 126.303 120.570 -0.002 0.000 2.322 77 I HA 0.122 4.292 4.170 0.000 0.000 0.292 77 I C 0.188 176.303 176.117 -0.003 0.000 1.060 77 I CA -0.458 60.840 61.300 -0.003 0.000 1.309 77 I CB 1.109 39.105 38.000 -0.007 0.000 1.415 77 I HN 0.620 nan 8.210 nan 0.000 0.492 78 L N 5.501 126.724 121.223 0.001 0.000 2.249 78 L HA 0.198 4.538 4.340 0.000 0.000 0.207 78 L C 0.559 177.430 176.870 0.002 0.000 1.090 78 L CA 1.141 55.983 54.840 0.002 0.000 0.802 78 L CB -0.617 41.445 42.059 0.006 0.000 0.947 78 L HN 0.586 nan 8.230 nan 0.000 0.453 79 Q N -0.879 118.923 119.800 0.003 0.000 2.386 79 Q HA 0.547 4.887 4.340 0.000 0.000 0.274 79 Q C -1.433 174.569 176.000 0.003 0.000 1.011 79 Q CA -0.124 55.681 55.803 0.004 0.000 0.867 79 Q CB 3.232 31.975 28.738 0.009 0.000 1.409 79 Q HN 0.029 nan 8.270 nan 0.000 0.395 80 M N 4.111 123.711 119.600 0.001 0.000 2.324 80 M HA 0.645 5.125 4.480 0.000 0.000 0.288 80 M C -2.214 174.085 176.300 -0.001 0.000 1.097 80 M CA -0.774 54.525 55.300 -0.003 0.000 0.928 80 M CB 1.775 34.369 32.600 -0.011 0.000 1.648 80 M HN 0.680 nan 8.290 nan 0.000 0.460 81 L N 2.285 123.509 121.223 0.001 0.000 2.464 81 L HA 0.739 5.080 4.340 0.000 0.000 0.266 81 L C -1.703 175.167 176.870 0.001 0.000 0.965 81 L CA -0.902 53.940 54.840 0.004 0.000 0.833 81 L CB 1.954 44.020 42.059 0.012 0.000 1.296 81 L HN 0.557 nan 8.230 nan 0.000 0.405 82 K N 4.848 125.246 120.400 -0.003 0.000 2.276 82 K HA 0.580 4.900 4.320 0.000 0.000 0.285 82 K C -0.385 176.218 176.600 0.006 0.000 1.062 82 K CA -0.240 56.042 56.287 -0.008 0.000 0.918 82 K CB 1.083 33.576 32.500 -0.012 0.000 1.055 82 K HN 0.577 nan 8.250 nan 0.000 0.477 83 L N 4.090 125.321 121.223 0.015 0.000 2.482 83 L HA 0.196 4.536 4.340 0.000 0.000 0.242 83 L C -1.045 175.839 176.870 0.024 0.000 1.210 83 L CA -1.826 53.033 54.840 0.031 0.000 0.819 83 L CB 0.051 42.147 42.059 0.061 0.000 1.203 83 L HN 0.439 nan 8.230 nan 0.000 0.495 84 P HA -0.201 nan 4.420 nan 0.000 0.213 84 P C 0.700 178.013 177.300 0.021 0.000 1.170 84 P CA 1.403 64.517 63.100 0.022 0.000 0.902 84 P CB -0.098 31.617 31.700 0.025 0.000 0.789 85 D N -1.918 118.500 120.400 0.031 0.000 2.392 85 D HA 0.001 4.641 4.640 0.000 0.000 0.228 85 D C 1.423 177.732 176.300 0.016 0.000 1.003 85 D CA 1.175 55.192 54.000 0.029 0.000 0.917 85 D CB -0.976 39.852 40.800 0.047 0.000 0.890 85 D HN 0.359 nan 8.370 nan 0.000 0.532 86 G N -1.257 107.547 108.800 0.007 0.000 2.213 86 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 86 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 86 G C 0.529 175.406 174.900 -0.039 0.000 0.992 86 G CA 0.200 45.293 45.100 -0.012 0.000 0.632 86 G HN 0.493 nan 8.290 nan 0.000 0.511 87 T N 0.724 115.254 114.554 -0.040 0.000 2.856 87 T HA 0.494 4.844 4.350 0.000 0.000 0.306 87 T C 0.395 175.020 174.700 -0.125 0.000 1.062 87 T CA 0.502 62.525 62.100 -0.129 0.000 1.083 87 T CB 1.993 70.815 68.868 -0.077 0.000 0.984 87 T HN 0.589 nan 8.240 nan 0.000 0.542 88 V N 2.651 122.430 119.914 -0.224 0.000 2.680 88 V HA 0.459 4.580 4.120 0.000 0.000 0.309 88 V C -0.150 175.886 176.094 -0.096 0.000 1.052 88 V CA -0.886 61.337 62.300 -0.127 0.000 0.908 88 V CB 2.014 33.768 31.823 -0.115 0.000 1.001 88 V HN 0.699 nan 8.190 nan 0.000 0.431 89 K N 2.469 122.867 120.400 -0.003 0.000 2.339 89 K HA 0.711 5.031 4.320 0.000 0.000 0.264 89 K C -1.396 175.217 176.600 0.021 0.000 0.986 89 K CA -0.478 55.839 56.287 0.050 0.000 0.866 89 K CB 2.188 34.739 32.500 0.086 0.000 1.103 89 K HN 0.440 nan 8.250 nan 0.000 0.441 90 V N 5.250 125.176 119.914 0.019 0.000 2.540 90 V HA 0.427 4.547 4.120 0.000 0.000 0.302 90 V C -1.493 174.613 176.094 0.020 0.000 1.035 90 V CA -1.056 61.250 62.300 0.009 0.000 0.873 90 V CB 1.701 33.519 31.823 -0.009 0.000 0.992 90 V HN 0.598 nan 8.190 nan 0.000 0.428 91 L N 8.307 129.540 121.223 0.016 0.000 2.272 91 L HA 0.773 5.113 4.340 0.000 0.000 0.289 91 L C -0.386 176.492 176.870 0.013 0.000 1.032 91 L CA 0.082 54.933 54.840 0.019 0.000 0.810 91 L CB 1.518 43.588 42.059 0.019 0.000 1.205 91 L HN 0.654 nan 8.230 nan 0.000 0.422 92 V N 1.853 121.775 119.914 0.015 0.000 2.864 92 V HA 0.709 4.830 4.120 0.000 0.000 0.314 92 V C -0.740 175.362 176.094 0.013 0.000 1.073 92 V CA -0.733 61.573 62.300 0.010 0.000 0.956 92 V CB 1.822 33.649 31.823 0.006 0.000 1.023 92 V HN 0.875 nan 8.190 nan 0.000 0.435 93 E N 2.107 122.312 120.200 0.008 0.000 2.191 93 E HA 0.592 4.942 4.350 0.000 0.000 0.263 93 E C 0.120 176.717 176.600 -0.004 0.000 0.881 93 E CA -0.648 55.757 56.400 0.008 0.000 0.757 93 E CB 1.646 31.349 29.700 0.006 0.000 1.147 93 E HN 1.241 nan 8.360 nan 0.000 0.414 94 G N 4.153 112.951 108.800 -0.003 0.000 2.365 94 G HA2 0.166 4.126 3.960 0.000 0.000 0.249 94 G HA3 0.166 4.126 3.960 0.000 0.000 0.249 94 G C 0.506 175.363 174.900 -0.071 0.000 1.288 94 G CA -0.132 44.957 45.100 -0.018 0.000 0.887 94 G HN 0.610 nan 8.290 nan 0.000 0.524 95 L N 1.055 122.248 121.223 -0.050 0.000 2.379 95 L HA 0.329 4.669 4.340 0.000 0.000 0.190 95 L C 1.256 178.074 176.870 -0.087 0.000 1.111 95 L CA 0.492 55.282 54.840 -0.083 0.000 0.820 95 L CB -0.106 41.948 42.059 -0.009 0.000 1.046 95 L HN 0.762 nan 8.230 nan 0.000 0.485 96 Q N -0.947 118.872 119.800 0.032 0.000 2.633 96 Q HA 0.386 4.726 4.340 0.000 0.000 0.289 96 Q C -1.218 174.861 176.000 0.133 0.000 0.940 96 Q CA -0.934 54.912 55.803 0.072 0.000 0.785 96 Q CB 1.649 30.429 28.738 0.069 0.000 1.467 96 Q HN -0.037 nan 8.270 nan 0.000 0.401 97 R N 0.199 120.771 120.500 0.119 0.000 2.641 97 R HA 0.735 5.075 4.340 0.000 0.000 0.269 97 R C -0.643 175.715 176.300 0.097 0.000 1.074 97 R CA 0.544 56.699 56.100 0.093 0.000 1.133 97 R CB 1.251 31.605 30.300 0.091 0.000 1.029 97 R HN 0.759 nan 8.270 nan 0.000 0.488 98 A N 2.294 125.127 122.820 0.022 0.000 2.609 98 A HA 0.571 4.891 4.320 0.000 0.000 0.291 98 A C -0.984 176.580 177.584 -0.034 0.000 1.096 98 A CA -0.844 51.173 52.037 -0.032 0.000 0.684 98 A CB 1.633 20.526 19.000 -0.179 0.000 1.282 98 A HN 0.645 nan 8.150 nan 0.000 0.412 99 R N 0.372 120.850 120.500 -0.037 0.000 2.532 99 R HA 0.650 4.990 4.340 0.000 0.000 0.295 99 R C -0.934 175.342 176.300 -0.040 0.000 0.968 99 R CA -0.554 55.534 56.100 -0.020 0.000 0.916 99 R CB 1.645 31.943 30.300 -0.003 0.000 1.124 99 R HN 0.639 nan 8.270 nan 0.000 0.463 100 I N 1.354 121.908 120.570 -0.026 0.000 2.428 100 I HA 0.075 4.245 4.170 0.000 0.000 0.296 100 I C 1.131 177.236 176.117 -0.019 0.000 0.985 100 I CA 0.057 61.338 61.300 -0.030 0.000 1.260 100 I CB 1.904 39.889 38.000 -0.025 0.000 1.389 100 I HN 0.797 nan 8.210 nan 0.000 0.484 101 S N 3.132 118.820 115.700 -0.019 0.000 2.575 101 S HA 0.345 4.815 4.470 0.000 0.000 0.230 101 S C 0.632 175.227 174.600 -0.008 0.000 1.062 101 S CA 0.106 58.299 58.200 -0.011 0.000 0.913 101 S CB 0.771 63.965 63.200 -0.011 0.000 0.837 101 S HN 0.702 nan 8.310 nan 0.000 0.487 102 A N 1.453 124.270 122.820 -0.007 0.000 3.409 102 A HA 0.552 4.872 4.320 0.000 0.000 0.282 102 A C -0.339 177.250 177.584 0.009 0.000 1.064 102 A CA -0.533 51.504 52.037 -0.001 0.000 0.889 102 A CB -0.011 18.988 19.000 -0.000 0.000 1.251 102 A HN 0.416 nan 8.150 nan 0.000 0.538 103 L N 2.521 123.748 121.223 0.007 0.000 2.660 103 L HA 0.078 4.419 4.340 0.000 0.000 0.272 103 L C 0.684 177.590 176.870 0.060 0.000 1.194 103 L CA 0.602 55.458 54.840 0.027 0.000 0.945 103 L CB 0.487 42.540 42.059 -0.010 0.000 1.212 103 L HN 0.774 nan 8.230 nan 0.000 0.490 104 S N 2.042 117.799 115.700 0.094 0.000 2.600 104 S HA 0.571 5.041 4.470 0.000 0.000 0.300 104 S C -1.004 173.672 174.600 0.126 0.000 1.087 104 S CA -1.027 57.220 58.200 0.078 0.000 0.965 104 S CB 2.812 66.025 63.200 0.022 0.000 1.089 104 S HN 0.513 nan 8.310 nan 0.000 0.496 105 D N 0.470 120.895 120.400 0.041 0.000 2.402 105 D HA 0.277 4.917 4.640 0.000 0.000 0.252 105 D C -0.009 176.206 176.300 -0.143 0.000 1.294 105 D CA -0.458 53.493 54.000 -0.083 0.000 0.948 105 D CB 0.878 41.657 40.800 -0.033 0.000 1.202 105 D HN 0.585 nan 8.370 nan 0.000 0.561 106 N N 3.132 121.706 118.700 -0.210 0.000 2.322 106 N HA 0.137 4.877 4.740 0.000 0.000 0.194 106 N C 1.246 176.647 175.510 -0.182 0.000 1.126 106 N CA 0.796 53.740 53.050 -0.177 0.000 0.845 106 N CB 0.572 38.946 38.487 -0.189 0.000 0.976 106 N HN 0.595 nan 8.380 nan 0.000 0.475 107 G N 0.844 109.510 108.800 -0.224 0.000 2.490 107 G HA2 -0.300 3.660 3.960 0.000 0.000 0.214 107 G HA3 -0.300 3.660 3.960 0.000 0.000 0.214 107 G C 0.933 175.714 174.900 -0.199 0.000 1.151 107 G CA 0.285 45.274 45.100 -0.186 0.000 0.684 107 G HN 0.318 nan 8.290 nan 0.000 0.518 108 E N 1.376 121.448 120.200 -0.214 0.000 2.047 108 E HA 0.059 4.409 4.350 0.000 0.000 0.191 108 E C 1.269 177.788 176.600 -0.135 0.000 0.987 108 E CA 1.920 58.226 56.400 -0.157 0.000 0.799 108 E CB -0.232 29.383 29.700 -0.142 0.000 0.752 108 E HN 0.982 nan 8.360 nan 0.000 0.449 109 H N -3.499 115.455 119.070 -0.193 0.000 2.935 109 H HA 0.204 4.760 4.556 0.000 0.000 0.297 109 H C -1.098 174.077 175.328 -0.255 0.000 1.423 109 H CA -0.813 55.094 56.048 -0.234 0.000 1.161 109 H CB -0.320 29.387 29.762 -0.092 0.000 1.841 109 H HN -0.144 nan 8.280 nan 0.000 0.506 110 F N 1.045 121.075 119.950 0.133 0.000 2.418 110 F HA 0.414 4.941 4.527 0.000 0.000 0.341 110 F C 1.143 177.047 175.800 0.173 0.000 1.120 110 F CA 0.563 58.608 58.000 0.073 0.000 1.232 110 F CB 1.499 40.534 39.000 0.058 0.000 1.175 110 F HN 0.543 nan 8.300 nan 0.000 0.569 111 S N 1.281 117.144 115.700 0.271 0.000 2.607 111 S HA 0.925 5.395 4.470 0.000 0.000 0.273 111 S C -1.207 173.458 174.600 0.107 0.000 1.148 111 S CA -0.093 58.216 58.200 0.181 0.000 0.833 111 S CB 1.601 64.871 63.200 0.116 0.000 1.130 111 S HN 1.050 nan 8.310 nan 0.000 0.470 112 A N 2.047 124.905 122.820 0.063 0.000 2.511 112 A HA 0.794 5.115 4.320 0.000 0.000 0.293 112 A C -2.133 175.452 177.584 0.001 0.000 1.098 112 A CA -0.773 51.280 52.037 0.026 0.000 0.643 112 A CB 0.905 19.914 19.000 0.015 0.000 1.302 112 A HN 0.579 nan 8.150 nan 0.000 0.446 113 K N 0.144 120.537 120.400 -0.012 0.000 2.235 113 K HA 0.776 5.097 4.320 0.000 0.000 0.266 113 K C -0.294 176.279 176.600 -0.046 0.000 0.980 113 K CA 0.437 56.709 56.287 -0.025 0.000 0.849 113 K CB 1.761 34.252 32.500 -0.015 0.000 1.098 113 K HN 1.120 nan 8.250 nan 0.000 0.445 114 A N 2.447 125.217 122.820 -0.083 0.000 2.354 114 A HA 0.673 4.993 4.320 0.000 0.000 0.321 114 A C -1.140 176.354 177.584 -0.150 0.000 1.125 114 A CA -0.574 51.382 52.037 -0.136 0.000 0.799 114 A CB 1.065 19.931 19.000 -0.223 0.000 1.293 114 A HN 0.686 nan 8.150 nan 0.000 0.452 115 E N 0.490 120.611 120.200 -0.133 0.000 2.255 115 E HA 0.439 4.789 4.350 0.000 0.000 0.256 115 E C -1.660 174.915 176.600 -0.041 0.000 0.887 115 E CA -0.324 56.041 56.400 -0.057 0.000 0.782 115 E CB 0.831 30.529 29.700 -0.004 0.000 1.214 115 E HN 0.600 nan 8.360 nan 0.000 0.417 116 Y N 1.608 121.916 120.300 0.013 0.000 2.702 116 Y HA 0.137 4.687 4.550 0.000 0.000 0.336 116 Y C 1.025 176.932 175.900 0.013 0.000 1.235 116 Y CA 0.303 58.410 58.100 0.011 0.000 1.492 116 Y CB 0.222 38.687 38.460 0.009 0.000 1.308 116 Y HN 0.407 nan 8.280 nan 0.000 0.589 117 L N 0.000 121.334 121.223 0.185 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.906 54.840 0.110 0.000 0.813 117 L CB 0.000 42.105 42.059 0.077 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502