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 2f59_1_D DATA FIRST_RESID 11 DATA SEQUENCE DAPHLLIVEA RFYDDLADAL LDGAKAALDE AGATYDVVTV PGALEIPATI DATA SEQUENCE SFALDGADNG GTEYDGFVAL GTVIRGETYH FDIVSNESCR ALTDLSVEES DATA SEQUENCE IAIGNGILTV ENEEQAWVHA RREDKDKGGF AARAALTMIG LRKKFGA 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.300 176.300 0.000 0.000 2.045 11 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 11 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 12 A N 2.867 125.688 122.820 0.002 0.000 2.327 12 A HA 0.570 4.890 4.320 -0.000 0.000 0.283 12 A C -2.194 175.413 177.584 0.037 0.000 1.127 12 A CA -0.788 51.260 52.037 0.018 0.000 0.810 12 A CB 0.112 19.122 19.000 0.017 0.000 1.066 12 A HN -0.130 nan 8.150 nan 0.000 0.492 13 P HA 0.063 nan 4.420 nan 0.000 0.268 13 P C -0.996 176.376 177.300 0.120 0.000 1.205 13 P CA 0.383 63.520 63.100 0.062 0.000 0.771 13 P CB 0.439 32.163 31.700 0.040 0.000 0.858 14 H N 3.395 122.469 119.070 0.007 0.000 2.595 14 H HA 0.363 4.919 4.556 -0.000 0.000 0.313 14 H C -0.565 174.829 175.328 0.110 0.000 1.023 14 H CA -0.555 55.516 56.048 0.038 0.000 1.218 14 H CB 0.105 29.854 29.762 -0.023 0.000 1.403 14 H HN 0.155 nan 8.280 nan 0.000 0.477 15 L N 4.847 125.973 121.223 -0.161 0.000 2.375 15 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 15 L C -0.376 176.286 176.870 -0.347 0.000 1.058 15 L CA -1.164 53.548 54.840 -0.212 0.000 0.803 15 L CB 1.315 43.307 42.059 -0.111 0.000 1.212 15 L HN 0.557 nan 8.230 nan 0.000 0.451 16 L N 3.108 123.938 121.223 -0.654 0.000 2.298 16 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 16 L C -0.418 176.271 176.870 -0.302 0.000 1.013 16 L CA 0.094 54.458 54.840 -0.793 0.000 0.824 16 L CB 0.852 42.039 42.059 -1.454 0.000 1.221 16 L HN 0.343 nan 8.230 nan 0.000 0.418 17 I N 6.137 126.608 120.570 -0.166 0.000 2.304 17 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 17 I C -0.560 175.527 176.117 -0.050 0.000 1.018 17 I CA -0.650 60.596 61.300 -0.090 0.000 1.260 17 I CB 1.378 39.314 38.000 -0.107 0.000 1.390 17 I HN 0.278 nan 8.210 nan 0.000 0.475 18 V N 6.994 126.896 119.914 -0.021 0.000 2.294 18 V HA 0.170 4.290 4.120 -0.000 0.000 0.272 18 V C 0.084 176.171 176.094 -0.012 0.000 1.027 18 V CA -0.594 61.698 62.300 -0.013 0.000 0.823 18 V CB 0.952 32.765 31.823 -0.017 0.000 1.030 18 V HN 0.775 nan 8.190 nan 0.000 0.457 19 E N 3.985 124.183 120.200 -0.003 0.000 2.156 19 E HA 0.761 5.111 4.350 -0.000 0.000 0.279 19 E C -0.315 176.296 176.600 0.019 0.000 0.965 19 E CA -0.777 55.626 56.400 0.006 0.000 0.789 19 E CB 1.917 31.623 29.700 0.010 0.000 1.098 19 E HN 0.592 nan 8.360 nan 0.000 0.397 20 A N 4.246 127.080 122.820 0.023 0.000 2.279 20 A HA 0.274 4.594 4.320 -0.000 0.000 0.306 20 A C -0.058 177.573 177.584 0.078 0.000 1.300 20 A CA -0.682 51.380 52.037 0.042 0.000 0.925 20 A CB 0.136 19.151 19.000 0.025 0.000 1.152 20 A HN 0.703 nan 8.150 nan 0.000 0.544 21 R N 3.112 123.660 120.500 0.081 0.000 2.825 21 R HA 0.373 4.713 4.340 -0.000 0.000 0.261 21 R C -0.365 175.993 176.300 0.096 0.000 1.341 21 R CA -0.167 55.981 56.100 0.081 0.000 1.353 21 R CB -0.176 30.153 30.300 0.049 0.000 1.191 21 R HN 0.808 nan 8.270 nan 0.000 0.590 22 F N 1.736 121.646 119.950 -0.066 0.000 2.419 22 F HA 0.247 4.774 4.527 -0.000 0.000 0.283 22 F C -0.402 175.219 175.800 -0.299 0.000 1.044 22 F CA 0.333 58.210 58.000 -0.205 0.000 1.376 22 F CB 0.488 39.333 39.000 -0.258 0.000 1.131 22 F HN 0.245 nan 8.300 nan 0.000 0.585 23 Y N 1.559 121.940 120.300 0.135 0.000 2.491 23 Y HA 0.172 4.722 4.550 -0.000 0.000 0.334 23 Y C 1.231 177.135 175.900 0.006 0.000 0.969 23 Y CA -0.815 57.301 58.100 0.027 0.000 1.241 23 Y CB 0.420 38.900 38.460 0.033 0.000 1.105 23 Y HN 0.073 nan 8.280 nan 0.000 0.503 24 D N 1.959 122.424 120.400 0.107 0.000 2.092 24 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 24 D C 1.056 177.427 176.300 0.119 0.000 0.994 24 D CA 1.800 55.853 54.000 0.089 0.000 0.828 24 D CB 0.306 41.142 40.800 0.061 0.000 0.963 24 D HN 0.707 nan 8.370 nan 0.000 0.450 25 D N 0.540 121.045 120.400 0.176 0.000 2.144 25 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 25 D C 2.410 178.814 176.300 0.173 0.000 0.984 25 D CA 0.442 54.610 54.000 0.280 0.000 0.834 25 D CB -0.215 40.871 40.800 0.477 0.000 0.955 25 D HN 0.277 nan 8.370 nan 0.000 0.465 26 L N 0.891 122.041 121.223 -0.121 0.000 2.093 26 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 26 L C 2.649 179.441 176.870 -0.129 0.000 1.085 26 L CA 0.824 55.397 54.840 -0.446 0.000 0.755 26 L CB -0.321 41.414 42.059 -0.539 0.000 0.904 26 L HN -0.040 nan 8.230 nan 0.000 0.435 27 A N -0.188 122.631 122.820 -0.003 0.000 1.908 27 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 27 A C 1.945 179.550 177.584 0.035 0.000 1.181 27 A CA 1.987 54.042 52.037 0.029 0.000 0.627 27 A CB -0.502 18.534 19.000 0.059 0.000 0.818 27 A HN 0.368 nan 8.150 nan 0.000 0.445 28 D N -0.010 120.429 120.400 0.065 0.000 2.178 28 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 28 D C 2.229 178.580 176.300 0.084 0.000 0.974 28 D CA 1.330 55.377 54.000 0.079 0.000 0.841 28 D CB -0.309 40.556 40.800 0.109 0.000 0.953 28 D HN 0.445 nan 8.370 nan 0.000 0.478 29 A N 1.040 123.923 122.820 0.105 0.000 1.858 29 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 29 A C 2.424 180.042 177.584 0.057 0.000 1.190 29 A CA 0.846 52.956 52.037 0.122 0.000 0.617 29 A CB -0.816 18.285 19.000 0.169 0.000 0.827 29 A HN 0.166 nan 8.150 nan 0.000 0.443 30 L N -1.148 120.086 121.223 0.018 0.000 2.017 30 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 30 L C 2.600 179.469 176.870 -0.002 0.000 1.073 30 L CA 1.337 56.182 54.840 0.008 0.000 0.745 30 L CB -0.557 41.498 42.059 -0.006 0.000 0.894 30 L HN 0.459 nan 8.230 nan 0.000 0.432 31 L N 0.485 121.706 121.223 -0.003 0.000 2.046 31 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 31 L C 2.055 178.904 176.870 -0.035 0.000 1.077 31 L CA 2.175 56.998 54.840 -0.029 0.000 0.747 31 L CB -0.614 41.440 42.059 -0.008 0.000 0.896 31 L HN 0.289 nan 8.230 nan 0.000 0.432 32 D N -1.252 119.152 120.400 0.006 0.000 2.144 32 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 32 D C 2.152 178.454 176.300 0.004 0.000 0.984 32 D CA 1.315 55.324 54.000 0.015 0.000 0.834 32 D CB -0.332 40.496 40.800 0.046 0.000 0.955 32 D HN 0.397 nan 8.370 nan 0.000 0.465 33 G N 0.018 108.824 108.800 0.010 0.000 2.404 33 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 33 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 33 G C 1.715 176.604 174.900 -0.018 0.000 1.174 33 G CA 0.983 46.091 45.100 0.014 0.000 0.780 33 G HN 0.420 nan 8.290 nan 0.000 0.537 34 A N 0.811 123.598 122.820 -0.055 0.000 1.873 34 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 34 A C 2.302 179.766 177.584 -0.199 0.000 1.186 34 A CA 1.919 53.888 52.037 -0.113 0.000 0.616 34 A CB -0.361 18.557 19.000 -0.136 0.000 0.823 34 A HN 0.349 nan 8.150 nan 0.000 0.442 35 K N -0.275 119.975 120.400 -0.249 0.000 2.057 35 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 35 K C 2.341 178.893 176.600 -0.079 0.000 1.049 35 K CA 1.131 57.224 56.287 -0.323 0.000 0.931 35 K CB -0.370 32.020 32.500 -0.182 0.000 0.714 35 K HN 0.439 nan 8.250 nan 0.000 0.440 36 A N 1.621 124.424 122.820 -0.029 0.000 1.892 36 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 36 A C 2.389 179.983 177.584 0.018 0.000 1.188 36 A CA 2.160 54.206 52.037 0.016 0.000 0.631 36 A CB -0.805 18.206 19.000 0.019 0.000 0.822 36 A HN 0.370 nan 8.150 nan 0.000 0.447 37 A N -0.630 122.186 122.820 -0.006 0.000 1.930 37 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 37 A C 2.181 179.770 177.584 0.009 0.000 1.175 37 A CA 1.418 53.453 52.037 -0.003 0.000 0.627 37 A CB -0.500 18.488 19.000 -0.020 0.000 0.815 37 A HN 0.478 nan 8.150 nan 0.000 0.443 38 L N -0.610 120.616 121.223 0.004 0.000 2.044 38 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 38 L C 2.111 179.078 176.870 0.162 0.000 1.075 38 L CA 1.269 56.159 54.840 0.083 0.000 0.747 38 L CB -0.745 41.369 42.059 0.092 0.000 0.903 38 L HN 0.302 nan 8.230 nan 0.000 0.435 39 D N 0.209 120.724 120.400 0.192 0.000 2.092 39 D HA -0.256 4.384 4.640 -0.000 0.000 0.193 39 D C 1.952 178.307 176.300 0.091 0.000 0.994 39 D CA 1.357 55.457 54.000 0.166 0.000 0.828 39 D CB -0.159 40.731 40.800 0.150 0.000 0.963 39 D HN 0.347 nan 8.370 nan 0.000 0.450 40 E N 0.377 120.617 120.200 0.067 0.000 2.130 40 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 40 E C 1.669 178.291 176.600 0.037 0.000 0.998 40 E CA 1.219 57.646 56.400 0.044 0.000 0.806 40 E CB 0.003 29.723 29.700 0.033 0.000 0.738 40 E HN 0.204 nan 8.360 nan 0.000 0.459 41 A N -0.428 122.417 122.820 0.042 0.000 2.218 41 A HA 0.257 4.577 4.320 -0.000 0.000 0.209 41 A C 1.622 179.229 177.584 0.039 0.000 1.168 41 A CA 0.869 52.925 52.037 0.033 0.000 0.804 41 A CB -0.163 18.852 19.000 0.026 0.000 0.834 41 A HN 0.445 nan 8.150 nan 0.000 0.482 42 G N -1.802 107.029 108.800 0.052 0.000 2.147 42 G HA2 0.103 4.063 3.960 -0.000 0.000 0.244 42 G HA3 0.103 4.063 3.960 -0.000 0.000 0.244 42 G C 0.287 175.219 174.900 0.053 0.000 1.005 42 G CA 0.409 45.536 45.100 0.045 0.000 0.713 42 G HN 1.564 nan 8.290 nan 0.000 0.515 43 A N -0.086 122.786 122.820 0.087 0.000 2.312 43 A HA 0.932 5.252 4.320 -0.000 0.000 0.328 43 A C 0.667 178.335 177.584 0.140 0.000 1.158 43 A CA 0.685 52.787 52.037 0.108 0.000 0.821 43 A CB 0.936 20.004 19.000 0.114 0.000 1.170 43 A HN 1.639 nan 8.150 nan 0.000 0.490 44 T N -0.951 113.670 114.554 0.112 0.000 2.936 44 T HA 0.788 5.138 4.350 -0.000 0.000 0.282 44 T C -0.495 174.268 174.700 0.105 0.000 1.003 44 T CA -0.292 61.804 62.100 -0.005 0.000 1.005 44 T CB 0.900 69.805 68.868 0.063 0.000 1.097 44 T HN 1.270 nan 8.240 nan 0.000 0.532 45 Y N -2.260 118.130 120.300 0.150 0.000 2.656 45 Y HA 0.740 5.290 4.550 -0.000 0.000 0.334 45 Y C -1.659 174.275 175.900 0.058 0.000 1.179 45 Y CA -1.513 56.546 58.100 -0.068 0.000 1.050 45 Y CB 0.648 39.066 38.460 -0.070 0.000 1.308 45 Y HN 0.516 nan 8.280 nan 0.000 0.456 46 D N 0.794 121.293 120.400 0.165 0.000 2.457 46 D HA 0.626 5.266 4.640 -0.000 0.000 0.240 46 D C -1.199 175.190 176.300 0.148 0.000 1.041 46 D CA -0.458 53.673 54.000 0.218 0.000 0.861 46 D CB 2.965 43.949 40.800 0.308 0.000 1.394 46 D HN 0.465 nan 8.370 nan 0.000 0.473 47 V N 1.529 121.533 119.914 0.151 0.000 2.495 47 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 47 V C -0.241 175.894 176.094 0.069 0.000 1.031 47 V CA -0.807 61.547 62.300 0.089 0.000 0.871 47 V CB 2.108 33.994 31.823 0.105 0.000 0.988 47 V HN 0.301 nan 8.190 nan 0.000 0.432 48 V N 4.328 124.265 119.914 0.038 0.000 2.656 48 V HA 0.661 4.781 4.120 -0.000 0.000 0.307 48 V C -0.128 175.990 176.094 0.038 0.000 1.051 48 V CA 0.053 62.382 62.300 0.048 0.000 0.893 48 V CB 2.666 34.520 31.823 0.052 0.000 0.999 48 V HN 0.978 nan 8.190 nan 0.000 0.426 49 T N 6.294 120.876 114.554 0.047 0.000 2.794 49 T HA 0.652 5.002 4.350 -0.000 0.000 0.280 49 T C -0.389 174.337 174.700 0.044 0.000 0.987 49 T CA -0.277 61.848 62.100 0.042 0.000 0.993 49 T CB 1.332 70.226 68.868 0.043 0.000 0.939 49 T HN 1.001 nan 8.240 nan 0.000 0.449 50 V N 1.949 121.885 119.914 0.037 0.000 2.960 50 V HA 0.648 4.768 4.120 -0.000 0.000 0.315 50 V C -1.982 174.141 176.094 0.048 0.000 1.087 50 V CA -2.431 59.892 62.300 0.038 0.000 0.982 50 V CB 1.902 33.733 31.823 0.014 0.000 1.039 50 V HN 0.483 nan 8.190 nan 0.000 0.437 51 P HA 0.126 nan 4.420 nan 0.000 0.217 51 P C 0.638 178.021 177.300 0.138 0.000 1.150 51 P CA 1.822 64.973 63.100 0.084 0.000 0.832 51 P CB 0.271 32.014 31.700 0.073 0.000 0.787 52 G N -2.180 106.662 108.800 0.069 0.000 2.684 52 G HA2 0.463 4.423 3.960 -0.000 0.000 0.290 52 G HA3 0.463 4.423 3.960 -0.000 0.000 0.290 52 G C 0.639 175.515 174.900 -0.040 0.000 1.425 52 G CA 0.047 45.154 45.100 0.011 0.000 0.822 52 G HN 0.028 nan 8.290 nan 0.000 0.482 53 A N -0.342 122.428 122.820 -0.083 0.000 1.978 53 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 53 A C 2.313 179.844 177.584 -0.088 0.000 1.170 53 A CA 1.436 53.427 52.037 -0.077 0.000 0.636 53 A CB -0.546 18.403 19.000 -0.086 0.000 0.810 53 A HN 0.570 nan 8.150 nan 0.000 0.448 54 L N 0.101 121.267 121.223 -0.095 0.000 2.187 54 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 54 L C 2.024 178.840 176.870 -0.089 0.000 1.100 54 L CA 1.502 56.288 54.840 -0.090 0.000 0.765 54 L CB -0.472 41.544 42.059 -0.071 0.000 0.904 54 L HN 0.600 nan 8.230 nan 0.000 0.437 55 E N -0.411 119.742 120.200 -0.079 0.000 2.476 55 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 55 E C 1.870 178.384 176.600 -0.143 0.000 1.029 55 E CA 0.091 56.428 56.400 -0.104 0.000 0.896 55 E CB 0.079 29.743 29.700 -0.061 0.000 1.012 55 E HN 0.507 nan 8.360 nan 0.000 0.475 56 I N 2.401 122.899 120.570 -0.121 0.000 2.202 56 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 56 I C -0.344 175.662 176.117 -0.186 0.000 1.091 56 I CA 1.205 62.429 61.300 -0.126 0.000 1.368 56 I CB -1.264 36.681 38.000 -0.092 0.000 1.058 56 I HN 0.072 nan 8.210 nan 0.000 0.410 57 P HA -0.166 nan 4.420 nan 0.000 0.216 57 P C 1.477 178.592 177.300 -0.308 0.000 1.153 57 P CA 1.995 64.961 63.100 -0.223 0.000 0.848 57 P CB -0.027 31.570 31.700 -0.173 0.000 0.787 58 A N 0.047 122.651 122.820 -0.360 0.000 1.908 58 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 58 A C 2.376 179.375 177.584 -0.975 0.000 1.181 58 A CA 2.675 54.348 52.037 -0.606 0.000 0.627 58 A CB -2.004 16.644 19.000 -0.587 0.000 0.818 58 A HN 0.208 nan 8.150 nan 0.000 0.445 59 T N 0.367 114.511 114.554 -0.682 0.000 2.684 59 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 59 T C 1.782 176.321 174.700 -0.268 0.000 1.036 59 T CA 1.577 63.398 62.100 -0.465 0.000 1.148 59 T CB -0.440 68.319 68.868 -0.182 0.000 0.863 59 T HN 0.441 nan 8.240 nan 0.000 0.436 60 I N 0.944 121.331 120.570 -0.305 0.000 2.361 60 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 60 I C 2.770 178.703 176.117 -0.307 0.000 1.133 60 I CA 0.852 61.910 61.300 -0.404 0.000 1.413 60 I CB -0.363 37.256 38.000 -0.636 0.000 1.073 60 I HN 0.239 nan 8.210 nan 0.000 0.424 61 S N 0.647 116.182 115.700 -0.275 0.000 2.356 61 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 61 S C 2.049 176.703 174.600 0.089 0.000 1.032 61 S CA 1.371 59.492 58.200 -0.132 0.000 1.005 61 S CB -0.362 62.740 63.200 -0.163 0.000 0.867 61 S HN 0.385 nan 8.310 nan 0.000 0.449 62 F N 1.517 121.457 119.950 -0.016 0.000 2.126 62 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 62 F C 2.779 178.622 175.800 0.071 0.000 1.096 62 F CA 0.521 58.535 58.000 0.025 0.000 1.255 62 F CB -0.479 38.537 39.000 0.027 0.000 0.997 62 F HN 0.327 nan 8.300 nan 0.000 0.479 63 A N 0.698 123.693 122.820 0.290 0.000 1.902 63 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 63 A C 2.154 179.930 177.584 0.322 0.000 1.181 63 A CA 1.296 53.539 52.037 0.342 0.000 0.623 63 A CB -1.045 18.210 19.000 0.425 0.000 0.818 63 A HN 0.372 nan 8.150 nan 0.000 0.443 64 L N -0.658 120.699 121.223 0.223 0.000 2.017 64 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 64 L C 2.146 179.106 176.870 0.150 0.000 1.073 64 L CA 1.605 56.557 54.840 0.186 0.000 0.745 64 L CB -0.687 41.419 42.059 0.079 0.000 0.894 64 L HN 0.281 nan 8.230 nan 0.000 0.432 65 D N 0.007 120.491 120.400 0.141 0.000 2.144 65 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 65 D C 2.129 178.493 176.300 0.106 0.000 0.978 65 D CA 1.345 55.413 54.000 0.113 0.000 0.833 65 D CB -0.321 40.550 40.800 0.119 0.000 0.961 65 D HN 0.302 nan 8.370 nan 0.000 0.470 66 G N 0.731 109.613 108.800 0.137 0.000 2.421 66 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 66 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 66 G C 1.720 176.683 174.900 0.104 0.000 1.171 66 G CA 1.275 46.445 45.100 0.117 0.000 0.775 66 G HN 0.385 nan 8.290 nan 0.000 0.543 67 A N 1.187 124.088 122.820 0.135 0.000 1.908 67 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 67 A C 2.037 179.662 177.584 0.069 0.000 1.181 67 A CA 2.112 54.208 52.037 0.099 0.000 0.627 67 A CB -0.485 18.598 19.000 0.137 0.000 0.818 67 A HN 0.298 nan 8.150 nan 0.000 0.445 68 D N -0.183 120.262 120.400 0.075 0.000 2.309 68 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 68 D C 0.692 177.016 176.300 0.040 0.000 0.968 68 D CA 0.875 54.908 54.000 0.054 0.000 0.882 68 D CB -0.471 40.362 40.800 0.055 0.000 0.918 68 D HN 0.661 nan 8.370 nan 0.000 0.503 69 N N -0.594 118.131 118.700 0.041 0.000 2.279 69 N HA 0.231 4.971 4.740 -0.000 0.000 0.226 69 N C 0.857 176.380 175.510 0.022 0.000 1.126 69 N CA 0.090 53.157 53.050 0.028 0.000 0.846 69 N CB 1.214 39.717 38.487 0.027 0.000 1.050 69 N HN 0.066 nan 8.380 nan 0.000 0.502 70 G N 0.230 109.043 108.800 0.021 0.000 2.175 70 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 70 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 70 G C 0.522 175.426 174.900 0.008 0.000 0.982 70 G CA -0.164 44.943 45.100 0.010 0.000 0.641 70 G HN 0.492 nan 8.290 nan 0.000 0.527 71 G N -0.438 108.375 108.800 0.023 0.000 2.653 71 G HA2 0.501 4.461 3.960 -0.000 0.000 0.265 71 G HA3 0.501 4.461 3.960 -0.000 0.000 0.265 71 G C 0.519 175.411 174.900 -0.012 0.000 1.237 71 G CA 0.594 45.708 45.100 0.025 0.000 0.946 71 G HN 0.720 nan 8.290 nan 0.000 0.522 72 T N 0.202 114.729 114.554 -0.044 0.000 2.933 72 T HA 0.139 4.489 4.350 -0.000 0.000 0.306 72 T C 0.243 174.775 174.700 -0.280 0.000 1.045 72 T CA 0.747 62.721 62.100 -0.209 0.000 1.143 72 T CB 0.807 69.476 68.868 -0.333 0.000 1.003 72 T HN 0.508 nan 8.240 nan 0.000 0.540 73 E N 2.405 122.436 120.200 -0.282 0.000 2.055 73 E HA 0.305 4.655 4.350 -0.000 0.000 0.274 73 E C -1.387 175.065 176.600 -0.246 0.000 0.949 73 E CA -0.439 55.865 56.400 -0.160 0.000 0.775 73 E CB 0.204 29.866 29.700 -0.064 0.000 1.097 73 E HN 0.525 nan 8.360 nan 0.000 0.404 74 Y N 2.639 122.941 120.300 0.004 0.000 2.310 74 Y HA 0.180 4.730 4.550 -0.000 0.000 0.326 74 Y C 1.172 176.956 175.900 -0.195 0.000 1.151 74 Y CA -0.398 57.585 58.100 -0.194 0.000 1.195 74 Y CB 1.288 39.396 38.460 -0.587 0.000 1.210 74 Y HN 0.541 nan 8.280 nan 0.000 0.483 75 D N 1.505 121.888 120.400 -0.027 0.000 2.289 75 D HA 0.131 4.771 4.640 -0.000 0.000 0.207 75 D C 0.769 177.035 176.300 -0.056 0.000 0.966 75 D CA 0.799 54.791 54.000 -0.012 0.000 0.868 75 D CB 0.564 41.372 40.800 0.013 0.000 0.943 75 D HN 0.780 nan 8.370 nan 0.000 0.514 76 G N -0.571 108.078 108.800 -0.252 0.000 2.550 76 G HA2 0.474 4.434 3.960 -0.000 0.000 0.293 76 G HA3 0.474 4.434 3.960 -0.000 0.000 0.293 76 G C -1.867 172.641 174.900 -0.654 0.000 1.402 76 G CA -0.824 44.139 45.100 -0.229 0.000 0.784 76 G HN -0.045 nan 8.290 nan 0.000 0.482 77 F N -0.881 119.049 119.950 -0.034 0.000 2.588 77 F HA 0.654 5.181 4.527 0.000 0.000 0.310 77 F C -0.150 175.605 175.800 -0.076 0.000 1.082 77 F CA -0.979 56.969 58.000 -0.087 0.000 0.929 77 F CB 2.803 41.746 39.000 -0.095 0.000 1.254 77 F HN 0.290 nan 8.300 nan 0.000 0.455 78 V N 2.238 122.192 119.914 0.067 0.000 2.376 78 V HA 0.709 4.829 4.120 -0.000 0.000 0.287 78 V C -0.324 175.779 176.094 0.015 0.000 1.015 78 V CA -0.962 61.346 62.300 0.014 0.000 0.834 78 V CB 1.224 33.017 31.823 -0.049 0.000 1.001 78 V HN 0.897 nan 8.190 nan 0.000 0.428 79 A N 6.896 129.726 122.820 0.017 0.000 2.269 79 A HA 0.821 5.141 4.320 -0.000 0.000 0.302 79 A C -0.554 177.026 177.584 -0.007 0.000 1.266 79 A CA -0.262 51.773 52.037 -0.003 0.000 0.894 79 A CB 0.220 19.209 19.000 -0.017 0.000 1.147 79 A HN 0.811 nan 8.150 nan 0.000 0.537 80 L N 2.643 123.860 121.223 -0.010 0.000 2.346 80 L HA 0.850 5.191 4.340 -0.000 0.000 0.276 80 L C 0.545 177.415 176.870 -0.000 0.000 1.006 80 L CA -0.412 54.424 54.840 -0.006 0.000 0.817 80 L CB 2.292 44.345 42.059 -0.009 0.000 1.272 80 L HN 0.888 nan 8.230 nan 0.000 0.421 81 G N 0.666 109.468 108.800 0.003 0.000 2.523 81 G HA2 0.579 4.539 3.960 -0.000 0.000 0.291 81 G HA3 0.579 4.539 3.960 -0.000 0.000 0.291 81 G C -1.622 173.290 174.900 0.020 0.000 1.450 81 G CA -0.332 44.779 45.100 0.018 0.000 0.790 81 G HN 0.345 nan 8.290 nan 0.000 0.496 82 T N -0.208 114.389 114.554 0.072 0.000 2.971 82 T HA 0.601 4.951 4.350 -0.000 0.000 0.304 82 T C -1.017 173.777 174.700 0.157 0.000 1.038 82 T CA -0.402 61.739 62.100 0.069 0.000 1.007 82 T CB 1.875 70.767 68.868 0.042 0.000 1.055 82 T HN 0.725 nan 8.240 nan 0.000 0.451 83 V N 4.412 124.372 119.914 0.077 0.000 2.483 83 V HA 0.552 4.672 4.120 -0.000 0.000 0.297 83 V C -0.611 175.528 176.094 0.075 0.000 1.027 83 V CA -0.789 61.597 62.300 0.142 0.000 0.855 83 V CB 1.692 33.554 31.823 0.066 0.000 0.995 83 V HN 0.806 nan 8.190 nan 0.000 0.424 84 I N 4.538 125.183 120.570 0.126 0.000 2.354 84 I HA 0.472 4.642 4.170 -0.000 0.000 0.286 84 I C 0.487 176.372 176.117 -0.387 0.000 1.007 84 I CA -0.542 60.682 61.300 -0.127 0.000 1.167 84 I CB 1.339 39.199 38.000 -0.233 0.000 1.320 84 I HN 0.597 nan 8.210 nan 0.000 0.458 85 R N 5.005 125.291 120.500 -0.356 0.000 2.399 85 R HA 0.196 4.536 4.340 -0.000 0.000 0.324 85 R C 0.584 176.477 176.300 -0.678 0.000 1.030 85 R CA 0.330 56.114 56.100 -0.526 0.000 0.984 85 R CB 0.556 30.727 30.300 -0.215 0.000 0.961 85 R HN 0.886 nan 8.270 nan 0.000 0.433 86 G N 3.262 111.341 108.800 -1.202 0.000 2.571 86 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.225 86 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.225 86 G C 0.437 175.216 174.900 -0.202 0.000 1.731 86 G CA 0.082 44.827 45.100 -0.591 0.000 0.858 86 G HN 0.676 nan 8.290 nan 0.000 0.611 87 E N -1.095 119.111 120.200 0.011 0.000 2.489 87 E HA 0.145 4.495 4.350 -0.000 0.000 0.208 87 E C 0.249 177.016 176.600 0.279 0.000 0.814 87 E CA -0.053 56.427 56.400 0.133 0.000 1.348 87 E CB 0.774 30.552 29.700 0.129 0.000 1.334 87 E HN 0.196 nan 8.360 nan 0.000 0.672 88 T N 0.486 115.341 114.554 0.502 0.000 2.898 88 T HA 0.026 4.376 4.350 -0.000 0.000 0.301 88 T C 0.036 175.054 174.700 0.530 0.000 1.049 88 T CA 0.172 62.555 62.100 0.473 0.000 1.095 88 T CB 0.460 69.523 68.868 0.325 0.000 0.976 88 T HN 0.091 nan 8.240 nan 0.000 0.539 89 Y N 0.668 121.086 120.300 0.196 0.000 2.523 89 Y HA 0.039 4.589 4.550 0.000 0.000 0.279 89 Y C 2.368 178.318 175.900 0.084 0.000 1.139 89 Y CA 0.672 58.856 58.100 0.140 0.000 1.296 89 Y CB -0.048 38.454 38.460 0.071 0.000 1.045 89 Y HN 0.787 nan 8.280 nan 0.000 0.538 90 H N -0.761 118.316 119.070 0.011 0.000 2.545 90 H HA -0.127 4.429 4.556 -0.000 0.000 0.282 90 H C 1.208 176.373 175.328 -0.271 0.000 1.020 90 H CA 1.243 57.187 56.048 -0.174 0.000 1.243 90 H CB -0.142 29.442 29.762 -0.296 0.000 1.377 90 H HN 0.370 nan 8.280 nan 0.000 0.581 91 F N 0.564 120.528 119.950 0.023 0.000 2.206 91 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 91 F C 2.134 177.849 175.800 -0.141 0.000 1.090 91 F CA 0.970 58.942 58.000 -0.046 0.000 1.323 91 F CB -0.020 38.965 39.000 -0.026 0.000 1.028 91 F HN 0.133 nan 8.300 nan 0.000 0.492 92 D N 0.600 120.982 120.400 -0.031 0.000 2.117 92 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 92 D C 2.304 178.511 176.300 -0.156 0.000 0.982 92 D CA 1.199 55.106 54.000 -0.155 0.000 0.828 92 D CB -0.302 40.288 40.800 -0.350 0.000 0.967 92 D HN 0.186 nan 8.370 nan 0.000 0.464 93 I N 0.256 120.707 120.570 -0.198 0.000 2.208 93 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 93 I C 2.158 178.105 176.117 -0.282 0.000 1.097 93 I CA 0.679 61.826 61.300 -0.256 0.000 1.363 93 I CB -0.218 37.546 38.000 -0.393 0.000 1.051 93 I HN -0.041 nan 8.210 nan 0.000 0.413 94 V N 0.234 119.957 119.914 -0.319 0.000 2.295 94 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 94 V C 2.524 178.528 176.094 -0.149 0.000 1.049 94 V CA 2.189 64.346 62.300 -0.238 0.000 1.024 94 V CB -0.634 31.066 31.823 -0.205 0.000 0.648 94 V HN 0.379 nan 8.190 nan 0.000 0.447 95 S N 0.625 116.257 115.700 -0.114 0.000 2.351 95 S HA -0.211 4.259 4.470 -0.000 0.000 0.220 95 S C 1.895 176.439 174.600 -0.094 0.000 1.035 95 S CA 1.698 59.844 58.200 -0.089 0.000 1.031 95 S CB -0.557 62.598 63.200 -0.076 0.000 0.928 95 S HN 0.612 nan 8.310 nan 0.000 0.433 96 N N 1.181 119.820 118.700 -0.101 0.000 2.043 96 N HA -0.113 4.627 4.740 -0.000 0.000 0.193 96 N C 1.690 177.146 175.510 -0.089 0.000 1.037 96 N CA 1.216 54.212 53.050 -0.089 0.000 0.851 96 N CB -0.480 37.954 38.487 -0.088 0.000 1.027 96 N HN 0.349 nan 8.380 nan 0.000 0.422 97 E N 0.788 120.925 120.200 -0.106 0.000 2.072 97 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 97 E C 2.173 178.716 176.600 -0.096 0.000 0.985 97 E CA 0.896 57.236 56.400 -0.100 0.000 0.801 97 E CB -0.540 29.090 29.700 -0.116 0.000 0.750 97 E HN 0.472 nan 8.360 nan 0.000 0.452 98 S N 0.254 115.893 115.700 -0.101 0.000 2.356 98 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 98 S C 2.446 176.997 174.600 -0.083 0.000 1.032 98 S CA 1.308 59.452 58.200 -0.095 0.000 1.005 98 S CB -0.838 62.307 63.200 -0.092 0.000 0.867 98 S HN 0.258 nan 8.310 nan 0.000 0.449 99 C N 1.832 121.087 119.300 -0.074 0.000 2.446 99 C HA 0.128 4.588 4.460 -0.000 0.000 0.277 99 C C 2.986 177.940 174.990 -0.060 0.000 1.275 99 C CA 0.854 59.835 59.018 -0.062 0.000 1.727 99 C CB -1.364 26.342 27.740 -0.057 0.000 2.010 99 C HN 0.703 nan 8.230 nan 0.000 0.486 100 R N 1.468 121.930 120.500 -0.063 0.000 2.080 100 R HA -0.166 4.174 4.340 -0.000 0.000 0.236 100 R C 2.216 178.478 176.300 -0.062 0.000 1.137 100 R CA 2.075 58.140 56.100 -0.058 0.000 0.943 100 R CB -0.502 29.763 30.300 -0.058 0.000 0.846 100 R HN 0.456 nan 8.270 nan 0.000 0.431 101 A N 1.142 123.918 122.820 -0.073 0.000 1.933 101 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 101 A C 2.271 179.801 177.584 -0.090 0.000 1.175 101 A CA 1.119 53.107 52.037 -0.082 0.000 0.628 101 A CB -0.466 18.477 19.000 -0.095 0.000 0.814 101 A HN 0.373 nan 8.150 nan 0.000 0.444 102 L N -0.923 120.247 121.223 -0.088 0.000 2.017 102 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 102 L C 2.849 179.677 176.870 -0.070 0.000 1.073 102 L CA 1.885 56.672 54.840 -0.089 0.000 0.745 102 L CB -1.023 40.992 42.059 -0.073 0.000 0.894 102 L HN 0.354 nan 8.230 nan 0.000 0.432 103 T N -0.674 113.848 114.554 -0.054 0.000 2.652 103 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 103 T C 1.445 176.118 174.700 -0.045 0.000 1.039 103 T CA 1.811 63.886 62.100 -0.042 0.000 1.153 103 T CB -0.301 68.546 68.868 -0.036 0.000 0.863 103 T HN 0.302 nan 8.240 nan 0.000 0.428 104 D N 0.670 121.040 120.400 -0.050 0.000 2.133 104 D HA -0.064 4.576 4.640 -0.000 0.000 0.195 104 D C 1.955 178.223 176.300 -0.055 0.000 0.997 104 D CA 0.538 54.509 54.000 -0.049 0.000 0.840 104 D CB -0.494 40.276 40.800 -0.051 0.000 0.947 104 D HN 0.108 nan 8.370 nan 0.000 0.452 105 L N 0.853 122.033 121.223 -0.072 0.000 2.017 105 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 105 L C 2.365 179.192 176.870 -0.073 0.000 1.073 105 L CA 1.883 56.669 54.840 -0.090 0.000 0.745 105 L CB -1.084 40.893 42.059 -0.136 0.000 0.894 105 L HN 0.105 nan 8.230 nan 0.000 0.432 106 S N -2.152 113.513 115.700 -0.059 0.000 2.399 106 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 106 S C 1.915 176.503 174.600 -0.021 0.000 1.022 106 S CA 1.396 59.578 58.200 -0.029 0.000 0.983 106 S CB -0.958 62.234 63.200 -0.014 0.000 0.803 106 S HN 0.217 nan 8.310 nan 0.000 0.480 107 V N 2.100 121.996 119.914 -0.030 0.000 2.273 107 V HA -0.049 4.071 4.120 -0.000 0.000 0.242 107 V C 2.739 178.817 176.094 -0.027 0.000 1.035 107 V CA 1.902 64.184 62.300 -0.030 0.000 1.013 107 V CB -0.807 30.997 31.823 -0.033 0.000 0.652 107 V HN 0.498 nan 8.190 nan 0.000 0.452 108 E N -0.146 120.036 120.200 -0.030 0.000 2.153 108 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 108 E C 1.863 178.452 176.600 -0.018 0.000 0.988 108 E CA 1.117 57.502 56.400 -0.025 0.000 0.811 108 E CB 0.025 29.707 29.700 -0.030 0.000 0.746 108 E HN 0.510 nan 8.360 nan 0.000 0.466 109 E N -0.249 119.939 120.200 -0.019 0.000 2.481 109 E HA 0.107 4.457 4.350 -0.000 0.000 0.198 109 E C -0.028 176.582 176.600 0.016 0.000 1.027 109 E CA 0.000 56.398 56.400 -0.004 0.000 0.900 109 E CB 0.812 30.500 29.700 -0.019 0.000 0.993 109 E HN -0.076 nan 8.360 nan 0.000 0.482 110 S N 0.932 116.636 115.700 0.008 0.000 3.524 110 S HA -0.192 4.278 4.470 -0.000 0.000 0.377 110 S C 0.366 174.998 174.600 0.053 0.000 0.949 110 S CA 0.704 58.916 58.200 0.019 0.000 1.264 110 S CB -2.100 61.110 63.200 0.017 0.000 0.918 110 S HN 0.450 nan 8.310 nan 0.000 0.517 111 I N -2.505 118.103 120.570 0.063 0.000 2.797 111 I HA 0.915 5.085 4.170 -0.000 0.000 0.307 111 I C 0.076 176.269 176.117 0.127 0.000 1.033 111 I CA -1.535 59.842 61.300 0.128 0.000 1.071 111 I CB 2.052 40.161 38.000 0.182 0.000 1.255 111 I HN 0.161 nan 8.210 nan 0.000 0.445 112 A N 5.914 128.834 122.820 0.168 0.000 2.302 112 A HA 0.736 5.056 4.320 -0.000 0.000 0.295 112 A C -0.424 177.268 177.584 0.179 0.000 1.235 112 A CA -0.271 51.843 52.037 0.130 0.000 0.876 112 A CB -0.180 18.876 19.000 0.093 0.000 1.133 112 A HN 0.659 nan 8.150 nan 0.000 0.533 113 I N 2.627 123.267 120.570 0.115 0.000 2.512 113 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 113 I C 0.578 176.729 176.117 0.056 0.000 1.069 113 I CA -0.538 60.830 61.300 0.113 0.000 1.056 113 I CB 2.340 40.377 38.000 0.062 0.000 1.229 113 I HN 0.698 nan 8.210 nan 0.000 0.429 114 G N 4.045 112.873 108.800 0.047 0.000 2.319 114 G HA2 0.175 4.135 3.960 -0.000 0.000 0.308 114 G HA3 0.175 4.135 3.960 -0.000 0.000 0.308 114 G C -0.483 174.436 174.900 0.032 0.000 1.117 114 G CA -0.353 44.759 45.100 0.019 0.000 0.903 114 G HN 0.580 nan 8.290 nan 0.000 0.436 115 N N 1.979 120.706 118.700 0.045 0.000 2.437 115 N HA 0.250 4.990 4.740 -0.000 0.000 0.243 115 N C 0.728 176.271 175.510 0.055 0.000 1.041 115 N CA -0.253 52.820 53.050 0.037 0.000 0.940 115 N CB 1.395 39.899 38.487 0.028 0.000 1.133 115 N HN 0.451 nan 8.380 nan 0.000 0.506 116 G N 3.768 112.588 108.800 0.033 0.000 4.044 116 G HA2 0.243 4.203 3.960 -0.000 0.000 0.297 116 G HA3 0.243 4.203 3.960 -0.000 0.000 0.297 116 G C 0.319 175.222 174.900 0.004 0.000 1.101 116 G CA -0.268 44.853 45.100 0.035 0.000 0.884 116 G HN 0.579 nan 8.290 nan 0.000 0.538 117 I N 1.650 122.213 120.570 -0.011 0.000 2.308 117 I HA 0.179 4.349 4.170 -0.000 0.000 0.293 117 I C -0.329 175.759 176.117 -0.048 0.000 1.078 117 I CA -0.672 60.612 61.300 -0.028 0.000 1.292 117 I CB 1.274 39.251 38.000 -0.037 0.000 1.423 117 I HN -0.080 nan 8.210 nan 0.000 0.493 118 L N 6.712 127.903 121.223 -0.054 0.000 2.380 118 L HA 0.279 4.619 4.340 -0.000 0.000 0.273 118 L C 0.236 177.049 176.870 -0.096 0.000 1.138 118 L CA 0.732 55.516 54.840 -0.094 0.000 0.832 118 L CB 1.065 43.070 42.059 -0.090 0.000 1.124 118 L HN 0.479 nan 8.230 nan 0.000 0.454 119 T N 4.272 118.744 114.554 -0.136 0.000 2.963 119 T HA 0.578 4.928 4.350 -0.000 0.000 0.328 119 T C -0.514 174.096 174.700 -0.150 0.000 1.048 119 T CA -0.487 61.546 62.100 -0.112 0.000 1.033 119 T CB 0.854 69.662 68.868 -0.099 0.000 1.010 119 T HN 0.424 nan 8.240 nan 0.000 0.469 120 V N 1.028 120.862 119.914 -0.134 0.000 3.113 120 V HA 0.719 4.839 4.120 -0.000 0.000 0.316 120 V C 0.958 176.979 176.094 -0.120 0.000 1.125 120 V CA -0.941 61.283 62.300 -0.128 0.000 1.026 120 V CB 2.048 33.813 31.823 -0.096 0.000 1.080 120 V HN 0.450 nan 8.190 nan 0.000 0.444 121 E N 1.556 121.697 120.200 -0.099 0.000 2.051 121 E HA 0.077 4.427 4.350 -0.000 0.000 0.189 121 E C 0.403 176.928 176.600 -0.125 0.000 0.979 121 E CA 1.784 58.120 56.400 -0.107 0.000 0.803 121 E CB -0.040 29.617 29.700 -0.071 0.000 0.761 121 E HN 1.016 nan 8.360 nan 0.000 0.451 122 N N -2.028 116.615 118.700 -0.095 0.000 2.571 122 N HA 0.096 4.836 4.740 -0.000 0.000 0.273 122 N C 0.179 175.635 175.510 -0.091 0.000 1.340 122 N CA -0.550 52.444 53.050 -0.093 0.000 0.789 122 N CB 0.577 39.034 38.487 -0.050 0.000 1.514 122 N HN -0.108 nan 8.380 nan 0.000 0.499 123 E N -0.322 119.825 120.200 -0.088 0.000 2.209 123 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 123 E C 1.028 177.674 176.600 0.077 0.000 0.993 123 E CA 1.142 57.493 56.400 -0.082 0.000 0.819 123 E CB 0.079 29.774 29.700 -0.009 0.000 0.745 123 E HN 0.723 nan 8.360 nan 0.000 0.477 124 E N 0.312 120.569 120.200 0.094 0.000 2.058 124 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 124 E C 2.218 178.890 176.600 0.119 0.000 0.997 124 E CA 1.796 58.278 56.400 0.137 0.000 0.801 124 E CB -0.038 29.701 29.700 0.064 0.000 0.746 124 E HN 0.533 nan 8.360 nan 0.000 0.450 125 Q N -0.371 119.468 119.800 0.064 0.000 2.230 125 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 125 Q C 2.085 178.164 176.000 0.132 0.000 0.963 125 Q CA 0.896 56.755 55.803 0.092 0.000 0.866 125 Q CB -0.130 28.683 28.738 0.124 0.000 0.931 125 Q HN 0.187 nan 8.270 nan 0.000 0.452 126 A N 1.431 124.248 122.820 -0.005 0.000 1.883 126 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 126 A C 1.651 179.128 177.584 -0.179 0.000 1.186 126 A CA 1.398 53.344 52.037 -0.152 0.000 0.624 126 A CB -1.199 17.567 19.000 -0.390 0.000 0.822 126 A HN 0.612 nan 8.150 nan 0.000 0.444 127 W N -0.520 120.769 121.300 -0.019 0.000 2.363 127 W HA -0.085 4.575 4.660 -0.000 0.000 0.296 127 W C 2.249 178.739 176.519 -0.049 0.000 1.212 127 W CA 1.078 58.407 57.345 -0.026 0.000 1.260 127 W CB -0.458 28.980 29.460 -0.035 0.000 1.131 127 W HN 0.124 nan 8.180 nan 0.000 0.530 128 V N -0.247 119.733 119.914 0.110 0.000 2.469 128 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 128 V C 2.018 177.971 176.094 -0.235 0.000 1.064 128 V CA 1.792 64.038 62.300 -0.090 0.000 1.066 128 V CB -0.801 30.892 31.823 -0.216 0.000 0.667 128 V HN 0.319 nan 8.190 nan 0.000 0.461 129 H N -0.908 118.161 119.070 -0.000 0.000 2.486 129 H HA 0.256 4.812 4.556 -0.000 0.000 0.287 129 H C 2.295 177.609 175.328 -0.023 0.000 1.010 129 H CA 1.188 57.218 56.048 -0.030 0.000 1.324 129 H CB 0.124 29.847 29.762 -0.064 0.000 1.446 129 H HN 0.460 nan 8.280 nan 0.000 0.537 130 A N 1.699 124.555 122.820 0.061 0.000 1.930 130 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 130 A C 1.353 178.981 177.584 0.073 0.000 1.176 130 A CA 0.164 52.209 52.037 0.014 0.000 0.632 130 A CB -0.185 18.730 19.000 -0.142 0.000 0.819 130 A HN 0.180 nan 8.150 nan 0.000 0.445 131 R N -0.195 120.384 120.500 0.132 0.000 2.537 131 R HA 0.174 4.514 4.340 -0.000 0.000 0.280 131 R C 1.101 177.453 176.300 0.086 0.000 1.058 131 R CA -0.119 56.069 56.100 0.147 0.000 1.057 131 R CB 0.471 30.876 30.300 0.176 0.000 0.973 131 R HN 0.463 nan 8.270 nan 0.000 0.438 132 R N 2.002 122.549 120.500 0.078 0.000 2.189 132 R HA -0.153 4.187 4.340 -0.000 0.000 0.223 132 R C 0.460 176.788 176.300 0.048 0.000 1.092 132 R CA 1.448 57.583 56.100 0.059 0.000 0.989 132 R CB 0.295 30.627 30.300 0.052 0.000 0.876 132 R HN 0.564 nan 8.270 nan 0.000 0.457 133 E N 0.119 120.347 120.200 0.047 0.000 2.427 133 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 133 E C 0.268 176.880 176.600 0.019 0.000 1.028 133 E CA 0.624 57.042 56.400 0.030 0.000 0.864 133 E CB 0.174 29.889 29.700 0.024 0.000 0.813 133 E HN 0.334 nan 8.360 nan 0.000 0.514 134 D N -0.827 119.585 120.400 0.021 0.000 3.318 134 D HA 0.146 4.786 4.640 -0.000 0.000 0.210 134 D C 1.299 177.589 176.300 -0.018 0.000 1.157 134 D CA -0.366 53.628 54.000 -0.010 0.000 1.234 134 D CB 0.494 41.279 40.800 -0.024 0.000 1.003 134 D HN -0.224 nan 8.370 nan 0.000 0.316 135 K N 0.981 121.347 120.400 -0.056 0.000 2.283 135 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 135 K C -0.128 176.489 176.600 0.029 0.000 1.048 135 K CA 0.448 56.711 56.287 -0.040 0.000 0.948 135 K CB -0.438 32.016 32.500 -0.077 0.000 0.742 135 K HN 0.357 nan 8.250 nan 0.000 0.458 136 D N 1.028 121.457 120.400 0.048 0.000 2.740 136 D HA -0.176 4.464 4.640 -0.000 0.000 0.231 136 D C 0.823 177.193 176.300 0.117 0.000 1.194 136 D CA 0.732 54.779 54.000 0.079 0.000 0.673 136 D CB -0.526 40.323 40.800 0.081 0.000 0.995 136 D HN 0.062 nan 8.370 nan 0.000 0.411 137 K N 0.109 120.572 120.400 0.105 0.000 2.103 137 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 137 K C 2.186 178.868 176.600 0.137 0.000 1.048 137 K CA 2.061 58.423 56.287 0.124 0.000 0.930 137 K CB -0.667 31.880 32.500 0.078 0.000 0.716 137 K HN 0.375 nan 8.250 nan 0.000 0.444 138 G N -0.663 108.187 108.800 0.082 0.000 2.422 138 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 138 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 138 G C 1.580 176.509 174.900 0.048 0.000 1.146 138 G CA 0.798 45.927 45.100 0.048 0.000 0.769 138 G HN 0.482 nan 8.290 nan 0.000 0.547 139 G N 0.159 109.002 108.800 0.071 0.000 2.394 139 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.215 139 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.215 139 G C 1.596 176.539 174.900 0.072 0.000 1.165 139 G CA 0.707 45.840 45.100 0.054 0.000 0.784 139 G HN 0.330 nan 8.290 nan 0.000 0.535 140 F N 2.393 122.345 119.950 0.003 0.000 2.134 140 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 140 F C 2.780 178.581 175.800 0.001 0.000 1.097 140 F CA 1.373 59.376 58.000 0.006 0.000 1.264 140 F CB -0.110 38.898 39.000 0.014 0.000 1.001 140 F HN 0.224 nan 8.300 nan 0.000 0.479 141 A N 0.187 123.084 122.820 0.129 0.000 1.873 141 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 141 A C 2.405 179.959 177.584 -0.050 0.000 1.186 141 A CA 1.693 53.757 52.037 0.045 0.000 0.616 141 A CB -1.548 17.494 19.000 0.071 0.000 0.823 141 A HN 0.464 nan 8.150 nan 0.000 0.442 142 A N -0.210 122.580 122.820 -0.051 0.000 1.902 142 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 142 A C 2.257 179.785 177.584 -0.093 0.000 1.181 142 A CA 1.584 53.578 52.037 -0.072 0.000 0.623 142 A CB -0.473 18.480 19.000 -0.078 0.000 0.818 142 A HN 0.544 nan 8.150 nan 0.000 0.443 143 R N -0.670 119.749 120.500 -0.135 0.000 2.092 143 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 143 R C 2.473 178.644 176.300 -0.215 0.000 1.119 143 R CA 1.058 57.057 56.100 -0.169 0.000 0.970 143 R CB -0.433 29.742 30.300 -0.208 0.000 0.864 143 R HN 0.521 nan 8.270 nan 0.000 0.440 144 A N 1.363 124.003 122.820 -0.301 0.000 1.902 144 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 144 A C 2.379 179.899 177.584 -0.107 0.000 1.181 144 A CA 1.705 53.591 52.037 -0.252 0.000 0.623 144 A CB -0.611 18.241 19.000 -0.246 0.000 0.818 144 A HN 0.390 nan 8.150 nan 0.000 0.443 145 A N -0.192 122.584 122.820 -0.073 0.000 1.902 145 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 145 A C 2.184 179.754 177.584 -0.022 0.000 1.181 145 A CA 1.562 53.584 52.037 -0.024 0.000 0.623 145 A CB -0.644 18.345 19.000 -0.018 0.000 0.818 145 A HN 0.481 nan 8.150 nan 0.000 0.443 146 L N -0.888 120.311 121.223 -0.040 0.000 2.017 146 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 146 L C 2.821 179.678 176.870 -0.022 0.000 1.073 146 L CA 1.838 56.662 54.840 -0.027 0.000 0.745 146 L CB -1.033 41.007 42.059 -0.032 0.000 0.894 146 L HN 0.338 nan 8.230 nan 0.000 0.432 147 T N -0.469 114.059 114.554 -0.043 0.000 2.720 147 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 147 T C 1.935 176.637 174.700 0.004 0.000 1.037 147 T CA 1.278 63.360 62.100 -0.030 0.000 1.144 147 T CB -0.100 68.734 68.868 -0.056 0.000 0.864 147 T HN 0.138 nan 8.240 nan 0.000 0.444 148 M N 0.300 119.905 119.600 0.009 0.000 2.319 148 M HA 0.142 4.622 4.480 -0.000 0.000 0.265 148 M C 2.224 178.557 176.300 0.056 0.000 1.068 148 M CA 0.980 56.306 55.300 0.043 0.000 1.118 148 M CB -1.041 31.583 32.600 0.040 0.000 1.395 148 M HN 0.293 nan 8.290 nan 0.000 0.435 149 I N -0.355 120.237 120.570 0.037 0.000 2.252 149 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 149 I C 2.487 178.628 176.117 0.039 0.000 1.102 149 I CA 1.268 62.592 61.300 0.040 0.000 1.385 149 I CB -0.762 37.251 38.000 0.022 0.000 1.064 149 I HN 0.303 nan 8.210 nan 0.000 0.414 150 G N 0.935 109.750 108.800 0.024 0.000 2.402 150 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 150 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 150 G C 1.700 176.612 174.900 0.019 0.000 1.162 150 G CA 0.364 45.471 45.100 0.012 0.000 0.777 150 G HN 0.235 nan 8.290 nan 0.000 0.539 151 L N -0.258 120.998 121.223 0.056 0.000 2.056 151 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 151 L C 2.944 179.948 176.870 0.223 0.000 1.078 151 L CA 1.073 55.985 54.840 0.120 0.000 0.749 151 L CB -0.408 41.785 42.059 0.224 0.000 0.901 151 L HN 0.186 nan 8.230 nan 0.000 0.433 152 R N 0.731 121.336 120.500 0.176 0.000 2.091 152 R HA -0.240 4.100 4.340 -0.000 0.000 0.238 152 R C 2.349 178.733 176.300 0.139 0.000 1.136 152 R CA 1.879 58.081 56.100 0.170 0.000 0.959 152 R CB -0.075 30.292 30.300 0.111 0.000 0.856 152 R HN 0.242 nan 8.270 nan 0.000 0.437 153 K N 0.563 121.011 120.400 0.081 0.000 2.025 153 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 153 K C 2.130 178.739 176.600 0.016 0.000 1.049 153 K CA 1.470 57.784 56.287 0.044 0.000 0.933 153 K CB -0.040 32.473 32.500 0.021 0.000 0.714 153 K HN 0.019 nan 8.250 nan 0.000 0.438 154 K N -0.058 120.319 120.400 -0.040 0.000 2.020 154 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 154 K C 1.833 178.324 176.600 -0.182 0.000 1.050 154 K CA 1.914 58.102 56.287 -0.166 0.000 0.929 154 K CB -0.216 32.091 32.500 -0.321 0.000 0.714 154 K HN 0.109 nan 8.250 nan 0.000 0.443 155 F N 0.185 120.141 119.950 0.009 0.000 2.546 155 F HA 0.041 4.568 4.527 0.000 0.000 0.298 155 F C 1.402 177.208 175.800 0.010 0.000 1.120 155 F CA 0.841 58.846 58.000 0.009 0.000 1.456 155 F CB 0.057 39.063 39.000 0.010 0.000 1.088 155 F HN 0.376 nan 8.300 nan 0.000 0.572 156 G N 0.758 109.648 108.800 0.150 0.000 2.246 156 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.273 156 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.273 156 G C 0.425 175.389 174.900 0.106 0.000 1.055 156 G CA -0.133 45.025 45.100 0.098 0.000 0.851 156 G HN 0.654 nan 8.290 nan 0.000 0.500 157 A N 0.000 122.897 122.820 0.129 0.000 2.254 157 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 157 A CA 0.000 52.092 52.037 0.091 0.000 0.836 157 A CB 0.000 19.053 19.000 0.088 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486