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 2a10_1_A DATA FIRST_RESID 4 DATA SEQUENCE QSAVGSIETI GFPGILAAAD AMVKAGRITI VGYIRAGSAR FTLNIRGDVQ DATA SEQUENCE EVKTAMAAGI DAINRTEGAD VKTWVIIPRP HENVVAVLPI DFSPEVEPFR DATA SEQUENCE EAAE 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.049 176.000 0.081 0.000 1.003 4 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 4 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 5 S N 0.352 116.128 115.700 0.128 0.000 2.600 5 S HA 0.714 5.184 4.470 0.000 0.000 0.265 5 S C 0.569 175.225 174.600 0.094 0.000 1.325 5 S CA -0.136 58.137 58.200 0.122 0.000 1.002 5 S CB 1.040 64.352 63.200 0.186 0.000 0.921 5 S HN 0.698 nan 8.310 nan 0.000 0.554 6 A N 0.791 123.657 122.820 0.077 0.000 2.448 6 A HA 0.512 4.832 4.320 0.000 0.000 0.239 6 A C 0.114 177.727 177.584 0.048 0.000 1.080 6 A CA -0.466 51.607 52.037 0.060 0.000 0.779 6 A CB 0.032 19.067 19.000 0.059 0.000 1.026 6 A HN 1.394 nan 8.150 nan 0.000 0.499 7 V N 0.836 120.773 119.914 0.038 0.000 2.604 7 V HA 0.770 4.890 4.120 0.000 0.000 0.305 7 V C 0.357 176.478 176.094 0.046 0.000 1.043 7 V CA 0.372 62.684 62.300 0.020 0.000 0.888 7 V CB 1.724 33.547 31.823 0.001 0.000 0.995 7 V HN 1.372 nan 8.190 nan 0.000 0.429 8 G N 3.136 111.963 108.800 0.044 0.000 2.495 8 G HA2 0.628 4.588 3.960 0.000 0.000 0.318 8 G HA3 0.628 4.588 3.960 0.000 0.000 0.318 8 G C -1.148 173.796 174.900 0.072 0.000 1.257 8 G CA -0.442 44.706 45.100 0.080 0.000 0.962 8 G HN 0.971 nan 8.290 nan 0.000 0.483 9 S N 0.725 116.493 115.700 0.114 0.000 2.547 9 S HA 0.744 5.214 4.470 0.000 0.000 0.281 9 S C -1.096 173.601 174.600 0.161 0.000 1.118 9 S CA -0.638 57.625 58.200 0.104 0.000 0.947 9 S CB 1.147 64.393 63.200 0.076 0.000 1.053 9 S HN 0.690 nan 8.310 nan 0.000 0.482 10 I N 2.881 123.530 120.570 0.130 0.000 2.802 10 I HA 0.611 4.781 4.170 0.000 0.000 0.298 10 I C -1.217 174.972 176.117 0.120 0.000 1.176 10 I CA -0.455 60.937 61.300 0.154 0.000 1.025 10 I CB 2.038 40.095 38.000 0.095 0.000 1.243 10 I HN 0.751 nan 8.210 nan 0.000 0.424 11 E N 3.787 124.063 120.200 0.128 0.000 2.314 11 E HA 0.544 4.895 4.350 0.000 0.000 0.272 11 E C -1.648 175.016 176.600 0.106 0.000 0.884 11 E CA -0.425 56.044 56.400 0.114 0.000 0.753 11 E CB 2.338 32.095 29.700 0.094 0.000 1.213 11 E HN 0.597 nan 8.360 nan 0.000 0.432 12 T N 2.570 117.194 114.554 0.118 0.000 2.812 12 T HA 0.520 4.870 4.350 0.000 0.000 0.294 12 T C -1.067 173.717 174.700 0.139 0.000 1.159 12 T CA -0.592 61.571 62.100 0.105 0.000 1.008 12 T CB 0.823 69.734 68.868 0.073 0.000 1.289 12 T HN 0.404 nan 8.240 nan 0.000 0.514 13 I N 2.367 123.008 120.570 0.119 0.000 2.342 13 I HA 0.569 4.740 4.170 0.000 0.000 0.291 13 I C 0.809 177.036 176.117 0.182 0.000 1.010 13 I CA 0.115 61.501 61.300 0.143 0.000 1.308 13 I CB 0.924 38.980 38.000 0.092 0.000 1.400 13 I HN 1.031 nan 8.210 nan 0.000 0.488 14 G N 4.645 113.633 108.800 0.314 0.000 2.788 14 G HA2 -0.252 3.708 3.960 0.000 0.000 0.686 14 G HA3 -0.252 3.708 3.960 0.000 0.000 0.686 14 G C -0.358 174.661 174.900 0.198 0.000 1.147 14 G CA -0.530 44.743 45.100 0.289 0.000 0.755 14 G HN 0.626 nan 8.290 nan 0.000 0.634 15 F N 3.318 123.154 119.950 -0.190 0.000 2.163 15 F HA 0.149 4.676 4.527 0.000 0.000 0.297 15 F C 0.360 175.969 175.800 -0.317 0.000 1.094 15 F CA 2.066 59.677 58.000 -0.649 0.000 1.290 15 F CB -0.465 38.043 39.000 -0.820 0.000 1.017 15 F HN 0.399 nan 8.300 nan 0.000 0.483 16 P HA -0.132 nan 4.420 nan 0.000 0.216 16 P C 1.736 178.906 177.300 -0.218 0.000 1.150 16 P CA 2.132 65.139 63.100 -0.155 0.000 0.843 16 P CB -0.505 31.176 31.700 -0.031 0.000 0.787 17 G N -0.505 108.202 108.800 -0.154 0.000 2.418 17 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 17 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 17 G C 1.484 176.271 174.900 -0.189 0.000 1.158 17 G CA 0.424 45.449 45.100 -0.125 0.000 0.771 17 G HN 0.215 nan 8.290 nan 0.000 0.545 18 I N 0.111 120.511 120.570 -0.285 0.000 2.439 18 I HA 0.035 4.205 4.170 0.000 0.000 0.251 18 I C 2.357 178.212 176.117 -0.435 0.000 1.139 18 I CA 0.348 61.464 61.300 -0.307 0.000 1.438 18 I CB -0.058 37.785 38.000 -0.261 0.000 1.085 18 I HN 0.146 nan 8.210 nan 0.000 0.427 19 L N 0.781 121.618 121.223 -0.644 0.000 2.017 19 L HA -0.115 4.225 4.340 0.000 0.000 0.208 19 L C 2.496 179.194 176.870 -0.287 0.000 1.073 19 L CA 2.279 56.806 54.840 -0.523 0.000 0.745 19 L CB -1.220 40.501 42.059 -0.563 0.000 0.894 19 L HN 0.232 nan 8.230 nan 0.000 0.432 20 A N -0.358 122.322 122.820 -0.232 0.000 1.883 20 A HA -0.137 4.183 4.320 0.000 0.000 0.217 20 A C 2.475 179.976 177.584 -0.137 0.000 1.186 20 A CA 2.113 54.058 52.037 -0.153 0.000 0.624 20 A CB -1.291 17.635 19.000 -0.123 0.000 0.822 20 A HN 0.610 nan 8.150 nan 0.000 0.444 21 A N -0.143 122.590 122.820 -0.144 0.000 1.883 21 A HA 0.115 4.435 4.320 0.000 0.000 0.217 21 A C 2.550 180.063 177.584 -0.118 0.000 1.186 21 A CA 2.382 54.348 52.037 -0.117 0.000 0.624 21 A CB -1.164 17.775 19.000 -0.102 0.000 0.822 21 A HN 1.124 nan 8.150 nan 0.000 0.444 22 A N -0.202 122.531 122.820 -0.146 0.000 1.865 22 A HA -0.244 4.076 4.320 0.000 0.000 0.217 22 A C 1.891 179.401 177.584 -0.123 0.000 1.191 22 A CA 2.350 54.305 52.037 -0.138 0.000 0.623 22 A CB -0.843 18.049 19.000 -0.180 0.000 0.826 22 A HN 0.554 nan 8.150 nan 0.000 0.444 23 D N -0.750 119.573 120.400 -0.128 0.000 2.117 23 D HA 0.027 4.667 4.640 0.000 0.000 0.198 23 D C 2.065 178.314 176.300 -0.086 0.000 0.982 23 D CA 1.503 55.440 54.000 -0.106 0.000 0.828 23 D CB -0.196 40.543 40.800 -0.102 0.000 0.967 23 D HN 0.341 nan 8.370 nan 0.000 0.464 24 A N -0.131 122.638 122.820 -0.086 0.000 1.933 24 A HA -0.160 4.160 4.320 0.000 0.000 0.218 24 A C 2.266 179.808 177.584 -0.070 0.000 1.175 24 A CA 1.433 53.426 52.037 -0.074 0.000 0.628 24 A CB -0.585 18.369 19.000 -0.077 0.000 0.814 24 A HN 0.293 nan 8.150 nan 0.000 0.444 25 M N -1.396 118.159 119.600 -0.075 0.000 2.077 25 M HA -0.099 4.381 4.480 0.000 0.000 0.261 25 M C 2.160 178.429 176.300 -0.051 0.000 1.070 25 M CA 1.588 56.849 55.300 -0.065 0.000 1.125 25 M CB -0.347 32.214 32.600 -0.065 0.000 1.339 25 M HN 0.276 nan 8.290 nan 0.000 0.409 26 V N 0.392 120.271 119.914 -0.058 0.000 2.759 26 V HA -0.228 3.892 4.120 0.000 0.000 0.256 26 V C 1.843 177.917 176.094 -0.033 0.000 1.080 26 V CA 1.850 64.122 62.300 -0.047 0.000 1.101 26 V CB -0.409 31.368 31.823 -0.078 0.000 0.698 26 V HN 0.427 nan 8.190 nan 0.000 0.477 27 K N -0.384 119.992 120.400 -0.040 0.000 2.314 27 K HA 0.220 4.540 4.320 0.000 0.000 0.198 27 K C 2.041 178.626 176.600 -0.025 0.000 1.045 27 K CA 0.940 57.209 56.287 -0.029 0.000 0.988 27 K CB -0.037 32.442 32.500 -0.035 0.000 0.783 27 K HN 0.515 nan 8.250 nan 0.000 0.484 28 A N 1.169 123.970 122.820 -0.031 0.000 1.984 28 A HA 0.174 4.494 4.320 0.000 0.000 0.214 28 A C 1.063 178.635 177.584 -0.021 0.000 1.173 28 A CA 0.882 52.902 52.037 -0.030 0.000 0.673 28 A CB 0.116 19.090 19.000 -0.042 0.000 0.830 28 A HN 0.272 nan 8.150 nan 0.000 0.453 29 G N -1.175 107.615 108.800 -0.016 0.000 2.574 29 G HA2 0.512 4.472 3.960 0.000 0.000 0.299 29 G HA3 0.512 4.472 3.960 0.000 0.000 0.299 29 G C -0.691 174.214 174.900 0.009 0.000 1.298 29 G CA -0.857 44.241 45.100 -0.004 0.000 0.952 29 G HN 0.161 nan 8.290 nan 0.000 0.477 30 R N 0.586 121.098 120.500 0.020 0.000 2.612 30 R HA 0.266 4.606 4.340 0.000 0.000 0.273 30 R C -0.347 175.983 176.300 0.051 0.000 1.376 30 R CA 0.060 56.181 56.100 0.036 0.000 1.171 30 R CB -0.442 29.878 30.300 0.034 0.000 1.151 30 R HN 0.515 nan 8.270 nan 0.000 0.560 31 I N -2.518 118.085 120.570 0.055 0.000 3.174 31 I HA 0.502 4.672 4.170 0.000 0.000 0.313 31 I C -0.479 175.696 176.117 0.096 0.000 1.155 31 I CA -0.725 60.619 61.300 0.074 0.000 0.977 31 I CB 2.412 40.436 38.000 0.041 0.000 1.248 31 I HN -0.104 nan 8.210 nan 0.000 0.453 32 T N 3.630 118.265 114.554 0.134 0.000 2.792 32 T HA 0.629 4.979 4.350 0.000 0.000 0.280 32 T C -0.132 174.605 174.700 0.060 0.000 0.990 32 T CA -0.136 62.059 62.100 0.159 0.000 0.960 32 T CB 0.841 69.922 68.868 0.356 0.000 0.939 32 T HN 0.445 nan 8.240 nan 0.000 0.439 33 I N 3.723 124.296 120.570 0.005 0.000 2.396 33 I HA 0.098 4.268 4.170 0.000 0.000 0.289 33 I C 1.452 177.571 176.117 0.003 0.000 1.056 33 I CA -0.155 61.132 61.300 -0.023 0.000 1.365 33 I CB 1.047 39.007 38.000 -0.067 0.000 1.407 33 I HN 0.536 nan 8.210 nan 0.000 0.509 34 V N 2.721 122.621 119.914 -0.023 0.000 3.644 34 V HA 0.631 4.751 4.120 0.000 0.000 0.267 34 V C 0.720 176.824 176.094 0.018 0.000 1.277 34 V CA 0.417 62.696 62.300 -0.035 0.000 1.096 34 V CB -0.270 31.427 31.823 -0.210 0.000 0.828 34 V HN 0.867 nan 8.190 nan 0.000 0.446 35 G N -0.144 108.688 108.800 0.052 0.000 2.355 35 G HA2 0.493 4.453 3.960 0.000 0.000 0.296 35 G HA3 0.493 4.453 3.960 0.000 0.000 0.296 35 G C -1.719 173.296 174.900 0.192 0.000 1.507 35 G CA -0.218 44.950 45.100 0.112 0.000 0.823 35 G HN 0.866 nan 8.290 nan 0.000 0.569 36 Y N -0.948 119.386 120.300 0.056 0.000 2.576 36 Y HA 0.873 5.423 4.550 0.000 0.000 0.346 36 Y C -0.958 175.012 175.900 0.117 0.000 1.018 36 Y CA -1.702 56.454 58.100 0.095 0.000 1.050 36 Y CB 1.856 40.395 38.460 0.133 0.000 1.280 36 Y HN 0.530 nan 8.280 nan 0.000 0.474 37 I N 3.145 123.708 120.570 -0.012 0.000 2.498 37 I HA 0.414 4.584 4.170 0.000 0.000 0.290 37 I C -0.494 175.617 176.117 -0.011 0.000 1.032 37 I CA -1.029 60.188 61.300 -0.138 0.000 1.073 37 I CB 2.050 40.017 38.000 -0.057 0.000 1.251 37 I HN 0.668 nan 8.210 nan 0.000 0.426 38 R N 4.868 125.290 120.500 -0.129 0.000 2.325 38 R HA 0.383 4.723 4.340 0.000 0.000 0.323 38 R C 0.686 176.829 176.300 -0.262 0.000 1.177 38 R CA 0.023 55.973 56.100 -0.250 0.000 1.018 38 R CB 0.772 31.009 30.300 -0.105 0.000 1.070 38 R HN 0.905 nan 8.270 nan 0.000 0.495 39 A N 3.390 126.034 122.820 -0.293 0.000 2.123 39 A HA 0.236 4.556 4.320 0.000 0.000 0.214 39 A C 0.825 178.316 177.584 -0.154 0.000 1.152 39 A CA 0.789 52.726 52.037 -0.168 0.000 0.728 39 A CB 0.036 18.971 19.000 -0.108 0.000 0.814 39 A HN 0.933 nan 8.150 nan 0.000 0.464 40 G N -2.404 106.271 108.800 -0.208 0.000 2.617 40 G HA2 0.283 4.243 3.960 0.000 0.000 0.686 40 G HA3 0.283 4.243 3.960 0.000 0.000 0.686 40 G C 0.171 174.994 174.900 -0.127 0.000 1.214 40 G CA -0.231 44.784 45.100 -0.142 0.000 0.796 40 G HN 1.388 nan 8.290 nan 0.000 0.654 41 S N -1.176 114.473 115.700 -0.085 0.000 3.698 41 S HA 0.100 4.570 4.470 0.000 0.000 0.338 41 S C 2.059 176.635 174.600 -0.040 0.000 1.089 41 S CA 1.771 59.943 58.200 -0.047 0.000 0.991 41 S CB -1.526 61.654 63.200 -0.032 0.000 0.909 41 S HN 2.769 nan 8.310 nan 0.000 0.485 42 A N -1.257 121.519 122.820 -0.073 0.000 2.829 42 A HA -0.293 4.027 4.320 0.000 0.000 0.267 42 A C 0.527 178.098 177.584 -0.022 0.000 1.370 42 A CA 1.948 53.977 52.037 -0.015 0.000 0.900 42 A CB -1.381 17.682 19.000 0.105 0.000 1.044 42 A HN 0.732 nan 8.150 nan 0.000 0.691 43 R N -1.652 118.760 120.500 -0.146 0.000 2.459 43 R HA 0.696 5.036 4.340 0.000 0.000 0.281 43 R C -0.674 175.463 176.300 -0.270 0.000 1.050 43 R CA -0.105 55.956 56.100 -0.065 0.000 1.055 43 R CB 0.500 30.782 30.300 -0.031 0.000 1.045 43 R HN 0.320 nan 8.270 nan 0.000 0.495 44 F N -0.372 119.639 119.950 0.102 0.000 2.556 44 F HA 0.339 4.867 4.527 0.000 0.000 0.314 44 F C 0.026 175.889 175.800 0.104 0.000 1.106 44 F CA -0.698 57.389 58.000 0.144 0.000 0.911 44 F CB 2.545 41.669 39.000 0.207 0.000 1.190 44 F HN 0.314 nan 8.300 nan 0.000 0.448 45 T N 3.714 118.435 114.554 0.277 0.000 2.855 45 T HA 0.651 5.001 4.350 0.000 0.000 0.281 45 T C -1.344 173.478 174.700 0.204 0.000 1.007 45 T CA -0.549 61.658 62.100 0.179 0.000 1.009 45 T CB 1.808 70.737 68.868 0.103 0.000 0.983 45 T HN 0.382 nan 8.240 nan 0.000 0.455 46 L N 3.240 124.543 121.223 0.134 0.000 2.365 46 L HA 0.595 4.935 4.340 0.000 0.000 0.273 46 L C -1.032 175.880 176.870 0.069 0.000 1.000 46 L CA -0.483 54.421 54.840 0.106 0.000 0.819 46 L CB 1.577 43.663 42.059 0.045 0.000 1.284 46 L HN 0.506 nan 8.230 nan 0.000 0.418 47 N N 5.694 124.426 118.700 0.053 0.000 2.314 47 N HA 0.623 5.363 4.740 0.000 0.000 0.294 47 N C -1.109 174.393 175.510 -0.012 0.000 1.029 47 N CA -0.293 52.767 53.050 0.018 0.000 0.845 47 N CB 2.359 40.847 38.487 0.003 0.000 1.321 47 N HN 0.664 nan 8.380 nan 0.000 0.481 48 I N -1.553 119.006 120.570 -0.019 0.000 2.892 48 I HA 0.692 4.862 4.170 0.000 0.000 0.306 48 I C -0.790 175.300 176.117 -0.046 0.000 1.078 48 I CA -0.920 60.362 61.300 -0.031 0.000 1.032 48 I CB 2.293 40.289 38.000 -0.007 0.000 1.229 48 I HN 0.032 nan 8.210 nan 0.000 0.435 49 R N 2.459 122.935 120.500 -0.040 0.000 2.795 49 R HA 0.907 5.248 4.340 0.000 0.000 0.275 49 R C -0.476 175.893 176.300 0.116 0.000 0.981 49 R CA -0.815 55.285 56.100 0.000 0.000 0.917 49 R CB 1.758 31.967 30.300 -0.152 0.000 1.202 49 R HN 1.160 nan 8.270 nan 0.000 0.469 50 G N 0.274 109.152 108.800 0.129 0.000 2.313 50 G HA2 0.067 4.028 3.960 0.000 0.000 0.296 50 G HA3 0.067 4.028 3.960 0.000 0.000 0.296 50 G C -1.741 173.213 174.900 0.090 0.000 1.356 50 G CA -0.946 44.226 45.100 0.121 0.000 0.833 50 G HN 0.557 nan 8.290 nan 0.000 0.552 51 D N -0.801 119.641 120.400 0.071 0.000 2.472 51 D HA 0.183 4.823 4.640 0.000 0.000 0.237 51 D C 1.629 177.957 176.300 0.048 0.000 1.141 51 D CA 0.539 54.571 54.000 0.053 0.000 0.875 51 D CB 1.618 42.443 40.800 0.041 0.000 1.192 51 D HN 0.598 nan 8.370 nan 0.000 0.450 52 V N 2.902 122.844 119.914 0.046 0.000 2.282 52 V HA -0.320 3.800 4.120 0.000 0.000 0.249 52 V C 2.382 178.500 176.094 0.039 0.000 1.057 52 V CA 3.188 65.515 62.300 0.046 0.000 1.032 52 V CB -1.108 30.742 31.823 0.045 0.000 0.645 52 V HN 0.817 nan 8.190 nan 0.000 0.447 53 Q N -1.002 118.817 119.800 0.031 0.000 2.124 53 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 53 Q C 2.035 178.046 176.000 0.017 0.000 0.977 53 Q CA 1.887 57.704 55.803 0.023 0.000 0.850 53 Q CB -0.650 28.100 28.738 0.019 0.000 0.901 53 Q HN 0.803 nan 8.270 nan 0.000 0.429 54 E N 0.076 120.289 120.200 0.021 0.000 2.107 54 E HA -0.065 4.285 4.350 0.000 0.000 0.191 54 E C 2.187 178.794 176.600 0.012 0.000 0.982 54 E CA 1.228 57.638 56.400 0.017 0.000 0.809 54 E CB -0.250 29.466 29.700 0.026 0.000 0.756 54 E HN 0.494 nan 8.360 nan 0.000 0.459 55 V N 1.846 121.773 119.914 0.023 0.000 2.407 55 V HA -0.242 3.878 4.120 0.000 0.000 0.248 55 V C 2.278 178.372 176.094 0.001 0.000 1.055 55 V CA 1.670 63.981 62.300 0.019 0.000 1.049 55 V CB -0.408 31.440 31.823 0.041 0.000 0.662 55 V HN 0.205 nan 8.190 nan 0.000 0.455 56 K N -0.222 120.183 120.400 0.007 0.000 2.057 56 K HA -0.154 4.166 4.320 0.000 0.000 0.207 56 K C 2.261 178.829 176.600 -0.054 0.000 1.049 56 K CA 1.911 58.189 56.287 -0.015 0.000 0.931 56 K CB -0.456 32.051 32.500 0.012 0.000 0.714 56 K HN 0.456 nan 8.250 nan 0.000 0.440 57 T N 1.021 115.554 114.554 -0.035 0.000 2.708 57 T HA -0.133 4.217 4.350 0.000 0.000 0.266 57 T C 1.995 176.657 174.700 -0.063 0.000 1.037 57 T CA 1.381 63.454 62.100 -0.045 0.000 1.146 57 T CB -0.241 68.612 68.868 -0.025 0.000 0.865 57 T HN 0.325 nan 8.240 nan 0.000 0.435 58 A N 1.259 124.047 122.820 -0.053 0.000 1.902 58 A HA -0.076 4.244 4.320 0.000 0.000 0.217 58 A C 2.246 179.770 177.584 -0.100 0.000 1.181 58 A CA 1.889 53.889 52.037 -0.062 0.000 0.623 58 A CB -0.647 18.330 19.000 -0.039 0.000 0.818 58 A HN 0.432 nan 8.150 nan 0.000 0.443 59 M N 0.204 119.728 119.600 -0.126 0.000 2.175 59 M HA 0.035 4.515 4.480 0.000 0.000 0.264 59 M C 2.115 178.236 176.300 -0.298 0.000 1.063 59 M CA 1.645 56.814 55.300 -0.217 0.000 1.119 59 M CB -0.609 31.837 32.600 -0.256 0.000 1.377 59 M HN 0.357 nan 8.290 nan 0.000 0.415 60 A N -0.125 122.544 122.820 -0.251 0.000 1.908 60 A HA -0.008 4.312 4.320 0.000 0.000 0.218 60 A C 2.375 179.859 177.584 -0.167 0.000 1.181 60 A CA 2.146 54.048 52.037 -0.224 0.000 0.627 60 A CB -1.449 17.460 19.000 -0.152 0.000 0.818 60 A HN 0.650 nan 8.150 nan 0.000 0.445 61 A N -0.647 122.095 122.820 -0.130 0.000 1.898 61 A HA 0.167 4.487 4.320 0.000 0.000 0.216 61 A C 2.395 179.913 177.584 -0.110 0.000 1.181 61 A CA 1.842 53.818 52.037 -0.102 0.000 0.620 61 A CB -1.292 17.660 19.000 -0.080 0.000 0.819 61 A HN 0.708 nan 8.150 nan 0.000 0.442 62 G N -0.003 108.721 108.800 -0.127 0.000 2.402 62 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 62 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 62 G C 1.531 176.354 174.900 -0.128 0.000 1.162 62 G CA 1.030 46.058 45.100 -0.120 0.000 0.777 62 G HN 0.453 nan 8.290 nan 0.000 0.539 63 I N 1.064 121.526 120.570 -0.180 0.000 2.127 63 I HA -0.189 3.981 4.170 0.000 0.000 0.241 63 I C 2.352 178.402 176.117 -0.112 0.000 1.075 63 I CA 1.496 62.691 61.300 -0.174 0.000 1.334 63 I CB -0.199 37.632 38.000 -0.281 0.000 1.040 63 I HN 0.051 nan 8.210 nan 0.000 0.405 64 D N 0.784 121.118 120.400 -0.109 0.000 2.144 64 D HA -0.136 4.504 4.640 0.000 0.000 0.199 64 D C 2.191 178.453 176.300 -0.065 0.000 0.984 64 D CA 1.480 55.434 54.000 -0.077 0.000 0.834 64 D CB -0.196 40.560 40.800 -0.073 0.000 0.955 64 D HN 0.373 nan 8.370 nan 0.000 0.465 65 A N 0.474 123.251 122.820 -0.073 0.000 1.898 65 A HA -0.112 4.208 4.320 0.000 0.000 0.216 65 A C 2.348 179.894 177.584 -0.062 0.000 1.181 65 A CA 0.791 52.788 52.037 -0.067 0.000 0.620 65 A CB -0.677 18.277 19.000 -0.077 0.000 0.819 65 A HN 0.183 nan 8.150 nan 0.000 0.442 66 I N 0.221 120.752 120.570 -0.064 0.000 2.163 66 I HA -0.278 3.892 4.170 0.000 0.000 0.243 66 I C 1.858 177.955 176.117 -0.033 0.000 1.085 66 I CA 1.306 62.576 61.300 -0.050 0.000 1.347 66 I CB -0.420 37.556 38.000 -0.040 0.000 1.044 66 I HN 0.281 nan 8.210 nan 0.000 0.408 67 N N 0.775 119.455 118.700 -0.033 0.000 2.453 67 N HA -0.109 4.631 4.740 0.000 0.000 0.183 67 N C 1.652 177.150 175.510 -0.021 0.000 1.041 67 N CA 0.916 53.953 53.050 -0.021 0.000 0.900 67 N CB -0.208 38.266 38.487 -0.021 0.000 0.961 67 N HN 0.366 nan 8.380 nan 0.000 0.443 68 R N -0.385 120.098 120.500 -0.029 0.000 2.297 68 R HA 0.125 4.465 4.340 0.000 0.000 0.197 68 R C 0.003 176.288 176.300 -0.026 0.000 0.943 68 R CA 0.268 56.352 56.100 -0.026 0.000 1.038 68 R CB 0.211 30.493 30.300 -0.031 0.000 0.957 68 R HN 0.004 nan 8.270 nan 0.000 0.484 69 T N 1.872 116.409 114.554 -0.028 0.000 2.794 69 T HA 0.061 4.411 4.350 0.000 0.000 0.296 69 T C 0.005 174.695 174.700 -0.016 0.000 0.949 69 T CA -0.350 61.733 62.100 -0.029 0.000 1.101 69 T CB 1.351 70.194 68.868 -0.041 0.000 0.905 69 T HN -0.039 nan 8.240 nan 0.000 0.516 70 E N 1.923 122.116 120.200 -0.012 0.000 2.585 70 E HA 0.157 4.507 4.350 0.000 0.000 0.252 70 E C 1.374 177.975 176.600 0.003 0.000 0.981 70 E CA 0.943 57.341 56.400 -0.004 0.000 0.943 70 E CB 0.362 30.060 29.700 -0.002 0.000 0.923 70 E HN 1.055 nan 8.360 nan 0.000 0.486 71 G N 2.289 111.093 108.800 0.008 0.000 2.176 71 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 71 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 71 G C 0.354 175.268 174.900 0.022 0.000 0.979 71 G CA 0.212 45.322 45.100 0.017 0.000 0.641 71 G HN 0.789 nan 8.290 nan 0.000 0.530 72 A N 0.174 123.003 122.820 0.014 0.000 2.320 72 A HA 0.799 5.119 4.320 0.000 0.000 0.334 72 A C -0.156 177.438 177.584 0.017 0.000 1.147 72 A CA 0.437 52.484 52.037 0.017 0.000 0.820 72 A CB 1.337 20.337 19.000 -0.000 0.000 1.218 72 A HN 1.116 nan 8.150 nan 0.000 0.482 73 D N -0.414 120.002 120.400 0.027 0.000 2.599 73 D HA 0.373 5.013 4.640 0.000 0.000 0.252 73 D C -1.251 175.073 176.300 0.040 0.000 1.232 73 D CA -0.528 53.488 54.000 0.026 0.000 0.819 73 D CB 0.850 41.667 40.800 0.028 0.000 1.401 73 D HN 0.301 nan 8.370 nan 0.000 0.429 74 V N 1.996 121.937 119.914 0.045 0.000 2.508 74 V HA 0.172 4.292 4.120 0.000 0.000 0.281 74 V C 1.330 177.480 176.094 0.094 0.000 1.041 74 V CA -0.226 62.118 62.300 0.073 0.000 1.016 74 V CB 0.995 32.868 31.823 0.083 0.000 0.984 74 V HN 0.501 nan 8.190 nan 0.000 0.478 75 K N 1.972 122.431 120.400 0.099 0.000 2.168 75 K HA 0.204 4.524 4.320 0.000 0.000 0.201 75 K C 0.735 177.390 176.600 0.092 0.000 1.049 75 K CA 0.685 57.022 56.287 0.083 0.000 0.974 75 K CB 0.609 33.148 32.500 0.065 0.000 0.792 75 K HN 0.729 nan 8.250 nan 0.000 0.463 76 T N 0.058 114.690 114.554 0.130 0.000 2.977 76 T HA 0.459 4.809 4.350 0.000 0.000 0.345 76 T C -2.259 172.566 174.700 0.209 0.000 1.562 76 T CA -0.900 61.259 62.100 0.099 0.000 1.090 76 T CB 0.873 69.755 68.868 0.023 0.000 1.383 76 T HN 0.262 nan 8.240 nan 0.000 0.484 77 W N 2.751 124.054 121.300 0.004 0.000 3.066 77 W HA 0.789 5.449 4.660 0.000 0.000 0.330 77 W C -2.569 173.952 176.519 0.002 0.000 1.253 77 W CA -0.908 56.439 57.345 0.003 0.000 1.187 77 W CB 0.405 29.866 29.460 0.002 0.000 1.434 77 W HN 0.737 nan 8.180 nan 0.000 0.572 78 V N 2.119 122.148 119.914 0.192 0.000 3.167 78 V HA 0.622 4.742 4.120 0.000 0.000 0.293 78 V C -1.462 174.774 176.094 0.237 0.000 1.379 78 V CA -1.009 61.287 62.300 -0.007 0.000 1.019 78 V CB 2.549 34.314 31.823 -0.097 0.000 1.115 78 V HN 0.544 nan 8.190 nan 0.000 0.442 79 I N 5.496 126.176 120.570 0.184 0.000 2.466 79 I HA 0.516 4.686 4.170 0.000 0.000 0.289 79 I C -1.044 175.122 176.117 0.082 0.000 1.026 79 I CA -0.663 60.737 61.300 0.165 0.000 1.078 79 I CB 1.983 40.116 38.000 0.223 0.000 1.249 79 I HN 0.316 nan 8.210 nan 0.000 0.429 80 I N 8.146 128.753 120.570 0.063 0.000 2.371 80 I HA 0.277 4.447 4.170 0.000 0.000 0.282 80 I C -1.784 174.362 176.117 0.049 0.000 1.031 80 I CA -2.415 58.912 61.300 0.044 0.000 1.180 80 I CB 0.857 38.877 38.000 0.034 0.000 1.336 80 I HN 0.260 nan 8.210 nan 0.000 0.467 81 P HA -0.121 nan 4.420 nan 0.000 0.216 81 P C -0.000 177.327 177.300 0.045 0.000 1.150 81 P CA 1.515 64.644 63.100 0.048 0.000 0.843 81 P CB 0.227 31.953 31.700 0.042 0.000 0.787 82 R N -2.104 118.421 120.500 0.043 0.000 2.818 82 R HA 0.367 4.708 4.340 0.000 0.000 0.258 82 R C -2.904 173.424 176.300 0.046 0.000 1.797 82 R CA -1.615 54.509 56.100 0.041 0.000 1.532 82 R CB -0.119 30.200 30.300 0.033 0.000 1.413 82 R HN -0.011 nan 8.270 nan 0.000 0.622 83 P HA -0.036 nan 4.420 nan 0.000 0.268 83 P C -0.504 176.845 177.300 0.081 0.000 1.205 83 P CA 0.069 63.209 63.100 0.067 0.000 0.771 83 P CB 0.625 32.356 31.700 0.052 0.000 0.858 84 H N 1.873 120.952 119.070 0.015 0.000 2.690 84 H HA -0.009 4.547 4.556 0.000 0.000 0.365 84 H C 1.173 176.512 175.328 0.018 0.000 1.142 84 H CA 0.399 56.456 56.048 0.015 0.000 1.417 84 H CB 1.081 30.849 29.762 0.010 0.000 1.446 84 H HN 0.307 nan 8.280 nan 0.000 0.599 85 E N 2.493 122.648 120.200 -0.076 0.000 2.110 85 E HA -0.202 4.148 4.350 0.000 0.000 0.193 85 E C 1.904 178.602 176.600 0.163 0.000 0.988 85 E CA 1.208 57.629 56.400 0.034 0.000 0.804 85 E CB -0.336 29.332 29.700 -0.053 0.000 0.745 85 E HN 0.762 nan 8.360 nan 0.000 0.458 86 N N -0.215 118.703 118.700 0.364 0.000 2.166 86 N HA -0.162 4.578 4.740 0.000 0.000 0.186 86 N C 1.839 177.411 175.510 0.103 0.000 1.019 86 N CA 1.273 54.434 53.050 0.186 0.000 0.856 86 N CB -0.028 38.520 38.487 0.103 0.000 0.993 86 N HN 0.154 nan 8.380 nan 0.000 0.426 87 V N 0.404 120.390 119.914 0.120 0.000 2.295 87 V HA -0.191 3.929 4.120 0.000 0.000 0.246 87 V C 2.262 178.385 176.094 0.048 0.000 1.049 87 V CA 1.289 63.626 62.300 0.062 0.000 1.024 87 V CB -0.438 31.426 31.823 0.068 0.000 0.648 87 V HN 0.194 nan 8.190 nan 0.000 0.447 88 V N 0.380 120.330 119.914 0.059 0.000 2.407 88 V HA -0.224 3.896 4.120 0.000 0.000 0.248 88 V C 2.672 178.787 176.094 0.034 0.000 1.055 88 V CA 1.882 64.204 62.300 0.037 0.000 1.049 88 V CB -1.123 30.727 31.823 0.044 0.000 0.662 88 V HN 0.554 nan 8.190 nan 0.000 0.455 89 A N -0.573 122.275 122.820 0.045 0.000 1.930 89 A HA -0.095 4.225 4.320 0.000 0.000 0.217 89 A C 2.301 179.900 177.584 0.025 0.000 1.175 89 A CA 1.987 54.046 52.037 0.038 0.000 0.627 89 A CB -0.327 18.700 19.000 0.045 0.000 0.815 89 A HN 0.360 nan 8.150 nan 0.000 0.443 90 V N -0.495 119.431 119.914 0.021 0.000 2.795 90 V HA 0.173 4.293 4.120 0.000 0.000 0.243 90 V C 0.883 176.978 176.094 0.002 0.000 1.069 90 V CA 0.439 62.744 62.300 0.010 0.000 1.089 90 V CB -0.278 31.549 31.823 0.006 0.000 0.756 90 V HN 0.379 nan 8.190 nan 0.000 0.471 91 L N 1.972 123.196 121.223 0.002 0.000 2.360 91 L HA 0.377 4.717 4.340 0.000 0.000 0.271 91 L C -1.996 174.868 176.870 -0.011 0.000 1.057 91 L CA -1.651 53.184 54.840 -0.007 0.000 0.803 91 L CB 0.966 43.021 42.059 -0.006 0.000 1.207 91 L HN 0.054 nan 8.230 nan 0.000 0.445 92 P HA 0.067 nan 4.420 nan 0.000 0.231 92 P C 0.310 177.589 177.300 -0.035 0.000 1.756 92 P CA 0.348 63.435 63.100 -0.023 0.000 0.990 92 P CB -0.438 31.245 31.700 -0.028 0.000 1.973 93 I N -3.825 116.716 120.570 -0.048 0.000 4.147 93 I HA 0.414 4.584 4.170 0.000 0.000 0.329 93 I C 0.047 176.063 176.117 -0.169 0.000 1.424 93 I CA -0.435 60.810 61.300 -0.092 0.000 1.127 93 I CB 0.253 38.215 38.000 -0.064 0.000 1.128 93 I HN -0.192 nan 8.210 nan 0.000 0.417 94 D N 1.383 121.714 120.400 -0.115 0.000 2.354 94 D HA 0.342 4.982 4.640 0.000 0.000 0.247 94 D C -0.145 176.055 176.300 -0.166 0.000 1.138 94 D CA -0.158 53.777 54.000 -0.109 0.000 0.958 94 D CB 0.964 41.779 40.800 0.024 0.000 1.144 94 D HN 0.002 nan 8.370 nan 0.000 0.458 95 F N 0.319 120.295 119.950 0.044 0.000 2.440 95 F HA 0.254 4.781 4.527 0.000 0.000 0.323 95 F C 1.309 177.138 175.800 0.049 0.000 1.192 95 F CA -0.009 58.022 58.000 0.052 0.000 1.252 95 F CB 0.621 39.650 39.000 0.049 0.000 1.214 95 F HN 0.171 nan 8.300 nan 0.000 0.578 96 S N -0.021 115.835 115.700 0.260 0.000 2.579 96 S HA 0.447 4.917 4.470 0.000 0.000 0.272 96 S C -2.400 172.289 174.600 0.148 0.000 1.141 96 S CA -1.350 56.946 58.200 0.160 0.000 0.843 96 S CB 2.070 65.341 63.200 0.118 0.000 1.122 96 S HN 0.266 nan 8.310 nan 0.000 0.468 97 P HA -0.107 nan 4.420 nan 0.000 0.218 97 P C 0.714 178.061 177.300 0.078 0.000 1.148 97 P CA 1.436 64.578 63.100 0.071 0.000 0.822 97 P CB -0.063 31.666 31.700 0.049 0.000 0.784 98 E N -0.165 120.100 120.200 0.108 0.000 2.268 98 E HA -0.086 4.264 4.350 0.000 0.000 0.195 98 E C 1.761 178.494 176.600 0.221 0.000 0.995 98 E CA 1.036 57.517 56.400 0.135 0.000 0.836 98 E CB -0.711 29.073 29.700 0.139 0.000 0.763 98 E HN 0.300 nan 8.360 nan 0.000 0.491 99 V N -2.555 117.510 119.914 0.252 0.000 3.578 99 V HA 0.210 4.330 4.120 0.000 0.000 0.290 99 V C 1.611 177.873 176.094 0.281 0.000 1.376 99 V CA 0.034 62.586 62.300 0.419 0.000 1.083 99 V CB 0.456 32.512 31.823 0.389 0.000 0.911 99 V HN -0.118 nan 8.190 nan 0.000 0.433 100 E N 2.280 122.551 120.200 0.118 0.000 2.097 100 E HA -0.099 4.251 4.350 0.000 0.000 0.196 100 E C -0.214 176.330 176.600 -0.093 0.000 1.000 100 E CA 2.425 58.831 56.400 0.011 0.000 0.804 100 E CB -1.467 28.222 29.700 -0.019 0.000 0.740 100 E HN 0.536 nan 8.360 nan 0.000 0.454 101 P HA -0.138 nan 4.420 nan 0.000 0.218 101 P C 0.740 177.800 177.300 -0.399 0.000 1.148 101 P CA 1.216 64.073 63.100 -0.405 0.000 0.822 101 P CB -0.078 31.216 31.700 -0.676 0.000 0.784 102 F N -1.213 118.760 119.950 0.038 0.000 2.335 102 F HA 0.118 4.645 4.527 0.000 0.000 0.296 102 F C 2.582 178.413 175.800 0.051 0.000 1.091 102 F CA 0.479 58.507 58.000 0.046 0.000 1.399 102 F CB -0.843 38.194 39.000 0.062 0.000 1.067 102 F HN -0.230 nan 8.300 nan 0.000 0.520 103 R N 1.210 121.820 120.500 0.183 0.000 2.073 103 R HA -0.173 4.168 4.340 0.000 0.000 0.234 103 R C 1.871 178.169 176.300 -0.004 0.000 1.134 103 R CA 1.977 58.122 56.100 0.074 0.000 0.952 103 R CB -0.300 29.922 30.300 -0.129 0.000 0.850 103 R HN 0.345 nan 8.270 nan 0.000 0.433 104 E N -0.069 120.107 120.200 -0.040 0.000 2.051 104 E HA -0.170 4.180 4.350 0.000 0.000 0.192 104 E C 2.013 178.602 176.600 -0.018 0.000 0.991 104 E CA 1.201 57.571 56.400 -0.051 0.000 0.799 104 E CB -0.192 29.465 29.700 -0.071 0.000 0.748 104 E HN 0.427 nan 8.360 nan 0.000 0.449 105 A N 1.596 124.416 122.820 0.002 0.000 1.917 105 A HA -0.225 4.095 4.320 0.000 0.000 0.219 105 A C 2.398 180.008 177.584 0.043 0.000 1.182 105 A CA 2.009 54.063 52.037 0.029 0.000 0.633 105 A CB -0.739 18.300 19.000 0.065 0.000 0.819 105 A HN 0.313 nan 8.150 nan 0.000 0.448 106 A N -0.685 122.172 122.820 0.063 0.000 1.969 106 A HA 0.046 4.366 4.320 0.000 0.000 0.218 106 A C 1.200 178.805 177.584 0.036 0.000 1.169 106 A CA 1.160 53.234 52.037 0.062 0.000 0.635 106 A CB -0.165 18.892 19.000 0.095 0.000 0.810 106 A HN 0.673 nan 8.150 nan 0.000 0.445 107 E N 0.000 120.209 120.200 0.016 0.000 2.725 107 E HA 0.000 4.350 4.350 0.000 0.000 0.291 107 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 107 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440