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 2dg7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARWDPGAEQR LKRAALELYS EHGYDNVTVT DIAERAGLTR RSYFRYFPDK DATA SEQUENCE REVLFGGSEL LPPAVARAVL AADPGAAPLT AVLDAXSQVG AQLVAQVEGA DATA SEQUENCE AQRRAVIDAS PELQERERTK SAAISRAVQD ALVRRQVDAD TAELVAQLAT DATA SEQUENCE VAFGSAFRRW IDAEGHADFG SCLDTVTDRL RAVLTG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.355 177.584 -0.381 0.000 1.274 2 A CA 0.000 51.871 52.037 -0.276 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 R N -0.175 119.969 120.500 -0.594 0.000 2.096 3 R HA -0.155 4.186 4.340 0.001 0.000 0.235 3 R C 1.531 177.742 176.300 -0.148 0.000 1.127 3 R CA 2.572 58.477 56.100 -0.325 0.000 0.968 3 R CB -0.266 29.856 30.300 -0.297 0.000 0.861 3 R HN 0.811 nan 8.270 nan 0.000 0.440 4 W N -1.030 120.289 121.300 0.032 0.000 3.316 4 W HA 0.362 5.023 4.660 0.001 0.000 0.327 4 W C -0.728 175.810 176.519 0.031 0.000 1.232 4 W CA -0.713 56.648 57.345 0.027 0.000 1.805 4 W CB 0.197 29.671 29.460 0.025 0.000 1.090 4 W HN -0.111 nan 8.180 nan 0.000 0.654 5 D N 0.656 121.076 120.400 0.033 0.000 3.036 5 D HA 0.076 4.717 4.640 0.001 0.000 0.244 5 D C -1.602 174.684 176.300 -0.023 0.000 1.337 5 D CA -1.473 52.575 54.000 0.080 0.000 0.829 5 D CB 0.823 41.741 40.800 0.197 0.000 1.478 5 D HN -0.213 nan 8.370 nan 0.000 0.570 6 P HA -0.014 nan 4.420 nan 0.000 0.222 6 P C 1.281 178.559 177.300 -0.036 0.000 1.147 6 P CA 0.715 63.795 63.100 -0.035 0.000 0.790 6 P CB 0.292 31.979 31.700 -0.022 0.000 0.780 7 G N -0.264 108.517 108.800 -0.030 0.000 2.920 7 G HA2 0.110 4.071 3.960 0.001 0.000 0.208 7 G HA3 0.110 4.071 3.960 0.001 0.000 0.208 7 G C 1.643 176.489 174.900 -0.091 0.000 1.159 7 G CA 0.551 45.625 45.100 -0.044 0.000 0.784 7 G HN 0.298 nan 8.290 nan 0.000 0.535 8 A N 1.304 124.047 122.820 -0.127 0.000 1.869 8 A HA -0.210 4.110 4.320 0.001 0.000 0.218 8 A C 2.061 179.389 177.584 -0.427 0.000 1.203 8 A CA 2.130 54.008 52.037 -0.265 0.000 0.638 8 A CB -0.631 18.182 19.000 -0.312 0.000 0.831 8 A HN 0.434 nan 8.150 nan 0.000 0.450 9 E N -1.244 118.654 120.200 -0.502 0.000 2.058 9 E HA -0.319 4.032 4.350 0.001 0.000 0.194 9 E C 2.253 178.784 176.600 -0.114 0.000 0.997 9 E CA 1.684 57.872 56.400 -0.353 0.000 0.801 9 E CB -0.139 29.477 29.700 -0.140 0.000 0.746 9 E HN 0.640 nan 8.360 nan 0.000 0.450 10 Q N 0.786 120.534 119.800 -0.088 0.000 2.050 10 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 10 Q C 2.046 178.007 176.000 -0.065 0.000 0.980 10 Q CA 1.791 57.566 55.803 -0.047 0.000 0.840 10 Q CB -0.050 28.667 28.738 -0.034 0.000 0.898 10 Q HN 0.183 nan 8.270 nan 0.000 0.424 11 R N -0.424 120.024 120.500 -0.086 0.000 2.096 11 R HA -0.078 4.262 4.340 0.001 0.000 0.235 11 R C 2.375 178.619 176.300 -0.092 0.000 1.127 11 R CA 1.308 57.362 56.100 -0.077 0.000 0.968 11 R CB -0.391 29.867 30.300 -0.070 0.000 0.861 11 R HN 0.325 nan 8.270 nan 0.000 0.440 12 L N 0.807 121.956 121.223 -0.122 0.000 2.027 12 L HA -0.184 4.157 4.340 0.001 0.000 0.206 12 L C 2.328 179.106 176.870 -0.154 0.000 1.074 12 L CA 1.533 56.299 54.840 -0.124 0.000 0.745 12 L CB -0.314 41.657 42.059 -0.146 0.000 0.898 12 L HN 0.126 nan 8.230 nan 0.000 0.433 13 K N -0.272 120.046 120.400 -0.137 0.000 2.097 13 K HA -0.221 4.099 4.320 0.001 0.000 0.206 13 K C 2.212 178.738 176.600 -0.124 0.000 1.049 13 K CA 1.379 57.573 56.287 -0.154 0.000 0.933 13 K CB -0.183 32.275 32.500 -0.071 0.000 0.717 13 K HN 0.200 nan 8.250 nan 0.000 0.442 14 R N 1.019 121.465 120.500 -0.090 0.000 2.075 14 R HA -0.079 4.262 4.340 0.001 0.000 0.232 14 R C 2.246 178.489 176.300 -0.096 0.000 1.126 14 R CA 1.350 57.406 56.100 -0.073 0.000 0.963 14 R CB -0.264 30.006 30.300 -0.050 0.000 0.858 14 R HN 0.151 nan 8.270 nan 0.000 0.435 15 A N 1.078 123.833 122.820 -0.108 0.000 1.908 15 A HA -0.133 4.188 4.320 0.001 0.000 0.218 15 A C 2.441 179.899 177.584 -0.209 0.000 1.181 15 A CA 1.819 53.783 52.037 -0.121 0.000 0.627 15 A CB -0.981 17.959 19.000 -0.100 0.000 0.818 15 A HN 0.583 nan 8.150 nan 0.000 0.445 16 A N -0.115 122.532 122.820 -0.287 0.000 1.865 16 A HA -0.113 4.207 4.320 0.001 0.000 0.217 16 A C 2.186 179.439 177.584 -0.551 0.000 1.191 16 A CA 1.641 53.330 52.037 -0.580 0.000 0.623 16 A CB -0.728 17.984 19.000 -0.480 0.000 0.826 16 A HN 0.496 nan 8.150 nan 0.000 0.444 17 L N -0.706 120.384 121.223 -0.222 0.000 2.042 17 L HA -0.232 4.108 4.340 0.001 0.000 0.210 17 L C 2.638 179.492 176.870 -0.026 0.000 1.076 17 L CA 1.807 56.614 54.840 -0.055 0.000 0.749 17 L CB -0.760 41.284 42.059 -0.027 0.000 0.893 17 L HN 0.519 nan 8.230 nan 0.000 0.432 18 E N -0.156 120.006 120.200 -0.062 0.000 2.072 18 E HA -0.179 4.172 4.350 0.001 0.000 0.191 18 E C 2.266 178.873 176.600 0.012 0.000 0.985 18 E CA 0.762 57.149 56.400 -0.021 0.000 0.801 18 E CB -0.009 29.673 29.700 -0.029 0.000 0.750 18 E HN 0.284 nan 8.360 nan 0.000 0.452 19 L N 0.211 121.406 121.223 -0.046 0.000 2.056 19 L HA -0.152 4.189 4.340 0.001 0.000 0.207 19 L C 2.234 179.217 176.870 0.187 0.000 1.078 19 L CA 1.710 56.573 54.840 0.038 0.000 0.749 19 L CB -1.250 40.740 42.059 -0.114 0.000 0.901 19 L HN 0.291 nan 8.230 nan 0.000 0.433 20 Y N -0.692 119.657 120.300 0.082 0.000 2.352 20 Y HA -0.192 4.358 4.550 0.001 0.000 0.292 20 Y C 2.764 178.721 175.900 0.094 0.000 1.136 20 Y CA 0.529 58.694 58.100 0.108 0.000 1.227 20 Y CB 0.070 38.606 38.460 0.128 0.000 0.991 20 Y HN 0.199 nan 8.280 nan 0.000 0.545 21 S N -0.143 115.684 115.700 0.212 0.000 2.348 21 S HA -0.126 4.344 4.470 0.001 0.000 0.219 21 S C 1.557 176.208 174.600 0.084 0.000 1.033 21 S CA 0.866 59.137 58.200 0.119 0.000 0.974 21 S CB -0.155 63.086 63.200 0.068 0.000 0.868 21 S HN 0.420 nan 8.310 nan 0.000 0.459 22 E N 0.442 120.687 120.200 0.075 0.000 1.992 22 E HA -0.112 4.239 4.350 0.001 0.000 0.202 22 E C 1.053 177.624 176.600 -0.048 0.000 1.007 22 E CA 1.470 57.859 56.400 -0.017 0.000 0.857 22 E CB -0.197 29.489 29.700 -0.024 0.000 0.796 22 E HN 0.529 nan 8.360 nan 0.000 0.486 23 H N -1.099 118.005 119.070 0.055 0.000 1.942 23 H HA 0.379 4.936 4.556 0.001 0.000 0.268 23 H C 0.476 175.856 175.328 0.086 0.000 1.730 23 H CA 0.528 56.611 56.048 0.059 0.000 1.421 23 H CB -0.307 29.488 29.762 0.054 0.000 1.749 23 H HN 0.263 nan 8.280 nan 0.000 0.620 24 G N -2.312 106.642 108.800 0.257 0.000 2.569 24 G HA2 0.206 4.167 3.960 0.001 0.000 0.300 24 G HA3 0.206 4.167 3.960 0.001 0.000 0.300 24 G C -0.302 174.700 174.900 0.171 0.000 1.269 24 G CA -0.573 44.635 45.100 0.179 0.000 0.959 24 G HN 0.610 nan 8.290 nan 0.000 0.478 25 Y N 0.487 120.754 120.300 -0.056 0.000 2.102 25 Y HA -0.226 4.324 4.550 0.001 0.000 0.280 25 Y C 2.112 177.926 175.900 -0.144 0.000 1.178 25 Y CA 2.663 60.575 58.100 -0.313 0.000 1.146 25 Y CB 0.184 38.395 38.460 -0.416 0.000 0.968 25 Y HN 0.443 nan 8.280 nan 0.000 0.504 26 D N -0.511 119.862 120.400 -0.045 0.000 2.350 26 D HA -0.118 4.523 4.640 0.001 0.000 0.216 26 D C 0.938 177.189 176.300 -0.082 0.000 0.968 26 D CA 1.223 55.171 54.000 -0.088 0.000 0.894 26 D CB -0.448 40.367 40.800 0.026 0.000 0.909 26 D HN 0.617 nan 8.370 nan 0.000 0.520 27 N N -0.671 118.008 118.700 -0.035 0.000 2.236 27 N HA 0.084 4.825 4.740 0.001 0.000 0.196 27 N C -0.563 174.893 175.510 -0.089 0.000 1.114 27 N CA -0.117 52.917 53.050 -0.026 0.000 0.859 27 N CB 1.364 39.886 38.487 0.058 0.000 0.982 27 N HN -0.118 nan 8.380 nan 0.000 0.493 28 V N 0.774 120.643 119.914 -0.075 0.000 2.628 28 V HA 0.447 4.567 4.120 0.001 0.000 0.306 28 V C 0.341 176.381 176.094 -0.089 0.000 1.045 28 V CA -0.787 61.470 62.300 -0.071 0.000 0.905 28 V CB 1.730 33.613 31.823 0.099 0.000 0.997 28 V HN 0.149 nan 8.190 nan 0.000 0.436 29 T N -0.525 113.956 114.554 -0.121 0.000 2.942 29 T HA 0.468 4.819 4.350 0.001 0.000 0.289 29 T C 1.090 175.660 174.700 -0.216 0.000 1.044 29 T CA 0.024 62.038 62.100 -0.144 0.000 1.023 29 T CB 1.660 70.455 68.868 -0.122 0.000 1.123 29 T HN 0.738 nan 8.240 nan 0.000 0.512 30 V N -0.898 118.810 119.914 -0.342 0.000 2.594 30 V HA -0.089 4.032 4.120 0.001 0.000 0.253 30 V C 2.188 177.984 176.094 -0.495 0.000 1.069 30 V CA 2.049 63.916 62.300 -0.721 0.000 1.082 30 V CB -2.038 28.999 31.823 -1.310 0.000 0.680 30 V HN 0.985 nan 8.190 nan 0.000 0.469 31 T N 0.651 115.038 114.554 -0.279 0.000 2.777 31 T HA -0.136 4.214 4.350 0.001 0.000 0.266 31 T C 1.628 176.256 174.700 -0.120 0.000 1.040 31 T CA 1.820 63.827 62.100 -0.156 0.000 1.141 31 T CB -0.468 68.348 68.868 -0.086 0.000 0.868 31 T HN 0.618 nan 8.240 nan 0.000 0.444 32 D N 1.172 121.492 120.400 -0.134 0.000 2.117 32 D HA -0.025 4.616 4.640 0.001 0.000 0.197 32 D C 2.099 178.335 176.300 -0.106 0.000 0.987 32 D CA 0.869 54.799 54.000 -0.116 0.000 0.829 32 D CB -0.312 40.400 40.800 -0.148 0.000 0.961 32 D HN 0.380 nan 8.370 nan 0.000 0.460 33 I N 1.326 121.818 120.570 -0.131 0.000 2.252 33 I HA -0.224 3.947 4.170 0.001 0.000 0.245 33 I C 2.588 178.703 176.117 -0.004 0.000 1.102 33 I CA 0.920 62.166 61.300 -0.088 0.000 1.385 33 I CB -0.268 37.696 38.000 -0.060 0.000 1.064 33 I HN -0.086 nan 8.210 nan 0.000 0.414 34 A N 0.743 123.578 122.820 0.025 0.000 1.877 34 A HA -0.232 4.089 4.320 0.001 0.000 0.216 34 A C 2.220 179.819 177.584 0.024 0.000 1.186 34 A CA 1.805 53.886 52.037 0.074 0.000 0.620 34 A CB -0.640 18.402 19.000 0.071 0.000 0.822 34 A HN 0.435 nan 8.150 nan 0.000 0.443 35 E N -1.076 119.123 120.200 -0.003 0.000 2.110 35 E HA -0.208 4.143 4.350 0.001 0.000 0.193 35 E C 2.232 178.827 176.600 -0.009 0.000 0.988 35 E CA 1.212 57.610 56.400 -0.003 0.000 0.804 35 E CB -0.127 29.565 29.700 -0.013 0.000 0.745 35 E HN 0.454 nan 8.360 nan 0.000 0.458 36 R N 1.012 121.499 120.500 -0.022 0.000 2.193 36 R HA -0.052 4.289 4.340 0.001 0.000 0.229 36 R C 1.489 177.776 176.300 -0.022 0.000 1.110 36 R CA 1.345 57.431 56.100 -0.024 0.000 0.988 36 R CB -0.222 30.054 30.300 -0.040 0.000 0.871 36 R HN 0.120 nan 8.270 nan 0.000 0.458 37 A N -1.200 121.609 122.820 -0.019 0.000 2.308 37 A HA 0.395 4.715 4.320 0.001 0.000 0.217 37 A C 1.266 178.846 177.584 -0.006 0.000 1.216 37 A CA 0.344 52.367 52.037 -0.023 0.000 0.864 37 A CB -0.266 18.711 19.000 -0.038 0.000 0.902 37 A HN 0.466 nan 8.150 nan 0.000 0.499 38 G N -0.961 107.843 108.800 0.006 0.000 2.143 38 G HA2 -0.200 3.760 3.960 0.001 0.000 0.248 38 G HA3 -0.200 3.760 3.960 0.001 0.000 0.248 38 G C -0.025 174.899 174.900 0.040 0.000 0.991 38 G CA 0.563 45.675 45.100 0.020 0.000 0.689 38 G HN 0.480 nan 8.290 nan 0.000 0.522 39 L N 0.037 121.287 121.223 0.046 0.000 2.279 39 L HA 0.787 5.128 4.340 0.001 0.000 0.262 39 L C 1.075 177.992 176.870 0.077 0.000 1.019 39 L CA -0.639 54.249 54.840 0.080 0.000 0.823 39 L CB 1.878 43.995 42.059 0.096 0.000 1.358 39 L HN 0.296 nan 8.230 nan 0.000 0.432 40 T N -3.184 111.430 114.554 0.100 0.000 2.902 40 T HA 0.249 4.600 4.350 0.001 0.000 0.280 40 T C 0.926 175.684 174.700 0.097 0.000 0.992 40 T CA -0.624 61.528 62.100 0.087 0.000 1.015 40 T CB 1.677 70.601 68.868 0.093 0.000 1.044 40 T HN 0.684 nan 8.240 nan 0.000 0.520 41 R N 0.240 120.782 120.500 0.071 0.000 2.091 41 R HA -0.146 4.195 4.340 0.001 0.000 0.238 41 R C 2.510 178.888 176.300 0.130 0.000 1.136 41 R CA 1.550 57.674 56.100 0.040 0.000 0.959 41 R CB -0.273 30.071 30.300 0.073 0.000 0.856 41 R HN 0.787 nan 8.270 nan 0.000 0.437 42 R N -0.080 120.552 120.500 0.220 0.000 2.081 42 R HA -0.076 4.264 4.340 0.001 0.000 0.235 42 R C 2.230 178.711 176.300 0.301 0.000 1.131 42 R CA 2.019 58.308 56.100 0.315 0.000 0.960 42 R CB -0.134 30.295 30.300 0.215 0.000 0.856 42 R HN 0.182 nan 8.270 nan 0.000 0.436 43 S N -0.218 115.627 115.700 0.242 0.000 2.382 43 S HA -0.195 4.275 4.470 0.001 0.000 0.228 43 S C 1.402 176.199 174.600 0.330 0.000 1.027 43 S CA 1.252 59.618 58.200 0.277 0.000 0.991 43 S CB -0.469 62.903 63.200 0.285 0.000 0.823 43 S HN 0.442 nan 8.310 nan 0.000 0.469 44 Y N 1.824 122.176 120.300 0.086 0.000 2.081 44 Y HA -0.236 4.315 4.550 0.001 0.000 0.280 44 Y C 1.600 177.534 175.900 0.056 0.000 1.163 44 Y CA 1.502 59.614 58.100 0.020 0.000 1.135 44 Y CB -0.761 37.514 38.460 -0.309 0.000 0.970 44 Y HN 0.273 nan 8.280 nan 0.000 0.498 45 F N -0.124 120.106 119.950 0.467 0.000 2.664 45 F HA -0.137 4.390 4.527 0.001 0.000 0.297 45 F C 2.440 178.282 175.800 0.070 0.000 1.164 45 F CA 0.830 59.005 58.000 0.291 0.000 1.472 45 F CB -0.264 38.867 39.000 0.218 0.000 1.108 45 F HN 0.014 nan 8.300 nan 0.000 0.596 46 R N -0.488 120.064 120.500 0.085 0.000 2.200 46 R HA -0.066 4.275 4.340 0.001 0.000 0.208 46 R C 1.151 177.121 176.300 -0.550 0.000 1.033 46 R CA 1.286 57.240 56.100 -0.243 0.000 1.000 46 R CB -0.271 29.793 30.300 -0.394 0.000 0.906 46 R HN 0.280 nan 8.270 nan 0.000 0.462 47 Y N -1.688 118.460 120.300 -0.254 0.000 2.382 47 Y HA 0.249 4.799 4.550 0.001 0.000 0.292 47 Y C 0.322 175.667 175.900 -0.924 0.000 1.151 47 Y CA 0.213 57.925 58.100 -0.647 0.000 1.198 47 Y CB 0.282 38.311 38.460 -0.719 0.000 1.195 47 Y HN -0.220 nan 8.280 nan 0.000 0.530 48 F N 0.250 120.171 119.950 -0.048 0.000 2.576 48 F HA 0.404 4.932 4.527 0.001 0.000 0.313 48 F C -1.884 174.084 175.800 0.279 0.000 1.078 48 F CA -2.632 55.392 58.000 0.039 0.000 0.921 48 F CB 1.411 40.373 39.000 -0.064 0.000 1.232 48 F HN -0.298 nan 8.300 nan 0.000 0.459 49 P HA 0.013 nan 4.420 nan 0.000 0.224 49 P C -0.662 176.990 177.300 0.586 0.000 1.157 49 P CA 1.076 64.474 63.100 0.496 0.000 0.799 49 P CB 0.404 32.274 31.700 0.283 0.000 0.809 50 D N -1.740 118.984 120.400 0.541 0.000 2.664 50 D HA 0.150 4.791 4.640 0.001 0.000 0.292 50 D C 0.665 177.227 176.300 0.435 0.000 1.214 50 D CA -0.916 53.346 54.000 0.437 0.000 0.932 50 D CB 0.418 41.397 40.800 0.299 0.000 1.420 50 D HN -0.190 nan 8.370 nan 0.000 0.471 51 K N -0.670 119.898 120.400 0.281 0.000 2.525 51 K HA 0.061 4.382 4.320 0.001 0.000 0.192 51 K C 1.534 178.384 176.600 0.416 0.000 1.029 51 K CA 0.280 56.741 56.287 0.290 0.000 1.029 51 K CB 0.365 32.929 32.500 0.105 0.000 0.814 51 K HN 0.287 nan 8.250 nan 0.000 0.503 52 R N 1.187 121.922 120.500 0.393 0.000 2.105 52 R HA 0.017 4.358 4.340 0.001 0.000 0.214 52 R C 1.486 178.045 176.300 0.432 0.000 1.091 52 R CA 0.546 56.901 56.100 0.425 0.000 1.007 52 R CB 0.278 30.789 30.300 0.351 0.000 0.912 52 R HN 0.096 nan 8.270 nan 0.000 0.450 53 E N 0.644 121.075 120.200 0.385 0.000 2.338 53 E HA -0.127 4.223 4.350 0.001 0.000 0.197 53 E C 1.767 178.488 176.600 0.201 0.000 1.007 53 E CA 0.632 57.286 56.400 0.424 0.000 0.849 53 E CB -0.116 29.862 29.700 0.463 0.000 0.774 53 E HN 0.185 nan 8.360 nan 0.000 0.506 54 V N 0.680 120.461 119.914 -0.223 0.000 2.913 54 V HA -0.138 3.982 4.120 0.001 0.000 0.260 54 V C 1.776 177.625 176.094 -0.409 0.000 1.098 54 V CA 0.941 62.627 62.300 -1.022 0.000 1.121 54 V CB -0.221 31.145 31.823 -0.762 0.000 0.714 54 V HN 0.206 nan 8.190 nan 0.000 0.487 55 L N -1.825 119.321 121.223 -0.128 0.000 2.529 55 L HA 0.178 4.519 4.340 0.001 0.000 0.223 55 L C 1.657 178.219 176.870 -0.513 0.000 1.113 55 L CA 0.660 55.331 54.840 -0.283 0.000 0.861 55 L CB -0.095 41.751 42.059 -0.355 0.000 1.012 55 L HN 0.338 nan 8.230 nan 0.000 0.461 56 F N -1.414 118.573 119.950 0.060 0.000 2.577 56 F HA 0.277 4.805 4.527 0.001 0.000 0.276 56 F C 2.399 178.276 175.800 0.128 0.000 1.032 56 F CA 0.405 58.453 58.000 0.081 0.000 1.297 56 F CB -1.019 38.026 39.000 0.076 0.000 1.061 56 F HN -0.058 nan 8.300 nan 0.000 0.680 57 G N 0.755 109.811 108.800 0.427 0.000 2.884 57 G HA2 -0.359 3.601 3.960 0.001 0.000 0.262 57 G HA3 -0.359 3.601 3.960 0.001 0.000 0.262 57 G C 1.654 176.708 174.900 0.256 0.000 1.107 57 G CA 1.513 46.893 45.100 0.466 0.000 0.739 57 G HN 0.576 nan 8.290 nan 0.000 0.663 58 G N -1.746 107.183 108.800 0.215 0.000 3.863 58 G HA2 0.441 4.402 3.960 0.001 0.000 0.290 58 G HA3 0.441 4.402 3.960 0.001 0.000 0.290 58 G C 0.449 175.392 174.900 0.072 0.000 1.018 58 G CA 0.891 46.059 45.100 0.114 0.000 0.824 58 G HN 0.440 nan 8.290 nan 0.000 0.507 59 S N 0.576 116.321 115.700 0.075 0.000 2.661 59 S HA 0.288 4.759 4.470 0.001 0.000 0.245 59 S C 0.070 174.682 174.600 0.020 0.000 1.117 59 S CA -0.621 57.599 58.200 0.033 0.000 1.091 59 S CB 0.281 63.493 63.200 0.020 0.000 0.887 59 S HN 0.767 nan 8.310 nan 0.000 0.491 60 E N 0.381 120.602 120.200 0.034 0.000 2.450 60 E HA 0.646 4.996 4.350 0.001 0.000 0.272 60 E C -1.372 175.205 176.600 -0.039 0.000 0.967 60 E CA -1.184 55.231 56.400 0.026 0.000 0.818 60 E CB 0.919 30.698 29.700 0.133 0.000 1.401 60 E HN 0.049 nan 8.360 nan 0.000 0.450 61 L N 1.404 122.584 121.223 -0.072 0.000 2.307 61 L HA 0.420 4.760 4.340 0.001 0.000 0.284 61 L C -0.465 176.359 176.870 -0.076 0.000 1.023 61 L CA -0.998 53.775 54.840 -0.111 0.000 0.810 61 L CB 1.166 43.105 42.059 -0.199 0.000 1.231 61 L HN 0.399 nan 8.230 nan 0.000 0.423 62 L N 5.452 126.635 121.223 -0.065 0.000 2.290 62 L HA 0.239 4.580 4.340 0.001 0.000 0.284 62 L C -1.117 175.715 176.870 -0.064 0.000 1.078 62 L CA -1.570 53.240 54.840 -0.050 0.000 0.815 62 L CB 1.143 43.179 42.059 -0.038 0.000 1.162 62 L HN 0.413 nan 8.230 nan 0.000 0.435 63 P HA -0.107 nan 4.420 nan 0.000 0.216 63 P C -1.481 175.787 177.300 -0.054 0.000 1.153 63 P CA 1.476 64.539 63.100 -0.062 0.000 0.858 63 P CB -0.753 30.916 31.700 -0.052 0.000 0.789 64 P HA -0.110 nan 4.420 nan 0.000 0.216 64 P C 1.825 179.100 177.300 -0.042 0.000 1.150 64 P CA 2.110 65.187 63.100 -0.039 0.000 0.837 64 P CB -0.654 31.026 31.700 -0.033 0.000 0.786 65 A N -0.680 122.112 122.820 -0.047 0.000 1.902 65 A HA -0.148 4.172 4.320 0.001 0.000 0.217 65 A C 2.327 179.877 177.584 -0.057 0.000 1.181 65 A CA 1.757 53.765 52.037 -0.049 0.000 0.623 65 A CB -1.680 17.289 19.000 -0.052 0.000 0.818 65 A HN 0.023 nan 8.150 nan 0.000 0.443 66 V N -0.107 119.763 119.914 -0.073 0.000 2.343 66 V HA -0.234 3.887 4.120 0.001 0.000 0.247 66 V C 3.058 179.113 176.094 -0.064 0.000 1.051 66 V CA 1.861 64.110 62.300 -0.086 0.000 1.036 66 V CB -1.255 30.497 31.823 -0.118 0.000 0.654 66 V HN 0.619 nan 8.190 nan 0.000 0.451 67 A N 0.043 122.830 122.820 -0.054 0.000 1.883 67 A HA -0.259 4.062 4.320 0.001 0.000 0.217 67 A C 2.379 179.943 177.584 -0.034 0.000 1.186 67 A CA 2.032 54.045 52.037 -0.042 0.000 0.624 67 A CB -0.555 18.423 19.000 -0.037 0.000 0.822 67 A HN 0.493 nan 8.150 nan 0.000 0.444 68 R N -0.717 119.763 120.500 -0.033 0.000 2.105 68 R HA -0.113 4.228 4.340 0.001 0.000 0.239 68 R C 2.412 178.697 176.300 -0.026 0.000 1.135 68 R CA 1.223 57.306 56.100 -0.027 0.000 0.967 68 R CB -0.454 29.830 30.300 -0.027 0.000 0.861 68 R HN 0.533 nan 8.270 nan 0.000 0.442 69 A N 0.435 123.237 122.820 -0.031 0.000 2.015 69 A HA -0.073 4.247 4.320 0.001 0.000 0.219 69 A C 2.260 179.830 177.584 -0.022 0.000 1.163 69 A CA 1.069 53.090 52.037 -0.027 0.000 0.646 69 A CB -0.190 18.789 19.000 -0.035 0.000 0.806 69 A HN 0.114 nan 8.150 nan 0.000 0.448 70 V N -0.125 119.773 119.914 -0.026 0.000 2.453 70 V HA -0.173 3.947 4.120 0.001 0.000 0.247 70 V C 2.451 178.536 176.094 -0.015 0.000 1.048 70 V CA 1.616 63.903 62.300 -0.021 0.000 1.049 70 V CB -0.626 31.182 31.823 -0.025 0.000 0.672 70 V HN 0.565 nan 8.190 nan 0.000 0.457 71 L N 0.266 121.479 121.223 -0.017 0.000 2.141 71 L HA -0.076 4.265 4.340 0.001 0.000 0.209 71 L C 2.501 179.365 176.870 -0.011 0.000 1.094 71 L CA 1.383 56.215 54.840 -0.013 0.000 0.763 71 L CB -0.599 41.451 42.059 -0.015 0.000 0.908 71 L HN 0.348 nan 8.230 nan 0.000 0.437 72 A N -0.037 122.776 122.820 -0.011 0.000 2.169 72 A HA 0.308 4.629 4.320 0.001 0.000 0.212 72 A C 1.369 178.949 177.584 -0.005 0.000 1.153 72 A CA 0.508 52.540 52.037 -0.008 0.000 0.756 72 A CB -0.395 18.599 19.000 -0.010 0.000 0.813 72 A HN 0.279 nan 8.150 nan 0.000 0.471 73 A N 0.414 123.231 122.820 -0.005 0.000 2.406 73 A HA 0.361 4.682 4.320 0.001 0.000 0.243 73 A C 0.056 177.640 177.584 -0.000 0.000 1.082 73 A CA -0.113 51.923 52.037 -0.001 0.000 0.786 73 A CB -0.020 18.980 19.000 -0.000 0.000 1.029 73 A HN 0.320 nan 8.150 nan 0.000 0.495 74 D N 1.285 121.686 120.400 0.002 0.000 2.412 74 D HA 0.157 4.797 4.640 0.001 0.000 0.257 74 D C -1.638 174.664 176.300 0.002 0.000 1.217 74 D CA -1.356 52.646 54.000 0.002 0.000 0.897 74 D CB 0.758 41.561 40.800 0.004 0.000 1.132 74 D HN 0.128 nan 8.370 nan 0.000 0.493 75 P HA 0.022 nan 4.420 nan 0.000 0.229 75 P C 1.036 178.337 177.300 0.002 0.000 1.150 75 P CA 0.659 63.760 63.100 0.000 0.000 0.765 75 P CB 0.297 31.996 31.700 -0.001 0.000 0.783 76 G N -0.754 108.047 108.800 0.002 0.000 2.744 76 G HA2 0.200 4.160 3.960 0.001 0.000 0.211 76 G HA3 0.200 4.160 3.960 0.001 0.000 0.211 76 G C 0.624 175.526 174.900 0.004 0.000 1.146 76 G CA 0.272 45.374 45.100 0.003 0.000 0.787 76 G HN 0.400 nan 8.290 nan 0.000 0.534 77 A N 0.465 123.288 122.820 0.005 0.000 2.425 77 A HA 0.655 4.976 4.320 0.001 0.000 0.242 77 A C 0.869 178.457 177.584 0.007 0.000 1.077 77 A CA 0.285 52.326 52.037 0.007 0.000 0.781 77 A CB 0.208 19.213 19.000 0.009 0.000 1.020 77 A HN 0.990 nan 8.150 nan 0.000 0.494 78 A N 3.304 126.129 122.820 0.009 0.000 2.477 78 A HA 0.467 4.788 4.320 0.001 0.000 0.246 78 A C -0.660 176.930 177.584 0.010 0.000 1.078 78 A CA -0.701 51.342 52.037 0.009 0.000 0.770 78 A CB -0.244 18.762 19.000 0.010 0.000 1.011 78 A HN 0.697 nan 8.150 nan 0.000 0.494 79 P HA -0.220 nan 4.420 nan 0.000 0.216 79 P C 1.494 178.801 177.300 0.012 0.000 1.154 79 P CA 1.160 64.265 63.100 0.008 0.000 0.865 79 P CB 0.086 31.790 31.700 0.006 0.000 0.789 80 L N -0.203 121.030 121.223 0.016 0.000 2.056 80 L HA -0.081 4.259 4.340 0.001 0.000 0.207 80 L C 2.310 179.199 176.870 0.031 0.000 1.078 80 L CA 2.235 57.090 54.840 0.024 0.000 0.749 80 L CB -1.653 40.420 42.059 0.025 0.000 0.901 80 L HN -0.075 nan 8.230 nan 0.000 0.433 81 T N -0.216 114.354 114.554 0.026 0.000 2.777 81 T HA -0.120 4.231 4.350 0.001 0.000 0.266 81 T C 1.919 176.638 174.700 0.032 0.000 1.040 81 T CA 1.226 63.344 62.100 0.031 0.000 1.141 81 T CB -0.513 68.368 68.868 0.023 0.000 0.868 81 T HN 0.508 nan 8.240 nan 0.000 0.444 82 A N 1.036 123.869 122.820 0.022 0.000 1.902 82 A HA -0.058 4.263 4.320 0.001 0.000 0.217 82 A C 2.588 180.181 177.584 0.015 0.000 1.181 82 A CA 1.435 53.481 52.037 0.016 0.000 0.623 82 A CB -1.028 17.977 19.000 0.008 0.000 0.818 82 A HN 0.352 nan 8.150 nan 0.000 0.443 83 V N 0.028 119.951 119.914 0.014 0.000 2.307 83 V HA -0.233 3.887 4.120 0.001 0.000 0.245 83 V C 2.564 178.670 176.094 0.019 0.000 1.045 83 V CA 1.894 64.196 62.300 0.004 0.000 1.024 83 V CB -0.763 31.061 31.823 0.003 0.000 0.651 83 V HN 0.562 nan 8.190 nan 0.000 0.449 84 L N -0.202 121.061 121.223 0.066 0.000 2.083 84 L HA -0.191 4.150 4.340 0.001 0.000 0.209 84 L C 2.349 179.313 176.870 0.158 0.000 1.083 84 L CA 1.492 56.421 54.840 0.150 0.000 0.752 84 L CB -0.681 41.475 42.059 0.162 0.000 0.899 84 L HN 0.356 nan 8.230 nan 0.000 0.433 85 D N 0.304 120.761 120.400 0.095 0.000 2.117 85 D HA -0.033 4.607 4.640 0.001 0.000 0.198 85 D C 1.283 177.618 176.300 0.057 0.000 0.982 85 D CA 0.975 55.026 54.000 0.084 0.000 0.828 85 D CB -0.119 40.712 40.800 0.052 0.000 0.967 85 D HN 0.295 nan 8.370 nan 0.000 0.464 89 Q N 1.830 121.657 119.800 0.044 0.000 2.084 89 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 89 Q C 1.679 177.665 176.000 -0.024 0.000 0.978 89 Q CA 2.080 57.888 55.803 0.009 0.000 0.844 89 Q CB -0.108 28.633 28.738 0.005 0.000 0.898 89 Q HN 0.421 nan 8.270 nan 0.000 0.426 90 V N 0.031 119.915 119.914 -0.050 0.000 2.548 90 V HA -0.076 4.044 4.120 0.001 0.000 0.249 90 V C 1.878 177.921 176.094 -0.086 0.000 1.055 90 V CA 1.630 63.887 62.300 -0.073 0.000 1.065 90 V CB -0.177 31.585 31.823 -0.101 0.000 0.681 90 V HN 0.548 nan 8.190 nan 0.000 0.462 91 G N -1.076 107.666 108.800 -0.096 0.000 3.523 91 G HA2 0.337 4.297 3.960 0.001 0.000 0.270 91 G HA3 0.337 4.297 3.960 0.001 0.000 0.270 91 G C 1.427 176.254 174.900 -0.122 0.000 1.134 91 G CA 0.599 45.631 45.100 -0.114 0.000 0.825 91 G HN 0.454 nan 8.290 nan 0.000 0.534 92 A N 0.675 123.445 122.820 -0.083 0.000 1.903 92 A HA -0.208 4.112 4.320 0.001 0.000 0.219 92 A C 2.391 179.918 177.584 -0.095 0.000 1.191 92 A CA 1.803 53.792 52.037 -0.080 0.000 0.638 92 A CB -0.269 18.708 19.000 -0.038 0.000 0.823 92 A HN 0.352 nan 8.150 nan 0.000 0.451 93 Q N -1.056 118.703 119.800 -0.068 0.000 2.020 93 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 93 Q C 2.189 178.154 176.000 -0.059 0.000 0.982 93 Q CA 1.540 57.316 55.803 -0.044 0.000 0.838 93 Q CB -0.843 27.881 28.738 -0.023 0.000 0.899 93 Q HN 0.601 nan 8.270 nan 0.000 0.423 94 L N 0.937 122.106 121.223 -0.090 0.000 1.963 94 L HA -0.172 4.168 4.340 0.001 0.000 0.220 94 L C 1.863 178.632 176.870 -0.168 0.000 1.076 94 L CA 1.928 56.715 54.840 -0.088 0.000 0.772 94 L CB -0.747 41.201 42.059 -0.184 0.000 0.892 94 L HN 0.190 nan 8.230 nan 0.000 0.435 95 V N -2.502 117.144 119.914 -0.447 0.000 3.351 95 V HA 0.416 4.536 4.120 0.001 0.000 0.364 95 V C 1.190 176.878 176.094 -0.677 0.000 1.219 95 V CA 0.584 62.281 62.300 -1.005 0.000 1.382 95 V CB -1.505 29.479 31.823 -1.399 0.000 1.203 95 V HN 0.480 nan 8.190 nan 0.000 0.448 96 A N -0.304 122.378 122.820 -0.230 0.000 1.995 96 A HA 0.402 4.723 4.320 0.001 0.000 0.200 96 A C 1.132 178.882 177.584 0.277 0.000 1.566 96 A CA 0.153 52.211 52.037 0.036 0.000 0.895 96 A CB 0.284 19.293 19.000 0.016 0.000 1.046 96 A HN 0.514 nan 8.150 nan 0.000 0.523 97 Q N 0.929 120.907 119.800 0.296 0.000 2.348 97 Q HA 0.344 4.685 4.340 0.001 0.000 0.265 97 Q C 0.791 177.016 176.000 0.375 0.000 0.998 97 Q CA -0.038 55.934 55.803 0.282 0.000 0.831 97 Q CB 1.732 30.555 28.738 0.140 0.000 1.251 97 Q HN 0.438 nan 8.270 nan 0.000 0.456 98 V N -0.076 119.935 119.914 0.161 0.000 3.186 98 V HA -0.102 4.019 4.120 0.001 0.000 0.270 98 V C 0.766 176.824 176.094 -0.060 0.000 1.149 98 V CA 0.681 62.870 62.300 -0.185 0.000 1.160 98 V CB -0.740 30.761 31.823 -0.537 0.000 0.758 98 V HN 0.604 nan 8.190 nan 0.000 0.516 99 E N 2.236 122.446 120.200 0.017 0.000 2.491 99 E HA 0.331 4.682 4.350 0.001 0.000 0.250 99 E C 1.347 177.963 176.600 0.027 0.000 1.061 99 E CA 0.890 57.294 56.400 0.008 0.000 0.942 99 E CB -0.412 29.300 29.700 0.021 0.000 0.957 99 E HN 0.790 nan 8.360 nan 0.000 0.480 100 G N 3.223 112.023 108.800 0.001 0.000 2.205 100 G HA2 -0.396 3.565 3.960 0.001 0.000 0.261 100 G HA3 -0.396 3.565 3.960 0.001 0.000 0.261 100 G C 1.150 176.069 174.900 0.032 0.000 0.980 100 G CA 0.575 45.683 45.100 0.012 0.000 0.632 100 G HN 1.010 nan 8.290 nan 0.000 0.533 101 A N 0.592 123.441 122.820 0.048 0.000 1.883 101 A HA 0.309 4.630 4.320 0.001 0.000 0.217 101 A C 2.887 180.482 177.584 0.017 0.000 1.186 101 A CA 3.150 55.240 52.037 0.089 0.000 0.624 101 A CB -1.021 18.040 19.000 0.101 0.000 0.822 101 A HN 1.832 nan 8.150 nan 0.000 0.444 102 A N -0.953 121.837 122.820 -0.052 0.000 1.902 102 A HA -0.204 4.116 4.320 0.001 0.000 0.217 102 A C 2.134 179.709 177.584 -0.015 0.000 1.181 102 A CA 1.689 53.693 52.037 -0.054 0.000 0.623 102 A CB -0.583 18.366 19.000 -0.084 0.000 0.818 102 A HN 0.669 nan 8.150 nan 0.000 0.443 103 Q N -0.986 118.811 119.800 -0.005 0.000 2.030 103 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 103 Q C 2.410 178.426 176.000 0.027 0.000 0.986 103 Q CA 1.795 57.606 55.803 0.013 0.000 0.843 103 Q CB -0.245 28.502 28.738 0.015 0.000 0.904 103 Q HN 0.706 nan 8.270 nan 0.000 0.420 104 R N 0.699 121.214 120.500 0.026 0.000 2.083 104 R HA -0.224 4.117 4.340 0.001 0.000 0.237 104 R C 2.286 178.590 176.300 0.006 0.000 1.137 104 R CA 1.765 57.871 56.100 0.010 0.000 0.951 104 R CB -0.084 30.219 30.300 0.005 0.000 0.851 104 R HN -0.011 nan 8.270 nan 0.000 0.434 105 R N 0.389 120.910 120.500 0.035 0.000 2.091 105 R HA -0.081 4.260 4.340 0.001 0.000 0.238 105 R C 2.051 178.363 176.300 0.020 0.000 1.136 105 R CA 1.960 58.087 56.100 0.045 0.000 0.959 105 R CB -0.673 29.656 30.300 0.049 0.000 0.856 105 R HN 0.380 nan 8.270 nan 0.000 0.437 106 A N -0.418 122.409 122.820 0.012 0.000 1.902 106 A HA -0.098 4.223 4.320 0.001 0.000 0.217 106 A C 2.310 179.894 177.584 -0.000 0.000 1.181 106 A CA 1.766 53.808 52.037 0.008 0.000 0.623 106 A CB -0.657 18.349 19.000 0.011 0.000 0.818 106 A HN 0.199 nan 8.150 nan 0.000 0.443 107 V N 0.173 120.087 119.914 -0.000 0.000 2.358 107 V HA -0.250 3.870 4.120 0.001 0.000 0.246 107 V C 2.407 178.435 176.094 -0.109 0.000 1.047 107 V CA 1.981 64.261 62.300 -0.033 0.000 1.035 107 V CB -0.679 31.149 31.823 0.009 0.000 0.658 107 V HN 0.569 nan 8.190 nan 0.000 0.452 108 I N 0.106 120.625 120.570 -0.085 0.000 2.252 108 I HA -0.196 3.974 4.170 0.001 0.000 0.245 108 I C 2.199 178.292 176.117 -0.041 0.000 1.102 108 I CA 1.473 62.727 61.300 -0.076 0.000 1.385 108 I CB -0.520 37.472 38.000 -0.014 0.000 1.064 108 I HN 0.291 nan 8.210 nan 0.000 0.414 109 D N 1.168 121.561 120.400 -0.013 0.000 2.263 109 D HA -0.110 4.531 4.640 0.001 0.000 0.208 109 D C 2.026 178.318 176.300 -0.014 0.000 0.971 109 D CA 1.303 55.303 54.000 -0.000 0.000 0.867 109 D CB 0.007 40.815 40.800 0.012 0.000 0.929 109 D HN 0.367 nan 8.370 nan 0.000 0.492 110 A N -0.251 122.550 122.820 -0.032 0.000 2.218 110 A HA 0.093 4.414 4.320 0.001 0.000 0.209 110 A C 1.116 178.670 177.584 -0.049 0.000 1.168 110 A CA 0.076 52.095 52.037 -0.029 0.000 0.804 110 A CB 0.317 19.306 19.000 -0.017 0.000 0.834 110 A HN 0.084 nan 8.150 nan 0.000 0.482 111 S N 0.024 115.668 115.700 -0.092 0.000 2.596 111 S HA 0.471 4.942 4.470 0.001 0.000 0.318 111 S C -1.820 172.731 174.600 -0.081 0.000 1.097 111 S CA -1.499 56.627 58.200 -0.123 0.000 1.080 111 S CB 1.609 64.619 63.200 -0.317 0.000 0.991 111 S HN 0.107 nan 8.310 nan 0.000 0.471 112 P HA -0.158 nan 4.420 nan 0.000 0.216 112 P C 1.088 178.376 177.300 -0.020 0.000 1.150 112 P CA 1.018 64.107 63.100 -0.018 0.000 0.837 112 P CB 0.239 31.936 31.700 -0.004 0.000 0.786 113 E N 0.079 120.261 120.200 -0.030 0.000 2.106 113 E HA -0.106 4.245 4.350 0.001 0.000 0.192 113 E C 2.186 178.770 176.600 -0.027 0.000 0.984 113 E CA 0.690 57.080 56.400 -0.016 0.000 0.806 113 E CB -0.358 29.350 29.700 0.013 0.000 0.750 113 E HN 0.194 nan 8.360 nan 0.000 0.458 114 L N 0.468 121.646 121.223 -0.076 0.000 2.109 114 L HA -0.157 4.183 4.340 0.001 0.000 0.207 114 L C 2.671 179.591 176.870 0.083 0.000 1.086 114 L CA 0.933 55.778 54.840 0.008 0.000 0.760 114 L CB -0.369 41.620 42.059 -0.116 0.000 0.910 114 L HN 0.165 nan 8.230 nan 0.000 0.437 115 Q N 0.233 120.050 119.800 0.028 0.000 2.050 115 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 115 Q C 2.068 178.085 176.000 0.029 0.000 0.980 115 Q CA 1.695 57.525 55.803 0.045 0.000 0.840 115 Q CB -0.160 28.592 28.738 0.022 0.000 0.898 115 Q HN 0.556 nan 8.270 nan 0.000 0.424 116 E N 0.491 120.693 120.200 0.004 0.000 2.110 116 E HA -0.213 4.137 4.350 0.001 0.000 0.193 116 E C 2.030 178.603 176.600 -0.045 0.000 0.988 116 E CA 0.772 57.164 56.400 -0.012 0.000 0.804 116 E CB -0.095 29.598 29.700 -0.012 0.000 0.745 116 E HN 0.076 nan 8.360 nan 0.000 0.458 117 R N 1.611 122.072 120.500 -0.064 0.000 2.091 117 R HA -0.184 4.157 4.340 0.001 0.000 0.238 117 R C 1.978 178.099 176.300 -0.298 0.000 1.136 117 R CA 1.853 57.837 56.100 -0.192 0.000 0.959 117 R CB -0.190 29.989 30.300 -0.202 0.000 0.856 117 R HN 0.222 nan 8.270 nan 0.000 0.437 118 E N -0.405 119.728 120.200 -0.112 0.000 2.072 118 E HA -0.151 4.200 4.350 0.001 0.000 0.190 118 E C 1.954 178.539 176.600 -0.025 0.000 0.982 118 E CA 0.860 57.252 56.400 -0.014 0.000 0.803 118 E CB 0.047 29.871 29.700 0.207 0.000 0.755 118 E HN 0.288 nan 8.360 nan 0.000 0.453 119 R N -0.249 120.245 120.500 -0.011 0.000 2.091 119 R HA -0.099 4.241 4.340 0.001 0.000 0.238 119 R C 2.414 178.694 176.300 -0.034 0.000 1.136 119 R CA 1.828 57.924 56.100 -0.007 0.000 0.959 119 R CB -0.407 29.893 30.300 0.000 0.000 0.856 119 R HN 0.160 nan 8.270 nan 0.000 0.437 120 T N 0.780 115.296 114.554 -0.064 0.000 2.788 120 T HA -0.136 4.214 4.350 0.001 0.000 0.268 120 T C 1.655 176.305 174.700 -0.082 0.000 1.044 120 T CA 1.339 63.396 62.100 -0.071 0.000 1.139 120 T CB -0.039 68.775 68.868 -0.090 0.000 0.867 120 T HN 0.147 nan 8.240 nan 0.000 0.454 121 K N 0.891 121.223 120.400 -0.114 0.000 2.025 121 K HA 0.036 4.357 4.320 0.001 0.000 0.207 121 K C 2.679 179.243 176.600 -0.060 0.000 1.049 121 K CA 1.040 57.265 56.287 -0.104 0.000 0.933 121 K CB -0.186 32.231 32.500 -0.138 0.000 0.714 121 K HN 0.104 nan 8.250 nan 0.000 0.438 122 S N 0.372 116.050 115.700 -0.038 0.000 2.382 122 S HA -0.170 4.300 4.470 0.001 0.000 0.228 122 S C 2.005 176.589 174.600 -0.027 0.000 1.027 122 S CA 1.223 59.410 58.200 -0.022 0.000 0.991 122 S CB -0.331 62.874 63.200 0.008 0.000 0.823 122 S HN 0.465 nan 8.310 nan 0.000 0.469 123 A N 1.529 124.333 122.820 -0.027 0.000 1.902 123 A HA 0.121 4.441 4.320 0.001 0.000 0.217 123 A C 2.350 179.916 177.584 -0.031 0.000 1.181 123 A CA 1.661 53.684 52.037 -0.024 0.000 0.623 123 A CB -1.029 17.958 19.000 -0.022 0.000 0.818 123 A HN 0.518 nan 8.150 nan 0.000 0.443 124 A N -0.213 122.583 122.820 -0.040 0.000 1.969 124 A HA -0.023 4.298 4.320 0.001 0.000 0.218 124 A C 2.091 179.647 177.584 -0.045 0.000 1.169 124 A CA 1.424 53.436 52.037 -0.041 0.000 0.635 124 A CB -0.540 18.432 19.000 -0.047 0.000 0.810 124 A HN 0.508 nan 8.150 nan 0.000 0.445 125 I N -1.071 119.467 120.570 -0.054 0.000 2.233 125 I HA -0.177 3.993 4.170 0.001 0.000 0.243 125 I C 2.800 178.882 176.117 -0.059 0.000 1.093 125 I CA 1.377 62.636 61.300 -0.068 0.000 1.380 125 I CB -0.319 37.625 38.000 -0.092 0.000 1.067 125 I HN 0.392 nan 8.210 nan 0.000 0.413 126 S N 0.692 116.364 115.700 -0.045 0.000 2.370 126 S HA -0.206 4.265 4.470 0.001 0.000 0.226 126 S C 2.317 176.900 174.600 -0.028 0.000 1.033 126 S CA 1.370 59.551 58.200 -0.033 0.000 1.011 126 S CB -0.176 63.012 63.200 -0.019 0.000 0.852 126 S HN 0.229 nan 8.310 nan 0.000 0.457 127 R N 0.981 121.464 120.500 -0.028 0.000 2.092 127 R HA 0.139 4.479 4.340 0.001 0.000 0.231 127 R C 2.429 178.713 176.300 -0.027 0.000 1.119 127 R CA 1.402 57.487 56.100 -0.024 0.000 0.970 127 R CB -1.366 28.920 30.300 -0.023 0.000 0.864 127 R HN 0.504 nan 8.270 nan 0.000 0.440 128 A N -0.095 122.705 122.820 -0.034 0.000 1.930 128 A HA -0.080 4.240 4.320 0.001 0.000 0.217 128 A C 2.386 179.950 177.584 -0.035 0.000 1.175 128 A CA 1.378 53.394 52.037 -0.035 0.000 0.627 128 A CB -0.415 18.559 19.000 -0.043 0.000 0.815 128 A HN 0.131 nan 8.150 nan 0.000 0.443 129 V N -0.101 119.790 119.914 -0.038 0.000 2.427 129 V HA -0.291 3.830 4.120 0.001 0.000 0.248 129 V C 2.606 178.685 176.094 -0.024 0.000 1.051 129 V CA 2.130 64.409 62.300 -0.035 0.000 1.048 129 V CB -0.855 30.943 31.823 -0.041 0.000 0.666 129 V HN 0.627 nan 8.190 nan 0.000 0.456 130 Q N -0.293 119.495 119.800 -0.021 0.000 2.050 130 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 130 Q C 2.085 178.077 176.000 -0.014 0.000 0.980 130 Q CA 1.873 57.667 55.803 -0.015 0.000 0.840 130 Q CB -0.262 28.468 28.738 -0.013 0.000 0.898 130 Q HN 0.623 nan 8.270 nan 0.000 0.424 131 D N 0.358 120.748 120.400 -0.017 0.000 2.144 131 D HA -0.139 4.501 4.640 0.001 0.000 0.199 131 D C 1.712 178.003 176.300 -0.015 0.000 0.984 131 D CA 1.338 55.329 54.000 -0.015 0.000 0.834 131 D CB -0.219 40.571 40.800 -0.017 0.000 0.955 131 D HN 0.274 nan 8.370 nan 0.000 0.465 132 A N 0.585 123.394 122.820 -0.018 0.000 1.898 132 A HA -0.115 4.205 4.320 0.001 0.000 0.216 132 A C 2.097 179.673 177.584 -0.014 0.000 1.181 132 A CA 0.773 52.800 52.037 -0.017 0.000 0.620 132 A CB -0.580 18.407 19.000 -0.022 0.000 0.819 132 A HN 0.115 nan 8.150 nan 0.000 0.442 133 L N -0.180 121.036 121.223 -0.013 0.000 2.012 133 L HA -0.144 4.197 4.340 0.001 0.000 0.210 133 L C 2.629 179.495 176.870 -0.007 0.000 1.073 133 L CA 1.541 56.375 54.840 -0.009 0.000 0.748 133 L CB -0.940 41.114 42.059 -0.008 0.000 0.891 133 L HN 0.218 nan 8.230 nan 0.000 0.431 134 V N -0.733 119.176 119.914 -0.008 0.000 2.407 134 V HA -0.283 3.837 4.120 0.001 0.000 0.248 134 V C 2.550 178.640 176.094 -0.007 0.000 1.055 134 V CA 1.518 63.813 62.300 -0.007 0.000 1.049 134 V CB -0.614 31.205 31.823 -0.007 0.000 0.662 134 V HN 0.410 nan 8.190 nan 0.000 0.455 135 R N -0.358 120.137 120.500 -0.008 0.000 2.285 135 R HA -0.015 4.325 4.340 0.001 0.000 0.213 135 R C 1.602 177.898 176.300 -0.007 0.000 1.068 135 R CA 0.546 56.641 56.100 -0.008 0.000 1.004 135 R CB -0.039 30.255 30.300 -0.010 0.000 0.873 135 R HN 0.309 nan 8.270 nan 0.000 0.467 136 R N 0.544 121.040 120.500 -0.006 0.000 2.552 136 R HA 0.074 4.415 4.340 0.001 0.000 0.314 136 R C -0.147 176.150 176.300 -0.004 0.000 1.041 136 R CA 0.010 56.107 56.100 -0.005 0.000 1.076 136 R CB 0.774 31.070 30.300 -0.005 0.000 1.290 136 R HN 0.123 nan 8.270 nan 0.000 0.563 137 Q N -1.556 118.241 119.800 -0.004 0.000 2.493 137 Q HA -0.122 4.218 4.340 0.001 0.000 0.260 137 Q C -0.376 175.623 176.000 -0.002 0.000 0.905 137 Q CA 0.673 56.474 55.803 -0.003 0.000 1.140 137 Q CB -2.703 26.034 28.738 -0.002 0.000 1.435 137 Q HN 0.111 nan 8.270 nan 0.000 0.581 138 V N 2.922 122.834 119.914 -0.003 0.000 2.407 138 V HA 0.193 4.314 4.120 0.001 0.000 0.278 138 V C 0.944 177.037 176.094 -0.002 0.000 1.037 138 V CA -0.508 61.791 62.300 -0.002 0.000 0.900 138 V CB 1.516 33.338 31.823 -0.002 0.000 0.983 138 V HN 0.291 nan 8.190 nan 0.000 0.459 139 D N 4.439 124.838 120.400 -0.001 0.000 2.423 139 D HA 0.065 4.706 4.640 0.001 0.000 0.238 139 D C 1.200 177.499 176.300 -0.002 0.000 1.142 139 D CA 0.324 54.323 54.000 -0.001 0.000 0.884 139 D CB 1.772 42.572 40.800 -0.001 0.000 1.199 139 D HN 0.493 nan 8.370 nan 0.000 0.438 140 A N 3.462 126.280 122.820 -0.002 0.000 1.884 140 A HA -0.298 4.023 4.320 0.001 0.000 0.219 140 A C 1.744 179.327 177.584 -0.002 0.000 1.197 140 A CA 2.066 54.101 52.037 -0.003 0.000 0.637 140 A CB -0.523 18.475 19.000 -0.003 0.000 0.827 140 A HN 0.722 nan 8.150 nan 0.000 0.450 141 D N -0.997 119.402 120.400 -0.001 0.000 2.149 141 D HA -0.094 4.546 4.640 0.001 0.000 0.198 141 D C 2.016 178.317 176.300 0.001 0.000 0.990 141 D CA 1.868 55.868 54.000 0.000 0.000 0.839 141 D CB -0.625 40.175 40.800 0.001 0.000 0.948 141 D HN 0.454 nan 8.370 nan 0.000 0.460 142 T N 0.517 115.072 114.554 0.001 0.000 2.812 142 T HA -0.017 4.333 4.350 0.001 0.000 0.264 142 T C 2.019 176.720 174.700 0.002 0.000 1.042 142 T CA 1.159 63.260 62.100 0.002 0.000 1.140 142 T CB -0.169 68.701 68.868 0.002 0.000 0.870 142 T HN 0.174 nan 8.240 nan 0.000 0.445 143 A N 1.500 124.320 122.820 -0.000 0.000 1.940 143 A HA -0.173 4.148 4.320 0.001 0.000 0.219 143 A C 2.205 179.788 177.584 -0.002 0.000 1.176 143 A CA 1.909 53.945 52.037 -0.002 0.000 0.631 143 A CB -0.570 18.428 19.000 -0.004 0.000 0.814 143 A HN 0.608 nan 8.150 nan 0.000 0.446 144 E N -0.113 120.087 120.200 -0.001 0.000 2.072 144 E HA -0.156 4.195 4.350 0.001 0.000 0.191 144 E C 1.951 178.552 176.600 0.003 0.000 0.985 144 E CA 1.129 57.529 56.400 -0.000 0.000 0.801 144 E CB -0.195 29.505 29.700 -0.000 0.000 0.750 144 E HN 0.650 nan 8.360 nan 0.000 0.452 145 L N 0.398 121.624 121.223 0.005 0.000 2.056 145 L HA -0.152 4.188 4.340 0.001 0.000 0.207 145 L C 2.572 179.448 176.870 0.011 0.000 1.078 145 L CA 0.610 55.455 54.840 0.008 0.000 0.749 145 L CB -0.312 41.752 42.059 0.008 0.000 0.901 145 L HN 0.088 nan 8.230 nan 0.000 0.433 146 V N 0.137 120.056 119.914 0.009 0.000 2.343 146 V HA -0.269 3.851 4.120 0.001 0.000 0.247 146 V C 2.755 178.856 176.094 0.012 0.000 1.051 146 V CA 1.811 64.118 62.300 0.011 0.000 1.036 146 V CB -0.865 30.962 31.823 0.008 0.000 0.654 146 V HN 0.468 nan 8.190 nan 0.000 0.451 147 A N -0.906 121.917 122.820 0.005 0.000 1.873 147 A HA -0.211 4.110 4.320 0.001 0.000 0.215 147 A C 2.207 179.795 177.584 0.008 0.000 1.186 147 A CA 1.452 53.488 52.037 -0.001 0.000 0.616 147 A CB -0.442 18.553 19.000 -0.009 0.000 0.823 147 A HN 0.501 nan 8.150 nan 0.000 0.442 148 Q N -0.929 118.877 119.800 0.011 0.000 2.084 148 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 148 Q C 2.103 178.122 176.000 0.031 0.000 0.978 148 Q CA 1.260 57.074 55.803 0.018 0.000 0.844 148 Q CB -0.617 28.131 28.738 0.016 0.000 0.898 148 Q HN 0.553 nan 8.270 nan 0.000 0.426 149 L N 0.682 121.923 121.223 0.031 0.000 2.046 149 L HA -0.090 4.251 4.340 0.001 0.000 0.208 149 L C 2.149 179.054 176.870 0.058 0.000 1.077 149 L CA 2.036 56.899 54.840 0.039 0.000 0.747 149 L CB -0.916 41.161 42.059 0.031 0.000 0.896 149 L HN 0.137 nan 8.230 nan 0.000 0.432 150 A N -1.916 120.938 122.820 0.056 0.000 1.902 150 A HA -0.205 4.115 4.320 0.001 0.000 0.217 150 A C 2.279 179.934 177.584 0.119 0.000 1.181 150 A CA 2.238 54.326 52.037 0.084 0.000 0.623 150 A CB -1.140 17.890 19.000 0.050 0.000 0.818 150 A HN 0.483 nan 8.150 nan 0.000 0.443 151 T N -0.459 114.140 114.554 0.076 0.000 2.746 151 T HA -0.123 4.227 4.350 0.001 0.000 0.267 151 T C 1.876 176.656 174.700 0.134 0.000 1.039 151 T CA 1.623 63.774 62.100 0.085 0.000 1.142 151 T CB -0.375 68.519 68.868 0.042 0.000 0.866 151 T HN 0.151 nan 8.240 nan 0.000 0.444 152 V N 1.413 121.390 119.914 0.105 0.000 2.307 152 V HA -0.145 3.976 4.120 0.001 0.000 0.245 152 V C 2.819 178.988 176.094 0.125 0.000 1.045 152 V CA 1.727 64.088 62.300 0.103 0.000 1.024 152 V CB -1.090 30.775 31.823 0.070 0.000 0.651 152 V HN 0.523 nan 8.190 nan 0.000 0.449 153 A N -0.845 122.050 122.820 0.126 0.000 1.877 153 A HA -0.227 4.093 4.320 0.001 0.000 0.216 153 A C 2.115 179.796 177.584 0.162 0.000 1.186 153 A CA 1.987 54.092 52.037 0.114 0.000 0.620 153 A CB -0.720 18.337 19.000 0.095 0.000 0.822 153 A HN 0.497 nan 8.150 nan 0.000 0.443 154 F N 0.863 120.877 119.950 0.106 0.000 2.146 154 F HA 0.021 4.548 4.527 0.001 0.000 0.298 154 F C 2.400 178.350 175.800 0.251 0.000 1.096 154 F CA 1.436 59.555 58.000 0.198 0.000 1.275 154 F CB -0.526 38.566 39.000 0.153 0.000 1.008 154 F HN 0.234 nan 8.300 nan 0.000 0.480 155 G N -0.992 108.041 108.800 0.389 0.000 2.418 155 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 155 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 155 G C 1.801 176.865 174.900 0.273 0.000 1.158 155 G CA 1.006 46.300 45.100 0.323 0.000 0.771 155 G HN 0.404 nan 8.290 nan 0.000 0.545 156 S N 1.164 116.975 115.700 0.186 0.000 2.368 156 S HA 0.010 4.480 4.470 0.001 0.000 0.224 156 S C 2.791 177.462 174.600 0.119 0.000 1.029 156 S CA 1.166 59.444 58.200 0.131 0.000 0.988 156 S CB -0.403 62.846 63.200 0.082 0.000 0.838 156 S HN 0.582 nan 8.310 nan 0.000 0.462 157 A N 1.085 123.951 122.820 0.076 0.000 1.902 157 A HA -0.074 4.247 4.320 0.001 0.000 0.217 157 A C 1.898 179.617 177.584 0.224 0.000 1.181 157 A CA 1.381 53.406 52.037 -0.020 0.000 0.623 157 A CB -0.875 17.909 19.000 -0.360 0.000 0.818 157 A HN 0.461 nan 8.150 nan 0.000 0.443 158 F N 0.582 120.670 119.950 0.230 0.000 2.102 158 F HA -0.162 4.366 4.527 0.001 0.000 0.298 158 F C 2.364 178.359 175.800 0.324 0.000 1.105 158 F CA 1.984 60.179 58.000 0.325 0.000 1.239 158 F CB -0.337 38.756 39.000 0.156 0.000 0.991 158 F HN 0.234 nan 8.300 nan 0.000 0.474 159 R N 0.173 120.818 120.500 0.241 0.000 2.083 159 R HA -0.170 4.170 4.340 0.001 0.000 0.237 159 R C 2.479 178.802 176.300 0.040 0.000 1.137 159 R CA 1.742 57.902 56.100 0.099 0.000 0.951 159 R CB -0.287 30.090 30.300 0.128 0.000 0.851 159 R HN 0.225 nan 8.270 nan 0.000 0.434 160 R N -0.841 119.706 120.500 0.078 0.000 2.081 160 R HA -0.200 4.141 4.340 0.001 0.000 0.235 160 R C 1.983 178.315 176.300 0.055 0.000 1.131 160 R CA 1.747 57.875 56.100 0.047 0.000 0.960 160 R CB -0.477 29.849 30.300 0.042 0.000 0.856 160 R HN 0.397 nan 8.270 nan 0.000 0.436 161 W N 1.512 122.767 121.300 -0.075 0.000 2.338 161 W HA -0.165 4.495 4.660 0.001 0.000 0.304 161 W C 1.579 178.004 176.519 -0.156 0.000 1.212 161 W CA 1.385 58.687 57.345 -0.073 0.000 1.264 161 W CB -0.259 29.217 29.460 0.025 0.000 1.142 161 W HN -0.036 nan 8.180 nan 0.000 0.512 162 I N 0.515 120.924 120.570 -0.268 0.000 2.179 162 I HA -0.311 3.859 4.170 0.001 0.000 0.242 162 I C 1.970 177.891 176.117 -0.327 0.000 1.088 162 I CA 1.811 62.845 61.300 -0.443 0.000 1.357 162 I CB -0.743 37.084 38.000 -0.288 0.000 1.051 162 I HN -0.112 nan 8.210 nan 0.000 0.409 163 D N 1.248 121.537 120.400 -0.185 0.000 2.218 163 D HA -0.110 4.531 4.640 0.001 0.000 0.204 163 D C 2.013 178.237 176.300 -0.127 0.000 0.976 163 D CA 1.261 55.186 54.000 -0.126 0.000 0.853 163 D CB -0.073 40.687 40.800 -0.067 0.000 0.939 163 D HN 0.354 nan 8.370 nan 0.000 0.481 164 A N 0.376 123.098 122.820 -0.163 0.000 2.238 164 A HA -0.038 4.282 4.320 0.001 0.000 0.208 164 A C 0.766 178.274 177.584 -0.127 0.000 1.177 164 A CA 0.192 52.163 52.037 -0.109 0.000 0.804 164 A CB -0.406 18.542 19.000 -0.086 0.000 0.823 164 A HN 0.183 nan 8.150 nan 0.000 0.482 165 E N -2.622 117.420 120.200 -0.264 0.000 2.494 165 E HA -0.287 4.063 4.350 0.001 0.000 0.249 165 E C 0.936 177.289 176.600 -0.412 0.000 1.184 165 E CA 0.519 56.744 56.400 -0.292 0.000 0.727 165 E CB -1.807 27.832 29.700 -0.101 0.000 1.281 165 E HN 1.446 nan 8.360 nan 0.000 0.405 166 G N -0.719 107.759 108.800 -0.536 0.000 2.175 166 G HA2 -0.343 3.617 3.960 0.001 0.000 0.244 166 G HA3 -0.343 3.617 3.960 0.001 0.000 0.244 166 G C 0.425 175.132 174.900 -0.322 0.000 0.982 166 G CA 0.365 45.195 45.100 -0.450 0.000 0.641 166 G HN 0.503 nan 8.290 nan 0.000 0.527 167 H N 0.373 119.366 119.070 -0.127 0.000 2.547 167 H HA 0.504 5.060 4.556 0.001 0.000 0.266 167 H C 1.433 176.749 175.328 -0.021 0.000 0.988 167 H CA 1.299 57.311 56.048 -0.059 0.000 1.147 167 H CB 0.427 30.151 29.762 -0.064 0.000 1.365 167 H HN 0.811 nan 8.280 nan 0.000 0.589 168 A N 1.679 124.540 122.820 0.068 0.000 2.393 168 A HA 0.268 4.589 4.320 0.001 0.000 0.306 168 A C -0.389 177.326 177.584 0.218 0.000 1.050 168 A CA -0.955 51.148 52.037 0.110 0.000 0.724 168 A CB 1.500 20.552 19.000 0.088 0.000 1.248 168 A HN 0.216 nan 8.150 nan 0.000 0.424 169 D N 1.357 121.878 120.400 0.201 0.000 2.341 169 D HA 0.069 4.710 4.640 0.001 0.000 0.245 169 D C 0.656 177.126 176.300 0.284 0.000 1.106 169 D CA -0.445 53.711 54.000 0.260 0.000 0.905 169 D CB 0.736 41.626 40.800 0.149 0.000 1.202 169 D HN 0.343 nan 8.370 nan 0.000 0.426 170 F N 1.834 121.838 119.950 0.091 0.000 2.192 170 F HA -0.041 4.486 4.527 0.001 0.000 0.301 170 F C 2.239 178.006 175.800 -0.055 0.000 1.079 170 F CA 1.995 59.934 58.000 -0.102 0.000 1.303 170 F CB -0.469 38.281 39.000 -0.416 0.000 1.024 170 F HN 0.540 nan 8.300 nan 0.000 0.494 171 G N -0.850 107.918 108.800 -0.054 0.000 2.446 171 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 171 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 171 G C 1.860 176.666 174.900 -0.156 0.000 1.168 171 G CA 1.044 46.071 45.100 -0.122 0.000 0.771 171 G HN 0.429 nan 8.290 nan 0.000 0.551 172 S N -0.343 115.312 115.700 -0.076 0.000 2.368 172 S HA -0.160 4.311 4.470 0.001 0.000 0.225 172 S C 2.465 177.003 174.600 -0.104 0.000 1.030 172 S CA 1.225 59.389 58.200 -0.059 0.000 0.999 172 S CB -0.487 62.710 63.200 -0.004 0.000 0.844 172 S HN 0.542 nan 8.310 nan 0.000 0.459 173 C N 1.243 120.460 119.300 -0.138 0.000 2.413 173 C HA 0.012 4.472 4.460 0.001 0.000 0.276 173 C C 2.476 177.306 174.990 -0.267 0.000 1.248 173 C CA 0.368 59.289 59.018 -0.160 0.000 1.742 173 C CB -1.407 26.263 27.740 -0.116 0.000 2.017 173 C HN 0.537 nan 8.230 nan 0.000 0.481 174 L N 0.610 121.554 121.223 -0.465 0.000 2.056 174 L HA -0.127 4.213 4.340 0.001 0.000 0.207 174 L C 2.249 179.000 176.870 -0.198 0.000 1.078 174 L CA 1.710 56.300 54.840 -0.418 0.000 0.749 174 L CB -0.570 41.151 42.059 -0.563 0.000 0.901 174 L HN 0.327 nan 8.230 nan 0.000 0.433 175 D N -0.743 119.563 120.400 -0.157 0.000 2.097 175 D HA -0.168 4.472 4.640 0.001 0.000 0.195 175 D C 2.056 178.318 176.300 -0.064 0.000 0.989 175 D CA 1.718 55.667 54.000 -0.084 0.000 0.827 175 D CB -0.185 40.577 40.800 -0.063 0.000 0.966 175 D HN 0.264 nan 8.370 nan 0.000 0.456 176 T N 0.377 114.889 114.554 -0.070 0.000 2.746 176 T HA -0.088 4.263 4.350 0.001 0.000 0.267 176 T C 2.221 176.897 174.700 -0.040 0.000 1.039 176 T CA 0.723 62.795 62.100 -0.046 0.000 1.142 176 T CB -0.301 68.542 68.868 -0.042 0.000 0.866 176 T HN -0.033 nan 8.240 nan 0.000 0.444 177 V N 2.191 122.072 119.914 -0.055 0.000 2.358 177 V HA -0.176 3.945 4.120 0.001 0.000 0.246 177 V C 3.017 179.099 176.094 -0.020 0.000 1.047 177 V CA 2.172 64.451 62.300 -0.034 0.000 1.035 177 V CB -1.222 30.576 31.823 -0.041 0.000 0.658 177 V HN 0.734 nan 8.190 nan 0.000 0.452 178 T N -2.559 111.978 114.554 -0.029 0.000 2.821 178 T HA -0.186 4.164 4.350 0.001 0.000 0.267 178 T C 1.548 176.242 174.700 -0.009 0.000 1.046 178 T CA 1.474 63.566 62.100 -0.012 0.000 1.139 178 T CB -0.384 68.476 68.868 -0.013 0.000 0.871 178 T HN 0.379 nan 8.240 nan 0.000 0.454 179 D N 0.897 121.288 120.400 -0.015 0.000 2.183 179 D HA 0.024 4.665 4.640 0.001 0.000 0.203 179 D C 2.352 178.648 176.300 -0.006 0.000 0.969 179 D CA 0.707 54.701 54.000 -0.010 0.000 0.842 179 D CB -0.246 40.546 40.800 -0.013 0.000 0.957 179 D HN 0.232 nan 8.370 nan 0.000 0.484 180 R N 0.594 121.090 120.500 -0.007 0.000 2.075 180 R HA 0.056 4.397 4.340 0.001 0.000 0.232 180 R C 2.335 178.636 176.300 0.002 0.000 1.126 180 R CA 0.704 56.802 56.100 -0.003 0.000 0.963 180 R CB -0.740 29.558 30.300 -0.003 0.000 0.858 180 R HN 0.152 nan 8.270 nan 0.000 0.435 181 L N -0.078 121.148 121.223 0.004 0.000 2.079 181 L HA -0.147 4.194 4.340 0.001 0.000 0.210 181 L C 2.702 179.576 176.870 0.007 0.000 1.081 181 L CA 1.667 56.512 54.840 0.009 0.000 0.752 181 L CB -0.397 41.670 42.059 0.013 0.000 0.896 181 L HN 0.231 nan 8.230 nan 0.000 0.433 182 R N 0.059 120.562 120.500 0.005 0.000 2.075 182 R HA -0.154 4.186 4.340 0.001 0.000 0.232 182 R C 2.325 178.627 176.300 0.003 0.000 1.126 182 R CA 1.336 57.438 56.100 0.004 0.000 0.963 182 R CB -0.195 30.107 30.300 0.002 0.000 0.858 182 R HN 0.342 nan 8.270 nan 0.000 0.435 183 A N 0.131 122.952 122.820 0.002 0.000 1.933 183 A HA -0.082 4.238 4.320 0.001 0.000 0.218 183 A C 2.185 179.771 177.584 0.003 0.000 1.175 183 A CA 1.360 53.398 52.037 0.002 0.000 0.628 183 A CB -0.341 18.659 19.000 0.000 0.000 0.814 183 A HN 0.225 nan 8.150 nan 0.000 0.444 184 V N -0.596 119.320 119.914 0.004 0.000 2.427 184 V HA -0.165 3.955 4.120 0.001 0.000 0.248 184 V C 2.387 178.484 176.094 0.006 0.000 1.051 184 V CA 1.564 63.868 62.300 0.006 0.000 1.048 184 V CB -0.552 31.275 31.823 0.007 0.000 0.666 184 V HN 0.467 nan 8.190 nan 0.000 0.456 185 L N 0.499 121.725 121.223 0.006 0.000 2.240 185 L HA -0.050 4.290 4.340 0.001 0.000 0.211 185 L C 2.546 179.419 176.870 0.005 0.000 1.106 185 L CA 2.473 57.317 54.840 0.006 0.000 0.793 185 L CB -0.815 41.249 42.059 0.007 0.000 0.927 185 L HN 0.649 nan 8.230 nan 0.000 0.446 186 T N -4.691 109.865 114.554 0.004 0.000 3.042 186 T HA 0.535 4.885 4.350 0.001 0.000 0.245 186 T C 1.038 175.740 174.700 0.003 0.000 1.029 186 T CA 0.387 62.489 62.100 0.003 0.000 1.120 186 T CB 0.287 69.157 68.868 0.003 0.000 0.917 186 T HN 0.413 nan 8.240 nan 0.000 0.467 187 G N 0.000 108.802 108.800 0.003 0.000 5.446 187 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 187 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 187 G CA 0.000 45.101 45.100 0.002 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925