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 1xkf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTARDIMNA GVTcVGEHET LTAAAQYMRE HDIGALPIcG DDDRLHGMLT DATA SEQUENCE DRDIVIKGLA AGLDPNTATA GELARDSIYY VDANASIQEM LNVMEEHQVR DATA SEQUENCE RVPVISEHRL VGIVTEADIA RHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 T N 3.603 118.161 114.554 0.006 0.000 2.851 2 T HA 0.659 5.010 4.350 0.000 0.000 0.298 2 T C 0.837 175.525 174.700 -0.019 0.000 0.977 2 T CA 0.497 62.594 62.100 -0.005 0.000 1.126 2 T CB 0.419 69.294 68.868 0.010 0.000 0.916 2 T HN 1.486 nan 8.240 nan 0.000 0.529 3 T N -0.636 113.895 114.554 -0.038 0.000 2.910 3 T HA 0.696 5.046 4.350 0.000 0.000 0.287 3 T C 1.605 176.270 174.700 -0.058 0.000 1.050 3 T CA -0.475 61.604 62.100 -0.035 0.000 1.011 3 T CB 1.362 70.215 68.868 -0.025 0.000 1.195 3 T HN 0.388 nan 8.240 nan 0.000 0.540 4 A N 0.446 123.244 122.820 -0.036 0.000 1.940 4 A HA -0.071 4.249 4.320 0.000 0.000 0.219 4 A C 2.399 179.949 177.584 -0.057 0.000 1.176 4 A CA 1.862 53.876 52.037 -0.038 0.000 0.631 4 A CB -0.964 18.034 19.000 -0.004 0.000 0.814 4 A HN 0.922 nan 8.150 nan 0.000 0.446 5 R N -0.379 120.093 120.500 -0.047 0.000 2.105 5 R HA -0.176 4.164 4.340 0.000 0.000 0.239 5 R C 1.219 177.475 176.300 -0.073 0.000 1.135 5 R CA 1.840 57.911 56.100 -0.048 0.000 0.967 5 R CB -0.325 29.954 30.300 -0.035 0.000 0.861 5 R HN 0.469 nan 8.270 nan 0.000 0.442 6 D N 0.154 120.492 120.400 -0.103 0.000 2.144 6 D HA -0.113 4.527 4.640 0.000 0.000 0.200 6 D C 1.852 177.961 176.300 -0.319 0.000 0.978 6 D CA 1.228 55.137 54.000 -0.152 0.000 0.833 6 D CB 0.036 40.750 40.800 -0.144 0.000 0.961 6 D HN 0.381 nan 8.370 nan 0.000 0.470 7 I N 0.894 121.248 120.570 -0.361 0.000 2.867 7 I HA -0.011 4.159 4.170 0.000 0.000 0.265 7 I C 1.424 177.448 176.117 -0.155 0.000 1.162 7 I CA -0.016 61.010 61.300 -0.458 0.000 1.471 7 I CB -0.156 37.653 38.000 -0.318 0.000 1.123 7 I HN -0.029 nan 8.210 nan 0.000 0.440 8 M N 0.650 120.197 119.600 -0.088 0.000 2.240 8 M HA 0.145 4.625 4.480 0.000 0.000 0.317 8 M C -0.304 175.993 176.300 -0.006 0.000 1.087 8 M CA 0.681 55.964 55.300 -0.028 0.000 1.176 8 M CB 0.117 32.705 32.600 -0.020 0.000 1.439 8 M HN -0.010 nan 8.290 nan 0.000 0.452 9 N N 2.269 120.975 118.700 0.009 0.000 2.469 9 N HA 0.408 5.148 4.740 0.000 0.000 0.239 9 N C -0.887 174.626 175.510 0.004 0.000 1.053 9 N CA -0.084 52.974 53.050 0.015 0.000 0.937 9 N CB 1.185 39.685 38.487 0.022 0.000 1.163 9 N HN 0.771 nan 8.380 nan 0.000 0.509 10 A N 0.770 123.590 122.820 0.000 0.000 2.354 10 A HA 0.579 4.899 4.320 0.000 0.000 0.269 10 A C 1.168 178.747 177.584 -0.007 0.000 1.109 10 A CA 0.166 52.199 52.037 -0.007 0.000 0.800 10 A CB 0.153 19.148 19.000 -0.009 0.000 1.045 10 A HN 0.778 nan 8.150 nan 0.000 0.489 11 G N 0.727 109.518 108.800 -0.014 0.000 2.291 11 G HA2 0.075 4.036 3.960 0.000 0.000 0.271 11 G HA3 0.075 4.036 3.960 0.000 0.000 0.271 11 G C 0.163 175.054 174.900 -0.016 0.000 1.099 11 G CA 0.303 45.393 45.100 -0.016 0.000 0.919 11 G HN 2.212 nan 8.290 nan 0.000 0.496 12 V N -2.530 117.374 119.914 -0.017 0.000 3.036 12 V HA 0.874 4.994 4.120 0.000 0.000 0.308 12 V C 0.819 176.896 176.094 -0.028 0.000 1.070 12 V CA -0.134 62.156 62.300 -0.016 0.000 1.056 12 V CB 1.481 33.299 31.823 -0.008 0.000 1.084 12 V HN 0.411 nan 8.190 nan 0.000 0.471 13 T N 2.369 116.909 114.554 -0.025 0.000 2.869 13 T HA 0.267 4.617 4.350 0.000 0.000 0.295 13 T C -0.244 174.406 174.700 -0.083 0.000 0.987 13 T CA 0.044 62.119 62.100 -0.041 0.000 1.109 13 T CB 0.648 69.512 68.868 -0.007 0.000 0.932 13 T HN 1.004 nan 8.240 nan 0.000 0.518 14 c N 5.467 124.000 118.600 -0.111 0.000 2.264 14 c HA 0.545 5.115 4.570 0.000 0.000 0.324 14 c C 0.350 174.318 174.090 -0.203 0.000 1.267 14 c CA -0.653 55.586 56.329 -0.149 0.000 1.618 14 c CB -1.041 41.387 42.510 -0.137 0.000 2.278 14 c HN 0.740 nan 8.230 nan 0.000 0.499 15 V N 6.227 125.973 119.914 -0.280 0.000 2.740 15 V HA 0.311 4.431 4.120 0.000 0.000 0.303 15 V C 1.398 177.351 176.094 -0.236 0.000 1.054 15 V CA 0.455 62.554 62.300 -0.336 0.000 1.106 15 V CB 0.790 32.331 31.823 -0.471 0.000 0.957 15 V HN 1.085 nan 8.190 nan 0.000 0.486 16 G N 2.900 111.584 108.800 -0.193 0.000 2.380 16 G HA2 0.155 4.115 3.960 0.000 0.000 0.242 16 G HA3 0.155 4.115 3.960 0.000 0.000 0.242 16 G C 0.859 175.647 174.900 -0.186 0.000 1.298 16 G CA 0.198 45.195 45.100 -0.172 0.000 0.878 16 G HN 1.010 nan 8.290 nan 0.000 0.542 17 E N 1.232 121.266 120.200 -0.277 0.000 2.209 17 E HA -0.230 4.120 4.350 0.000 0.000 0.196 17 E C 0.908 177.358 176.600 -0.249 0.000 0.993 17 E CA 1.178 57.407 56.400 -0.285 0.000 0.819 17 E CB -0.117 29.367 29.700 -0.360 0.000 0.745 17 E HN 0.620 nan 8.360 nan 0.000 0.477 18 H N 0.612 119.664 119.070 -0.031 0.000 2.539 18 H HA 0.202 4.758 4.556 0.000 0.000 0.267 18 H C 0.138 175.455 175.328 -0.018 0.000 0.982 18 H CA 0.223 56.261 56.048 -0.016 0.000 1.146 18 H CB 0.115 29.869 29.762 -0.013 0.000 1.382 18 H HN 0.141 nan 8.280 nan 0.000 0.577 19 E N 1.879 122.105 120.200 0.044 0.000 2.392 19 E HA 0.011 4.361 4.350 0.000 0.000 0.264 19 E C 0.803 177.419 176.600 0.028 0.000 1.024 19 E CA -0.001 56.413 56.400 0.025 0.000 0.903 19 E CB 0.962 30.648 29.700 -0.023 0.000 0.963 19 E HN 0.345 nan 8.360 nan 0.000 0.432 20 T N -0.440 114.134 114.554 0.034 0.000 2.813 20 T HA 0.172 4.522 4.350 0.000 0.000 0.297 20 T C 1.749 176.466 174.700 0.027 0.000 1.036 20 T CA -0.611 61.508 62.100 0.032 0.000 1.044 20 T CB 0.504 69.391 68.868 0.031 0.000 0.993 20 T HN 0.397 nan 8.240 nan 0.000 0.535 21 L N 0.505 121.744 121.223 0.027 0.000 2.131 21 L HA -0.083 4.257 4.340 0.000 0.000 0.210 21 L C 3.092 179.983 176.870 0.035 0.000 1.092 21 L CA 1.325 56.181 54.840 0.027 0.000 0.759 21 L CB -1.156 40.918 42.059 0.025 0.000 0.903 21 L HN 0.829 nan 8.230 nan 0.000 0.435 22 T N 0.030 114.604 114.554 0.033 0.000 2.777 22 T HA -0.132 4.218 4.350 0.000 0.000 0.266 22 T C 2.042 176.771 174.700 0.048 0.000 1.040 22 T CA 1.332 63.454 62.100 0.036 0.000 1.141 22 T CB -0.150 68.736 68.868 0.029 0.000 0.868 22 T HN 0.446 nan 8.240 nan 0.000 0.444 23 A N 1.300 124.150 122.820 0.051 0.000 1.933 23 A HA 0.192 4.512 4.320 0.000 0.000 0.218 23 A C 2.588 180.234 177.584 0.103 0.000 1.175 23 A CA 1.726 53.805 52.037 0.070 0.000 0.628 23 A CB -0.940 18.094 19.000 0.058 0.000 0.814 23 A HN 0.500 nan 8.150 nan 0.000 0.444 24 A N -0.234 122.630 122.820 0.074 0.000 1.930 24 A HA 0.237 4.557 4.320 0.000 0.000 0.217 24 A C 2.452 180.116 177.584 0.134 0.000 1.175 24 A CA 1.791 53.880 52.037 0.086 0.000 0.627 24 A CB -0.841 18.177 19.000 0.031 0.000 0.815 24 A HN 0.956 nan 8.150 nan 0.000 0.443 25 A N -0.515 122.360 122.820 0.092 0.000 1.898 25 A HA -0.195 4.125 4.320 0.000 0.000 0.216 25 A C 2.109 179.743 177.584 0.084 0.000 1.181 25 A CA 1.613 53.698 52.037 0.079 0.000 0.620 25 A CB -0.574 18.457 19.000 0.051 0.000 0.819 25 A HN 0.625 nan 8.150 nan 0.000 0.442 26 Q N -2.059 117.791 119.800 0.084 0.000 2.124 26 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 26 Q C 1.975 178.018 176.000 0.071 0.000 0.977 26 Q CA 1.824 57.662 55.803 0.058 0.000 0.850 26 Q CB -0.353 28.419 28.738 0.055 0.000 0.901 26 Q HN 0.832 nan 8.270 nan 0.000 0.429 27 Y N 0.723 121.048 120.300 0.042 0.000 2.181 27 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 27 Y C 2.063 178.034 175.900 0.118 0.000 1.146 27 Y CA 1.561 59.729 58.100 0.113 0.000 1.164 27 Y CB 0.027 38.564 38.460 0.127 0.000 0.982 27 Y HN 0.044 nan 8.280 nan 0.000 0.515 28 M N -0.556 119.189 119.600 0.242 0.000 2.159 28 M HA -0.222 4.259 4.480 0.000 0.000 0.263 28 M C 2.396 178.714 176.300 0.030 0.000 1.063 28 M CA 1.871 57.262 55.300 0.151 0.000 1.110 28 M CB -0.318 32.361 32.600 0.131 0.000 1.374 28 M HN 0.193 nan 8.290 nan 0.000 0.411 29 R N 0.487 120.983 120.500 -0.007 0.000 2.062 29 R HA -0.176 4.164 4.340 0.000 0.000 0.229 29 R C 2.050 178.266 176.300 -0.139 0.000 1.128 29 R CA 1.754 57.823 56.100 -0.051 0.000 0.960 29 R CB -0.122 30.154 30.300 -0.039 0.000 0.855 29 R HN 0.161 nan 8.270 nan 0.000 0.432 30 E N -0.004 120.048 120.200 -0.246 0.000 2.097 30 E HA -0.203 4.147 4.350 0.000 0.000 0.196 30 E C 0.839 177.048 176.600 -0.652 0.000 1.000 30 E CA 1.623 57.735 56.400 -0.479 0.000 0.804 30 E CB 0.016 29.319 29.700 -0.661 0.000 0.740 30 E HN 0.512 nan 8.360 nan 0.000 0.454 31 H N -0.713 118.200 119.070 -0.261 0.000 2.542 31 H HA 0.138 4.694 4.556 -0.000 0.000 0.283 31 H C -0.155 175.109 175.328 -0.107 0.000 1.059 31 H CA 0.550 56.461 56.048 -0.227 0.000 1.162 31 H CB 0.030 29.553 29.762 -0.398 0.000 1.539 31 H HN 0.173 nan 8.280 nan 0.000 0.543 32 D N 1.300 121.688 120.400 -0.019 0.000 2.735 32 D HA -0.205 4.435 4.640 0.000 0.000 0.235 32 D C -0.500 175.826 176.300 0.042 0.000 1.175 32 D CA 0.397 54.401 54.000 0.008 0.000 0.683 32 D CB -1.298 39.502 40.800 0.000 0.000 1.008 32 D HN 0.561 nan 8.370 nan 0.000 0.416 33 I N -0.879 119.731 120.570 0.066 0.000 2.994 33 I HA 0.656 4.826 4.170 0.000 0.000 0.306 33 I C 1.012 177.184 176.117 0.091 0.000 1.195 33 I CA -0.397 60.955 61.300 0.087 0.000 1.001 33 I CB 1.854 39.930 38.000 0.127 0.000 1.244 33 I HN 0.065 nan 8.210 nan 0.000 0.437 34 G N 4.319 113.167 108.800 0.079 0.000 3.274 34 G HA2 0.624 4.584 3.960 0.000 0.000 0.250 34 G HA3 0.624 4.584 3.960 0.000 0.000 0.250 34 G C -0.262 174.681 174.900 0.072 0.000 1.024 34 G CA 0.485 45.628 45.100 0.072 0.000 0.840 34 G HN 0.780 nan 8.290 nan 0.000 0.522 35 A N 0.711 123.577 122.820 0.077 0.000 2.402 35 A HA 0.769 5.089 4.320 0.000 0.000 0.291 35 A C -1.207 176.412 177.584 0.059 0.000 1.051 35 A CA -0.393 51.684 52.037 0.067 0.000 0.716 35 A CB 1.049 20.091 19.000 0.070 0.000 1.223 35 A HN 0.164 nan 8.150 nan 0.000 0.425 36 L N 3.994 125.236 121.223 0.032 0.000 2.362 36 L HA 0.570 4.910 4.340 0.000 0.000 0.275 36 L C -2.379 174.459 176.870 -0.053 0.000 0.998 36 L CA -2.204 52.630 54.840 -0.009 0.000 0.820 36 L CB 2.849 44.880 42.059 -0.047 0.000 1.270 36 L HN 0.472 nan 8.230 nan 0.000 0.415 37 P HA 0.254 nan 4.420 nan 0.000 0.286 37 P C -1.088 176.133 177.300 -0.132 0.000 1.269 37 P CA -0.257 62.786 63.100 -0.095 0.000 0.787 37 P CB 1.476 33.127 31.700 -0.082 0.000 0.920 38 I N 3.665 124.155 120.570 -0.134 0.000 2.404 38 I HA 0.336 4.506 4.170 0.000 0.000 0.293 38 I C 0.418 176.411 176.117 -0.207 0.000 0.992 38 I CA -0.756 60.448 61.300 -0.159 0.000 1.149 38 I CB 1.010 38.940 38.000 -0.118 0.000 1.315 38 I HN 0.356 nan 8.210 nan 0.000 0.446 39 c N 3.698 122.127 118.600 -0.286 0.000 2.779 39 c HA 0.849 5.419 4.570 0.000 0.000 0.314 39 c C 0.882 174.621 174.090 -0.584 0.000 1.231 39 c CA -0.522 55.549 56.329 -0.430 0.000 1.652 39 c CB 1.728 44.067 42.510 -0.284 0.000 2.198 39 c HN 0.966 nan 8.230 nan 0.000 0.483 40 G N -0.307 107.994 108.800 -0.831 0.000 2.532 40 G HA2 0.557 4.517 3.960 0.000 0.000 0.291 40 G HA3 0.557 4.517 3.960 0.000 0.000 0.291 40 G C -0.320 174.416 174.900 -0.272 0.000 1.349 40 G CA 0.368 45.129 45.100 -0.566 0.000 1.038 40 G HN 1.102 nan 8.290 nan 0.000 0.518 41 D N -1.457 118.860 120.400 -0.138 0.000 2.449 41 D HA 0.333 4.973 4.640 0.000 0.000 0.236 41 D C 0.784 177.036 176.300 -0.078 0.000 1.149 41 D CA 0.799 54.750 54.000 -0.081 0.000 0.878 41 D CB 0.105 40.886 40.800 -0.031 0.000 1.198 41 D HN 0.808 nan 8.370 nan 0.000 0.446 42 D N 0.584 120.945 120.400 -0.064 0.000 2.835 42 D HA -0.158 4.482 4.640 0.000 0.000 0.230 42 D C 0.048 176.307 176.300 -0.068 0.000 1.130 42 D CA 1.368 55.336 54.000 -0.052 0.000 0.738 42 D CB -1.528 39.252 40.800 -0.033 0.000 1.090 42 D HN 0.597 nan 8.370 nan 0.000 0.433 43 D N -0.923 119.420 120.400 -0.096 0.000 2.751 43 D HA -0.232 4.408 4.640 0.000 0.000 0.233 43 D C -0.335 175.894 176.300 -0.117 0.000 1.149 43 D CA 0.769 54.703 54.000 -0.111 0.000 0.682 43 D CB -0.376 40.374 40.800 -0.083 0.000 1.068 43 D HN 0.464 nan 8.370 nan 0.000 0.429 44 R N 0.624 121.040 120.500 -0.140 0.000 2.210 44 R HA 0.287 4.627 4.340 0.000 0.000 0.338 44 R C 0.419 176.626 176.300 -0.155 0.000 1.062 44 R CA -0.912 55.125 56.100 -0.104 0.000 0.902 44 R CB 0.464 30.735 30.300 -0.049 0.000 1.050 44 R HN 0.166 nan 8.270 nan 0.000 0.461 45 L N 3.662 124.821 121.223 -0.106 0.000 2.513 45 L HA -0.016 4.324 4.340 0.000 0.000 0.272 45 L C 0.811 177.735 176.870 0.089 0.000 1.187 45 L CA 0.960 55.745 54.840 -0.092 0.000 0.895 45 L CB 0.054 42.028 42.059 -0.142 0.000 1.147 45 L HN 0.620 nan 8.230 nan 0.000 0.483 46 H N 3.589 122.587 119.070 -0.119 0.000 2.874 46 H HA 0.445 5.001 4.556 0.000 0.000 0.264 46 H C 0.724 175.988 175.328 -0.106 0.000 1.007 46 H CA -0.174 55.814 56.048 -0.100 0.000 1.207 46 H CB 0.874 30.573 29.762 -0.105 0.000 1.487 46 H HN 0.812 nan 8.280 nan 0.000 0.505 47 G N 0.495 109.280 108.800 -0.025 0.000 2.369 47 G HA2 0.088 4.048 3.960 0.000 0.000 0.293 47 G HA3 0.088 4.048 3.960 0.000 0.000 0.293 47 G C -1.654 173.143 174.900 -0.172 0.000 1.301 47 G CA -0.930 44.088 45.100 -0.137 0.000 0.913 47 G HN -0.113 nan 8.290 nan 0.000 0.540 48 M N 0.003 119.472 119.600 -0.218 0.000 2.436 48 M HA 0.714 5.194 4.480 0.000 0.000 0.331 48 M C -0.985 175.288 176.300 -0.045 0.000 1.135 48 M CA -0.867 54.353 55.300 -0.132 0.000 0.987 48 M CB 1.424 33.944 32.600 -0.132 0.000 1.687 48 M HN 0.660 nan 8.290 nan 0.000 0.445 49 L N 2.896 124.107 121.223 -0.021 0.000 2.376 49 L HA 0.632 4.973 4.340 0.000 0.000 0.275 49 L C -0.143 176.743 176.870 0.027 0.000 0.987 49 L CA 0.030 54.872 54.840 0.004 0.000 0.828 49 L CB 1.734 43.785 42.059 -0.012 0.000 1.249 49 L HN 0.886 nan 8.230 nan 0.000 0.409 50 T N -0.531 114.049 114.554 0.043 0.000 2.952 50 T HA 0.396 4.746 4.350 0.000 0.000 0.286 50 T C 0.685 175.413 174.700 0.048 0.000 1.024 50 T CA -0.008 62.123 62.100 0.052 0.000 1.029 50 T CB 1.276 70.180 68.868 0.060 0.000 1.094 50 T HN 0.645 nan 8.240 nan 0.000 0.515 51 D N 0.578 121.008 120.400 0.050 0.000 2.144 51 D HA -0.188 4.452 4.640 0.000 0.000 0.199 51 D C 1.907 178.230 176.300 0.039 0.000 0.984 51 D CA 1.000 55.027 54.000 0.046 0.000 0.834 51 D CB -0.344 40.483 40.800 0.045 0.000 0.955 51 D HN 0.638 nan 8.370 nan 0.000 0.465 52 R N 0.495 121.019 120.500 0.039 0.000 2.096 52 R HA -0.142 4.198 4.340 0.000 0.000 0.235 52 R C 1.291 177.612 176.300 0.034 0.000 1.127 52 R CA 1.534 57.654 56.100 0.034 0.000 0.968 52 R CB -0.091 30.230 30.300 0.035 0.000 0.861 52 R HN 0.061 nan 8.270 nan 0.000 0.440 53 D N 0.602 121.025 120.400 0.038 0.000 2.123 53 D HA -0.183 4.457 4.640 0.000 0.000 0.196 53 D C 1.899 178.217 176.300 0.031 0.000 0.992 53 D CA 1.384 55.405 54.000 0.036 0.000 0.833 53 D CB -0.184 40.639 40.800 0.038 0.000 0.954 53 D HN 0.333 nan 8.370 nan 0.000 0.455 54 I N 0.475 121.063 120.570 0.031 0.000 2.208 54 I HA -0.247 3.923 4.170 0.000 0.000 0.245 54 I C 2.378 178.510 176.117 0.025 0.000 1.097 54 I CA 0.685 62.002 61.300 0.028 0.000 1.363 54 I CB -0.104 37.914 38.000 0.031 0.000 1.051 54 I HN -0.087 nan 8.210 nan 0.000 0.413 55 V N 0.660 120.590 119.914 0.026 0.000 2.323 55 V HA -0.205 3.915 4.120 0.000 0.000 0.244 55 V C 2.250 178.356 176.094 0.021 0.000 1.041 55 V CA 1.394 63.707 62.300 0.022 0.000 1.025 55 V CB -0.291 31.545 31.823 0.022 0.000 0.656 55 V HN 0.259 nan 8.190 nan 0.000 0.451 56 I N -0.057 120.527 120.570 0.023 0.000 2.277 56 I HA -0.083 4.087 4.170 0.000 0.000 0.243 56 I C 2.225 178.355 176.117 0.022 0.000 1.094 56 I CA 1.582 62.895 61.300 0.022 0.000 1.393 56 I CB -1.003 37.011 38.000 0.024 0.000 1.078 56 I HN 0.323 nan 8.210 nan 0.000 0.417 57 K N 0.205 120.620 120.400 0.024 0.000 2.356 57 K HA 0.115 4.435 4.320 0.000 0.000 0.195 57 K C 1.847 178.459 176.600 0.021 0.000 1.037 57 K CA 0.622 56.923 56.287 0.023 0.000 1.014 57 K CB 0.317 32.832 32.500 0.026 0.000 0.815 57 K HN 0.340 nan 8.250 nan 0.000 0.507 58 G N 1.079 109.892 108.800 0.021 0.000 2.680 58 G HA2 -0.032 3.928 3.960 0.000 0.000 0.224 58 G HA3 -0.032 3.928 3.960 0.000 0.000 0.224 58 G C 1.292 176.203 174.900 0.018 0.000 1.454 58 G CA -0.261 44.851 45.100 0.019 0.000 0.900 58 G HN -0.041 nan 8.290 nan 0.000 0.570 59 L N 1.111 122.345 121.223 0.018 0.000 2.012 59 L HA -0.113 4.227 4.340 0.000 0.000 0.210 59 L C 3.339 180.217 176.870 0.014 0.000 1.073 59 L CA 1.437 56.286 54.840 0.016 0.000 0.748 59 L CB -0.575 41.493 42.059 0.016 0.000 0.891 59 L HN 0.331 nan 8.230 nan 0.000 0.431 60 A N -0.176 122.653 122.820 0.015 0.000 2.067 60 A HA 0.002 4.322 4.320 0.000 0.000 0.219 60 A C 2.221 179.812 177.584 0.013 0.000 1.158 60 A CA 1.458 53.504 52.037 0.014 0.000 0.661 60 A CB -0.461 18.548 19.000 0.014 0.000 0.801 60 A HN 0.418 nan 8.150 nan 0.000 0.452 61 A N -1.843 120.986 122.820 0.014 0.000 2.307 61 A HA 0.447 4.767 4.320 0.000 0.000 0.218 61 A C 1.656 179.247 177.584 0.012 0.000 1.228 61 A CA 0.995 53.040 52.037 0.013 0.000 0.857 61 A CB -0.844 18.164 19.000 0.015 0.000 0.897 61 A HN 1.773 nan 8.150 nan 0.000 0.495 62 G N -0.810 107.997 108.800 0.012 0.000 2.148 62 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 62 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 62 G C 0.126 175.033 174.900 0.012 0.000 0.981 62 G CA 0.382 45.488 45.100 0.011 0.000 0.670 62 G HN 0.452 nan 8.290 nan 0.000 0.528 63 L N 0.582 121.813 121.223 0.013 0.000 2.417 63 L HA 0.383 4.723 4.340 0.000 0.000 0.268 63 L C 0.453 177.331 176.870 0.014 0.000 1.158 63 L CA -0.676 54.173 54.840 0.014 0.000 0.819 63 L CB 0.702 42.770 42.059 0.016 0.000 1.112 63 L HN 0.117 nan 8.230 nan 0.000 0.458 64 D N 4.346 124.755 120.400 0.014 0.000 2.336 64 D HA 0.108 4.749 4.640 0.000 0.000 0.249 64 D C -1.434 174.876 176.300 0.017 0.000 1.213 64 D CA -2.111 51.897 54.000 0.014 0.000 0.870 64 D CB 1.382 42.190 40.800 0.013 0.000 1.076 64 D HN 0.224 nan 8.370 nan 0.000 0.483 65 P HA -0.118 nan 4.420 nan 0.000 0.225 65 P C 0.427 177.739 177.300 0.021 0.000 1.148 65 P CA 0.651 63.763 63.100 0.020 0.000 0.779 65 P CB 0.488 32.200 31.700 0.020 0.000 0.780 66 N N -0.686 118.025 118.700 0.018 0.000 2.398 66 N HA -0.002 4.738 4.740 0.000 0.000 0.188 66 N C 1.470 176.991 175.510 0.018 0.000 1.122 66 N CA 1.238 54.299 53.050 0.018 0.000 0.866 66 N CB 0.074 38.570 38.487 0.015 0.000 0.970 66 N HN 0.376 nan 8.380 nan 0.000 0.462 67 T N -3.560 111.005 114.554 0.018 0.000 3.115 67 T HA 0.371 4.721 4.350 0.000 0.000 0.256 67 T C 0.876 175.591 174.700 0.024 0.000 0.970 67 T CA -0.114 61.997 62.100 0.019 0.000 1.010 67 T CB 0.055 68.931 68.868 0.014 0.000 1.151 67 T HN 0.040 nan 8.240 nan 0.000 0.479 68 A N 2.788 125.623 122.820 0.024 0.000 2.483 68 A HA 0.549 4.869 4.320 0.000 0.000 0.238 68 A C 0.797 178.400 177.584 0.031 0.000 1.070 68 A CA 0.225 52.278 52.037 0.027 0.000 0.770 68 A CB -0.190 18.823 19.000 0.022 0.000 1.008 68 A HN 0.776 nan 8.150 nan 0.000 0.497 69 T N -1.488 113.088 114.554 0.037 0.000 2.950 69 T HA 0.618 4.968 4.350 0.000 0.000 0.288 69 T C 1.122 175.833 174.700 0.018 0.000 1.035 69 T CA -0.099 62.023 62.100 0.038 0.000 1.028 69 T CB 1.530 70.439 68.868 0.069 0.000 1.109 69 T HN 1.243 nan 8.240 nan 0.000 0.514 70 A N 1.052 123.873 122.820 0.001 0.000 1.933 70 A HA 0.172 4.492 4.320 0.000 0.000 0.218 70 A C 2.368 179.939 177.584 -0.022 0.000 1.175 70 A CA 1.864 53.890 52.037 -0.019 0.000 0.628 70 A CB -1.646 17.325 19.000 -0.049 0.000 0.814 70 A HN 1.126 nan 8.150 nan 0.000 0.444 71 G N -0.498 108.285 108.800 -0.027 0.000 2.422 71 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 71 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 71 G C 1.386 176.292 174.900 0.010 0.000 1.146 71 G CA 0.961 46.054 45.100 -0.011 0.000 0.769 71 G HN 0.652 nan 8.290 nan 0.000 0.547 72 E N -0.439 119.771 120.200 0.016 0.000 2.153 72 E HA -0.077 4.273 4.350 0.000 0.000 0.194 72 E C 2.326 178.934 176.600 0.012 0.000 0.988 72 E CA 0.592 57.002 56.400 0.017 0.000 0.811 72 E CB -0.052 29.663 29.700 0.026 0.000 0.746 72 E HN 0.317 nan 8.360 nan 0.000 0.466 73 L N -0.163 121.067 121.223 0.011 0.000 2.202 73 L HA 0.072 4.412 4.340 0.000 0.000 0.205 73 L C 2.186 179.061 176.870 0.009 0.000 1.083 73 L CA 1.124 55.972 54.840 0.013 0.000 0.790 73 L CB -0.488 41.580 42.059 0.015 0.000 0.942 73 L HN 0.022 nan 8.230 nan 0.000 0.452 74 A N 0.149 122.968 122.820 -0.002 0.000 2.019 74 A HA -0.178 4.142 4.320 0.000 0.000 0.219 74 A C 2.622 180.196 177.584 -0.017 0.000 1.164 74 A CA 1.737 53.765 52.037 -0.016 0.000 0.644 74 A CB -0.766 18.216 19.000 -0.030 0.000 0.805 74 A HN 0.347 nan 8.150 nan 0.000 0.449 75 R N -0.847 119.649 120.500 -0.007 0.000 2.193 75 R HA -0.042 4.298 4.340 0.000 0.000 0.229 75 R C 1.732 178.030 176.300 -0.004 0.000 1.110 75 R CA 2.218 58.308 56.100 -0.017 0.000 0.988 75 R CB -2.142 28.141 30.300 -0.029 0.000 0.871 75 R HN 0.842 nan 8.270 nan 0.000 0.458 76 D N -0.779 119.628 120.400 0.012 0.000 2.355 76 D HA 0.188 4.828 4.640 0.000 0.000 0.218 76 D C 0.743 177.081 176.300 0.064 0.000 1.004 76 D CA 0.767 54.788 54.000 0.035 0.000 0.880 76 D CB 0.219 41.041 40.800 0.037 0.000 0.911 76 D HN 0.474 nan 8.370 nan 0.000 0.528 77 S N -0.298 115.425 115.700 0.038 0.000 2.128 77 S HA 0.406 4.876 4.470 0.000 0.000 0.157 77 S C -0.891 173.612 174.600 -0.162 0.000 1.650 77 S CA -0.383 57.861 58.200 0.072 0.000 1.269 77 S CB 0.362 63.632 63.200 0.115 0.000 1.227 77 S HN 0.475 nan 8.310 nan 0.000 0.405 78 I N 3.608 124.122 120.570 -0.094 0.000 2.339 78 I HA 0.676 4.846 4.170 0.000 0.000 0.290 78 I C -1.181 174.821 176.117 -0.192 0.000 0.994 78 I CA -0.702 60.486 61.300 -0.186 0.000 1.191 78 I CB 0.160 38.150 38.000 -0.018 0.000 1.343 78 I HN 0.454 nan 8.210 nan 0.000 0.458 79 Y N 5.931 126.128 120.300 -0.172 0.000 2.620 79 Y HA 0.719 5.269 4.550 0.000 0.000 0.331 79 Y C -1.643 174.161 175.900 -0.160 0.000 1.173 79 Y CA -1.649 56.183 58.100 -0.446 0.000 1.076 79 Y CB 0.365 38.218 38.460 -1.013 0.000 1.336 79 Y HN 0.642 nan 8.280 nan 0.000 0.459 80 Y N -0.484 119.876 120.300 0.100 0.000 2.891 80 Y HA 0.746 5.296 4.550 0.000 0.000 0.361 80 Y C -1.835 174.109 175.900 0.073 0.000 1.255 80 Y CA -1.502 56.640 58.100 0.069 0.000 1.103 80 Y CB 0.291 38.746 38.460 -0.009 0.000 1.454 80 Y HN 0.990 nan 8.280 nan 0.000 0.449 81 V N -1.425 118.681 119.914 0.320 0.000 3.007 81 V HA 0.688 4.809 4.120 0.000 0.000 0.311 81 V C -0.946 175.283 176.094 0.225 0.000 1.120 81 V CA -0.717 61.708 62.300 0.208 0.000 0.980 81 V CB 1.812 33.699 31.823 0.107 0.000 1.033 81 V HN 0.973 nan 8.190 nan 0.000 0.429 82 D N 1.732 122.227 120.400 0.158 0.000 2.344 82 D HA 0.589 5.229 4.640 0.000 0.000 0.244 82 D C 1.263 177.589 176.300 0.043 0.000 1.134 82 D CA 0.441 54.495 54.000 0.089 0.000 0.930 82 D CB 1.984 42.822 40.800 0.063 0.000 1.175 82 D HN 0.950 nan 8.370 nan 0.000 0.437 83 A N 2.710 125.536 122.820 0.010 0.000 2.131 83 A HA -0.166 4.154 4.320 0.000 0.000 0.220 83 A C 1.449 179.030 177.584 -0.006 0.000 1.158 83 A CA 1.087 53.121 52.037 -0.005 0.000 0.665 83 A CB -0.363 18.624 19.000 -0.021 0.000 0.795 83 A HN 0.627 nan 8.150 nan 0.000 0.460 84 N N -0.009 118.691 118.700 -0.000 0.000 2.270 84 N HA 0.231 4.971 4.740 0.000 0.000 0.198 84 N C 0.451 175.964 175.510 0.005 0.000 1.117 84 N CA 0.667 53.716 53.050 -0.002 0.000 0.845 84 N CB -0.012 38.473 38.487 -0.003 0.000 0.980 84 N HN 0.446 nan 8.380 nan 0.000 0.486 85 A N 1.150 123.979 122.820 0.014 0.000 2.483 85 A HA 0.317 4.637 4.320 0.000 0.000 0.238 85 A C 0.952 178.541 177.584 0.008 0.000 1.070 85 A CA -0.273 51.775 52.037 0.018 0.000 0.770 85 A CB 0.231 19.250 19.000 0.032 0.000 1.008 85 A HN 0.295 nan 8.150 nan 0.000 0.497 86 S N 1.489 117.194 115.700 0.008 0.000 2.681 86 S HA 0.436 4.906 4.470 0.000 0.000 0.270 86 S C 1.109 175.713 174.600 0.007 0.000 1.209 86 S CA -0.309 57.894 58.200 0.005 0.000 0.988 86 S CB 0.409 63.613 63.200 0.006 0.000 1.006 86 S HN 0.513 nan 8.310 nan 0.000 0.558 87 I N 0.906 121.480 120.570 0.007 0.000 2.208 87 I HA -0.233 3.937 4.170 0.000 0.000 0.245 87 I C 2.717 178.841 176.117 0.012 0.000 1.097 87 I CA 1.470 62.777 61.300 0.011 0.000 1.363 87 I CB -0.496 37.515 38.000 0.018 0.000 1.051 87 I HN 0.669 nan 8.210 nan 0.000 0.413 88 Q N 0.636 120.441 119.800 0.009 0.000 2.084 88 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 88 Q C 2.052 178.055 176.000 0.006 0.000 0.978 88 Q CA 1.512 57.318 55.803 0.006 0.000 0.844 88 Q CB -0.174 28.567 28.738 0.005 0.000 0.898 88 Q HN 0.492 nan 8.270 nan 0.000 0.426 89 E N -0.151 120.054 120.200 0.008 0.000 2.077 89 E HA -0.161 4.189 4.350 0.000 0.000 0.193 89 E C 1.932 178.541 176.600 0.015 0.000 0.989 89 E CA 1.121 57.527 56.400 0.010 0.000 0.800 89 E CB -0.132 29.576 29.700 0.014 0.000 0.746 89 E HN 0.407 nan 8.360 nan 0.000 0.452 90 M N 0.382 119.993 119.600 0.018 0.000 2.175 90 M HA -0.135 4.345 4.480 0.000 0.000 0.264 90 M C 2.261 178.571 176.300 0.018 0.000 1.063 90 M CA 1.212 56.526 55.300 0.025 0.000 1.119 90 M CB -0.149 32.466 32.600 0.024 0.000 1.377 90 M HN 0.133 nan 8.290 nan 0.000 0.415 91 L N -0.074 121.155 121.223 0.010 0.000 2.109 91 L HA -0.194 4.146 4.340 0.000 0.000 0.207 91 L C 2.109 178.976 176.870 -0.006 0.000 1.086 91 L CA 0.724 55.566 54.840 0.003 0.000 0.760 91 L CB -0.775 41.286 42.059 0.003 0.000 0.910 91 L HN 0.349 nan 8.230 nan 0.000 0.437 92 N N -0.134 118.563 118.700 -0.005 0.000 2.120 92 N HA -0.139 4.601 4.740 0.000 0.000 0.188 92 N C 1.881 177.380 175.510 -0.018 0.000 1.024 92 N CA 1.218 54.258 53.050 -0.016 0.000 0.852 92 N CB -0.422 38.057 38.487 -0.013 0.000 1.003 92 N HN 0.114 nan 8.380 nan 0.000 0.424 93 V N 1.693 121.612 119.914 0.008 0.000 2.358 93 V HA -0.164 3.956 4.120 0.000 0.000 0.246 93 V C 2.338 178.451 176.094 0.032 0.000 1.047 93 V CA 1.296 63.628 62.300 0.053 0.000 1.035 93 V CB -0.456 31.406 31.823 0.066 0.000 0.658 93 V HN 0.251 nan 8.190 nan 0.000 0.452 94 M N -0.274 119.320 119.600 -0.010 0.000 2.117 94 M HA -0.213 4.268 4.480 0.000 0.000 0.262 94 M C 2.306 178.569 176.300 -0.061 0.000 1.065 94 M CA 2.161 57.434 55.300 -0.046 0.000 1.114 94 M CB -0.542 32.045 32.600 -0.022 0.000 1.361 94 M HN 0.432 nan 8.290 nan 0.000 0.408 95 E N 0.956 121.125 120.200 -0.052 0.000 2.051 95 E HA -0.233 4.117 4.350 0.000 0.000 0.192 95 E C 2.078 178.615 176.600 -0.106 0.000 0.991 95 E CA 1.945 58.306 56.400 -0.064 0.000 0.799 95 E CB 0.056 29.726 29.700 -0.050 0.000 0.748 95 E HN 0.539 nan 8.360 nan 0.000 0.449 96 E N 0.753 120.866 120.200 -0.146 0.000 2.110 96 E HA -0.202 4.149 4.350 0.000 0.000 0.193 96 E C 1.691 178.040 176.600 -0.418 0.000 0.988 96 E CA 1.730 57.964 56.400 -0.277 0.000 0.804 96 E CB -0.837 28.656 29.700 -0.345 0.000 0.745 96 E HN 0.487 nan 8.360 nan 0.000 0.458 97 H N -1.412 117.538 119.070 -0.201 0.000 2.551 97 H HA 0.355 4.912 4.556 0.000 0.000 0.271 97 H C 1.531 176.717 175.328 -0.236 0.000 0.984 97 H CA 0.962 56.842 56.048 -0.280 0.000 1.164 97 H CB 0.599 29.989 29.762 -0.620 0.000 1.437 97 H HN 0.644 nan 8.280 nan 0.000 0.550 98 Q N 0.119 119.860 119.800 -0.099 0.000 2.463 98 Q HA -0.097 4.244 4.340 0.000 0.000 0.299 98 Q C 0.056 176.017 176.000 -0.064 0.000 1.353 98 Q CA 0.898 56.660 55.803 -0.068 0.000 0.828 98 Q CB -3.077 25.633 28.738 -0.047 0.000 1.157 98 Q HN 0.461 nan 8.270 nan 0.000 0.436 99 V N -4.456 115.404 119.914 -0.089 0.000 3.160 99 V HA 0.875 4.995 4.120 0.000 0.000 0.310 99 V C 0.506 176.579 176.094 -0.033 0.000 1.181 99 V CA -0.638 61.623 62.300 -0.065 0.000 1.047 99 V CB 2.310 34.059 31.823 -0.122 0.000 1.068 99 V HN 0.447 nan 8.190 nan 0.000 0.441 100 R N 0.165 120.666 120.500 0.002 0.000 2.543 100 R HA 0.437 4.777 4.340 0.000 0.000 0.323 100 R C 0.363 176.684 176.300 0.034 0.000 1.002 100 R CA -0.283 55.826 56.100 0.014 0.000 1.106 100 R CB 0.742 31.053 30.300 0.018 0.000 1.280 100 R HN 0.752 nan 8.270 nan 0.000 0.549 101 R N 0.745 121.277 120.500 0.052 0.000 2.604 101 R HA 0.473 4.813 4.340 0.000 0.000 0.281 101 R C -1.771 174.613 176.300 0.140 0.000 1.020 101 R CA -0.487 55.663 56.100 0.083 0.000 0.899 101 R CB 2.108 32.460 30.300 0.087 0.000 1.205 101 R HN -0.110 nan 8.270 nan 0.000 0.450 102 V N 5.119 125.117 119.914 0.139 0.000 2.808 102 V HA 0.488 4.608 4.120 0.000 0.000 0.308 102 V C -2.343 173.838 176.094 0.144 0.000 1.099 102 V CA -1.694 60.730 62.300 0.206 0.000 0.920 102 V CB 2.276 34.203 31.823 0.173 0.000 1.014 102 V HN 0.784 nan 8.190 nan 0.000 0.425 103 P HA 0.308 nan 4.420 nan 0.000 0.275 103 P C -0.999 176.361 177.300 0.100 0.000 1.228 103 P CA -0.120 63.023 63.100 0.073 0.000 0.786 103 P CB 1.552 33.261 31.700 0.015 0.000 0.927 104 V N 3.961 123.903 119.914 0.048 0.000 2.417 104 V HA 0.334 4.454 4.120 0.000 0.000 0.291 104 V C 0.460 176.547 176.094 -0.011 0.000 1.024 104 V CA -0.467 61.858 62.300 0.042 0.000 0.861 104 V CB 1.205 33.040 31.823 0.020 0.000 0.985 104 V HN 0.378 nan 8.190 nan 0.000 0.436 105 I N 3.141 123.694 120.570 -0.027 0.000 2.693 105 I HA 0.694 4.864 4.170 0.000 0.000 0.303 105 I C 0.062 176.127 176.117 -0.087 0.000 1.025 105 I CA -0.019 61.214 61.300 -0.111 0.000 1.086 105 I CB 2.227 40.056 38.000 -0.285 0.000 1.268 105 I HN 0.617 nan 8.210 nan 0.000 0.440 106 S N 3.263 118.898 115.700 -0.109 0.000 2.689 106 S HA 0.404 4.874 4.470 0.000 0.000 0.274 106 S C -0.872 173.640 174.600 -0.147 0.000 1.176 106 S CA -0.463 57.673 58.200 -0.107 0.000 1.014 106 S CB 0.300 63.457 63.200 -0.071 0.000 1.071 106 S HN 0.682 nan 8.310 nan 0.000 0.478 107 E N 4.266 124.326 120.200 -0.234 0.000 2.320 107 E HA -0.223 4.127 4.350 0.000 0.000 0.234 107 E C -0.358 176.055 176.600 -0.312 0.000 1.183 107 E CA 0.813 57.008 56.400 -0.342 0.000 0.713 107 E CB -1.517 28.085 29.700 -0.162 0.000 1.226 107 E HN 0.863 nan 8.360 nan 0.000 0.382 108 H N -3.644 115.370 119.070 -0.093 0.000 3.641 108 H HA -0.166 4.390 4.556 0.000 0.000 0.193 108 H C 0.328 175.578 175.328 -0.130 0.000 1.013 108 H CA 1.888 57.864 56.048 -0.121 0.000 1.212 108 H CB -1.167 28.549 29.762 -0.076 0.000 1.089 108 H HN 0.414 nan 8.280 nan 0.000 0.339 109 R N 0.318 120.789 120.500 -0.048 0.000 2.637 109 R HA 0.475 4.815 4.340 0.000 0.000 0.291 109 R C 0.066 176.310 176.300 -0.093 0.000 0.963 109 R CA -1.208 54.854 56.100 -0.063 0.000 0.901 109 R CB 2.148 32.420 30.300 -0.046 0.000 1.160 109 R HN -0.034 nan 8.270 nan 0.000 0.457 110 L N 3.548 124.713 121.223 -0.097 0.000 2.455 110 L HA 0.029 4.369 4.340 0.000 0.000 0.272 110 L C 0.619 177.449 176.870 -0.066 0.000 1.174 110 L CA 0.478 55.263 54.840 -0.090 0.000 0.869 110 L CB 1.192 43.196 42.059 -0.092 0.000 1.130 110 L HN 0.684 nan 8.230 nan 0.000 0.474 111 V N 1.709 121.591 119.914 -0.053 0.000 3.502 111 V HA 0.808 4.928 4.120 0.000 0.000 0.288 111 V C 0.527 176.604 176.094 -0.029 0.000 1.461 111 V CA 0.458 62.734 62.300 -0.040 0.000 1.029 111 V CB -0.373 31.426 31.823 -0.039 0.000 0.843 111 V HN 1.031 nan 8.190 nan 0.000 0.438 112 G N 0.053 108.838 108.800 -0.024 0.000 2.322 112 G HA2 0.530 4.490 3.960 0.000 0.000 0.295 112 G HA3 0.530 4.490 3.960 0.000 0.000 0.295 112 G C -2.198 172.702 174.900 -0.000 0.000 1.369 112 G CA -0.523 44.570 45.100 -0.012 0.000 0.821 112 G HN 0.084 nan 8.290 nan 0.000 0.536 113 I N 0.458 121.034 120.570 0.010 0.000 2.533 113 I HA 0.544 4.714 4.170 0.000 0.000 0.290 113 I C -0.487 175.648 176.117 0.030 0.000 1.056 113 I CA -0.844 60.471 61.300 0.026 0.000 1.057 113 I CB 1.617 39.634 38.000 0.028 0.000 1.240 113 I HN 0.298 nan 8.210 nan 0.000 0.423 114 V N 4.693 124.632 119.914 0.041 0.000 2.555 114 V HA 0.598 4.718 4.120 0.000 0.000 0.302 114 V C 0.271 176.395 176.094 0.049 0.000 1.038 114 V CA -0.464 61.858 62.300 0.037 0.000 0.887 114 V CB 2.207 34.047 31.823 0.029 0.000 0.991 114 V HN 0.924 nan 8.190 nan 0.000 0.434 115 T N -0.040 114.542 114.554 0.047 0.000 2.942 115 T HA 0.459 4.809 4.350 0.000 0.000 0.289 115 T C 0.708 175.434 174.700 0.044 0.000 1.044 115 T CA -0.665 61.463 62.100 0.047 0.000 1.023 115 T CB 1.980 70.876 68.868 0.046 0.000 1.123 115 T HN 0.602 nan 8.240 nan 0.000 0.512 116 E N 0.458 120.680 120.200 0.037 0.000 2.153 116 E HA -0.125 4.225 4.350 0.000 0.000 0.194 116 E C 2.317 178.940 176.600 0.038 0.000 0.988 116 E CA 1.151 57.571 56.400 0.033 0.000 0.811 116 E CB -0.319 29.396 29.700 0.024 0.000 0.746 116 E HN 0.789 nan 8.360 nan 0.000 0.466 117 A N 1.790 124.634 122.820 0.038 0.000 1.933 117 A HA -0.209 4.111 4.320 0.000 0.000 0.218 117 A C 1.707 179.324 177.584 0.056 0.000 1.175 117 A CA 1.546 53.606 52.037 0.039 0.000 0.628 117 A CB -0.215 18.805 19.000 0.033 0.000 0.814 117 A HN 0.103 nan 8.150 nan 0.000 0.444 118 D N 0.196 120.639 120.400 0.071 0.000 2.097 118 D HA -0.108 4.532 4.640 0.000 0.000 0.197 118 D C 1.912 178.310 176.300 0.164 0.000 0.984 118 D CA 1.215 55.287 54.000 0.119 0.000 0.826 118 D CB -0.369 40.490 40.800 0.097 0.000 0.973 118 D HN 0.520 nan 8.370 nan 0.000 0.460 119 I N 1.540 122.172 120.570 0.103 0.000 2.208 119 I HA -0.269 3.901 4.170 0.000 0.000 0.245 119 I C 2.567 178.744 176.117 0.099 0.000 1.097 119 I CA 1.007 62.367 61.300 0.099 0.000 1.363 119 I CB -0.286 37.747 38.000 0.055 0.000 1.051 119 I HN -0.085 nan 8.210 nan 0.000 0.413 120 A N 0.895 123.754 122.820 0.066 0.000 1.940 120 A HA -0.213 4.107 4.320 0.000 0.000 0.219 120 A C 2.363 179.963 177.584 0.025 0.000 1.176 120 A CA 1.553 53.614 52.037 0.040 0.000 0.631 120 A CB -0.573 18.443 19.000 0.026 0.000 0.814 120 A HN 0.366 nan 8.150 nan 0.000 0.446 121 R N -1.502 119.012 120.500 0.023 0.000 2.235 121 R HA -0.006 4.334 4.340 0.000 0.000 0.213 121 R C 0.829 177.020 176.300 -0.183 0.000 1.059 121 R CA 0.911 56.968 56.100 -0.071 0.000 0.997 121 R CB -0.156 30.088 30.300 -0.093 0.000 0.884 121 R HN 0.634 nan 8.270 nan 0.000 0.462 122 H N -0.244 118.831 119.070 0.008 0.000 2.520 122 H HA 0.215 4.771 4.556 -0.000 0.000 0.284 122 H C 0.561 175.893 175.328 0.006 0.000 1.037 122 H CA -0.036 56.016 56.048 0.007 0.000 1.168 122 H CB 0.434 30.201 29.762 0.008 0.000 1.497 122 H HN 0.032 nan 8.280 nan 0.000 0.547 123 L N 0.000 121.264 121.223 0.068 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.868 54.840 0.046 0.000 0.813 123 L CB 0.000 42.078 42.059 0.031 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502