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 1mfd_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGTVT SGNHANWVQE KPDHLFTGLI DATA SEQUENCE GDTNNRAPGV PARFSGSLIG DKAALTITGA QPEDEAIYFc ALWCNNHWIF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS RA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.959 176.000 -0.069 0.000 1.003 1 Q CA 0.000 55.736 55.803 -0.111 0.000 1.022 1 Q CB 0.000 nan 28.738 nan 0.000 1.108 2 A N -0.113 122.665 122.820 -0.071 0.000 2.448 2 A HA 0.578 4.896 4.320 -0.004 0.000 0.239 2 A C 0.170 177.749 177.584 -0.009 0.000 1.080 2 A CA 0.594 52.607 52.037 -0.040 0.000 0.779 2 A CB 0.099 19.072 19.000 -0.045 0.000 1.026 2 A HN 1.503 nan 8.150 nan 0.000 0.499 3 V N 2.285 122.202 119.914 0.005 0.000 2.409 3 V HA 0.390 4.508 4.120 -0.004 0.000 0.291 3 V C -0.283 175.831 176.094 0.032 0.000 1.020 3 V CA -0.509 61.808 62.300 0.028 0.000 0.848 3 V CB 1.401 33.239 31.823 0.025 0.000 0.990 3 V HN 0.619 nan 8.190 nan 0.000 0.430 4 V N 4.029 123.975 119.914 0.053 0.000 2.398 4 V HA 0.509 4.627 4.120 -0.004 0.000 0.286 4 V C 0.273 176.406 176.094 0.066 0.000 1.026 4 V CA -0.115 62.215 62.300 0.050 0.000 0.868 4 V CB 2.028 33.883 31.823 0.053 0.000 0.982 4 V HN 0.947 nan 8.190 nan 0.000 0.443 5 T N 5.662 120.249 114.554 0.055 0.000 2.807 5 T HA 0.537 4.884 4.350 -0.004 0.000 0.279 5 T C -0.581 174.162 174.700 0.071 0.000 0.993 5 T CA -0.469 61.669 62.100 0.063 0.000 0.970 5 T CB 1.355 70.254 68.868 0.052 0.000 0.950 5 T HN 0.695 nan 8.240 nan 0.000 0.441 6 Q N 1.632 121.480 119.800 0.081 0.000 2.399 6 Q HA 0.434 4.771 4.340 -0.004 0.000 0.276 6 Q C -0.769 175.281 176.000 0.084 0.000 1.098 6 Q CA -1.122 54.742 55.803 0.102 0.000 0.827 6 Q CB 2.068 30.872 28.738 0.109 0.000 1.386 6 Q HN 0.523 nan 8.270 nan 0.000 0.443 7 E N 0.252 120.506 120.200 0.089 0.000 2.415 7 E HA -0.046 4.301 4.350 -0.004 0.000 0.262 7 E C 0.523 177.153 176.600 0.050 0.000 1.038 7 E CA 0.349 56.785 56.400 0.060 0.000 0.921 7 E CB 0.593 30.325 29.700 0.052 0.000 0.950 7 E HN 0.654 nan 8.360 nan 0.000 0.438 8 S N 0.870 116.590 115.700 0.033 0.000 2.425 8 S HA 0.294 4.762 4.470 -0.004 0.000 0.225 8 S C 0.645 175.254 174.600 0.016 0.000 1.024 8 S CA 0.142 58.356 58.200 0.024 0.000 0.951 8 S CB 0.348 63.561 63.200 0.020 0.000 0.796 8 S HN 0.550 nan 8.310 nan 0.000 0.498 9 A N 0.486 123.313 122.820 0.011 0.000 2.547 9 A HA 0.750 5.067 4.320 -0.004 0.000 0.297 9 A C -1.401 176.181 177.584 -0.003 0.000 1.056 9 A CA -0.780 51.258 52.037 0.002 0.000 0.688 9 A CB 1.063 20.052 19.000 -0.019 0.000 1.282 9 A HN 0.318 nan 8.150 nan 0.000 0.400 10 L N 1.029 122.251 121.223 -0.002 0.000 2.409 10 L HA 0.736 5.074 4.340 -0.004 0.000 0.262 10 L C -0.564 176.294 176.870 -0.020 0.000 0.992 10 L CA -0.640 54.191 54.840 -0.014 0.000 0.817 10 L CB 2.898 44.948 42.059 -0.015 0.000 1.350 10 L HN 0.761 nan 8.230 nan 0.000 0.411 11 T N 0.070 114.605 114.554 -0.031 0.000 2.861 11 T HA 0.608 4.955 4.350 -0.004 0.000 0.287 11 T C -0.454 174.230 174.700 -0.027 0.000 1.003 11 T CA -0.430 61.650 62.100 -0.034 0.000 0.977 11 T CB 2.380 71.213 68.868 -0.057 0.000 0.996 11 T HN 0.646 nan 8.240 nan 0.000 0.448 12 T N 0.728 115.274 114.554 -0.014 0.000 2.696 12 T HA 0.693 5.041 4.350 -0.004 0.000 0.291 12 T C -1.095 173.608 174.700 0.004 0.000 1.095 12 T CA -0.488 61.603 62.100 -0.016 0.000 1.026 12 T CB 1.479 70.328 68.868 -0.033 0.000 1.390 12 T HN 0.504 nan 8.240 nan 0.000 0.513 13 S N 1.931 117.632 115.700 0.001 0.000 2.607 13 S HA 0.674 5.142 4.470 -0.004 0.000 0.303 13 S C -2.760 171.843 174.600 0.005 0.000 1.086 13 S CA -1.115 57.094 58.200 0.015 0.000 0.995 13 S CB 1.533 64.739 63.200 0.009 0.000 1.084 13 S HN 0.568 nan 8.310 nan 0.000 0.507 14 P HA 0.188 nan 4.420 nan 0.000 0.262 14 P C 0.907 178.198 177.300 -0.015 0.000 1.182 14 P CA 1.126 64.225 63.100 -0.000 0.000 0.761 14 P CB 0.109 31.814 31.700 0.009 0.000 0.795 15 G N 1.136 109.917 108.800 -0.031 0.000 2.199 15 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.254 15 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.254 15 G C 0.267 175.140 174.900 -0.045 0.000 0.982 15 G CA -0.211 44.867 45.100 -0.037 0.000 0.632 15 G HN 0.498 nan 8.290 nan 0.000 0.529 16 E N 0.522 120.694 120.200 -0.046 0.000 2.312 16 E HA 0.595 4.942 4.350 -0.004 0.000 0.259 16 E C 0.028 176.584 176.600 -0.075 0.000 1.122 16 E CA -0.025 56.344 56.400 -0.051 0.000 0.922 16 E CB 0.746 30.422 29.700 -0.041 0.000 1.109 16 E HN 0.138 nan 8.360 nan 0.000 0.442 17 T N 0.493 115.001 114.554 -0.076 0.000 2.794 17 T HA 0.443 4.791 4.350 -0.004 0.000 0.280 17 T C -0.683 173.959 174.700 -0.096 0.000 0.987 17 T CA -0.506 61.536 62.100 -0.097 0.000 0.993 17 T CB 1.200 70.019 68.868 -0.083 0.000 0.939 17 T HN 0.156 nan 8.240 nan 0.000 0.449 18 V N 3.410 123.248 119.914 -0.126 0.000 2.709 18 V HA 0.705 4.823 4.120 -0.004 0.000 0.308 18 V C -0.812 175.191 176.094 -0.152 0.000 1.062 18 V CA -0.325 61.902 62.300 -0.122 0.000 0.901 18 V CB 2.460 34.210 31.823 -0.123 0.000 1.003 18 V HN 0.969 nan 8.190 nan 0.000 0.425 19 T N 7.501 121.982 114.554 -0.122 0.000 2.807 19 T HA 0.672 5.020 4.350 -0.004 0.000 0.279 19 T C -0.934 173.701 174.700 -0.108 0.000 0.993 19 T CA -0.281 61.740 62.100 -0.131 0.000 0.970 19 T CB 1.267 70.085 68.868 -0.084 0.000 0.950 19 T HN 0.398 nan 8.240 nan 0.000 0.441 20 L N 3.542 124.671 121.223 -0.157 0.000 2.325 20 L HA 0.679 5.017 4.340 -0.004 0.000 0.278 20 L C 0.845 177.771 176.870 0.093 0.000 1.023 20 L CA -0.330 54.475 54.840 -0.058 0.000 0.811 20 L CB 1.781 43.750 42.059 -0.151 0.000 1.249 20 L HN 0.832 nan 8.230 nan 0.000 0.431 21 T N -1.511 113.185 114.554 0.237 0.000 2.942 21 T HA 0.646 4.994 4.350 -0.004 0.000 0.289 21 T C -0.769 174.145 174.700 0.358 0.000 1.044 21 T CA -0.796 61.488 62.100 0.307 0.000 1.023 21 T CB 1.714 70.677 68.868 0.159 0.000 1.123 21 T HN 0.635 nan 8.240 nan 0.000 0.512 22 c N 3.280 122.047 118.600 0.278 0.000 2.522 22 c HA 0.753 5.320 4.570 -0.004 0.000 0.344 22 c C -0.330 173.808 174.090 0.081 0.000 1.104 22 c CA -0.610 55.783 56.329 0.106 0.000 1.317 22 c CB -0.370 42.085 42.510 -0.092 0.000 1.896 22 c HN 1.181 nan 8.230 nan 0.000 0.443 23 R N 3.683 124.219 120.500 0.061 0.000 2.892 23 R HA 0.869 5.206 4.340 -0.004 0.000 0.265 23 R C -0.757 175.560 176.300 0.028 0.000 1.025 23 R CA -0.443 55.684 56.100 0.046 0.000 0.982 23 R CB 1.716 32.046 30.300 0.049 0.000 1.185 23 R HN 0.524 nan 8.270 nan 0.000 0.484 24 S N -0.525 115.186 115.700 0.018 0.000 2.568 24 S HA 0.171 4.639 4.470 -0.004 0.000 0.302 24 S C 0.732 175.335 174.600 0.004 0.000 1.082 24 S CA -0.548 57.656 58.200 0.006 0.000 1.009 24 S CB 1.560 64.756 63.200 -0.007 0.000 1.069 24 S HN 0.711 nan 8.310 nan 0.000 0.500 25 S N 1.458 117.158 115.700 -0.001 0.000 2.607 25 S HA -0.047 4.420 4.470 -0.004 0.000 0.224 25 S C 1.395 175.987 174.600 -0.013 0.000 0.969 25 S CA 0.919 59.117 58.200 -0.003 0.000 0.927 25 S CB -0.781 62.417 63.200 -0.003 0.000 0.772 25 S HN 0.865 nan 8.310 nan 0.000 0.533 26 T N -2.484 112.058 114.554 -0.021 0.000 3.081 26 T HA 0.549 4.896 4.350 -0.004 0.000 0.250 26 T C 1.201 175.888 174.700 -0.021 0.000 1.100 26 T CA 0.377 62.461 62.100 -0.028 0.000 1.038 26 T CB -0.228 68.614 68.868 -0.043 0.000 0.962 26 T HN 1.071 nan 8.240 nan 0.000 0.516 27 G N 1.713 110.506 108.800 -0.012 0.000 2.384 27 G HA2 0.051 4.008 3.960 -0.004 0.000 0.200 27 G HA3 0.051 4.008 3.960 -0.004 0.000 0.200 27 G C -0.089 174.809 174.900 -0.003 0.000 1.205 27 G CA -0.296 44.800 45.100 -0.007 0.000 1.116 27 G HN 1.083 nan 8.290 nan 0.000 0.547 28 T N -1.104 113.449 114.554 -0.001 0.000 2.939 28 T HA 0.424 4.771 4.350 -0.004 0.000 0.319 28 T C 0.652 175.352 174.700 0.001 0.000 1.082 28 T CA 0.235 62.338 62.100 0.005 0.000 1.133 28 T CB 1.174 70.045 68.868 0.005 0.000 1.019 28 T HN 1.470 nan 8.240 nan 0.000 0.548 29 V N 4.278 124.200 119.914 0.014 0.000 2.530 29 V HA 0.493 4.611 4.120 -0.004 0.000 0.282 29 V C 1.158 177.260 176.094 0.013 0.000 1.048 29 V CA -0.225 62.084 62.300 0.014 0.000 0.997 29 V CB 0.784 32.630 31.823 0.038 0.000 0.987 29 V HN 1.309 nan 8.190 nan 0.000 0.477 30 T N 0.837 115.388 114.554 -0.006 0.000 2.883 30 T HA 0.330 4.678 4.350 -0.004 0.000 0.284 30 T C 1.030 175.720 174.700 -0.017 0.000 1.041 30 T CA -0.068 62.027 62.100 -0.010 0.000 1.007 30 T CB 1.586 70.437 68.868 -0.027 0.000 1.220 30 T HN 0.397 nan 8.240 nan 0.000 0.552 31 S N -0.088 115.600 115.700 -0.019 0.000 2.423 31 S HA 0.093 4.560 4.470 -0.004 0.000 0.231 31 S C 2.154 176.664 174.600 -0.149 0.000 1.014 31 S CA 0.818 59.006 58.200 -0.021 0.000 0.965 31 S CB -0.794 62.412 63.200 0.010 0.000 0.785 31 S HN 0.979 nan 8.310 nan 0.000 0.495 32 G N 1.384 110.069 108.800 -0.191 0.000 2.679 32 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.212 32 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.212 32 G C 0.942 175.590 174.900 -0.421 0.000 1.137 32 G CA 0.037 44.921 45.100 -0.360 0.000 0.787 32 G HN 0.538 nan 8.290 nan 0.000 0.534 33 N N 0.374 118.936 118.700 -0.230 0.000 2.461 33 N HA 0.016 4.754 4.740 -0.004 0.000 0.188 33 N C 0.041 175.551 175.510 -0.000 0.000 1.134 33 N CA -0.263 52.720 53.050 -0.112 0.000 0.878 33 N CB 0.012 38.474 38.487 -0.043 0.000 0.972 33 N HN 0.217 nan 8.380 nan 0.000 0.456 34 H N -0.596 118.535 119.070 0.102 0.000 2.527 34 H HA -0.183 4.370 4.556 -0.004 0.000 0.321 34 H C 0.113 175.592 175.328 0.252 0.000 1.092 34 H CA 0.529 56.672 56.048 0.159 0.000 1.118 34 H CB -1.967 27.886 29.762 0.151 0.000 1.536 34 H HN 0.308 nan 8.280 nan 0.000 0.407 35 A N 1.428 124.405 122.820 0.262 0.000 2.566 35 A HA 0.145 4.462 4.320 -0.004 0.000 0.245 35 A C 0.726 178.422 177.584 0.187 0.000 1.056 35 A CA 0.232 52.384 52.037 0.191 0.000 0.757 35 A CB 0.195 19.281 19.000 0.143 0.000 0.979 35 A HN 0.475 nan 8.150 nan 0.000 0.508 36 N N 0.756 119.490 118.700 0.057 0.000 2.319 36 N HA 0.654 5.391 4.740 -0.004 0.000 0.305 36 N C -1.504 173.943 175.510 -0.105 0.000 1.103 36 N CA -0.219 52.839 53.050 0.013 0.000 0.815 36 N CB 1.177 39.564 38.487 -0.167 0.000 1.288 36 N HN 0.714 nan 8.380 nan 0.000 0.493 37 W N 1.183 122.544 121.300 0.103 0.000 2.739 37 W HA 0.594 5.251 4.660 -0.005 0.000 0.331 37 W C -0.475 176.141 176.519 0.161 0.000 1.049 37 W CA -0.783 56.663 57.345 0.168 0.000 1.234 37 W CB 1.250 30.814 29.460 0.172 0.000 1.404 37 W HN 0.211 nan 8.180 nan 0.000 0.477 38 V N 0.194 120.384 119.914 0.460 0.000 3.001 38 V HA 0.634 4.752 4.120 -0.004 0.000 0.314 38 V C -0.865 175.443 176.094 0.356 0.000 1.099 38 V CA -1.224 61.288 62.300 0.353 0.000 0.989 38 V CB 1.770 33.800 31.823 0.345 0.000 1.040 38 V HN 0.611 nan 8.190 nan 0.000 0.434 39 Q N 1.206 121.105 119.800 0.165 0.000 2.337 39 Q HA 0.513 4.851 4.340 -0.004 0.000 0.266 39 Q C -1.065 174.849 176.000 -0.144 0.000 1.023 39 Q CA -0.487 55.237 55.803 -0.131 0.000 0.829 39 Q CB 2.206 30.791 28.738 -0.255 0.000 1.306 39 Q HN 0.978 nan 8.270 nan 0.000 0.449 40 E N 3.711 123.731 120.200 -0.301 0.000 2.155 40 E HA 0.320 4.667 4.350 -0.004 0.000 0.264 40 E C -1.286 175.094 176.600 -0.366 0.000 0.886 40 E CA -0.344 55.698 56.400 -0.596 0.000 0.752 40 E CB 1.211 30.552 29.700 -0.597 0.000 1.133 40 E HN 0.454 nan 8.360 nan 0.000 0.414 41 K N 3.717 123.925 120.400 -0.320 0.000 2.211 41 K HA 0.474 4.792 4.320 -0.004 0.000 0.237 41 K C -2.506 173.996 176.600 -0.164 0.000 1.002 41 K CA -2.169 54.011 56.287 -0.179 0.000 0.885 41 K CB 1.222 33.651 32.500 -0.119 0.000 1.136 41 K HN 0.333 nan 8.250 nan 0.000 0.448 42 P HA -0.065 nan 4.420 nan 0.000 0.268 42 P C -1.215 176.003 177.300 -0.138 0.000 1.208 42 P CA 0.574 63.606 63.100 -0.114 0.000 0.777 42 P CB 0.281 31.927 31.700 -0.089 0.000 0.875 43 D N 1.790 122.063 120.400 -0.211 0.000 2.705 43 D HA -0.180 4.457 4.640 -0.004 0.000 0.240 43 D C -0.254 175.951 176.300 -0.158 0.000 1.137 43 D CA 0.726 54.563 54.000 -0.271 0.000 0.677 43 D CB -1.645 39.073 40.800 -0.136 0.000 1.049 43 D HN 0.646 nan 8.370 nan 0.000 0.427 44 H N -2.726 116.334 119.070 -0.017 0.000 2.713 44 H HA -0.208 4.346 4.556 -0.004 0.000 0.311 44 H C 0.185 175.555 175.328 0.071 0.000 1.175 44 H CA 0.530 56.607 56.048 0.047 0.000 1.143 44 H CB -1.263 28.578 29.762 0.132 0.000 1.434 44 H HN 0.246 nan 8.280 nan 0.000 0.418 45 L N 1.036 122.257 121.223 -0.004 0.000 2.255 45 L HA 0.347 4.685 4.340 -0.004 0.000 0.289 45 L C 0.309 177.133 176.870 -0.077 0.000 1.046 45 L CA 0.057 54.906 54.840 0.014 0.000 0.816 45 L CB -0.211 41.829 42.059 -0.031 0.000 1.197 45 L HN 0.058 nan 8.230 nan 0.000 0.427 46 F N 1.454 121.412 119.950 0.014 0.000 2.508 46 F HA 0.608 5.132 4.527 -0.005 0.000 0.325 46 F C 0.583 176.377 175.800 -0.010 0.000 1.090 46 F CA -0.461 57.541 58.000 0.003 0.000 0.945 46 F CB 2.244 41.239 39.000 -0.008 0.000 1.156 46 F HN 0.238 nan 8.300 nan 0.000 0.463 47 T N 1.511 116.170 114.554 0.175 0.000 2.879 47 T HA 0.513 4.860 4.350 -0.004 0.000 0.290 47 T C 0.022 174.770 174.700 0.081 0.000 0.993 47 T CA -0.880 61.267 62.100 0.079 0.000 0.975 47 T CB 1.537 70.407 68.868 0.003 0.000 0.981 47 T HN 0.846 nan 8.240 nan 0.000 0.439 48 G N 1.833 110.662 108.800 0.049 0.000 2.406 48 G HA2 0.442 4.400 3.960 -0.004 0.000 0.251 48 G HA3 0.442 4.400 3.960 -0.004 0.000 0.251 48 G C 0.231 175.138 174.900 0.011 0.000 1.271 48 G CA -0.297 44.827 45.100 0.040 0.000 0.859 48 G HN 0.509 nan 8.290 nan 0.000 0.540 49 L N 2.094 123.339 121.223 0.036 0.000 2.453 49 L HA 0.442 4.780 4.340 -0.004 0.000 0.190 49 L C 0.770 177.661 176.870 0.036 0.000 1.093 49 L CA 0.652 55.469 54.840 -0.037 0.000 0.834 49 L CB -0.247 41.763 42.059 -0.081 0.000 1.090 49 L HN 0.322 nan 8.230 nan 0.000 0.489 50 I N -0.558 120.096 120.570 0.140 0.000 2.498 50 I HA 0.574 4.741 4.170 -0.004 0.000 0.290 50 I C 0.106 176.327 176.117 0.174 0.000 1.032 50 I CA -0.342 61.067 61.300 0.181 0.000 1.073 50 I CB 1.037 39.215 38.000 0.297 0.000 1.251 50 I HN 0.134 nan 8.210 nan 0.000 0.426 51 G N 2.530 111.404 108.800 0.123 0.000 2.537 51 G HA2 0.459 4.417 3.960 -0.004 0.000 0.308 51 G HA3 0.459 4.417 3.960 -0.004 0.000 0.308 51 G C -0.397 174.583 174.900 0.134 0.000 1.237 51 G CA -0.361 44.795 45.100 0.094 0.000 0.968 51 G HN 0.642 nan 8.290 nan 0.000 0.481 52 D N -0.646 119.851 120.400 0.162 0.000 2.704 52 D HA -0.211 4.426 4.640 -0.004 0.000 0.232 52 D C 1.292 177.718 176.300 0.209 0.000 1.183 52 D CA 1.950 56.074 54.000 0.207 0.000 0.647 52 D CB -1.023 39.848 40.800 0.118 0.000 1.013 52 D HN 0.828 nan 8.370 nan 0.000 0.415 53 T N -1.376 113.320 114.554 0.236 0.000 11.675 53 T HA -0.352 3.996 4.350 -0.004 0.000 0.407 53 T C 0.891 175.720 174.700 0.215 0.000 1.535 53 T CA 1.985 64.222 62.100 0.228 0.000 2.503 53 T CB -1.465 67.508 68.868 0.175 0.000 2.785 53 T HN 0.776 nan 8.240 nan 0.000 0.895 54 N N -0.498 118.301 118.700 0.165 0.000 1.997 54 N HA 0.056 4.794 4.740 -0.004 0.000 0.225 54 N C -1.022 174.550 175.510 0.102 0.000 1.383 54 N CA -0.527 52.599 53.050 0.128 0.000 0.770 54 N CB 0.573 39.120 38.487 0.100 0.000 1.178 54 N HN 0.239 nan 8.380 nan 0.000 0.515 55 N N 1.987 120.748 118.700 0.101 0.000 2.422 55 N HA 0.191 4.929 4.740 -0.004 0.000 0.264 55 N C -0.429 175.124 175.510 0.072 0.000 1.063 55 N CA -0.138 52.956 53.050 0.074 0.000 0.959 55 N CB 1.198 39.720 38.487 0.058 0.000 1.087 55 N HN 0.177 nan 8.380 nan 0.000 0.483 56 R N 0.970 121.507 120.500 0.063 0.000 2.537 56 R HA 0.303 4.641 4.340 -0.004 0.000 0.280 56 R C 0.520 176.842 176.300 0.036 0.000 1.058 56 R CA -0.225 55.908 56.100 0.055 0.000 1.057 56 R CB 0.473 30.810 30.300 0.061 0.000 0.973 56 R HN 0.611 nan 8.270 nan 0.000 0.438 57 A N 5.339 128.171 122.820 0.021 0.000 2.327 57 A HA 0.261 4.579 4.320 -0.004 0.000 0.255 57 A C -1.924 175.665 177.584 0.008 0.000 1.099 57 A CA -1.261 50.781 52.037 0.008 0.000 0.801 57 A CB -0.319 18.679 19.000 -0.003 0.000 1.062 57 A HN 0.537 nan 8.150 nan 0.000 0.496 58 P HA 0.136 nan 4.420 nan 0.000 0.262 58 P C 0.673 177.979 177.300 0.009 0.000 1.199 58 P CA 1.595 64.699 63.100 0.008 0.000 0.763 58 P CB 0.238 31.939 31.700 0.003 0.000 0.790 59 G N 1.948 110.758 108.800 0.017 0.000 2.176 59 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.252 59 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.252 59 G C -0.001 174.916 174.900 0.028 0.000 1.024 59 G CA -0.223 44.891 45.100 0.023 0.000 0.755 59 G HN 0.535 nan 8.290 nan 0.000 0.507 60 V N 1.291 121.221 119.914 0.027 0.000 2.498 60 V HA 0.409 4.527 4.120 -0.004 0.000 0.279 60 V C -1.161 175.001 176.094 0.113 0.000 1.048 60 V CA -1.425 60.890 62.300 0.026 0.000 0.967 60 V CB 1.379 33.184 31.823 -0.030 0.000 0.988 60 V HN 0.203 nan 8.190 nan 0.000 0.473 61 P HA 0.051 nan 4.420 nan 0.000 0.264 61 P C 0.618 178.064 177.300 0.243 0.000 1.183 61 P CA 0.107 63.348 63.100 0.235 0.000 0.763 61 P CB 0.592 32.470 31.700 0.297 0.000 0.807 62 A N 4.528 127.423 122.820 0.125 0.000 2.139 62 A HA -0.244 4.074 4.320 -0.004 0.000 0.221 62 A C 1.913 179.528 177.584 0.052 0.000 1.159 62 A CA 1.573 53.661 52.037 0.085 0.000 0.662 62 A CB -0.839 18.188 19.000 0.045 0.000 0.796 62 A HN 0.706 nan 8.150 nan 0.000 0.463 63 R N -1.978 118.524 120.500 0.002 0.000 2.280 63 R HA 0.064 4.401 4.340 -0.004 0.000 0.207 63 R C -0.578 175.584 176.300 -0.232 0.000 1.043 63 R CA 0.366 56.379 56.100 -0.144 0.000 1.006 63 R CB -0.420 29.729 30.300 -0.252 0.000 0.885 63 R HN 0.346 nan 8.270 nan 0.000 0.467 64 F N 2.121 122.051 119.950 -0.034 0.000 2.405 64 F HA 0.296 4.821 4.527 -0.004 0.000 0.355 64 F C 0.252 176.016 175.800 -0.060 0.000 1.121 64 F CA -0.478 57.486 58.000 -0.061 0.000 1.112 64 F CB 1.645 40.630 39.000 -0.026 0.000 1.126 64 F HN 0.050 nan 8.300 nan 0.000 0.481 65 S N 1.585 117.321 115.700 0.059 0.000 2.549 65 S HA 0.911 5.379 4.470 -0.004 0.000 0.280 65 S C -0.519 174.063 174.600 -0.030 0.000 1.109 65 S CA -0.917 57.300 58.200 0.028 0.000 0.905 65 S CB 1.777 64.980 63.200 0.005 0.000 1.081 65 S HN 0.832 nan 8.310 nan 0.000 0.477 66 G N 0.529 109.333 108.800 0.006 0.000 2.432 66 G HA2 0.743 4.701 3.960 -0.004 0.000 0.331 66 G HA3 0.743 4.701 3.960 -0.004 0.000 0.331 66 G C -0.600 174.342 174.900 0.069 0.000 1.170 66 G CA -0.537 44.571 45.100 0.014 0.000 0.943 66 G HN 1.575 nan 8.290 nan 0.000 0.483 67 S N -0.102 115.654 115.700 0.093 0.000 2.643 67 S HA 0.617 5.084 4.470 -0.004 0.000 0.270 67 S C -1.239 173.434 174.600 0.121 0.000 1.166 67 S CA -0.925 57.330 58.200 0.091 0.000 0.815 67 S CB 1.136 64.366 63.200 0.050 0.000 1.139 67 S HN 0.558 nan 8.310 nan 0.000 0.472 68 L N 1.405 122.686 121.223 0.098 0.000 2.272 68 L HA 0.549 4.887 4.340 -0.004 0.000 0.289 68 L C -0.879 176.034 176.870 0.072 0.000 1.032 68 L CA -0.639 54.259 54.840 0.097 0.000 0.810 68 L CB 0.995 43.101 42.059 0.079 0.000 1.205 68 L HN 0.598 nan 8.230 nan 0.000 0.422 69 I N 3.750 124.363 120.570 0.072 0.000 2.388 69 I HA 0.380 4.548 4.170 -0.004 0.000 0.281 69 I C 1.019 177.164 176.117 0.047 0.000 1.046 69 I CA -0.129 61.201 61.300 0.050 0.000 1.187 69 I CB 0.828 38.854 38.000 0.043 0.000 1.351 69 I HN 0.915 nan 8.210 nan 0.000 0.472 70 G N 6.011 114.834 108.800 0.038 0.000 2.559 70 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.282 70 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.282 70 G C 0.441 175.362 174.900 0.036 0.000 1.177 70 G CA 0.431 45.550 45.100 0.032 0.000 0.960 70 G HN 0.746 nan 8.290 nan 0.000 0.540 71 D N 1.513 121.935 120.400 0.036 0.000 2.388 71 D HA 0.274 4.911 4.640 -0.004 0.000 0.221 71 D C 0.565 176.893 176.300 0.047 0.000 1.133 71 D CA 0.438 54.458 54.000 0.034 0.000 0.831 71 D CB 0.375 41.190 40.800 0.025 0.000 0.962 71 D HN 0.605 nan 8.370 nan 0.000 0.502 72 K N 0.037 120.477 120.400 0.065 0.000 2.477 72 K HA 0.659 4.977 4.320 -0.004 0.000 0.255 72 K C -1.013 175.664 176.600 0.128 0.000 0.952 72 K CA -0.906 55.436 56.287 0.091 0.000 0.826 72 K CB 2.686 35.243 32.500 0.096 0.000 1.331 72 K HN 0.018 nan 8.250 nan 0.000 0.437 73 A N 1.070 123.996 122.820 0.177 0.000 2.316 73 A HA 0.814 5.132 4.320 -0.004 0.000 0.284 73 A C -0.832 176.997 177.584 0.409 0.000 1.115 73 A CA -0.296 51.909 52.037 0.279 0.000 0.812 73 A CB 0.827 20.003 19.000 0.294 0.000 1.064 73 A HN 0.712 nan 8.150 nan 0.000 0.489 74 A N 0.766 123.805 122.820 0.365 0.000 2.539 74 A HA 0.688 5.006 4.320 -0.004 0.000 0.296 74 A C -1.481 176.014 177.584 -0.149 0.000 1.073 74 A CA -0.443 51.709 52.037 0.191 0.000 0.700 74 A CB 1.326 20.364 19.000 0.064 0.000 1.296 74 A HN 1.602 nan 8.150 nan 0.000 0.405 75 L N 0.995 121.847 121.223 -0.618 0.000 2.333 75 L HA 0.752 5.089 4.340 -0.004 0.000 0.280 75 L C -0.484 176.118 176.870 -0.445 0.000 1.004 75 L CA 0.348 54.690 54.840 -0.831 0.000 0.820 75 L CB 1.992 43.128 42.059 -1.538 0.000 1.247 75 L HN 0.668 nan 8.230 nan 0.000 0.416 76 T N 6.275 120.661 114.554 -0.280 0.000 2.823 76 T HA 0.616 4.963 4.350 -0.004 0.000 0.279 76 T C -0.244 174.316 174.700 -0.233 0.000 0.998 76 T CA -0.150 61.822 62.100 -0.214 0.000 0.994 76 T CB 1.023 69.807 68.868 -0.139 0.000 0.960 76 T HN 0.415 nan 8.240 nan 0.000 0.448 77 I N 2.862 123.265 120.570 -0.280 0.000 2.390 77 I HA 0.241 4.409 4.170 -0.004 0.000 0.283 77 I C 0.205 176.156 176.117 -0.277 0.000 1.016 77 I CA -0.649 60.413 61.300 -0.397 0.000 1.151 77 I CB 1.409 39.113 38.000 -0.493 0.000 1.293 77 I HN 0.491 nan 8.210 nan 0.000 0.458 78 T N 4.888 119.300 114.554 -0.237 0.000 2.739 78 T HA 0.394 4.742 4.350 -0.004 0.000 0.298 78 T C 0.712 175.316 174.700 -0.161 0.000 0.929 78 T CA -0.083 61.921 62.100 -0.160 0.000 1.014 78 T CB 0.589 69.387 68.868 -0.116 0.000 0.914 78 T HN 1.025 nan 8.240 nan 0.000 0.509 79 G N 2.953 111.671 108.800 -0.137 0.000 2.545 79 G HA2 0.058 4.016 3.960 -0.004 0.000 0.279 79 G HA3 0.058 4.016 3.960 -0.004 0.000 0.279 79 G C 0.151 174.968 174.900 -0.138 0.000 1.131 79 G CA -0.552 44.480 45.100 -0.114 0.000 1.100 79 G HN 1.110 nan 8.290 nan 0.000 0.525 80 A N 0.861 123.598 122.820 -0.139 0.000 2.511 80 A HA 0.562 4.880 4.320 -0.004 0.000 0.242 80 A C 0.683 178.228 177.584 -0.066 0.000 1.069 80 A CA 0.403 52.359 52.037 -0.134 0.000 0.763 80 A CB 0.384 19.321 19.000 -0.105 0.000 1.001 80 A HN 0.594 nan 8.150 nan 0.000 0.498 81 Q N 1.880 121.655 119.800 -0.043 0.000 2.257 81 Q HA 0.280 4.617 4.340 -0.004 0.000 0.262 81 Q C -1.973 174.052 176.000 0.041 0.000 0.997 81 Q CA -1.937 53.867 55.803 0.002 0.000 0.873 81 Q CB 1.100 29.847 28.738 0.015 0.000 1.312 81 Q HN 0.417 nan 8.270 nan 0.000 0.450 82 P HA -0.219 nan 4.420 nan 0.000 0.216 82 P C 0.948 178.299 177.300 0.085 0.000 1.150 82 P CA 1.410 64.550 63.100 0.067 0.000 0.843 82 P CB 0.285 32.010 31.700 0.042 0.000 0.787 83 E N -0.705 119.541 120.200 0.077 0.000 2.515 83 E HA -0.156 4.192 4.350 -0.004 0.000 0.201 83 E C 0.358 177.044 176.600 0.144 0.000 1.071 83 E CA 0.977 57.431 56.400 0.090 0.000 0.880 83 E CB -0.822 28.924 29.700 0.076 0.000 0.828 83 E HN 0.293 nan 8.360 nan 0.000 0.540 84 D N 1.488 121.997 120.400 0.181 0.000 2.340 84 D HA -0.026 4.611 4.640 -0.004 0.000 0.220 84 D C 0.086 176.572 176.300 0.311 0.000 1.039 84 D CA 0.147 54.328 54.000 0.302 0.000 0.866 84 D CB -0.057 40.905 40.800 0.270 0.000 0.913 84 D HN 0.417 nan 8.370 nan 0.000 0.523 85 E N 0.942 121.270 120.200 0.214 0.000 2.292 85 E HA 0.318 4.666 4.350 -0.004 0.000 0.265 85 E C -0.512 176.187 176.600 0.164 0.000 1.093 85 E CA -0.268 56.261 56.400 0.214 0.000 0.922 85 E CB 0.296 30.124 29.700 0.214 0.000 1.001 85 E HN 0.117 nan 8.360 nan 0.000 0.444 86 A N 4.272 127.179 122.820 0.145 0.000 2.457 86 A HA 0.474 4.792 4.320 -0.004 0.000 0.305 86 A C -1.475 176.046 177.584 -0.104 0.000 1.110 86 A CA -0.842 51.164 52.037 -0.052 0.000 0.616 86 A CB 0.660 19.507 19.000 -0.255 0.000 1.371 86 A HN 0.540 nan 8.150 nan 0.000 0.525 87 I N 0.348 120.771 120.570 -0.245 0.000 2.412 87 I HA 0.503 4.671 4.170 -0.004 0.000 0.296 87 I C -1.464 174.423 176.117 -0.384 0.000 0.987 87 I CA -0.400 60.777 61.300 -0.205 0.000 1.180 87 I CB 1.500 39.413 38.000 -0.145 0.000 1.340 87 I HN 0.553 nan 8.210 nan 0.000 0.455 88 Y N 5.320 125.567 120.300 -0.088 0.000 2.341 88 Y HA 0.516 5.064 4.550 -0.003 0.000 0.338 88 Y C -0.638 175.257 175.900 -0.008 0.000 0.965 88 Y CA -0.575 57.594 58.100 0.114 0.000 1.108 88 Y CB 1.319 39.923 38.460 0.240 0.000 1.180 88 Y HN 0.286 nan 8.280 nan 0.000 0.458 89 F N 2.749 122.951 119.950 0.420 0.000 2.458 89 F HA 0.568 5.092 4.527 -0.004 0.000 0.336 89 F C 0.284 176.191 175.800 0.177 0.000 1.114 89 F CA -1.122 57.074 58.000 0.326 0.000 0.987 89 F CB 1.029 40.251 39.000 0.370 0.000 1.130 89 F HN 0.553 nan 8.300 nan 0.000 0.458 90 c N 1.334 119.935 118.600 0.002 0.000 2.349 90 c HA 1.007 5.575 4.570 -0.004 0.000 0.361 90 c C -0.201 173.785 174.090 -0.172 0.000 1.189 90 c CA -0.715 55.319 56.329 -0.492 0.000 2.155 90 c CB 0.663 42.389 42.510 -1.306 0.000 2.336 90 c HN 1.086 nan 8.230 nan 0.000 0.540 91 A N 1.548 124.208 122.820 -0.267 0.000 2.549 91 A HA 0.805 5.123 4.320 -0.004 0.000 0.297 91 A C -1.626 176.007 177.584 0.082 0.000 1.061 91 A CA -0.401 51.498 52.037 -0.230 0.000 0.690 91 A CB 1.063 19.645 19.000 -0.698 0.000 1.287 91 A HN 0.850 nan 8.150 nan 0.000 0.402 92 L N 1.481 122.794 121.223 0.149 0.000 2.365 92 L HA 0.452 4.790 4.340 -0.004 0.000 0.273 92 L C -0.463 176.414 176.870 0.012 0.000 1.000 92 L CA -0.406 54.510 54.840 0.126 0.000 0.819 92 L CB 1.628 43.695 42.059 0.014 0.000 1.284 92 L HN 0.820 nan 8.230 nan 0.000 0.418 93 W N 5.334 126.295 121.300 -0.564 0.000 2.387 93 W HA 0.408 5.065 4.660 -0.004 0.000 0.310 93 W C -1.207 175.061 176.519 -0.419 0.000 1.181 93 W CA -0.459 56.340 57.345 -0.910 0.000 1.333 93 W CB 1.354 30.172 29.460 -1.071 0.000 1.286 93 W HN 0.521 nan 8.180 nan 0.000 0.455 94 C N 8.020 127.011 119.300 -0.515 0.000 2.446 94 C HA 0.237 4.694 4.460 -0.004 0.000 0.329 94 C C 0.460 175.139 174.990 -0.519 0.000 1.166 94 C CA -0.539 58.223 59.018 -0.426 0.000 1.341 94 C CB 0.156 27.759 27.740 -0.227 0.000 1.970 94 C HN 0.854 nan 8.230 nan 0.000 0.452 95 N N 4.452 122.849 118.700 -0.505 0.000 2.725 95 N HA -0.181 4.557 4.740 -0.004 0.000 0.251 95 N C 0.131 175.395 175.510 -0.409 0.000 1.031 95 N CA 1.335 54.155 53.050 -0.382 0.000 0.720 95 N CB -1.169 37.157 38.487 -0.269 0.000 0.930 95 N HN 0.890 nan 8.380 nan 0.000 0.543 96 N N -1.334 116.811 118.700 -0.926 0.000 2.725 96 N HA -0.242 4.496 4.740 -0.004 0.000 0.249 96 N C -1.210 173.639 175.510 -1.102 0.000 1.103 96 N CA 1.620 53.875 53.050 -1.325 0.000 0.707 96 N CB -1.445 36.761 38.487 -0.469 0.000 1.043 96 N HN 0.742 nan 8.380 nan 0.000 0.553 97 H N -1.852 116.615 119.070 -1.004 0.000 2.717 97 H HA 0.443 4.997 4.556 -0.004 0.000 0.366 97 H C -0.497 174.691 175.328 -0.233 0.000 1.132 97 H CA -0.521 55.307 56.048 -0.366 0.000 1.180 97 H CB 0.477 30.134 29.762 -0.176 0.000 1.678 97 H HN 0.096 nan 8.280 nan 0.000 0.537 98 W N 3.341 124.797 121.300 0.260 0.000 2.335 98 W HA 0.370 5.028 4.660 -0.003 0.000 0.306 98 W C -0.583 175.937 176.519 0.002 0.000 1.216 98 W CA -0.354 57.073 57.345 0.136 0.000 1.237 98 W CB 0.707 30.183 29.460 0.026 0.000 1.243 98 W HN 0.286 nan 8.180 nan 0.000 0.493 99 I N 4.923 125.583 120.570 0.149 0.000 2.378 99 I HA 0.310 4.478 4.170 -0.004 0.000 0.291 99 I C -0.488 175.655 176.117 0.044 0.000 0.992 99 I CA -1.796 59.578 61.300 0.123 0.000 1.154 99 I CB 0.147 38.187 38.000 0.065 0.000 1.315 99 I HN 0.170 nan 8.210 nan 0.000 0.448 100 F N 3.234 123.272 119.950 0.147 0.000 2.399 100 F HA 0.610 5.135 4.527 -0.003 0.000 0.334 100 F C 1.286 177.169 175.800 0.138 0.000 1.097 100 F CA -0.119 57.965 58.000 0.140 0.000 1.076 100 F CB 1.496 40.567 39.000 0.117 0.000 1.162 100 F HN 0.545 nan 8.300 nan 0.000 0.495 101 G N 0.719 109.722 108.800 0.339 0.000 2.621 101 G HA2 0.366 4.323 3.960 -0.004 0.000 0.271 101 G HA3 0.366 4.323 3.960 -0.004 0.000 0.271 101 G C 0.984 176.084 174.900 0.334 0.000 1.236 101 G CA -0.309 44.937 45.100 0.242 0.000 0.958 101 G HN 0.904 nan 8.290 nan 0.000 0.512 102 G N -1.519 107.413 108.800 0.220 0.000 2.848 102 G HA2 0.474 4.431 3.960 -0.004 0.000 0.208 102 G HA3 0.474 4.431 3.960 -0.004 0.000 0.208 102 G C 0.957 175.935 174.900 0.129 0.000 1.152 102 G CA 0.912 46.142 45.100 0.217 0.000 0.789 102 G HN 1.947 nan 8.290 nan 0.000 0.531 103 G N -1.197 107.567 108.800 -0.061 0.000 2.879 103 G HA2 0.045 4.002 3.960 -0.004 0.000 0.686 103 G HA3 0.045 4.002 3.960 -0.004 0.000 0.686 103 G C -0.438 174.338 174.900 -0.207 0.000 1.115 103 G CA -0.362 44.387 45.100 -0.585 0.000 0.770 103 G HN 0.517 nan 8.290 nan 0.000 0.601 104 T N 3.320 117.811 114.554 -0.106 0.000 2.771 104 T HA 0.510 4.858 4.350 -0.004 0.000 0.281 104 T C 0.484 175.214 174.700 0.051 0.000 0.982 104 T CA -0.595 61.525 62.100 0.033 0.000 0.978 104 T CB 1.152 70.100 68.868 0.133 0.000 0.930 104 T HN 0.617 nan 8.240 nan 0.000 0.447 105 K N 2.731 123.149 120.400 0.030 0.000 2.316 105 K HA 0.396 4.714 4.320 -0.004 0.000 0.289 105 K C -0.590 176.064 176.600 0.090 0.000 1.070 105 K CA -0.726 55.590 56.287 0.048 0.000 0.928 105 K CB 0.680 33.185 32.500 0.008 0.000 1.039 105 K HN 0.290 nan 8.250 nan 0.000 0.480 106 L N 2.785 124.112 121.223 0.174 0.000 2.280 106 L HA 0.256 4.594 4.340 -0.004 0.000 0.287 106 L C -0.671 176.276 176.870 0.129 0.000 1.023 106 L CA 0.160 55.093 54.840 0.154 0.000 0.819 106 L CB 1.655 43.850 42.059 0.228 0.000 1.212 106 L HN 0.480 nan 8.230 nan 0.000 0.420 107 T N 4.811 119.398 114.554 0.056 0.000 2.771 107 T HA 0.471 4.818 4.350 -0.004 0.000 0.291 107 T C -0.411 174.333 174.700 0.072 0.000 0.954 107 T CA -0.252 61.877 62.100 0.048 0.000 1.045 107 T CB 0.914 69.738 68.868 -0.074 0.000 0.917 107 T HN 0.369 nan 8.240 nan 0.000 0.484 108 V N 5.886 125.880 119.914 0.133 0.000 2.313 108 V HA 0.280 4.397 4.120 -0.004 0.000 0.278 108 V C 0.258 176.460 176.094 0.180 0.000 1.017 108 V CA -0.797 61.571 62.300 0.113 0.000 0.823 108 V CB 0.975 32.858 31.823 0.100 0.000 1.010 108 V HN 0.793 nan 8.190 nan 0.000 0.443 109 L N 4.775 126.096 121.223 0.163 0.000 2.617 109 L HA 0.194 4.531 4.340 -0.004 0.000 0.282 109 L C 1.571 178.563 176.870 0.204 0.000 1.174 109 L CA 0.380 55.379 54.840 0.266 0.000 1.016 109 L CB 0.082 42.246 42.059 0.175 0.000 1.337 109 L HN 0.801 nan 8.230 nan 0.000 0.460 110 G N 3.121 112.037 108.800 0.194 0.000 3.088 110 G HA2 0.160 4.118 3.960 -0.004 0.000 0.217 110 G HA3 0.160 4.118 3.960 -0.004 0.000 0.217 110 G C 0.288 175.179 174.900 -0.014 0.000 1.159 110 G CA 0.003 45.137 45.100 0.058 0.000 0.760 110 G HN 0.658 nan 8.290 nan 0.000 0.550 111 Q N -1.014 118.782 119.800 -0.006 0.000 2.575 111 Q HA 0.496 4.834 4.340 -0.004 0.000 0.290 111 Q C -3.306 172.749 176.000 0.092 0.000 0.963 111 Q CA -1.963 53.807 55.803 -0.056 0.000 0.783 111 Q CB 1.039 29.631 28.738 -0.243 0.000 1.467 111 Q HN -0.124 nan 8.270 nan 0.000 0.402 112 P HA 0.065 nan 4.420 nan 0.000 0.269 112 P C -0.941 176.521 177.300 0.271 0.000 1.215 112 P CA -0.185 63.003 63.100 0.146 0.000 0.780 112 P CB 0.492 32.240 31.700 0.080 0.000 0.898 113 K N 0.733 121.292 120.400 0.264 0.000 2.380 113 K HA 0.345 4.663 4.320 -0.004 0.000 0.267 113 K C 0.244 176.998 176.600 0.257 0.000 0.990 113 K CA 0.325 56.796 56.287 0.306 0.000 0.946 113 K CB 0.235 32.835 32.500 0.167 0.000 0.937 113 K HN 0.325 nan 8.250 nan 0.000 0.491 114 S N 0.596 116.476 115.700 0.300 0.000 2.575 114 S HA 0.246 4.714 4.470 -0.004 0.000 0.278 114 S C -0.996 173.693 174.600 0.149 0.000 1.139 114 S CA -0.708 57.606 58.200 0.191 0.000 0.954 114 S CB 1.421 64.721 63.200 0.166 0.000 1.054 114 S HN 0.497 nan 8.310 nan 0.000 0.483 115 S N 4.622 120.381 115.700 0.100 0.000 2.592 115 S HA 0.494 4.961 4.470 -0.004 0.000 0.271 115 S C -2.401 172.212 174.600 0.022 0.000 1.326 115 S CA -0.822 57.416 58.200 0.063 0.000 1.024 115 S CB 0.658 63.930 63.200 0.121 0.000 0.921 115 S HN 0.663 nan 8.310 nan 0.000 0.527 116 P HA 0.183 nan 4.420 nan 0.000 0.275 116 P C -1.150 176.172 177.300 0.036 0.000 1.227 116 P CA -0.409 62.715 63.100 0.040 0.000 0.781 116 P CB 0.557 32.207 31.700 -0.083 0.000 0.906 117 S N 1.644 117.376 115.700 0.053 0.000 2.439 117 S HA 0.286 4.754 4.470 -0.004 0.000 0.282 117 S C 0.254 174.849 174.600 -0.009 0.000 1.170 117 S CA -0.555 57.655 58.200 0.017 0.000 1.054 117 S CB 0.242 63.455 63.200 0.021 0.000 0.956 117 S HN 0.211 nan 8.310 nan 0.000 0.490 118 V N 4.194 124.075 119.914 -0.054 0.000 2.398 118 V HA 0.499 4.616 4.120 -0.004 0.000 0.286 118 V C 0.179 176.189 176.094 -0.139 0.000 1.026 118 V CA -0.459 61.781 62.300 -0.100 0.000 0.868 118 V CB 1.752 33.495 31.823 -0.134 0.000 0.982 118 V HN 0.853 nan 8.190 nan 0.000 0.443 119 T N 5.997 120.438 114.554 -0.188 0.000 2.841 119 T HA 0.621 4.969 4.350 -0.004 0.000 0.283 119 T C -0.939 173.526 174.700 -0.393 0.000 1.000 119 T CA -0.369 61.529 62.100 -0.337 0.000 0.977 119 T CB 1.637 70.238 68.868 -0.445 0.000 0.979 119 T HN 0.406 nan 8.240 nan 0.000 0.446 120 L N 3.768 124.758 121.223 -0.387 0.000 2.333 120 L HA 0.733 5.071 4.340 -0.004 0.000 0.280 120 L C -1.744 174.974 176.870 -0.254 0.000 1.004 120 L CA -0.637 54.069 54.840 -0.224 0.000 0.820 120 L CB 0.396 42.401 42.059 -0.091 0.000 1.247 120 L HN 0.519 nan 8.230 nan 0.000 0.416 121 F N 6.079 126.060 119.950 0.051 0.000 2.450 121 F HA 0.692 5.218 4.527 -0.002 0.000 0.332 121 F C -1.845 173.975 175.800 0.033 0.000 1.093 121 F CA -1.797 56.226 58.000 0.038 0.000 1.003 121 F CB 1.082 40.095 39.000 0.021 0.000 1.151 121 F HN 0.431 nan 8.300 nan 0.000 0.474 122 P HA 0.258 nan 4.420 nan 0.000 0.276 122 P C -2.727 174.528 177.300 -0.075 0.000 1.252 122 P CA -1.652 61.487 63.100 0.065 0.000 0.802 122 P CB 0.133 31.920 31.700 0.146 0.000 1.035 123 P HA 0.028 nan 4.420 nan 0.000 0.267 123 P C 0.160 177.339 177.300 -0.203 0.000 1.200 123 P CA 0.274 63.157 63.100 -0.362 0.000 0.772 123 P CB 0.069 31.345 31.700 -0.707 0.000 0.855 124 S N 0.651 116.265 115.700 -0.143 0.000 2.601 124 S HA 0.143 4.611 4.470 -0.004 0.000 0.271 124 S C 1.190 175.741 174.600 -0.081 0.000 1.305 124 S CA -0.253 57.895 58.200 -0.086 0.000 1.022 124 S CB 0.588 63.741 63.200 -0.078 0.000 0.940 124 S HN 0.380 nan 8.310 nan 0.000 0.525 125 S N 1.679 117.356 115.700 -0.038 0.000 2.383 125 S HA -0.167 4.301 4.470 -0.004 0.000 0.229 125 S C 1.829 176.410 174.600 -0.032 0.000 1.030 125 S CA 1.230 59.417 58.200 -0.021 0.000 1.002 125 S CB -0.638 62.564 63.200 0.004 0.000 0.829 125 S HN 0.909 nan 8.310 nan 0.000 0.467 126 E N 1.995 122.173 120.200 -0.037 0.000 2.106 126 E HA -0.184 4.164 4.350 -0.004 0.000 0.192 126 E C 1.923 178.494 176.600 -0.049 0.000 0.984 126 E CA 1.067 57.446 56.400 -0.036 0.000 0.806 126 E CB -0.427 29.252 29.700 -0.035 0.000 0.750 126 E HN 0.749 nan 8.360 nan 0.000 0.458 127 E N 1.103 121.261 120.200 -0.071 0.000 2.107 127 E HA -0.079 4.269 4.350 -0.004 0.000 0.191 127 E C 2.356 178.902 176.600 -0.090 0.000 0.982 127 E CA 0.265 56.614 56.400 -0.085 0.000 0.809 127 E CB 0.006 29.639 29.700 -0.112 0.000 0.756 127 E HN 0.228 nan 8.360 nan 0.000 0.459 128 L N 0.923 122.086 121.223 -0.099 0.000 2.191 128 L HA -0.165 4.173 4.340 -0.004 0.000 0.212 128 L C 2.210 179.063 176.870 -0.028 0.000 1.103 128 L CA 1.133 55.925 54.840 -0.080 0.000 0.769 128 L CB -0.266 41.757 42.059 -0.060 0.000 0.908 128 L HN 0.159 nan 8.230 nan 0.000 0.438 129 E N -0.555 119.631 120.200 -0.022 0.000 2.267 129 E HA -0.204 4.144 4.350 -0.004 0.000 0.197 129 E C 1.849 178.441 176.600 -0.013 0.000 0.998 129 E CA 1.641 58.035 56.400 -0.010 0.000 0.830 129 E CB -0.066 29.628 29.700 -0.011 0.000 0.751 129 E HN 0.575 nan 8.360 nan 0.000 0.491 130 T N -3.235 111.304 114.554 -0.025 0.000 3.129 130 T HA 0.090 4.437 4.350 -0.004 0.000 0.251 130 T C 0.922 175.610 174.700 -0.019 0.000 1.117 130 T CA 0.685 62.770 62.100 -0.024 0.000 1.034 130 T CB -0.462 68.386 68.868 -0.034 0.000 0.968 130 T HN 0.326 nan 8.240 nan 0.000 0.526 131 N N -0.100 118.591 118.700 -0.014 0.000 2.882 131 N HA -0.128 4.610 4.740 -0.004 0.000 0.249 131 N C -0.150 175.351 175.510 -0.014 0.000 1.079 131 N CA 1.168 54.217 53.050 -0.002 0.000 0.800 131 N CB -2.102 nan 38.487 nan 0.000 1.124 131 N HN 0.514 nan 8.380 nan 0.000 0.557 132 K N -1.072 119.300 120.400 -0.046 0.000 2.443 132 K HA 0.977 5.295 4.320 -0.004 0.000 0.251 132 K C -0.696 175.819 176.600 -0.142 0.000 0.972 132 K CA 0.007 56.251 56.287 -0.072 0.000 0.833 132 K CB 2.141 34.598 32.500 -0.070 0.000 1.317 132 K HN 1.221 nan 8.250 nan 0.000 0.441 133 A N 1.154 123.866 122.820 -0.179 0.000 2.446 133 A HA 0.559 4.876 4.320 -0.004 0.000 0.282 133 A C -1.019 176.398 177.584 -0.279 0.000 1.102 133 A CA -0.551 51.282 52.037 -0.340 0.000 0.737 133 A CB 0.834 19.534 19.000 -0.500 0.000 1.212 133 A HN 0.464 nan 8.150 nan 0.000 0.434 134 T N 3.001 117.409 114.554 -0.244 0.000 2.792 134 T HA 0.571 4.919 4.350 -0.004 0.000 0.280 134 T C -0.489 174.129 174.700 -0.137 0.000 0.990 134 T CA -0.241 61.773 62.100 -0.143 0.000 0.960 134 T CB 0.840 69.685 68.868 -0.039 0.000 0.939 134 T HN 0.392 nan 8.240 nan 0.000 0.439 135 L N 3.335 124.488 121.223 -0.117 0.000 2.307 135 L HA 0.584 4.921 4.340 -0.004 0.000 0.282 135 L C -0.291 176.700 176.870 0.201 0.000 1.051 135 L CA -0.527 54.324 54.840 0.019 0.000 0.804 135 L CB 1.516 43.584 42.059 0.016 0.000 1.197 135 L HN 0.394 nan 8.230 nan 0.000 0.431 136 V N 2.049 122.128 119.914 0.275 0.000 2.384 136 V HA 0.335 4.453 4.120 -0.004 0.000 0.287 136 V C -0.578 175.665 176.094 0.248 0.000 1.020 136 V CA -0.609 61.830 62.300 0.231 0.000 0.850 136 V CB 1.680 33.650 31.823 0.244 0.000 0.987 136 V HN 0.862 nan 8.190 nan 0.000 0.436 137 c N 5.733 124.401 118.600 0.114 0.000 2.293 137 c HA 0.730 5.298 4.570 -0.004 0.000 0.323 137 c C 0.707 174.761 174.090 -0.061 0.000 1.240 137 c CA -0.308 55.996 56.329 -0.042 0.000 1.497 137 c CB 0.066 42.428 42.510 -0.247 0.000 2.171 137 c HN 1.020 nan 8.230 nan 0.000 0.465 138 T N 4.042 118.582 114.554 -0.023 0.000 2.829 138 T HA 0.749 5.097 4.350 -0.004 0.000 0.282 138 T C -0.657 174.044 174.700 0.001 0.000 0.990 138 T CA -0.498 61.616 62.100 0.023 0.000 1.028 138 T CB 0.951 69.893 68.868 0.123 0.000 0.951 138 T HN 0.560 nan 8.240 nan 0.000 0.460 139 I N 3.150 123.755 120.570 0.059 0.000 2.468 139 I HA 0.440 4.608 4.170 -0.004 0.000 0.284 139 I C 0.220 176.490 176.117 0.256 0.000 1.038 139 I CA -0.680 60.680 61.300 0.100 0.000 1.083 139 I CB 2.119 40.140 38.000 0.034 0.000 1.223 139 I HN 0.978 nan 8.210 nan 0.000 0.443 140 T N -0.400 114.282 114.554 0.212 0.000 2.887 140 T HA 0.427 4.775 4.350 -0.004 0.000 0.292 140 T C -0.098 174.691 174.700 0.148 0.000 1.087 140 T CA -0.647 61.545 62.100 0.153 0.000 1.009 140 T CB 1.977 70.884 68.868 0.065 0.000 1.203 140 T HN 0.617 nan 8.240 nan 0.000 0.518 141 D N 0.182 120.587 120.400 0.007 0.000 2.837 141 D HA -0.135 4.503 4.640 -0.004 0.000 0.230 141 D C -0.373 175.969 176.300 0.069 0.000 1.152 141 D CA 0.902 54.904 54.000 0.003 0.000 0.736 141 D CB -1.519 39.297 40.800 0.027 0.000 1.084 141 D HN 0.617 nan 8.370 nan 0.000 0.429 142 F N -0.598 119.364 119.950 0.019 0.000 2.425 142 F HA 0.690 5.215 4.527 -0.003 0.000 0.331 142 F C -0.366 175.544 175.800 0.184 0.000 1.085 142 F CA -1.304 56.636 58.000 -0.100 0.000 1.028 142 F CB 1.006 39.765 39.000 -0.402 0.000 1.177 142 F HN -0.101 nan 8.300 nan 0.000 0.487 143 Y N 2.589 123.027 120.300 0.230 0.000 2.399 143 Y HA 0.494 5.041 4.550 -0.004 0.000 0.327 143 Y C -3.027 173.109 175.900 0.393 0.000 1.111 143 Y CA -2.978 55.296 58.100 0.290 0.000 1.047 143 Y CB 2.233 40.803 38.460 0.183 0.000 1.259 143 Y HN 0.431 nan 8.280 nan 0.000 0.434 144 P HA 0.138 nan 4.420 nan 0.000 0.269 144 P C 0.038 177.328 177.300 -0.018 0.000 1.217 144 P CA 0.317 63.150 63.100 -0.444 0.000 0.783 144 P CB 0.716 32.201 31.700 -0.358 0.000 0.898 145 G N 0.740 109.289 108.800 -0.418 0.000 3.458 145 G HA2 0.366 4.323 3.960 -0.004 0.000 0.256 145 G HA3 0.366 4.323 3.960 -0.004 0.000 0.256 145 G C -0.690 174.150 174.900 -0.100 0.000 0.938 145 G CA 0.030 44.774 45.100 -0.593 0.000 1.890 145 G HN 0.333 nan 8.290 nan 0.000 0.639 146 V N 0.495 120.486 119.914 0.127 0.000 2.623 146 V HA 0.601 4.718 4.120 -0.004 0.000 0.304 146 V C -0.765 175.335 176.094 0.009 0.000 1.054 146 V CA -0.713 61.605 62.300 0.030 0.000 0.882 146 V CB 2.087 33.881 31.823 -0.048 0.000 1.002 146 V HN 0.147 nan 8.190 nan 0.000 0.424 147 V N 4.053 123.905 119.914 -0.102 0.000 3.087 147 V HA 0.803 4.921 4.120 -0.004 0.000 0.306 147 V C -0.373 175.635 176.094 -0.144 0.000 1.187 147 V CA -0.146 62.019 62.300 -0.227 0.000 0.999 147 V CB 3.125 34.530 31.823 -0.697 0.000 1.049 147 V HN 1.034 nan 8.190 nan 0.000 0.431 148 T N 1.942 116.418 114.554 -0.129 0.000 2.856 148 T HA 0.838 5.185 4.350 -0.004 0.000 0.283 148 T C -0.985 173.645 174.700 -0.117 0.000 1.008 148 T CA -0.653 61.393 62.100 -0.090 0.000 0.997 148 T CB 1.641 70.472 68.868 -0.061 0.000 0.992 148 T HN 0.521 nan 8.240 nan 0.000 0.454 149 V N 2.712 122.572 119.914 -0.091 0.000 2.555 149 V HA 0.591 4.708 4.120 -0.004 0.000 0.302 149 V C -0.801 175.240 176.094 -0.088 0.000 1.038 149 V CA -0.747 61.470 62.300 -0.139 0.000 0.887 149 V CB 1.820 33.565 31.823 -0.130 0.000 0.991 149 V HN 0.993 nan 8.190 nan 0.000 0.434 150 D N 2.304 122.613 120.400 -0.152 0.000 2.819 150 D HA 0.410 5.048 4.640 -0.004 0.000 0.232 150 D C -1.393 174.849 176.300 -0.097 0.000 1.160 150 D CA -0.191 53.783 54.000 -0.043 0.000 0.858 150 D CB 2.489 43.268 40.800 -0.036 0.000 1.610 150 D HN 0.450 nan 8.370 nan 0.000 0.481 151 W N 1.244 122.547 121.300 0.005 0.000 2.666 151 W HA 0.418 5.075 4.660 -0.005 0.000 0.334 151 W C 0.310 176.835 176.519 0.009 0.000 1.051 151 W CA -0.634 56.724 57.345 0.022 0.000 1.224 151 W CB 1.839 31.327 29.460 0.047 0.000 1.405 151 W HN -0.137 nan 8.180 nan 0.000 0.513 152 K N 2.127 122.690 120.400 0.272 0.000 2.427 152 K HA 0.639 4.957 4.320 -0.004 0.000 0.252 152 K C -1.523 175.127 176.600 0.084 0.000 0.931 152 K CA -1.029 55.332 56.287 0.123 0.000 0.793 152 K CB 2.661 35.188 32.500 0.045 0.000 1.211 152 K HN 0.161 nan 8.250 nan 0.000 0.426 153 V N 3.011 122.892 119.914 -0.054 0.000 2.407 153 V HA 0.092 4.210 4.120 -0.004 0.000 0.291 153 V C -0.265 175.659 176.094 -0.284 0.000 1.018 153 V CA -0.595 61.531 62.300 -0.289 0.000 0.842 153 V CB 1.361 32.959 31.823 -0.375 0.000 0.996 153 V HN 0.862 nan 8.190 nan 0.000 0.426 154 D N 4.583 124.819 120.400 -0.274 0.000 2.702 154 D HA -0.218 4.420 4.640 -0.004 0.000 0.233 154 D C 1.409 177.664 176.300 -0.074 0.000 1.164 154 D CA 1.854 55.773 54.000 -0.135 0.000 0.638 154 D CB -0.857 39.916 40.800 -0.046 0.000 1.041 154 D HN 1.355 nan 8.370 nan 0.000 0.422 155 G N -1.196 107.565 108.800 -0.066 0.000 2.267 155 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.257 155 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.257 155 G C 0.494 175.378 174.900 -0.027 0.000 0.998 155 G CA 0.966 46.045 45.100 -0.035 0.000 0.620 155 G HN 1.023 nan 8.290 nan 0.000 0.529 156 T N 1.147 115.677 114.554 -0.040 0.000 2.817 156 T HA 0.594 4.942 4.350 -0.004 0.000 0.293 156 T C -1.971 172.723 174.700 -0.011 0.000 0.964 156 T CA -1.292 60.794 62.100 -0.025 0.000 1.085 156 T CB 2.181 71.029 68.868 -0.033 0.000 0.921 156 T HN 0.252 nan 8.240 nan 0.000 0.502 157 P HA 0.118 nan 4.420 nan 0.000 0.265 157 P C -0.535 176.788 177.300 0.039 0.000 1.193 157 P CA -0.296 62.825 63.100 0.034 0.000 0.765 157 P CB 0.498 32.215 31.700 0.029 0.000 0.823 158 V N 4.199 124.159 119.914 0.077 0.000 2.370 158 V HA 0.229 4.347 4.120 -0.004 0.000 0.279 158 V C 1.247 177.384 176.094 0.071 0.000 1.029 158 V CA 0.149 62.486 62.300 0.062 0.000 0.870 158 V CB 1.018 32.887 31.823 0.077 0.000 0.984 158 V HN 0.689 nan 8.190 nan 0.000 0.451 159 T N 0.701 115.279 114.554 0.041 0.000 3.111 159 T HA 0.402 4.750 4.350 -0.004 0.000 0.284 159 T C 0.333 175.049 174.700 0.027 0.000 0.983 159 T CA 0.423 62.549 62.100 0.043 0.000 0.900 159 T CB 0.349 69.239 68.868 0.037 0.000 1.132 159 T HN 0.834 nan 8.240 nan 0.000 0.531 160 Q N 0.175 119.981 119.800 0.010 0.000 2.323 160 Q HA 0.681 5.019 4.340 -0.004 0.000 0.271 160 Q C 0.675 176.661 176.000 -0.024 0.000 1.048 160 Q CA -0.520 55.283 55.803 0.001 0.000 0.792 160 Q CB 1.148 nan 28.738 nan 0.000 1.280 160 Q HN 1.168 nan 8.270 nan 0.000 0.441 161 G N 0.570 109.354 108.800 -0.028 0.000 2.144 161 G HA2 0.061 4.019 3.960 -0.004 0.000 0.218 161 G HA3 0.061 4.019 3.960 -0.004 0.000 0.218 161 G C -0.077 174.764 174.900 -0.097 0.000 0.988 161 G CA 0.417 45.483 45.100 -0.056 0.000 0.659 161 G HN 1.488 nan 8.290 nan 0.000 0.522 162 M N -0.081 119.479 119.600 -0.067 0.000 2.535 162 M HA 0.887 5.365 4.480 -0.004 0.000 0.314 162 M C -0.690 175.653 176.300 0.071 0.000 1.153 162 M CA -1.257 54.004 55.300 -0.064 0.000 0.924 162 M CB 1.800 34.326 32.600 -0.123 0.000 1.710 162 M HN -0.058 nan 8.290 nan 0.000 0.451 163 E N 1.426 121.723 120.200 0.162 0.000 2.234 163 E HA 0.670 5.018 4.350 -0.004 0.000 0.266 163 E C -1.115 175.668 176.600 0.305 0.000 0.877 163 E CA -0.491 56.036 56.400 0.211 0.000 0.758 163 E CB 2.306 32.123 29.700 0.195 0.000 1.170 163 E HN 0.773 nan 8.360 nan 0.000 0.415 164 T N 1.321 116.016 114.554 0.235 0.000 2.861 164 T HA 0.384 4.732 4.350 -0.004 0.000 0.287 164 T C 0.165 174.976 174.700 0.185 0.000 1.003 164 T CA -0.787 61.441 62.100 0.212 0.000 0.977 164 T CB 1.540 70.508 68.868 0.167 0.000 0.996 164 T HN 0.507 nan 8.240 nan 0.000 0.448 165 T N 1.101 115.768 114.554 0.188 0.000 2.849 165 T HA 0.499 4.847 4.350 -0.004 0.000 0.284 165 T C 0.128 174.920 174.700 0.153 0.000 1.004 165 T CA -0.809 61.395 62.100 0.173 0.000 1.021 165 T CB 0.717 69.695 68.868 0.184 0.000 1.013 165 T HN 0.316 nan 8.240 nan 0.000 0.527 166 Q N 1.323 121.210 119.800 0.145 0.000 2.299 166 Q HA 0.392 4.730 4.340 -0.004 0.000 0.246 166 Q C -2.462 173.646 176.000 0.180 0.000 0.935 166 Q CA -1.977 53.914 55.803 0.146 0.000 0.887 166 Q CB 0.364 29.180 28.738 0.130 0.000 1.223 166 Q HN 0.495 nan 8.270 nan 0.000 0.439 167 P HA 0.021 nan 4.420 nan 0.000 0.260 167 P C -1.156 176.314 177.300 0.283 0.000 1.185 167 P CA 0.411 63.698 63.100 0.311 0.000 0.763 167 P CB 0.635 32.543 31.700 0.347 0.000 0.776 168 S N 2.827 118.646 115.700 0.198 0.000 2.508 168 S HA 0.301 4.769 4.470 -0.004 0.000 0.284 168 S C 0.066 174.641 174.600 -0.042 0.000 1.192 168 S CA -0.715 57.541 58.200 0.093 0.000 1.070 168 S CB 0.779 63.999 63.200 0.033 0.000 1.004 168 S HN 0.248 nan 8.310 nan 0.000 0.493 169 K N 2.824 123.090 120.400 -0.223 0.000 2.412 169 K HA 0.079 4.397 4.320 -0.004 0.000 0.284 169 K C 0.171 176.557 176.600 -0.357 0.000 1.046 169 K CA 0.351 56.268 56.287 -0.617 0.000 0.999 169 K CB 0.138 32.325 32.500 -0.521 0.000 0.941 169 K HN 0.534 nan 8.250 nan 0.000 0.474 170 Q N 1.616 121.198 119.800 -0.363 0.000 2.407 170 Q HA 0.074 4.412 4.340 -0.004 0.000 0.214 170 Q C 1.194 177.071 176.000 -0.204 0.000 1.043 170 Q CA 0.160 55.830 55.803 -0.222 0.000 0.983 170 Q CB 0.733 29.357 28.738 -0.190 0.000 1.211 170 Q HN 0.874 nan 8.270 nan 0.000 0.564 171 S N 0.579 116.194 115.700 -0.141 0.000 2.399 171 S HA -0.181 4.287 4.470 -0.004 0.000 0.231 171 S C 1.203 175.727 174.600 -0.127 0.000 1.022 171 S CA 1.497 59.626 58.200 -0.118 0.000 0.983 171 S CB -0.375 62.775 63.200 -0.084 0.000 0.803 171 S HN 0.779 nan 8.310 nan 0.000 0.480 172 N N 1.814 120.433 118.700 -0.135 0.000 2.461 172 N HA -0.003 4.734 4.740 -0.004 0.000 0.188 172 N C -0.100 175.294 175.510 -0.192 0.000 1.134 172 N CA 0.630 53.597 53.050 -0.138 0.000 0.878 172 N CB -1.382 37.037 38.487 -0.115 0.000 0.972 172 N HN 0.689 nan 8.380 nan 0.000 0.456 173 N N -1.449 117.107 118.700 -0.240 0.000 2.800 173 N HA -0.191 4.547 4.740 -0.004 0.000 0.250 173 N C -0.743 174.540 175.510 -0.378 0.000 1.078 173 N CA 0.676 53.532 53.050 -0.324 0.000 0.804 173 N CB -0.749 37.582 38.487 -0.261 0.000 1.135 173 N HN 0.450 nan 8.380 nan 0.000 0.565 174 K N -0.288 119.933 120.400 -0.298 0.000 2.399 174 K HA 0.482 4.800 4.320 -0.004 0.000 0.247 174 K C -0.505 175.901 176.600 -0.323 0.000 1.036 174 K CA -0.149 56.050 56.287 -0.148 0.000 0.977 174 K CB 0.471 32.912 32.500 -0.099 0.000 1.272 174 K HN -0.015 nan 8.250 nan 0.000 0.501 175 Y N 0.074 120.079 120.300 -0.491 0.000 2.598 175 Y HA 0.442 4.990 4.550 -0.003 0.000 0.340 175 Y C 0.068 175.414 175.900 -0.923 0.000 1.038 175 Y CA -1.052 56.626 58.100 -0.704 0.000 1.100 175 Y CB 1.692 39.656 38.460 -0.826 0.000 1.281 175 Y HN 0.444 nan 8.280 nan 0.000 0.488 176 M N 1.166 120.591 119.600 -0.292 0.000 2.593 176 M HA 1.026 5.503 4.480 -0.004 0.000 0.290 176 M C -1.715 174.727 176.300 0.236 0.000 1.244 176 M CA -0.875 54.427 55.300 0.004 0.000 0.857 176 M CB 2.961 35.565 32.600 0.007 0.000 1.738 176 M HN 0.648 nan 8.290 nan 0.000 0.461 177 A N 1.072 124.085 122.820 0.322 0.000 2.604 177 A HA 0.844 5.162 4.320 -0.004 0.000 0.295 177 A C -1.120 176.546 177.584 0.137 0.000 1.067 177 A CA -0.439 51.743 52.037 0.242 0.000 0.683 177 A CB 1.680 20.844 19.000 0.273 0.000 1.281 177 A HN 1.101 nan 8.150 nan 0.000 0.407 178 S N 0.059 115.807 115.700 0.081 0.000 2.600 178 S HA 0.909 5.377 4.470 -0.004 0.000 0.300 178 S C -0.316 174.237 174.600 -0.079 0.000 1.087 178 S CA -0.570 57.601 58.200 -0.049 0.000 0.965 178 S CB 1.833 64.945 63.200 -0.147 0.000 1.089 178 S HN 1.511 nan 8.310 nan 0.000 0.496 179 S N 0.065 115.667 115.700 -0.163 0.000 2.548 179 S HA 0.754 5.221 4.470 -0.004 0.000 0.286 179 S C -2.065 172.515 174.600 -0.034 0.000 1.098 179 S CA -0.587 57.648 58.200 0.057 0.000 0.930 179 S CB 0.674 64.028 63.200 0.257 0.000 1.070 179 S HN 0.621 nan 8.310 nan 0.000 0.480 180 Y N 2.009 122.505 120.300 0.327 0.000 2.462 180 Y HA 0.683 5.230 4.550 -0.005 0.000 0.346 180 Y C -0.574 175.206 175.900 -0.200 0.000 0.976 180 Y CA -0.939 57.235 58.100 0.123 0.000 1.044 180 Y CB 1.667 40.151 38.460 0.040 0.000 1.230 180 Y HN 0.496 nan 8.280 nan 0.000 0.455 181 L N 3.111 124.094 121.223 -0.400 0.000 2.342 181 L HA 0.632 4.970 4.340 -0.004 0.000 0.276 181 L C -0.732 175.954 176.870 -0.306 0.000 0.997 181 L CA -0.186 54.238 54.840 -0.692 0.000 0.838 181 L CB 1.254 42.545 42.059 -1.280 0.000 1.224 181 L HN 0.655 nan 8.230 nan 0.000 0.416 182 T N 5.971 120.416 114.554 -0.182 0.000 2.794 182 T HA 0.789 5.136 4.350 -0.004 0.000 0.280 182 T C -0.521 174.126 174.700 -0.088 0.000 0.987 182 T CA -0.341 61.688 62.100 -0.119 0.000 0.993 182 T CB 1.147 69.964 68.868 -0.085 0.000 0.939 182 T HN 0.367 nan 8.240 nan 0.000 0.449 183 L N 1.444 122.628 121.223 -0.065 0.000 2.341 183 L HA 0.688 5.025 4.340 -0.004 0.000 0.254 183 L C 0.656 177.533 176.870 0.012 0.000 1.040 183 L CA -1.212 53.633 54.840 0.009 0.000 0.837 183 L CB 1.262 43.383 42.059 0.102 0.000 1.425 183 L HN 0.682 nan 8.230 nan 0.000 0.414 184 T N -2.196 112.390 114.554 0.054 0.000 2.882 184 T HA 0.507 4.855 4.350 -0.004 0.000 0.287 184 T C 1.148 175.909 174.700 0.102 0.000 1.014 184 T CA -0.094 62.036 62.100 0.050 0.000 1.049 184 T CB 1.395 70.295 68.868 0.053 0.000 1.001 184 T HN 0.737 nan 8.240 nan 0.000 0.525 185 A N 1.562 124.434 122.820 0.087 0.000 1.972 185 A HA 0.066 4.384 4.320 -0.004 0.000 0.219 185 A C 2.736 180.465 177.584 0.242 0.000 1.169 185 A CA 1.960 54.102 52.037 0.175 0.000 0.635 185 A CB -1.450 17.620 19.000 0.116 0.000 0.810 185 A HN 1.119 nan 8.150 nan 0.000 0.446 186 R N -0.589 120.000 120.500 0.149 0.000 2.073 186 R HA 0.094 4.432 4.340 -0.004 0.000 0.234 186 R C 2.563 178.947 176.300 0.139 0.000 1.134 186 R CA 2.271 58.442 56.100 0.118 0.000 0.952 186 R CB -1.701 nan 30.300 nan 0.000 0.850 186 R HN 0.938 nan 8.270 nan 0.000 0.433 187 A N -0.105 122.819 122.820 0.173 0.000 1.933 187 A HA -0.143 4.175 4.320 -0.004 0.000 0.218 187 A C 2.287 180.079 177.584 0.347 0.000 1.175 187 A CA 1.425 53.597 52.037 0.225 0.000 0.628 187 A CB -0.854 18.274 19.000 0.213 0.000 0.814 187 A HN 0.849 nan 8.150 nan 0.000 0.444 188 W N 1.056 122.444 121.300 0.147 0.000 2.358 188 W HA -0.163 4.495 4.660 -0.002 0.000 0.303 188 W C 1.364 178.001 176.519 0.195 0.000 1.208 188 W CA 1.751 59.200 57.345 0.173 0.000 1.274 188 W CB -0.161 29.321 29.460 0.036 0.000 1.138 188 W HN 0.515 nan 8.180 nan 0.000 0.515 189 E N 0.081 120.306 120.200 0.042 0.000 2.347 189 E HA -0.129 4.219 4.350 -0.004 0.000 0.196 189 E C 2.020 178.548 176.600 -0.119 0.000 1.008 189 E CA 0.543 56.875 56.400 -0.114 0.000 0.852 189 E CB -0.116 29.591 29.700 0.012 0.000 0.783 189 E HN 0.314 nan 8.360 nan 0.000 0.505 190 R N 0.073 120.513 120.500 -0.101 0.000 2.310 190 R HA 0.085 4.422 4.340 -0.004 0.000 0.202 190 R C 0.334 176.313 176.300 -0.535 0.000 0.933 190 R CA 0.396 56.322 56.100 -0.290 0.000 1.054 190 R CB 0.305 30.394 30.300 -0.352 0.000 0.985 190 R HN 0.152 nan 8.270 nan 0.000 0.489 191 H N -1.638 117.385 119.070 -0.078 0.000 2.821 191 H HA 0.263 4.816 4.556 -0.004 0.000 0.373 191 H C 0.266 175.471 175.328 -0.206 0.000 1.165 191 H CA -0.551 55.400 56.048 -0.162 0.000 1.154 191 H CB 2.423 32.042 29.762 -0.237 0.000 1.765 191 H HN -0.137 nan 8.280 nan 0.000 0.549 192 S N 0.534 116.164 115.700 -0.116 0.000 2.691 192 S HA 0.019 4.487 4.470 -0.004 0.000 0.241 192 S C 0.866 175.419 174.600 -0.077 0.000 1.077 192 S CA -0.165 57.980 58.200 -0.091 0.000 0.900 192 S CB 0.593 63.751 63.200 -0.071 0.000 0.805 192 S HN 0.413 nan 8.310 nan 0.000 0.529 193 S N 0.685 116.275 115.700 -0.183 0.000 2.489 193 S HA 0.673 5.141 4.470 -0.004 0.000 0.291 193 S C -1.780 172.638 174.600 -0.304 0.000 1.151 193 S CA -0.529 57.615 58.200 -0.093 0.000 1.082 193 S CB 0.280 63.448 63.200 -0.054 0.000 1.019 193 S HN 0.301 nan 8.310 nan 0.000 0.492 194 Y N 1.783 122.153 120.300 0.116 0.000 2.391 194 Y HA 0.515 5.063 4.550 -0.003 0.000 0.341 194 Y C 0.285 176.288 175.900 0.172 0.000 0.965 194 Y CA -0.644 57.571 58.100 0.191 0.000 1.067 194 Y CB 2.217 40.858 38.460 0.301 0.000 1.199 194 Y HN 0.526 nan 8.280 nan 0.000 0.450 195 S N 1.597 117.468 115.700 0.285 0.000 2.536 195 S HA 0.519 4.987 4.470 -0.004 0.000 0.287 195 S C -1.436 173.148 174.600 -0.026 0.000 1.101 195 S CA -0.735 57.529 58.200 0.108 0.000 0.950 195 S CB 1.771 64.988 63.200 0.028 0.000 1.056 195 S HN 0.762 nan 8.310 nan 0.000 0.481 196 c N 3.546 121.971 118.600 -0.291 0.000 2.319 196 c HA 0.602 5.170 4.570 -0.004 0.000 0.323 196 c C -0.887 172.961 174.090 -0.405 0.000 1.277 196 c CA -0.243 55.667 56.329 -0.698 0.000 1.517 196 c CB -0.267 41.713 42.510 -0.884 0.000 2.206 196 c HN 0.883 nan 8.230 nan 0.000 0.486 197 Q N 4.491 124.069 119.800 -0.369 0.000 2.325 197 Q HA 0.612 4.949 4.340 -0.004 0.000 0.270 197 Q C -1.222 174.629 176.000 -0.248 0.000 1.020 197 Q CA -0.558 55.098 55.803 -0.245 0.000 0.785 197 Q CB 2.477 31.114 28.738 -0.168 0.000 1.259 197 Q HN 0.631 nan 8.270 nan 0.000 0.452 198 V N 2.310 122.085 119.914 -0.232 0.000 2.444 198 V HA 0.385 4.503 4.120 -0.004 0.000 0.294 198 V C -0.314 175.661 176.094 -0.198 0.000 1.022 198 V CA -0.564 61.601 62.300 -0.226 0.000 0.850 198 V CB 1.893 33.569 31.823 -0.245 0.000 0.992 198 V HN 0.746 nan 8.190 nan 0.000 0.426 199 T N 4.661 119.119 114.554 -0.160 0.000 2.771 199 T HA 0.441 4.789 4.350 -0.004 0.000 0.281 199 T C -0.614 174.049 174.700 -0.062 0.000 0.982 199 T CA -0.251 61.775 62.100 -0.122 0.000 0.978 199 T CB 0.428 69.236 68.868 -0.099 0.000 0.930 199 T HN 0.744 nan 8.240 nan 0.000 0.447 200 H N 2.901 121.908 119.070 -0.105 0.000 2.609 200 H HA 0.165 4.719 4.556 -0.003 0.000 0.344 200 H C -0.473 174.871 175.328 0.027 0.000 1.040 200 H CA -0.495 55.512 56.048 -0.068 0.000 1.216 200 H CB 0.962 30.690 29.762 -0.057 0.000 1.529 200 H HN 0.587 nan 8.280 nan 0.000 0.519 201 E N 3.562 123.510 120.200 -0.418 0.000 2.183 201 E HA -0.215 4.133 4.350 -0.004 0.000 0.196 201 E C 1.069 177.615 176.600 -0.089 0.000 1.364 201 E CA 1.187 57.414 56.400 -0.289 0.000 0.700 201 E CB -1.782 27.703 29.700 -0.360 0.000 1.106 201 E HN 1.112 nan 8.360 nan 0.000 0.347 202 G N 0.444 109.210 108.800 -0.057 0.000 2.220 202 G HA2 -0.387 3.571 3.960 -0.004 0.000 0.269 202 G HA3 -0.387 3.571 3.960 -0.004 0.000 0.269 202 G C 0.158 175.091 174.900 0.054 0.000 0.977 202 G CA 1.060 46.154 45.100 -0.011 0.000 0.634 202 G HN 0.853 nan 8.290 nan 0.000 0.539 203 H N 0.628 119.672 119.070 -0.043 0.000 2.492 203 H HA 0.720 5.273 4.556 -0.004 0.000 0.345 203 H C -0.769 174.546 175.328 -0.022 0.000 1.136 203 H CA 0.309 56.343 56.048 -0.023 0.000 1.202 203 H CB 1.599 31.357 29.762 -0.007 0.000 1.524 203 H HN 0.023 nan 8.280 nan 0.000 0.506 204 T N 4.361 118.638 114.554 -0.462 0.000 2.829 204 T HA 0.366 4.713 4.350 -0.004 0.000 0.282 204 T C -0.050 174.324 174.700 -0.543 0.000 0.990 204 T CA -0.600 61.248 62.100 -0.420 0.000 1.028 204 T CB 1.288 70.028 68.868 -0.213 0.000 0.951 204 T HN 0.395 nan 8.240 nan 0.000 0.460 205 V N 2.899 122.575 119.914 -0.396 0.000 2.581 205 V HA 0.576 4.694 4.120 -0.004 0.000 0.303 205 V C 0.004 175.983 176.094 -0.191 0.000 1.041 205 V CA -0.773 61.375 62.300 -0.253 0.000 0.907 205 V CB 1.724 33.443 31.823 -0.174 0.000 0.994 205 V HN 0.914 nan 8.190 nan 0.000 0.442 206 E N 2.940 123.053 120.200 -0.144 0.000 2.272 206 E HA 0.662 5.010 4.350 -0.004 0.000 0.269 206 E C -1.398 175.135 176.600 -0.110 0.000 0.877 206 E CA -0.925 55.395 56.400 -0.133 0.000 0.755 206 E CB 2.049 31.687 29.700 -0.103 0.000 1.192 206 E HN 0.515 nan 8.360 nan 0.000 0.422 207 K N 1.361 121.687 120.400 -0.123 0.000 2.397 207 K HA 0.527 4.845 4.320 -0.004 0.000 0.253 207 K C -1.687 174.881 176.600 -0.054 0.000 0.932 207 K CA -0.517 55.713 56.287 -0.095 0.000 0.795 207 K CB 2.205 34.627 32.500 -0.131 0.000 1.159 207 K HN 0.460 nan 8.250 nan 0.000 0.424 208 S N 2.393 118.090 115.700 -0.005 0.000 2.599 208 S HA 0.808 5.276 4.470 -0.004 0.000 0.287 208 S C -1.367 173.287 174.600 0.090 0.000 1.105 208 S CA -0.962 57.272 58.200 0.056 0.000 0.899 208 S CB 1.126 64.351 63.200 0.042 0.000 1.100 208 S HN 0.449 nan 8.310 nan 0.000 0.482 209 L N -1.446 119.878 121.223 0.169 0.000 2.403 209 L HA 0.961 5.299 4.340 -0.004 0.000 0.253 209 L C -0.736 176.266 176.870 0.220 0.000 1.045 209 L CA -0.653 54.292 54.840 0.175 0.000 0.845 209 L CB 1.442 43.622 42.059 0.201 0.000 1.447 209 L HN 0.500 nan 8.230 nan 0.000 0.411 210 S N -0.392 115.412 115.700 0.173 0.000 2.513 210 S HA 0.579 5.047 4.470 -0.004 0.000 0.299 210 S C -0.679 173.996 174.600 0.126 0.000 1.087 210 S CA -0.743 57.540 58.200 0.139 0.000 1.012 210 S CB 1.729 64.971 63.200 0.069 0.000 1.044 210 S HN 0.672 nan 8.310 nan 0.000 0.485 211 R N 2.040 122.565 120.500 0.041 0.000 2.309 211 R HA 0.517 4.855 4.340 -0.004 0.000 0.331 211 R C -0.168 176.116 176.300 -0.027 0.000 1.116 211 R CA 0.382 56.421 56.100 -0.101 0.000 0.970 211 R CB -0.656 29.355 30.300 -0.482 0.000 1.024 211 R HN 0.846 nan 8.270 nan 0.000 0.472 212 A N 0.000 122.846 122.820 0.043 0.000 2.254 212 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 212 A CA 0.000 52.058 52.037 0.035 0.000 0.836 212 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486