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 1rvc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.276 58.200 0.126 0.000 1.107 2 S CB 0.000 63.238 63.200 0.063 0.000 0.593 3 L N 1.515 122.628 121.223 -0.183 0.000 2.017 3 L HA 0.175 4.524 4.340 0.016 0.000 0.208 3 L C 2.684 179.428 176.870 -0.211 0.000 1.073 3 L CA 2.303 56.800 54.840 -0.570 0.000 0.745 3 L CB -0.712 41.091 42.059 -0.427 0.000 0.894 3 L HN 0.888 nan 8.230 nan 0.000 0.432 4 R N -0.465 119.982 120.500 -0.088 0.000 2.080 4 R HA -0.186 4.164 4.340 0.016 0.000 0.236 4 R C 2.426 178.581 176.300 -0.242 0.000 1.137 4 R CA 2.011 57.938 56.100 -0.290 0.000 0.943 4 R CB -0.460 29.596 30.300 -0.406 0.000 0.846 4 R HN 0.690 nan 8.270 nan 0.000 0.431 5 S N 0.152 115.767 115.700 -0.142 0.000 2.382 5 S HA -0.128 4.352 4.470 0.016 0.000 0.228 5 S C 1.447 176.006 174.600 -0.069 0.000 1.027 5 S CA 1.364 59.502 58.200 -0.104 0.000 0.991 5 S CB -0.252 62.914 63.200 -0.055 0.000 0.823 5 S HN 0.334 nan 8.310 nan 0.000 0.469 6 D N 1.442 121.819 120.400 -0.038 0.000 2.097 6 D HA 0.018 4.668 4.640 0.016 0.000 0.197 6 D C 1.900 178.186 176.300 -0.023 0.000 0.984 6 D CA 0.769 54.774 54.000 0.008 0.000 0.826 6 D CB -0.564 40.296 40.800 0.100 0.000 0.973 6 D HN 0.319 nan 8.370 nan 0.000 0.460 7 L N 0.996 122.176 121.223 -0.072 0.000 2.012 7 L HA -0.119 4.231 4.340 0.016 0.000 0.210 7 L C 2.167 178.996 176.870 -0.068 0.000 1.073 7 L CA 1.368 56.165 54.840 -0.072 0.000 0.748 7 L CB -0.543 41.466 42.059 -0.084 0.000 0.891 7 L HN 0.025 nan 8.230 nan 0.000 0.431 8 I N -0.449 120.059 120.570 -0.104 0.000 2.163 8 I HA -0.333 3.847 4.170 0.016 0.000 0.243 8 I C 2.083 178.196 176.117 -0.006 0.000 1.085 8 I CA 1.444 62.694 61.300 -0.083 0.000 1.347 8 I CB -0.580 37.339 38.000 -0.135 0.000 1.044 8 I HN 0.356 nan 8.210 nan 0.000 0.408 9 N N 1.086 119.779 118.700 -0.011 0.000 2.120 9 N HA -0.133 4.617 4.740 0.016 0.000 0.188 9 N C 1.869 177.438 175.510 0.098 0.000 1.024 9 N CA 1.659 54.734 53.050 0.043 0.000 0.852 9 N CB -0.398 38.101 38.487 0.019 0.000 1.003 9 N HN 0.364 nan 8.380 nan 0.000 0.424 10 A N 0.649 123.502 122.820 0.056 0.000 1.902 10 A HA -0.048 4.282 4.320 0.016 0.000 0.217 10 A C 2.286 179.911 177.584 0.068 0.000 1.181 10 A CA 0.951 53.019 52.037 0.052 0.000 0.623 10 A CB -0.750 18.258 19.000 0.013 0.000 0.818 10 A HN 0.224 nan 8.150 nan 0.000 0.443 11 L N -2.327 118.933 121.223 0.062 0.000 2.017 11 L HA -0.196 4.154 4.340 0.016 0.000 0.208 11 L C 2.598 179.560 176.870 0.153 0.000 1.073 11 L CA 1.855 56.747 54.840 0.087 0.000 0.745 11 L CB -0.668 41.406 42.059 0.026 0.000 0.894 11 L HN 0.563 nan 8.230 nan 0.000 0.432 12 Y N 0.899 121.213 120.300 0.024 0.000 2.165 12 Y HA -0.335 4.225 4.550 0.016 0.000 0.286 12 Y C 2.310 178.250 175.900 0.066 0.000 1.155 12 Y CA 2.108 60.230 58.100 0.037 0.000 1.164 12 Y CB -0.162 38.310 38.460 0.021 0.000 0.978 12 Y HN 0.273 nan 8.280 nan 0.000 0.513 13 D N -0.501 120.003 120.400 0.174 0.000 2.091 13 D HA -0.185 4.464 4.640 0.016 0.000 0.199 13 D C 2.076 178.435 176.300 0.099 0.000 0.980 13 D CA 1.485 55.547 54.000 0.104 0.000 0.831 13 D CB -0.195 40.681 40.800 0.127 0.000 0.987 13 D HN 0.374 nan 8.370 nan 0.000 0.460 14 E N 0.110 120.409 120.200 0.164 0.000 2.085 14 E HA -0.223 4.137 4.350 0.016 0.000 0.194 14 E C 1.763 178.626 176.600 0.438 0.000 0.994 14 E CA 1.343 57.921 56.400 0.296 0.000 0.801 14 E CB -0.390 29.388 29.700 0.131 0.000 0.743 14 E HN 0.253 nan 8.360 nan 0.000 0.453 15 N N -0.404 118.497 118.700 0.334 0.000 2.223 15 N HA -0.168 4.582 4.740 0.016 0.000 0.185 15 N C 1.618 177.154 175.510 0.044 0.000 1.016 15 N CA 1.468 54.654 53.050 0.226 0.000 0.863 15 N CB 0.071 38.613 38.487 0.092 0.000 0.983 15 N HN 0.263 nan 8.380 nan 0.000 0.429 16 Q N -0.591 119.179 119.800 -0.051 0.000 2.163 16 Q HA 0.041 4.391 4.340 0.016 0.000 0.198 16 Q C 1.391 177.348 176.000 -0.073 0.000 0.954 16 Q CA 0.822 56.561 55.803 -0.106 0.000 0.851 16 Q CB 0.172 28.795 28.738 -0.192 0.000 0.928 16 Q HN 0.355 nan 8.270 nan 0.000 0.459 17 K N -0.624 119.726 120.400 -0.085 0.000 2.400 17 K HA 0.046 4.376 4.320 0.016 0.000 0.194 17 K C -0.455 175.852 176.600 -0.488 0.000 1.033 17 K CA 0.399 56.512 56.287 -0.290 0.000 1.021 17 K CB 0.509 32.779 32.500 -0.384 0.000 0.808 17 K HN 0.033 nan 8.250 nan 0.000 0.505 18 Y N 0.160 120.539 120.300 0.133 0.000 2.425 18 Y HA 0.286 4.846 4.550 0.016 0.000 0.344 18 Y C -0.889 175.086 175.900 0.125 0.000 0.969 18 Y CA -1.577 56.624 58.100 0.168 0.000 1.052 18 Y CB 1.775 40.413 38.460 0.296 0.000 1.215 18 Y HN -0.176 nan 8.280 nan 0.000 0.451 19 D N 1.891 122.454 120.400 0.271 0.000 2.505 19 D HA 0.363 5.013 4.640 0.016 0.000 0.250 19 D C -0.926 175.498 176.300 0.207 0.000 1.164 19 D CA -0.327 53.808 54.000 0.226 0.000 0.870 19 D CB 2.054 42.965 40.800 0.184 0.000 1.160 19 D HN 0.165 nan 8.370 nan 0.000 0.549 20 V N 2.007 122.021 119.914 0.166 0.000 2.572 20 V HA 0.094 4.224 4.120 0.016 0.000 0.291 20 V C 1.433 177.603 176.094 0.127 0.000 1.039 20 V CA -0.146 62.221 62.300 0.111 0.000 1.055 20 V CB 0.843 32.667 31.823 0.001 0.000 0.969 20 V HN 0.908 nan 8.190 nan 0.000 0.482 21 C N 1.580 120.909 119.300 0.049 0.000 3.882 21 C HA 0.769 5.238 4.460 0.016 0.000 0.340 21 C C 0.728 175.700 174.990 -0.029 0.000 1.563 21 C CA 0.031 59.041 59.018 -0.014 0.000 1.870 21 C CB -0.676 27.023 27.740 -0.069 0.000 2.795 21 C HN 1.099 nan 8.230 nan 0.000 0.692 22 G N 1.164 109.966 108.800 0.003 0.000 2.349 22 G HA2 0.519 4.489 3.960 0.016 0.000 0.294 22 G HA3 0.519 4.489 3.960 0.016 0.000 0.294 22 G C -1.610 173.322 174.900 0.053 0.000 1.380 22 G CA -0.277 44.840 45.100 0.029 0.000 0.811 22 G HN 0.876 nan 8.290 nan 0.000 0.519 23 I N -1.231 119.399 120.570 0.100 0.000 2.412 23 I HA 0.842 5.022 4.170 0.016 0.000 0.296 23 I C -0.527 175.693 176.117 0.170 0.000 0.987 23 I CA -1.088 60.271 61.300 0.099 0.000 1.180 23 I CB 1.945 39.981 38.000 0.059 0.000 1.340 23 I HN 0.556 nan 8.210 nan 0.000 0.455 24 I N 5.098 125.741 120.570 0.122 0.000 2.493 24 I HA 0.465 4.645 4.170 0.016 0.000 0.298 24 I C 0.315 176.511 176.117 0.131 0.000 0.998 24 I CA -0.284 61.096 61.300 0.134 0.000 1.137 24 I CB 1.921 39.967 38.000 0.077 0.000 1.310 24 I HN 0.948 nan 8.210 nan 0.000 0.445 25 S N 5.297 121.098 115.700 0.168 0.000 2.654 25 S HA 0.516 4.995 4.470 0.016 0.000 0.283 25 S C 0.996 175.645 174.600 0.081 0.000 1.180 25 S CA -0.100 58.181 58.200 0.135 0.000 1.021 25 S CB 1.775 65.102 63.200 0.211 0.000 1.018 25 S HN 0.816 nan 8.310 nan 0.000 0.532 26 A N 0.849 123.703 122.820 0.057 0.000 2.076 26 A HA -0.031 4.299 4.320 0.016 0.000 0.220 26 A C 1.590 179.197 177.584 0.037 0.000 1.160 26 A CA 1.538 53.599 52.037 0.039 0.000 0.653 26 A CB -0.863 18.154 19.000 0.028 0.000 0.801 26 A HN 0.870 nan 8.150 nan 0.000 0.455 27 E N -1.476 118.751 120.200 0.046 0.000 2.489 27 E HA 0.328 4.687 4.350 0.016 0.000 0.193 27 E C 1.206 177.826 176.600 0.033 0.000 1.057 27 E CA 0.694 57.116 56.400 0.037 0.000 0.866 27 E CB -0.081 29.643 29.700 0.040 0.000 0.916 27 E HN 0.719 nan 8.360 nan 0.000 0.500 28 G N 0.839 109.663 108.800 0.040 0.000 2.175 28 G HA2 -0.335 3.635 3.960 0.016 0.000 0.244 28 G HA3 -0.335 3.635 3.960 0.016 0.000 0.244 28 G C 0.269 175.181 174.900 0.020 0.000 0.982 28 G CA 0.106 45.224 45.100 0.030 0.000 0.641 28 G HN 0.237 nan 8.290 nan 0.000 0.527 29 K N 0.461 120.874 120.400 0.022 0.000 2.205 29 K HA 0.656 4.986 4.320 0.016 0.000 0.279 29 K C 0.173 176.729 176.600 -0.074 0.000 1.027 29 K CA -0.558 55.691 56.287 -0.064 0.000 0.932 29 K CB 0.350 32.788 32.500 -0.103 0.000 1.032 29 K HN 0.254 nan 8.250 nan 0.000 0.466 30 I N 4.414 124.894 120.570 -0.151 0.000 2.404 30 I HA 0.240 4.420 4.170 0.016 0.000 0.293 30 I C -1.032 174.972 176.117 -0.188 0.000 0.992 30 I CA -1.021 60.250 61.300 -0.049 0.000 1.149 30 I CB 1.068 39.089 38.000 0.035 0.000 1.315 30 I HN 0.494 nan 8.210 nan 0.000 0.446 31 Y N 5.820 126.165 120.300 0.076 0.000 2.352 31 Y HA 0.461 5.023 4.550 0.020 0.000 0.339 31 Y C -2.329 173.608 175.900 0.062 0.000 0.992 31 Y CA -2.883 55.261 58.100 0.075 0.000 1.100 31 Y CB 0.915 39.395 38.460 0.033 0.000 1.192 31 Y HN 0.350 nan 8.280 nan 0.000 0.458 32 P HA 0.141 nan 4.420 nan 0.000 0.272 32 P C -0.620 176.720 177.300 0.067 0.000 1.240 32 P CA -0.250 62.912 63.100 0.103 0.000 0.791 32 P CB 0.780 32.558 31.700 0.131 0.000 0.978 33 L N 0.496 121.726 121.223 0.011 0.000 2.379 33 L HA 0.576 4.925 4.340 0.016 0.000 0.269 33 L C 1.257 178.109 176.870 -0.030 0.000 1.084 33 L CA -0.513 54.314 54.840 -0.022 0.000 0.802 33 L CB 0.732 42.761 42.059 -0.051 0.000 1.175 33 L HN 0.428 nan 8.230 nan 0.000 0.448 34 G N -0.456 108.315 108.800 -0.049 0.000 2.502 34 G HA2 0.350 4.320 3.960 0.016 0.000 0.305 34 G HA3 0.350 4.320 3.960 0.016 0.000 0.305 34 G C 0.422 175.278 174.900 -0.073 0.000 1.190 34 G CA -0.226 44.846 45.100 -0.047 0.000 0.933 34 G HN 0.687 nan 8.290 nan 0.000 0.503 35 S N -1.151 114.518 115.700 -0.053 0.000 2.572 35 S HA 0.161 4.640 4.470 0.016 0.000 0.228 35 S C -0.022 174.561 174.600 -0.028 0.000 0.963 35 S CA -0.176 57.999 58.200 -0.041 0.000 0.939 35 S CB -0.159 63.048 63.200 0.011 0.000 0.804 35 S HN 0.654 nan 8.310 nan 0.000 0.480 36 D N 0.374 120.737 120.400 -0.061 0.000 2.326 36 D HA 0.368 5.018 4.640 0.016 0.000 0.251 36 D C 0.903 177.196 176.300 -0.011 0.000 1.023 36 D CA -0.705 53.276 54.000 -0.032 0.000 0.966 36 D CB 0.201 40.967 40.800 -0.058 0.000 1.156 36 D HN -0.075 nan 8.370 nan 0.000 0.494 37 T N -0.684 113.936 114.554 0.110 0.000 2.759 37 T HA -0.240 4.120 4.350 0.016 0.000 0.269 37 T C 1.563 176.282 174.700 0.031 0.000 1.042 37 T CA 1.696 63.894 62.100 0.164 0.000 1.140 37 T CB -0.267 68.765 68.868 0.272 0.000 0.864 37 T HN 0.603 nan 8.240 nan 0.000 0.455 38 K N 0.939 121.345 120.400 0.010 0.000 2.089 38 K HA -0.167 4.163 4.320 0.016 0.000 0.210 38 K C 2.082 178.644 176.600 -0.065 0.000 1.048 38 K CA 1.568 57.847 56.287 -0.013 0.000 0.926 38 K CB -0.341 32.150 32.500 -0.015 0.000 0.714 38 K HN 0.243 nan 8.250 nan 0.000 0.448 39 V N 1.364 121.212 119.914 -0.110 0.000 2.302 39 V HA -0.179 3.951 4.120 0.016 0.000 0.243 39 V C 2.364 178.284 176.094 -0.290 0.000 1.036 39 V CA 1.370 63.570 62.300 -0.168 0.000 1.020 39 V CB -0.315 31.409 31.823 -0.164 0.000 0.657 39 V HN 0.291 nan 8.190 nan 0.000 0.453 40 L N 1.001 121.973 121.223 -0.418 0.000 2.083 40 L HA -0.157 4.193 4.340 0.016 0.000 0.209 40 L C 2.757 179.207 176.870 -0.700 0.000 1.083 40 L CA 1.778 56.140 54.840 -0.796 0.000 0.752 40 L CB -0.762 40.635 42.059 -1.103 0.000 0.899 40 L HN 0.553 nan 8.230 nan 0.000 0.433 41 S N -1.491 114.070 115.700 -0.233 0.000 2.368 41 S HA -0.196 4.284 4.470 0.016 0.000 0.225 41 S C 1.949 176.506 174.600 -0.071 0.000 1.030 41 S CA 1.715 59.902 58.200 -0.022 0.000 0.999 41 S CB -0.841 62.413 63.200 0.089 0.000 0.844 41 S HN 0.353 nan 8.310 nan 0.000 0.459 42 T N 2.339 116.822 114.554 -0.118 0.000 2.746 42 T HA 0.072 4.432 4.350 0.016 0.000 0.267 42 T C 1.676 176.306 174.700 -0.117 0.000 1.039 42 T CA 1.383 63.431 62.100 -0.087 0.000 1.142 42 T CB -0.448 68.368 68.868 -0.086 0.000 0.866 42 T HN 0.264 nan 8.240 nan 0.000 0.444 43 I N 0.688 121.103 120.570 -0.258 0.000 2.226 43 I HA -0.051 4.129 4.170 0.016 0.000 0.245 43 I C 1.806 177.815 176.117 -0.180 0.000 1.100 43 I CA 0.989 62.125 61.300 -0.274 0.000 1.374 43 I CB -0.649 37.078 38.000 -0.455 0.000 1.057 43 I HN 0.145 nan 8.210 nan 0.000 0.413 44 F N 0.753 120.539 119.950 -0.272 0.000 2.171 44 F HA -0.147 4.393 4.527 0.021 0.000 0.300 44 F C 2.510 178.218 175.800 -0.154 0.000 1.090 44 F CA 1.011 58.733 58.000 -0.462 0.000 1.293 44 F CB -1.131 37.314 39.000 -0.925 0.000 1.013 44 F HN 0.200 nan 8.300 nan 0.000 0.486 45 E N 0.262 120.546 120.200 0.140 0.000 2.031 45 E HA -0.187 4.173 4.350 0.016 0.000 0.193 45 E C 2.369 179.102 176.600 0.222 0.000 0.994 45 E CA 1.133 57.659 56.400 0.211 0.000 0.800 45 E CB -0.384 29.404 29.700 0.146 0.000 0.752 45 E HN 0.330 nan 8.360 nan 0.000 0.447 46 L N 0.146 121.458 121.223 0.147 0.000 2.079 46 L HA -0.189 4.161 4.340 0.016 0.000 0.210 46 L C 2.455 179.417 176.870 0.152 0.000 1.081 46 L CA 0.882 55.800 54.840 0.130 0.000 0.752 46 L CB -0.426 41.677 42.059 0.074 0.000 0.896 46 L HN 0.156 nan 8.230 nan 0.000 0.433 47 F N 0.696 120.659 119.950 0.023 0.000 2.134 47 F HA -0.215 4.320 4.527 0.013 0.000 0.299 47 F C 2.579 178.404 175.800 0.041 0.000 1.097 47 F CA 1.771 59.783 58.000 0.021 0.000 1.264 47 F CB -0.159 38.861 39.000 0.033 0.000 1.001 47 F HN -0.065 nan 8.300 nan 0.000 0.479 48 S N 0.442 116.225 115.700 0.139 0.000 2.406 48 S HA -0.111 4.369 4.470 0.016 0.000 0.228 48 S C 1.879 176.411 174.600 -0.115 0.000 1.020 48 S CA 0.825 59.045 58.200 0.034 0.000 0.965 48 S CB -0.306 63.022 63.200 0.212 0.000 0.798 48 S HN 0.370 nan 8.310 nan 0.000 0.488 49 R N 1.502 121.994 120.500 -0.014 0.000 2.136 49 R HA -0.141 4.209 4.340 0.016 0.000 0.242 49 R C -0.528 175.691 176.300 -0.135 0.000 1.131 49 R CA 2.015 58.086 56.100 -0.048 0.000 0.937 49 R CB -1.966 28.436 30.300 0.169 0.000 0.863 49 R HN 0.407 nan 8.270 nan 0.000 0.435 50 P HA -0.151 nan 4.420 nan 0.000 0.218 50 P C 1.362 178.571 177.300 -0.151 0.000 1.149 50 P CA 1.498 64.524 63.100 -0.123 0.000 0.817 50 P CB -0.107 31.513 31.700 -0.134 0.000 0.785 51 I N -0.516 119.935 120.570 -0.197 0.000 2.202 51 I HA -0.209 3.970 4.170 0.016 0.000 0.242 51 I C 2.732 178.757 176.117 -0.153 0.000 1.091 51 I CA 1.270 62.468 61.300 -0.170 0.000 1.368 51 I CB -0.607 37.280 38.000 -0.190 0.000 1.058 51 I HN -0.186 nan 8.210 nan 0.000 0.410 52 I N 0.916 121.351 120.570 -0.225 0.000 2.163 52 I HA -0.341 3.839 4.170 0.016 0.000 0.243 52 I C 2.372 178.374 176.117 -0.193 0.000 1.085 52 I CA 1.929 63.068 61.300 -0.269 0.000 1.347 52 I CB -0.530 37.134 38.000 -0.560 0.000 1.044 52 I HN 0.334 nan 8.210 nan 0.000 0.408 53 N N 1.109 119.704 118.700 -0.175 0.000 2.166 53 N HA -0.252 4.498 4.740 0.016 0.000 0.186 53 N C 1.851 177.333 175.510 -0.046 0.000 1.019 53 N CA 1.460 54.458 53.050 -0.086 0.000 0.856 53 N CB -0.091 38.364 38.487 -0.054 0.000 0.993 53 N HN 0.186 nan 8.380 nan 0.000 0.426 54 K N 0.017 120.385 120.400 -0.054 0.000 2.002 54 K HA -0.085 4.245 4.320 0.016 0.000 0.209 54 K C 1.617 178.224 176.600 0.012 0.000 1.048 54 K CA 1.187 57.459 56.287 -0.024 0.000 0.930 54 K CB -0.075 32.403 32.500 -0.037 0.000 0.714 54 K HN 0.156 nan 8.250 nan 0.000 0.438 55 I N 1.505 122.078 120.570 0.005 0.000 2.315 55 I HA -0.162 4.018 4.170 0.016 0.000 0.248 55 I C 2.545 178.732 176.117 0.118 0.000 1.117 55 I CA 1.240 62.579 61.300 0.064 0.000 1.404 55 I CB -1.555 36.449 38.000 0.006 0.000 1.071 55 I HN 0.233 nan 8.210 nan 0.000 0.419 56 A N 0.402 123.244 122.820 0.037 0.000 1.877 56 A HA -0.238 4.092 4.320 0.016 0.000 0.216 56 A C 2.377 180.064 177.584 0.172 0.000 1.186 56 A CA 1.742 53.823 52.037 0.073 0.000 0.620 56 A CB -0.700 18.300 19.000 0.001 0.000 0.822 56 A HN 0.474 nan 8.150 nan 0.000 0.443 57 E N -0.197 120.059 120.200 0.094 0.000 2.110 57 E HA -0.242 4.118 4.350 0.016 0.000 0.193 57 E C 2.046 178.694 176.600 0.079 0.000 0.988 57 E CA 1.439 57.879 56.400 0.067 0.000 0.804 57 E CB -0.123 29.593 29.700 0.027 0.000 0.745 57 E HN 0.628 nan 8.360 nan 0.000 0.458 58 K N -0.267 120.198 120.400 0.108 0.000 2.209 58 K HA -0.152 4.178 4.320 0.016 0.000 0.204 58 K C 1.168 177.767 176.600 -0.002 0.000 1.048 58 K CA 1.210 57.530 56.287 0.055 0.000 0.940 58 K CB -0.021 32.526 32.500 0.079 0.000 0.729 58 K HN 0.338 nan 8.250 nan 0.000 0.451 59 H N -1.276 117.856 119.070 0.103 0.000 2.520 59 H HA 0.121 4.687 4.556 0.017 0.000 0.284 59 H C 0.544 175.910 175.328 0.063 0.000 1.037 59 H CA 0.409 56.547 56.048 0.149 0.000 1.168 59 H CB 0.950 30.902 29.762 0.317 0.000 1.497 59 H HN 0.501 nan 8.280 nan 0.000 0.547 60 G N 1.082 109.934 108.800 0.087 0.000 2.176 60 G HA2 -0.303 3.667 3.960 0.016 0.000 0.252 60 G HA3 -0.303 3.667 3.960 0.016 0.000 0.252 60 G C -0.490 174.307 174.900 -0.172 0.000 1.024 60 G CA -0.026 45.035 45.100 -0.066 0.000 0.755 60 G HN 0.370 nan 8.290 nan 0.000 0.507 61 Y N -0.592 119.679 120.300 -0.049 0.000 2.361 61 Y HA 0.657 5.218 4.550 0.018 0.000 0.332 61 Y C 1.259 177.048 175.900 -0.185 0.000 1.101 61 Y CA -0.972 57.051 58.100 -0.128 0.000 1.137 61 Y CB 1.015 39.422 38.460 -0.088 0.000 1.207 61 Y HN 0.141 nan 8.280 nan 0.000 0.463 62 I N 3.029 123.484 120.570 -0.193 0.000 2.499 62 I HA 0.320 4.500 4.170 0.016 0.000 0.296 62 I C -0.795 175.256 176.117 -0.112 0.000 0.992 62 I CA -0.823 60.328 61.300 -0.247 0.000 1.297 62 I CB 1.058 38.719 38.000 -0.565 0.000 1.410 62 I HN 0.181 nan 8.210 nan 0.000 0.507 63 V N 5.429 125.339 119.914 -0.006 0.000 2.409 63 V HA 0.374 4.504 4.120 0.016 0.000 0.291 63 V C -0.309 175.874 176.094 0.148 0.000 1.020 63 V CA -0.603 61.750 62.300 0.088 0.000 0.848 63 V CB 1.479 33.349 31.823 0.079 0.000 0.990 63 V HN 0.709 nan 8.190 nan 0.000 0.430 64 E N 3.288 123.619 120.200 0.219 0.000 2.248 64 E HA 0.556 4.916 4.350 0.016 0.000 0.267 64 E C -1.079 175.629 176.600 0.181 0.000 0.877 64 E CA -0.722 55.808 56.400 0.217 0.000 0.759 64 E CB 2.872 32.753 29.700 0.302 0.000 1.182 64 E HN 0.693 nan 8.360 nan 0.000 0.418 65 E N 2.088 122.350 120.200 0.104 0.000 2.222 65 E HA 0.363 4.723 4.350 0.016 0.000 0.267 65 E C -2.395 174.203 176.600 -0.004 0.000 0.963 65 E CA -2.178 54.214 56.400 -0.014 0.000 0.837 65 E CB 1.089 30.759 29.700 -0.049 0.000 1.183 65 E HN 0.194 nan 8.360 nan 0.000 0.403 66 P HA -0.034 nan 4.420 nan 0.000 0.265 66 P C -0.112 177.176 177.300 -0.019 0.000 1.187 66 P CA 0.294 63.395 63.100 0.002 0.000 0.766 66 P CB 0.651 32.353 31.700 0.004 0.000 0.820 67 K N 0.846 121.236 120.400 -0.016 0.000 2.137 67 K HA -0.011 4.319 4.320 0.016 0.000 0.202 67 K C 0.541 177.081 176.600 -0.099 0.000 1.052 67 K CA 0.895 57.157 56.287 -0.041 0.000 0.961 67 K CB 0.164 32.647 32.500 -0.028 0.000 0.741 67 K HN 0.570 nan 8.250 nan 0.000 0.452 68 Q N 0.331 120.010 119.800 -0.201 0.000 2.309 68 Q HA 0.183 4.533 4.340 0.016 0.000 0.264 68 Q C 0.288 176.136 176.000 -0.254 0.000 1.008 68 Q CA -0.371 55.248 55.803 -0.307 0.000 0.853 68 Q CB 1.804 30.189 28.738 -0.588 0.000 1.314 68 Q HN 0.076 nan 8.270 nan 0.000 0.448 69 Q N 1.060 120.765 119.800 -0.159 0.000 2.234 69 Q HA -0.157 4.193 4.340 0.016 0.000 0.206 69 Q C 0.730 176.706 176.000 -0.040 0.000 0.980 69 Q CA 1.159 56.912 55.803 -0.083 0.000 0.869 69 Q CB 0.027 28.731 28.738 -0.057 0.000 0.912 69 Q HN 0.583 nan 8.270 nan 0.000 0.436 70 N N -0.196 118.471 118.700 -0.055 0.000 2.327 70 N HA -0.022 4.728 4.740 0.016 0.000 0.231 70 N C -0.741 174.925 175.510 0.260 0.000 1.130 70 N CA 0.088 53.180 53.050 0.069 0.000 0.845 70 N CB 0.112 38.635 38.487 0.060 0.000 1.073 70 N HN 0.068 nan 8.380 nan 0.000 0.496 71 H N 0.146 119.252 119.070 0.060 0.000 2.472 71 H HA 0.347 4.912 4.556 0.015 0.000 0.338 71 H C -1.156 174.235 175.328 0.106 0.000 1.133 71 H CA -1.045 55.054 56.048 0.085 0.000 1.216 71 H CB 0.987 30.769 29.762 0.033 0.000 1.497 71 H HN 0.219 nan 8.280 nan 0.000 0.500 72 Y N 4.453 124.796 120.300 0.071 0.000 2.419 72 Y HA 0.490 5.046 4.550 0.009 0.000 0.328 72 Y C -2.829 172.981 175.900 -0.151 0.000 1.162 72 Y CA -2.299 55.766 58.100 -0.059 0.000 1.174 72 Y CB 1.683 40.066 38.460 -0.128 0.000 1.228 72 Y HN 0.451 nan 8.280 nan 0.000 0.473 73 P HA 0.211 nan 4.420 nan 0.000 0.288 73 P C -0.536 176.509 177.300 -0.424 0.000 1.297 73 P CA -0.174 62.300 63.100 -1.044 0.000 0.864 73 P CB 1.709 32.608 31.700 -1.336 0.000 1.237 74 D N -0.696 119.486 120.400 -0.363 0.000 2.123 74 D HA -0.052 4.597 4.640 0.016 0.000 0.196 74 D C 0.101 175.872 176.300 -0.882 0.000 0.992 74 D CA 1.905 55.568 54.000 -0.562 0.000 0.833 74 D CB -0.241 40.256 40.800 -0.506 0.000 0.954 74 D HN 0.346 nan 8.370 nan 0.000 0.455 75 F N -0.895 119.015 119.950 -0.067 0.000 2.574 75 F HA 0.321 4.861 4.527 0.021 0.000 0.313 75 F C -0.050 175.741 175.800 -0.016 0.000 1.130 75 F CA -0.847 57.142 58.000 -0.019 0.000 0.936 75 F CB 2.133 41.129 39.000 -0.007 0.000 1.219 75 F HN -0.520 nan 8.300 nan 0.000 0.445 76 T N 4.525 119.223 114.554 0.239 0.000 2.770 76 T HA 0.702 5.061 4.350 0.016 0.000 0.283 76 T C -0.861 173.978 174.700 0.231 0.000 0.988 76 T CA -0.427 61.830 62.100 0.261 0.000 0.957 76 T CB 0.831 69.921 68.868 0.370 0.000 0.930 76 T HN 0.201 nan 8.240 nan 0.000 0.443 77 L N 4.664 125.966 121.223 0.133 0.000 2.346 77 L HA 0.764 5.114 4.340 0.016 0.000 0.274 77 L C -0.839 176.179 176.870 0.247 0.000 1.007 77 L CA -0.785 54.109 54.840 0.091 0.000 0.818 77 L CB 1.259 43.218 42.059 -0.166 0.000 1.284 77 L HN 0.772 nan 8.230 nan 0.000 0.424 78 Y N -0.381 120.045 120.300 0.210 0.000 2.638 78 Y HA 0.541 5.100 4.550 0.015 0.000 0.334 78 Y C -1.452 174.455 175.900 0.012 0.000 1.182 78 Y CA -1.518 56.665 58.100 0.137 0.000 1.102 78 Y CB 0.969 39.351 38.460 -0.130 0.000 1.343 78 Y HN 0.402 nan 8.280 nan 0.000 0.463 79 K N 3.506 123.802 120.400 -0.174 0.000 2.174 79 K HA 0.326 4.656 4.320 0.016 0.000 0.275 79 K C -2.220 174.318 176.600 -0.103 0.000 1.015 79 K CA -1.789 54.294 56.287 -0.341 0.000 0.933 79 K CB 1.291 33.540 32.500 -0.419 0.000 1.025 79 K HN 0.411 nan 8.250 nan 0.000 0.463 80 P HA -0.207 nan 4.420 nan 0.000 0.219 80 P C 0.851 178.159 177.300 0.013 0.000 1.146 80 P CA 1.228 64.327 63.100 -0.003 0.000 0.808 80 P CB 0.218 31.886 31.700 -0.053 0.000 0.779 81 S N -1.818 113.859 115.700 -0.039 0.000 2.527 81 S HA 0.023 4.502 4.470 0.016 0.000 0.222 81 S C 0.748 175.328 174.600 -0.034 0.000 0.985 81 S CA 0.392 58.569 58.200 -0.039 0.000 0.921 81 S CB -0.517 62.648 63.200 -0.059 0.000 0.772 81 S HN 0.176 nan 8.310 nan 0.000 0.529 82 E N 1.587 121.773 120.200 -0.025 0.000 3.626 82 E HA 0.189 4.548 4.350 0.016 0.000 0.245 82 E C -2.290 174.292 176.600 -0.031 0.000 1.236 82 E CA -1.564 54.816 56.400 -0.033 0.000 1.072 82 E CB 1.474 31.148 29.700 -0.042 0.000 1.309 82 E HN 0.284 nan 8.360 nan 0.000 0.400 83 P HA -0.131 nan 4.420 nan 0.000 0.222 83 P C 0.318 177.418 177.300 -0.334 0.000 1.147 83 P CA 0.991 63.948 63.100 -0.239 0.000 0.790 83 P CB 0.258 31.816 31.700 -0.237 0.000 0.780 84 N N -0.343 118.232 118.700 -0.208 0.000 2.313 84 N HA 0.068 4.818 4.740 0.016 0.000 0.207 84 N C 0.074 175.477 175.510 -0.178 0.000 1.141 84 N CA 0.150 53.077 53.050 -0.204 0.000 0.830 84 N CB 0.014 38.423 38.487 -0.129 0.000 1.008 84 N HN 0.127 nan 8.380 nan 0.000 0.481 85 K N 0.697 120.997 120.400 -0.167 0.000 2.954 85 K HA 0.218 4.548 4.320 0.016 0.000 0.171 85 K C -0.696 175.827 176.600 -0.129 0.000 1.079 85 K CA -0.294 55.922 56.287 -0.118 0.000 0.908 85 K CB 0.927 33.399 32.500 -0.046 0.000 1.142 85 K HN 0.013 nan 8.250 nan 0.000 0.613 86 K N 1.334 121.565 120.400 -0.282 0.000 2.118 86 K HA 0.446 4.776 4.320 0.016 0.000 0.264 86 K C -0.083 176.384 176.600 -0.222 0.000 1.000 86 K CA -0.447 55.646 56.287 -0.325 0.000 0.929 86 K CB 1.386 33.389 32.500 -0.828 0.000 1.021 86 K HN 0.182 nan 8.250 nan 0.000 0.463 87 I N 1.648 122.115 120.570 -0.171 0.000 2.433 87 I HA 0.294 4.474 4.170 0.016 0.000 0.292 87 I C -0.421 175.599 176.117 -0.161 0.000 1.001 87 I CA -0.804 60.292 61.300 -0.341 0.000 1.119 87 I CB 1.926 39.520 38.000 -0.677 0.000 1.289 87 I HN 0.599 nan 8.210 nan 0.000 0.438 88 A N 7.906 130.577 122.820 -0.248 0.000 2.292 88 A HA 0.828 5.158 4.320 0.016 0.000 0.319 88 A C -0.616 176.881 177.584 -0.146 0.000 1.206 88 A CA -0.423 51.484 52.037 -0.215 0.000 0.835 88 A CB 0.585 19.329 19.000 -0.428 0.000 1.164 88 A HN 0.678 nan 8.150 nan 0.000 0.505 89 I N 2.036 122.589 120.570 -0.028 0.000 2.447 89 I HA 0.332 4.512 4.170 0.016 0.000 0.287 89 I C -1.207 175.004 176.117 0.157 0.000 1.023 89 I CA -0.500 60.888 61.300 0.147 0.000 1.083 89 I CB 2.182 40.321 38.000 0.231 0.000 1.245 89 I HN 0.561 nan 8.210 nan 0.000 0.434 90 D N 6.186 126.689 120.400 0.172 0.000 2.498 90 D HA 0.564 5.213 4.640 0.016 0.000 0.247 90 D C -0.733 175.675 176.300 0.181 0.000 1.070 90 D CA -0.258 53.837 54.000 0.157 0.000 0.842 90 D CB 2.224 43.160 40.800 0.227 0.000 1.361 90 D HN 0.266 nan 8.370 nan 0.000 0.484 91 I N 3.247 123.934 120.570 0.195 0.000 2.331 91 I HA 0.312 4.492 4.170 0.016 0.000 0.292 91 I C 0.130 176.352 176.117 0.175 0.000 0.998 91 I CA -0.626 60.797 61.300 0.206 0.000 1.267 91 I CB 0.850 39.033 38.000 0.304 0.000 1.386 91 I HN -0.065 nan 8.210 nan 0.000 0.476 92 K N 4.481 124.952 120.400 0.119 0.000 2.371 92 K HA 0.655 4.985 4.320 0.016 0.000 0.251 92 K C -0.832 175.960 176.600 0.320 0.000 0.934 92 K CA -0.673 55.714 56.287 0.167 0.000 0.798 92 K CB 2.488 35.002 32.500 0.024 0.000 1.204 92 K HN 0.484 nan 8.250 nan 0.000 0.427 93 T N 0.199 115.031 114.554 0.464 0.000 2.900 93 T HA 0.578 4.938 4.350 0.016 0.000 0.295 93 T C -0.577 174.396 174.700 0.454 0.000 1.044 93 T CA -0.554 61.877 62.100 0.552 0.000 0.995 93 T CB 2.224 71.406 68.868 0.523 0.000 1.072 93 T HN 0.545 nan 8.240 nan 0.000 0.473 94 T N 1.000 115.749 114.554 0.325 0.000 2.762 94 T HA 0.679 5.039 4.350 0.016 0.000 0.301 94 T C -1.994 172.688 174.700 -0.030 0.000 1.299 94 T CA -0.697 61.425 62.100 0.037 0.000 1.005 94 T CB 1.101 69.692 68.868 -0.463 0.000 1.377 94 T HN 0.614 nan 8.240 nan 0.000 0.504 95 Y N -0.581 119.514 120.300 -0.341 0.000 2.633 95 Y HA 0.878 5.436 4.550 0.013 0.000 0.339 95 Y C -0.430 175.242 175.900 -0.380 0.000 1.045 95 Y CA -0.899 56.790 58.100 -0.685 0.000 1.098 95 Y CB 1.697 39.600 38.460 -0.928 0.000 1.296 95 Y HN 0.634 nan 8.280 nan 0.000 0.494 96 T N 0.516 114.840 114.554 -0.383 0.000 2.916 96 T HA 0.316 4.675 4.350 0.016 0.000 0.305 96 T C -0.339 174.337 174.700 -0.040 0.000 1.119 96 T CA -0.667 61.254 62.100 -0.300 0.000 1.008 96 T CB 1.403 70.162 68.868 -0.182 0.000 1.129 96 T HN 0.885 nan 8.240 nan 0.000 0.480 97 N N 0.970 119.660 118.700 -0.017 0.000 2.368 97 N HA 0.169 4.918 4.740 0.016 0.000 0.176 97 N C 0.012 175.551 175.510 0.048 0.000 1.021 97 N CA 0.401 53.498 53.050 0.078 0.000 0.888 97 N CB 0.269 38.808 38.487 0.086 0.000 0.995 97 N HN 0.577 nan 8.380 nan 0.000 0.437 98 K N 0.199 120.611 120.400 0.019 0.000 2.508 98 K HA 0.352 4.681 4.320 0.016 0.000 0.260 98 K C -1.341 175.269 176.600 0.017 0.000 0.949 98 K CA -0.792 55.510 56.287 0.025 0.000 0.834 98 K CB 1.878 34.393 32.500 0.025 0.000 1.365 98 K HN -0.149 nan 8.250 nan 0.000 0.437 99 E N 1.451 121.665 120.200 0.023 0.000 2.398 99 E HA -0.063 4.296 4.350 0.016 0.000 0.263 99 E C -0.051 176.575 176.600 0.044 0.000 1.046 99 E CA 0.291 56.706 56.400 0.023 0.000 0.908 99 E CB 0.325 30.036 29.700 0.019 0.000 0.963 99 E HN 0.867 nan 8.360 nan 0.000 0.431 100 N N 0.960 119.704 118.700 0.074 0.000 2.925 100 N HA -0.182 4.568 4.740 0.016 0.000 0.244 100 N C -0.816 174.830 175.510 0.227 0.000 1.000 100 N CA 0.263 53.402 53.050 0.148 0.000 0.895 100 N CB -0.256 38.276 38.487 0.075 0.000 1.119 100 N HN 0.541 nan 8.380 nan 0.000 0.569 101 E N 0.852 121.110 120.200 0.097 0.000 2.342 101 E HA 0.239 4.599 4.350 0.016 0.000 0.257 101 E C -0.100 176.415 176.600 -0.141 0.000 1.150 101 E CA -0.283 56.118 56.400 0.003 0.000 0.926 101 E CB 0.788 30.458 29.700 -0.050 0.000 1.074 101 E HN 0.124 nan 8.360 nan 0.000 0.449 102 K N 1.488 121.683 120.400 -0.341 0.000 2.237 102 K HA 0.327 4.656 4.320 0.016 0.000 0.270 102 K C 0.111 176.557 176.600 -0.256 0.000 1.015 102 K CA -0.051 55.920 56.287 -0.526 0.000 0.949 102 K CB 0.478 32.470 32.500 -0.846 0.000 0.976 102 K HN 0.402 nan 8.250 nan 0.000 0.472 103 I N -1.415 119.078 120.570 -0.128 0.000 3.108 103 I HA 0.587 4.767 4.170 0.016 0.000 0.312 103 I C -1.121 175.055 176.117 0.099 0.000 1.095 103 I CA -1.143 60.103 61.300 -0.090 0.000 1.000 103 I CB 2.247 40.112 38.000 -0.225 0.000 1.229 103 I HN 0.559 nan 8.210 nan 0.000 0.454 104 K N 1.534 121.877 120.400 -0.094 0.000 2.562 104 K HA 0.593 4.923 4.320 0.016 0.000 0.267 104 K C -2.215 174.250 176.600 -0.226 0.000 0.938 104 K CA -0.694 55.640 56.287 0.079 0.000 0.840 104 K CB 1.962 34.582 32.500 0.199 0.000 1.390 104 K HN 0.567 nan 8.250 nan 0.000 0.428 105 F N 0.398 120.440 119.950 0.154 0.000 2.598 105 F HA 0.449 4.980 4.527 0.006 0.000 0.327 105 F C 0.120 175.988 175.800 0.114 0.000 1.057 105 F CA -0.757 57.313 58.000 0.117 0.000 0.957 105 F CB 2.367 41.438 39.000 0.120 0.000 1.278 105 F HN 0.587 nan 8.300 nan 0.000 0.484 106 T N 0.096 114.833 114.554 0.304 0.000 2.767 106 T HA 0.494 4.853 4.350 0.016 0.000 0.284 106 T C 0.110 174.927 174.700 0.194 0.000 0.973 106 T CA -0.609 61.603 62.100 0.188 0.000 0.996 106 T CB 0.737 69.688 68.868 0.139 0.000 0.927 106 T HN 0.557 nan 8.240 nan 0.000 0.456 107 L N 2.394 123.693 121.223 0.127 0.000 2.700 107 L HA 0.478 4.828 4.340 0.016 0.000 0.234 107 L C 1.326 178.242 176.870 0.078 0.000 1.156 107 L CA -0.207 54.700 54.840 0.113 0.000 0.946 107 L CB -0.671 41.446 42.059 0.097 0.000 1.216 107 L HN 1.202 nan 8.230 nan 0.000 0.493 108 G N -0.628 108.200 108.800 0.047 0.000 2.555 108 G HA2 -0.013 3.956 3.960 0.016 0.000 0.686 108 G HA3 -0.013 3.956 3.960 0.016 0.000 0.686 108 G C -0.118 174.710 174.900 -0.120 0.000 1.275 108 G CA -0.740 44.367 45.100 0.012 0.000 0.871 108 G HN 0.240 nan 8.290 nan 0.000 0.603 109 G N -1.147 107.529 108.800 -0.207 0.000 2.527 109 G HA2 0.591 4.561 3.960 0.016 0.000 0.248 109 G HA3 0.591 4.561 3.960 0.016 0.000 0.248 109 G C 0.503 175.151 174.900 -0.420 0.000 1.231 109 G CA 0.593 45.489 45.100 -0.340 0.000 0.838 109 G HN 1.815 nan 8.290 nan 0.000 0.570 110 Y N -1.696 118.405 120.300 -0.331 0.000 2.531 110 Y HA 0.320 4.881 4.550 0.018 0.000 0.249 110 Y C 1.601 177.362 175.900 -0.233 0.000 1.168 110 Y CA 0.133 58.048 58.100 -0.309 0.000 1.226 110 Y CB -0.048 38.325 38.460 -0.144 0.000 1.177 110 Y HN 0.442 nan 8.280 nan 0.000 0.527 111 T N -3.280 111.047 114.554 -0.377 0.000 3.040 111 T HA 0.275 4.634 4.350 0.016 0.000 0.266 111 T C 0.936 175.469 174.700 -0.279 0.000 1.005 111 T CA 0.345 62.292 62.100 -0.255 0.000 0.906 111 T CB -0.296 68.417 68.868 -0.259 0.000 1.082 111 T HN 0.341 nan 8.240 nan 0.000 0.531 112 S N 2.064 117.507 115.700 -0.429 0.000 3.530 112 S HA 0.294 4.774 4.470 0.016 0.000 0.180 112 S C 1.454 175.800 174.600 -0.424 0.000 0.889 112 S CA 0.057 58.028 58.200 -0.383 0.000 1.478 112 S CB -1.099 61.886 63.200 -0.358 0.000 0.612 112 S HN 0.327 nan 8.310 nan 0.000 0.615 113 F N 2.491 122.300 119.950 -0.236 0.000 2.287 113 F HA 0.037 4.569 4.527 0.009 0.000 0.301 113 F C 2.092 177.518 175.800 -0.623 0.000 1.069 113 F CA 0.763 58.581 58.000 -0.303 0.000 1.372 113 F CB -1.204 37.677 39.000 -0.199 0.000 1.056 113 F HN 0.415 nan 8.300 nan 0.000 0.523 114 I N -1.075 118.980 120.570 -0.860 0.000 2.928 114 I HA 0.044 4.223 4.170 0.016 0.000 0.266 114 I C 2.083 177.947 176.117 -0.421 0.000 1.234 114 I CA 0.932 61.749 61.300 -0.805 0.000 1.483 114 I CB -0.326 37.298 38.000 -0.626 0.000 1.097 114 I HN 0.058 nan 8.210 nan 0.000 0.455 115 R N 0.738 121.057 120.500 -0.303 0.000 2.254 115 R HA 0.235 4.585 4.340 0.016 0.000 0.193 115 R C 0.233 176.478 176.300 -0.092 0.000 0.929 115 R CA 0.052 56.064 56.100 -0.147 0.000 1.038 115 R CB 0.140 30.378 30.300 -0.105 0.000 1.009 115 R HN 0.316 nan 8.270 nan 0.000 0.512 116 N N 0.812 119.453 118.700 -0.100 0.000 2.549 116 N HA 0.012 4.762 4.740 0.016 0.000 0.281 116 N C -0.312 175.215 175.510 0.028 0.000 1.084 116 N CA -0.075 52.962 53.050 -0.023 0.000 0.862 116 N CB 1.303 39.779 38.487 -0.019 0.000 1.333 116 N HN -0.128 nan 8.380 nan 0.000 0.523 117 N N 1.836 120.585 118.700 0.081 0.000 2.242 117 N HA -0.207 4.543 4.740 0.016 0.000 0.193 117 N C 0.913 176.544 175.510 0.202 0.000 1.000 117 N CA 2.640 55.799 53.050 0.182 0.000 0.885 117 N CB 0.257 38.851 38.487 0.179 0.000 0.988 117 N HN 0.667 nan 8.380 nan 0.000 0.444 118 T N -4.353 110.278 114.554 0.129 0.000 3.091 118 T HA 0.197 4.557 4.350 0.016 0.000 0.277 118 T C 0.255 174.993 174.700 0.063 0.000 0.996 118 T CA -0.557 61.606 62.100 0.104 0.000 0.897 118 T CB 0.143 69.055 68.868 0.073 0.000 1.109 118 T HN 0.028 nan 8.240 nan 0.000 0.534 119 K N 2.179 122.626 120.400 0.078 0.000 2.316 119 K HA 0.225 4.555 4.320 0.016 0.000 0.289 119 K C -0.385 176.274 176.600 0.099 0.000 1.070 119 K CA -0.102 56.219 56.287 0.056 0.000 0.928 119 K CB -0.061 32.453 32.500 0.023 0.000 1.039 119 K HN 0.223 nan 8.250 nan 0.000 0.480 120 N N 2.033 120.749 118.700 0.026 0.000 2.735 120 N HA -0.246 4.504 4.740 0.016 0.000 0.248 120 N C -1.018 174.483 175.510 -0.016 0.000 1.083 120 N CA 0.901 53.981 53.050 0.050 0.000 0.703 120 N CB -1.040 37.572 38.487 0.208 0.000 1.005 120 N HN 0.555 nan 8.380 nan 0.000 0.550 121 I N -1.538 118.872 120.570 -0.267 0.000 2.686 121 I HA 0.293 4.473 4.170 0.016 0.000 0.295 121 I C 1.066 177.031 176.117 -0.253 0.000 1.114 121 I CA -0.978 60.238 61.300 -0.141 0.000 1.038 121 I CB 1.561 39.568 38.000 0.011 0.000 1.238 121 I HN -0.176 nan 8.210 nan 0.000 0.420 122 V N 5.952 125.815 119.914 -0.084 0.000 2.343 122 V HA -0.157 3.972 4.120 0.016 0.000 0.247 122 V C 0.022 175.946 176.094 -0.283 0.000 1.051 122 V CA 1.589 63.819 62.300 -0.116 0.000 1.036 122 V CB -0.856 30.968 31.823 0.001 0.000 0.654 122 V HN 0.600 nan 8.190 nan 0.000 0.451 123 Y N -1.908 118.491 120.300 0.164 0.000 2.536 123 Y HA 0.519 5.079 4.550 0.016 0.000 0.347 123 Y C -2.493 173.536 175.900 0.216 0.000 1.000 123 Y CA -3.131 55.030 58.100 0.101 0.000 1.051 123 Y CB 1.240 39.638 38.460 -0.102 0.000 1.259 123 Y HN -0.088 nan 8.280 nan 0.000 0.468 124 P HA -0.072 nan 4.420 nan 0.000 0.262 124 P C 0.601 178.151 177.300 0.417 0.000 1.182 124 P CA 0.465 63.735 63.100 0.283 0.000 0.761 124 P CB 0.303 32.112 31.700 0.182 0.000 0.795 125 F N 4.408 124.539 119.950 0.301 0.000 2.147 125 F HA -0.289 4.247 4.527 0.015 0.000 0.301 125 F C 1.637 177.659 175.800 0.369 0.000 1.084 125 F CA 2.364 60.585 58.000 0.369 0.000 1.268 125 F CB -0.367 38.803 39.000 0.282 0.000 1.009 125 F HN 0.347 nan 8.300 nan 0.000 0.486 126 D N -0.654 119.897 120.400 0.253 0.000 2.371 126 D HA -0.172 4.478 4.640 0.016 0.000 0.221 126 D C 1.543 177.842 176.300 -0.003 0.000 0.986 126 D CA 0.824 54.879 54.000 0.090 0.000 0.899 126 D CB -1.010 39.864 40.800 0.124 0.000 0.902 126 D HN 0.484 nan 8.370 nan 0.000 0.530 127 Q N -1.111 118.671 119.800 -0.030 0.000 2.425 127 Q HA 0.054 4.404 4.340 0.016 0.000 0.204 127 Q C -0.389 175.391 176.000 -0.367 0.000 0.933 127 Q CA 0.116 55.786 55.803 -0.220 0.000 0.939 127 Q CB 0.198 28.737 28.738 -0.331 0.000 1.044 127 Q HN 0.391 nan 8.270 nan 0.000 0.513 128 Y N 0.288 120.458 120.300 -0.216 0.000 2.326 128 Y HA 0.152 4.713 4.550 0.019 0.000 0.337 128 Y C 1.134 176.844 175.900 -0.317 0.000 1.023 128 Y CA -0.675 57.233 58.100 -0.321 0.000 1.143 128 Y CB 0.744 38.937 38.460 -0.444 0.000 1.183 128 Y HN 0.029 nan 8.280 nan 0.000 0.485 129 I N -0.293 120.187 120.570 -0.151 0.000 3.783 129 I HA 0.600 4.780 4.170 0.016 0.000 0.310 129 I C 0.534 176.588 176.117 -0.106 0.000 1.274 129 I CA 0.035 61.273 61.300 -0.102 0.000 1.294 129 I CB 0.394 38.354 38.000 -0.067 0.000 1.051 129 I HN 0.413 nan 8.210 nan 0.000 0.435 130 A N 0.705 123.362 122.820 -0.270 0.000 2.549 130 A HA 0.694 5.024 4.320 0.016 0.000 0.297 130 A C -1.379 175.877 177.584 -0.546 0.000 1.061 130 A CA -0.403 51.469 52.037 -0.275 0.000 0.690 130 A CB 0.952 19.732 19.000 -0.368 0.000 1.287 130 A HN 0.327 nan 8.150 nan 0.000 0.402 131 H N 1.364 120.458 119.070 0.041 0.000 2.991 131 H HA 0.290 4.855 4.556 0.015 0.000 0.304 131 H C -1.530 173.981 175.328 0.305 0.000 1.040 131 H CA -0.246 55.876 56.048 0.124 0.000 1.410 131 H CB 0.739 30.655 29.762 0.256 0.000 1.529 131 H HN 0.665 nan 8.280 nan 0.000 0.509 132 W N 3.181 124.564 121.300 0.139 0.000 2.512 132 W HA 0.396 5.063 4.660 0.012 0.000 0.335 132 W C -0.065 176.502 176.519 0.079 0.000 1.088 132 W CA -0.854 56.537 57.345 0.077 0.000 1.236 132 W CB 1.038 30.508 29.460 0.016 0.000 1.307 132 W HN 0.322 nan 8.180 nan 0.000 0.567 133 I N 4.388 125.117 120.570 0.265 0.000 2.406 133 I HA 0.332 4.512 4.170 0.016 0.000 0.290 133 I C -0.249 175.842 176.117 -0.045 0.000 0.999 133 I CA -1.343 60.025 61.300 0.113 0.000 1.124 133 I CB 1.165 39.206 38.000 0.069 0.000 1.289 133 I HN 0.209 nan 8.210 nan 0.000 0.441 134 I N 5.384 125.889 120.570 -0.109 0.000 2.307 134 I HA 0.413 4.593 4.170 0.016 0.000 0.289 134 I C 0.643 176.439 176.117 -0.534 0.000 1.021 134 I CA -0.244 60.873 61.300 -0.304 0.000 1.224 134 I CB 1.651 39.585 38.000 -0.110 0.000 1.376 134 I HN 0.628 nan 8.210 nan 0.000 0.470 135 G N 5.666 113.737 108.800 -1.215 0.000 2.415 135 G HA2 0.589 4.559 3.960 0.016 0.000 0.327 135 G HA3 0.589 4.559 3.960 0.016 0.000 0.327 135 G C -1.508 172.866 174.900 -0.876 0.000 1.182 135 G CA -0.257 44.104 45.100 -1.232 0.000 0.924 135 G HN 0.372 nan 8.290 nan 0.000 0.470 136 Y N 0.588 120.748 120.300 -0.233 0.000 2.393 136 Y HA 0.541 5.103 4.550 0.020 0.000 0.341 136 Y C 0.015 175.974 175.900 0.099 0.000 0.988 136 Y CA -0.690 57.293 58.100 -0.195 0.000 1.078 136 Y CB 2.831 40.981 38.460 -0.516 0.000 1.203 136 Y HN 0.350 nan 8.280 nan 0.000 0.453 137 V N 4.239 124.265 119.914 0.186 0.000 2.483 137 V HA 0.397 4.527 4.120 0.016 0.000 0.297 137 V C -1.188 174.999 176.094 0.154 0.000 1.027 137 V CA -1.120 61.271 62.300 0.152 0.000 0.855 137 V CB 0.935 32.805 31.823 0.079 0.000 0.995 137 V HN 0.648 nan 8.190 nan 0.000 0.424 138 Y N 1.156 121.548 120.300 0.154 0.000 2.524 138 Y HA 0.838 5.393 4.550 0.009 0.000 0.344 138 Y C -0.053 175.957 175.900 0.184 0.000 1.012 138 Y CA -1.109 57.093 58.100 0.170 0.000 1.068 138 Y CB 1.592 40.212 38.460 0.266 0.000 1.249 138 Y HN 0.438 nan 8.280 nan 0.000 0.468 139 T N 4.162 118.839 114.554 0.204 0.000 2.743 139 T HA 0.309 4.669 4.350 0.016 0.000 0.293 139 T C -0.127 174.734 174.700 0.268 0.000 0.945 139 T CA -0.648 61.529 62.100 0.128 0.000 1.030 139 T CB 0.281 69.219 68.868 0.116 0.000 0.912 139 T HN 0.654 nan 8.240 nan 0.000 0.483 140 R N 2.597 123.222 120.500 0.208 0.000 2.537 140 R HA 0.377 4.727 4.340 0.016 0.000 0.280 140 R C -0.925 175.479 176.300 0.174 0.000 1.058 140 R CA -0.091 56.171 56.100 0.270 0.000 1.057 140 R CB 0.301 30.686 30.300 0.142 0.000 0.973 140 R HN 0.400 nan 8.270 nan 0.000 0.438 141 V N 3.262 123.266 119.914 0.149 0.000 2.680 141 V HA 0.412 4.542 4.120 0.016 0.000 0.309 141 V C -0.247 175.872 176.094 0.041 0.000 1.052 141 V CA -1.063 61.282 62.300 0.075 0.000 0.908 141 V CB 1.772 33.621 31.823 0.044 0.000 1.001 141 V HN 0.982 nan 8.190 nan 0.000 0.431 142 A N 3.039 125.875 122.820 0.026 0.000 2.522 142 A HA 0.415 4.744 4.320 0.016 0.000 0.256 142 A C 0.696 178.283 177.584 0.005 0.000 1.086 142 A CA 0.173 52.219 52.037 0.014 0.000 0.763 142 A CB -0.410 18.598 19.000 0.013 0.000 1.024 142 A HN 0.845 nan 8.150 nan 0.000 0.502 143 T N 3.502 118.057 114.554 0.002 0.000 2.932 143 T HA 0.279 4.638 4.350 0.016 0.000 0.312 143 T C 0.717 175.418 174.700 0.002 0.000 1.071 143 T CA 0.500 62.599 62.100 -0.001 0.000 1.128 143 T CB 0.217 69.084 68.868 -0.001 0.000 0.984 143 T HN 0.746 nan 8.240 nan 0.000 0.549 144 R N 0.932 121.435 120.500 0.004 0.000 2.943 144 R HA 0.435 4.785 4.340 0.016 0.000 0.246 144 R C 1.470 177.778 176.300 0.014 0.000 1.201 144 R CA -1.050 55.054 56.100 0.008 0.000 1.056 144 R CB 0.888 31.193 30.300 0.007 0.000 1.243 144 R HN 0.492 nan 8.270 nan 0.000 0.498 145 K N 0.693 121.101 120.400 0.013 0.000 2.217 145 K HA -0.098 4.232 4.320 0.016 0.000 0.202 145 K C 1.533 178.146 176.600 0.022 0.000 1.051 145 K CA 1.744 58.038 56.287 0.012 0.000 0.952 145 K CB 0.069 32.571 32.500 0.004 0.000 0.736 145 K HN 0.608 nan 8.250 nan 0.000 0.453 146 S N 0.312 116.037 115.700 0.041 0.000 2.399 146 S HA -0.120 4.360 4.470 0.016 0.000 0.231 146 S C 1.762 176.452 174.600 0.150 0.000 1.022 146 S CA 1.332 59.586 58.200 0.090 0.000 0.983 146 S CB -0.381 62.886 63.200 0.111 0.000 0.803 146 S HN 0.362 nan 8.310 nan 0.000 0.480 147 S N 1.055 116.816 115.700 0.102 0.000 2.720 147 S HA 0.291 4.771 4.470 0.016 0.000 0.222 147 S C 1.004 175.659 174.600 0.092 0.000 0.958 147 S CA 0.029 58.294 58.200 0.109 0.000 0.943 147 S CB -0.592 62.635 63.200 0.044 0.000 0.779 147 S HN 0.512 nan 8.310 nan 0.000 0.526 148 L N 0.684 121.943 121.223 0.061 0.000 2.857 148 L HA 0.364 4.714 4.340 0.016 0.000 0.249 148 L C 0.575 177.442 176.870 -0.004 0.000 1.172 148 L CA -0.268 54.590 54.840 0.031 0.000 0.980 148 L CB 0.072 42.139 42.059 0.014 0.000 1.299 148 L HN 0.353 nan 8.230 nan 0.000 0.535 149 K N -0.914 119.458 120.400 -0.046 0.000 2.352 149 K HA 0.659 4.989 4.320 0.016 0.000 0.240 149 K C -0.276 176.170 176.600 -0.256 0.000 1.017 149 K CA -0.717 55.464 56.287 -0.176 0.000 0.851 149 K CB 1.446 33.774 32.500 -0.287 0.000 1.261 149 K HN -0.123 nan 8.250 nan 0.000 0.451 150 T N -1.674 112.680 114.554 -0.333 0.000 2.881 150 T HA 0.444 4.803 4.350 0.016 0.000 0.278 150 T C -0.573 173.826 174.700 -0.503 0.000 0.982 150 T CA -0.346 61.543 62.100 -0.351 0.000 0.989 150 T CB 0.257 68.868 68.868 -0.428 0.000 1.058 150 T HN 0.514 nan 8.240 nan 0.000 0.529 151 Y N -0.944 119.240 120.300 -0.193 0.000 2.669 151 Y HA 0.549 5.108 4.550 0.015 0.000 0.335 151 Y C 0.370 176.200 175.900 -0.117 0.000 1.116 151 Y CA -1.308 56.719 58.100 -0.122 0.000 1.081 151 Y CB 1.904 40.313 38.460 -0.086 0.000 1.297 151 Y HN 0.626 nan 8.280 nan 0.000 0.484 152 N N 0.133 118.903 118.700 0.116 0.000 2.402 152 N HA 0.412 5.162 4.740 0.016 0.000 0.294 152 N C 0.800 176.341 175.510 0.051 0.000 1.203 152 N CA -0.486 52.591 53.050 0.045 0.000 0.838 152 N CB 1.906 40.405 38.487 0.020 0.000 1.306 152 N HN 0.629 nan 8.380 nan 0.000 0.510 153 I N 0.808 121.395 120.570 0.029 0.000 2.194 153 I HA -0.340 3.839 4.170 0.016 0.000 0.246 153 I C 1.763 177.893 176.117 0.022 0.000 1.093 153 I CA 1.299 62.613 61.300 0.023 0.000 1.355 153 I CB -0.362 37.650 38.000 0.020 0.000 1.046 153 I HN 0.559 nan 8.210 nan 0.000 0.413 154 N N 1.130 119.844 118.700 0.023 0.000 2.609 154 N HA -0.171 4.578 4.740 0.016 0.000 0.190 154 N C 0.793 176.319 175.510 0.025 0.000 1.157 154 N CA 0.894 53.956 53.050 0.021 0.000 0.918 154 N CB -0.462 38.036 38.487 0.018 0.000 0.978 154 N HN 0.546 nan 8.380 nan 0.000 0.448 155 E N -0.243 119.979 120.200 0.037 0.000 2.603 155 E HA 0.221 4.581 4.350 0.016 0.000 0.211 155 E C 1.237 177.817 176.600 -0.034 0.000 0.995 155 E CA -0.302 56.125 56.400 0.044 0.000 0.990 155 E CB 0.291 30.089 29.700 0.163 0.000 1.036 155 E HN 0.176 nan 8.360 nan 0.000 0.475 156 L N 0.987 122.186 121.223 -0.039 0.000 2.021 156 L HA -0.298 4.052 4.340 0.016 0.000 0.215 156 L C 1.485 178.292 176.870 -0.105 0.000 1.074 156 L CA 1.835 56.630 54.840 -0.075 0.000 0.760 156 L CB -0.457 41.586 42.059 -0.026 0.000 0.889 156 L HN 0.249 nan 8.230 nan 0.000 0.433 157 N N -0.763 117.896 118.700 -0.068 0.000 2.512 157 N HA -0.141 4.609 4.740 0.016 0.000 0.183 157 N C 1.416 176.871 175.510 -0.092 0.000 1.073 157 N CA 0.639 53.649 53.050 -0.067 0.000 0.911 157 N CB 0.071 38.536 38.487 -0.036 0.000 0.964 157 N HN 0.424 nan 8.380 nan 0.000 0.447 158 E N 0.280 120.411 120.200 -0.115 0.000 2.318 158 E HA 0.095 4.455 4.350 0.016 0.000 0.193 158 E C -0.043 176.409 176.600 -0.246 0.000 0.998 158 E CA 0.023 56.357 56.400 -0.110 0.000 0.859 158 E CB 0.364 30.060 29.700 -0.007 0.000 0.812 158 E HN 0.362 nan 8.360 nan 0.000 0.492 159 I N 4.607 124.895 120.570 -0.470 0.000 2.587 159 I HA 0.025 4.205 4.170 0.016 0.000 0.284 159 I C -1.920 174.008 176.117 -0.314 0.000 1.134 159 I CA -1.556 59.350 61.300 -0.657 0.000 1.410 159 I CB -0.002 37.586 38.000 -0.686 0.000 1.392 159 I HN -0.138 nan 8.210 nan 0.000 0.545 160 P HA 0.163 nan 4.420 nan 0.000 0.276 160 P C -1.060 176.132 177.300 -0.180 0.000 1.230 160 P CA -0.422 62.588 63.100 -0.150 0.000 0.776 160 P CB 0.748 32.401 31.700 -0.078 0.000 0.888 161 K N 4.368 124.623 120.400 -0.242 0.000 2.205 161 K HA 0.239 4.569 4.320 0.016 0.000 0.279 161 K C -1.303 175.093 176.600 -0.340 0.000 1.027 161 K CA -1.519 54.536 56.287 -0.385 0.000 0.932 161 K CB 0.776 32.876 32.500 -0.666 0.000 1.032 161 K HN 0.378 nan 8.250 nan 0.000 0.466 162 P HA -0.052 nan 4.420 nan 0.000 0.253 162 P C -1.167 176.148 177.300 0.025 0.000 1.260 162 P CA 0.457 63.503 63.100 -0.090 0.000 0.800 162 P CB 0.029 31.703 31.700 -0.043 0.000 1.162 163 Y N -3.317 116.990 120.300 0.012 0.000 2.512 163 Y HA 0.567 5.127 4.550 0.016 0.000 0.348 163 Y C 1.138 177.094 175.900 0.093 0.000 0.990 163 Y CA -1.384 56.785 58.100 0.114 0.000 1.033 163 Y CB 1.152 39.685 38.460 0.122 0.000 1.259 163 Y HN -0.433 nan 8.280 nan 0.000 0.461 164 K N 1.558 122.109 120.400 0.251 0.000 2.128 164 K HA 0.431 4.760 4.320 0.016 0.000 0.202 164 K C 0.241 176.954 176.600 0.187 0.000 1.050 164 K CA 0.838 57.206 56.287 0.135 0.000 0.966 164 K CB 0.053 32.619 32.500 0.110 0.000 0.759 164 K HN 1.071 nan 8.250 nan 0.000 0.454 165 G N -0.203 108.756 108.800 0.266 0.000 2.720 165 G HA2 0.492 4.462 3.960 0.016 0.000 0.295 165 G HA3 0.492 4.462 3.960 0.016 0.000 0.295 165 G C -1.912 173.101 174.900 0.188 0.000 1.437 165 G CA -0.580 44.636 45.100 0.194 0.000 0.886 165 G HN -0.037 nan 8.290 nan 0.000 0.509 166 V N 0.945 120.903 119.914 0.072 0.000 2.577 166 V HA 0.560 4.690 4.120 0.016 0.000 0.303 166 V C -0.365 175.663 176.094 -0.110 0.000 1.042 166 V CA -0.874 61.411 62.300 -0.025 0.000 0.872 166 V CB 1.868 33.586 31.823 -0.176 0.000 0.998 166 V HN 0.730 nan 8.190 nan 0.000 0.423 167 K N 2.742 123.050 120.400 -0.153 0.000 2.259 167 K HA 0.837 5.167 4.320 0.016 0.000 0.252 167 K C -1.357 175.141 176.600 -0.170 0.000 0.936 167 K CA -0.745 55.386 56.287 -0.259 0.000 0.810 167 K CB 2.819 34.920 32.500 -0.664 0.000 1.143 167 K HN 0.423 nan 8.250 nan 0.000 0.427 168 V N 4.094 123.958 119.914 -0.084 0.000 2.876 168 V HA 0.769 4.899 4.120 0.016 0.000 0.312 168 V C -1.830 174.327 176.094 0.105 0.000 1.085 168 V CA -0.597 61.541 62.300 -0.269 0.000 0.945 168 V CB 1.389 32.882 31.823 -0.550 0.000 1.017 168 V HN 0.721 nan 8.190 nan 0.000 0.428 169 F N 4.308 124.196 119.950 -0.104 0.000 2.645 169 F HA 0.804 5.343 4.527 0.020 0.000 0.310 169 F C -1.766 173.920 175.800 -0.190 0.000 1.102 169 F CA -1.320 56.623 58.000 -0.096 0.000 0.952 169 F CB 1.731 40.666 39.000 -0.108 0.000 1.326 169 F HN 0.577 nan 8.300 nan 0.000 0.456 170 L N 2.649 123.940 121.223 0.113 0.000 2.385 170 L HA 0.763 5.112 4.340 0.016 0.000 0.273 170 L C -1.387 175.482 176.870 -0.000 0.000 0.990 170 L CA -0.384 54.429 54.840 -0.044 0.000 0.821 170 L CB 1.785 43.715 42.059 -0.215 0.000 1.279 170 L HN 0.953 nan 8.230 nan 0.000 0.412 171 Q N 2.430 122.242 119.800 0.020 0.000 2.522 171 Q HA 0.339 4.689 4.340 0.016 0.000 0.285 171 Q C -1.848 174.123 176.000 -0.049 0.000 0.982 171 Q CA -0.583 55.173 55.803 -0.078 0.000 0.805 171 Q CB 2.160 30.871 28.738 -0.044 0.000 1.457 171 Q HN 0.627 nan 8.270 nan 0.000 0.394 172 D N 1.881 122.209 120.400 -0.120 0.000 2.382 172 D HA 0.030 4.680 4.640 0.016 0.000 0.245 172 D C 0.435 176.683 176.300 -0.087 0.000 1.120 172 D CA 0.032 54.034 54.000 0.003 0.000 0.890 172 D CB 1.189 41.909 40.800 -0.133 0.000 1.201 172 D HN 0.537 nan 8.370 nan 0.000 0.433 173 K N 3.213 123.655 120.400 0.071 0.000 2.032 173 K HA -0.140 4.190 4.320 0.016 0.000 0.209 173 K C 2.197 178.619 176.600 -0.296 0.000 1.048 173 K CA 1.169 57.446 56.287 -0.016 0.000 0.927 173 K CB -0.132 32.434 32.500 0.111 0.000 0.712 173 K HN 0.700 nan 8.250 nan 0.000 0.441 174 W N 0.788 121.779 121.300 -0.515 0.000 2.374 174 W HA -0.141 4.528 4.660 0.016 0.000 0.288 174 W C 1.274 177.632 176.519 -0.268 0.000 1.218 174 W CA 0.542 57.352 57.345 -0.892 0.000 1.245 174 W CB -0.842 28.266 29.460 -0.588 0.000 1.126 174 W HN -0.135 nan 8.180 nan 0.000 0.545 175 V N 3.269 122.569 119.914 -1.023 0.000 2.427 175 V HA -0.292 3.838 4.120 0.016 0.000 0.248 175 V C 2.458 178.316 176.094 -0.393 0.000 1.051 175 V CA 2.409 64.132 62.300 -0.961 0.000 1.048 175 V CB -0.725 30.497 31.823 -1.002 0.000 0.666 175 V HN 0.375 nan 8.190 nan 0.000 0.456 176 I N -1.426 118.994 120.570 -0.250 0.000 3.883 176 I HA 0.471 4.651 4.170 0.016 0.000 0.326 176 I C 1.075 177.224 176.117 0.052 0.000 1.283 176 I CA -0.135 61.102 61.300 -0.105 0.000 1.161 176 I CB -0.272 37.766 38.000 0.062 0.000 1.012 176 I HN 0.070 nan 8.210 nan 0.000 0.421 177 A N 1.797 124.676 122.820 0.099 0.000 2.462 177 A HA 0.593 4.923 4.320 0.016 0.000 0.243 177 A C 0.677 178.497 177.584 0.393 0.000 1.076 177 A CA 0.408 52.627 52.037 0.304 0.000 0.773 177 A CB -0.126 19.125 19.000 0.418 0.000 1.010 177 A HN 0.512 nan 8.150 nan 0.000 0.493 178 G N -0.120 108.911 108.800 0.385 0.000 2.671 178 G HA2 0.484 4.454 3.960 0.016 0.000 0.275 178 G HA3 0.484 4.454 3.960 0.016 0.000 0.275 178 G C -0.051 175.045 174.900 0.327 0.000 1.368 178 G CA 0.304 45.536 45.100 0.220 0.000 1.044 178 G HN 0.724 nan 8.290 nan 0.000 0.543 179 D N -1.559 118.871 120.400 0.051 0.000 2.431 179 D HA 0.136 4.786 4.640 0.016 0.000 0.213 179 D C 0.405 176.786 176.300 0.134 0.000 1.130 179 D CA -0.042 53.869 54.000 -0.147 0.000 0.834 179 D CB 0.072 40.614 40.800 -0.429 0.000 0.985 179 D HN 0.192 nan 8.370 nan 0.000 0.504 180 L N 0.582 121.974 121.223 0.282 0.000 2.354 180 L HA 0.723 5.073 4.340 0.016 0.000 0.269 180 L C 0.256 177.355 176.870 0.383 0.000 1.005 180 L CA -1.651 53.367 54.840 0.296 0.000 0.819 180 L CB 1.975 44.155 42.059 0.200 0.000 1.311 180 L HN -0.118 nan 8.230 nan 0.000 0.423 181 A N 1.060 124.102 122.820 0.369 0.000 2.483 181 A HA 0.406 4.735 4.320 0.016 0.000 0.238 181 A C 1.128 178.834 177.584 0.204 0.000 1.070 181 A CA 0.473 52.695 52.037 0.308 0.000 0.770 181 A CB 0.357 19.609 19.000 0.420 0.000 1.008 181 A HN 0.984 nan 8.150 nan 0.000 0.497 182 G N -0.103 108.782 108.800 0.140 0.000 2.838 182 G HA2 0.364 4.334 3.960 0.016 0.000 0.210 182 G HA3 0.364 4.334 3.960 0.016 0.000 0.210 182 G C 0.478 175.442 174.900 0.106 0.000 1.153 182 G CA 0.972 46.139 45.100 0.111 0.000 0.778 182 G HN 1.570 nan 8.290 nan 0.000 0.539 183 S N -2.223 113.553 115.700 0.127 0.000 2.550 183 S HA 0.655 5.134 4.470 0.016 0.000 0.270 183 S C 0.591 175.271 174.600 0.133 0.000 1.145 183 S CA 0.068 58.331 58.200 0.105 0.000 0.852 183 S CB 1.472 64.715 63.200 0.071 0.000 1.119 183 S HN 0.271 nan 8.310 nan 0.000 0.465 184 G N 1.965 110.826 108.800 0.102 0.000 2.670 184 G HA2 0.028 3.998 3.960 0.016 0.000 0.219 184 G HA3 0.028 3.998 3.960 0.016 0.000 0.219 184 G C 1.132 176.074 174.900 0.069 0.000 1.342 184 G CA 0.604 45.767 45.100 0.105 0.000 0.902 184 G HN 0.840 nan 8.290 nan 0.000 0.553 185 N N 1.254 119.979 118.700 0.041 0.000 2.272 185 N HA -0.113 4.636 4.740 0.016 0.000 0.185 185 N C 1.668 177.172 175.510 -0.009 0.000 1.014 185 N CA 2.185 55.245 53.050 0.015 0.000 0.870 185 N CB -1.146 37.349 38.487 0.013 0.000 0.975 185 N HN 0.387 nan 8.380 nan 0.000 0.433 186 T N -3.766 110.783 114.554 -0.008 0.000 3.163 186 T HA 0.081 4.441 4.350 0.016 0.000 0.252 186 T C 0.276 174.918 174.700 -0.097 0.000 1.056 186 T CA 0.128 62.204 62.100 -0.039 0.000 0.947 186 T CB -1.377 67.484 68.868 -0.013 0.000 1.016 186 T HN 0.410 nan 8.240 nan 0.000 0.554 187 T N 0.790 115.284 114.554 -0.100 0.000 3.151 187 T HA -0.243 4.117 4.350 0.016 0.000 0.438 187 T C -0.261 174.251 174.700 -0.314 0.000 0.772 187 T CA 0.316 62.262 62.100 -0.258 0.000 2.200 187 T CB -2.405 66.100 68.868 -0.603 0.000 1.653 187 T HN 0.688 nan 8.240 nan 0.000 0.581 188 N N 0.704 119.403 118.700 -0.003 0.000 2.417 188 N HA 0.511 5.261 4.740 0.016 0.000 0.300 188 N C 0.366 175.905 175.510 0.048 0.000 1.102 188 N CA -0.947 52.104 53.050 0.001 0.000 0.886 188 N CB 1.187 39.684 38.487 0.016 0.000 1.203 188 N HN 0.455 nan 8.380 nan 0.000 0.496 189 I N 1.062 121.528 120.570 -0.173 0.000 2.556 189 I HA 0.107 4.287 4.170 0.016 0.000 0.284 189 I C 1.232 177.220 176.117 -0.214 0.000 1.114 189 I CA -0.073 60.854 61.300 -0.622 0.000 1.418 189 I CB 0.706 38.247 38.000 -0.765 0.000 1.394 189 I HN 0.423 nan 8.210 nan 0.000 0.552 190 G N 4.076 112.818 108.800 -0.097 0.000 2.389 190 G HA2 0.464 4.433 3.960 0.016 0.000 0.317 190 G HA3 0.464 4.433 3.960 0.016 0.000 0.317 190 G C -0.113 174.894 174.900 0.178 0.000 1.137 190 G CA -0.452 44.711 45.100 0.104 0.000 0.870 190 G HN 0.682 nan 8.290 nan 0.000 0.496 191 S N 1.154 117.008 115.700 0.257 0.000 2.661 191 S HA 0.545 5.025 4.470 0.016 0.000 0.265 191 S C 0.794 175.561 174.600 0.277 0.000 1.225 191 S CA -0.717 57.680 58.200 0.329 0.000 0.986 191 S CB 0.585 64.127 63.200 0.571 0.000 1.008 191 S HN 0.928 nan 8.310 nan 0.000 0.565 192 I N -0.955 119.728 120.570 0.189 0.000 2.892 192 I HA 0.280 4.460 4.170 0.016 0.000 0.287 192 I C 0.125 176.351 176.117 0.180 0.000 1.205 192 I CA -0.319 61.015 61.300 0.056 0.000 1.409 192 I CB 0.018 37.908 38.000 -0.184 0.000 1.367 192 I HN 0.737 nan 8.210 nan 0.000 0.597 193 H N 4.373 123.449 119.070 0.010 0.000 2.724 193 H HA 0.780 5.345 4.556 0.016 0.000 0.278 193 H C -0.617 174.681 175.328 -0.050 0.000 1.159 193 H CA -0.051 56.013 56.048 0.026 0.000 1.254 193 H CB 0.264 30.026 29.762 0.001 0.000 1.412 193 H HN 0.887 nan 8.280 nan 0.000 0.488 194 A N 4.104 126.837 122.820 -0.146 0.000 2.529 194 A HA 0.413 4.742 4.320 0.016 0.000 0.296 194 A C -1.059 176.457 177.584 -0.113 0.000 1.205 194 A CA -0.841 51.046 52.037 -0.250 0.000 0.671 194 A CB 1.029 19.846 19.000 -0.306 0.000 1.301 194 A HN 0.708 nan 8.150 nan 0.000 0.450 195 H N -0.463 118.607 119.070 0.001 0.000 2.547 195 H HA 0.195 4.761 4.556 0.017 0.000 0.362 195 H C 0.695 176.181 175.328 0.263 0.000 1.181 195 H CA 0.646 56.760 56.048 0.109 0.000 1.376 195 H CB 0.779 30.566 29.762 0.042 0.000 1.488 195 H HN 0.786 nan 8.280 nan 0.000 0.583 196 Y N 3.034 123.529 120.300 0.326 0.000 2.139 196 Y HA -0.352 4.206 4.550 0.014 0.000 0.282 196 Y C 2.412 178.431 175.900 0.199 0.000 1.179 196 Y CA 2.402 60.686 58.100 0.308 0.000 1.161 196 Y CB -0.001 38.577 38.460 0.197 0.000 0.970 196 Y HN 0.640 nan 8.280 nan 0.000 0.511 197 K N -0.663 119.758 120.400 0.036 0.000 2.147 197 K HA -0.190 4.139 4.320 0.016 0.000 0.205 197 K C 1.403 177.867 176.600 -0.226 0.000 1.049 197 K CA 1.863 58.058 56.287 -0.154 0.000 0.936 197 K CB -0.432 32.054 32.500 -0.024 0.000 0.722 197 K HN 0.300 nan 8.250 nan 0.000 0.446 198 D N 0.453 120.745 120.400 -0.180 0.000 2.178 198 D HA -0.084 4.566 4.640 0.016 0.000 0.202 198 D C 1.719 177.726 176.300 -0.487 0.000 0.974 198 D CA 0.949 54.763 54.000 -0.310 0.000 0.841 198 D CB -0.198 40.406 40.800 -0.327 0.000 0.953 198 D HN 0.243 nan 8.370 nan 0.000 0.478 199 F N 0.768 120.419 119.950 -0.498 0.000 2.163 199 F HA -0.122 4.418 4.527 0.021 0.000 0.297 199 F C 2.549 177.848 175.800 -0.835 0.000 1.094 199 F CA 0.442 57.960 58.000 -0.803 0.000 1.290 199 F CB -0.677 37.520 39.000 -1.339 0.000 1.017 199 F HN -0.196 nan 8.300 nan 0.000 0.483 200 V N 0.114 119.664 119.914 -0.606 0.000 2.261 200 V HA -0.287 3.843 4.120 0.016 0.000 0.246 200 V C 2.063 177.964 176.094 -0.321 0.000 1.047 200 V CA 2.134 64.161 62.300 -0.455 0.000 1.015 200 V CB -0.604 30.942 31.823 -0.461 0.000 0.642 200 V HN 0.320 nan 8.190 nan 0.000 0.446 201 E N -0.239 119.784 120.200 -0.295 0.000 2.274 201 E HA 0.074 4.434 4.350 0.016 0.000 0.194 201 E C 1.554 178.010 176.600 -0.239 0.000 0.996 201 E CA 0.668 56.931 56.400 -0.228 0.000 0.840 201 E CB -0.083 29.503 29.700 -0.190 0.000 0.772 201 E HN 0.694 nan 8.360 nan 0.000 0.491 202 G N 1.989 110.608 108.800 -0.303 0.000 2.165 202 G HA2 -0.281 3.689 3.960 0.016 0.000 0.226 202 G HA3 -0.281 3.689 3.960 0.016 0.000 0.226 202 G C -0.160 174.567 174.900 -0.288 0.000 1.035 202 G CA -0.149 44.761 45.100 -0.317 0.000 0.744 202 G HN 0.110 nan 8.290 nan 0.000 0.501 203 K N 1.047 121.275 120.400 -0.286 0.000 2.111 203 K HA 0.433 4.763 4.320 0.016 0.000 0.249 203 K C 1.261 177.704 176.600 -0.262 0.000 1.157 203 K CA 0.341 56.488 56.287 -0.233 0.000 1.048 203 K CB 0.571 32.949 32.500 -0.203 0.000 1.498 203 K HN 0.370 nan 8.250 nan 0.000 0.344 204 G N 0.815 109.476 108.800 -0.231 0.000 2.736 204 G HA2 0.349 4.319 3.960 0.016 0.000 0.229 204 G HA3 0.349 4.319 3.960 0.016 0.000 0.229 204 G C 0.787 175.589 174.900 -0.164 0.000 1.380 204 G CA -0.644 44.328 45.100 -0.213 0.000 1.040 204 G HN 0.496 nan 8.290 nan 0.000 0.568 205 I N -3.675 116.775 120.570 -0.200 0.000 4.032 205 I HA 0.474 4.654 4.170 0.016 0.000 0.313 205 I C -0.187 175.786 176.117 -0.240 0.000 1.272 205 I CA -0.284 60.850 61.300 -0.278 0.000 1.307 205 I CB 0.269 37.996 38.000 -0.454 0.000 1.155 205 I HN 0.007 nan 8.210 nan 0.000 0.431 206 F N 3.099 123.123 119.950 0.124 0.000 2.399 206 F HA 0.247 4.783 4.527 0.014 0.000 0.342 206 F C 1.265 177.272 175.800 0.346 0.000 1.106 206 F CA -0.195 57.948 58.000 0.239 0.000 1.196 206 F CB 0.371 39.607 39.000 0.393 0.000 1.163 206 F HN -0.071 nan 8.300 nan 0.000 0.547 207 D N 0.092 120.760 120.400 0.447 0.000 2.249 207 D HA -0.013 4.637 4.640 0.016 0.000 0.205 207 D C 0.536 176.990 176.300 0.256 0.000 0.962 207 D CA 0.968 55.160 54.000 0.319 0.000 0.860 207 D CB 0.221 41.144 40.800 0.204 0.000 0.955 207 D HN 0.447 nan 8.370 nan 0.000 0.505 208 S N -1.580 114.164 115.700 0.074 0.000 2.625 208 S HA 0.282 4.761 4.470 0.016 0.000 0.271 208 S C 0.579 174.691 174.600 -0.813 0.000 1.161 208 S CA -0.856 57.061 58.200 -0.472 0.000 0.820 208 S CB 2.462 65.534 63.200 -0.212 0.000 1.137 208 S HN -0.087 nan 8.310 nan 0.000 0.470 209 E N 0.261 119.677 120.200 -1.308 0.000 2.150 209 E HA -0.162 4.197 4.350 0.016 0.000 0.193 209 E C 0.637 177.124 176.600 -0.190 0.000 0.985 209 E CA 1.429 57.285 56.400 -0.907 0.000 0.814 209 E CB -0.153 29.006 29.700 -0.903 0.000 0.752 209 E HN 0.652 nan 8.360 nan 0.000 0.466 210 D N 0.462 120.753 120.400 -0.183 0.000 2.178 210 D HA -0.174 4.475 4.640 0.016 0.000 0.202 210 D C 1.685 177.982 176.300 -0.005 0.000 0.974 210 D CA 0.854 54.829 54.000 -0.040 0.000 0.841 210 D CB -0.070 40.716 40.800 -0.024 0.000 0.953 210 D HN 0.375 nan 8.370 nan 0.000 0.478 211 E N -0.308 119.890 120.200 -0.002 0.000 2.107 211 E HA -0.139 4.221 4.350 0.016 0.000 0.191 211 E C 1.990 178.466 176.600 -0.206 0.000 0.982 211 E CA 0.229 56.665 56.400 0.059 0.000 0.809 211 E CB -0.068 29.767 29.700 0.225 0.000 0.756 211 E HN 0.198 nan 8.360 nan 0.000 0.459 212 F N 1.431 121.052 119.950 -0.549 0.000 2.075 212 F HA -0.176 4.358 4.527 0.013 0.000 0.297 212 F C 1.805 177.416 175.800 -0.315 0.000 1.113 212 F CA 1.362 58.748 58.000 -1.023 0.000 1.218 212 F CB -0.430 38.255 39.000 -0.526 0.000 0.984 212 F HN -0.030 nan 8.300 nan 0.000 0.472 213 L N 0.286 121.248 121.223 -0.434 0.000 1.989 213 L HA -0.239 4.111 4.340 0.016 0.000 0.211 213 L C 2.316 179.062 176.870 -0.207 0.000 1.071 213 L CA 2.032 56.642 54.840 -0.383 0.000 0.749 213 L CB -0.931 41.100 42.059 -0.047 0.000 0.890 213 L HN 0.216 nan 8.230 nan 0.000 0.431 214 D N -1.004 119.345 120.400 -0.086 0.000 2.117 214 D HA -0.274 4.376 4.640 0.016 0.000 0.197 214 D C 2.049 178.345 176.300 -0.006 0.000 0.987 214 D CA 1.192 55.216 54.000 0.040 0.000 0.829 214 D CB -0.086 40.824 40.800 0.182 0.000 0.961 214 D HN 0.284 nan 8.370 nan 0.000 0.460 215 Y N -0.652 119.402 120.300 -0.411 0.000 2.097 215 Y HA -0.178 4.381 4.550 0.015 0.000 0.282 215 Y C 1.742 177.386 175.900 -0.427 0.000 1.152 215 Y CA 1.858 59.556 58.100 -0.670 0.000 1.136 215 Y CB -0.546 37.367 38.460 -0.912 0.000 0.975 215 Y HN 0.093 nan 8.280 nan 0.000 0.498 216 W N 0.105 121.323 121.300 -0.137 0.000 2.584 216 W HA 0.029 4.704 4.660 0.025 0.000 0.264 216 W C 2.319 178.743 176.519 -0.159 0.000 1.264 216 W CA 0.660 57.877 57.345 -0.213 0.000 1.306 216 W CB -0.078 29.149 29.460 -0.388 0.000 1.110 216 W HN -0.138 nan 8.180 nan 0.000 0.606 217 R N 0.045 120.565 120.500 0.032 0.000 2.236 217 R HA -0.005 4.345 4.340 0.016 0.000 0.208 217 R C 1.030 177.365 176.300 0.058 0.000 1.036 217 R CA 0.765 56.888 56.100 0.038 0.000 1.001 217 R CB -0.178 30.130 30.300 0.014 0.000 0.896 217 R HN 0.210 nan 8.270 nan 0.000 0.464 218 N N -0.736 117.988 118.700 0.040 0.000 2.177 218 N HA -0.037 4.713 4.740 0.016 0.000 0.218 218 N C -0.853 174.514 175.510 -0.238 0.000 1.182 218 N CA -0.094 52.955 53.050 -0.000 0.000 0.882 218 N CB 0.691 39.273 38.487 0.157 0.000 1.052 218 N HN 0.085 nan 8.380 nan 0.000 0.519 219 Y N 2.987 123.036 120.300 -0.420 0.000 2.442 219 Y HA 0.012 4.572 4.550 0.017 0.000 0.330 219 Y C 0.441 176.096 175.900 -0.408 0.000 1.129 219 Y CA 0.074 57.764 58.100 -0.684 0.000 1.365 219 Y CB 0.465 38.454 38.460 -0.784 0.000 1.233 219 Y HN -0.087 nan 8.280 nan 0.000 0.529 220 E N 5.871 125.602 120.200 -0.783 0.000 2.313 220 E HA 0.133 4.492 4.350 0.016 0.000 0.272 220 E C 0.749 177.162 176.600 -0.313 0.000 1.038 220 E CA -0.323 55.815 56.400 -0.437 0.000 0.863 220 E CB 1.026 30.456 29.700 -0.450 0.000 1.060 220 E HN 0.820 nan 8.360 nan 0.000 0.402 221 R N 0.337 120.826 120.500 -0.019 0.000 2.152 221 R HA -0.063 4.287 4.340 0.016 0.000 0.232 221 R C 1.124 177.449 176.300 0.041 0.000 1.117 221 R CA 1.255 57.431 56.100 0.126 0.000 0.981 221 R CB -0.152 30.215 30.300 0.111 0.000 0.870 221 R HN 0.583 nan 8.270 nan 0.000 0.451 222 T N -3.469 111.044 114.554 -0.069 0.000 2.916 222 T HA 0.202 4.562 4.350 0.016 0.000 0.292 222 T C 1.040 175.662 174.700 -0.131 0.000 1.055 222 T CA -0.477 61.587 62.100 -0.061 0.000 1.009 222 T CB 1.979 70.822 68.868 -0.041 0.000 1.118 222 T HN 0.026 nan 8.240 nan 0.000 0.497 223 S N 0.491 116.137 115.700 -0.091 0.000 2.419 223 S HA -0.225 4.255 4.470 0.016 0.000 0.233 223 S C 1.858 176.390 174.600 -0.115 0.000 1.016 223 S CA 1.182 59.316 58.200 -0.110 0.000 0.974 223 S CB -0.757 62.411 63.200 -0.054 0.000 0.786 223 S HN 0.814 nan 8.310 nan 0.000 0.492 224 Q N 0.805 120.552 119.800 -0.088 0.000 2.084 224 Q HA -0.021 4.329 4.340 0.016 0.000 0.202 224 Q C 2.117 178.053 176.000 -0.107 0.000 0.978 224 Q CA 1.508 57.264 55.803 -0.079 0.000 0.844 224 Q CB -0.228 28.476 28.738 -0.056 0.000 0.898 224 Q HN 0.647 nan 8.270 nan 0.000 0.426 225 L N -0.160 120.982 121.223 -0.135 0.000 2.313 225 L HA -0.044 4.306 4.340 0.016 0.000 0.214 225 L C 2.296 179.013 176.870 -0.256 0.000 1.119 225 L CA 0.577 55.316 54.840 -0.168 0.000 0.809 225 L CB -0.126 41.834 42.059 -0.165 0.000 0.933 225 L HN 0.163 nan 8.230 nan 0.000 0.449 226 R N -0.646 119.672 120.500 -0.303 0.000 2.246 226 R HA 0.014 4.363 4.340 0.016 0.000 0.199 226 R C 1.762 177.894 176.300 -0.280 0.000 0.984 226 R CA 0.089 55.941 56.100 -0.413 0.000 1.015 226 R CB -0.082 29.913 30.300 -0.509 0.000 0.930 226 R HN 0.316 nan 8.270 nan 0.000 0.475 227 N N 1.908 120.500 118.700 -0.180 0.000 2.094 227 N HA -0.183 4.567 4.740 0.016 0.000 0.191 227 N C 1.079 176.533 175.510 -0.094 0.000 1.023 227 N CA 1.862 54.846 53.050 -0.111 0.000 0.857 227 N CB -0.216 38.225 38.487 -0.077 0.000 1.013 227 N HN 0.386 nan 8.380 nan 0.000 0.426 228 D N -0.882 119.455 120.400 -0.106 0.000 2.339 228 D HA 0.043 4.692 4.640 0.016 0.000 0.217 228 D C 1.263 177.515 176.300 -0.079 0.000 1.050 228 D CA 0.518 54.480 54.000 -0.064 0.000 0.856 228 D CB 0.294 41.068 40.800 -0.043 0.000 0.922 228 D HN 0.186 nan 8.370 nan 0.000 0.518 229 K N -1.052 119.221 120.400 -0.211 0.000 4.224 229 K HA 0.268 4.598 4.320 0.016 0.000 0.207 229 K C -0.827 175.573 176.600 -0.334 0.000 1.175 229 K CA -0.348 55.705 56.287 -0.389 0.000 1.769 229 K CB 0.603 32.706 32.500 -0.662 0.000 2.478 229 K HN 0.107 nan 8.250 nan 0.000 0.507 230 Y N -1.065 118.951 120.300 -0.474 0.000 2.513 230 Y HA 0.491 5.050 4.550 0.016 0.000 0.340 230 Y C -0.446 175.294 175.900 -0.266 0.000 1.055 230 Y CA -1.033 56.884 58.100 -0.305 0.000 1.020 230 Y CB 1.111 39.409 38.460 -0.270 0.000 1.301 230 Y HN 0.209 nan 8.280 nan 0.000 0.453 231 N N 1.429 120.159 118.700 0.050 0.000 2.227 231 N HA 0.064 4.814 4.740 0.016 0.000 0.196 231 N C -0.974 174.681 175.510 0.241 0.000 1.142 231 N CA 0.361 53.438 53.050 0.045 0.000 0.887 231 N CB 0.345 38.836 38.487 0.006 0.000 1.022 231 N HN 0.925 nan 8.380 nan 0.000 0.500 232 N N -1.183 117.711 118.700 0.323 0.000 3.106 232 N HA 0.125 4.875 4.740 0.016 0.000 0.253 232 N C 0.367 176.081 175.510 0.341 0.000 1.506 232 N CA -0.684 52.544 53.050 0.296 0.000 0.876 232 N CB 0.521 39.091 38.487 0.139 0.000 1.452 232 N HN -0.277 nan 8.380 nan 0.000 0.542 233 I N 0.271 120.906 120.570 0.109 0.000 2.286 233 I HA -0.146 4.034 4.170 0.016 0.000 0.248 233 I C 1.598 177.817 176.117 0.170 0.000 1.115 233 I CA 1.683 63.021 61.300 0.063 0.000 1.392 233 I CB -0.578 37.293 38.000 -0.215 0.000 1.065 233 I HN 0.625 nan 8.210 nan 0.000 0.418 234 S N 0.276 116.041 115.700 0.108 0.000 2.348 234 S HA -0.206 4.273 4.470 0.016 0.000 0.221 234 S C 1.849 176.523 174.600 0.123 0.000 1.033 234 S CA 1.651 59.907 58.200 0.093 0.000 1.010 234 S CB -0.424 62.809 63.200 0.055 0.000 0.891 234 S HN 0.558 nan 8.310 nan 0.000 0.442 235 E N -0.152 120.139 120.200 0.152 0.000 2.153 235 E HA -0.188 4.171 4.350 0.016 0.000 0.194 235 E C 1.860 178.573 176.600 0.188 0.000 0.988 235 E CA 1.182 57.682 56.400 0.167 0.000 0.811 235 E CB -0.256 29.549 29.700 0.176 0.000 0.746 235 E HN 0.693 nan 8.360 nan 0.000 0.466 236 Y N 1.770 122.083 120.300 0.023 0.000 2.181 236 Y HA -0.161 4.399 4.550 0.018 0.000 0.288 236 Y C 2.115 178.051 175.900 0.060 0.000 1.146 236 Y CA 1.507 59.455 58.100 -0.253 0.000 1.164 236 Y CB 0.035 38.240 38.460 -0.426 0.000 0.982 236 Y HN -0.187 nan 8.280 nan 0.000 0.515 237 R N 0.099 120.618 120.500 0.031 0.000 2.092 237 R HA -0.131 4.218 4.340 0.016 0.000 0.231 237 R C 1.891 178.193 176.300 0.003 0.000 1.119 237 R CA 1.339 57.425 56.100 -0.023 0.000 0.970 237 R CB -0.292 30.070 30.300 0.103 0.000 0.864 237 R HN 0.390 nan 8.270 nan 0.000 0.440 238 N N -0.024 118.710 118.700 0.057 0.000 2.188 238 N HA -0.200 4.550 4.740 0.016 0.000 0.184 238 N C 1.287 176.887 175.510 0.150 0.000 1.018 238 N CA 0.965 54.065 53.050 0.084 0.000 0.858 238 N CB -0.353 38.177 38.487 0.072 0.000 0.989 238 N HN 0.317 nan 8.380 nan 0.000 0.426 239 W N 1.950 123.203 121.300 -0.078 0.000 2.358 239 W HA -0.011 4.659 4.660 0.018 0.000 0.303 239 W C 1.791 178.229 176.519 -0.135 0.000 1.208 239 W CA 0.774 58.070 57.345 -0.081 0.000 1.274 239 W CB -0.181 29.235 29.460 -0.073 0.000 1.138 239 W HN -0.109 nan 8.180 nan 0.000 0.515 240 I N -0.158 120.288 120.570 -0.207 0.000 2.252 240 I HA -0.294 3.886 4.170 0.016 0.000 0.245 240 I C 2.218 178.208 176.117 -0.212 0.000 1.102 240 I CA 1.521 62.607 61.300 -0.357 0.000 1.385 240 I CB -1.806 35.987 38.000 -0.344 0.000 1.064 240 I HN 0.086 nan 8.210 nan 0.000 0.414 241 Y N 2.312 122.502 120.300 -0.182 0.000 2.165 241 Y HA -0.232 4.327 4.550 0.016 0.000 0.286 241 Y C 2.636 178.457 175.900 -0.132 0.000 1.155 241 Y CA 1.823 59.850 58.100 -0.122 0.000 1.164 241 Y CB -0.180 38.239 38.460 -0.069 0.000 0.978 241 Y HN 0.071 nan 8.280 nan 0.000 0.513 242 R N -0.505 119.984 120.500 -0.019 0.000 2.307 242 R HA 0.121 4.470 4.340 0.016 0.000 0.199 242 R C 1.112 177.282 176.300 -0.217 0.000 1.000 242 R CA 0.734 56.781 56.100 -0.088 0.000 1.023 242 R CB -0.149 30.150 30.300 -0.003 0.000 0.908 242 R HN 0.549 nan 8.270 nan 0.000 0.473 243 G N 1.524 110.134 108.800 -0.318 0.000 2.135 243 G HA2 -0.283 3.687 3.960 0.016 0.000 0.183 243 G HA3 -0.283 3.687 3.960 0.016 0.000 0.183 243 G C -0.140 174.468 174.900 -0.486 0.000 1.004 243 G CA -0.242 44.653 45.100 -0.342 0.000 0.677 243 G HN 0.330 nan 8.290 nan 0.000 0.512 244 R N -1.275 118.709 120.500 -0.860 0.000 3.261 244 R HA -0.206 4.144 4.340 0.016 0.000 0.257 244 R C 0.639 176.520 176.300 -0.699 0.000 1.014 244 R CA 1.835 57.028 56.100 -1.513 0.000 0.681 244 R CB -1.858 27.729 30.300 -1.187 0.000 1.155 244 R HN 1.073 nan 8.270 nan 0.000 0.424 245 K N 0.000 120.154 120.400 -0.411 0.000 2.780 245 K HA 0.000 4.330 4.320 0.016 0.000 0.191 245 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 245 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543