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 2hta_1_B DATA FIRST_RESID -2 DATA SEQUENCE ASHMINKIFA LPVIEQLTPV LSRRQLDDLD LIVVDHPQVK ASFALQGAHL DATA SEQUENCE LSWKPVGEEE VLWLSNNTPF KTGVALRGGV PICWPWFGPA AQQGLPSHGF DATA SEQUENCE ARNLPWALKA HNEDDNGVML TFELQSSEAT RKYWPHDFTL LARFKVGKTC DATA SEQUENCE EIELEAHGEF ATTSALHSYF NVGDIANVKV SGLGDRFIDK VNDAKEGVLT DATA SEQUENCE DGIQTFPDRT DRVYLNPEAC SVIHDATLNR TIDVVHHHHL NVVGWNPGPA DATA SEQUENCE LSVSMGDMPD DGYKTFVCVE TVYATAPQQA TEEKPSRLAQ TICVAKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.505 177.584 -0.131 0.000 1.274 -2 A CA 0.000 51.855 52.037 -0.304 0.000 0.836 -2 A CB 0.000 18.790 19.000 -0.350 0.000 0.831 -1 S N 0.030 115.704 115.700 -0.044 0.000 2.402 -1 S HA -0.212 4.257 4.470 -0.002 0.000 0.229 -1 S C 1.724 176.312 174.600 -0.020 0.000 1.021 -1 S CA 1.944 60.122 58.200 -0.036 0.000 0.974 -1 S CB -0.782 62.406 63.200 -0.020 0.000 0.800 -1 S HN 0.778 nan 8.310 nan 0.000 0.484 0 H N 1.203 120.231 119.070 -0.070 0.000 2.290 0 H HA -0.011 4.544 4.556 -0.002 0.000 0.298 0 H C 2.141 177.426 175.328 -0.071 0.000 1.087 0 H CA 2.105 58.117 56.048 -0.060 0.000 1.291 0 H CB -0.409 29.323 29.762 -0.050 0.000 1.369 0 H HN 0.425 nan 8.280 nan 0.000 0.492 1 M N -0.096 119.470 119.600 -0.057 0.000 2.132 1 M HA -0.045 4.434 4.480 -0.002 0.000 0.263 1 M C 1.958 178.180 176.300 -0.130 0.000 1.065 1 M CA 1.514 56.743 55.300 -0.118 0.000 1.122 1 M CB -0.340 32.195 32.600 -0.108 0.000 1.365 1 M HN 0.435 nan 8.290 nan 0.000 0.411 2 I N 0.163 120.679 120.570 -0.090 0.000 2.202 2 I HA -0.314 3.854 4.170 -0.002 0.000 0.242 2 I C 1.874 178.033 176.117 0.070 0.000 1.091 2 I CA 1.006 62.308 61.300 0.002 0.000 1.368 2 I CB -0.813 37.185 38.000 -0.002 0.000 1.058 2 I HN 0.323 nan 8.210 nan 0.000 0.410 3 N N 1.132 119.810 118.700 -0.036 0.000 2.137 3 N HA -0.251 4.488 4.740 -0.002 0.000 0.190 3 N C 1.751 177.232 175.510 -0.049 0.000 1.017 3 N CA 1.280 54.307 53.050 -0.038 0.000 0.859 3 N CB -0.381 38.042 38.487 -0.107 0.000 1.002 3 N HN 0.391 nan 8.380 nan 0.000 0.428 4 K N 0.938 121.239 120.400 -0.166 0.000 2.063 4 K HA -0.066 4.253 4.320 -0.002 0.000 0.208 4 K C 2.042 178.550 176.600 -0.153 0.000 1.048 4 K CA 0.898 57.068 56.287 -0.194 0.000 0.928 4 K CB -0.153 32.183 32.500 -0.274 0.000 0.713 4 K HN 0.091 nan 8.250 nan 0.000 0.442 5 I N 0.254 120.740 120.570 -0.139 0.000 2.163 5 I HA -0.283 3.886 4.170 -0.002 0.000 0.243 5 I C 1.831 177.819 176.117 -0.214 0.000 1.085 5 I CA 1.482 62.659 61.300 -0.205 0.000 1.347 5 I CB -0.231 37.642 38.000 -0.211 0.000 1.044 5 I HN 0.124 nan 8.210 nan 0.000 0.408 6 F N 0.342 120.225 119.950 -0.112 0.000 2.604 6 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 6 F C 2.284 178.038 175.800 -0.078 0.000 1.131 6 F CA 0.728 58.680 58.000 -0.080 0.000 1.457 6 F CB -0.282 38.677 39.000 -0.069 0.000 1.095 6 F HN 0.001 nan 8.300 nan 0.000 0.574 7 A N -0.224 122.615 122.820 0.031 0.000 2.178 7 A HA 0.201 4.520 4.320 -0.002 0.000 0.211 7 A C 0.998 178.549 177.584 -0.055 0.000 1.157 7 A CA -0.110 51.917 52.037 -0.016 0.000 0.780 7 A CB -0.531 18.444 19.000 -0.042 0.000 0.828 7 A HN 0.170 nan 8.150 nan 0.000 0.476 8 L N 1.023 122.190 121.223 -0.094 0.000 2.483 8 L HA 0.164 4.503 4.340 -0.002 0.000 0.276 8 L C -2.087 174.736 176.870 -0.079 0.000 1.213 8 L CA -1.642 53.135 54.840 -0.106 0.000 0.843 8 L CB -0.057 41.914 42.059 -0.147 0.000 1.107 8 L HN 0.080 nan 8.230 nan 0.000 0.487 9 P HA 0.014 nan 4.420 nan 0.000 0.266 9 P C -0.649 176.619 177.300 -0.054 0.000 1.195 9 P CA -0.297 62.773 63.100 -0.050 0.000 0.768 9 P CB 0.419 32.093 31.700 -0.044 0.000 0.838 10 V N 4.826 124.715 119.914 -0.042 0.000 2.479 10 V HA -0.003 4.116 4.120 -0.002 0.000 0.281 10 V C 1.790 177.864 176.094 -0.033 0.000 1.031 10 V CA 0.623 62.899 62.300 -0.040 0.000 1.038 10 V CB -0.150 31.655 31.823 -0.030 0.000 0.981 10 V HN 0.504 nan 8.190 nan 0.000 0.478 11 I N 3.469 124.018 120.570 -0.035 0.000 2.494 11 I HA 0.073 4.242 4.170 -0.002 0.000 0.250 11 I C 0.671 176.777 176.117 -0.019 0.000 1.112 11 I CA 0.769 62.054 61.300 -0.025 0.000 1.438 11 I CB 0.253 38.239 38.000 -0.024 0.000 1.111 11 I HN 0.713 nan 8.210 nan 0.000 0.431 12 E N 0.720 120.907 120.200 -0.022 0.000 2.290 12 E HA 0.418 4.766 4.350 -0.002 0.000 0.274 12 E C -0.986 175.599 176.600 -0.024 0.000 0.889 12 E CA -0.830 55.559 56.400 -0.018 0.000 0.760 12 E CB 1.561 31.254 29.700 -0.013 0.000 1.206 12 E HN -0.116 nan 8.360 nan 0.000 0.419 13 Q N 2.539 122.329 119.800 -0.018 0.000 2.337 13 Q HA 0.212 4.551 4.340 -0.002 0.000 0.255 13 Q C -0.321 175.669 176.000 -0.018 0.000 0.997 13 Q CA -0.019 55.773 55.803 -0.018 0.000 0.925 13 Q CB 0.960 29.693 28.738 -0.009 0.000 1.212 13 Q HN 0.751 nan 8.270 nan 0.000 0.436 14 L N 2.096 123.295 121.223 -0.039 0.000 2.068 14 L HA 0.148 4.487 4.340 -0.002 0.000 0.204 14 L C 1.094 177.961 176.870 -0.006 0.000 1.076 14 L CA 1.414 56.229 54.840 -0.042 0.000 0.753 14 L CB -0.227 41.744 42.059 -0.148 0.000 0.910 14 L HN 0.822 nan 8.230 nan 0.000 0.439 15 T N -6.613 107.929 114.554 -0.021 0.000 2.778 15 T HA 0.374 4.722 4.350 -0.002 0.000 0.293 15 T C -2.341 172.368 174.700 0.015 0.000 1.144 15 T CA -1.549 60.563 62.100 0.020 0.000 1.010 15 T CB 1.156 70.055 68.868 0.051 0.000 1.325 15 T HN -0.329 nan 8.240 nan 0.000 0.515 16 P HA -0.050 nan 4.420 nan 0.000 0.217 16 P C 1.396 178.713 177.300 0.029 0.000 1.148 16 P CA 1.433 64.546 63.100 0.022 0.000 0.828 16 P CB -0.074 31.638 31.700 0.021 0.000 0.783 17 V N -6.488 113.456 119.914 0.051 0.000 3.528 17 V HA 0.290 4.408 4.120 -0.002 0.000 0.294 17 V C 0.428 176.563 176.094 0.067 0.000 1.404 17 V CA 0.122 62.472 62.300 0.084 0.000 1.065 17 V CB -0.400 31.529 31.823 0.176 0.000 0.904 17 V HN -0.129 nan 8.190 nan 0.000 0.435 18 L N 2.397 123.624 121.223 0.006 0.000 2.333 18 L HA 0.788 5.126 4.340 -0.002 0.000 0.280 18 L C -0.168 176.664 176.870 -0.064 0.000 1.004 18 L CA -0.125 54.684 54.840 -0.052 0.000 0.820 18 L CB 2.154 44.105 42.059 -0.180 0.000 1.247 18 L HN 0.450 nan 8.230 nan 0.000 0.416 19 S N 2.899 118.565 115.700 -0.057 0.000 2.599 19 S HA 0.629 5.097 4.470 -0.002 0.000 0.287 19 S C -0.909 173.654 174.600 -0.061 0.000 1.105 19 S CA -1.038 57.128 58.200 -0.057 0.000 0.899 19 S CB 2.664 65.836 63.200 -0.048 0.000 1.100 19 S HN 0.554 nan 8.310 nan 0.000 0.482 20 R N 1.041 121.511 120.500 -0.050 0.000 2.346 20 R HA 0.551 4.890 4.340 -0.002 0.000 0.311 20 R C -0.652 175.620 176.300 -0.047 0.000 0.983 20 R CA -0.358 55.719 56.100 -0.038 0.000 0.880 20 R CB 0.886 31.174 30.300 -0.021 0.000 1.100 20 R HN 0.861 nan 8.270 nan 0.000 0.453 21 R N 1.883 122.349 120.500 -0.057 0.000 2.922 21 R HA 0.366 4.705 4.340 -0.002 0.000 0.256 21 R C -0.961 175.301 176.300 -0.063 0.000 1.138 21 R CA -0.965 55.090 56.100 -0.075 0.000 0.995 21 R CB 1.844 32.072 30.300 -0.120 0.000 1.226 21 R HN 0.524 nan 8.270 nan 0.000 0.481 22 Q N 1.296 121.050 119.800 -0.078 0.000 2.289 22 Q HA 0.425 4.764 4.340 -0.002 0.000 0.270 22 Q C -2.003 173.931 176.000 -0.109 0.000 1.038 22 Q CA -0.812 54.953 55.803 -0.063 0.000 0.812 22 Q CB 2.080 30.796 28.738 -0.037 0.000 1.300 22 Q HN 0.344 nan 8.270 nan 0.000 0.427 23 L N 4.300 125.447 121.223 -0.126 0.000 2.376 23 L HA 0.436 4.775 4.340 -0.002 0.000 0.275 23 L C -0.024 176.775 176.870 -0.119 0.000 0.987 23 L CA 0.467 55.164 54.840 -0.237 0.000 0.828 23 L CB 1.273 42.989 42.059 -0.571 0.000 1.249 23 L HN 0.948 nan 8.230 nan 0.000 0.409 24 D N 2.308 122.655 120.400 -0.089 0.000 3.899 24 D HA -0.328 4.311 4.640 -0.002 0.000 0.146 24 D C 0.586 176.900 176.300 0.023 0.000 0.820 24 D CA 2.190 56.183 54.000 -0.011 0.000 1.056 24 D CB -0.211 40.611 40.800 0.035 0.000 0.474 24 D HN 0.768 nan 8.370 nan 0.000 0.457 25 D N -0.173 120.265 120.400 0.063 0.000 2.277 25 D HA 0.143 4.782 4.640 -0.002 0.000 0.208 25 D C 0.297 176.635 176.300 0.064 0.000 0.962 25 D CA 0.370 54.404 54.000 0.056 0.000 0.865 25 D CB -0.009 40.828 40.800 0.061 0.000 0.939 25 D HN 0.250 nan 8.370 nan 0.000 0.510 26 L N 1.178 122.458 121.223 0.094 0.000 2.309 26 L HA 0.291 4.630 4.340 -0.002 0.000 0.282 26 L C -0.007 176.906 176.870 0.072 0.000 1.036 26 L CA -0.835 54.066 54.840 0.102 0.000 0.806 26 L CB 1.677 43.837 42.059 0.168 0.000 1.220 26 L HN -0.289 nan 8.230 nan 0.000 0.429 27 D N 3.920 124.357 120.400 0.062 0.000 2.308 27 D HA 0.467 5.106 4.640 -0.002 0.000 0.251 27 D C -0.348 175.983 176.300 0.052 0.000 1.127 27 D CA 0.055 54.082 54.000 0.044 0.000 0.876 27 D CB 1.835 42.666 40.800 0.051 0.000 1.176 27 D HN 0.227 nan 8.370 nan 0.000 0.446 28 L N 2.435 123.673 121.223 0.024 0.000 2.342 28 L HA 0.478 4.817 4.340 -0.002 0.000 0.271 28 L C -0.231 176.654 176.870 0.025 0.000 1.008 28 L CA -1.057 53.798 54.840 0.024 0.000 0.818 28 L CB 2.045 44.081 42.059 -0.038 0.000 1.296 28 L HN 0.112 nan 8.230 nan 0.000 0.427 29 I N 3.108 123.731 120.570 0.088 0.000 2.339 29 I HA 0.388 4.557 4.170 -0.002 0.000 0.290 29 I C -0.190 175.988 176.117 0.101 0.000 0.994 29 I CA -0.532 60.820 61.300 0.086 0.000 1.191 29 I CB 1.737 39.808 38.000 0.119 0.000 1.343 29 I HN 0.174 nan 8.210 nan 0.000 0.458 30 V N 7.052 126.956 119.914 -0.016 0.000 2.448 30 V HA 0.402 4.520 4.120 -0.002 0.000 0.295 30 V C 0.049 176.152 176.094 0.014 0.000 1.025 30 V CA -0.800 61.437 62.300 -0.105 0.000 0.859 30 V CB 2.416 34.025 31.823 -0.356 0.000 0.988 30 V HN 0.401 nan 8.190 nan 0.000 0.431 31 V N 3.663 123.661 119.914 0.140 0.000 2.348 31 V HA 0.375 4.494 4.120 -0.002 0.000 0.270 31 V C -0.322 175.961 176.094 0.316 0.000 1.037 31 V CA -0.181 62.251 62.300 0.219 0.000 0.872 31 V CB 1.425 33.416 31.823 0.281 0.000 1.002 31 V HN 0.904 nan 8.190 nan 0.000 0.464 32 D N 3.925 124.482 120.400 0.261 0.000 2.462 32 D HA 0.247 4.885 4.640 -0.002 0.000 0.249 32 D C -0.664 175.768 176.300 0.219 0.000 1.117 32 D CA -0.154 54.016 54.000 0.282 0.000 0.900 32 D CB 0.396 41.340 40.800 0.239 0.000 1.039 32 D HN 0.625 nan 8.370 nan 0.000 0.516 33 H N 2.835 121.973 119.070 0.114 0.000 2.679 33 H HA 0.362 4.916 4.556 -0.002 0.000 0.367 33 H C -2.012 173.352 175.328 0.059 0.000 1.162 33 H CA -1.867 54.233 56.048 0.086 0.000 1.181 33 H CB 2.396 32.223 29.762 0.107 0.000 1.693 33 H HN 0.053 nan 8.280 nan 0.000 0.538 34 P HA -0.132 nan 4.420 nan 0.000 0.218 34 P C 0.916 178.282 177.300 0.109 0.000 1.146 34 P CA 1.221 64.284 63.100 -0.062 0.000 0.813 34 P CB 0.462 32.056 31.700 -0.177 0.000 0.778 35 Q N -1.587 118.439 119.800 0.377 0.000 2.319 35 Q HA 0.232 4.571 4.340 -0.002 0.000 0.209 35 Q C 0.150 176.266 176.000 0.193 0.000 0.884 35 Q CA 0.126 56.094 55.803 0.274 0.000 0.938 35 Q CB 1.023 29.940 28.738 0.298 0.000 1.098 35 Q HN 0.127 nan 8.270 nan 0.000 0.517 36 V N 0.146 120.195 119.914 0.225 0.000 3.036 36 V HA 0.341 4.460 4.120 -0.002 0.000 0.288 36 V C -1.921 174.267 176.094 0.158 0.000 1.407 36 V CA -0.731 61.658 62.300 0.149 0.000 0.983 36 V CB 2.339 34.298 31.823 0.226 0.000 1.128 36 V HN -0.045 nan 8.190 nan 0.000 0.439 37 K N 4.147 124.584 120.400 0.062 0.000 2.292 37 K HA 0.921 5.240 4.320 -0.002 0.000 0.257 37 K C -0.635 176.111 176.600 0.242 0.000 0.940 37 K CA -0.205 56.145 56.287 0.106 0.000 0.811 37 K CB 2.105 34.412 32.500 -0.321 0.000 1.120 37 K HN 1.041 nan 8.250 nan 0.000 0.428 38 A N 1.217 124.308 122.820 0.451 0.000 2.587 38 A HA 0.761 5.080 4.320 -0.002 0.000 0.293 38 A C -1.242 176.475 177.584 0.222 0.000 1.087 38 A CA -0.720 51.511 52.037 0.324 0.000 0.692 38 A CB 1.718 20.866 19.000 0.248 0.000 1.291 38 A HN 0.666 nan 8.150 nan 0.000 0.407 39 S N -0.443 115.200 115.700 -0.096 0.000 2.556 39 S HA 0.915 5.384 4.470 -0.002 0.000 0.271 39 S C -1.244 173.079 174.600 -0.462 0.000 1.135 39 S CA -0.591 57.500 58.200 -0.180 0.000 0.858 39 S CB 1.132 64.195 63.200 -0.228 0.000 1.114 39 S HN 0.816 nan 8.310 nan 0.000 0.468 40 F N 0.116 119.984 119.950 -0.137 0.000 2.599 40 F HA 0.825 5.352 4.527 -0.001 0.000 0.311 40 F C 0.261 175.964 175.800 -0.161 0.000 1.076 40 F CA -0.739 57.132 58.000 -0.216 0.000 0.937 40 F CB 2.183 41.017 39.000 -0.277 0.000 1.282 40 F HN 0.979 nan 8.300 nan 0.000 0.460 41 A N 2.116 124.930 122.820 -0.010 0.000 2.305 41 A HA 0.618 4.937 4.320 -0.002 0.000 0.322 41 A C 0.627 178.166 177.584 -0.075 0.000 1.187 41 A CA -0.530 51.495 52.037 -0.021 0.000 0.825 41 A CB 0.641 19.587 19.000 -0.091 0.000 1.164 41 A HN 0.954 nan 8.150 nan 0.000 0.498 42 L N 0.830 122.069 121.223 0.027 0.000 2.079 42 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 42 L C 1.763 178.661 176.870 0.047 0.000 1.081 42 L CA 1.100 55.986 54.840 0.076 0.000 0.752 42 L CB -0.245 41.920 42.059 0.176 0.000 0.896 42 L HN 0.857 nan 8.230 nan 0.000 0.433 43 Q N 0.356 120.189 119.800 0.054 0.000 2.262 43 Q HA 0.165 4.504 4.340 -0.002 0.000 0.272 43 Q C 0.958 176.955 176.000 -0.004 0.000 1.076 43 Q CA 0.714 56.573 55.803 0.094 0.000 0.905 43 Q CB 0.332 29.106 28.738 0.061 0.000 1.182 43 Q HN 0.385 nan 8.270 nan 0.000 0.390 44 G N 3.196 112.020 108.800 0.040 0.000 2.159 44 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.256 44 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.256 44 G C 0.484 174.828 174.900 -0.927 0.000 0.977 44 G CA 0.050 45.056 45.100 -0.156 0.000 0.652 44 G HN 1.761 nan 8.290 nan 0.000 0.531 45 A N -1.057 120.933 122.820 -1.384 0.000 2.462 45 A HA -0.204 4.115 4.320 -0.002 0.000 0.294 45 A C 0.331 177.410 177.584 -0.842 0.000 1.461 45 A CA 2.235 53.368 52.037 -1.506 0.000 0.765 45 A CB -2.034 15.730 19.000 -2.060 0.000 1.071 45 A HN 2.210 nan 8.150 nan 0.000 0.401 46 H N -0.524 118.194 119.070 -0.586 0.000 2.690 46 H HA 0.494 5.049 4.556 -0.002 0.000 0.289 46 H C 0.141 175.247 175.328 -0.369 0.000 1.089 46 H CA -0.984 54.838 56.048 -0.375 0.000 1.299 46 H CB 0.488 30.070 29.762 -0.301 0.000 1.405 46 H HN 0.602 nan 8.280 nan 0.000 0.463 47 L N 6.503 127.577 121.223 -0.250 0.000 2.500 47 L HA 0.046 4.385 4.340 -0.002 0.000 0.272 47 L C -0.277 176.467 176.870 -0.211 0.000 1.149 47 L CA 0.531 55.033 54.840 -0.564 0.000 0.897 47 L CB 0.084 41.844 42.059 -0.497 0.000 1.178 47 L HN 0.840 nan 8.230 nan 0.000 0.473 48 L N 3.410 124.456 121.223 -0.295 0.000 2.357 48 L HA 0.260 4.599 4.340 -0.002 0.000 0.211 48 L C 0.609 177.411 176.870 -0.114 0.000 1.075 48 L CA 0.537 55.279 54.840 -0.163 0.000 0.830 48 L CB -0.241 41.724 42.059 -0.157 0.000 0.996 48 L HN 0.826 nan 8.230 nan 0.000 0.467 49 S N -2.201 113.433 115.700 -0.111 0.000 2.537 49 S HA 0.466 4.935 4.470 -0.002 0.000 0.271 49 S C -2.055 172.613 174.600 0.113 0.000 1.148 49 S CA -0.719 57.494 58.200 0.021 0.000 0.868 49 S CB 1.885 65.133 63.200 0.080 0.000 1.115 49 S HN 0.182 nan 8.310 nan 0.000 0.461 50 W N 2.690 123.962 121.300 -0.048 0.000 3.036 50 W HA 0.660 5.319 4.660 -0.002 0.000 0.337 50 W C -1.668 174.850 176.519 -0.002 0.000 1.055 50 W CA -0.600 56.732 57.345 -0.022 0.000 1.248 50 W CB 1.319 30.776 29.460 -0.005 0.000 1.335 50 W HN 0.927 nan 8.180 nan 0.000 0.446 51 K N 8.537 128.641 120.400 -0.494 0.000 2.621 51 K HA 0.404 4.723 4.320 -0.002 0.000 0.233 51 K C -2.622 173.617 176.600 -0.603 0.000 0.972 51 K CA -1.742 54.197 56.287 -0.579 0.000 0.988 51 K CB 1.715 34.008 32.500 -0.344 0.000 1.187 51 K HN 0.093 nan 8.250 nan 0.000 0.471 52 P HA -0.046 nan 4.420 nan 0.000 0.275 52 P C 0.064 177.223 177.300 -0.234 0.000 1.228 52 P CA -0.448 62.418 63.100 -0.391 0.000 0.786 52 P CB 1.100 32.591 31.700 -0.348 0.000 0.927 53 V N 3.161 123.014 119.914 -0.102 0.000 2.644 53 V HA 0.175 4.294 4.120 -0.002 0.000 0.305 53 V C 1.591 177.635 176.094 -0.083 0.000 1.053 53 V CA 2.473 64.727 62.300 -0.076 0.000 1.186 53 V CB -0.577 31.237 31.823 -0.016 0.000 0.895 53 V HN 1.047 nan 8.190 nan 0.000 0.490 54 G N 4.587 113.333 108.800 -0.090 0.000 2.284 54 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.230 54 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.230 54 G C 0.126 174.969 174.900 -0.095 0.000 1.021 54 G CA 0.182 45.236 45.100 -0.076 0.000 0.619 54 G HN 0.706 nan 8.290 nan 0.000 0.510 55 E N 1.167 121.284 120.200 -0.137 0.000 2.250 55 E HA 0.524 4.872 4.350 -0.002 0.000 0.265 55 E C 0.180 176.689 176.600 -0.152 0.000 1.033 55 E CA -0.651 55.660 56.400 -0.148 0.000 0.888 55 E CB 0.881 30.455 29.700 -0.210 0.000 1.151 55 E HN 0.374 nan 8.360 nan 0.000 0.412 56 E N 1.383 121.514 120.200 -0.116 0.000 2.392 56 E HA 0.035 4.384 4.350 -0.002 0.000 0.256 56 E C -0.046 176.480 176.600 -0.123 0.000 1.145 56 E CA -0.162 56.178 56.400 -0.099 0.000 0.929 56 E CB 0.489 30.159 29.700 -0.051 0.000 0.998 56 E HN 0.246 nan 8.360 nan 0.000 0.442 57 E N 0.963 121.103 120.200 -0.100 0.000 2.608 57 E HA -0.063 4.286 4.350 -0.002 0.000 0.259 57 E C 0.859 177.447 176.600 -0.020 0.000 0.951 57 E CA 0.200 56.548 56.400 -0.087 0.000 0.945 57 E CB 0.608 30.282 29.700 -0.043 0.000 0.916 57 E HN 0.198 nan 8.360 nan 0.000 0.477 58 V N 3.664 123.568 119.914 -0.018 0.000 2.685 58 V HA -0.032 4.087 4.120 -0.002 0.000 0.244 58 V C 1.104 177.390 176.094 0.321 0.000 1.054 58 V CA 0.806 63.200 62.300 0.156 0.000 1.076 58 V CB -0.027 31.895 31.823 0.166 0.000 0.725 58 V HN 0.416 nan 8.190 nan 0.000 0.467 59 L N -1.021 120.348 121.223 0.242 0.000 2.325 59 L HA 0.374 4.713 4.340 -0.002 0.000 0.279 59 L C -0.684 176.309 176.870 0.206 0.000 1.054 59 L CA -0.387 54.567 54.840 0.191 0.000 0.804 59 L CB 1.254 43.374 42.059 0.102 0.000 1.200 59 L HN 0.325 nan 8.230 nan 0.000 0.436 60 W N 4.135 125.468 121.300 0.055 0.000 2.365 60 W HA 0.582 5.241 4.660 -0.002 0.000 0.316 60 W C -1.264 175.203 176.519 -0.087 0.000 1.164 60 W CA -0.451 56.916 57.345 0.037 0.000 1.204 60 W CB 1.204 30.745 29.460 0.135 0.000 1.213 60 W HN 0.248 nan 8.180 nan 0.000 0.539 61 L N 5.543 126.278 121.223 -0.814 0.000 2.408 61 L HA 0.450 4.789 4.340 -0.002 0.000 0.268 61 L C -0.396 175.649 176.870 -1.376 0.000 0.986 61 L CA -0.483 53.863 54.840 -0.824 0.000 0.820 61 L CB 2.092 43.909 42.059 -0.403 0.000 1.303 61 L HN 0.330 nan 8.230 nan 0.000 0.411 62 S N 2.600 117.624 115.700 -1.126 0.000 2.481 62 S HA 0.119 4.588 4.470 -0.002 0.000 0.276 62 S C 0.936 175.319 174.600 -0.362 0.000 1.247 62 S CA -0.135 57.581 58.200 -0.807 0.000 1.053 62 S CB 0.035 63.068 63.200 -0.279 0.000 0.925 62 S HN 0.772 nan 8.310 nan 0.000 0.491 63 N N 4.254 122.806 118.700 -0.247 0.000 2.571 63 N HA 0.051 4.790 4.740 -0.002 0.000 0.189 63 N C 0.365 175.877 175.510 0.003 0.000 1.154 63 N CA 0.670 53.680 53.050 -0.067 0.000 0.907 63 N CB -0.048 38.434 38.487 -0.008 0.000 0.977 63 N HN 0.554 nan 8.380 nan 0.000 0.449 64 N N -1.619 117.081 118.700 -0.000 0.000 2.177 64 N HA 0.032 4.771 4.740 -0.002 0.000 0.218 64 N C -0.638 174.888 175.510 0.027 0.000 1.182 64 N CA 0.051 53.124 53.050 0.038 0.000 0.882 64 N CB 0.640 39.169 38.487 0.069 0.000 1.052 64 N HN 0.002 nan 8.380 nan 0.000 0.519 65 T N 2.035 116.580 114.554 -0.015 0.000 2.884 65 T HA 0.269 4.617 4.350 -0.002 0.000 0.298 65 T C -2.496 172.192 174.700 -0.019 0.000 0.998 65 T CA -1.359 60.693 62.100 -0.079 0.000 1.124 65 T CB 0.571 69.287 68.868 -0.252 0.000 0.931 65 T HN -0.064 nan 8.240 nan 0.000 0.531 66 P HA 0.221 nan 4.420 nan 0.000 0.269 66 P C -0.920 176.327 177.300 -0.089 0.000 1.215 66 P CA -0.116 62.990 63.100 0.010 0.000 0.780 66 P CB 0.198 31.885 31.700 -0.021 0.000 0.898 67 F N 2.353 122.261 119.950 -0.070 0.000 2.371 67 F HA 0.335 4.861 4.527 -0.002 0.000 0.343 67 F C 0.604 176.375 175.800 -0.048 0.000 1.150 67 F CA -0.255 57.698 58.000 -0.078 0.000 1.220 67 F CB 0.569 39.517 39.000 -0.087 0.000 1.475 67 F HN -0.132 nan 8.300 nan 0.000 0.521 68 K N 0.881 121.298 120.400 0.029 0.000 2.422 68 K HA 0.394 4.713 4.320 -0.002 0.000 0.251 68 K C -0.268 176.343 176.600 0.018 0.000 0.933 68 K CA -0.696 55.611 56.287 0.033 0.000 0.798 68 K CB 1.995 34.507 32.500 0.021 0.000 1.238 68 K HN 0.126 nan 8.250 nan 0.000 0.428 69 T N 0.852 115.427 114.554 0.035 0.000 2.866 69 T HA 0.144 4.493 4.350 -0.002 0.000 0.293 69 T C 1.264 175.987 174.700 0.038 0.000 1.005 69 T CA 1.586 63.711 62.100 0.041 0.000 1.162 69 T CB 0.042 68.939 68.868 0.049 0.000 0.968 69 T HN 0.835 nan 8.240 nan 0.000 0.530 70 G N 2.319 111.147 108.800 0.047 0.000 2.179 70 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 70 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 70 G C 0.200 175.117 174.900 0.028 0.000 0.977 70 G CA 0.009 45.140 45.100 0.052 0.000 0.641 70 G HN 0.793 nan 8.290 nan 0.000 0.533 71 V N 1.619 121.534 119.914 0.001 0.000 2.407 71 V HA 0.719 4.838 4.120 -0.002 0.000 0.278 71 V C 1.018 177.075 176.094 -0.061 0.000 1.037 71 V CA -0.428 61.858 62.300 -0.024 0.000 0.900 71 V CB 1.245 33.049 31.823 -0.031 0.000 0.983 71 V HN 1.113 nan 8.190 nan 0.000 0.459 72 A N 6.072 128.865 122.820 -0.045 0.000 2.540 72 A HA 0.437 4.756 4.320 -0.002 0.000 0.239 72 A C -0.188 177.303 177.584 -0.156 0.000 1.061 72 A CA 0.006 52.008 52.037 -0.060 0.000 0.758 72 A CB -0.141 18.849 19.000 -0.017 0.000 0.991 72 A HN 0.796 nan 8.150 nan 0.000 0.502 73 L N 1.836 122.906 121.223 -0.254 0.000 2.350 73 L HA 0.466 4.805 4.340 -0.002 0.000 0.275 73 L C 0.760 177.417 176.870 -0.354 0.000 1.099 73 L CA -0.461 54.092 54.840 -0.478 0.000 0.808 73 L CB 0.974 42.493 42.059 -0.900 0.000 1.149 73 L HN 0.785 nan 8.230 nan 0.000 0.442 74 R N 2.268 122.550 120.500 -0.362 0.000 2.198 74 R HA 0.686 5.024 4.340 -0.002 0.000 0.339 74 R C -0.181 175.801 176.300 -0.529 0.000 1.020 74 R CA 0.491 56.392 56.100 -0.331 0.000 0.864 74 R CB 0.586 30.801 30.300 -0.142 0.000 1.105 74 R HN 0.794 nan 8.270 nan 0.000 0.463 75 G N 1.632 109.879 108.800 -0.923 0.000 2.373 75 G HA2 0.348 4.307 3.960 -0.002 0.000 0.634 75 G HA3 0.348 4.307 3.960 -0.002 0.000 0.634 75 G C 0.261 174.979 174.900 -0.303 0.000 1.267 75 G CA -0.421 44.154 45.100 -0.875 0.000 1.008 75 G HN 1.278 nan 8.290 nan 0.000 0.497 76 G N -2.009 106.739 108.800 -0.087 0.000 2.566 76 G HA2 0.127 4.086 3.960 -0.002 0.000 0.280 76 G HA3 0.127 4.086 3.960 -0.002 0.000 0.280 76 G C 0.283 175.237 174.900 0.090 0.000 1.225 76 G CA 1.089 46.219 45.100 0.050 0.000 0.966 76 G HN 2.092 nan 8.290 nan 0.000 0.560 77 V N 2.443 122.335 119.914 -0.036 0.000 2.276 77 V HA 0.447 4.566 4.120 -0.002 0.000 0.268 77 V C -2.086 173.745 176.094 -0.439 0.000 1.032 77 V CA -0.915 61.314 62.300 -0.118 0.000 0.810 77 V CB 1.305 33.092 31.823 -0.060 0.000 1.060 77 V HN 0.546 nan 8.190 nan 0.000 0.446 78 P HA 0.263 nan 4.420 nan 0.000 0.271 78 P C -0.264 176.876 177.300 -0.265 0.000 1.216 78 P CA 0.100 62.863 63.100 -0.562 0.000 0.776 78 P CB 0.787 32.347 31.700 -0.234 0.000 0.881 79 I N 3.298 123.720 120.570 -0.246 0.000 2.297 79 I HA 0.175 4.344 4.170 -0.002 0.000 0.291 79 I C -0.236 175.865 176.117 -0.027 0.000 1.033 79 I CA -0.399 60.849 61.300 -0.087 0.000 1.253 79 I CB 0.370 38.327 38.000 -0.071 0.000 1.396 79 I HN 0.212 nan 8.210 nan 0.000 0.476 80 C N 6.023 125.333 119.300 0.016 0.000 2.225 80 C HA 0.498 4.956 4.460 -0.002 0.000 0.328 80 C C -0.513 174.498 174.990 0.035 0.000 1.187 80 C CA -0.698 58.328 59.018 0.014 0.000 1.665 80 C CB -1.204 26.617 27.740 0.135 0.000 2.253 80 C HN 0.839 nan 8.230 nan 0.000 0.497 81 W N 6.376 127.409 121.300 -0.445 0.000 3.645 81 W HA 0.398 5.057 4.660 -0.001 0.000 0.285 81 W C -2.510 173.300 176.519 -1.180 0.000 1.266 81 W CA -1.152 55.825 57.345 -0.612 0.000 1.212 81 W CB 1.655 30.855 29.460 -0.434 0.000 1.306 81 W HN 0.384 nan 8.180 nan 0.000 0.552 82 P HA 0.184 nan 4.420 nan 0.000 0.254 82 P C -1.096 175.668 177.300 -0.894 0.000 1.494 82 P CA 0.491 62.278 63.100 -2.188 0.000 0.961 82 P CB -0.287 29.457 31.700 -3.259 0.000 1.493 83 W N -1.032 119.918 121.300 -0.584 0.000 3.032 83 W HA 0.671 5.330 4.660 -0.002 0.000 0.335 83 W C -1.934 174.589 176.519 0.006 0.000 1.154 83 W CA -1.646 55.558 57.345 -0.234 0.000 1.204 83 W CB 0.458 29.807 29.460 -0.185 0.000 1.416 83 W HN -0.231 nan 8.180 nan 0.000 0.521 84 F N 3.741 123.785 119.950 0.156 0.000 2.420 84 F HA 0.720 5.246 4.527 -0.002 0.000 0.342 84 F C 0.789 176.735 175.800 0.242 0.000 1.113 84 F CA 0.529 58.654 58.000 0.208 0.000 1.059 84 F CB 1.052 40.148 39.000 0.160 0.000 1.128 84 F HN 1.203 nan 8.300 nan 0.000 0.475 85 G N 5.196 113.743 108.800 -0.421 0.000 2.645 85 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.239 85 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.239 85 G C -2.923 171.853 174.900 -0.206 0.000 1.331 85 G CA -0.906 43.839 45.100 -0.592 0.000 0.890 85 G HN 0.622 nan 8.290 nan 0.000 0.572 86 P HA 0.425 nan 4.420 nan 0.000 0.264 86 P C 0.458 177.705 177.300 -0.087 0.000 1.183 86 P CA 0.876 63.921 63.100 -0.092 0.000 0.763 86 P CB 0.545 32.178 31.700 -0.113 0.000 0.807 87 A N 3.894 126.621 122.820 -0.156 0.000 2.425 87 A HA 0.367 4.685 4.320 -0.002 0.000 0.242 87 A C 1.841 179.126 177.584 -0.498 0.000 1.077 87 A CA 0.394 52.026 52.037 -0.675 0.000 0.781 87 A CB -0.522 18.127 19.000 -0.586 0.000 1.020 87 A HN 0.620 nan 8.150 nan 0.000 0.494 88 A N 0.439 122.885 122.820 -0.623 0.000 1.969 88 A HA 0.225 4.544 4.320 -0.002 0.000 0.223 88 A C 1.272 178.726 177.584 -0.217 0.000 1.218 88 A CA 3.751 55.592 52.037 -0.327 0.000 0.667 88 A CB -0.983 nan 19.000 nan 0.000 0.826 88 A HN 2.670 nan 8.150 nan 0.000 0.472 89 Q N -5.310 114.353 119.800 -0.229 0.000 2.944 89 Q HA 0.658 4.997 4.340 -0.002 0.000 0.247 89 Q C -0.407 175.526 176.000 -0.111 0.000 0.985 89 Q CA 0.958 56.678 55.803 -0.138 0.000 0.872 89 Q CB -1.223 nan 28.738 nan 0.000 2.052 89 Q HN 2.686 nan 8.270 nan 0.000 0.515 90 Q N -1.559 118.198 119.800 -0.072 0.000 0.968 90 Q HA 0.443 4.781 4.340 -0.002 0.000 0.238 90 Q C 1.448 177.431 176.000 -0.029 0.000 1.085 90 Q CA 1.439 57.217 55.803 -0.042 0.000 0.834 90 Q CB -1.801 nan 28.738 nan 0.000 3.574 90 Q HN 2.541 nan 8.270 nan 0.000 0.318 91 G N -0.562 108.231 108.800 -0.012 0.000 2.712 91 G HA2 0.461 4.420 3.960 -0.002 0.000 0.212 91 G HA3 0.461 4.420 3.960 -0.002 0.000 0.212 91 G C 0.895 175.797 174.900 0.003 0.000 1.142 91 G CA 1.088 46.186 45.100 -0.003 0.000 0.789 91 G HN 1.384 nan 8.290 nan 0.000 0.535 92 L N 2.171 123.397 121.223 0.004 0.000 2.485 92 L HA 0.267 4.606 4.340 -0.002 0.000 0.275 92 L C -1.062 175.882 176.870 0.124 0.000 1.207 92 L CA -1.250 53.628 54.840 0.062 0.000 0.855 92 L CB 0.419 42.506 42.059 0.046 0.000 1.114 92 L HN 0.232 nan 8.230 nan 0.000 0.485 93 P HA 0.277 nan 4.420 nan 0.000 0.276 93 P C -0.441 177.027 177.300 0.280 0.000 1.261 93 P CA -0.484 62.709 63.100 0.154 0.000 0.800 93 P CB 0.763 32.516 31.700 0.087 0.000 1.066 94 S N -0.452 115.303 115.700 0.091 0.000 2.614 94 S HA 0.131 4.600 4.470 -0.002 0.000 0.265 94 S C 0.363 174.906 174.600 -0.094 0.000 1.303 94 S CA -0.055 58.141 58.200 -0.006 0.000 1.000 94 S CB -0.518 62.494 63.200 -0.313 0.000 0.935 94 S HN 0.581 nan 8.310 nan 0.000 0.551 95 H N 0.155 119.160 119.070 -0.110 0.000 2.820 95 H HA -0.149 4.406 4.556 -0.002 0.000 0.295 95 H C 1.201 176.162 175.328 -0.611 0.000 1.187 95 H CA 1.351 57.232 56.048 -0.277 0.000 1.144 95 H CB -2.150 27.526 29.762 -0.145 0.000 1.354 95 H HN 1.679 nan 8.280 nan 0.000 0.395 96 G N -0.118 107.894 108.800 -1.312 0.000 2.598 96 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.244 96 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.244 96 G C 0.591 174.939 174.900 -0.920 0.000 1.302 96 G CA 0.855 44.762 45.100 -1.987 0.000 0.903 96 G HN 0.689 nan 8.290 nan 0.000 0.575 97 F N -2.326 117.244 119.950 -0.633 0.000 2.817 97 F HA 0.714 5.239 4.527 -0.002 0.000 0.333 97 F C 2.136 177.926 175.800 -0.016 0.000 1.085 97 F CA 0.881 58.749 58.000 -0.220 0.000 1.170 97 F CB -0.336 38.617 39.000 -0.079 0.000 1.066 97 F HN 0.876 nan 8.300 nan 0.000 0.564 98 A N 2.680 125.343 122.820 -0.263 0.000 1.940 98 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 98 A C 2.377 180.190 177.584 0.380 0.000 1.176 98 A CA 1.917 54.041 52.037 0.144 0.000 0.631 98 A CB -0.826 18.252 19.000 0.129 0.000 0.814 98 A HN 0.599 nan 8.150 nan 0.000 0.446 99 R N -0.629 119.969 120.500 0.163 0.000 2.316 99 R HA 0.026 4.365 4.340 -0.002 0.000 0.202 99 R C 0.544 176.937 176.300 0.155 0.000 1.029 99 R CA 1.557 57.738 56.100 0.134 0.000 1.018 99 R CB -0.510 29.812 30.300 0.035 0.000 0.888 99 R HN 0.528 nan 8.270 nan 0.000 0.471 100 N N -0.072 118.741 118.700 0.188 0.000 2.220 100 N HA 0.218 4.957 4.740 -0.002 0.000 0.195 100 N C -0.430 175.205 175.510 0.208 0.000 1.123 100 N CA -0.007 53.137 53.050 0.158 0.000 0.874 100 N CB 0.627 39.192 38.487 0.130 0.000 0.995 100 N HN 0.043 nan 8.380 nan 0.000 0.498 101 L N 1.213 122.622 121.223 0.309 0.000 2.322 101 L HA 0.560 4.899 4.340 -0.002 0.000 0.269 101 L C -2.323 174.783 176.870 0.394 0.000 1.012 101 L CA -2.331 52.694 54.840 0.310 0.000 0.815 101 L CB 1.794 44.047 42.059 0.324 0.000 1.295 101 L HN -0.151 nan 8.230 nan 0.000 0.438 102 P HA 0.093 nan 4.420 nan 0.000 0.281 102 P C -1.565 175.999 177.300 0.441 0.000 1.252 102 P CA -0.301 63.002 63.100 0.338 0.000 0.778 102 P CB 0.565 32.390 31.700 0.208 0.000 0.895 103 W N 2.112 123.495 121.300 0.138 0.000 2.578 103 W HA 0.638 5.296 4.660 -0.003 0.000 0.353 103 W C 0.117 176.759 176.519 0.205 0.000 1.088 103 W CA -0.675 56.777 57.345 0.178 0.000 1.235 103 W CB 0.803 30.388 29.460 0.209 0.000 1.362 103 W HN 0.358 nan 8.180 nan 0.000 0.592 104 A N 1.982 125.053 122.820 0.418 0.000 2.304 104 A HA 0.665 4.984 4.320 -0.002 0.000 0.301 104 A C -1.287 176.435 177.584 0.231 0.000 1.132 104 A CA -0.702 51.487 52.037 0.254 0.000 0.819 104 A CB 0.702 19.786 19.000 0.141 0.000 1.094 104 A HN 0.644 nan 8.150 nan 0.000 0.492 105 L N 1.797 123.054 121.223 0.057 0.000 2.268 105 L HA 0.372 4.711 4.340 -0.002 0.000 0.289 105 L C 1.003 177.803 176.870 -0.117 0.000 1.064 105 L CA 0.313 55.016 54.840 -0.230 0.000 0.824 105 L CB 0.352 42.228 42.059 -0.304 0.000 1.202 105 L HN 0.881 nan 8.230 nan 0.000 0.433 106 K N 3.613 123.944 120.400 -0.115 0.000 2.166 106 K HA 0.408 4.727 4.320 -0.002 0.000 0.201 106 K C 0.105 176.656 176.600 -0.082 0.000 1.052 106 K CA 0.778 57.032 56.287 -0.054 0.000 0.969 106 K CB 0.379 32.869 32.500 -0.016 0.000 0.761 106 K HN 0.728 nan 8.250 nan 0.000 0.459 107 A N 0.498 123.250 122.820 -0.113 0.000 2.606 107 A HA 0.569 4.888 4.320 -0.002 0.000 0.293 107 A C -1.706 175.812 177.584 -0.111 0.000 1.082 107 A CA -0.891 51.056 52.037 -0.150 0.000 0.685 107 A CB 0.950 19.882 19.000 -0.113 0.000 1.284 107 A HN 0.543 nan 8.150 nan 0.000 0.408 108 H N -1.074 117.929 119.070 -0.112 0.000 3.003 108 H HA 0.758 5.313 4.556 -0.002 0.000 0.327 108 H C -0.982 174.315 175.328 -0.053 0.000 1.353 108 H CA -0.478 55.508 56.048 -0.103 0.000 1.142 108 H CB 0.919 30.599 29.762 -0.137 0.000 1.864 108 H HN 0.944 nan 8.280 nan 0.000 0.529 109 N N -0.950 117.807 118.700 0.095 0.000 2.708 109 N HA 0.453 5.192 4.740 -0.002 0.000 0.257 109 N C -1.699 173.877 175.510 0.110 0.000 1.373 109 N CA -1.027 52.067 53.050 0.073 0.000 0.843 109 N CB 2.766 41.258 38.487 0.007 0.000 1.503 109 N HN 0.937 nan 8.380 nan 0.000 0.504 110 E N -0.698 119.566 120.200 0.107 0.000 2.408 110 E HA 0.618 4.967 4.350 -0.002 0.000 0.275 110 E C -1.608 175.061 176.600 0.114 0.000 0.935 110 E CA -0.825 55.646 56.400 0.118 0.000 0.775 110 E CB 2.164 31.963 29.700 0.165 0.000 1.277 110 E HN 0.742 nan 8.360 nan 0.000 0.455 111 D N 0.191 120.675 120.400 0.140 0.000 3.009 111 D HA 0.158 4.796 4.640 -0.002 0.000 0.318 111 D C -0.026 176.412 176.300 0.230 0.000 1.273 111 D CA -0.499 53.585 54.000 0.139 0.000 1.001 111 D CB -0.111 40.742 40.800 0.088 0.000 1.411 111 D HN 0.254 nan 8.370 nan 0.000 0.577 112 D N -0.972 119.529 120.400 0.167 0.000 2.310 112 D HA -0.039 4.600 4.640 -0.002 0.000 0.212 112 D C 0.878 177.334 176.300 0.261 0.000 0.965 112 D CA 0.658 54.772 54.000 0.191 0.000 0.879 112 D CB -0.033 40.829 40.800 0.103 0.000 0.921 112 D HN 0.255 nan 8.370 nan 0.000 0.510 113 N N -0.137 118.666 118.700 0.172 0.000 2.395 113 N HA 0.085 4.824 4.740 -0.002 0.000 0.175 113 N C 1.258 176.758 175.510 -0.016 0.000 1.029 113 N CA 0.823 53.942 53.050 0.114 0.000 0.897 113 N CB 1.197 39.728 38.487 0.073 0.000 0.991 113 N HN 0.229 nan 8.380 nan 0.000 0.441 114 G N -0.884 107.805 108.800 -0.184 0.000 2.404 114 G HA2 0.282 4.241 3.960 -0.002 0.000 0.253 114 G HA3 0.282 4.241 3.960 -0.002 0.000 0.253 114 G C -1.961 172.781 174.900 -0.263 0.000 1.253 114 G CA -0.485 44.305 45.100 -0.518 0.000 0.917 114 G HN -0.076 nan 8.290 nan 0.000 0.480 115 V N 0.622 120.467 119.914 -0.116 0.000 2.876 115 V HA 0.760 4.878 4.120 -0.002 0.000 0.312 115 V C -0.140 175.990 176.094 0.059 0.000 1.085 115 V CA -0.498 61.807 62.300 0.009 0.000 0.945 115 V CB 1.857 33.708 31.823 0.046 0.000 1.017 115 V HN 0.743 nan 8.190 nan 0.000 0.428 116 M N 4.504 124.145 119.600 0.069 0.000 2.383 116 M HA 0.723 5.202 4.480 -0.002 0.000 0.325 116 M C -1.624 174.714 176.300 0.063 0.000 1.092 116 M CA -0.521 54.827 55.300 0.079 0.000 0.961 116 M CB 1.965 34.598 32.600 0.054 0.000 1.672 116 M HN 0.383 nan 8.290 nan 0.000 0.438 117 L N 1.435 122.694 121.223 0.061 0.000 2.409 117 L HA 0.692 5.030 4.340 -0.002 0.000 0.262 117 L C -0.578 176.284 176.870 -0.013 0.000 0.992 117 L CA -0.356 54.434 54.840 -0.083 0.000 0.817 117 L CB 2.580 44.442 42.059 -0.328 0.000 1.350 117 L HN 0.572 nan 8.230 nan 0.000 0.411 118 T N 1.680 116.135 114.554 -0.166 0.000 2.881 118 T HA 0.664 5.013 4.350 -0.002 0.000 0.291 118 T C -0.922 173.698 174.700 -0.134 0.000 0.990 118 T CA -0.299 61.786 62.100 -0.024 0.000 0.976 118 T CB 0.495 69.362 68.868 -0.003 0.000 0.970 118 T HN 0.087 nan 8.240 nan 0.000 0.438 119 F N 1.697 121.753 119.950 0.177 0.000 2.458 119 F HA 0.618 5.145 4.527 -0.001 0.000 0.330 119 F C 0.691 176.755 175.800 0.440 0.000 1.082 119 F CA -0.991 57.173 58.000 0.272 0.000 0.995 119 F CB 1.542 40.677 39.000 0.225 0.000 1.170 119 F HN 0.435 nan 8.300 nan 0.000 0.478 120 E N 2.415 122.970 120.200 0.591 0.000 2.272 120 E HA 0.578 4.927 4.350 -0.002 0.000 0.269 120 E C -2.098 174.552 176.600 0.084 0.000 0.877 120 E CA -0.921 55.659 56.400 0.300 0.000 0.755 120 E CB 2.286 32.061 29.700 0.125 0.000 1.192 120 E HN 0.595 nan 8.360 nan 0.000 0.422 121 L N 3.237 124.242 121.223 -0.363 0.000 2.386 121 L HA 0.468 4.806 4.340 -0.002 0.000 0.271 121 L C -1.299 175.412 176.870 -0.265 0.000 0.993 121 L CA -0.100 54.420 54.840 -0.532 0.000 0.819 121 L CB 1.772 43.028 42.059 -1.339 0.000 1.294 121 L HN 0.624 nan 8.230 nan 0.000 0.414 122 Q N 1.684 121.295 119.800 -0.315 0.000 2.433 122 Q HA 0.589 4.928 4.340 -0.002 0.000 0.279 122 Q C -0.681 174.846 176.000 -0.788 0.000 1.105 122 Q CA -0.970 54.464 55.803 -0.615 0.000 0.815 122 Q CB 2.196 30.741 28.738 -0.323 0.000 1.403 122 Q HN 0.799 nan 8.270 nan 0.000 0.435 123 S N -0.003 115.021 115.700 -1.127 0.000 2.584 123 S HA 0.557 5.026 4.470 -0.002 0.000 0.270 123 S C 0.372 174.830 174.600 -0.237 0.000 1.346 123 S CA 0.146 58.063 58.200 -0.470 0.000 1.018 123 S CB 0.844 63.885 63.200 -0.266 0.000 0.899 123 S HN 1.092 nan 8.310 nan 0.000 0.542 124 S N -1.332 114.293 115.700 -0.126 0.000 4.185 124 S HA 0.368 4.836 4.470 -0.002 0.000 0.227 124 S C 0.763 175.305 174.600 -0.097 0.000 0.942 124 S CA 0.952 59.097 58.200 -0.091 0.000 0.867 124 S CB -2.400 nan 63.200 nan 0.000 0.608 124 S HN 1.524 nan 8.310 nan 0.000 0.716 125 E N 0.435 120.588 120.200 -0.078 0.000 2.200 125 E HA -0.033 4.316 4.350 -0.002 0.000 0.211 125 E C 2.488 179.024 176.600 -0.107 0.000 1.048 125 E CA 3.211 59.566 56.400 -0.075 0.000 0.851 125 E CB -1.378 nan 29.700 nan 0.000 0.747 125 E HN 2.344 nan 8.360 nan 0.000 0.462 126 A N 0.551 123.309 122.820 -0.103 0.000 1.877 126 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 126 A C 2.811 180.169 177.584 -0.377 0.000 1.186 126 A CA 3.171 55.131 52.037 -0.129 0.000 0.620 126 A CB -0.951 18.028 19.000 -0.036 0.000 0.822 126 A HN 0.883 nan 8.150 nan 0.000 0.443 127 T N -2.997 111.310 114.554 -0.411 0.000 2.995 127 T HA -0.024 4.325 4.350 -0.002 0.000 0.269 127 T C 1.864 176.161 174.700 -0.670 0.000 1.091 127 T CA 1.009 62.611 62.100 -0.830 0.000 1.128 127 T CB -0.272 68.413 68.868 -0.304 0.000 0.891 127 T HN 0.448 nan 8.240 nan 0.000 0.492 128 R N 1.482 121.799 120.500 -0.304 0.000 2.148 128 R HA 0.122 4.461 4.340 -0.002 0.000 0.223 128 R C 1.361 177.551 176.300 -0.184 0.000 1.088 128 R CA 0.993 57.000 56.100 -0.155 0.000 0.985 128 R CB -0.385 29.858 30.300 -0.094 0.000 0.880 128 R HN 0.557 nan 8.270 nan 0.000 0.451 129 K N 1.060 121.313 120.400 -0.246 0.000 2.412 129 K HA -0.045 4.274 4.320 -0.002 0.000 0.281 129 K C 0.180 176.607 176.600 -0.288 0.000 1.027 129 K CA 0.492 56.680 56.287 -0.166 0.000 0.989 129 K CB -0.794 31.655 32.500 -0.085 0.000 0.935 129 K HN 0.534 nan 8.250 nan 0.000 0.475 130 Y N -2.788 117.562 120.300 0.082 0.000 4.936 130 Y HA -0.203 4.346 4.550 -0.002 0.000 0.260 130 Y C -0.567 175.538 175.900 0.341 0.000 0.928 130 Y CA 0.845 59.034 58.100 0.149 0.000 1.869 130 Y CB -2.407 36.125 38.460 0.119 0.000 1.344 130 Y HN 1.083 nan 8.280 nan 0.000 0.521 131 W N 2.487 123.844 121.300 0.096 0.000 3.330 131 W HA 0.576 5.234 4.660 -0.003 0.000 0.306 131 W C -3.070 173.538 176.519 0.148 0.000 1.100 131 W CA -2.083 55.410 57.345 0.246 0.000 1.250 131 W CB 1.158 30.918 29.460 0.500 0.000 1.026 131 W HN -0.113 nan 8.180 nan 0.000 0.356 132 P HA 0.182 nan 4.420 nan 0.000 0.220 132 P C -0.773 176.102 177.300 -0.709 0.000 1.806 132 P CA 0.751 63.642 63.100 -0.349 0.000 0.976 132 P CB -0.073 31.431 31.700 -0.326 0.000 1.952 133 H N -0.060 118.809 119.070 -0.336 0.000 2.894 133 H HA 0.255 4.810 4.556 -0.002 0.000 0.367 133 H C -0.488 174.887 175.328 0.078 0.000 1.144 133 H CA -0.640 55.238 56.048 -0.284 0.000 1.180 133 H CB 1.970 31.220 29.762 -0.854 0.000 1.758 133 H HN 0.089 nan 8.280 nan 0.000 0.541 134 D N 2.586 123.142 120.400 0.259 0.000 2.345 134 D HA 0.268 4.906 4.640 -0.002 0.000 0.247 134 D C 0.074 176.721 176.300 0.578 0.000 1.108 134 D CA 0.438 54.606 54.000 0.280 0.000 0.894 134 D CB 0.719 41.615 40.800 0.160 0.000 1.203 134 D HN 0.345 nan 8.370 nan 0.000 0.430 135 F N -2.105 118.081 119.950 0.394 0.000 2.678 135 F HA 0.525 5.052 4.527 -0.001 0.000 0.308 135 F C -1.184 174.792 175.800 0.294 0.000 1.118 135 F CA -0.930 57.389 58.000 0.532 0.000 0.959 135 F CB 1.273 40.692 39.000 0.697 0.000 1.305 135 F HN -0.016 nan 8.300 nan 0.000 0.443 136 T N 3.816 118.625 114.554 0.424 0.000 2.809 136 T HA 0.603 4.952 4.350 -0.002 0.000 0.284 136 T C -1.589 173.318 174.700 0.345 0.000 0.992 136 T CA -0.385 61.841 62.100 0.210 0.000 0.957 136 T CB 1.352 70.255 68.868 0.058 0.000 0.942 136 T HN 0.742 nan 8.240 nan 0.000 0.439 137 L N 5.080 126.398 121.223 0.158 0.000 2.313 137 L HA 0.698 5.037 4.340 -0.002 0.000 0.283 137 L C -1.478 175.383 176.870 -0.015 0.000 1.013 137 L CA -0.594 54.179 54.840 -0.113 0.000 0.816 137 L CB 0.855 42.508 42.059 -0.678 0.000 1.236 137 L HN 0.589 nan 8.230 nan 0.000 0.419 138 L N 5.013 126.320 121.223 0.141 0.000 2.346 138 L HA 0.882 5.221 4.340 -0.002 0.000 0.276 138 L C -0.339 176.707 176.870 0.294 0.000 1.006 138 L CA -0.745 54.251 54.840 0.259 0.000 0.817 138 L CB 1.905 44.078 42.059 0.191 0.000 1.272 138 L HN 0.756 nan 8.230 nan 0.000 0.421 139 A N 3.495 126.558 122.820 0.405 0.000 2.311 139 A HA 0.737 5.056 4.320 -0.002 0.000 0.306 139 A C -0.661 176.979 177.584 0.094 0.000 1.189 139 A CA -0.611 51.504 52.037 0.130 0.000 0.791 139 A CB 0.757 19.793 19.000 0.060 0.000 1.172 139 A HN 0.767 nan 8.150 nan 0.000 0.481 140 R N 1.358 121.772 120.500 -0.143 0.000 2.393 140 R HA 0.664 5.003 4.340 -0.002 0.000 0.310 140 R C -1.648 174.482 176.300 -0.284 0.000 0.968 140 R CA -0.211 55.858 56.100 -0.052 0.000 0.867 140 R CB 1.514 31.803 30.300 -0.019 0.000 1.124 140 R HN 0.604 nan 8.270 nan 0.000 0.450 141 F N 1.176 121.181 119.950 0.092 0.000 2.551 141 F HA 0.430 4.956 4.527 -0.002 0.000 0.316 141 F C -0.177 175.657 175.800 0.057 0.000 1.089 141 F CA -1.048 57.014 58.000 0.102 0.000 0.915 141 F CB 1.927 41.081 39.000 0.257 0.000 1.186 141 F HN 0.075 nan 8.300 nan 0.000 0.456 142 K N 2.402 122.908 120.400 0.178 0.000 2.559 142 K HA 0.576 4.895 4.320 -0.002 0.000 0.249 142 K C -1.359 175.272 176.600 0.052 0.000 0.958 142 K CA -0.535 55.810 56.287 0.096 0.000 0.901 142 K CB 1.658 34.179 32.500 0.035 0.000 1.124 142 K HN 0.424 nan 8.250 nan 0.000 0.437 143 V N 0.023 119.988 119.914 0.085 0.000 2.459 143 V HA 1.024 5.143 4.120 -0.002 0.000 0.295 143 V C 0.244 176.414 176.094 0.127 0.000 1.029 143 V CA -0.128 62.209 62.300 0.061 0.000 0.874 143 V CB 1.202 33.121 31.823 0.160 0.000 0.985 143 V HN 0.722 nan 8.190 nan 0.000 0.438 144 G N 3.669 112.623 108.800 0.257 0.000 2.818 144 G HA2 0.285 4.244 3.960 -0.002 0.000 0.109 144 G HA3 0.285 4.244 3.960 -0.002 0.000 0.109 144 G C 0.416 175.558 174.900 0.403 0.000 1.206 144 G CA 0.316 45.552 45.100 0.227 0.000 1.243 144 G HN 1.157 nan 8.290 nan 0.000 0.609 145 K N -0.323 120.241 120.400 0.273 0.000 2.217 145 K HA 0.219 4.538 4.320 -0.002 0.000 0.202 145 K C 1.277 178.150 176.600 0.454 0.000 1.051 145 K CA 1.808 58.262 56.287 0.279 0.000 0.952 145 K CB -0.873 31.721 32.500 0.156 0.000 0.736 145 K HN 1.435 nan 8.250 nan 0.000 0.453 146 T N -3.108 111.660 114.554 0.356 0.000 2.927 146 T HA 0.564 4.913 4.350 -0.002 0.000 0.286 146 T C -0.519 174.076 174.700 -0.175 0.000 1.040 146 T CA -0.473 61.763 62.100 0.228 0.000 1.010 146 T CB 1.776 70.694 68.868 0.082 0.000 1.177 146 T HN 0.377 nan 8.240 nan 0.000 0.546 147 C N 1.555 120.489 119.300 -0.610 0.000 2.383 147 C HA 0.609 5.068 4.460 -0.002 0.000 0.330 147 C C -0.733 174.047 174.990 -0.349 0.000 1.168 147 C CA -0.331 58.204 59.018 -0.805 0.000 1.374 147 C CB -0.454 26.251 27.740 -1.725 0.000 2.014 147 C HN 0.958 nan 8.230 nan 0.000 0.439 148 E N 5.249 125.344 120.200 -0.176 0.000 2.158 148 E HA 0.580 4.929 4.350 -0.002 0.000 0.271 148 E C -0.951 175.584 176.600 -0.108 0.000 0.911 148 E CA -0.336 56.002 56.400 -0.103 0.000 0.767 148 E CB 1.860 31.524 29.700 -0.060 0.000 1.120 148 E HN 0.658 nan 8.360 nan 0.000 0.405 149 I N 2.420 122.902 120.570 -0.147 0.000 2.436 149 I HA 0.276 4.444 4.170 -0.002 0.000 0.289 149 I C -0.391 175.583 176.117 -0.237 0.000 1.010 149 I CA -0.498 60.612 61.300 -0.318 0.000 1.098 149 I CB 1.643 39.501 38.000 -0.238 0.000 1.266 149 I HN 0.367 nan 8.210 nan 0.000 0.434 150 E N 6.044 126.061 120.200 -0.305 0.000 2.241 150 E HA 0.456 4.805 4.350 -0.002 0.000 0.263 150 E C -1.479 175.033 176.600 -0.147 0.000 0.882 150 E CA -0.856 55.464 56.400 -0.134 0.000 0.769 150 E CB 3.231 32.889 29.700 -0.070 0.000 1.185 150 E HN 0.279 nan 8.360 nan 0.000 0.415 151 L N 2.435 123.615 121.223 -0.071 0.000 2.317 151 L HA 0.430 4.769 4.340 -0.002 0.000 0.281 151 L C -0.818 176.036 176.870 -0.027 0.000 1.024 151 L CA -0.102 54.710 54.840 -0.047 0.000 0.810 151 L CB 1.356 43.396 42.059 -0.031 0.000 1.240 151 L HN 0.585 nan 8.230 nan 0.000 0.427 152 E N 3.777 123.964 120.200 -0.021 0.000 2.281 152 E HA 0.668 5.017 4.350 -0.002 0.000 0.266 152 E C -1.736 174.843 176.600 -0.036 0.000 0.893 152 E CA -0.712 55.661 56.400 -0.044 0.000 0.798 152 E CB 1.504 31.212 29.700 0.012 0.000 1.245 152 E HN 0.783 nan 8.360 nan 0.000 0.410 153 A N 4.979 127.775 122.820 -0.041 0.000 2.288 153 A HA 0.463 4.781 4.320 -0.002 0.000 0.320 153 A C -1.002 176.629 177.584 0.079 0.000 1.217 153 A CA -0.571 51.562 52.037 0.160 0.000 0.840 153 A CB 0.584 19.916 19.000 0.553 0.000 1.179 153 A HN 0.680 nan 8.150 nan 0.000 0.504 154 H N 1.510 120.771 119.070 0.319 0.000 2.504 154 H HA 0.617 5.173 4.556 -0.001 0.000 0.322 154 H C 0.617 176.085 175.328 0.232 0.000 1.055 154 H CA 0.756 56.911 56.048 0.177 0.000 1.231 154 H CB 1.659 31.498 29.762 0.129 0.000 1.417 154 H HN 1.157 nan 8.280 nan 0.000 0.472 155 G N 2.438 111.203 108.800 -0.059 0.000 2.398 155 G HA2 0.030 3.989 3.960 -0.002 0.000 0.251 155 G HA3 0.030 3.989 3.960 -0.002 0.000 0.251 155 G C -1.481 173.122 174.900 -0.496 0.000 1.277 155 G CA -0.787 44.245 45.100 -0.113 0.000 0.927 155 G HN 0.428 nan 8.290 nan 0.000 0.477 156 E N -0.064 119.897 120.200 -0.398 0.000 2.402 156 E HA 0.661 5.010 4.350 -0.002 0.000 0.244 156 E C -1.068 175.458 176.600 -0.122 0.000 0.945 156 E CA -0.668 55.568 56.400 -0.274 0.000 0.774 156 E CB 0.564 30.232 29.700 -0.054 0.000 1.296 156 E HN 0.995 nan 8.360 nan 0.000 0.414 157 F N 1.244 121.207 119.950 0.022 0.000 2.829 157 F HA 0.750 5.275 4.527 -0.002 0.000 0.319 157 F C -1.435 174.344 175.800 -0.035 0.000 1.153 157 F CA -1.476 56.466 58.000 -0.097 0.000 0.912 157 F CB 0.251 39.054 39.000 -0.327 0.000 1.292 157 F HN 0.225 nan 8.300 nan 0.000 0.447 158 A N 0.807 123.782 122.820 0.259 0.000 2.312 158 A HA 0.949 5.268 4.320 -0.002 0.000 0.328 158 A C -0.292 177.408 177.584 0.193 0.000 1.158 158 A CA -0.012 52.134 52.037 0.183 0.000 0.821 158 A CB 0.949 20.011 19.000 0.104 0.000 1.170 158 A HN 1.542 nan 8.150 nan 0.000 0.490 159 T N -1.601 113.002 114.554 0.081 0.000 2.864 159 T HA 0.785 5.134 4.350 -0.002 0.000 0.299 159 T C -0.279 174.398 174.700 -0.037 0.000 1.166 159 T CA -0.103 61.947 62.100 -0.084 0.000 1.007 159 T CB 1.308 69.984 68.868 -0.322 0.000 1.219 159 T HN 1.228 nan 8.240 nan 0.000 0.506 160 T N -1.073 113.467 114.554 -0.023 0.000 2.932 160 T HA 0.884 5.233 4.350 -0.002 0.000 0.289 160 T C -0.196 174.528 174.700 0.040 0.000 1.039 160 T CA -0.514 61.642 62.100 0.092 0.000 1.024 160 T CB 1.438 70.437 68.868 0.218 0.000 1.090 160 T HN 1.561 nan 8.240 nan 0.000 0.496 161 S N -0.447 115.327 115.700 0.123 0.000 2.611 161 S HA 0.878 5.347 4.470 -0.002 0.000 0.268 161 S C -1.331 173.273 174.600 0.007 0.000 1.156 161 S CA -0.726 57.544 58.200 0.117 0.000 0.817 161 S CB 1.182 64.512 63.200 0.216 0.000 1.122 161 S HN 1.897 nan 8.310 nan 0.000 0.466 162 A N 0.492 123.327 122.820 0.024 0.000 2.604 162 A HA 0.704 5.023 4.320 -0.002 0.000 0.295 162 A C -1.705 175.886 177.584 0.011 0.000 1.067 162 A CA -0.828 51.149 52.037 -0.100 0.000 0.683 162 A CB 1.060 19.871 19.000 -0.316 0.000 1.281 162 A HN 0.931 nan 8.150 nan 0.000 0.407 163 L N 3.195 124.421 121.223 0.005 0.000 2.287 163 L HA 0.312 4.651 4.340 -0.002 0.000 0.280 163 L C 0.275 177.178 176.870 0.055 0.000 1.055 163 L CA -0.490 54.365 54.840 0.025 0.000 0.863 163 L CB 0.625 42.700 42.059 0.028 0.000 1.245 163 L HN 0.862 nan 8.230 nan 0.000 0.432 164 H N 2.895 121.941 119.070 -0.040 0.000 2.768 164 H HA 0.202 4.757 4.556 -0.002 0.000 0.228 164 H C -0.187 175.138 175.328 -0.005 0.000 1.812 164 H CA -0.255 55.782 56.048 -0.018 0.000 1.273 164 H CB 0.161 29.897 29.762 -0.043 0.000 1.631 164 H HN 0.458 nan 8.280 nan 0.000 0.526 165 S N 2.071 117.816 115.700 0.075 0.000 2.537 165 S HA 0.013 4.482 4.470 -0.002 0.000 0.286 165 S C -0.424 174.078 174.600 -0.163 0.000 1.299 165 S CA -0.038 58.096 58.200 -0.109 0.000 1.067 165 S CB 0.030 63.013 63.200 -0.361 0.000 0.864 165 S HN 0.344 nan 8.310 nan 0.000 0.494 166 Y N 2.651 122.822 120.300 -0.216 0.000 2.434 166 Y HA 0.394 4.943 4.550 -0.002 0.000 0.341 166 Y C -0.189 175.614 175.900 -0.163 0.000 0.965 166 Y CA -0.828 57.242 58.100 -0.050 0.000 1.205 166 Y CB 0.149 38.630 38.460 0.035 0.000 1.121 166 Y HN 0.502 nan 8.280 nan 0.000 0.507 167 F N 1.908 122.050 119.950 0.320 0.000 2.404 167 F HA 0.244 4.770 4.527 -0.002 0.000 0.339 167 F C 0.617 176.581 175.800 0.274 0.000 1.105 167 F CA -0.935 57.219 58.000 0.257 0.000 1.087 167 F CB 0.803 39.886 39.000 0.140 0.000 1.143 167 F HN 0.414 nan 8.300 nan 0.000 0.491 168 N N 2.623 121.601 118.700 0.463 0.000 2.475 168 N HA 0.367 5.105 4.740 -0.002 0.000 0.267 168 N C -1.163 174.490 175.510 0.239 0.000 1.169 168 N CA -0.144 53.140 53.050 0.390 0.000 0.947 168 N CB 0.687 39.364 38.487 0.316 0.000 1.061 168 N HN 0.453 nan 8.380 nan 0.000 0.466 169 V N 0.826 120.838 119.914 0.164 0.000 2.962 169 V HA 0.739 4.858 4.120 -0.002 0.000 0.313 169 V C 1.266 177.385 176.094 0.041 0.000 1.099 169 V CA -0.472 61.866 62.300 0.062 0.000 0.971 169 V CB 1.262 33.078 31.823 -0.012 0.000 1.028 169 V HN 0.549 nan 8.190 nan 0.000 0.430 170 G N 0.622 109.432 108.800 0.017 0.000 2.421 170 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.216 170 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.216 170 G C 0.229 175.114 174.900 -0.024 0.000 1.171 170 G CA 1.519 46.622 45.100 0.005 0.000 0.775 170 G HN 0.966 nan 8.290 nan 0.000 0.543 171 D N -1.726 118.647 120.400 -0.045 0.000 2.738 171 D HA 0.117 4.755 4.640 -0.002 0.000 0.218 171 D C 0.694 176.943 176.300 -0.085 0.000 1.345 171 D CA -0.766 53.189 54.000 -0.074 0.000 0.943 171 D CB 1.270 42.042 40.800 -0.047 0.000 1.514 171 D HN -0.097 nan 8.370 nan 0.000 0.585 172 I N 4.049 124.534 120.570 -0.142 0.000 2.248 172 I HA -0.186 3.983 4.170 -0.002 0.000 0.248 172 I C 2.067 178.166 176.117 -0.031 0.000 1.107 172 I CA 2.174 63.392 61.300 -0.137 0.000 1.373 172 I CB -0.183 37.690 38.000 -0.213 0.000 1.055 172 I HN 0.539 nan 8.210 nan 0.000 0.418 173 A N -0.596 122.213 122.820 -0.019 0.000 2.024 173 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 173 A C 1.852 179.446 177.584 0.016 0.000 1.164 173 A CA 1.836 53.880 52.037 0.012 0.000 0.643 173 A CB -0.990 18.013 19.000 0.006 0.000 0.806 173 A HN 0.520 nan 8.150 nan 0.000 0.451 174 N N -0.809 117.894 118.700 0.005 0.000 2.458 174 N HA 0.389 5.128 4.740 -0.002 0.000 0.274 174 N C -0.858 174.668 175.510 0.026 0.000 1.242 174 N CA 0.139 53.196 53.050 0.013 0.000 0.904 174 N CB 1.147 39.636 38.487 0.003 0.000 1.206 174 N HN 0.184 nan 8.380 nan 0.000 0.510 175 V N 1.670 121.612 119.914 0.045 0.000 2.555 175 V HA 0.535 4.654 4.120 -0.002 0.000 0.302 175 V C -0.182 176.004 176.094 0.152 0.000 1.038 175 V CA -0.836 61.503 62.300 0.066 0.000 0.887 175 V CB 1.784 33.600 31.823 -0.012 0.000 0.991 175 V HN 0.431 nan 8.190 nan 0.000 0.434 176 K N 3.130 123.626 120.400 0.160 0.000 2.426 176 K HA 0.860 5.179 4.320 -0.002 0.000 0.251 176 K C -1.884 174.862 176.600 0.244 0.000 0.941 176 K CA -0.846 55.557 56.287 0.194 0.000 0.808 176 K CB 2.521 35.065 32.500 0.072 0.000 1.265 176 K HN 0.267 nan 8.250 nan 0.000 0.432 177 V N 2.047 122.108 119.914 0.245 0.000 2.384 177 V HA 0.310 4.429 4.120 -0.002 0.000 0.287 177 V C -0.101 176.046 176.094 0.088 0.000 1.020 177 V CA -0.534 61.864 62.300 0.164 0.000 0.850 177 V CB 1.219 33.141 31.823 0.165 0.000 0.987 177 V HN 1.013 nan 8.190 nan 0.000 0.436 178 S N 2.756 118.531 115.700 0.124 0.000 2.767 178 S HA 0.832 5.300 4.470 -0.002 0.000 0.300 178 S C 0.918 175.515 174.600 -0.005 0.000 1.123 178 S CA 0.037 58.276 58.200 0.064 0.000 0.992 178 S CB 1.635 64.935 63.200 0.168 0.000 1.138 178 S HN 2.180 nan 8.310 nan 0.000 0.550 179 G N -0.459 108.330 108.800 -0.019 0.000 2.136 179 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.242 179 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.242 179 G C 0.246 175.104 174.900 -0.071 0.000 0.989 179 G CA 0.331 45.412 45.100 -0.030 0.000 0.682 179 G HN 0.750 nan 8.290 nan 0.000 0.522 180 L N 0.167 121.303 121.223 -0.145 0.000 2.592 180 L HA 0.463 4.802 4.340 -0.002 0.000 0.227 180 L C 1.939 178.755 176.870 -0.089 0.000 1.127 180 L CA 0.634 55.306 54.840 -0.279 0.000 0.884 180 L CB -0.271 41.337 42.059 -0.752 0.000 1.065 180 L HN 1.029 nan 8.230 nan 0.000 0.457 181 G N 1.451 110.246 108.800 -0.010 0.000 2.498 181 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.245 181 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.245 181 G C -0.004 174.959 174.900 0.105 0.000 1.204 181 G CA 0.284 45.418 45.100 0.057 0.000 0.933 181 G HN 0.370 nan 8.290 nan 0.000 0.574 182 D N -0.246 120.238 120.400 0.140 0.000 3.234 182 D HA 0.211 4.850 4.640 -0.002 0.000 0.281 182 D C 1.247 177.683 176.300 0.227 0.000 1.405 182 D CA 0.197 54.290 54.000 0.155 0.000 1.115 182 D CB -0.150 40.698 40.800 0.080 0.000 1.198 182 D HN 0.666 nan 8.370 nan 0.000 0.388 183 R N -0.090 120.495 120.500 0.143 0.000 2.490 183 R HA 0.530 4.869 4.340 -0.002 0.000 0.280 183 R C -0.714 175.679 176.300 0.155 0.000 1.077 183 R CA -0.346 55.785 56.100 0.051 0.000 1.065 183 R CB 0.577 30.869 30.300 -0.014 0.000 1.003 183 R HN 0.291 nan 8.270 nan 0.000 0.470 184 F N -0.573 119.357 119.950 -0.033 0.000 2.668 184 F HA 0.580 5.106 4.527 -0.002 0.000 0.309 184 F C -1.226 174.486 175.800 -0.147 0.000 1.117 184 F CA -1.432 56.467 58.000 -0.170 0.000 0.951 184 F CB 1.011 39.779 39.000 -0.387 0.000 1.323 184 F HN 0.189 nan 8.300 nan 0.000 0.451 185 I N 2.087 122.655 120.570 -0.004 0.000 2.354 185 I HA 0.254 4.423 4.170 -0.002 0.000 0.292 185 I C -0.983 175.199 176.117 0.108 0.000 0.989 185 I CA -0.455 60.834 61.300 -0.018 0.000 1.188 185 I CB 1.403 39.394 38.000 -0.016 0.000 1.342 185 I HN 0.561 nan 8.210 nan 0.000 0.457 186 D N 6.500 126.974 120.400 0.124 0.000 2.443 186 D HA 0.167 4.806 4.640 -0.002 0.000 0.221 186 D C 0.629 176.980 176.300 0.084 0.000 1.097 186 D CA -0.214 53.886 54.000 0.168 0.000 0.865 186 D CB 1.070 42.013 40.800 0.239 0.000 1.034 186 D HN 0.402 nan 8.370 nan 0.000 0.511 187 K N 1.846 122.291 120.400 0.076 0.000 2.366 187 K HA 0.010 4.329 4.320 -0.002 0.000 0.198 187 K C 1.753 178.393 176.600 0.066 0.000 1.044 187 K CA 0.310 56.633 56.287 0.060 0.000 0.973 187 K CB 0.556 33.090 32.500 0.057 0.000 0.767 187 K HN 0.251 nan 8.250 nan 0.000 0.475 188 V N 1.805 121.768 119.914 0.083 0.000 2.453 188 V HA -0.152 3.967 4.120 -0.002 0.000 0.247 188 V C 0.679 176.803 176.094 0.051 0.000 1.048 188 V CA 1.257 63.601 62.300 0.075 0.000 1.049 188 V CB -0.208 31.660 31.823 0.076 0.000 0.672 188 V HN 0.325 nan 8.190 nan 0.000 0.457 189 N N 0.973 119.704 118.700 0.052 0.000 3.114 189 N HA 0.157 4.896 4.740 -0.002 0.000 0.289 189 N C -0.537 174.988 175.510 0.025 0.000 1.519 189 N CA 0.027 53.099 53.050 0.037 0.000 1.026 189 N CB 0.602 39.116 38.487 0.045 0.000 1.306 189 N HN 0.319 nan 8.380 nan 0.000 0.495 190 D N 0.615 121.026 120.400 0.020 0.000 3.012 190 D HA -0.238 4.401 4.640 -0.002 0.000 0.222 190 D C 0.415 176.717 176.300 0.003 0.000 1.167 190 D CA 1.056 55.061 54.000 0.009 0.000 0.854 190 D CB -1.200 39.602 40.800 0.002 0.000 1.107 190 D HN 0.607 nan 8.370 nan 0.000 0.421 191 A N -0.939 121.887 122.820 0.010 0.000 2.822 191 A HA -0.344 3.974 4.320 -0.002 0.000 0.287 191 A C 0.626 178.197 177.584 -0.022 0.000 1.479 191 A CA 1.858 53.895 52.037 0.001 0.000 0.779 191 A CB -1.603 17.396 19.000 -0.002 0.000 1.022 191 A HN 0.454 nan 8.150 nan 0.000 0.532 192 K N 0.055 120.441 120.400 -0.024 0.000 2.355 192 K HA 0.253 4.572 4.320 -0.002 0.000 0.270 192 K C 0.429 176.951 176.600 -0.129 0.000 1.003 192 K CA 0.131 56.382 56.287 -0.060 0.000 0.957 192 K CB 0.467 32.940 32.500 -0.046 0.000 0.939 192 K HN 0.580 nan 8.250 nan 0.000 0.482 193 E N 0.975 121.072 120.200 -0.171 0.000 2.194 193 E HA 0.194 4.543 4.350 -0.002 0.000 0.284 193 E C -0.362 175.972 176.600 -0.444 0.000 1.035 193 E CA -0.456 55.770 56.400 -0.290 0.000 0.836 193 E CB 0.848 30.428 29.700 -0.200 0.000 1.070 193 E HN 0.672 nan 8.360 nan 0.000 0.401 194 G N 1.921 110.148 108.800 -0.955 0.000 2.597 194 G HA2 0.582 4.540 3.960 -0.002 0.000 0.317 194 G HA3 0.582 4.540 3.960 -0.002 0.000 0.317 194 G C -1.145 173.187 174.900 -0.946 0.000 1.230 194 G CA -0.537 43.900 45.100 -1.104 0.000 0.996 194 G HN 0.425 nan 8.290 nan 0.000 0.490 195 V N 0.612 120.322 119.914 -0.339 0.000 2.567 195 V HA 0.318 4.437 4.120 -0.002 0.000 0.298 195 V C -0.199 176.019 176.094 0.206 0.000 1.047 195 V CA -0.506 61.784 62.300 -0.017 0.000 0.880 195 V CB 1.325 33.126 31.823 -0.038 0.000 1.009 195 V HN 0.615 nan 8.190 nan 0.000 0.429 196 L N 3.510 124.931 121.223 0.330 0.000 2.395 196 L HA 0.464 4.803 4.340 -0.002 0.000 0.269 196 L C 1.395 178.336 176.870 0.120 0.000 1.133 196 L CA -0.074 54.901 54.840 0.225 0.000 0.812 196 L CB 1.464 43.641 42.059 0.197 0.000 1.125 196 L HN 0.855 nan 8.230 nan 0.000 0.452 197 T N -4.250 110.349 114.554 0.075 0.000 3.054 197 T HA 0.094 4.443 4.350 -0.002 0.000 0.255 197 T C 0.353 175.070 174.700 0.028 0.000 1.035 197 T CA 0.149 62.275 62.100 0.045 0.000 0.941 197 T CB -0.071 68.816 68.868 0.031 0.000 1.026 197 T HN 0.754 nan 8.240 nan 0.000 0.533 198 D N -0.459 119.955 120.400 0.024 0.000 2.497 198 D HA 0.211 4.849 4.640 -0.002 0.000 0.256 198 D C 1.473 177.772 176.300 -0.003 0.000 1.273 198 D CA 0.202 54.205 54.000 0.005 0.000 0.812 198 D CB -0.565 40.230 40.800 -0.009 0.000 1.190 198 D HN 0.373 nan 8.370 nan 0.000 0.524 199 G N 0.938 109.742 108.800 0.006 0.000 2.168 199 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.257 199 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.257 199 G C 0.018 174.878 174.900 -0.066 0.000 0.997 199 G CA 0.595 45.682 45.100 -0.023 0.000 0.708 199 G HN 0.480 nan 8.290 nan 0.000 0.520 200 I N 0.133 120.670 120.570 -0.055 0.000 2.378 200 I HA 0.478 4.647 4.170 -0.002 0.000 0.291 200 I C 0.083 176.137 176.117 -0.105 0.000 0.992 200 I CA -0.870 60.389 61.300 -0.069 0.000 1.154 200 I CB 1.851 39.817 38.000 -0.057 0.000 1.315 200 I HN 0.079 nan 8.210 nan 0.000 0.448 201 Q N 5.245 124.966 119.800 -0.132 0.000 2.316 201 Q HA 0.495 4.834 4.340 -0.002 0.000 0.264 201 Q C -0.510 175.336 176.000 -0.258 0.000 0.987 201 Q CA -0.565 55.082 55.803 -0.260 0.000 0.852 201 Q CB 1.660 30.196 28.738 -0.336 0.000 1.287 201 Q HN 0.760 nan 8.270 nan 0.000 0.448 202 T N -0.128 114.222 114.554 -0.340 0.000 2.948 202 T HA 0.667 5.016 4.350 -0.002 0.000 0.285 202 T C -0.356 174.025 174.700 -0.533 0.000 1.019 202 T CA -0.512 61.456 62.100 -0.221 0.000 1.013 202 T CB 0.626 69.442 68.868 -0.087 0.000 1.117 202 T HN 0.432 nan 8.240 nan 0.000 0.533 203 F N 1.249 121.165 119.950 -0.057 0.000 2.564 203 F HA 0.351 4.877 4.527 -0.002 0.000 0.329 203 F C -1.693 174.066 175.800 -0.068 0.000 1.458 203 F CA -2.047 55.909 58.000 -0.075 0.000 1.117 203 F CB 1.402 40.340 39.000 -0.104 0.000 1.383 203 F HN 0.438 nan 8.300 nan 0.000 0.571 204 P HA 0.018 nan 4.420 nan 0.000 0.225 204 P C -0.229 177.077 177.300 0.009 0.000 1.156 204 P CA 0.989 64.098 63.100 0.016 0.000 0.787 204 P CB 0.580 32.272 31.700 -0.014 0.000 0.802 205 D N -2.125 118.269 120.400 -0.010 0.000 2.664 205 D HA 0.195 4.834 4.640 -0.002 0.000 0.292 205 D C -0.576 175.697 176.300 -0.045 0.000 1.214 205 D CA -0.885 53.090 54.000 -0.040 0.000 0.932 205 D CB 1.113 41.886 40.800 -0.044 0.000 1.420 205 D HN -0.068 nan 8.370 nan 0.000 0.471 206 R N 0.144 120.597 120.500 -0.078 0.000 2.481 206 R HA 0.144 4.483 4.340 -0.002 0.000 0.291 206 R C -0.898 175.402 176.300 0.001 0.000 0.934 206 R CA 0.860 56.924 56.100 -0.059 0.000 1.116 206 R CB -0.359 29.926 30.300 -0.026 0.000 0.895 206 R HN 0.464 nan 8.270 nan 0.000 0.410 207 T N 4.023 118.602 114.554 0.041 0.000 2.921 207 T HA 0.217 4.566 4.350 -0.002 0.000 0.297 207 T C -1.454 173.397 174.700 0.251 0.000 1.013 207 T CA -0.672 61.478 62.100 0.083 0.000 0.990 207 T CB 1.573 70.449 68.868 0.013 0.000 1.023 207 T HN 0.532 nan 8.240 nan 0.000 0.447 208 D N 2.324 122.866 120.400 0.237 0.000 2.319 208 D HA 0.296 4.935 4.640 -0.002 0.000 0.237 208 D C -0.750 175.639 176.300 0.147 0.000 1.353 208 D CA -0.440 53.765 54.000 0.342 0.000 0.992 208 D CB 0.730 41.756 40.800 0.377 0.000 1.368 208 D HN 0.379 nan 8.370 nan 0.000 0.564 209 R N 1.703 122.254 120.500 0.085 0.000 2.621 209 R HA 0.594 4.933 4.340 -0.002 0.000 0.284 209 R C -0.923 175.214 176.300 -0.271 0.000 0.998 209 R CA -0.976 55.020 56.100 -0.173 0.000 0.895 209 R CB 2.543 32.536 30.300 -0.511 0.000 1.195 209 R HN 0.020 nan 8.270 nan 0.000 0.450 210 V N 4.070 123.848 119.914 -0.228 0.000 2.333 210 V HA 0.281 4.400 4.120 -0.002 0.000 0.274 210 V C -0.775 175.183 176.094 -0.227 0.000 1.028 210 V CA -0.718 61.501 62.300 -0.135 0.000 0.851 210 V CB 0.350 32.174 31.823 0.002 0.000 1.000 210 V HN 0.582 nan 8.190 nan 0.000 0.456 211 Y N 4.709 125.061 120.300 0.086 0.000 2.336 211 Y HA 0.369 4.918 4.550 -0.002 0.000 0.335 211 Y C 1.059 176.980 175.900 0.034 0.000 1.046 211 Y CA -0.481 57.672 58.100 0.089 0.000 1.198 211 Y CB 1.080 39.571 38.460 0.051 0.000 1.182 211 Y HN 0.495 nan 8.280 nan 0.000 0.502 212 L N 2.017 123.333 121.223 0.154 0.000 2.463 212 L HA 0.145 4.484 4.340 -0.002 0.000 0.219 212 L C 0.248 177.139 176.870 0.035 0.000 1.088 212 L CA 0.415 55.285 54.840 0.051 0.000 0.849 212 L CB 0.100 42.169 42.059 0.017 0.000 1.012 212 L HN 0.601 nan 8.230 nan 0.000 0.468 213 N N 0.133 118.879 118.700 0.077 0.000 2.642 213 N HA 0.240 4.979 4.740 -0.002 0.000 0.308 213 N C -2.522 173.025 175.510 0.061 0.000 1.914 213 N CA -0.849 52.227 53.050 0.044 0.000 0.893 213 N CB 0.746 39.255 38.487 0.037 0.000 1.322 213 N HN 0.068 nan 8.380 nan 0.000 0.490 214 P HA 0.147 nan 4.420 nan 0.000 0.274 214 P C 0.070 177.404 177.300 0.056 0.000 1.237 214 P CA -0.032 63.100 63.100 0.053 0.000 0.793 214 P CB 1.683 33.404 31.700 0.035 0.000 0.977 215 E N 0.002 120.225 120.200 0.038 0.000 2.371 215 E HA 0.240 4.589 4.350 -0.002 0.000 0.257 215 E C 1.417 178.063 176.600 0.077 0.000 1.134 215 E CA -0.496 55.930 56.400 0.043 0.000 0.919 215 E CB 0.579 30.291 29.700 0.018 0.000 1.025 215 E HN 0.414 nan 8.360 nan 0.000 0.438 216 A N 1.381 124.233 122.820 0.053 0.000 1.986 216 A HA -0.170 4.148 4.320 -0.002 0.000 0.220 216 A C 1.133 178.699 177.584 -0.031 0.000 1.171 216 A CA 1.011 53.052 52.037 0.008 0.000 0.640 216 A CB -0.206 18.751 19.000 -0.071 0.000 0.811 216 A HN 0.543 nan 8.150 nan 0.000 0.451 217 C N 1.232 120.514 119.300 -0.030 0.000 2.293 217 C HA 0.641 5.100 4.460 -0.002 0.000 0.323 217 C C 0.158 175.122 174.990 -0.043 0.000 1.240 217 C CA -0.904 58.063 59.018 -0.084 0.000 1.497 217 C CB -0.489 27.201 27.740 -0.084 0.000 2.171 217 C HN 0.404 nan 8.230 nan 0.000 0.465 218 S N 4.093 119.771 115.700 -0.037 0.000 2.545 218 S HA 0.513 4.981 4.470 -0.002 0.000 0.275 218 S C -0.314 174.207 174.600 -0.131 0.000 1.299 218 S CA -0.505 57.672 58.200 -0.038 0.000 1.048 218 S CB 1.238 64.470 63.200 0.052 0.000 0.938 218 S HN 0.674 nan 8.310 nan 0.000 0.496 219 V N 4.348 124.183 119.914 -0.132 0.000 2.409 219 V HA 0.362 4.481 4.120 -0.002 0.000 0.291 219 V C -0.170 175.727 176.094 -0.328 0.000 1.020 219 V CA -0.617 61.524 62.300 -0.265 0.000 0.848 219 V CB 1.033 32.678 31.823 -0.297 0.000 0.990 219 V HN 0.776 nan 8.190 nan 0.000 0.430 220 I N 5.307 125.663 120.570 -0.357 0.000 2.337 220 I HA 0.281 4.450 4.170 -0.002 0.000 0.291 220 I C 0.139 176.055 176.117 -0.335 0.000 1.046 220 I CA -0.116 61.022 61.300 -0.271 0.000 1.324 220 I CB 0.161 38.001 38.000 -0.266 0.000 1.409 220 I HN 0.566 nan 8.210 nan 0.000 0.494 221 H N 5.174 124.214 119.070 -0.051 0.000 2.556 221 H HA 0.246 4.801 4.556 -0.002 0.000 0.310 221 H C -0.939 174.372 175.328 -0.027 0.000 1.057 221 H CA -0.532 55.495 56.048 -0.034 0.000 1.264 221 H CB 1.655 31.403 29.762 -0.023 0.000 1.404 221 H HN 0.473 nan 8.280 nan 0.000 0.462 222 D N 2.826 123.258 120.400 0.053 0.000 2.454 222 D HA 0.248 4.887 4.640 -0.002 0.000 0.247 222 D C 0.335 176.651 176.300 0.027 0.000 1.129 222 D CA -0.587 53.427 54.000 0.024 0.000 0.877 222 D CB 0.991 41.791 40.800 -0.001 0.000 1.082 222 D HN 0.602 nan 8.370 nan 0.000 0.537 223 A N 2.821 125.658 122.820 0.028 0.000 2.302 223 A HA 0.145 4.464 4.320 -0.002 0.000 0.219 223 A C 1.387 178.975 177.584 0.008 0.000 1.243 223 A CA 0.327 52.375 52.037 0.019 0.000 0.856 223 A CB 0.149 19.159 19.000 0.017 0.000 0.893 223 A HN 0.515 nan 8.150 nan 0.000 0.491 224 T N -0.682 113.875 114.554 0.004 0.000 3.071 224 T HA 0.169 4.518 4.350 -0.002 0.000 0.239 224 T C 1.410 176.110 174.700 -0.000 0.000 0.997 224 T CA 0.393 62.493 62.100 -0.000 0.000 1.134 224 T CB -0.138 68.727 68.868 -0.005 0.000 0.928 224 T HN 0.312 nan 8.240 nan 0.000 0.453 225 L N 1.197 122.421 121.223 0.002 0.000 2.591 225 L HA 0.242 4.580 4.340 -0.002 0.000 0.228 225 L C -0.021 176.847 176.870 -0.004 0.000 1.133 225 L CA -0.032 54.807 54.840 -0.001 0.000 0.880 225 L CB -0.693 41.367 42.059 0.003 0.000 1.033 225 L HN 0.262 nan 8.230 nan 0.000 0.450 226 N N 1.690 120.390 118.700 0.001 0.000 2.688 226 N HA -0.223 4.516 4.740 -0.002 0.000 0.258 226 N C -0.155 175.353 175.510 -0.002 0.000 1.016 226 N CA 0.779 53.831 53.050 0.002 0.000 0.747 226 N CB -0.581 37.906 38.487 0.000 0.000 0.895 226 N HN 0.578 nan 8.380 nan 0.000 0.543 227 R N -2.818 117.679 120.500 -0.005 0.000 2.752 227 R HA 0.732 5.071 4.340 -0.002 0.000 0.271 227 R C -0.991 175.285 176.300 -0.039 0.000 1.026 227 R CA -0.836 55.252 56.100 -0.020 0.000 0.901 227 R CB 1.125 31.409 30.300 -0.027 0.000 1.243 227 R HN 0.064 nan 8.270 nan 0.000 0.463 228 T N -0.753 113.759 114.554 -0.070 0.000 2.885 228 T HA 0.659 5.008 4.350 -0.002 0.000 0.285 228 T C -0.050 174.566 174.700 -0.142 0.000 1.019 228 T CA -0.851 61.158 62.100 -0.152 0.000 1.010 228 T CB 1.213 69.954 68.868 -0.212 0.000 1.022 228 T HN 0.482 nan 8.240 nan 0.000 0.466 229 I N 2.056 122.503 120.570 -0.205 0.000 2.389 229 I HA 0.360 4.529 4.170 -0.002 0.000 0.288 229 I C -0.885 175.068 176.117 -0.273 0.000 0.999 229 I CA -0.887 60.289 61.300 -0.206 0.000 1.129 229 I CB 1.680 39.514 38.000 -0.277 0.000 1.288 229 I HN 0.604 nan 8.210 nan 0.000 0.444 230 D N 5.802 126.088 120.400 -0.190 0.000 2.225 230 D HA 0.429 5.068 4.640 -0.002 0.000 0.248 230 D C -0.626 175.539 176.300 -0.225 0.000 1.096 230 D CA -0.020 53.862 54.000 -0.197 0.000 0.863 230 D CB 2.167 42.893 40.800 -0.123 0.000 1.156 230 D HN 0.043 nan 8.370 nan 0.000 0.450 231 V N 2.838 122.581 119.914 -0.285 0.000 2.380 231 V HA 0.283 4.402 4.120 -0.002 0.000 0.286 231 V C -0.181 175.589 176.094 -0.541 0.000 1.015 231 V CA -0.818 61.274 62.300 -0.347 0.000 0.834 231 V CB 1.644 33.266 31.823 -0.335 0.000 1.009 231 V HN 0.260 nan 8.190 nan 0.000 0.428 232 V N 4.996 124.622 119.914 -0.479 0.000 2.394 232 V HA 0.488 4.607 4.120 -0.002 0.000 0.282 232 V C -0.181 175.503 176.094 -0.683 0.000 1.031 232 V CA -0.593 61.397 62.300 -0.516 0.000 0.881 232 V CB 1.316 32.993 31.823 -0.244 0.000 0.982 232 V HN 0.779 nan 8.190 nan 0.000 0.451 233 H N 4.180 122.970 119.070 -0.467 0.000 2.472 233 H HA 0.620 5.175 4.556 -0.002 0.000 0.338 233 H C -0.818 174.071 175.328 -0.730 0.000 1.133 233 H CA -0.433 55.231 56.048 -0.640 0.000 1.216 233 H CB 1.638 30.687 29.762 -1.189 0.000 1.497 233 H HN 0.658 nan 8.280 nan 0.000 0.500 234 H N 1.128 120.162 119.070 -0.060 0.000 2.851 234 H HA 0.147 4.702 4.556 -0.002 0.000 0.372 234 H C 0.262 175.652 175.328 0.103 0.000 1.158 234 H CA -0.442 55.581 56.048 -0.042 0.000 1.159 234 H CB 1.671 31.227 29.762 -0.344 0.000 1.757 234 H HN 0.842 nan 8.280 nan 0.000 0.546 235 H N -1.029 118.306 119.070 0.441 0.000 3.211 235 H HA -0.187 4.368 4.556 -0.002 0.000 0.240 235 H C 0.385 175.933 175.328 0.367 0.000 1.148 235 H CA 1.233 57.467 56.048 0.311 0.000 1.160 235 H CB -1.876 28.023 29.762 0.229 0.000 1.232 235 H HN 0.855 nan 8.280 nan 0.000 0.321 236 H N -1.388 117.807 119.070 0.208 0.000 2.497 236 H HA 0.620 5.175 4.556 -0.002 0.000 0.348 236 H C 1.380 176.620 175.328 -0.147 0.000 1.335 236 H CA -0.624 55.495 56.048 0.117 0.000 1.395 236 H CB 1.302 31.069 29.762 0.009 0.000 1.658 236 H HN 0.075 nan 8.280 nan 0.000 0.613 237 L N -1.057 119.853 121.223 -0.521 0.000 2.730 237 L HA 0.329 4.667 4.340 -0.002 0.000 0.236 237 L C -0.507 176.154 176.870 -0.348 0.000 1.061 237 L CA 0.164 54.606 54.840 -0.664 0.000 0.898 237 L CB 0.274 41.716 42.059 -1.029 0.000 1.270 237 L HN 0.745 nan 8.230 nan 0.000 0.500 238 N N -1.785 116.812 118.700 -0.173 0.000 2.405 238 N HA 0.497 5.236 4.740 -0.002 0.000 0.285 238 N C -1.325 174.165 175.510 -0.035 0.000 1.262 238 N CA -0.573 52.437 53.050 -0.067 0.000 0.773 238 N CB 2.841 41.273 38.487 -0.091 0.000 1.490 238 N HN -0.303 nan 8.380 nan 0.000 0.486 239 V N 1.184 121.087 119.914 -0.018 0.000 2.555 239 V HA 0.479 4.598 4.120 -0.002 0.000 0.302 239 V C -0.595 175.582 176.094 0.138 0.000 1.038 239 V CA -0.710 61.540 62.300 -0.084 0.000 0.887 239 V CB 1.865 33.563 31.823 -0.209 0.000 0.991 239 V HN 0.373 nan 8.190 nan 0.000 0.434 240 V N 3.167 123.136 119.914 0.091 0.000 2.435 240 V HA 0.759 4.878 4.120 -0.002 0.000 0.290 240 V C 0.607 176.872 176.094 0.286 0.000 1.030 240 V CA -0.273 62.138 62.300 0.184 0.000 0.881 240 V CB 1.795 33.684 31.823 0.110 0.000 0.983 240 V HN 0.984 nan 8.190 nan 0.000 0.445 241 G N 3.322 112.398 108.800 0.459 0.000 2.416 241 G HA2 0.574 4.533 3.960 -0.002 0.000 0.324 241 G HA3 0.574 4.533 3.960 -0.002 0.000 0.324 241 G C -1.844 173.390 174.900 0.556 0.000 1.194 241 G CA -0.428 44.984 45.100 0.520 0.000 0.922 241 G HN 0.724 nan 8.290 nan 0.000 0.467 242 W N 3.112 124.547 121.300 0.225 0.000 3.274 242 W HA 0.599 5.258 4.660 -0.002 0.000 0.327 242 W C -1.576 174.987 176.519 0.074 0.000 1.172 242 W CA -1.045 56.407 57.345 0.178 0.000 1.217 242 W CB 1.854 31.376 29.460 0.103 0.000 1.376 242 W HN 0.468 nan 8.180 nan 0.000 0.507 243 N N 6.972 125.332 118.700 -0.567 0.000 2.336 243 N HA 0.326 5.065 4.740 -0.002 0.000 0.290 243 N C -2.224 172.680 175.510 -1.011 0.000 1.058 243 N CA -1.601 50.865 53.050 -0.972 0.000 0.865 243 N CB 3.497 41.640 38.487 -0.572 0.000 1.581 243 N HN 0.207 nan 8.380 nan 0.000 0.480 244 P HA 0.099 nan 4.420 nan 0.000 0.229 244 P C 0.747 177.878 177.300 -0.282 0.000 1.160 244 P CA 0.824 63.642 63.100 -0.470 0.000 0.777 244 P CB 0.167 31.748 31.700 -0.198 0.000 0.814 245 G N 1.487 110.062 108.800 -0.375 0.000 2.915 245 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.337 245 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.337 245 G C -1.714 172.663 174.900 -0.873 0.000 1.477 245 G CA -0.080 44.688 45.100 -0.553 0.000 0.916 245 G HN 0.042 nan 8.290 nan 0.000 0.550 246 P HA -0.140 nan 4.420 nan 0.000 0.214 246 P C 2.170 179.268 177.300 -0.337 0.000 1.163 246 P CA 3.094 65.620 63.100 -0.958 0.000 0.883 246 P CB -0.319 31.023 31.700 -0.597 0.000 0.788 247 A N 0.301 122.989 122.820 -0.220 0.000 1.873 247 A HA -0.181 4.137 4.320 -0.002 0.000 0.218 247 A C 2.535 180.098 177.584 -0.034 0.000 1.193 247 A CA 1.737 53.720 52.037 -0.090 0.000 0.629 247 A CB -1.736 17.227 19.000 -0.061 0.000 0.826 247 A HN 0.124 nan 8.150 nan 0.000 0.447 248 L N -0.654 120.552 121.223 -0.028 0.000 2.083 248 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 248 L C 2.929 179.858 176.870 0.098 0.000 1.083 248 L CA 1.597 56.474 54.840 0.061 0.000 0.752 248 L CB -0.283 41.845 42.059 0.114 0.000 0.899 248 L HN 0.536 nan 8.230 nan 0.000 0.433 249 S N -0.892 114.839 115.700 0.052 0.000 2.383 249 S HA -0.134 4.335 4.470 -0.002 0.000 0.227 249 S C 1.895 176.586 174.600 0.152 0.000 1.026 249 S CA 1.098 59.390 58.200 0.153 0.000 0.981 249 S CB -0.013 63.318 63.200 0.219 0.000 0.818 249 S HN 0.224 nan 8.310 nan 0.000 0.472 250 V N 2.096 122.064 119.914 0.091 0.000 2.261 250 V HA -0.122 3.996 4.120 -0.002 0.000 0.246 250 V C 2.773 178.919 176.094 0.087 0.000 1.047 250 V CA 2.057 64.409 62.300 0.088 0.000 1.015 250 V CB -1.118 30.738 31.823 0.055 0.000 0.642 250 V HN 0.765 nan 8.190 nan 0.000 0.446 251 S N -0.786 114.960 115.700 0.078 0.000 2.447 251 S HA -0.031 4.438 4.470 -0.002 0.000 0.233 251 S C 1.029 175.687 174.600 0.097 0.000 1.006 251 S CA 0.671 58.917 58.200 0.077 0.000 0.957 251 S CB -0.562 62.677 63.200 0.066 0.000 0.773 251 S HN 0.491 nan 8.310 nan 0.000 0.507 252 M N 2.218 121.896 119.600 0.130 0.000 2.220 252 M HA 0.276 4.755 4.480 -0.002 0.000 0.343 252 M C 1.548 177.927 176.300 0.131 0.000 1.470 252 M CA -0.032 55.358 55.300 0.150 0.000 1.161 252 M CB 0.997 33.728 32.600 0.218 0.000 1.737 252 M HN 0.386 nan 8.290 nan 0.000 0.464 253 G N 1.782 110.642 108.800 0.100 0.000 2.471 253 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.219 253 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.219 253 G C 0.700 175.648 174.900 0.081 0.000 1.125 253 G CA 0.673 45.822 45.100 0.081 0.000 0.775 253 G HN 0.836 nan 8.290 nan 0.000 0.548 254 D N -1.258 119.195 120.400 0.088 0.000 2.358 254 D HA 0.219 4.858 4.640 -0.002 0.000 0.224 254 D C 0.608 176.972 176.300 0.107 0.000 1.123 254 D CA -0.293 53.746 54.000 0.065 0.000 0.833 254 D CB 0.039 40.853 40.800 0.024 0.000 0.946 254 D HN 0.308 nan 8.370 nan 0.000 0.505 255 M N 0.339 120.040 119.600 0.168 0.000 2.530 255 M HA 0.488 4.967 4.480 -0.002 0.000 0.307 255 M C -2.869 173.571 176.300 0.234 0.000 1.161 255 M CA -2.244 53.216 55.300 0.267 0.000 0.903 255 M CB 2.604 35.404 32.600 0.334 0.000 1.711 255 M HN -0.358 nan 8.290 nan 0.000 0.451 256 P HA 0.143 nan 4.420 nan 0.000 0.272 256 P C -0.601 176.837 177.300 0.231 0.000 1.223 256 P CA -0.062 63.168 63.100 0.217 0.000 0.784 256 P CB 0.533 32.366 31.700 0.222 0.000 0.923 257 D N 0.097 120.602 120.400 0.176 0.000 2.133 257 D HA -0.141 4.498 4.640 -0.002 0.000 0.195 257 D C 0.563 177.016 176.300 0.255 0.000 0.997 257 D CA 1.517 55.625 54.000 0.180 0.000 0.840 257 D CB -0.374 40.503 40.800 0.128 0.000 0.947 257 D HN 0.293 nan 8.370 nan 0.000 0.452 258 D N -1.216 119.310 120.400 0.210 0.000 2.388 258 D HA 0.218 4.857 4.640 -0.002 0.000 0.221 258 D C 1.889 178.202 176.300 0.023 0.000 1.133 258 D CA 0.408 54.492 54.000 0.140 0.000 0.831 258 D CB 0.439 41.259 40.800 0.034 0.000 0.962 258 D HN 0.310 nan 8.370 nan 0.000 0.502 259 G N 1.011 109.956 108.800 0.243 0.000 2.469 259 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.219 259 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.219 259 G C 1.479 176.409 174.900 0.050 0.000 1.150 259 G CA 1.314 46.640 45.100 0.377 0.000 0.763 259 G HN 0.682 nan 8.290 nan 0.000 0.561 260 Y N 0.960 121.202 120.300 -0.097 0.000 2.365 260 Y HA 0.002 4.551 4.550 -0.002 0.000 0.287 260 Y C 2.408 177.995 175.900 -0.523 0.000 1.162 260 Y CA 1.436 59.214 58.100 -0.535 0.000 1.260 260 Y CB -0.270 37.955 38.460 -0.391 0.000 0.976 260 Y HN 0.142 nan 8.280 nan 0.000 0.548 261 K N 0.288 119.990 120.400 -1.162 0.000 2.209 261 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 261 K C 1.285 177.641 176.600 -0.406 0.000 1.048 261 K CA 1.681 57.498 56.287 -0.783 0.000 0.940 261 K CB -0.266 31.869 32.500 -0.609 0.000 0.729 261 K HN 0.620 nan 8.250 nan 0.000 0.451 262 T N -1.690 112.676 114.554 -0.313 0.000 3.132 262 T HA 0.219 4.567 4.350 -0.002 0.000 0.274 262 T C -0.022 174.600 174.700 -0.131 0.000 1.011 262 T CA -0.837 61.206 62.100 -0.096 0.000 0.899 262 T CB -0.367 68.612 68.868 0.185 0.000 1.089 262 T HN 0.133 nan 8.240 nan 0.000 0.543 263 F N -0.609 119.015 119.950 -0.543 0.000 2.613 263 F HA 0.895 5.421 4.527 -0.001 0.000 0.314 263 F C -1.515 174.066 175.800 -0.365 0.000 1.075 263 F CA -1.844 55.878 58.000 -0.464 0.000 0.945 263 F CB 1.678 40.223 39.000 -0.758 0.000 1.310 263 F HN -0.088 nan 8.300 nan 0.000 0.467 264 V N 1.614 121.485 119.914 -0.071 0.000 2.735 264 V HA 0.588 4.707 4.120 -0.002 0.000 0.310 264 V C -1.216 174.956 176.094 0.130 0.000 1.061 264 V CA -0.768 61.385 62.300 -0.245 0.000 0.913 264 V CB 1.761 33.271 31.823 -0.523 0.000 1.005 264 V HN 1.154 nan 8.190 nan 0.000 0.428 265 C N 5.440 124.797 119.300 0.094 0.000 2.319 265 C HA 0.716 5.175 4.460 -0.002 0.000 0.335 265 C C -0.009 175.100 174.990 0.199 0.000 1.274 265 C CA -0.635 58.480 59.018 0.162 0.000 1.806 265 C CB 0.689 28.505 27.740 0.126 0.000 2.329 265 C HN 0.643 nan 8.230 nan 0.000 0.524 266 V N 4.540 124.650 119.914 0.326 0.000 2.380 266 V HA 0.328 4.447 4.120 -0.002 0.000 0.286 266 V C -0.302 175.972 176.094 0.301 0.000 1.015 266 V CA -0.324 62.154 62.300 0.296 0.000 0.834 266 V CB 1.056 33.031 31.823 0.254 0.000 1.009 266 V HN 0.886 nan 8.190 nan 0.000 0.428 267 E N 2.291 122.573 120.200 0.137 0.000 2.179 267 E HA 0.492 4.841 4.350 -0.002 0.000 0.275 267 E C -0.575 176.029 176.600 0.006 0.000 0.945 267 E CA -0.684 55.738 56.400 0.036 0.000 0.792 267 E CB 2.006 31.622 29.700 -0.140 0.000 1.125 267 E HN 0.515 nan 8.360 nan 0.000 0.397 268 T N 2.261 116.850 114.554 0.058 0.000 2.749 268 T HA 0.321 4.669 4.350 -0.002 0.000 0.295 268 T C -0.328 174.336 174.700 -0.058 0.000 0.936 268 T CA -0.387 61.733 62.100 0.034 0.000 1.060 268 T CB 0.477 69.451 68.868 0.177 0.000 0.904 268 T HN 0.108 nan 8.240 nan 0.000 0.500 269 V N 3.666 123.521 119.914 -0.098 0.000 2.789 269 V HA 0.422 4.540 4.120 -0.002 0.000 0.311 269 V C -1.406 174.650 176.094 -0.064 0.000 1.073 269 V CA -1.026 61.145 62.300 -0.216 0.000 0.921 269 V CB 2.375 33.942 31.823 -0.427 0.000 1.009 269 V HN 0.876 nan 8.190 nan 0.000 0.426 270 Y N 2.852 123.069 120.300 -0.138 0.000 2.646 270 Y HA 0.661 5.211 4.550 -0.002 0.000 0.334 270 Y C 0.419 176.302 175.900 -0.029 0.000 1.004 270 Y CA 0.050 58.129 58.100 -0.036 0.000 1.301 270 Y CB 1.413 39.893 38.460 0.034 0.000 1.093 270 Y HN 0.721 nan 8.280 nan 0.000 0.530 271 A N 1.093 123.959 122.820 0.076 0.000 2.027 271 A HA 0.032 4.351 4.320 -0.002 0.000 0.196 271 A C 1.704 179.375 177.584 0.145 0.000 1.573 271 A CA 0.791 52.929 52.037 0.168 0.000 1.097 271 A CB -0.182 18.952 19.000 0.224 0.000 1.196 271 A HN 0.571 nan 8.150 nan 0.000 0.462 272 T N -2.052 112.533 114.554 0.052 0.000 3.118 272 T HA 0.535 4.884 4.350 -0.002 0.000 0.260 272 T C 0.600 175.336 174.700 0.060 0.000 1.139 272 T CA 0.991 63.116 62.100 0.042 0.000 1.085 272 T CB -0.135 68.731 68.868 -0.005 0.000 0.934 272 T HN 1.171 nan 8.240 nan 0.000 0.518 273 A N 1.503 124.389 122.820 0.110 0.000 2.587 273 A HA 0.754 5.073 4.320 -0.002 0.000 0.293 273 A C -3.093 174.658 177.584 0.279 0.000 1.087 273 A CA -1.966 50.167 52.037 0.161 0.000 0.692 273 A CB 1.220 20.307 19.000 0.145 0.000 1.291 273 A HN 0.119 nan 8.150 nan 0.000 0.407 274 P HA 0.280 nan 4.420 nan 0.000 0.278 274 P C -0.889 176.458 177.300 0.078 0.000 1.238 274 P CA -0.142 63.052 63.100 0.157 0.000 0.794 274 P CB 0.856 32.615 31.700 0.099 0.000 0.955 275 Q N 0.676 120.361 119.800 -0.192 0.000 2.230 275 Q HA 0.281 4.620 4.340 -0.002 0.000 0.248 275 Q C -0.739 175.169 176.000 -0.154 0.000 0.915 275 Q CA -0.430 55.082 55.803 -0.486 0.000 0.900 275 Q CB 0.967 29.126 28.738 -0.965 0.000 1.229 275 Q HN 0.279 nan 8.270 nan 0.000 0.439 276 Q N 0.656 120.386 119.800 -0.115 0.000 2.316 276 Q HA 0.717 5.056 4.340 -0.002 0.000 0.264 276 Q C -1.135 174.812 176.000 -0.089 0.000 0.987 276 Q CA -0.537 55.236 55.803 -0.051 0.000 0.852 276 Q CB 1.994 30.713 28.738 -0.031 0.000 1.287 276 Q HN 0.719 nan 8.270 nan 0.000 0.448 277 A N 1.810 124.540 122.820 -0.149 0.000 2.317 277 A HA 0.860 5.179 4.320 -0.002 0.000 0.327 277 A C 0.221 177.617 177.584 -0.315 0.000 1.178 277 A CA -0.391 51.471 52.037 -0.291 0.000 0.817 277 A CB 1.025 19.703 19.000 -0.537 0.000 1.189 277 A HN 0.856 nan 8.150 nan 0.000 0.489 278 T N -1.861 112.563 114.554 -0.217 0.000 2.887 278 T HA 0.774 5.123 4.350 -0.002 0.000 0.292 278 T C 0.022 174.651 174.700 -0.120 0.000 1.087 278 T CA 0.026 62.033 62.100 -0.155 0.000 1.009 278 T CB 0.948 69.763 68.868 -0.088 0.000 1.203 278 T HN 1.342 nan 8.240 nan 0.000 0.518 279 E N -0.663 119.494 120.200 -0.071 0.000 2.558 279 E HA 0.402 4.751 4.350 -0.002 0.000 0.255 279 E C 1.191 177.780 176.600 -0.018 0.000 0.968 279 E CA 1.193 57.577 56.400 -0.027 0.000 0.939 279 E CB -1.875 nan 29.700 nan 0.000 0.921 279 E HN 2.099 nan 8.360 nan 0.000 0.477 280 E N -0.906 119.298 120.200 0.006 0.000 4.086 280 E HA -0.160 4.189 4.350 -0.002 0.000 0.363 280 E C 0.910 177.496 176.600 -0.023 0.000 0.616 280 E CA 2.735 59.139 56.400 0.006 0.000 1.293 280 E CB -2.587 nan 29.700 nan 0.000 1.747 280 E HN 2.075 nan 8.360 nan 0.000 0.405 281 K N 0.958 121.323 120.400 -0.058 0.000 2.606 281 K HA 0.624 4.943 4.320 -0.002 0.000 0.196 281 K C -2.279 174.235 176.600 -0.144 0.000 1.048 281 K CA -0.940 55.296 56.287 -0.084 0.000 1.017 281 K CB 0.686 33.148 32.500 -0.063 0.000 1.413 281 K HN 0.481 nan 8.250 nan 0.000 0.568 282 P HA 0.081 nan 4.420 nan 0.000 0.269 282 P C -0.010 177.167 177.300 -0.205 0.000 1.215 282 P CA 0.138 63.049 63.100 -0.316 0.000 0.780 282 P CB 1.096 32.400 31.700 -0.660 0.000 0.898 283 S N 2.562 118.189 115.700 -0.122 0.000 2.565 283 S HA 0.565 5.034 4.470 -0.002 0.000 0.274 283 S C 0.083 174.650 174.600 -0.054 0.000 1.309 283 S CA -0.591 57.569 58.200 -0.067 0.000 1.043 283 S CB 0.837 64.037 63.200 0.000 0.000 0.939 283 S HN 0.347 nan 8.310 nan 0.000 0.504 284 R N 0.331 120.783 120.500 -0.080 0.000 2.888 284 R HA 0.859 5.198 4.340 -0.002 0.000 0.266 284 R C -1.527 174.833 176.300 0.099 0.000 1.020 284 R CA -0.854 55.204 56.100 -0.071 0.000 0.963 284 R CB 1.338 31.442 30.300 -0.326 0.000 1.197 284 R HN 0.570 nan 8.270 nan 0.000 0.481 285 L N 0.314 121.626 121.223 0.148 0.000 2.565 285 L HA 0.777 5.115 4.340 -0.002 0.000 0.261 285 L C -1.791 175.193 176.870 0.191 0.000 0.932 285 L CA -0.081 54.900 54.840 0.236 0.000 0.878 285 L CB 2.252 44.425 42.059 0.190 0.000 1.333 285 L HN 0.839 nan 8.230 nan 0.000 0.409 286 A N 4.093 127.056 122.820 0.239 0.000 2.475 286 A HA 0.850 5.169 4.320 -0.002 0.000 0.301 286 A C -1.515 176.125 177.584 0.094 0.000 1.059 286 A CA -0.492 51.640 52.037 0.158 0.000 0.710 286 A CB 1.968 21.107 19.000 0.232 0.000 1.288 286 A HN 0.665 nan 8.150 nan 0.000 0.408 287 Q N 0.696 120.511 119.800 0.026 0.000 2.305 287 Q HA 0.622 4.961 4.340 -0.002 0.000 0.271 287 Q C -1.549 174.423 176.000 -0.048 0.000 1.046 287 Q CA -0.362 55.421 55.803 -0.033 0.000 0.798 287 Q CB 2.171 30.908 28.738 -0.001 0.000 1.286 287 Q HN 0.684 nan 8.270 nan 0.000 0.435 288 T N 4.391 118.898 114.554 -0.078 0.000 2.824 288 T HA 0.594 4.943 4.350 -0.002 0.000 0.282 288 T C -0.507 174.138 174.700 -0.090 0.000 0.993 288 T CA -0.394 61.662 62.100 -0.074 0.000 0.967 288 T CB 0.600 69.454 68.868 -0.022 0.000 0.960 288 T HN 0.466 nan 8.240 nan 0.000 0.441 289 I N 2.053 122.567 120.570 -0.093 0.000 2.465 289 I HA 0.528 4.696 4.170 -0.002 0.000 0.291 289 I C -0.436 175.726 176.117 0.074 0.000 1.014 289 I CA -0.719 60.577 61.300 -0.007 0.000 1.093 289 I CB 1.586 39.649 38.000 0.105 0.000 1.267 289 I HN 0.546 nan 8.210 nan 0.000 0.431 290 C N 5.225 124.597 119.300 0.121 0.000 2.614 290 C HA 0.824 5.283 4.460 -0.002 0.000 0.320 290 C C -0.015 175.070 174.990 0.158 0.000 1.200 290 C CA -0.552 58.574 59.018 0.179 0.000 1.700 290 C CB 1.967 29.746 27.740 0.065 0.000 2.275 290 C HN 0.542 nan 8.230 nan 0.000 0.492 291 V N 0.627 120.626 119.914 0.142 0.000 2.914 291 V HA 0.989 5.108 4.120 -0.002 0.000 0.314 291 V C -0.251 175.847 176.094 0.007 0.000 1.084 291 V CA -0.579 61.743 62.300 0.038 0.000 0.963 291 V CB 1.535 33.348 31.823 -0.017 0.000 1.025 291 V HN 1.204 nan 8.190 nan 0.000 0.432 292 A N 2.209 125.017 122.820 -0.019 0.000 2.465 292 A HA 0.668 4.987 4.320 -0.002 0.000 0.292 292 A C -0.642 176.928 177.584 -0.023 0.000 1.041 292 A CA -0.817 51.209 52.037 -0.018 0.000 0.718 292 A CB 1.225 20.218 19.000 -0.012 0.000 1.266 292 A HN 0.814 nan 8.150 nan 0.000 0.403 293 K N 1.288 121.676 120.400 -0.021 0.000 2.319 293 K HA 0.638 4.957 4.320 -0.002 0.000 0.265 293 K C 0.839 177.433 176.600 -0.009 0.000 1.000 293 K CA 0.879 57.156 56.287 -0.018 0.000 0.943 293 K CB 0.428 32.916 32.500 -0.019 0.000 0.950 293 K HN 1.752 nan 8.250 nan 0.000 0.485 294 R N 0.000 120.498 120.500 -0.004 0.000 2.786 294 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 294 R CA 0.000 56.103 56.100 0.005 0.000 0.921 294 R CB 0.000 nan 30.300 nan 0.000 0.687 294 R HN 0.000 nan 8.270 nan 0.000 0.535