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 1h31_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPDDPLVING EIEIVTRAPT PAHLADRFDE IRSGWTFRTD DTQALEMDDF DATA SEQUENCE ENSGMVFVEE ARAVWDRPEG TEGKACADCH GAVDDGMYGL RAVYPKYVES DATA SEQUENCE AGKVRTVEQM INACRTSRMG APEWDYIGPD MTAMVALIAS VSRGMPVSVA DATA SEQUENCE IDGPAQSTWE KGREIYYTRY GQLDLSCASC HEQYFDHYIR ADHLSQGQIN DATA SEQUENCE GFPSYRLKNA RLNAVHDRFR GXIRDTRGVP FAVGSPEFVA LELYVASRGN DATA SEQUENCE GLSVEGPSVR N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.793 174.900 -0.178 0.000 0.946 1 G CA 0.000 45.022 45.100 -0.130 0.000 0.502 2 P HA -0.017 nan 4.420 nan 0.000 0.218 2 P C 0.320 177.589 177.300 -0.052 0.000 1.149 2 P CA 1.160 64.160 63.100 -0.167 0.000 0.817 2 P CB 0.411 31.999 31.700 -0.186 0.000 0.785 3 D N -0.512 119.884 120.400 -0.007 0.000 2.363 3 D HA 0.065 4.705 4.640 -0.001 0.000 0.214 3 D C 0.049 176.405 176.300 0.094 0.000 1.093 3 D CA 0.136 54.162 54.000 0.043 0.000 0.837 3 D CB 0.146 40.959 40.800 0.021 0.000 0.948 3 D HN 0.199 nan 8.370 nan 0.000 0.507 4 D N 2.306 122.791 120.400 0.141 0.000 2.341 4 D HA 0.145 4.784 4.640 -0.001 0.000 0.245 4 D C -1.833 174.642 176.300 0.291 0.000 1.106 4 D CA -1.176 52.941 54.000 0.195 0.000 0.905 4 D CB 0.928 41.848 40.800 0.200 0.000 1.202 4 D HN 0.049 nan 8.370 nan 0.000 0.426 5 P HA 0.107 nan 4.420 nan 0.000 0.271 5 P C -0.668 176.593 177.300 -0.064 0.000 1.216 5 P CA -0.577 62.548 63.100 0.042 0.000 0.776 5 P CB 0.842 32.550 31.700 0.013 0.000 0.881 6 L N 4.667 125.662 121.223 -0.380 0.000 2.280 6 L HA 0.397 4.737 4.340 -0.001 0.000 0.287 6 L C -0.906 175.747 176.870 -0.363 0.000 1.023 6 L CA -0.493 53.934 54.840 -0.689 0.000 0.819 6 L CB 1.064 42.294 42.059 -1.381 0.000 1.212 6 L HN 0.095 nan 8.230 nan 0.000 0.420 7 V N 6.586 126.360 119.914 -0.234 0.000 2.588 7 V HA 0.516 4.636 4.120 -0.001 0.000 0.304 7 V C -0.080 175.929 176.094 -0.141 0.000 1.042 7 V CA -0.547 61.659 62.300 -0.157 0.000 0.877 7 V CB 2.004 33.772 31.823 -0.092 0.000 0.996 7 V HN 0.584 nan 8.190 nan 0.000 0.425 8 I N 4.573 125.059 120.570 -0.139 0.000 2.377 8 I HA 0.470 4.640 4.170 -0.001 0.000 0.293 8 I C 0.506 176.551 176.117 -0.120 0.000 0.987 8 I CA -0.507 60.714 61.300 -0.133 0.000 1.185 8 I CB 1.563 39.475 38.000 -0.146 0.000 1.341 8 I HN 0.720 nan 8.210 nan 0.000 0.455 9 N N 4.270 122.894 118.700 -0.127 0.000 2.778 9 N HA -0.220 4.520 4.740 -0.001 0.000 0.249 9 N C 1.035 176.495 175.510 -0.084 0.000 1.069 9 N CA 1.405 54.374 53.050 -0.134 0.000 0.831 9 N CB -1.216 37.171 38.487 -0.167 0.000 1.142 9 N HN 1.174 nan 8.380 nan 0.000 0.573 10 G N -0.737 108.023 108.800 -0.068 0.000 2.212 10 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.266 10 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.266 10 G C 0.776 175.646 174.900 -0.049 0.000 0.978 10 G CA 1.121 46.193 45.100 -0.048 0.000 0.632 10 G HN 0.577 nan 8.290 nan 0.000 0.537 11 E N -0.661 119.502 120.200 -0.061 0.000 2.332 11 E HA 0.344 4.693 4.350 -0.001 0.000 0.202 11 E C 0.952 177.517 176.600 -0.058 0.000 0.877 11 E CA 0.001 56.369 56.400 -0.053 0.000 0.979 11 E CB 0.542 30.211 29.700 -0.052 0.000 0.969 11 E HN 0.515 nan 8.360 nan 0.000 0.495 12 I N 3.205 123.731 120.570 -0.074 0.000 2.269 12 I HA 0.099 4.269 4.170 -0.001 0.000 0.293 12 I C -0.364 175.696 176.117 -0.095 0.000 1.106 12 I CA -0.192 61.062 61.300 -0.078 0.000 1.248 12 I CB 0.445 38.392 38.000 -0.088 0.000 1.444 12 I HN -0.030 nan 8.210 nan 0.000 0.497 13 E N 6.317 126.469 120.200 -0.080 0.000 2.351 13 E HA 0.161 4.510 4.350 -0.001 0.000 0.266 13 E C -0.466 176.068 176.600 -0.109 0.000 1.031 13 E CA -0.038 56.307 56.400 -0.092 0.000 0.911 13 E CB 0.914 30.576 29.700 -0.064 0.000 0.986 13 E HN 0.386 nan 8.360 nan 0.000 0.446 14 I N 3.943 124.417 120.570 -0.159 0.000 2.321 14 I HA 0.111 4.281 4.170 -0.001 0.000 0.291 14 I C 0.042 176.073 176.117 -0.144 0.000 0.998 14 I CA -0.744 60.455 61.300 -0.169 0.000 1.227 14 I CB 1.260 39.102 38.000 -0.263 0.000 1.368 14 I HN 0.240 nan 8.210 nan 0.000 0.466 15 V N 6.888 126.749 119.914 -0.089 0.000 2.397 15 V HA 0.052 4.172 4.120 -0.001 0.000 0.262 15 V C 1.502 177.566 176.094 -0.049 0.000 1.047 15 V CA 0.232 62.498 62.300 -0.058 0.000 1.003 15 V CB 0.461 32.265 31.823 -0.032 0.000 1.037 15 V HN 0.945 nan 8.190 nan 0.000 0.480 16 T N 2.319 116.849 114.554 -0.041 0.000 3.022 16 T HA 0.272 4.622 4.350 -0.001 0.000 0.250 16 T C 0.654 175.382 174.700 0.047 0.000 1.060 16 T CA -0.118 61.989 62.100 0.011 0.000 1.013 16 T CB 0.244 69.139 68.868 0.045 0.000 0.982 16 T HN 0.529 nan 8.240 nan 0.000 0.508 17 R N 0.598 121.115 120.500 0.028 0.000 2.621 17 R HA 0.829 5.168 4.340 -0.001 0.000 0.292 17 R C -1.320 174.993 176.300 0.020 0.000 0.969 17 R CA -0.691 55.425 56.100 0.026 0.000 0.887 17 R CB 2.319 32.635 30.300 0.025 0.000 1.180 17 R HN 0.305 nan 8.270 nan 0.000 0.450 18 A N 3.086 125.921 122.820 0.025 0.000 2.606 18 A HA 0.672 4.992 4.320 -0.001 0.000 0.293 18 A C -2.772 174.833 177.584 0.034 0.000 1.082 18 A CA -1.734 50.318 52.037 0.025 0.000 0.685 18 A CB 1.668 20.680 19.000 0.021 0.000 1.284 18 A HN 0.455 nan 8.150 nan 0.000 0.408 19 P HA 0.195 nan 4.420 nan 0.000 0.269 19 P C -0.079 177.240 177.300 0.032 0.000 1.209 19 P CA 0.413 63.534 63.100 0.034 0.000 0.776 19 P CB 0.249 31.963 31.700 0.022 0.000 0.876 20 T N 4.469 119.047 114.554 0.040 0.000 2.928 20 T HA 0.160 4.510 4.350 -0.001 0.000 0.305 20 T C -2.004 172.669 174.700 -0.043 0.000 1.035 20 T CA -0.530 61.580 62.100 0.016 0.000 1.145 20 T CB -0.803 68.070 68.868 0.009 0.000 0.963 20 T HN 0.352 nan 8.240 nan 0.000 0.545 21 P HA 0.191 nan 4.420 nan 0.000 0.268 21 P C 0.552 177.766 177.300 -0.143 0.000 1.205 21 P CA -0.239 62.809 63.100 -0.086 0.000 0.771 21 P CB 0.392 32.047 31.700 -0.075 0.000 0.858 22 A N 3.223 126.017 122.820 -0.042 0.000 1.948 22 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 22 A C 1.805 179.378 177.584 -0.019 0.000 1.177 22 A CA 2.371 54.393 52.037 -0.026 0.000 0.636 22 A CB -1.845 17.158 19.000 0.005 0.000 0.815 22 A HN 0.848 nan 8.150 nan 0.000 0.449 23 H N -2.617 116.466 119.070 0.022 0.000 2.545 23 H HA 0.224 4.780 4.556 -0.001 0.000 0.282 23 H C 1.255 176.651 175.328 0.115 0.000 1.020 23 H CA 1.367 57.476 56.048 0.102 0.000 1.243 23 H CB -0.083 29.796 29.762 0.195 0.000 1.377 23 H HN 0.369 nan 8.280 nan 0.000 0.581 24 L N -0.750 120.197 121.223 -0.460 0.000 2.920 24 L HA 0.535 4.874 4.340 -0.001 0.000 0.257 24 L C 2.095 178.779 176.870 -0.309 0.000 1.150 24 L CA 0.754 55.349 54.840 -0.408 0.000 0.959 24 L CB -0.265 41.415 42.059 -0.632 0.000 1.321 24 L HN 0.280 nan 8.230 nan 0.000 0.555 25 A N -0.181 122.519 122.820 -0.200 0.000 1.997 25 A HA -0.324 3.995 4.320 -0.001 0.000 0.221 25 A C 1.935 179.465 177.584 -0.090 0.000 1.172 25 A CA 2.116 54.086 52.037 -0.113 0.000 0.645 25 A CB -0.839 18.127 19.000 -0.057 0.000 0.813 25 A HN 0.552 nan 8.150 nan 0.000 0.454 26 D N -1.141 119.206 120.400 -0.089 0.000 2.220 26 D HA -0.194 4.446 4.640 -0.001 0.000 0.198 26 D C 1.990 178.247 176.300 -0.072 0.000 1.001 26 D CA 1.505 55.467 54.000 -0.064 0.000 0.875 26 D CB 0.083 40.849 40.800 -0.057 0.000 0.921 26 D HN 0.395 nan 8.370 nan 0.000 0.454 27 R N -1.489 118.904 120.500 -0.180 0.000 2.225 27 R HA 0.227 4.566 4.340 -0.001 0.000 0.194 27 R C 0.423 176.684 176.300 -0.065 0.000 0.949 27 R CA 0.290 56.278 56.100 -0.186 0.000 1.088 27 R CB -0.023 30.061 30.300 -0.359 0.000 1.106 27 R HN 0.252 nan 8.270 nan 0.000 0.566 28 F N -1.318 118.674 119.950 0.069 0.000 2.692 28 F HA 0.506 5.032 4.527 -0.001 0.000 0.320 28 F C 0.542 176.372 175.800 0.050 0.000 1.123 28 F CA -1.220 56.834 58.000 0.091 0.000 0.961 28 F CB 0.709 39.765 39.000 0.094 0.000 1.383 28 F HN -0.362 nan 8.300 nan 0.000 0.483 29 D N -0.458 120.147 120.400 0.340 0.000 2.183 29 D HA 0.045 4.685 4.640 -0.001 0.000 0.205 29 D C -0.226 176.176 176.300 0.169 0.000 0.962 29 D CA 1.225 55.342 54.000 0.194 0.000 0.849 29 D CB 0.427 41.322 40.800 0.159 0.000 0.978 29 D HN 0.577 nan 8.370 nan 0.000 0.488 30 E N 0.195 120.507 120.200 0.188 0.000 2.317 30 E HA 0.436 4.785 4.350 -0.001 0.000 0.270 30 E C -0.487 176.167 176.600 0.090 0.000 0.885 30 E CA -0.645 55.820 56.400 0.108 0.000 0.760 30 E CB 2.932 32.667 29.700 0.058 0.000 1.227 30 E HN 0.028 nan 8.360 nan 0.000 0.434 31 I N -0.989 119.628 120.570 0.077 0.000 2.498 31 I HA 0.626 4.795 4.170 -0.001 0.000 0.301 31 I C -0.528 175.583 176.117 -0.010 0.000 0.984 31 I CA -0.839 60.474 61.300 0.022 0.000 1.204 31 I CB 1.276 39.335 38.000 0.099 0.000 1.362 31 I HN 0.292 nan 8.210 nan 0.000 0.471 32 R N 2.982 123.470 120.500 -0.021 0.000 2.686 32 R HA 0.417 4.756 4.340 -0.001 0.000 0.283 32 R C -0.650 175.739 176.300 0.147 0.000 0.978 32 R CA -0.814 55.319 56.100 0.055 0.000 0.897 32 R CB 2.118 32.430 30.300 0.021 0.000 1.192 32 R HN 0.820 nan 8.270 nan 0.000 0.457 33 S N 0.484 116.280 115.700 0.160 0.000 2.568 33 S HA 0.041 4.511 4.470 -0.001 0.000 0.282 33 S C 1.458 176.258 174.600 0.333 0.000 1.338 33 S CA 0.190 58.515 58.200 0.209 0.000 1.045 33 S CB 0.886 64.207 63.200 0.202 0.000 0.873 33 S HN 0.770 nan 8.310 nan 0.000 0.516 34 G N 2.868 111.843 108.800 0.291 0.000 2.498 34 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 34 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 34 G C 0.999 176.118 174.900 0.364 0.000 1.119 34 G CA 0.571 45.862 45.100 0.318 0.000 0.766 34 G HN 0.929 nan 8.290 nan 0.000 0.552 35 W N 2.279 123.654 121.300 0.124 0.000 2.342 35 W HA -0.179 4.480 4.660 -0.001 0.000 0.297 35 W C 2.660 179.218 176.519 0.065 0.000 1.213 35 W CA 2.411 59.803 57.345 0.078 0.000 1.251 35 W CB -0.230 29.251 29.460 0.035 0.000 1.136 35 W HN 0.167 nan 8.180 nan 0.000 0.526 36 T N -2.288 112.389 114.554 0.206 0.000 3.163 36 T HA -0.104 4.245 4.350 -0.001 0.000 0.260 36 T C 0.976 175.420 174.700 -0.428 0.000 1.156 36 T CA 0.680 62.684 62.100 -0.162 0.000 1.072 36 T CB -0.881 67.904 68.868 -0.137 0.000 0.937 36 T HN 0.123 nan 8.240 nan 0.000 0.528 37 F N 0.716 120.571 119.950 -0.159 0.000 2.678 37 F HA 0.459 4.986 4.527 -0.001 0.000 0.305 37 F C 1.251 176.995 175.800 -0.094 0.000 1.090 37 F CA -0.931 56.934 58.000 -0.225 0.000 1.272 37 F CB 0.280 39.041 39.000 -0.399 0.000 1.060 37 F HN -0.095 nan 8.300 nan 0.000 0.576 38 R N 0.622 121.101 120.500 -0.035 0.000 2.528 38 R HA 0.318 4.657 4.340 -0.001 0.000 0.271 38 R C 0.672 176.913 176.300 -0.098 0.000 1.056 38 R CA -0.104 55.965 56.100 -0.052 0.000 1.117 38 R CB 0.160 30.380 30.300 -0.134 0.000 1.085 38 R HN 0.123 nan 8.270 nan 0.000 0.530 39 T N -1.836 112.700 114.554 -0.029 0.000 2.795 39 T HA -0.019 4.331 4.350 -0.001 0.000 0.314 39 T C 0.751 175.387 174.700 -0.107 0.000 1.069 39 T CA -0.429 61.649 62.100 -0.038 0.000 1.071 39 T CB 0.476 69.349 68.868 0.008 0.000 0.988 39 T HN 0.350 nan 8.240 nan 0.000 0.543 40 D N 0.680 121.031 120.400 -0.082 0.000 2.092 40 D HA -0.078 4.562 4.640 -0.001 0.000 0.193 40 D C 1.814 178.093 176.300 -0.035 0.000 0.994 40 D CA 1.409 55.364 54.000 -0.076 0.000 0.828 40 D CB -0.407 40.371 40.800 -0.037 0.000 0.963 40 D HN 0.649 nan 8.370 nan 0.000 0.450 41 D N -0.515 119.879 120.400 -0.010 0.000 2.133 41 D HA -0.116 4.523 4.640 -0.001 0.000 0.195 41 D C 1.995 178.310 176.300 0.025 0.000 0.997 41 D CA 1.225 55.234 54.000 0.014 0.000 0.840 41 D CB -0.502 40.310 40.800 0.019 0.000 0.947 41 D HN 0.182 nan 8.370 nan 0.000 0.452 42 T N 0.614 115.173 114.554 0.008 0.000 2.770 42 T HA -0.108 4.242 4.350 -0.001 0.000 0.263 42 T C 1.909 176.629 174.700 0.034 0.000 1.039 42 T CA 0.840 62.957 62.100 0.027 0.000 1.142 42 T CB -0.166 68.712 68.868 0.016 0.000 0.868 42 T HN 0.223 nan 8.240 nan 0.000 0.435 43 Q N 0.622 120.378 119.800 -0.073 0.000 2.248 43 Q HA -0.095 4.245 4.340 -0.001 0.000 0.208 43 Q C 2.571 178.748 176.000 0.295 0.000 0.984 43 Q CA 1.323 57.100 55.803 -0.044 0.000 0.875 43 Q CB -0.299 28.136 28.738 -0.505 0.000 0.910 43 Q HN 0.544 nan 8.270 nan 0.000 0.433 44 A N 0.697 123.605 122.820 0.148 0.000 1.969 44 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 44 A C 1.964 179.629 177.584 0.135 0.000 1.169 44 A CA 0.883 53.007 52.037 0.145 0.000 0.635 44 A CB -0.467 18.584 19.000 0.084 0.000 0.810 44 A HN 0.303 nan 8.150 nan 0.000 0.445 45 L N -0.950 120.347 121.223 0.123 0.000 2.362 45 L HA -0.098 4.242 4.340 -0.001 0.000 0.219 45 L C 2.343 179.257 176.870 0.074 0.000 1.134 45 L CA 1.455 56.346 54.840 0.085 0.000 0.807 45 L CB -0.243 41.866 42.059 0.083 0.000 0.927 45 L HN 0.564 nan 8.230 nan 0.000 0.447 46 E N 0.002 120.284 120.200 0.136 0.000 2.472 46 E HA -0.006 4.343 4.350 -0.001 0.000 0.196 46 E C 2.082 178.689 176.600 0.012 0.000 1.033 46 E CA -0.077 56.371 56.400 0.081 0.000 0.886 46 E CB 0.259 30.051 29.700 0.153 0.000 0.944 46 E HN 0.477 nan 8.360 nan 0.000 0.492 47 M N 0.415 120.047 119.600 0.054 0.000 2.562 47 M HA 0.065 4.544 4.480 -0.001 0.000 0.257 47 M C -0.109 176.161 176.300 -0.050 0.000 1.099 47 M CA 0.804 56.103 55.300 -0.002 0.000 1.099 47 M CB 0.115 32.754 32.600 0.065 0.000 1.427 47 M HN -0.059 nan 8.290 nan 0.000 0.489 48 D N -0.818 119.548 120.400 -0.057 0.000 2.977 48 D HA 0.119 4.758 4.640 -0.001 0.000 0.220 48 D C -0.278 175.921 176.300 -0.169 0.000 1.267 48 D CA -0.400 53.530 54.000 -0.117 0.000 0.884 48 D CB 1.387 42.149 40.800 -0.063 0.000 1.667 48 D HN -0.146 nan 8.370 nan 0.000 0.536 49 D N 2.408 122.624 120.400 -0.307 0.000 2.218 49 D HA -0.105 4.534 4.640 -0.001 0.000 0.204 49 D C 1.371 177.517 176.300 -0.258 0.000 0.976 49 D CA 0.833 54.644 54.000 -0.315 0.000 0.853 49 D CB 0.043 40.611 40.800 -0.387 0.000 0.939 49 D HN 0.440 nan 8.370 nan 0.000 0.481 50 F N 1.042 120.955 119.950 -0.062 0.000 2.604 50 F HA 0.045 4.572 4.527 -0.001 0.000 0.298 50 F C 2.000 177.756 175.800 -0.074 0.000 1.131 50 F CA 0.401 58.361 58.000 -0.067 0.000 1.457 50 F CB -0.222 38.748 39.000 -0.051 0.000 1.095 50 F HN -0.002 nan 8.300 nan 0.000 0.574 51 E N -1.178 119.056 120.200 0.057 0.000 2.490 51 E HA 0.009 4.358 4.350 -0.001 0.000 0.209 51 E C 0.459 177.024 176.600 -0.057 0.000 0.971 51 E CA -0.160 56.248 56.400 0.013 0.000 0.988 51 E CB 0.133 29.851 29.700 0.030 0.000 1.029 51 E HN 0.013 nan 8.360 nan 0.000 0.496 52 N N 1.231 119.874 118.700 -0.094 0.000 2.439 52 N HA 0.039 4.778 4.740 -0.001 0.000 0.243 52 N C 0.232 175.567 175.510 -0.291 0.000 1.088 52 N CA 0.180 53.135 53.050 -0.159 0.000 0.940 52 N CB 0.968 39.385 38.487 -0.117 0.000 1.180 52 N HN -0.170 nan 8.380 nan 0.000 0.505 53 S N 1.974 117.359 115.700 -0.525 0.000 2.469 53 S HA -0.075 4.394 4.470 -0.001 0.000 0.238 53 S C 1.752 175.975 174.600 -0.629 0.000 0.998 53 S CA 1.026 58.825 58.200 -0.668 0.000 0.957 53 S CB -0.060 62.612 63.200 -0.880 0.000 0.764 53 S HN 0.750 nan 8.310 nan 0.000 0.514 54 G N 1.179 109.674 108.800 -0.508 0.000 2.443 54 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.219 54 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.219 54 G C 1.196 176.126 174.900 0.049 0.000 1.131 54 G CA 0.405 45.533 45.100 0.046 0.000 0.775 54 G HN 0.379 nan 8.290 nan 0.000 0.547 55 M N 0.717 120.254 119.600 -0.106 0.000 2.562 55 M HA 0.102 4.581 4.480 -0.001 0.000 0.257 55 M C 2.459 178.680 176.300 -0.130 0.000 1.099 55 M CA 0.270 55.516 55.300 -0.090 0.000 1.099 55 M CB -0.280 32.253 32.600 -0.111 0.000 1.427 55 M HN 0.095 nan 8.290 nan 0.000 0.489 56 V N 0.193 119.940 119.914 -0.279 0.000 2.307 56 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 56 V C 2.105 178.005 176.094 -0.324 0.000 1.045 56 V CA 1.748 63.824 62.300 -0.373 0.000 1.024 56 V CB -0.822 30.639 31.823 -0.603 0.000 0.651 56 V HN 0.210 nan 8.190 nan 0.000 0.449 57 F N -0.085 119.847 119.950 -0.030 0.000 2.171 57 F HA -0.133 4.394 4.527 -0.001 0.000 0.300 57 F C 2.356 178.133 175.800 -0.039 0.000 1.090 57 F CA 1.160 59.142 58.000 -0.030 0.000 1.293 57 F CB -1.423 37.565 39.000 -0.020 0.000 1.013 57 F HN -0.059 nan 8.300 nan 0.000 0.486 58 V N 0.167 120.151 119.914 0.116 0.000 2.287 58 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 58 V C 2.385 178.485 176.094 0.010 0.000 1.053 58 V CA 1.930 64.253 62.300 0.038 0.000 1.027 58 V CB -0.531 31.290 31.823 -0.004 0.000 0.646 58 V HN 0.241 nan 8.190 nan 0.000 0.447 59 E N 0.128 120.322 120.200 -0.010 0.000 2.153 59 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 59 E C 2.147 178.756 176.600 0.015 0.000 0.988 59 E CA 1.184 57.579 56.400 -0.009 0.000 0.811 59 E CB -0.288 29.399 29.700 -0.021 0.000 0.746 59 E HN 0.724 nan 8.360 nan 0.000 0.466 60 E N 0.615 120.829 120.200 0.024 0.000 2.150 60 E HA -0.063 4.287 4.350 -0.001 0.000 0.193 60 E C 1.956 178.596 176.600 0.068 0.000 0.985 60 E CA 0.877 57.305 56.400 0.047 0.000 0.814 60 E CB -0.048 29.691 29.700 0.065 0.000 0.752 60 E HN 0.195 nan 8.360 nan 0.000 0.466 61 A N 1.334 124.194 122.820 0.067 0.000 2.014 61 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 61 A C 2.027 179.691 177.584 0.133 0.000 1.163 61 A CA 0.671 52.762 52.037 0.090 0.000 0.652 61 A CB -0.210 18.825 19.000 0.058 0.000 0.808 61 A HN 0.030 nan 8.150 nan 0.000 0.449 62 R N -0.500 120.044 120.500 0.073 0.000 2.096 62 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 62 R C 2.388 178.775 176.300 0.146 0.000 1.127 62 R CA 1.185 57.326 56.100 0.068 0.000 0.968 62 R CB -0.312 29.992 30.300 0.007 0.000 0.861 62 R HN 0.523 nan 8.270 nan 0.000 0.440 63 A N 0.194 123.086 122.820 0.120 0.000 1.897 63 A HA -0.083 4.237 4.320 -0.001 0.000 0.215 63 A C 2.248 179.930 177.584 0.163 0.000 1.181 63 A CA 1.122 53.233 52.037 0.123 0.000 0.620 63 A CB -0.380 18.670 19.000 0.084 0.000 0.821 63 A HN 0.123 nan 8.150 nan 0.000 0.443 64 V N -1.037 118.987 119.914 0.184 0.000 2.343 64 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 64 V C 2.249 178.500 176.094 0.260 0.000 1.051 64 V CA 1.665 64.094 62.300 0.215 0.000 1.036 64 V CB -0.999 30.966 31.823 0.236 0.000 0.654 64 V HN 0.852 nan 8.190 nan 0.000 0.451 65 W N 1.362 122.725 121.300 0.106 0.000 2.313 65 W HA -0.213 4.447 4.660 -0.001 0.000 0.293 65 W C 1.400 177.963 176.519 0.073 0.000 1.216 65 W CA 2.049 59.450 57.345 0.093 0.000 1.223 65 W CB -0.082 29.419 29.460 0.069 0.000 1.138 65 W HN 0.371 nan 8.180 nan 0.000 0.535 66 D N -0.290 120.247 120.400 0.229 0.000 2.369 66 D HA 0.060 4.700 4.640 -0.001 0.000 0.211 66 D C 0.472 176.805 176.300 0.055 0.000 1.077 66 D CA 0.224 54.294 54.000 0.117 0.000 0.842 66 D CB 0.028 40.924 40.800 0.160 0.000 0.947 66 D HN -0.015 nan 8.370 nan 0.000 0.509 67 R N 1.921 122.458 120.500 0.061 0.000 2.216 67 R HA 0.250 4.590 4.340 -0.001 0.000 0.332 67 R C -2.540 173.765 176.300 0.009 0.000 1.056 67 R CA -1.580 54.547 56.100 0.045 0.000 0.901 67 R CB 0.977 31.323 30.300 0.076 0.000 1.039 67 R HN -0.151 nan 8.270 nan 0.000 0.456 68 P HA -0.009 nan 4.420 nan 0.000 0.265 68 P C -1.027 176.262 177.300 -0.018 0.000 1.193 68 P CA 0.394 63.478 63.100 -0.026 0.000 0.765 68 P CB 0.609 32.298 31.700 -0.020 0.000 0.823 69 E N 1.867 122.042 120.200 -0.041 0.000 2.335 69 E HA 0.535 4.884 4.350 -0.001 0.000 0.280 69 E C -0.633 175.927 176.600 -0.068 0.000 0.918 69 E CA -0.602 55.776 56.400 -0.036 0.000 0.765 69 E CB 1.376 31.067 29.700 -0.015 0.000 1.218 69 E HN 0.643 nan 8.360 nan 0.000 0.425 70 G N 1.053 109.821 108.800 -0.053 0.000 2.655 70 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.680 70 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.680 70 G C 0.544 175.415 174.900 -0.048 0.000 1.302 70 G CA -0.064 44.998 45.100 -0.062 0.000 0.872 70 G HN 0.686 nan 8.290 nan 0.000 0.540 71 T N -2.476 112.050 114.554 -0.046 0.000 3.055 71 T HA 0.129 4.478 4.350 -0.001 0.000 0.265 71 T C 1.540 176.217 174.700 -0.038 0.000 1.111 71 T CA 1.821 63.899 62.100 -0.036 0.000 1.118 71 T CB 0.094 68.943 68.868 -0.032 0.000 0.909 71 T HN 0.476 nan 8.240 nan 0.000 0.501 72 E N 1.488 121.658 120.200 -0.049 0.000 2.418 72 E HA 0.126 4.475 4.350 -0.001 0.000 0.197 72 E C 1.716 178.287 176.600 -0.048 0.000 1.026 72 E CA 0.566 56.936 56.400 -0.051 0.000 0.862 72 E CB -0.724 28.938 29.700 -0.064 0.000 0.799 72 E HN 0.757 nan 8.360 nan 0.000 0.518 73 G N 2.112 110.884 108.800 -0.046 0.000 2.305 73 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.287 73 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.287 73 G C 0.084 174.953 174.900 -0.051 0.000 1.036 73 G CA 0.955 46.030 45.100 -0.041 0.000 0.887 73 G HN 0.206 nan 8.290 nan 0.000 0.505 74 K N -0.648 119.711 120.400 -0.069 0.000 2.295 74 K HA 0.843 5.163 4.320 -0.001 0.000 0.239 74 K C 0.194 176.730 176.600 -0.107 0.000 0.991 74 K CA -0.213 56.022 56.287 -0.087 0.000 0.845 74 K CB 2.058 34.496 32.500 -0.102 0.000 1.197 74 K HN 0.481 nan 8.250 nan 0.000 0.441 75 A N 0.056 122.797 122.820 -0.132 0.000 2.386 75 A HA 0.348 4.667 4.320 -0.001 0.000 0.308 75 A C 0.863 178.266 177.584 -0.302 0.000 1.128 75 A CA -0.815 51.114 52.037 -0.179 0.000 0.789 75 A CB 0.507 19.427 19.000 -0.133 0.000 1.325 75 A HN 0.936 nan 8.150 nan 0.000 0.437 76 C N 0.101 119.112 119.300 -0.482 0.000 2.401 76 C HA -0.073 4.386 4.460 -0.001 0.000 0.276 76 C C 3.024 177.525 174.990 -0.816 0.000 1.233 76 C CA 1.537 60.087 59.018 -0.779 0.000 1.753 76 C CB -1.692 25.152 27.740 -1.492 0.000 2.029 76 C HN 0.922 nan 8.230 nan 0.000 0.478 77 A N 0.832 123.143 122.820 -0.848 0.000 2.019 77 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 77 A C 1.715 179.235 177.584 -0.107 0.000 1.164 77 A CA 1.989 53.846 52.037 -0.301 0.000 0.644 77 A CB -0.508 18.484 19.000 -0.013 0.000 0.805 77 A HN 0.582 nan 8.150 nan 0.000 0.449 78 D N -0.860 119.442 120.400 -0.164 0.000 2.218 78 D HA -0.088 4.552 4.640 -0.001 0.000 0.204 78 D C 1.709 177.936 176.300 -0.121 0.000 0.976 78 D CA 1.290 55.225 54.000 -0.108 0.000 0.853 78 D CB -0.219 40.513 40.800 -0.112 0.000 0.939 78 D HN 0.499 nan 8.370 nan 0.000 0.481 79 C N -0.871 118.311 119.300 -0.196 0.000 2.689 79 C HA 0.111 4.570 4.460 -0.001 0.000 0.336 79 C C 2.022 176.858 174.990 -0.255 0.000 1.304 79 C CA -0.155 58.701 59.018 -0.270 0.000 1.860 79 C CB -0.306 27.181 27.740 -0.422 0.000 2.405 79 C HN 0.403 nan 8.230 nan 0.000 0.557 80 H N 0.442 119.492 119.070 -0.033 0.000 2.575 80 H HA 0.278 4.833 4.556 -0.001 0.000 0.267 80 H C 1.571 177.038 175.328 0.233 0.000 0.966 80 H CA 1.115 57.236 56.048 0.121 0.000 1.165 80 H CB 0.032 29.915 29.762 0.202 0.000 1.433 80 H HN 0.565 nan 8.280 nan 0.000 0.544 81 G N 0.971 109.934 108.800 0.272 0.000 2.598 81 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.244 81 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.244 81 G C 0.020 175.178 174.900 0.429 0.000 1.302 81 G CA -0.169 45.089 45.100 0.263 0.000 0.903 81 G HN 0.578 nan 8.290 nan 0.000 0.575 82 A N -0.974 122.011 122.820 0.274 0.000 2.511 82 A HA 0.552 4.872 4.320 -0.001 0.000 0.242 82 A C 1.697 179.343 177.584 0.104 0.000 1.069 82 A CA 0.933 53.093 52.037 0.205 0.000 0.763 82 A CB 1.154 20.201 19.000 0.078 0.000 1.001 82 A HN 2.231 nan 8.150 nan 0.000 0.498 83 V N 2.128 121.885 119.914 -0.262 0.000 2.490 83 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 83 V C 1.595 177.463 176.094 -0.377 0.000 1.061 83 V CA 2.844 64.653 62.300 -0.817 0.000 1.064 83 V CB -0.848 29.964 31.823 -1.686 0.000 0.670 83 V HN 0.981 nan 8.190 nan 0.000 0.461 84 D N -0.342 119.926 120.400 -0.219 0.000 2.350 84 D HA -0.099 4.541 4.640 -0.001 0.000 0.216 84 D C 1.513 177.796 176.300 -0.027 0.000 0.968 84 D CA 1.182 55.116 54.000 -0.110 0.000 0.894 84 D CB 0.060 40.805 40.800 -0.093 0.000 0.909 84 D HN 0.559 nan 8.370 nan 0.000 0.520 85 D N -0.846 119.549 120.400 -0.008 0.000 2.725 85 D HA 0.043 4.682 4.640 -0.001 0.000 0.269 85 D C 2.259 178.630 176.300 0.119 0.000 1.018 85 D CA 0.599 54.624 54.000 0.042 0.000 0.956 85 D CB -0.639 40.178 40.800 0.028 0.000 1.141 85 D HN 0.211 nan 8.370 nan 0.000 0.478 86 G N 0.494 109.378 108.800 0.141 0.000 2.470 86 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.220 86 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.220 86 G C 1.327 176.306 174.900 0.132 0.000 1.121 86 G CA 0.520 45.751 45.100 0.218 0.000 0.766 86 G HN 0.095 nan 8.290 nan 0.000 0.553 87 M N -0.676 118.944 119.600 0.032 0.000 2.313 87 M HA 0.301 4.781 4.480 -0.001 0.000 0.273 87 M C -0.075 176.232 176.300 0.012 0.000 1.049 87 M CA -1.258 54.024 55.300 -0.031 0.000 1.004 87 M CB -0.290 32.211 32.600 -0.165 0.000 1.461 87 M HN 0.204 nan 8.290 nan 0.000 0.514 88 Y N 2.046 122.320 120.300 -0.044 0.000 2.804 88 Y HA 0.281 4.830 4.550 -0.001 0.000 0.338 88 Y C 1.342 177.239 175.900 -0.005 0.000 1.252 88 Y CA 1.748 59.830 58.100 -0.031 0.000 1.576 88 Y CB -0.005 38.444 38.460 -0.018 0.000 1.223 88 Y HN 0.667 nan 8.280 nan 0.000 0.536 89 G N 4.125 112.541 108.800 -0.641 0.000 2.199 89 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.254 89 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.254 89 G C 0.719 175.514 174.900 -0.175 0.000 0.982 89 G CA 0.454 45.255 45.100 -0.497 0.000 0.632 89 G HN 0.723 nan 8.290 nan 0.000 0.529 90 L N 0.822 121.988 121.223 -0.095 0.000 2.109 90 L HA 0.316 4.656 4.340 -0.001 0.000 0.207 90 L C 2.601 179.507 176.870 0.059 0.000 1.086 90 L CA 2.472 57.321 54.840 0.016 0.000 0.760 90 L CB -0.331 41.719 42.059 -0.015 0.000 0.910 90 L HN 0.264 nan 8.230 nan 0.000 0.437 91 R N 0.005 120.494 120.500 -0.018 0.000 2.189 91 R HA -0.017 4.323 4.340 -0.001 0.000 0.223 91 R C 1.899 178.228 176.300 0.048 0.000 1.092 91 R CA 1.087 57.192 56.100 0.009 0.000 0.989 91 R CB -0.432 29.849 30.300 -0.031 0.000 0.876 91 R HN 0.461 nan 8.270 nan 0.000 0.457 92 A N 0.306 123.131 122.820 0.008 0.000 2.070 92 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 92 A C 1.834 179.443 177.584 0.042 0.000 1.159 92 A CA 1.686 53.726 52.037 0.004 0.000 0.656 92 A CB -0.079 18.892 19.000 -0.049 0.000 0.800 92 A HN 0.256 nan 8.150 nan 0.000 0.453 93 V N -6.060 113.910 119.914 0.093 0.000 3.398 93 V HA 0.399 4.519 4.120 -0.001 0.000 0.298 93 V C 0.205 176.329 176.094 0.050 0.000 1.496 93 V CA -0.756 61.580 62.300 0.060 0.000 1.044 93 V CB -1.120 30.720 31.823 0.028 0.000 0.880 93 V HN 0.247 nan 8.190 nan 0.000 0.443 94 Y N 1.549 121.862 120.300 0.022 0.000 2.376 94 Y HA 0.706 5.256 4.550 -0.000 0.000 0.325 94 Y C -2.305 173.629 175.900 0.057 0.000 1.199 94 Y CA -2.538 55.586 58.100 0.041 0.000 1.206 94 Y CB 1.051 39.529 38.460 0.030 0.000 1.229 94 Y HN 0.046 nan 8.280 nan 0.000 0.480 95 P HA 0.158 nan 4.420 nan 0.000 0.271 95 P C -1.207 176.061 177.300 -0.054 0.000 1.216 95 P CA -0.365 62.839 63.100 0.173 0.000 0.776 95 P CB 0.491 32.313 31.700 0.204 0.000 0.881 96 K N 1.668 121.878 120.400 -0.315 0.000 2.480 96 K HA 0.393 4.713 4.320 -0.001 0.000 0.258 96 K C -1.301 175.203 176.600 -0.160 0.000 0.990 96 K CA -1.045 55.064 56.287 -0.297 0.000 0.857 96 K CB 0.897 33.072 32.500 -0.541 0.000 1.384 96 K HN 0.176 nan 8.250 nan 0.000 0.446 97 Y N 1.575 121.794 120.300 -0.136 0.000 2.496 97 Y HA 0.218 4.768 4.550 -0.001 0.000 0.334 97 Y C -0.868 174.990 175.900 -0.069 0.000 1.080 97 Y CA 0.104 58.163 58.100 -0.067 0.000 1.355 97 Y CB 0.772 39.207 38.460 -0.041 0.000 1.193 97 Y HN 0.283 nan 8.280 nan 0.000 0.523 98 V N 7.774 127.364 119.914 -0.540 0.000 2.328 98 V HA 0.103 4.222 4.120 -0.001 0.000 0.278 98 V C 0.849 176.675 176.094 -0.448 0.000 1.021 98 V CA -0.623 61.484 62.300 -0.321 0.000 0.838 98 V CB 1.207 32.944 31.823 -0.143 0.000 0.999 98 V HN 0.826 nan 8.190 nan 0.000 0.447 99 E N 3.211 123.309 120.200 -0.171 0.000 2.130 99 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 99 E C 2.213 178.784 176.600 -0.049 0.000 0.998 99 E CA 1.966 58.357 56.400 -0.016 0.000 0.806 99 E CB 0.052 29.813 29.700 0.103 0.000 0.738 99 E HN 0.898 nan 8.360 nan 0.000 0.459 100 S N -1.126 114.544 115.700 -0.051 0.000 2.481 100 S HA 0.048 4.518 4.470 -0.001 0.000 0.231 100 S C 1.865 176.437 174.600 -0.046 0.000 0.996 100 S CA 0.722 58.906 58.200 -0.026 0.000 0.942 100 S CB 0.292 63.486 63.200 -0.009 0.000 0.768 100 S HN 0.289 nan 8.310 nan 0.000 0.520 101 A N 0.650 123.408 122.820 -0.104 0.000 2.085 101 A HA 0.628 4.948 4.320 -0.001 0.000 0.208 101 A C 1.815 179.327 177.584 -0.120 0.000 1.191 101 A CA 0.546 52.524 52.037 -0.098 0.000 0.799 101 A CB -0.740 18.200 19.000 -0.101 0.000 0.877 101 A HN 1.477 nan 8.150 nan 0.000 0.473 102 G N -0.778 107.886 108.800 -0.226 0.000 2.143 102 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 102 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 102 G C 0.102 174.903 174.900 -0.164 0.000 0.991 102 G CA 0.870 45.903 45.100 -0.111 0.000 0.689 102 G HN 0.621 nan 8.290 nan 0.000 0.522 103 K N -0.999 119.138 120.400 -0.438 0.000 2.482 103 K HA 0.599 4.919 4.320 -0.001 0.000 0.257 103 K C 0.160 176.591 176.600 -0.282 0.000 0.969 103 K CA -1.028 55.152 56.287 -0.177 0.000 0.842 103 K CB 2.656 35.123 32.500 -0.055 0.000 1.359 103 K HN 0.034 nan 8.250 nan 0.000 0.441 104 V N 3.251 123.170 119.914 0.009 0.000 2.599 104 V HA 0.079 4.199 4.120 -0.001 0.000 0.300 104 V C 0.227 176.345 176.094 0.040 0.000 1.034 104 V CA 0.320 62.643 62.300 0.039 0.000 1.115 104 V CB 0.085 31.986 31.823 0.130 0.000 0.934 104 V HN 0.553 nan 8.190 nan 0.000 0.485 105 R N 2.539 123.069 120.500 0.051 0.000 2.803 105 R HA 0.553 4.893 4.340 -0.001 0.000 0.276 105 R C 0.026 176.489 176.300 0.273 0.000 0.978 105 R CA -0.574 55.613 56.100 0.145 0.000 0.939 105 R CB 2.054 32.440 30.300 0.143 0.000 1.179 105 R HN 0.817 nan 8.270 nan 0.000 0.472 106 T N -2.563 112.148 114.554 0.261 0.000 2.874 106 T HA 0.156 4.506 4.350 -0.001 0.000 0.281 106 T C 1.610 176.394 174.700 0.140 0.000 0.994 106 T CA -0.816 61.439 62.100 0.258 0.000 1.015 106 T CB 0.940 69.909 68.868 0.169 0.000 1.028 106 T HN 0.166 nan 8.240 nan 0.000 0.523 107 V N 1.433 121.325 119.914 -0.037 0.000 2.332 107 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 107 V C 2.722 178.706 176.094 -0.183 0.000 1.055 107 V CA 2.131 64.254 62.300 -0.295 0.000 1.038 107 V CB -1.165 30.488 31.823 -0.284 0.000 0.651 107 V HN 0.872 nan 8.190 nan 0.000 0.450 108 E N 0.079 120.159 120.200 -0.202 0.000 2.051 108 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 108 E C 2.312 178.814 176.600 -0.163 0.000 0.991 108 E CA 1.397 57.607 56.400 -0.317 0.000 0.799 108 E CB -0.357 28.808 29.700 -0.891 0.000 0.748 108 E HN 0.673 nan 8.360 nan 0.000 0.449 109 Q N -0.546 119.242 119.800 -0.021 0.000 2.096 109 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 109 Q C 2.080 178.100 176.000 0.033 0.000 0.982 109 Q CA 1.313 57.164 55.803 0.080 0.000 0.850 109 Q CB -0.142 28.687 28.738 0.152 0.000 0.901 109 Q HN 0.277 nan 8.270 nan 0.000 0.422 110 M N 0.227 119.836 119.600 0.015 0.000 2.086 110 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 110 M C 2.278 178.562 176.300 -0.026 0.000 1.067 110 M CA 1.482 56.784 55.300 0.003 0.000 1.116 110 M CB -0.954 31.630 32.600 -0.027 0.000 1.348 110 M HN 0.249 nan 8.290 nan 0.000 0.407 111 I N 0.521 121.061 120.570 -0.050 0.000 2.118 111 I HA -0.368 3.801 4.170 -0.001 0.000 0.241 111 I C 2.186 178.248 176.117 -0.092 0.000 1.070 111 I CA 1.351 62.624 61.300 -0.044 0.000 1.327 111 I CB -0.713 37.302 38.000 0.024 0.000 1.034 111 I HN 0.336 nan 8.210 nan 0.000 0.405 112 N N 0.842 119.503 118.700 -0.064 0.000 2.223 112 N HA -0.119 4.620 4.740 -0.001 0.000 0.185 112 N C 1.816 177.282 175.510 -0.073 0.000 1.016 112 N CA 1.499 54.500 53.050 -0.082 0.000 0.863 112 N CB -0.308 38.176 38.487 -0.004 0.000 0.983 112 N HN 0.392 nan 8.380 nan 0.000 0.429 113 A N 0.186 122.985 122.820 -0.036 0.000 1.902 113 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 113 A C 2.631 180.183 177.584 -0.053 0.000 1.181 113 A CA 1.276 53.295 52.037 -0.029 0.000 0.623 113 A CB -0.984 18.015 19.000 -0.002 0.000 0.818 113 A HN 0.441 nan 8.150 nan 0.000 0.443 114 C N -1.107 118.156 119.300 -0.061 0.000 2.425 114 C HA -0.050 4.409 4.460 -0.001 0.000 0.277 114 C C 2.873 177.780 174.990 -0.138 0.000 1.280 114 C CA 1.010 59.980 59.018 -0.080 0.000 1.744 114 C CB -1.323 26.384 27.740 -0.055 0.000 1.989 114 C HN 0.592 nan 8.230 nan 0.000 0.491 115 R N 0.698 121.081 120.500 -0.195 0.000 2.066 115 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 115 R C 2.349 178.538 176.300 -0.186 0.000 1.131 115 R CA 2.101 58.040 56.100 -0.268 0.000 0.955 115 R CB -0.703 29.336 30.300 -0.436 0.000 0.851 115 R HN 0.732 nan 8.270 nan 0.000 0.432 116 T N -2.216 112.257 114.554 -0.136 0.000 2.978 116 T HA -0.049 4.301 4.350 -0.001 0.000 0.262 116 T C 1.890 176.547 174.700 -0.072 0.000 1.063 116 T CA 1.172 63.217 62.100 -0.093 0.000 1.140 116 T CB 0.038 68.868 68.868 -0.063 0.000 0.886 116 T HN 0.226 nan 8.240 nan 0.000 0.470 117 S N 0.113 115.773 115.700 -0.068 0.000 2.539 117 S HA 0.321 4.790 4.470 -0.001 0.000 0.221 117 S C 1.729 176.295 174.600 -0.058 0.000 0.987 117 S CA -0.724 57.444 58.200 -0.052 0.000 0.929 117 S CB 0.036 63.214 63.200 -0.038 0.000 0.832 117 S HN 0.497 nan 8.310 nan 0.000 0.492 118 R N -0.575 119.880 120.500 -0.075 0.000 2.513 118 R HA 0.463 4.802 4.340 -0.001 0.000 0.245 118 R C 1.386 177.630 176.300 -0.094 0.000 0.908 118 R CA 0.288 56.340 56.100 -0.081 0.000 1.023 118 R CB 0.126 30.375 30.300 -0.086 0.000 1.338 118 R HN 0.384 nan 8.270 nan 0.000 0.575 119 M N -0.596 118.939 119.600 -0.108 0.000 2.379 119 M HA 0.255 4.735 4.480 -0.001 0.000 0.265 119 M C 0.606 176.847 176.300 -0.098 0.000 1.095 119 M CA 0.378 55.608 55.300 -0.116 0.000 1.075 119 M CB 1.364 33.870 32.600 -0.157 0.000 1.443 119 M HN 0.276 nan 8.290 nan 0.000 0.519 120 G N 2.371 111.116 108.800 -0.091 0.000 2.338 120 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.296 120 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.296 120 G C -0.175 174.677 174.900 -0.082 0.000 1.040 120 G CA 0.322 45.378 45.100 -0.073 0.000 1.004 120 G HN 0.657 nan 8.290 nan 0.000 0.509 121 A N -0.116 122.635 122.820 -0.115 0.000 2.374 121 A HA 0.956 5.276 4.320 -0.001 0.000 0.317 121 A C -2.234 175.265 177.584 -0.142 0.000 1.094 121 A CA -1.752 50.206 52.037 -0.132 0.000 0.765 121 A CB 1.715 20.598 19.000 -0.195 0.000 1.268 121 A HN 0.142 nan 8.150 nan 0.000 0.438 122 P HA 0.130 nan 4.420 nan 0.000 0.269 122 P C -0.309 176.908 177.300 -0.138 0.000 1.209 122 P CA 0.034 63.090 63.100 -0.073 0.000 0.776 122 P CB 0.407 32.100 31.700 -0.011 0.000 0.876 123 E N 1.229 121.382 120.200 -0.078 0.000 2.415 123 E HA -0.017 4.332 4.350 -0.001 0.000 0.262 123 E C -0.405 176.229 176.600 0.055 0.000 1.038 123 E CA 0.262 56.623 56.400 -0.065 0.000 0.921 123 E CB 0.343 30.054 29.700 0.018 0.000 0.950 123 E HN 0.391 nan 8.360 nan 0.000 0.438 124 W N 1.974 123.277 121.300 0.004 0.000 2.365 124 W HA 0.111 4.771 4.660 -0.001 0.000 0.316 124 W C -0.059 176.471 176.519 0.018 0.000 1.164 124 W CA -0.901 56.445 57.345 0.001 0.000 1.204 124 W CB 0.372 29.819 29.460 -0.022 0.000 1.213 124 W HN 0.381 nan 8.180 nan 0.000 0.539 125 D N 2.006 122.560 120.400 0.257 0.000 2.662 125 D HA -0.204 4.435 4.640 -0.001 0.000 0.233 125 D C 1.038 177.445 176.300 0.178 0.000 1.129 125 D CA 0.674 54.783 54.000 0.183 0.000 0.851 125 D CB 0.422 41.292 40.800 0.118 0.000 1.152 125 D HN 0.377 nan 8.370 nan 0.000 0.507 126 Y N 3.011 123.362 120.300 0.086 0.000 2.151 126 Y HA -0.237 4.312 4.550 -0.001 0.000 0.284 126 Y C 1.931 177.844 175.900 0.021 0.000 1.166 126 Y CA 1.736 59.871 58.100 0.059 0.000 1.163 126 Y CB 0.059 38.553 38.460 0.057 0.000 0.974 126 Y HN 0.548 nan 8.280 nan 0.000 0.511 127 I N -2.104 118.598 120.570 0.221 0.000 3.974 127 I HA 0.469 4.638 4.170 -0.001 0.000 0.334 127 I C 1.063 177.188 176.117 0.012 0.000 1.437 127 I CA -0.126 61.239 61.300 0.107 0.000 1.113 127 I CB -0.472 37.623 38.000 0.158 0.000 1.063 127 I HN 0.044 nan 8.210 nan 0.000 0.400 128 G N 2.665 111.464 108.800 -0.002 0.000 2.684 128 G HA2 0.229 4.189 3.960 -0.001 0.000 0.255 128 G HA3 0.229 4.189 3.960 -0.001 0.000 0.255 128 G C -1.311 173.495 174.900 -0.156 0.000 1.219 128 G CA -0.598 44.465 45.100 -0.062 0.000 0.901 128 G HN 0.121 nan 8.290 nan 0.000 0.548 129 P HA -0.109 nan 4.420 nan 0.000 0.216 129 P C 0.881 177.974 177.300 -0.345 0.000 1.153 129 P CA 1.242 64.184 63.100 -0.263 0.000 0.848 129 P CB 0.245 31.816 31.700 -0.214 0.000 0.787 130 D N -0.311 119.810 120.400 -0.466 0.000 2.104 130 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 130 D C 1.993 177.709 176.300 -0.974 0.000 0.994 130 D CA 1.367 54.846 54.000 -0.869 0.000 0.830 130 D CB -0.422 39.522 40.800 -1.427 0.000 0.959 130 D HN 0.112 nan 8.370 nan 0.000 0.452 131 M N 0.751 119.955 119.600 -0.659 0.000 2.175 131 M HA -0.080 4.399 4.480 -0.001 0.000 0.264 131 M C 1.941 178.110 176.300 -0.220 0.000 1.063 131 M CA 1.502 56.627 55.300 -0.292 0.000 1.119 131 M CB -0.461 32.094 32.600 -0.075 0.000 1.377 131 M HN -0.189 nan 8.290 nan 0.000 0.415 132 T N 0.292 114.709 114.554 -0.228 0.000 2.942 132 T HA 0.123 4.472 4.350 -0.001 0.000 0.265 132 T C 1.838 176.446 174.700 -0.153 0.000 1.062 132 T CA 1.143 63.142 62.100 -0.169 0.000 1.139 132 T CB -0.565 68.201 68.868 -0.169 0.000 0.883 132 T HN 0.509 nan 8.240 nan 0.000 0.468 133 A N 1.319 124.023 122.820 -0.193 0.000 1.930 133 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 133 A C 2.201 179.746 177.584 -0.064 0.000 1.175 133 A CA 1.515 53.494 52.037 -0.098 0.000 0.627 133 A CB -0.530 18.420 19.000 -0.083 0.000 0.815 133 A HN 0.397 nan 8.150 nan 0.000 0.443 134 M N -0.466 119.072 119.600 -0.103 0.000 2.193 134 M HA 0.022 4.501 4.480 -0.001 0.000 0.265 134 M C 1.827 178.133 176.300 0.011 0.000 1.071 134 M CA 1.479 56.784 55.300 0.008 0.000 1.140 134 M CB -0.500 32.169 32.600 0.115 0.000 1.369 134 M HN 0.068 nan 8.290 nan 0.000 0.423 135 V N 0.735 120.632 119.914 -0.028 0.000 2.469 135 V HA -0.242 3.877 4.120 -0.001 0.000 0.251 135 V C 2.521 178.590 176.094 -0.042 0.000 1.064 135 V CA 1.760 64.032 62.300 -0.046 0.000 1.066 135 V CB -1.678 30.099 31.823 -0.076 0.000 0.667 135 V HN 0.623 nan 8.190 nan 0.000 0.461 136 A N -0.260 122.539 122.820 -0.036 0.000 1.930 136 A HA -0.093 4.227 4.320 -0.001 0.000 0.215 136 A C 2.099 179.662 177.584 -0.036 0.000 1.176 136 A CA 1.532 53.555 52.037 -0.024 0.000 0.632 136 A CB -0.459 18.542 19.000 0.001 0.000 0.819 136 A HN 0.450 nan 8.150 nan 0.000 0.445 137 L N 0.315 121.514 121.223 -0.040 0.000 2.013 137 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 137 L C 2.162 178.958 176.870 -0.123 0.000 1.073 137 L CA 1.968 56.761 54.840 -0.079 0.000 0.753 137 L CB -0.504 41.508 42.059 -0.078 0.000 0.890 137 L HN 0.431 nan 8.230 nan 0.000 0.432 138 I N -0.452 120.051 120.570 -0.111 0.000 2.179 138 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 138 I C 2.628 178.683 176.117 -0.103 0.000 1.088 138 I CA 1.134 62.355 61.300 -0.131 0.000 1.357 138 I CB -0.718 37.221 38.000 -0.102 0.000 1.051 138 I HN 0.416 nan 8.210 nan 0.000 0.409 139 A N 1.113 123.889 122.820 -0.073 0.000 1.851 139 A HA -0.297 4.022 4.320 -0.001 0.000 0.216 139 A C 2.527 180.072 177.584 -0.064 0.000 1.195 139 A CA 2.769 54.773 52.037 -0.055 0.000 0.622 139 A CB -1.227 17.754 19.000 -0.030 0.000 0.831 139 A HN 0.531 nan 8.150 nan 0.000 0.444 140 S N 0.205 115.865 115.700 -0.067 0.000 2.392 140 S HA -0.209 4.261 4.470 -0.001 0.000 0.232 140 S C 1.670 176.227 174.600 -0.071 0.000 1.041 140 S CA 1.993 60.150 58.200 -0.071 0.000 1.026 140 S CB -1.583 61.572 63.200 -0.075 0.000 0.845 140 S HN 1.328 nan 8.310 nan 0.000 0.465 141 V N -1.360 118.507 119.914 -0.079 0.000 3.510 141 V HA 0.313 4.433 4.120 -0.001 0.000 0.270 141 V C 1.321 177.410 176.094 -0.008 0.000 1.201 141 V CA 1.118 63.391 62.300 -0.046 0.000 1.166 141 V CB -0.511 31.271 31.823 -0.069 0.000 0.825 141 V HN 0.449 nan 8.190 nan 0.000 0.484 142 S N -0.396 115.268 115.700 -0.059 0.000 2.629 142 S HA 0.376 4.845 4.470 -0.001 0.000 0.236 142 S C 0.649 175.202 174.600 -0.078 0.000 1.010 142 S CA -0.593 57.545 58.200 -0.102 0.000 0.981 142 S CB 0.032 63.142 63.200 -0.151 0.000 0.919 142 S HN 0.608 nan 8.310 nan 0.000 0.514 143 R N 0.968 121.433 120.500 -0.058 0.000 2.538 143 R HA 0.334 4.673 4.340 -0.001 0.000 0.282 143 R C 1.395 177.662 176.300 -0.055 0.000 1.009 143 R CA 1.037 57.100 56.100 -0.062 0.000 1.063 143 R CB 0.053 30.311 30.300 -0.071 0.000 0.945 143 R HN 0.374 nan 8.270 nan 0.000 0.414 144 G N 2.144 110.907 108.800 -0.062 0.000 2.339 144 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.209 144 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.209 144 G C 0.164 175.036 174.900 -0.046 0.000 1.015 144 G CA -0.419 44.649 45.100 -0.054 0.000 0.635 144 G HN 0.474 nan 8.290 nan 0.000 0.499 145 M N 3.637 123.202 119.600 -0.057 0.000 2.211 145 M HA 0.354 4.834 4.480 -0.001 0.000 0.356 145 M C -2.118 174.150 176.300 -0.054 0.000 1.216 145 M CA -1.514 53.746 55.300 -0.067 0.000 1.134 145 M CB 0.753 33.274 32.600 -0.132 0.000 1.564 145 M HN 0.057 nan 8.290 nan 0.000 0.463 146 P HA 0.062 nan 4.420 nan 0.000 0.265 146 P C -0.364 176.923 177.300 -0.023 0.000 1.222 146 P CA -0.139 62.946 63.100 -0.025 0.000 0.767 146 P CB 0.181 31.870 31.700 -0.018 0.000 0.801 147 V N 4.101 124.009 119.914 -0.010 0.000 2.678 147 V HA -0.103 4.016 4.120 -0.001 0.000 0.304 147 V C 1.067 177.164 176.094 0.006 0.000 1.086 147 V CA 1.346 63.649 62.300 0.005 0.000 1.246 147 V CB -0.701 31.135 31.823 0.022 0.000 0.861 147 V HN 0.624 nan 8.190 nan 0.000 0.491 148 S N 2.800 118.502 115.700 0.004 0.000 2.512 148 S HA 0.237 4.707 4.470 -0.001 0.000 0.161 148 S C -0.431 174.164 174.600 -0.008 0.000 1.383 148 S CA -0.577 57.621 58.200 -0.004 0.000 1.248 148 S CB 0.977 64.168 63.200 -0.015 0.000 1.488 148 S HN 0.748 nan 8.310 nan 0.000 0.382 149 V N 0.596 120.512 119.914 0.003 0.000 2.488 149 V HA 0.811 4.931 4.120 -0.001 0.000 0.277 149 V C 0.660 176.726 176.094 -0.047 0.000 1.046 149 V CA -0.976 61.321 62.300 -0.004 0.000 0.986 149 V CB 0.092 31.939 31.823 0.040 0.000 0.989 149 V HN 0.622 nan 8.190 nan 0.000 0.475 150 A N 5.108 127.891 122.820 -0.062 0.000 2.511 150 A HA 0.520 4.839 4.320 -0.001 0.000 0.242 150 A C 0.803 178.295 177.584 -0.154 0.000 1.069 150 A CA 0.263 52.238 52.037 -0.103 0.000 0.763 150 A CB -0.132 18.821 19.000 -0.079 0.000 1.001 150 A HN 1.596 nan 8.150 nan 0.000 0.498 151 I N -1.398 118.990 120.570 -0.304 0.000 4.154 151 I HA 0.282 4.451 4.170 -0.001 0.000 0.334 151 I C -0.034 175.801 176.117 -0.470 0.000 1.371 151 I CA -0.218 60.737 61.300 -0.575 0.000 1.110 151 I CB 0.037 37.267 38.000 -1.283 0.000 1.085 151 I HN 0.586 nan 8.210 nan 0.000 0.398 152 D N 0.994 121.224 120.400 -0.283 0.000 2.720 152 D HA 0.597 5.236 4.640 -0.001 0.000 0.232 152 D C 0.933 177.154 176.300 -0.133 0.000 1.173 152 D CA 0.220 54.099 54.000 -0.202 0.000 1.082 152 D CB -0.073 40.611 40.800 -0.194 0.000 1.235 152 D HN 0.129 nan 8.370 nan 0.000 0.636 153 G N 0.299 109.026 108.800 -0.121 0.000 2.594 153 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.297 153 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.297 153 G C -1.376 173.428 174.900 -0.160 0.000 1.273 153 G CA 0.663 45.684 45.100 -0.132 0.000 0.974 153 G HN 0.681 nan 8.290 nan 0.000 0.552 154 P HA 0.147 nan 4.420 nan 0.000 0.234 154 P C 1.352 178.534 177.300 -0.197 0.000 1.167 154 P CA 1.941 64.788 63.100 -0.421 0.000 0.763 154 P CB -0.162 30.892 31.700 -1.077 0.000 0.835 155 A N 0.090 122.872 122.820 -0.063 0.000 2.132 155 A HA -0.080 4.239 4.320 -0.001 0.000 0.213 155 A C 2.389 180.036 177.584 0.106 0.000 1.154 155 A CA 0.584 52.669 52.037 0.080 0.000 0.753 155 A CB -0.906 18.136 19.000 0.070 0.000 0.826 155 A HN 0.191 nan 8.150 nan 0.000 0.469 156 Q N 0.886 120.714 119.800 0.046 0.000 2.135 156 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 156 Q C 1.937 178.049 176.000 0.186 0.000 0.981 156 Q CA 2.306 58.169 55.803 0.100 0.000 0.856 156 Q CB -0.200 28.550 28.738 0.020 0.000 0.902 156 Q HN 0.705 nan 8.270 nan 0.000 0.425 157 S N -1.662 114.108 115.700 0.116 0.000 2.496 157 S HA 0.005 4.475 4.470 -0.001 0.000 0.224 157 S C 1.719 176.379 174.600 0.100 0.000 0.996 157 S CA 0.777 59.035 58.200 0.097 0.000 0.927 157 S CB 0.023 63.257 63.200 0.056 0.000 0.774 157 S HN 0.327 nan 8.310 nan 0.000 0.524 158 T N 0.763 115.398 114.554 0.136 0.000 2.809 158 T HA -0.022 4.327 4.350 -0.001 0.000 0.260 158 T C 1.134 175.927 174.700 0.155 0.000 1.039 158 T CA 1.059 63.237 62.100 0.130 0.000 1.141 158 T CB -0.483 68.480 68.868 0.158 0.000 0.869 158 T HN 0.668 nan 8.240 nan 0.000 0.437 159 W N 2.551 123.872 121.300 0.036 0.000 2.321 159 W HA -0.149 4.511 4.660 -0.000 0.000 0.306 159 W C 1.955 178.472 176.519 -0.004 0.000 1.217 159 W CA 1.366 58.742 57.345 0.052 0.000 1.257 159 W CB -0.161 29.315 29.460 0.026 0.000 1.145 159 W HN 0.340 nan 8.180 nan 0.000 0.509 160 E N -0.240 119.981 120.200 0.035 0.000 2.208 160 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 160 E C 2.018 178.465 176.600 -0.254 0.000 0.988 160 E CA 1.044 57.321 56.400 -0.206 0.000 0.828 160 E CB -0.312 29.402 29.700 0.024 0.000 0.763 160 E HN 0.319 nan 8.360 nan 0.000 0.478 161 K N 1.025 121.340 120.400 -0.142 0.000 2.001 161 K HA -0.107 4.212 4.320 -0.001 0.000 0.208 161 K C 2.296 178.782 176.600 -0.189 0.000 1.048 161 K CA 1.337 57.544 56.287 -0.133 0.000 0.932 161 K CB -0.342 32.114 32.500 -0.073 0.000 0.715 161 K HN 0.132 nan 8.250 nan 0.000 0.437 162 G N 1.540 110.234 108.800 -0.177 0.000 2.513 162 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.219 162 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.219 162 G C 1.564 176.163 174.900 -0.503 0.000 1.160 162 G CA 1.300 46.293 45.100 -0.179 0.000 0.767 162 G HN 0.405 nan 8.290 nan 0.000 0.571 163 R N 0.580 120.451 120.500 -1.049 0.000 2.096 163 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 163 R C 2.404 178.391 176.300 -0.523 0.000 1.127 163 R CA 1.802 56.957 56.100 -1.574 0.000 0.968 163 R CB -0.386 28.918 30.300 -1.660 0.000 0.861 163 R HN 0.534 nan 8.270 nan 0.000 0.440 164 E N 0.508 120.515 120.200 -0.322 0.000 2.106 164 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 164 E C 1.951 178.532 176.600 -0.033 0.000 0.984 164 E CA 1.247 57.577 56.400 -0.118 0.000 0.806 164 E CB -0.063 29.571 29.700 -0.110 0.000 0.750 164 E HN 0.481 nan 8.360 nan 0.000 0.458 165 I N 0.353 120.902 120.570 -0.034 0.000 2.286 165 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 165 I C 2.260 178.434 176.117 0.096 0.000 1.115 165 I CA 1.035 62.395 61.300 0.100 0.000 1.392 165 I CB -0.347 37.707 38.000 0.090 0.000 1.065 165 I HN 0.222 nan 8.210 nan 0.000 0.418 166 Y N 0.256 120.481 120.300 -0.126 0.000 2.352 166 Y HA -0.223 4.326 4.550 -0.001 0.000 0.292 166 Y C 1.458 177.157 175.900 -0.335 0.000 1.136 166 Y CA 1.522 59.500 58.100 -0.203 0.000 1.227 166 Y CB 0.012 38.349 38.460 -0.205 0.000 0.991 166 Y HN 0.125 nan 8.280 nan 0.000 0.545 167 Y N -0.964 119.339 120.300 0.005 0.000 2.555 167 Y HA 0.244 4.794 4.550 -0.001 0.000 0.259 167 Y C 0.353 176.175 175.900 -0.130 0.000 1.179 167 Y CA -0.329 57.746 58.100 -0.042 0.000 1.230 167 Y CB 0.177 38.632 38.460 -0.007 0.000 1.146 167 Y HN -0.265 nan 8.280 nan 0.000 0.526 168 T N 2.172 116.657 114.554 -0.115 0.000 2.771 168 T HA 0.312 4.662 4.350 -0.001 0.000 0.291 168 T C 0.251 174.639 174.700 -0.521 0.000 0.954 168 T CA -0.730 61.169 62.100 -0.335 0.000 1.045 168 T CB 0.512 69.074 68.868 -0.510 0.000 0.917 168 T HN 0.122 nan 8.240 nan 0.000 0.484 169 R N 2.480 122.747 120.500 -0.388 0.000 2.489 169 R HA 0.319 4.659 4.340 -0.001 0.000 0.287 169 R C -0.840 175.172 176.300 -0.479 0.000 1.053 169 R CA 0.002 55.914 56.100 -0.313 0.000 1.036 169 R CB 0.338 30.544 30.300 -0.156 0.000 0.966 169 R HN 0.558 nan 8.270 nan 0.000 0.432 170 Y N 0.154 120.427 120.300 -0.045 0.000 2.630 170 Y HA 0.539 5.088 4.550 -0.001 0.000 0.337 170 Y C 0.890 176.755 175.900 -0.057 0.000 1.051 170 Y CA -0.250 57.816 58.100 -0.057 0.000 1.121 170 Y CB 2.013 40.427 38.460 -0.077 0.000 1.299 170 Y HN 0.877 nan 8.280 nan 0.000 0.498 171 G N 0.831 109.712 108.800 0.135 0.000 2.814 171 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.677 171 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.677 171 G C 0.227 175.139 174.900 0.020 0.000 1.429 171 G CA 0.087 45.215 45.100 0.047 0.000 0.868 171 G HN 0.773 nan 8.290 nan 0.000 0.553 172 Q N -0.769 119.034 119.800 0.004 0.000 2.369 172 Q HA 0.148 4.487 4.340 -0.001 0.000 0.206 172 Q C 2.510 178.507 176.000 -0.005 0.000 0.963 172 Q CA 1.167 56.969 55.803 -0.003 0.000 0.894 172 Q CB -0.162 28.572 28.738 -0.007 0.000 0.965 172 Q HN 0.624 nan 8.270 nan 0.000 0.475 173 L N 0.065 121.285 121.223 -0.004 0.000 2.478 173 L HA -0.018 4.322 4.340 -0.001 0.000 0.223 173 L C 0.226 177.090 176.870 -0.011 0.000 1.140 173 L CA 0.217 55.051 54.840 -0.010 0.000 0.842 173 L CB -0.202 41.850 42.059 -0.012 0.000 0.953 173 L HN 0.263 nan 8.230 nan 0.000 0.452 174 D N 0.912 121.308 120.400 -0.006 0.000 2.812 174 D HA -0.192 4.447 4.640 -0.001 0.000 0.237 174 D C -0.773 175.510 176.300 -0.029 0.000 1.162 174 D CA 0.623 54.612 54.000 -0.019 0.000 0.740 174 D CB -0.870 39.917 40.800 -0.022 0.000 1.000 174 D HN 0.139 nan 8.370 nan 0.000 0.416 175 L N 0.496 121.705 121.223 -0.024 0.000 2.401 175 L HA 0.605 4.944 4.340 -0.001 0.000 0.266 175 L C 0.565 177.403 176.870 -0.053 0.000 0.991 175 L CA -0.802 54.017 54.840 -0.035 0.000 0.818 175 L CB 2.087 44.129 42.059 -0.028 0.000 1.321 175 L HN 0.222 nan 8.230 nan 0.000 0.413 176 S N -0.748 114.898 115.700 -0.090 0.000 2.718 176 S HA 0.286 4.755 4.470 -0.001 0.000 0.300 176 S C 1.025 175.489 174.600 -0.226 0.000 1.117 176 S CA -0.826 57.282 58.200 -0.153 0.000 1.002 176 S CB 1.485 64.575 63.200 -0.183 0.000 1.092 176 S HN 0.712 nan 8.310 nan 0.000 0.542 177 C N 0.773 119.823 119.300 -0.417 0.000 2.396 177 C HA -0.074 4.385 4.460 -0.001 0.000 0.277 177 C C 3.065 177.757 174.990 -0.496 0.000 1.231 177 C CA 1.298 59.957 59.018 -0.600 0.000 1.775 177 C CB -2.121 24.753 27.740 -1.443 0.000 2.036 177 C HN 0.979 nan 8.230 nan 0.000 0.484 178 A N 0.367 122.857 122.820 -0.551 0.000 1.970 178 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 178 A C 2.206 179.812 177.584 0.037 0.000 1.170 178 A CA 1.686 53.654 52.037 -0.115 0.000 0.645 178 A CB -0.650 18.299 19.000 -0.084 0.000 0.816 178 A HN 0.536 nan 8.150 nan 0.000 0.447 179 S N -0.524 115.167 115.700 -0.015 0.000 2.368 179 S HA -0.271 4.198 4.470 -0.001 0.000 0.226 179 S C 1.941 176.607 174.600 0.110 0.000 1.044 179 S CA 1.808 60.040 58.200 0.054 0.000 1.062 179 S CB -0.685 62.521 63.200 0.009 0.000 0.931 179 S HN 0.751 nan 8.310 nan 0.000 0.440 180 C N 0.168 119.459 119.300 -0.015 0.000 2.602 180 C HA 0.114 4.574 4.460 -0.001 0.000 0.282 180 C C 2.512 177.490 174.990 -0.019 0.000 1.313 180 C CA 0.062 59.033 59.018 -0.078 0.000 1.699 180 C CB -1.289 26.253 27.740 -0.331 0.000 2.124 180 C HN 0.621 nan 8.230 nan 0.000 0.509 181 H N 0.188 119.332 119.070 0.122 0.000 2.502 181 H HA -0.009 4.547 4.556 -0.001 0.000 0.283 181 H C 2.058 177.575 175.328 0.314 0.000 1.015 181 H CA 1.288 57.437 56.048 0.168 0.000 1.298 181 H CB -0.024 29.820 29.762 0.138 0.000 1.411 181 H HN 0.659 nan 8.280 nan 0.000 0.556 182 E N 0.654 121.139 120.200 0.474 0.000 2.110 182 E HA -0.045 4.304 4.350 -0.001 0.000 0.193 182 E C 1.839 178.750 176.600 0.518 0.000 0.950 182 E CA -0.037 56.736 56.400 0.622 0.000 0.840 182 E CB 0.447 30.460 29.700 0.523 0.000 0.809 182 E HN 0.322 nan 8.360 nan 0.000 0.465 183 Q N -0.833 119.096 119.800 0.215 0.000 2.119 183 Q HA -0.130 4.209 4.340 -0.001 0.000 0.201 183 Q C 0.496 176.237 176.000 -0.432 0.000 0.972 183 Q CA 1.163 56.871 55.803 -0.158 0.000 0.847 183 Q CB 0.208 28.726 28.738 -0.367 0.000 0.903 183 Q HN 0.366 nan 8.270 nan 0.000 0.433 184 Y N -0.868 119.460 120.300 0.046 0.000 2.719 184 Y HA 0.155 4.704 4.550 -0.001 0.000 0.251 184 Y C -0.268 175.667 175.900 0.059 0.000 1.159 184 Y CA -1.426 56.584 58.100 -0.150 0.000 1.166 184 Y CB 0.175 38.475 38.460 -0.267 0.000 1.219 184 Y HN 0.025 nan 8.280 nan 0.000 0.551 185 F N -0.965 119.102 119.950 0.196 0.000 2.506 185 F HA 0.349 4.876 4.527 -0.000 0.000 0.351 185 F C 0.951 176.921 175.800 0.283 0.000 1.136 185 F CA -0.692 57.368 58.000 0.100 0.000 1.298 185 F CB 0.575 39.548 39.000 -0.044 0.000 1.145 185 F HN 0.086 nan 8.300 nan 0.000 0.593 186 D N -0.285 120.277 120.400 0.270 0.000 2.911 186 D HA -0.239 4.400 4.640 -0.001 0.000 0.199 186 D C -0.050 176.396 176.300 0.243 0.000 1.041 186 D CA 1.470 55.663 54.000 0.321 0.000 1.013 186 D CB -1.489 39.358 40.800 0.078 0.000 1.093 186 D HN 0.847 nan 8.370 nan 0.000 0.431 187 H N -1.467 117.697 119.070 0.157 0.000 2.497 187 H HA 0.549 5.104 4.556 -0.001 0.000 0.348 187 H C -0.207 175.199 175.328 0.130 0.000 1.335 187 H CA 0.104 56.262 56.048 0.183 0.000 1.395 187 H CB 0.378 30.235 29.762 0.160 0.000 1.658 187 H HN -0.075 nan 8.280 nan 0.000 0.613 188 Y N 0.016 120.442 120.300 0.210 0.000 2.335 188 Y HA 0.317 4.867 4.550 -0.001 0.000 0.338 188 Y C -0.153 175.785 175.900 0.063 0.000 0.977 188 Y CA -0.476 57.698 58.100 0.123 0.000 1.114 188 Y CB 0.935 39.418 38.460 0.038 0.000 1.182 188 Y HN 0.298 nan 8.280 nan 0.000 0.463 189 I N 5.460 126.111 120.570 0.135 0.000 2.297 189 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 189 I C 0.582 176.766 176.117 0.112 0.000 1.033 189 I CA -0.333 61.011 61.300 0.074 0.000 1.253 189 I CB 0.937 38.937 38.000 0.001 0.000 1.396 189 I HN 0.775 nan 8.210 nan 0.000 0.476 190 R N 5.299 125.859 120.500 0.099 0.000 3.793 190 R HA -0.346 3.994 4.340 -0.001 0.000 0.464 190 R C 1.390 177.787 176.300 0.162 0.000 0.241 190 R CA 2.327 58.481 56.100 0.089 0.000 1.464 190 R CB -1.406 28.927 30.300 0.055 0.000 0.954 190 R HN 0.723 nan 8.270 nan 0.000 0.583 191 A N 0.150 123.057 122.820 0.144 0.000 2.067 191 A HA 0.091 4.411 4.320 -0.001 0.000 0.217 191 A C -0.100 177.678 177.584 0.324 0.000 1.156 191 A CA 1.163 53.315 52.037 0.192 0.000 0.683 191 A CB -0.220 18.845 19.000 0.109 0.000 0.808 191 A HN 0.485 nan 8.150 nan 0.000 0.455 192 D N 0.445 120.975 120.400 0.216 0.000 2.383 192 D HA 0.087 4.727 4.640 -0.001 0.000 0.252 192 D C -0.431 175.846 176.300 -0.039 0.000 1.166 192 D CA 0.292 54.361 54.000 0.116 0.000 0.879 192 D CB 0.203 41.038 40.800 0.058 0.000 1.164 192 D HN 0.529 nan 8.370 nan 0.000 0.462 193 H N 2.948 121.800 119.070 -0.364 0.000 2.723 193 H HA 0.210 4.766 4.556 -0.001 0.000 0.294 193 H C 0.099 175.236 175.328 -0.318 0.000 1.079 193 H CA -0.820 54.772 56.048 -0.760 0.000 1.411 193 H CB 0.648 30.080 29.762 -0.549 0.000 1.439 193 H HN 0.237 nan 8.280 nan 0.000 0.474 194 L N 5.497 126.613 121.223 -0.179 0.000 2.433 194 L HA 0.008 4.348 4.340 -0.001 0.000 0.275 194 L C 0.771 177.288 176.870 -0.588 0.000 1.128 194 L CA -0.096 54.624 54.840 -0.200 0.000 0.875 194 L CB 0.613 42.653 42.059 -0.031 0.000 1.171 194 L HN 0.682 nan 8.230 nan 0.000 0.463 195 S N 2.528 117.786 115.700 -0.736 0.000 2.694 195 S HA 0.198 4.668 4.470 -0.001 0.000 0.278 195 S C 0.490 174.813 174.600 -0.461 0.000 1.152 195 S CA -0.698 56.627 58.200 -1.460 0.000 1.010 195 S CB 1.033 63.666 63.200 -0.946 0.000 1.104 195 S HN 0.653 nan 8.310 nan 0.000 0.547 196 Q N -0.116 119.409 119.800 -0.458 0.000 2.415 196 Q HA 0.246 4.585 4.340 -0.001 0.000 0.206 196 Q C 1.006 176.855 176.000 -0.252 0.000 0.946 196 Q CA 0.300 55.957 55.803 -0.245 0.000 0.951 196 Q CB -0.278 28.212 28.738 -0.413 0.000 1.026 196 Q HN 1.138 nan 8.270 nan 0.000 0.510 197 G N 1.521 110.011 108.800 -0.518 0.000 2.249 197 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.273 197 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.273 197 G C -0.087 174.691 174.900 -0.204 0.000 1.036 197 G CA -0.098 44.574 45.100 -0.714 0.000 0.824 197 G HN 0.226 nan 8.290 nan 0.000 0.504 198 Q N -0.678 119.076 119.800 -0.077 0.000 2.421 198 Q HA 0.383 4.723 4.340 -0.001 0.000 0.255 198 Q C 1.787 177.865 176.000 0.131 0.000 1.013 198 Q CA 0.540 56.360 55.803 0.028 0.000 0.895 198 Q CB 0.713 29.483 28.738 0.055 0.000 1.271 198 Q HN 0.942 nan 8.270 nan 0.000 0.460 199 I N -1.274 119.370 120.570 0.123 0.000 3.974 199 I HA 0.091 4.261 4.170 -0.001 0.000 0.334 199 I C 1.131 177.410 176.117 0.271 0.000 1.437 199 I CA -0.278 61.141 61.300 0.197 0.000 1.113 199 I CB -0.091 37.846 38.000 -0.106 0.000 1.063 199 I HN 0.397 nan 8.210 nan 0.000 0.400 200 N N 2.441 121.247 118.700 0.177 0.000 2.513 200 N HA -0.129 4.610 4.740 -0.001 0.000 0.187 200 N C 1.311 176.895 175.510 0.122 0.000 1.056 200 N CA 1.472 54.596 53.050 0.123 0.000 0.907 200 N CB -0.322 38.212 38.487 0.077 0.000 0.954 200 N HN 0.531 nan 8.380 nan 0.000 0.445 201 G N -1.177 107.726 108.800 0.172 0.000 3.277 201 G HA2 0.227 4.187 3.960 -0.001 0.000 0.243 201 G HA3 0.227 4.187 3.960 -0.001 0.000 0.243 201 G C -0.314 174.559 174.900 -0.044 0.000 1.107 201 G CA -0.495 44.637 45.100 0.053 0.000 0.771 201 G HN 0.087 nan 8.290 nan 0.000 0.544 202 F N 0.900 120.845 119.950 -0.008 0.000 2.382 202 F HA 0.419 4.945 4.527 -0.001 0.000 0.331 202 F C -1.872 173.908 175.800 -0.034 0.000 1.121 202 F CA -2.470 55.513 58.000 -0.028 0.000 1.183 202 F CB 1.199 40.162 39.000 -0.062 0.000 1.207 202 F HN -0.154 nan 8.300 nan 0.000 0.555 203 P HA 0.104 nan 4.420 nan 0.000 0.271 203 P C -1.013 176.124 177.300 -0.271 0.000 1.216 203 P CA -0.322 62.778 63.100 0.001 0.000 0.771 203 P CB 0.613 32.310 31.700 -0.005 0.000 0.864 204 S N 2.866 118.168 115.700 -0.663 0.000 2.537 204 S HA 0.304 4.774 4.470 -0.001 0.000 0.275 204 S C -0.774 173.700 174.600 -0.211 0.000 1.272 204 S CA -0.607 57.255 58.200 -0.565 0.000 1.050 204 S CB 0.199 62.844 63.200 -0.924 0.000 0.961 204 S HN 0.390 nan 8.310 nan 0.000 0.496 205 Y N 3.229 123.439 120.300 -0.150 0.000 2.383 205 Y HA 0.443 4.993 4.550 -0.001 0.000 0.344 205 Y C 0.254 176.128 175.900 -0.043 0.000 0.986 205 Y CA -0.629 57.441 58.100 -0.051 0.000 1.175 205 Y CB 0.611 39.088 38.460 0.028 0.000 1.152 205 Y HN 0.705 nan 8.280 nan 0.000 0.511 206 R N 6.427 126.585 120.500 -0.570 0.000 2.460 206 R HA 0.310 4.649 4.340 -0.001 0.000 0.303 206 R C 0.622 176.681 176.300 -0.401 0.000 0.968 206 R CA -0.707 55.193 56.100 -0.335 0.000 0.889 206 R CB 1.447 31.621 30.300 -0.211 0.000 1.123 206 R HN 0.878 nan 8.270 nan 0.000 0.455 207 L N 2.247 123.399 121.223 -0.119 0.000 2.275 207 L HA -0.136 4.204 4.340 -0.001 0.000 0.215 207 L C 2.411 179.251 176.870 -0.049 0.000 1.119 207 L CA 1.249 56.074 54.840 -0.024 0.000 0.790 207 L CB -0.288 41.807 42.059 0.060 0.000 0.919 207 L HN 0.633 nan 8.230 nan 0.000 0.443 208 K N 1.375 121.734 120.400 -0.067 0.000 2.026 208 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 208 K C 1.358 177.924 176.600 -0.057 0.000 1.048 208 K CA 2.030 58.291 56.287 -0.044 0.000 0.929 208 K CB 0.080 32.560 32.500 -0.033 0.000 0.713 208 K HN 0.435 nan 8.250 nan 0.000 0.439 209 N N -0.920 117.715 118.700 -0.109 0.000 2.177 209 N HA 0.187 4.926 4.740 -0.001 0.000 0.218 209 N C -0.411 175.022 175.510 -0.129 0.000 1.182 209 N CA 0.441 53.432 53.050 -0.097 0.000 0.882 209 N CB 1.018 39.453 38.487 -0.087 0.000 1.052 209 N HN 0.224 nan 8.380 nan 0.000 0.519 210 A N 0.412 123.099 122.820 -0.222 0.000 2.640 210 A HA -0.268 4.051 4.320 -0.001 0.000 0.300 210 A C 0.192 177.734 177.584 -0.070 0.000 1.499 210 A CA 1.403 53.346 52.037 -0.158 0.000 0.759 210 A CB -2.180 16.878 19.000 0.096 0.000 1.048 210 A HN 0.845 nan 8.150 nan 0.000 0.450 211 R N -1.785 118.512 120.500 -0.338 0.000 2.752 211 R HA 0.821 5.161 4.340 -0.001 0.000 0.271 211 R C -0.591 175.543 176.300 -0.277 0.000 1.026 211 R CA -1.260 54.727 56.100 -0.188 0.000 0.901 211 R CB 0.778 30.955 30.300 -0.205 0.000 1.243 211 R HN 0.268 nan 8.270 nan 0.000 0.463 212 L N 1.286 122.345 121.223 -0.274 0.000 2.461 212 L HA 0.268 4.608 4.340 -0.001 0.000 0.272 212 L C -0.060 176.708 176.870 -0.171 0.000 1.197 212 L CA -0.016 54.723 54.840 -0.169 0.000 0.836 212 L CB 0.400 42.340 42.059 -0.197 0.000 1.105 212 L HN 0.595 nan 8.230 nan 0.000 0.477 213 N N 1.683 120.318 118.700 -0.109 0.000 2.399 213 N HA 0.466 5.205 4.740 -0.001 0.000 0.284 213 N C -0.830 174.753 175.510 0.123 0.000 1.025 213 N CA -0.481 52.557 53.050 -0.019 0.000 0.885 213 N CB 2.226 40.713 38.487 0.001 0.000 1.339 213 N HN 0.642 nan 8.380 nan 0.000 0.487 214 A N 1.639 124.516 122.820 0.094 0.000 2.322 214 A HA 0.260 4.579 4.320 -0.001 0.000 0.269 214 A C 1.541 179.151 177.584 0.044 0.000 1.094 214 A CA -0.480 51.615 52.037 0.098 0.000 0.807 214 A CB 0.486 19.493 19.000 0.011 0.000 1.047 214 A HN 0.495 nan 8.150 nan 0.000 0.487 215 V N 1.371 121.199 119.914 -0.143 0.000 2.277 215 V HA -0.305 3.815 4.120 -0.001 0.000 0.253 215 V C 2.179 177.766 176.094 -0.845 0.000 1.067 215 V CA 2.747 64.588 62.300 -0.764 0.000 1.047 215 V CB -1.285 30.138 31.823 -0.667 0.000 0.649 215 V HN 0.979 nan 8.190 nan 0.000 0.447 216 H N -1.018 117.733 119.070 -0.532 0.000 2.495 216 H HA -0.047 4.508 4.556 -0.001 0.000 0.287 216 H C 2.042 177.191 175.328 -0.298 0.000 1.033 216 H CA 1.291 57.063 56.048 -0.460 0.000 1.307 216 H CB -0.297 29.459 29.762 -0.010 0.000 1.401 216 H HN 0.465 nan 8.280 nan 0.000 0.555 217 D N 0.039 120.413 120.400 -0.043 0.000 2.149 217 D HA -0.097 4.543 4.640 -0.001 0.000 0.201 217 D C 2.320 178.607 176.300 -0.020 0.000 0.972 217 D CA 0.654 54.660 54.000 0.010 0.000 0.835 217 D CB 0.252 41.077 40.800 0.042 0.000 0.966 217 D HN 0.063 nan 8.370 nan 0.000 0.476 218 R N -0.826 119.624 120.500 -0.083 0.000 2.073 218 R HA -0.012 4.328 4.340 -0.001 0.000 0.229 218 R C 2.185 178.517 176.300 0.053 0.000 1.120 218 R CA 0.874 56.976 56.100 0.003 0.000 0.967 218 R CB -0.689 29.609 30.300 -0.004 0.000 0.862 218 R HN 0.099 nan 8.270 nan 0.000 0.436 219 F N 0.838 120.587 119.950 -0.336 0.000 2.065 219 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 219 F C 2.368 177.992 175.800 -0.293 0.000 1.112 219 F CA 1.537 59.231 58.000 -0.511 0.000 1.212 219 F CB -1.139 37.091 39.000 -1.283 0.000 0.975 219 F HN 0.102 nan 8.300 nan 0.000 0.476 220 R N 0.223 120.705 120.500 -0.030 0.000 2.094 220 R HA -0.109 4.231 4.340 -0.001 0.000 0.239 220 R C 1.600 177.971 176.300 0.118 0.000 1.137 220 R CA 1.217 57.446 56.100 0.216 0.000 0.943 220 R CB -1.019 29.405 30.300 0.206 0.000 0.850 220 R HN 0.345 nan 8.270 nan 0.000 0.433 224 R N 1.982 122.475 120.500 -0.012 0.000 2.119 224 R HA -0.225 4.115 4.340 -0.001 0.000 0.246 224 R C 0.749 177.044 176.300 -0.007 0.000 1.146 224 R CA 2.530 58.621 56.100 -0.015 0.000 0.962 224 R CB -0.149 30.154 30.300 0.005 0.000 0.863 224 R HN 0.308 nan 8.270 nan 0.000 0.442 225 D N -0.210 120.193 120.400 0.005 0.000 2.336 225 D HA -0.039 4.600 4.640 -0.001 0.000 0.229 225 D C 1.041 177.341 176.300 -0.000 0.000 1.061 225 D CA 1.050 55.052 54.000 0.004 0.000 0.875 225 D CB 0.484 41.290 40.800 0.011 0.000 0.904 225 D HN 0.454 nan 8.370 nan 0.000 0.525 226 T N -1.918 112.638 114.554 0.003 0.000 3.169 226 T HA 0.070 4.419 4.350 -0.001 0.000 0.250 226 T C 0.747 175.448 174.700 0.002 0.000 1.111 226 T CA -0.419 61.685 62.100 0.007 0.000 1.010 226 T CB -0.134 68.754 68.868 0.034 0.000 0.984 226 T HN 0.041 nan 8.240 nan 0.000 0.537 227 R N 0.131 120.627 120.500 -0.007 0.000 3.209 227 R HA -0.097 4.243 4.340 -0.001 0.000 0.252 227 R C 0.357 176.647 176.300 -0.018 0.000 0.958 227 R CA 0.320 56.412 56.100 -0.012 0.000 0.651 227 R CB -2.044 28.250 30.300 -0.010 0.000 1.142 227 R HN 0.705 nan 8.270 nan 0.000 0.441 228 G N -0.869 107.912 108.800 -0.033 0.000 2.733 228 G HA2 0.605 4.564 3.960 -0.001 0.000 0.288 228 G HA3 0.605 4.564 3.960 -0.001 0.000 0.288 228 G C -0.724 174.105 174.900 -0.117 0.000 1.373 228 G CA -0.679 44.385 45.100 -0.061 0.000 0.895 228 G HN 0.054 nan 8.290 nan 0.000 0.479 229 V N 2.876 122.679 119.914 -0.185 0.000 2.348 229 V HA 0.361 4.480 4.120 -0.001 0.000 0.270 229 V C -1.541 174.304 176.094 -0.416 0.000 1.037 229 V CA -1.099 61.060 62.300 -0.235 0.000 0.872 229 V CB 0.982 32.676 31.823 -0.215 0.000 1.002 229 V HN 0.639 nan 8.190 nan 0.000 0.464 230 P HA 0.295 nan 4.420 nan 0.000 0.274 230 P C -0.487 176.478 177.300 -0.558 0.000 1.246 230 P CA -0.387 62.494 63.100 -0.366 0.000 0.795 230 P CB 0.780 32.480 31.700 -0.001 0.000 1.006 231 F N -0.015 119.600 119.950 -0.558 0.000 2.435 231 F HA 0.363 4.889 4.527 -0.000 0.000 0.316 231 F C 1.475 176.948 175.800 -0.544 0.000 1.220 231 F CA -0.205 57.347 58.000 -0.747 0.000 1.241 231 F CB -0.331 37.920 39.000 -1.250 0.000 1.234 231 F HN 0.314 nan 8.300 nan 0.000 0.569 232 A N 0.520 123.248 122.820 -0.153 0.000 2.351 232 A HA 0.510 4.830 4.320 -0.001 0.000 0.257 232 A C -0.380 177.258 177.584 0.089 0.000 1.087 232 A CA -0.665 51.358 52.037 -0.023 0.000 0.798 232 A CB 0.073 19.060 19.000 -0.023 0.000 1.033 232 A HN 0.811 nan 8.150 nan 0.000 0.488 233 V N 1.004 121.023 119.914 0.175 0.000 2.673 233 V HA 0.511 4.631 4.120 -0.001 0.000 0.303 233 V C 1.178 177.162 176.094 -0.184 0.000 1.046 233 V CA 0.388 62.806 62.300 0.196 0.000 1.126 233 V CB 0.007 31.917 31.823 0.146 0.000 0.934 233 V HN 2.551 nan 8.190 nan 0.000 0.487 234 G N 2.926 111.531 108.800 -0.325 0.000 2.179 234 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.260 234 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.260 234 G C 0.434 175.295 174.900 -0.064 0.000 0.977 234 G CA 0.655 45.379 45.100 -0.627 0.000 0.641 234 G HN 2.051 nan 8.290 nan 0.000 0.533 235 S N 0.278 115.991 115.700 0.023 0.000 2.589 235 S HA 0.502 4.972 4.470 -0.001 0.000 0.265 235 S C -0.750 173.848 174.600 -0.003 0.000 1.342 235 S CA -0.264 57.914 58.200 -0.037 0.000 1.005 235 S CB 1.712 64.821 63.200 -0.151 0.000 0.909 235 S HN 0.028 nan 8.310 nan 0.000 0.555 236 P HA -0.015 nan 4.420 nan 0.000 0.218 236 P C 0.984 178.233 177.300 -0.085 0.000 1.149 236 P CA 1.016 64.098 63.100 -0.030 0.000 0.817 236 P CB 0.023 31.692 31.700 -0.051 0.000 0.785 237 E N -1.479 118.557 120.200 -0.275 0.000 2.072 237 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 237 E C 1.582 178.072 176.600 -0.183 0.000 0.985 237 E CA 1.136 57.251 56.400 -0.475 0.000 0.801 237 E CB -0.774 28.140 29.700 -1.311 0.000 0.750 237 E HN 0.185 nan 8.360 nan 0.000 0.452 238 F N -0.156 119.680 119.950 -0.191 0.000 2.325 238 F HA -0.053 4.473 4.527 -0.001 0.000 0.299 238 F C 2.062 177.896 175.800 0.057 0.000 1.090 238 F CA 0.218 58.103 58.000 -0.191 0.000 1.392 238 F CB -0.655 37.951 39.000 -0.656 0.000 1.053 238 F HN -0.099 nan 8.300 nan 0.000 0.521 239 V N -0.163 119.982 119.914 0.385 0.000 2.407 239 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 239 V C 2.568 178.822 176.094 0.268 0.000 1.055 239 V CA 1.622 64.151 62.300 0.382 0.000 1.049 239 V CB -1.303 30.679 31.823 0.265 0.000 0.662 239 V HN 0.299 nan 8.190 nan 0.000 0.455 240 A N -0.054 122.864 122.820 0.164 0.000 1.855 240 A HA -0.158 4.162 4.320 -0.001 0.000 0.215 240 A C 2.147 179.819 177.584 0.147 0.000 1.191 240 A CA 1.903 54.007 52.037 0.112 0.000 0.613 240 A CB -0.654 18.349 19.000 0.006 0.000 0.829 240 A HN 0.422 nan 8.150 nan 0.000 0.442 241 L N 0.315 121.621 121.223 0.138 0.000 2.042 241 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 241 L C 2.312 179.325 176.870 0.239 0.000 1.076 241 L CA 2.791 57.706 54.840 0.125 0.000 0.749 241 L CB -0.677 41.371 42.059 -0.017 0.000 0.893 241 L HN 0.640 nan 8.230 nan 0.000 0.432 242 E N -0.869 119.598 120.200 0.445 0.000 2.077 242 E HA -0.276 4.073 4.350 -0.001 0.000 0.193 242 E C 2.219 179.003 176.600 0.306 0.000 0.989 242 E CA 1.520 58.227 56.400 0.511 0.000 0.800 242 E CB -0.293 29.713 29.700 0.511 0.000 0.746 242 E HN 0.459 nan 8.360 nan 0.000 0.452 243 L N 0.539 121.931 121.223 0.280 0.000 2.012 243 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 243 L C 2.248 179.277 176.870 0.265 0.000 1.073 243 L CA 2.039 57.031 54.840 0.254 0.000 0.748 243 L CB -1.083 41.134 42.059 0.263 0.000 0.891 243 L HN 0.282 nan 8.230 nan 0.000 0.431 244 Y N -0.439 119.919 120.300 0.096 0.000 2.114 244 Y HA -0.198 4.351 4.550 -0.001 0.000 0.284 244 Y C 2.367 178.260 175.900 -0.011 0.000 1.143 244 Y CA 2.212 60.278 58.100 -0.056 0.000 1.135 244 Y CB -0.730 37.548 38.460 -0.303 0.000 0.980 244 Y HN 0.023 nan 8.280 nan 0.000 0.499 245 V N 0.677 120.479 119.914 -0.187 0.000 2.343 245 V HA -0.317 3.803 4.120 -0.001 0.000 0.247 245 V C 2.727 178.747 176.094 -0.123 0.000 1.051 245 V CA 1.693 63.837 62.300 -0.261 0.000 1.036 245 V CB -1.707 30.137 31.823 0.035 0.000 0.654 245 V HN 0.573 nan 8.190 nan 0.000 0.451 246 A N 1.000 123.832 122.820 0.020 0.000 1.917 246 A HA -0.284 4.036 4.320 -0.001 0.000 0.219 246 A C 2.533 180.136 177.584 0.032 0.000 1.182 246 A CA 2.695 54.762 52.037 0.050 0.000 0.633 246 A CB -0.896 18.164 19.000 0.100 0.000 0.819 246 A HN 0.727 nan 8.150 nan 0.000 0.448 247 S N -0.682 115.040 115.700 0.037 0.000 2.481 247 S HA -0.089 4.380 4.470 -0.001 0.000 0.231 247 S C 1.798 176.506 174.600 0.180 0.000 0.996 247 S CA 0.943 59.206 58.200 0.103 0.000 0.942 247 S CB -0.406 62.887 63.200 0.155 0.000 0.768 247 S HN 0.605 nan 8.310 nan 0.000 0.520 248 R N 0.664 121.152 120.500 -0.020 0.000 2.237 248 R HA 0.076 4.415 4.340 -0.001 0.000 0.219 248 R C 1.816 178.121 176.300 0.008 0.000 1.080 248 R CA 0.913 56.983 56.100 -0.050 0.000 0.995 248 R CB -0.333 29.797 30.300 -0.283 0.000 0.875 248 R HN 0.582 nan 8.270 nan 0.000 0.462 249 G N -0.129 108.685 108.800 0.023 0.000 3.453 249 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.263 249 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.263 249 G C -0.216 174.710 174.900 0.043 0.000 1.060 249 G CA -0.495 44.627 45.100 0.038 0.000 0.793 249 G HN 0.078 nan 8.290 nan 0.000 0.532 250 N N 1.320 120.053 118.700 0.055 0.000 2.359 250 N HA 0.272 5.012 4.740 -0.001 0.000 0.261 250 N C 1.400 176.928 175.510 0.030 0.000 1.267 250 N CA 1.599 54.676 53.050 0.044 0.000 0.864 250 N CB 1.055 39.576 38.487 0.057 0.000 1.063 250 N HN 0.413 nan 8.380 nan 0.000 0.474 251 G N 1.415 110.225 108.800 0.018 0.000 2.307 251 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.210 251 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.210 251 G C 0.173 175.078 174.900 0.008 0.000 1.005 251 G CA -0.448 44.658 45.100 0.011 0.000 0.634 251 G HN 0.457 nan 8.290 nan 0.000 0.496 252 L N 1.965 123.197 121.223 0.015 0.000 2.467 252 L HA 0.472 4.811 4.340 -0.001 0.000 0.270 252 L C 1.089 177.958 176.870 -0.002 0.000 1.205 252 L CA -0.197 54.649 54.840 0.011 0.000 0.828 252 L CB 1.055 43.130 42.059 0.027 0.000 1.101 252 L HN 0.203 nan 8.230 nan 0.000 0.479 253 S N 0.854 116.543 115.700 -0.019 0.000 2.564 253 S HA 0.145 4.615 4.470 -0.001 0.000 0.278 253 S C -0.051 174.533 174.600 -0.026 0.000 1.333 253 S CA -0.758 57.421 58.200 -0.034 0.000 1.048 253 S CB 1.180 64.343 63.200 -0.061 0.000 0.900 253 S HN 0.282 nan 8.310 nan 0.000 0.505 254 V N 3.202 123.098 119.914 -0.031 0.000 2.617 254 V HA 0.009 4.128 4.120 -0.001 0.000 0.304 254 V C 1.280 177.349 176.094 -0.042 0.000 1.040 254 V CA 0.869 63.153 62.300 -0.026 0.000 1.149 254 V CB 0.744 32.543 31.823 -0.041 0.000 0.914 254 V HN 1.042 nan 8.190 nan 0.000 0.487 255 E N 2.601 122.784 120.200 -0.029 0.000 2.568 255 E HA 0.203 4.552 4.350 -0.001 0.000 0.220 255 E C 0.999 177.571 176.600 -0.047 0.000 0.869 255 E CA 0.310 56.679 56.400 -0.052 0.000 1.268 255 E CB 0.714 30.390 29.700 -0.040 0.000 1.252 255 E HN 0.837 nan 8.360 nan 0.000 0.606 256 G N 2.849 111.633 108.800 -0.027 0.000 2.483 256 G HA2 0.233 4.192 3.960 -0.001 0.000 0.248 256 G HA3 0.233 4.192 3.960 -0.001 0.000 0.248 256 G C -2.497 172.380 174.900 -0.039 0.000 1.248 256 G CA -0.903 44.178 45.100 -0.032 0.000 0.838 256 G HN 0.036 nan 8.290 nan 0.000 0.566 257 P HA 0.178 nan 4.420 nan 0.000 0.281 257 P C -0.018 177.269 177.300 -0.022 0.000 1.252 257 P CA -0.219 62.869 63.100 -0.021 0.000 0.778 257 P CB 1.440 33.152 31.700 0.020 0.000 0.895 258 S N 2.237 117.912 115.700 -0.042 0.000 2.722 258 S HA 0.555 5.024 4.470 -0.001 0.000 0.292 258 S C -0.146 174.486 174.600 0.054 0.000 1.135 258 S CA -0.761 57.435 58.200 -0.007 0.000 1.003 258 S CB 0.951 64.133 63.200 -0.029 0.000 1.067 258 S HN 0.215 nan 8.310 nan 0.000 0.546 259 V N 2.494 122.478 119.914 0.117 0.000 2.370 259 V HA 0.608 4.728 4.120 -0.001 0.000 0.283 259 V C 0.018 176.192 176.094 0.133 0.000 1.023 259 V CA -0.661 61.743 62.300 0.174 0.000 0.857 259 V CB 0.834 32.769 31.823 0.185 0.000 0.985 259 V HN 0.803 nan 8.190 nan 0.000 0.443 260 R N 2.458 123.007 120.500 0.082 0.000 2.905 260 R HA 0.458 4.797 4.340 -0.001 0.000 0.260 260 R C -0.225 176.098 176.300 0.037 0.000 1.086 260 R CA -0.956 55.172 56.100 0.046 0.000 0.978 260 R CB 1.631 31.927 30.300 -0.007 0.000 1.215 260 R HN 0.899 nan 8.270 nan 0.000 0.480 261 N N 0.000 118.723 118.700 0.038 0.000 1.763 261 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 261 N CA 0.000 53.070 53.050 0.033 0.000 0.885 261 N CB 0.000 38.517 38.487 0.050 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667