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 1ezr_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRKIILDCDP GIDDAVAIFL AHGNPEIELL AITTVVGNQS LEKVTQNARL DATA SEQUENCE VADVAGIVGV PVAAGCTKPL VRGVRNASHI HGETGMGNVS YPPEFKTKLD DATA SEQUENCE GRHAVQLIID LIMSHEPKTI TLVPTGGLTN IAMAVRLEPR IVDRVKEVVL DATA SEQUENCE MGGGYHTGNA SPVAEFNVFI DPEAAHIVFN ESWNVTMVGL DLTHLALATP DATA SEQUENCE AVQKRVREVG TKPAAFMLQI LDFYTKVYEK EHDTYGKVHD PCAVAYVIDP DATA SEQUENCE TVMTTERVPV DIELNGALTT GMTVADFRYP RPKNCRTQVA VKLDFDKFWC DATA SEQUENCE LVIDALERIG DP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.293 177.300 -0.012 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.013 0.000 0.800 2 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 3 R N 1.754 122.243 120.500 -0.019 0.000 2.316 3 R HA 0.318 4.669 4.340 0.020 0.000 0.314 3 R C 0.157 176.444 176.300 -0.022 0.000 1.069 3 R CA -0.462 55.625 56.100 -0.022 0.000 0.959 3 R CB 1.150 31.432 30.300 -0.031 0.000 0.987 3 R HN 0.298 nan 8.270 nan 0.000 0.446 4 K N 4.443 124.828 120.400 -0.026 0.000 2.322 4 K HA 0.273 4.604 4.320 0.020 0.000 0.283 4 K C 0.392 176.959 176.600 -0.054 0.000 1.042 4 K CA 0.019 56.279 56.287 -0.045 0.000 0.958 4 K CB 0.661 33.117 32.500 -0.073 0.000 0.984 4 K HN 0.551 nan 8.250 nan 0.000 0.473 5 I N -0.791 119.749 120.570 -0.050 0.000 3.191 5 I HA 0.569 4.751 4.170 0.020 0.000 0.313 5 I C -1.157 174.932 176.117 -0.047 0.000 1.193 5 I CA -1.301 59.971 61.300 -0.046 0.000 0.968 5 I CB 1.884 39.869 38.000 -0.026 0.000 1.262 5 I HN 0.425 nan 8.210 nan 0.000 0.456 6 I N 3.412 123.956 120.570 -0.043 0.000 2.447 6 I HA 0.327 4.509 4.170 0.020 0.000 0.287 6 I C -1.339 174.763 176.117 -0.025 0.000 1.023 6 I CA -0.711 60.569 61.300 -0.033 0.000 1.083 6 I CB 2.125 40.105 38.000 -0.033 0.000 1.245 6 I HN 0.399 nan 8.210 nan 0.000 0.434 7 L N 6.522 127.735 121.223 -0.015 0.000 2.270 7 L HA 0.377 4.728 4.340 0.020 0.000 0.286 7 L C -0.511 176.351 176.870 -0.013 0.000 1.059 7 L CA -0.024 54.809 54.840 -0.012 0.000 0.839 7 L CB 0.551 42.608 42.059 -0.003 0.000 1.221 7 L HN 0.432 nan 8.230 nan 0.000 0.431 8 D N 3.874 124.266 120.400 -0.013 0.000 2.313 8 D HA 0.535 5.187 4.640 0.020 0.000 0.239 8 D C -0.486 175.809 176.300 -0.007 0.000 1.142 8 D CA -0.060 53.935 54.000 -0.007 0.000 0.847 8 D CB 0.535 41.335 40.800 -0.000 0.000 1.082 8 D HN 0.684 nan 8.370 nan 0.000 0.480 9 C N 1.896 121.190 119.300 -0.011 0.000 3.335 9 C HA 0.747 5.218 4.460 0.020 0.000 0.356 9 C C -1.345 173.636 174.990 -0.016 0.000 1.570 9 C CA -0.865 58.146 59.018 -0.012 0.000 1.271 9 C CB 1.545 29.274 27.740 -0.017 0.000 1.873 9 C HN 0.631 nan 8.230 nan 0.000 0.439 10 D N -1.775 118.613 120.400 -0.019 0.000 2.879 10 D HA 0.306 4.958 4.640 0.020 0.000 0.351 10 D C -2.881 173.399 176.300 -0.032 0.000 1.239 10 D CA -1.355 52.632 54.000 -0.022 0.000 0.771 10 D CB -0.434 40.357 40.800 -0.015 0.000 1.176 10 D HN 0.327 nan 8.370 nan 0.000 0.496 11 P HA 0.119 nan 4.420 nan 0.000 0.251 11 P C 0.326 177.607 177.300 -0.033 0.000 1.105 11 P CA 1.206 64.290 63.100 -0.027 0.000 0.775 11 P CB 0.234 31.926 31.700 -0.014 0.000 0.689 12 G N 1.929 110.691 108.800 -0.064 0.000 2.695 12 G HA2 0.419 4.391 3.960 0.020 0.000 0.290 12 G HA3 0.419 4.391 3.960 0.020 0.000 0.290 12 G C 0.720 175.568 174.900 -0.086 0.000 1.410 12 G CA -0.935 44.081 45.100 -0.140 0.000 0.844 12 G HN 0.236 nan 8.290 nan 0.000 0.478 13 I N 0.113 120.633 120.570 -0.083 0.000 2.143 13 I HA -0.201 3.980 4.170 0.020 0.000 0.245 13 I C 2.044 178.153 176.117 -0.013 0.000 1.068 13 I CA 1.726 63.022 61.300 -0.007 0.000 1.326 13 I CB -0.483 37.560 38.000 0.072 0.000 1.028 13 I HN 0.385 nan 8.210 nan 0.000 0.412 14 D N 1.308 121.710 120.400 0.004 0.000 2.106 14 D HA -0.218 4.433 4.640 0.020 0.000 0.191 14 D C 1.850 178.153 176.300 0.005 0.000 0.997 14 D CA 2.232 56.256 54.000 0.041 0.000 0.834 14 D CB -0.486 40.367 40.800 0.088 0.000 0.956 14 D HN 0.525 nan 8.370 nan 0.000 0.448 15 D N 0.692 121.080 120.400 -0.021 0.000 2.117 15 D HA -0.104 4.548 4.640 0.020 0.000 0.197 15 D C 2.043 178.296 176.300 -0.079 0.000 0.987 15 D CA 1.480 55.459 54.000 -0.034 0.000 0.829 15 D CB -0.145 40.633 40.800 -0.036 0.000 0.961 15 D HN 0.169 nan 8.370 nan 0.000 0.460 16 A N 0.539 123.288 122.820 -0.117 0.000 1.883 16 A HA -0.183 4.149 4.320 0.020 0.000 0.217 16 A C 2.390 179.687 177.584 -0.479 0.000 1.186 16 A CA 1.348 53.219 52.037 -0.277 0.000 0.624 16 A CB -0.969 17.909 19.000 -0.204 0.000 0.822 16 A HN 0.159 nan 8.150 nan 0.000 0.444 17 V N -0.107 119.649 119.914 -0.263 0.000 2.407 17 V HA -0.263 3.869 4.120 0.020 0.000 0.248 17 V C 3.033 179.117 176.094 -0.017 0.000 1.055 17 V CA 1.913 64.143 62.300 -0.117 0.000 1.049 17 V CB -1.335 30.515 31.823 0.044 0.000 0.662 17 V HN 0.638 nan 8.190 nan 0.000 0.455 18 A N 0.127 122.937 122.820 -0.017 0.000 1.908 18 A HA -0.200 4.132 4.320 0.020 0.000 0.218 18 A C 2.172 179.782 177.584 0.044 0.000 1.181 18 A CA 2.081 54.134 52.037 0.026 0.000 0.627 18 A CB -0.558 18.453 19.000 0.019 0.000 0.818 18 A HN 0.523 nan 8.150 nan 0.000 0.445 19 I N -1.463 119.108 120.570 0.001 0.000 2.226 19 I HA -0.258 3.924 4.170 0.020 0.000 0.245 19 I C 2.383 178.643 176.117 0.238 0.000 1.100 19 I CA 1.366 62.703 61.300 0.060 0.000 1.374 19 I CB -0.447 37.546 38.000 -0.011 0.000 1.057 19 I HN 0.383 nan 8.210 nan 0.000 0.413 20 F N 0.003 120.003 119.950 0.084 0.000 2.095 20 F HA -0.292 4.246 4.527 0.019 0.000 0.298 20 F C 2.524 178.376 175.800 0.086 0.000 1.104 20 F CA 0.653 58.714 58.000 0.103 0.000 1.232 20 F CB -0.304 38.758 39.000 0.103 0.000 0.987 20 F HN 0.100 nan 8.300 nan 0.000 0.475 21 L N 0.780 122.153 121.223 0.250 0.000 2.042 21 L HA -0.171 4.180 4.340 0.020 0.000 0.210 21 L C 2.419 179.344 176.870 0.092 0.000 1.076 21 L CA 1.892 56.801 54.840 0.115 0.000 0.749 21 L CB -0.995 41.092 42.059 0.046 0.000 0.893 21 L HN 0.050 nan 8.230 nan 0.000 0.432 22 A N -1.389 121.499 122.820 0.112 0.000 1.858 22 A HA -0.296 4.036 4.320 0.020 0.000 0.216 22 A C 2.303 179.954 177.584 0.113 0.000 1.190 22 A CA 1.812 53.903 52.037 0.090 0.000 0.617 22 A CB -1.063 17.989 19.000 0.086 0.000 0.827 22 A HN 0.688 nan 8.150 nan 0.000 0.443 23 H N -0.389 118.718 119.070 0.061 0.000 2.293 23 H HA -0.032 4.536 4.556 0.019 0.000 0.300 23 H C 2.199 177.542 175.328 0.025 0.000 1.082 23 H CA 2.079 58.156 56.048 0.047 0.000 1.308 23 H CB -0.718 29.089 29.762 0.075 0.000 1.375 23 H HN 0.331 nan 8.280 nan 0.000 0.495 24 G N 0.335 109.128 108.800 -0.011 0.000 2.432 24 G HA2 -0.259 3.713 3.960 0.020 0.000 0.219 24 G HA3 -0.259 3.713 3.960 0.020 0.000 0.219 24 G C 0.931 175.776 174.900 -0.093 0.000 1.135 24 G CA 0.314 45.355 45.100 -0.099 0.000 0.767 24 G HN 0.449 nan 8.290 nan 0.000 0.550 25 N N 0.903 119.573 118.700 -0.049 0.000 2.497 25 N HA 0.123 4.875 4.740 0.020 0.000 0.271 25 N C -1.356 174.120 175.510 -0.057 0.000 1.142 25 N CA -1.428 51.593 53.050 -0.048 0.000 0.965 25 N CB 2.249 40.719 38.487 -0.029 0.000 1.077 25 N HN -0.038 nan 8.380 nan 0.000 0.462 26 P HA -0.041 nan 4.420 nan 0.000 0.223 26 P C 0.572 177.850 177.300 -0.037 0.000 1.151 26 P CA 0.881 63.950 63.100 -0.051 0.000 0.787 26 P CB 0.528 32.200 31.700 -0.046 0.000 0.788 27 E N -0.778 119.402 120.200 -0.034 0.000 2.427 27 E HA 0.046 4.407 4.350 0.020 0.000 0.196 27 E C 0.380 176.965 176.600 -0.026 0.000 1.028 27 E CA 0.267 56.649 56.400 -0.030 0.000 0.864 27 E CB -0.411 29.268 29.700 -0.035 0.000 0.813 27 E HN 0.187 nan 8.360 nan 0.000 0.514 28 I N 0.385 120.942 120.570 -0.022 0.000 2.493 28 I HA 0.219 4.400 4.170 0.020 0.000 0.298 28 I C -0.344 175.770 176.117 -0.005 0.000 0.998 28 I CA -0.834 60.459 61.300 -0.012 0.000 1.137 28 I CB 1.935 39.935 38.000 -0.000 0.000 1.310 28 I HN -0.197 nan 8.210 nan 0.000 0.445 29 E N 5.865 126.064 120.200 -0.002 0.000 2.255 29 E HA 0.266 4.628 4.350 0.020 0.000 0.245 29 E C -1.261 175.345 176.600 0.010 0.000 0.909 29 E CA -0.875 55.529 56.400 0.007 0.000 0.747 29 E CB 0.841 30.544 29.700 0.004 0.000 1.215 29 E HN 0.417 nan 8.360 nan 0.000 0.424 30 L N 6.114 127.357 121.223 0.034 0.000 2.600 30 L HA 0.034 4.386 4.340 0.020 0.000 0.278 30 L C 0.532 177.414 176.870 0.019 0.000 1.139 30 L CA 0.699 55.559 54.840 0.034 0.000 0.933 30 L CB 0.174 42.277 42.059 0.073 0.000 1.266 30 L HN 0.829 nan 8.230 nan 0.000 0.471 31 L N 4.361 125.576 121.223 -0.013 0.000 2.131 31 L HA 0.189 4.541 4.340 0.020 0.000 0.206 31 L C 0.878 177.743 176.870 -0.009 0.000 1.087 31 L CA 0.870 55.694 54.840 -0.027 0.000 0.767 31 L CB -0.266 41.733 42.059 -0.099 0.000 0.917 31 L HN 0.819 nan 8.230 nan 0.000 0.441 32 A N -0.702 122.111 122.820 -0.011 0.000 2.567 32 A HA 0.589 4.921 4.320 0.020 0.000 0.291 32 A C -1.433 176.144 177.584 -0.011 0.000 1.048 32 A CA -0.547 51.486 52.037 -0.008 0.000 0.661 32 A CB 0.939 19.936 19.000 -0.004 0.000 1.288 32 A HN -0.006 nan 8.150 nan 0.000 0.424 33 I N 2.426 122.985 120.570 -0.018 0.000 2.420 33 I HA 0.378 4.560 4.170 0.020 0.000 0.282 33 I C 0.322 176.422 176.117 -0.028 0.000 1.019 33 I CA -0.373 60.912 61.300 -0.024 0.000 1.130 33 I CB 1.869 39.847 38.000 -0.035 0.000 1.262 33 I HN 0.796 nan 8.210 nan 0.000 0.454 34 T N 1.064 115.606 114.554 -0.020 0.000 2.927 34 T HA 0.538 4.900 4.350 0.020 0.000 0.281 34 T C -0.025 174.659 174.700 -0.027 0.000 0.998 34 T CA -0.626 61.463 62.100 -0.018 0.000 1.019 34 T CB 2.190 71.061 68.868 0.005 0.000 1.061 34 T HN 0.373 nan 8.240 nan 0.000 0.518 35 T N 1.124 115.656 114.554 -0.038 0.000 2.876 35 T HA 0.660 5.022 4.350 0.020 0.000 0.289 35 T C -0.605 174.074 174.700 -0.034 0.000 1.014 35 T CA -0.632 61.442 62.100 -0.043 0.000 0.986 35 T CB 1.282 70.110 68.868 -0.067 0.000 1.021 35 T HN 0.915 nan 8.240 nan 0.000 0.458 36 V N 1.067 120.971 119.914 -0.018 0.000 2.962 36 V HA 0.824 4.956 4.120 0.020 0.000 0.313 36 V C 0.289 176.382 176.094 -0.000 0.000 1.099 36 V CA -1.108 61.191 62.300 -0.002 0.000 0.971 36 V CB 1.454 33.290 31.823 0.021 0.000 1.028 36 V HN 0.684 nan 8.190 nan 0.000 0.430 37 V N 3.099 123.018 119.914 0.007 0.000 2.872 37 V HA 0.706 4.838 4.120 0.020 0.000 0.307 37 V C 0.824 176.932 176.094 0.023 0.000 1.072 37 V CA 1.619 63.926 62.300 0.013 0.000 1.148 37 V CB 0.825 32.660 31.823 0.019 0.000 0.954 37 V HN 1.608 nan 8.190 nan 0.000 0.490 38 G N 3.253 112.067 108.800 0.023 0.000 3.159 38 G HA2 0.105 4.077 3.960 0.020 0.000 0.150 38 G HA3 0.105 4.077 3.960 0.020 0.000 0.150 38 G C 0.674 175.592 174.900 0.031 0.000 1.193 38 G CA 0.376 45.494 45.100 0.030 0.000 1.177 38 G HN 0.564 nan 8.290 nan 0.000 0.635 39 N N 0.269 118.968 118.700 -0.000 0.000 2.244 39 N HA -0.017 4.735 4.740 0.020 0.000 0.183 39 N C 0.317 175.831 175.510 0.006 0.000 1.016 39 N CA 0.915 53.957 53.050 -0.014 0.000 0.866 39 N CB 0.089 38.516 38.487 -0.100 0.000 0.980 39 N HN 0.470 nan 8.380 nan 0.000 0.430 40 Q N 0.242 120.045 119.800 0.005 0.000 2.297 40 Q HA 0.254 4.606 4.340 0.020 0.000 0.269 40 Q C -0.032 175.984 176.000 0.026 0.000 1.051 40 Q CA -0.683 55.134 55.803 0.024 0.000 0.869 40 Q CB 1.670 30.427 28.738 0.031 0.000 1.346 40 Q HN 0.092 nan 8.270 nan 0.000 0.457 41 S N 0.080 115.800 115.700 0.033 0.000 2.572 41 S HA -0.037 4.445 4.470 0.020 0.000 0.267 41 S C 0.989 175.598 174.600 0.014 0.000 1.361 41 S CA -0.435 57.780 58.200 0.025 0.000 1.009 41 S CB 0.385 63.603 63.200 0.030 0.000 0.888 41 S HN 0.679 nan 8.310 nan 0.000 0.553 42 L N 1.355 122.579 121.223 0.002 0.000 2.017 42 L HA -0.114 4.238 4.340 0.020 0.000 0.208 42 L C 2.685 179.540 176.870 -0.025 0.000 1.073 42 L CA 2.134 56.964 54.840 -0.017 0.000 0.745 42 L CB -1.040 41.001 42.059 -0.030 0.000 0.894 42 L HN 0.877 nan 8.230 nan 0.000 0.432 43 E N -0.366 119.824 120.200 -0.017 0.000 2.038 43 E HA -0.284 4.078 4.350 0.020 0.000 0.195 43 E C 2.086 178.679 176.600 -0.012 0.000 1.000 43 E CA 1.224 57.611 56.400 -0.022 0.000 0.803 43 E CB -0.811 28.886 29.700 -0.005 0.000 0.750 43 E HN 0.414 nan 8.360 nan 0.000 0.448 44 K N 1.115 121.532 120.400 0.028 0.000 2.020 44 K HA -0.112 4.220 4.320 0.020 0.000 0.212 44 K C 2.333 178.967 176.600 0.057 0.000 1.050 44 K CA 1.099 57.431 56.287 0.076 0.000 0.929 44 K CB -0.723 31.833 32.500 0.093 0.000 0.714 44 K HN 0.090 nan 8.250 nan 0.000 0.443 45 V N 1.008 120.936 119.914 0.023 0.000 2.332 45 V HA -0.260 3.871 4.120 0.020 0.000 0.248 45 V C 2.200 178.272 176.094 -0.037 0.000 1.055 45 V CA 2.338 64.639 62.300 0.003 0.000 1.038 45 V CB -0.545 31.272 31.823 -0.010 0.000 0.651 45 V HN 0.462 nan 8.190 nan 0.000 0.450 46 T N -0.879 113.634 114.554 -0.069 0.000 2.821 46 T HA -0.219 4.143 4.350 0.020 0.000 0.267 46 T C 1.841 176.413 174.700 -0.214 0.000 1.046 46 T CA 1.403 63.427 62.100 -0.126 0.000 1.139 46 T CB -0.211 68.582 68.868 -0.125 0.000 0.871 46 T HN 0.554 nan 8.240 nan 0.000 0.454 47 Q N 0.898 120.568 119.800 -0.216 0.000 2.050 47 Q HA -0.112 4.240 4.340 0.020 0.000 0.202 47 Q C 2.345 178.151 176.000 -0.324 0.000 0.980 47 Q CA 1.081 56.640 55.803 -0.408 0.000 0.840 47 Q CB -0.283 28.210 28.738 -0.407 0.000 0.898 47 Q HN 0.446 nan 8.270 nan 0.000 0.424 48 N N 0.870 119.552 118.700 -0.029 0.000 2.104 48 N HA -0.154 4.598 4.740 0.020 0.000 0.190 48 N C 1.679 177.184 175.510 -0.007 0.000 1.024 48 N CA 1.417 54.538 53.050 0.118 0.000 0.853 48 N CB -0.432 38.140 38.487 0.141 0.000 1.008 48 N HN 0.255 nan 8.380 nan 0.000 0.424 49 A N 1.721 124.484 122.820 -0.096 0.000 1.865 49 A HA -0.154 4.178 4.320 0.020 0.000 0.217 49 A C 2.225 179.699 177.584 -0.183 0.000 1.191 49 A CA 1.467 53.435 52.037 -0.116 0.000 0.623 49 A CB -0.514 18.414 19.000 -0.121 0.000 0.826 49 A HN 0.302 nan 8.150 nan 0.000 0.444 50 R N -0.926 119.360 120.500 -0.357 0.000 2.105 50 R HA -0.130 4.222 4.340 0.020 0.000 0.239 50 R C 2.136 178.217 176.300 -0.365 0.000 1.135 50 R CA 1.424 57.223 56.100 -0.501 0.000 0.967 50 R CB -0.711 28.987 30.300 -1.003 0.000 0.861 50 R HN 0.522 nan 8.270 nan 0.000 0.442 51 L N 1.207 122.271 121.223 -0.265 0.000 2.017 51 L HA -0.144 4.208 4.340 0.020 0.000 0.208 51 L C 2.282 179.170 176.870 0.031 0.000 1.073 51 L CA 1.668 56.607 54.840 0.165 0.000 0.745 51 L CB -0.480 41.831 42.059 0.419 0.000 0.894 51 L HN 0.103 nan 8.230 nan 0.000 0.432 52 V N -1.391 118.521 119.914 -0.003 0.000 2.626 52 V HA -0.058 4.073 4.120 0.020 0.000 0.252 52 V C 2.453 178.549 176.094 0.004 0.000 1.067 52 V CA 1.469 63.751 62.300 -0.030 0.000 1.081 52 V CB -1.372 30.447 31.823 -0.007 0.000 0.686 52 V HN 0.490 nan 8.190 nan 0.000 0.468 53 A N 0.443 123.236 122.820 -0.045 0.000 1.902 53 A HA -0.187 4.144 4.320 0.020 0.000 0.217 53 A C 1.883 179.430 177.584 -0.063 0.000 1.181 53 A CA 2.014 54.009 52.037 -0.071 0.000 0.623 53 A CB -0.860 18.080 19.000 -0.100 0.000 0.818 53 A HN 0.585 nan 8.150 nan 0.000 0.443 54 D N -0.364 120.020 120.400 -0.027 0.000 2.117 54 D HA -0.089 4.563 4.640 0.020 0.000 0.198 54 D C 2.043 178.319 176.300 -0.041 0.000 0.982 54 D CA 1.371 55.374 54.000 0.005 0.000 0.828 54 D CB -0.353 40.509 40.800 0.103 0.000 0.967 54 D HN 0.208 nan 8.370 nan 0.000 0.464 55 V N 0.979 120.840 119.914 -0.088 0.000 2.358 55 V HA -0.158 3.974 4.120 0.020 0.000 0.246 55 V C 2.233 178.246 176.094 -0.136 0.000 1.047 55 V CA 1.739 63.943 62.300 -0.160 0.000 1.035 55 V CB -0.680 30.910 31.823 -0.388 0.000 0.658 55 V HN 0.203 nan 8.190 nan 0.000 0.452 56 A N -0.339 122.431 122.820 -0.084 0.000 2.238 56 A HA 0.374 4.706 4.320 0.020 0.000 0.208 56 A C 1.885 179.397 177.584 -0.121 0.000 1.177 56 A CA 0.815 52.773 52.037 -0.132 0.000 0.804 56 A CB -0.793 18.190 19.000 -0.028 0.000 0.823 56 A HN 1.208 nan 8.150 nan 0.000 0.482 57 G N -0.201 108.540 108.800 -0.098 0.000 2.305 57 G HA2 -0.256 3.716 3.960 0.020 0.000 0.287 57 G HA3 -0.256 3.716 3.960 0.020 0.000 0.287 57 G C 0.006 174.847 174.900 -0.097 0.000 1.036 57 G CA 0.499 45.562 45.100 -0.061 0.000 0.887 57 G HN 0.521 nan 8.290 nan 0.000 0.505 58 I N -0.400 120.027 120.570 -0.238 0.000 2.416 58 I HA 0.478 4.660 4.170 0.020 0.000 0.288 58 I C 0.549 176.604 176.117 -0.105 0.000 1.051 58 I CA -0.333 60.777 61.300 -0.316 0.000 1.375 58 I CB 1.500 39.239 38.000 -0.436 0.000 1.407 58 I HN 0.030 nan 8.210 nan 0.000 0.516 59 V N 5.842 125.741 119.914 -0.025 0.000 2.925 59 V HA 0.780 4.912 4.120 0.020 0.000 0.311 59 V C 0.565 176.670 176.094 0.018 0.000 1.104 59 V CA 0.476 62.775 62.300 -0.002 0.000 0.954 59 V CB 1.672 33.501 31.823 0.010 0.000 1.022 59 V HN 0.949 nan 8.190 nan 0.000 0.427 60 G N 4.160 112.967 108.800 0.012 0.000 2.195 60 G HA2 -0.165 3.806 3.960 0.020 0.000 0.246 60 G HA3 -0.165 3.806 3.960 0.020 0.000 0.246 60 G C -0.047 174.865 174.900 0.020 0.000 0.984 60 G CA 0.152 45.264 45.100 0.020 0.000 0.633 60 G HN 1.405 nan 8.290 nan 0.000 0.525 61 V N 3.491 123.411 119.914 0.010 0.000 2.347 61 V HA 0.497 4.629 4.120 0.020 0.000 0.280 61 V C -1.225 174.864 176.094 -0.008 0.000 1.021 61 V CA -1.545 60.759 62.300 0.007 0.000 0.847 61 V CB 1.380 33.206 31.823 0.006 0.000 0.990 61 V HN 0.264 nan 8.190 nan 0.000 0.444 62 P HA 0.187 nan 4.420 nan 0.000 0.269 62 P C -0.818 176.468 177.300 -0.024 0.000 1.209 62 P CA 0.026 63.120 63.100 -0.010 0.000 0.776 62 P CB 1.169 32.871 31.700 0.003 0.000 0.876 63 V N 1.756 121.647 119.914 -0.038 0.000 2.443 63 V HA 0.623 4.755 4.120 0.020 0.000 0.293 63 V C -0.006 176.054 176.094 -0.056 0.000 1.021 63 V CA -0.591 61.675 62.300 -0.056 0.000 0.848 63 V CB 1.433 33.203 31.823 -0.087 0.000 0.998 63 V HN 0.845 nan 8.190 nan 0.000 0.424 64 A N 3.911 126.701 122.820 -0.050 0.000 2.393 64 A HA 0.954 5.285 4.320 0.020 0.000 0.306 64 A C -0.116 177.419 177.584 -0.081 0.000 1.050 64 A CA -0.332 51.674 52.037 -0.053 0.000 0.724 64 A CB 1.666 20.655 19.000 -0.018 0.000 1.248 64 A HN 1.300 nan 8.150 nan 0.000 0.424 65 A N 1.423 124.170 122.820 -0.121 0.000 2.331 65 A HA 0.691 5.023 4.320 0.020 0.000 0.283 65 A C 0.802 178.204 177.584 -0.304 0.000 1.142 65 A CA 0.336 52.272 52.037 -0.167 0.000 0.812 65 A CB 0.302 19.206 19.000 -0.158 0.000 1.074 65 A HN 1.657 nan 8.150 nan 0.000 0.497 66 G N -0.123 108.519 108.800 -0.264 0.000 2.945 66 G HA2 0.411 4.383 3.960 0.020 0.000 0.156 66 G HA3 0.411 4.383 3.960 0.020 0.000 0.156 66 G C -0.044 174.669 174.900 -0.311 0.000 1.375 66 G CA -0.253 44.640 45.100 -0.345 0.000 1.039 66 G HN 0.903 nan 8.290 nan 0.000 0.586 67 C N 0.436 119.758 119.300 0.035 0.000 2.657 67 C HA 0.377 4.849 4.460 0.020 0.000 0.420 67 C C 2.217 177.223 174.990 0.027 0.000 1.323 67 C CA 0.659 59.742 59.018 0.108 0.000 1.894 67 C CB 0.542 28.363 27.740 0.135 0.000 2.681 67 C HN 0.823 nan 8.230 nan 0.000 0.613 68 T N -0.938 113.636 114.554 0.033 0.000 3.044 68 T HA 0.167 4.528 4.350 0.020 0.000 0.250 68 T C 0.286 175.001 174.700 0.025 0.000 1.081 68 T CA 0.380 62.489 62.100 0.015 0.000 1.040 68 T CB 0.055 68.929 68.868 0.010 0.000 0.962 68 T HN 0.768 nan 8.240 nan 0.000 0.506 69 K N 1.354 121.774 120.400 0.034 0.000 2.477 69 K HA 0.602 4.934 4.320 0.020 0.000 0.255 69 K C -3.151 173.467 176.600 0.030 0.000 0.952 69 K CA -2.432 53.872 56.287 0.028 0.000 0.826 69 K CB 2.012 34.527 32.500 0.024 0.000 1.331 69 K HN -0.075 nan 8.250 nan 0.000 0.437 70 P HA 0.075 nan 4.420 nan 0.000 0.274 70 P C 0.456 177.765 177.300 0.013 0.000 1.246 70 P CA -0.580 62.531 63.100 0.018 0.000 0.795 70 P CB 0.478 32.179 31.700 0.001 0.000 1.006 71 L N 1.880 123.112 121.223 0.015 0.000 1.951 71 L HA -0.211 4.141 4.340 0.020 0.000 0.222 71 L C 2.110 178.978 176.870 -0.002 0.000 1.078 71 L CA 2.268 57.115 54.840 0.011 0.000 0.778 71 L CB -1.241 40.826 42.059 0.013 0.000 0.893 71 L HN 0.209 nan 8.230 nan 0.000 0.436 72 V N -2.064 117.840 119.914 -0.015 0.000 3.151 72 V HA 0.139 4.271 4.120 0.020 0.000 0.241 72 V C 0.937 177.011 176.094 -0.034 0.000 1.173 72 V CA -0.154 62.131 62.300 -0.025 0.000 1.154 72 V CB -0.022 31.781 31.823 -0.033 0.000 0.898 72 V HN 0.240 nan 8.190 nan 0.000 0.473 73 R N 1.542 122.013 120.500 -0.049 0.000 2.594 73 R HA 0.367 4.719 4.340 0.020 0.000 0.272 73 R C 0.421 176.696 176.300 -0.041 0.000 1.074 73 R CA 0.251 56.312 56.100 -0.066 0.000 1.105 73 R CB 0.025 30.254 30.300 -0.118 0.000 1.008 73 R HN 0.336 nan 8.270 nan 0.000 0.472 74 G N 0.091 108.869 108.800 -0.036 0.000 2.539 74 G HA2 0.295 4.267 3.960 0.020 0.000 0.258 74 G HA3 0.295 4.267 3.960 0.020 0.000 0.258 74 G C -0.667 174.228 174.900 -0.009 0.000 1.202 74 G CA -0.536 44.556 45.100 -0.014 0.000 0.851 74 G HN 0.364 nan 8.290 nan 0.000 0.556 75 V N 0.470 120.390 119.914 0.010 0.000 2.472 75 V HA 0.747 4.879 4.120 0.020 0.000 0.290 75 V C 0.679 176.798 176.094 0.041 0.000 1.037 75 V CA -0.594 61.722 62.300 0.026 0.000 0.908 75 V CB 0.976 32.818 31.823 0.031 0.000 0.985 75 V HN 1.078 nan 8.190 nan 0.000 0.454 76 R N 3.628 124.167 120.500 0.065 0.000 2.408 76 R HA 0.432 4.783 4.340 0.020 0.000 0.308 76 R C 1.070 177.416 176.300 0.076 0.000 1.210 76 R CA 0.466 56.612 56.100 0.077 0.000 1.115 76 R CB -1.395 28.973 30.300 0.113 0.000 1.127 76 R HN 1.372 nan 8.270 nan 0.000 0.523 77 N N 1.683 120.417 118.700 0.058 0.000 2.182 77 N HA -0.027 4.725 4.740 0.020 0.000 0.192 77 N C 1.718 177.262 175.510 0.056 0.000 1.007 77 N CA 2.061 55.142 53.050 0.052 0.000 0.873 77 N CB -0.431 38.083 38.487 0.044 0.000 0.998 77 N HN 2.251 nan 8.380 nan 0.000 0.436 78 A N -1.834 121.023 122.820 0.062 0.000 1.928 78 A HA 0.234 4.566 4.320 0.020 0.000 0.252 78 A C 0.789 178.405 177.584 0.053 0.000 1.250 78 A CA 1.243 53.317 52.037 0.062 0.000 0.764 78 A CB -2.119 16.929 19.000 0.080 0.000 1.129 78 A HN 1.950 nan 8.150 nan 0.000 0.318 79 S N -0.421 115.310 115.700 0.052 0.000 2.462 79 S HA 0.791 5.272 4.470 0.020 0.000 0.294 79 S C 0.476 175.109 174.600 0.055 0.000 1.144 79 S CA 0.740 58.973 58.200 0.055 0.000 1.088 79 S CB 0.939 64.172 63.200 0.055 0.000 1.009 79 S HN 2.268 nan 8.310 nan 0.000 0.484 80 H N 0.117 119.225 119.070 0.063 0.000 3.722 80 H HA 0.583 5.151 4.556 0.020 0.000 0.277 80 H C 0.300 175.669 175.328 0.070 0.000 1.129 80 H CA 0.113 56.196 56.048 0.057 0.000 1.087 80 H CB -1.592 28.197 29.762 0.045 0.000 3.199 80 H HN 1.730 nan 8.280 nan 0.000 0.779 81 I N 1.470 122.101 120.570 0.101 0.000 2.769 81 I HA 0.513 4.694 4.170 0.020 0.000 0.285 81 I C 1.328 177.513 176.117 0.115 0.000 1.173 81 I CA 1.353 62.738 61.300 0.143 0.000 1.389 81 I CB -2.248 35.882 38.000 0.216 0.000 1.404 81 I HN 1.071 nan 8.210 nan 0.000 0.544 82 H N 4.377 123.500 119.070 0.088 0.000 2.325 82 H HA 0.097 4.664 4.556 0.020 0.000 0.296 82 H C 2.317 177.703 175.328 0.096 0.000 1.053 82 H CA 1.649 57.735 56.048 0.064 0.000 1.204 82 H CB -0.712 29.062 29.762 0.019 0.000 1.383 82 H HN 1.361 nan 8.280 nan 0.000 0.532 83 G N 0.297 109.193 108.800 0.160 0.000 3.379 83 G HA2 0.420 4.391 3.960 0.020 0.000 0.253 83 G HA3 0.420 4.391 3.960 0.020 0.000 0.253 83 G C 0.492 175.471 174.900 0.131 0.000 1.262 83 G CA 0.843 46.048 45.100 0.174 0.000 0.959 83 G HN 1.076 nan 8.290 nan 0.000 0.524 84 E N -0.086 120.184 120.200 0.116 0.000 2.259 84 E HA 0.517 4.878 4.350 0.020 0.000 0.281 84 E C 1.055 177.601 176.600 -0.089 0.000 1.027 84 E CA -0.013 56.356 56.400 -0.052 0.000 0.838 84 E CB 0.644 30.389 29.700 0.074 0.000 1.066 84 E HN 0.354 nan 8.360 nan 0.000 0.401 85 T N -0.713 113.725 114.554 -0.194 0.000 3.571 85 T HA 0.422 4.784 4.350 0.020 0.000 0.217 85 T C 1.834 176.360 174.700 -0.289 0.000 0.925 85 T CA 0.995 62.984 62.100 -0.186 0.000 1.376 85 T CB -0.154 68.594 68.868 -0.201 0.000 1.375 85 T HN 0.652 nan 8.240 nan 0.000 0.404 86 G N 0.948 109.441 108.800 -0.512 0.000 2.600 86 G HA2 0.458 4.430 3.960 0.020 0.000 0.225 86 G HA3 0.458 4.430 3.960 0.020 0.000 0.225 86 G C 0.159 174.797 174.900 -0.435 0.000 1.623 86 G CA -0.303 44.159 45.100 -1.063 0.000 0.903 86 G HN 0.531 nan 8.290 nan 0.000 0.574 87 M N 1.216 120.649 119.600 -0.277 0.000 2.043 87 M HA 0.484 4.976 4.480 0.020 0.000 0.322 87 M C 0.699 176.845 176.300 -0.258 0.000 0.962 87 M CA 0.627 55.902 55.300 -0.041 0.000 0.927 87 M CB 0.821 33.511 32.600 0.150 0.000 1.466 87 M HN 0.871 nan 8.290 nan 0.000 0.412 88 G N 4.251 112.769 108.800 -0.470 0.000 2.556 88 G HA2 -0.397 3.575 3.960 0.020 0.000 0.283 88 G HA3 -0.397 3.575 3.960 0.020 0.000 0.283 88 G C 0.009 174.122 174.900 -1.312 0.000 1.177 88 G CA 0.650 44.846 45.100 -1.506 0.000 0.978 88 G HN 0.924 nan 8.290 nan 0.000 0.554 89 N N -0.029 118.010 118.700 -1.102 0.000 2.336 89 N HA 0.315 5.066 4.740 0.020 0.000 0.189 89 N C 0.573 175.894 175.510 -0.315 0.000 1.113 89 N CA 0.734 53.452 53.050 -0.554 0.000 0.858 89 N CB 0.415 38.715 38.487 -0.313 0.000 0.970 89 N HN 0.605 nan 8.380 nan 0.000 0.471 90 V N 1.403 121.139 119.914 -0.297 0.000 2.583 90 V HA 0.299 4.431 4.120 0.020 0.000 0.287 90 V C 0.397 176.388 176.094 -0.172 0.000 1.051 90 V CA -0.663 61.560 62.300 -0.127 0.000 1.010 90 V CB 1.119 32.960 31.823 0.029 0.000 0.988 90 V HN 0.404 nan 8.190 nan 0.000 0.478 91 S N 3.947 119.576 115.700 -0.118 0.000 2.690 91 S HA 0.666 5.148 4.470 0.020 0.000 0.291 91 S C -0.793 173.762 174.600 -0.075 0.000 1.138 91 S CA -0.774 57.318 58.200 -0.181 0.000 1.013 91 S CB 0.799 63.934 63.200 -0.108 0.000 1.053 91 S HN 0.457 nan 8.310 nan 0.000 0.539 92 Y N 1.799 122.105 120.300 0.010 0.000 2.346 92 Y HA 0.347 4.908 4.550 0.020 0.000 0.330 92 Y C -1.493 174.305 175.900 -0.169 0.000 1.178 92 Y CA -1.814 56.258 58.100 -0.047 0.000 1.331 92 Y CB 0.370 38.804 38.460 -0.043 0.000 1.253 92 Y HN 0.499 nan 8.280 nan 0.000 0.529 93 P HA 0.075 nan 4.420 nan 0.000 0.274 93 P C -2.097 175.048 177.300 -0.258 0.000 1.246 93 P CA -1.442 61.559 63.100 -0.165 0.000 0.795 93 P CB 0.543 32.141 31.700 -0.171 0.000 1.006 94 P HA -0.085 nan 4.420 nan 0.000 0.216 94 P C 0.230 177.405 177.300 -0.208 0.000 1.150 94 P CA 1.573 64.587 63.100 -0.144 0.000 0.843 94 P CB 0.382 32.032 31.700 -0.083 0.000 0.787 95 E N -2.053 118.006 120.200 -0.234 0.000 2.343 95 E HA 0.525 4.887 4.350 0.020 0.000 0.270 95 E C -1.215 175.221 176.600 -0.274 0.000 0.895 95 E CA -0.718 55.557 56.400 -0.208 0.000 0.767 95 E CB 1.608 31.261 29.700 -0.079 0.000 1.248 95 E HN -0.148 nan 8.360 nan 0.000 0.440 96 F N 1.871 121.804 119.950 -0.029 0.000 2.421 96 F HA 0.319 4.858 4.527 0.021 0.000 0.337 96 F C 1.419 177.201 175.800 -0.030 0.000 1.105 96 F CA -0.412 57.566 58.000 -0.036 0.000 1.049 96 F CB 1.382 40.346 39.000 -0.061 0.000 1.139 96 F HN 0.406 nan 8.300 nan 0.000 0.479 97 K N 0.489 121.006 120.400 0.194 0.000 2.001 97 K HA -0.069 4.263 4.320 0.020 0.000 0.208 97 K C 0.820 177.463 176.600 0.073 0.000 1.048 97 K CA 1.220 57.562 56.287 0.093 0.000 0.932 97 K CB -0.094 32.442 32.500 0.060 0.000 0.715 97 K HN 0.720 nan 8.250 nan 0.000 0.437 98 T N 0.992 115.582 114.554 0.060 0.000 2.870 98 T HA 0.133 4.495 4.350 0.020 0.000 0.300 98 T C -0.124 174.571 174.700 -0.009 0.000 0.989 98 T CA -0.606 61.493 62.100 -0.002 0.000 1.139 98 T CB 0.866 69.702 68.868 -0.053 0.000 0.920 98 T HN -0.075 nan 8.240 nan 0.000 0.537 99 K N 1.983 122.375 120.400 -0.013 0.000 2.106 99 K HA 0.470 4.802 4.320 0.020 0.000 0.246 99 K C -0.591 175.983 176.600 -0.044 0.000 0.987 99 K CA -1.060 55.218 56.287 -0.015 0.000 0.904 99 K CB 1.302 33.802 32.500 0.001 0.000 1.071 99 K HN 0.433 nan 8.250 nan 0.000 0.453 100 L N 2.075 123.271 121.223 -0.045 0.000 2.276 100 L HA 0.118 4.470 4.340 0.020 0.000 0.286 100 L C 0.182 177.032 176.870 -0.034 0.000 1.061 100 L CA 0.090 54.896 54.840 -0.056 0.000 0.807 100 L CB 0.673 42.693 42.059 -0.065 0.000 1.177 100 L HN 0.504 nan 8.230 nan 0.000 0.429 101 D N 2.783 123.164 120.400 -0.031 0.000 2.443 101 D HA -0.019 4.632 4.640 0.020 0.000 0.239 101 D C 0.992 177.286 176.300 -0.009 0.000 1.136 101 D CA 0.750 54.742 54.000 -0.014 0.000 0.879 101 D CB 1.705 42.501 40.800 -0.008 0.000 1.195 101 D HN 0.784 nan 8.370 nan 0.000 0.443 102 G N 4.140 112.940 108.800 0.001 0.000 2.443 102 G HA2 -0.166 3.806 3.960 0.020 0.000 0.219 102 G HA3 -0.166 3.806 3.960 0.020 0.000 0.219 102 G C 0.919 175.830 174.900 0.018 0.000 1.131 102 G CA 0.316 45.420 45.100 0.007 0.000 0.775 102 G HN 0.566 nan 8.290 nan 0.000 0.547 103 R N -0.029 120.488 120.500 0.028 0.000 2.532 103 R HA 0.251 4.603 4.340 0.020 0.000 0.272 103 R C -0.557 175.794 176.300 0.084 0.000 1.032 103 R CA -0.887 55.247 56.100 0.057 0.000 1.089 103 R CB 0.373 30.706 30.300 0.055 0.000 1.098 103 R HN 0.138 nan 8.270 nan 0.000 0.526 104 H N 0.927 119.998 119.070 0.001 0.000 2.848 104 H HA 0.056 4.623 4.556 0.020 0.000 0.341 104 H C 0.932 176.261 175.328 0.002 0.000 1.060 104 H CA 0.774 56.822 56.048 0.000 0.000 1.444 104 H CB 1.401 31.165 29.762 0.003 0.000 1.446 104 H HN 0.735 nan 8.280 nan 0.000 0.583 105 A N 5.182 128.120 122.820 0.197 0.000 1.940 105 A HA -0.210 4.121 4.320 0.020 0.000 0.221 105 A C 2.698 180.425 177.584 0.240 0.000 1.190 105 A CA 2.147 54.287 52.037 0.172 0.000 0.647 105 A CB -0.939 18.095 19.000 0.057 0.000 0.821 105 A HN 0.580 nan 8.150 nan 0.000 0.457 106 V N -0.414 119.731 119.914 0.384 0.000 2.287 106 V HA -0.321 3.811 4.120 0.020 0.000 0.248 106 V C 2.761 178.881 176.094 0.042 0.000 1.053 106 V CA 2.527 64.883 62.300 0.093 0.000 1.027 106 V CB -0.785 30.961 31.823 -0.128 0.000 0.646 106 V HN 0.714 nan 8.190 nan 0.000 0.447 107 Q N -0.257 119.564 119.800 0.036 0.000 2.050 107 Q HA -0.207 4.145 4.340 0.020 0.000 0.202 107 Q C 1.999 178.027 176.000 0.046 0.000 0.980 107 Q CA 1.952 57.770 55.803 0.026 0.000 0.840 107 Q CB -0.748 28.010 28.738 0.032 0.000 0.898 107 Q HN 0.520 nan 8.270 nan 0.000 0.424 108 L N -0.011 121.252 121.223 0.066 0.000 2.013 108 L HA -0.160 4.191 4.340 0.020 0.000 0.212 108 L C 2.062 178.961 176.870 0.048 0.000 1.073 108 L CA 1.778 56.650 54.840 0.054 0.000 0.753 108 L CB -0.642 41.447 42.059 0.050 0.000 0.890 108 L HN 0.389 nan 8.230 nan 0.000 0.432 109 I N -0.907 119.694 120.570 0.052 0.000 2.179 109 I HA -0.341 3.840 4.170 0.020 0.000 0.242 109 I C 2.440 178.585 176.117 0.047 0.000 1.088 109 I CA 1.744 63.072 61.300 0.046 0.000 1.357 109 I CB -0.359 37.675 38.000 0.055 0.000 1.051 109 I HN 0.245 nan 8.210 nan 0.000 0.409 110 I N 0.602 121.197 120.570 0.043 0.000 2.208 110 I HA -0.311 3.871 4.170 0.020 0.000 0.245 110 I C 2.125 178.268 176.117 0.042 0.000 1.097 110 I CA 1.339 62.661 61.300 0.037 0.000 1.363 110 I CB -0.537 37.475 38.000 0.020 0.000 1.051 110 I HN 0.249 nan 8.210 nan 0.000 0.413 111 D N 0.966 121.393 120.400 0.044 0.000 2.078 111 D HA -0.131 4.521 4.640 0.020 0.000 0.193 111 D C 2.399 178.747 176.300 0.080 0.000 0.990 111 D CA 1.253 55.284 54.000 0.052 0.000 0.827 111 D CB -0.387 40.442 40.800 0.047 0.000 0.975 111 D HN 0.230 nan 8.370 nan 0.000 0.451 112 L N 0.775 122.049 121.223 0.085 0.000 1.990 112 L HA -0.202 4.150 4.340 0.020 0.000 0.213 112 L C 2.527 179.483 176.870 0.143 0.000 1.072 112 L CA 0.836 55.750 54.840 0.123 0.000 0.755 112 L CB -0.476 41.599 42.059 0.028 0.000 0.889 112 L HN 0.106 nan 8.230 nan 0.000 0.432 113 I N -0.614 120.001 120.570 0.076 0.000 2.163 113 I HA -0.299 3.883 4.170 0.020 0.000 0.243 113 I C 2.512 178.686 176.117 0.095 0.000 1.085 113 I CA 1.605 62.950 61.300 0.075 0.000 1.347 113 I CB -0.735 37.304 38.000 0.066 0.000 1.044 113 I HN 0.360 nan 8.210 nan 0.000 0.408 114 M N -0.027 119.620 119.600 0.079 0.000 2.557 114 M HA -0.041 4.451 4.480 0.020 0.000 0.259 114 M C 2.278 178.617 176.300 0.065 0.000 1.086 114 M CA 0.918 56.254 55.300 0.061 0.000 1.096 114 M CB -1.170 31.454 32.600 0.040 0.000 1.424 114 M HN 0.126 nan 8.290 nan 0.000 0.488 115 S N -1.178 114.583 115.700 0.102 0.000 2.371 115 S HA 0.016 4.498 4.470 0.020 0.000 0.219 115 S C 0.665 175.273 174.600 0.013 0.000 1.040 115 S CA 0.364 58.598 58.200 0.056 0.000 0.958 115 S CB -0.114 63.125 63.200 0.065 0.000 0.860 115 S HN 0.425 nan 8.310 nan 0.000 0.487 116 H N 1.902 120.980 119.070 0.014 0.000 2.660 116 H HA 0.300 4.866 4.556 0.018 0.000 0.374 116 H C 0.465 175.801 175.328 0.013 0.000 1.291 116 H CA 0.012 56.068 56.048 0.013 0.000 1.437 116 H CB 0.255 30.026 29.762 0.014 0.000 1.509 116 H HN 0.286 nan 8.280 nan 0.000 0.614 117 E N 1.600 121.877 120.200 0.129 0.000 2.390 117 E HA 0.139 4.501 4.350 0.020 0.000 0.261 117 E C -2.209 174.438 176.600 0.078 0.000 1.076 117 E CA -1.703 54.741 56.400 0.074 0.000 0.905 117 E CB -0.077 29.654 29.700 0.051 0.000 0.984 117 E HN 0.415 nan 8.360 nan 0.000 0.427 118 P HA -0.104 nan 4.420 nan 0.000 0.267 118 P C -0.820 176.507 177.300 0.046 0.000 1.201 118 P CA 0.109 63.238 63.100 0.049 0.000 0.775 118 P CB 0.344 32.067 31.700 0.037 0.000 0.854 119 K N -0.128 120.299 120.400 0.046 0.000 3.156 119 K HA -0.162 4.170 4.320 0.020 0.000 0.266 119 K C 0.466 177.083 176.600 0.029 0.000 0.966 119 K CA 0.905 57.214 56.287 0.037 0.000 0.719 119 K CB -2.933 29.587 32.500 0.032 0.000 1.333 119 K HN 0.509 nan 8.250 nan 0.000 0.468 120 T N -0.917 113.655 114.554 0.030 0.000 3.028 120 T HA 0.283 4.645 4.350 0.020 0.000 0.250 120 T C 0.898 175.593 174.700 -0.009 0.000 0.979 120 T CA -0.019 62.095 62.100 0.022 0.000 1.004 120 T CB 0.420 69.321 68.868 0.055 0.000 1.120 120 T HN 0.220 nan 8.240 nan 0.000 0.482 121 I N 2.246 122.803 120.570 -0.021 0.000 2.396 121 I HA 0.296 4.478 4.170 0.020 0.000 0.292 121 I C -0.309 175.784 176.117 -0.039 0.000 0.999 121 I CA -0.145 61.122 61.300 -0.055 0.000 1.310 121 I CB 1.660 39.609 38.000 -0.085 0.000 1.404 121 I HN -0.020 nan 8.210 nan 0.000 0.496 122 T N 7.025 121.548 114.554 -0.052 0.000 2.772 122 T HA 0.468 4.829 4.350 0.020 0.000 0.288 122 T C -0.107 174.546 174.700 -0.078 0.000 0.994 122 T CA -0.537 61.527 62.100 -0.061 0.000 0.951 122 T CB 0.614 69.456 68.868 -0.043 0.000 0.933 122 T HN 0.265 nan 8.240 nan 0.000 0.447 123 L N 3.488 124.638 121.223 -0.121 0.000 2.331 123 L HA 0.459 4.810 4.340 0.020 0.000 0.278 123 L C -0.243 176.546 176.870 -0.133 0.000 1.106 123 L CA -0.570 54.191 54.840 -0.132 0.000 0.824 123 L CB 0.966 42.908 42.059 -0.195 0.000 1.142 123 L HN 0.387 nan 8.230 nan 0.000 0.443 124 V N 4.524 124.386 119.914 -0.086 0.000 2.383 124 V HA 0.240 4.372 4.120 0.020 0.000 0.264 124 V C -2.314 173.750 176.094 -0.050 0.000 1.001 124 V CA -1.346 60.915 62.300 -0.065 0.000 0.828 124 V CB 1.105 32.911 31.823 -0.028 0.000 1.069 124 V HN 0.593 nan 8.190 nan 0.000 0.451 125 P HA 0.378 nan 4.420 nan 0.000 0.285 125 P C 0.515 177.805 177.300 -0.018 0.000 1.259 125 P CA -0.050 63.029 63.100 -0.035 0.000 0.794 125 P CB 1.130 32.805 31.700 -0.042 0.000 0.940 126 T N -0.931 113.622 114.554 -0.002 0.000 3.337 126 T HA 0.553 4.915 4.350 0.020 0.000 0.299 126 T C 0.477 175.186 174.700 0.014 0.000 0.998 126 T CA -0.320 61.786 62.100 0.009 0.000 0.948 126 T CB -0.360 68.514 68.868 0.010 0.000 1.170 126 T HN 0.448 nan 8.240 nan 0.000 0.508 127 G N -0.016 108.796 108.800 0.020 0.000 3.021 127 G HA2 0.693 4.665 3.960 0.020 0.000 0.290 127 G HA3 0.693 4.665 3.960 0.020 0.000 0.290 127 G C 0.148 175.078 174.900 0.050 0.000 1.291 127 G CA -0.310 44.808 45.100 0.029 0.000 0.834 127 G HN 0.441 nan 8.290 nan 0.000 0.564 128 G N -1.356 107.479 108.800 0.059 0.000 2.732 128 G HA2 0.378 4.350 3.960 0.020 0.000 0.244 128 G HA3 0.378 4.350 3.960 0.020 0.000 0.244 128 G C 0.502 175.443 174.900 0.067 0.000 1.226 128 G CA -0.404 44.739 45.100 0.073 0.000 0.860 128 G HN 0.485 nan 8.290 nan 0.000 0.583 129 L N 0.504 121.776 121.223 0.082 0.000 2.667 129 L HA 0.100 4.452 4.340 0.020 0.000 0.232 129 L C 2.874 179.795 176.870 0.085 0.000 1.138 129 L CA 0.679 55.568 54.840 0.082 0.000 0.921 129 L CB 0.037 42.160 42.059 0.106 0.000 1.180 129 L HN 0.798 nan 8.230 nan 0.000 0.487 130 T N -0.787 113.813 114.554 0.075 0.000 2.737 130 T HA -0.239 4.123 4.350 0.020 0.000 0.269 130 T C 1.724 176.470 174.700 0.077 0.000 1.040 130 T CA 2.180 64.322 62.100 0.071 0.000 1.142 130 T CB -0.105 68.798 68.868 0.060 0.000 0.861 130 T HN 0.266 nan 8.240 nan 0.000 0.456 131 N N 0.954 119.703 118.700 0.081 0.000 2.142 131 N HA 0.011 4.762 4.740 0.020 0.000 0.186 131 N C 1.881 177.445 175.510 0.089 0.000 1.023 131 N CA 1.318 54.426 53.050 0.096 0.000 0.852 131 N CB -0.347 38.193 38.487 0.088 0.000 0.998 131 N HN 0.418 nan 8.380 nan 0.000 0.424 132 I N 0.812 121.437 120.570 0.092 0.000 2.286 132 I HA -0.088 4.094 4.170 0.020 0.000 0.245 132 I C 2.242 178.442 176.117 0.138 0.000 1.104 132 I CA 0.632 62.006 61.300 0.124 0.000 1.397 132 I CB -1.642 36.434 38.000 0.127 0.000 1.072 132 I HN -0.007 nan 8.210 nan 0.000 0.417 133 A N 1.055 123.946 122.820 0.118 0.000 1.908 133 A HA -0.214 4.118 4.320 0.020 0.000 0.218 133 A C 2.374 179.990 177.584 0.054 0.000 1.181 133 A CA 1.604 53.699 52.037 0.096 0.000 0.627 133 A CB -0.474 18.581 19.000 0.091 0.000 0.818 133 A HN 0.259 nan 8.150 nan 0.000 0.445 134 M N -0.564 119.064 119.600 0.047 0.000 2.065 134 M HA -0.171 4.321 4.480 0.020 0.000 0.259 134 M C 2.620 178.920 176.300 0.001 0.000 1.071 134 M CA 1.810 57.118 55.300 0.014 0.000 1.109 134 M CB -1.507 31.095 32.600 0.004 0.000 1.313 134 M HN 0.491 nan 8.290 nan 0.000 0.408 135 A N -0.081 122.751 122.820 0.020 0.000 1.948 135 A HA -0.120 4.212 4.320 0.020 0.000 0.220 135 A C 2.434 180.018 177.584 0.000 0.000 1.177 135 A CA 1.987 54.034 52.037 0.017 0.000 0.636 135 A CB -1.089 17.943 19.000 0.053 0.000 0.815 135 A HN 0.320 nan 8.150 nan 0.000 0.449 136 V N 0.091 120.005 119.914 -0.001 0.000 2.261 136 V HA -0.248 3.884 4.120 0.020 0.000 0.246 136 V C 2.730 178.776 176.094 -0.081 0.000 1.047 136 V CA 2.155 64.406 62.300 -0.081 0.000 1.015 136 V CB -0.732 31.014 31.823 -0.128 0.000 0.642 136 V HN 0.480 nan 8.190 nan 0.000 0.446 137 R N -0.677 119.793 120.500 -0.050 0.000 2.115 137 R HA -0.048 4.303 4.340 0.020 0.000 0.230 137 R C 2.049 178.324 176.300 -0.041 0.000 1.111 137 R CA 1.084 57.156 56.100 -0.045 0.000 0.976 137 R CB -0.874 29.410 30.300 -0.027 0.000 0.870 137 R HN 0.412 nan 8.270 nan 0.000 0.445 138 L N 0.714 121.915 121.223 -0.037 0.000 2.095 138 L HA 0.005 4.357 4.340 0.020 0.000 0.204 138 L C 0.384 177.234 176.870 -0.034 0.000 1.080 138 L CA 1.487 56.305 54.840 -0.036 0.000 0.759 138 L CB 0.126 42.161 42.059 -0.040 0.000 0.914 138 L HN -0.094 nan 8.230 nan 0.000 0.439 139 E N -1.187 118.992 120.200 -0.034 0.000 2.873 139 E HA 0.264 4.626 4.350 0.020 0.000 0.232 139 E C -2.058 174.514 176.600 -0.048 0.000 1.123 139 E CA -2.768 53.614 56.400 -0.031 0.000 0.809 139 E CB 0.797 30.488 29.700 -0.015 0.000 1.366 139 E HN 0.046 nan 8.360 nan 0.000 0.400 140 P HA -0.171 nan 4.420 nan 0.000 0.217 140 P C 0.898 178.146 177.300 -0.088 0.000 1.148 140 P CA 1.090 64.133 63.100 -0.095 0.000 0.834 140 P CB 0.240 31.891 31.700 -0.082 0.000 0.783 141 R N -0.230 120.239 120.500 -0.052 0.000 2.249 141 R HA -0.119 4.232 4.340 0.020 0.000 0.230 141 R C 2.301 178.589 176.300 -0.021 0.000 1.121 141 R CA 1.369 57.449 56.100 -0.033 0.000 0.997 141 R CB -1.197 29.093 30.300 -0.015 0.000 0.867 141 R HN 0.402 nan 8.270 nan 0.000 0.465 142 I N -1.578 118.979 120.570 -0.021 0.000 2.353 142 I HA -0.148 4.034 4.170 0.020 0.000 0.248 142 I C 2.336 178.480 176.117 0.045 0.000 1.119 142 I CA 1.068 62.382 61.300 0.024 0.000 1.417 142 I CB -0.518 37.511 38.000 0.050 0.000 1.078 142 I HN -0.082 nan 8.210 nan 0.000 0.421 143 V N 1.477 121.337 119.914 -0.089 0.000 2.568 143 V HA -0.254 3.878 4.120 0.020 0.000 0.253 143 V C 1.935 178.055 176.094 0.044 0.000 1.072 143 V CA 2.522 64.731 62.300 -0.152 0.000 1.084 143 V CB -0.809 30.617 31.823 -0.662 0.000 0.676 143 V HN 0.457 nan 8.190 nan 0.000 0.469 144 D N 0.121 120.524 120.400 0.005 0.000 2.213 144 D HA -0.005 4.647 4.640 0.020 0.000 0.205 144 D C 2.387 178.726 176.300 0.065 0.000 0.961 144 D CA 0.987 55.007 54.000 0.033 0.000 0.853 144 D CB -0.164 40.638 40.800 0.002 0.000 0.967 144 D HN 0.543 nan 8.370 nan 0.000 0.496 145 R N 0.335 120.876 120.500 0.069 0.000 2.236 145 R HA 0.070 4.422 4.340 0.020 0.000 0.208 145 R C 0.541 176.895 176.300 0.090 0.000 1.036 145 R CA 0.099 56.242 56.100 0.071 0.000 1.001 145 R CB 0.278 30.615 30.300 0.063 0.000 0.896 145 R HN -0.006 nan 8.270 nan 0.000 0.464 146 V N 2.652 122.651 119.914 0.142 0.000 2.555 146 V HA -0.045 4.087 4.120 0.020 0.000 0.286 146 V C 1.425 177.573 176.094 0.090 0.000 1.044 146 V CA 0.001 62.382 62.300 0.133 0.000 1.026 146 V CB 1.424 33.388 31.823 0.235 0.000 0.981 146 V HN 0.130 nan 8.190 nan 0.000 0.480 147 K N 4.648 125.070 120.400 0.037 0.000 2.002 147 K HA -0.125 4.207 4.320 0.020 0.000 0.209 147 K C 0.607 177.210 176.600 0.006 0.000 1.048 147 K CA 2.092 58.391 56.287 0.020 0.000 0.930 147 K CB 0.140 32.640 32.500 0.001 0.000 0.714 147 K HN 0.953 nan 8.250 nan 0.000 0.438 148 E N -2.855 117.317 120.200 -0.047 0.000 2.427 148 E HA 0.338 4.700 4.350 0.020 0.000 0.279 148 E C -1.587 174.859 176.600 -0.256 0.000 1.120 148 E CA -1.152 55.177 56.400 -0.118 0.000 0.869 148 E CB 1.065 30.730 29.700 -0.059 0.000 1.393 148 E HN -0.168 nan 8.360 nan 0.000 0.443 149 V N 1.156 120.836 119.914 -0.390 0.000 2.483 149 V HA 0.478 4.610 4.120 0.020 0.000 0.297 149 V C -0.986 174.913 176.094 -0.324 0.000 1.027 149 V CA -0.680 61.330 62.300 -0.484 0.000 0.855 149 V CB 1.646 32.924 31.823 -0.908 0.000 0.995 149 V HN 0.541 nan 8.190 nan 0.000 0.424 150 V N 6.791 126.577 119.914 -0.214 0.000 2.376 150 V HA 0.581 4.712 4.120 0.020 0.000 0.287 150 V C -0.518 175.496 176.094 -0.133 0.000 1.015 150 V CA -0.550 61.662 62.300 -0.146 0.000 0.834 150 V CB 1.410 33.228 31.823 -0.009 0.000 1.001 150 V HN 0.761 nan 8.190 nan 0.000 0.428 151 L N 2.510 123.648 121.223 -0.141 0.000 2.354 151 L HA 0.815 5.167 4.340 0.020 0.000 0.264 151 L C -0.589 176.258 176.870 -0.038 0.000 1.008 151 L CA -0.749 54.038 54.840 -0.088 0.000 0.819 151 L CB 1.948 43.943 42.059 -0.107 0.000 1.339 151 L HN 0.536 nan 8.230 nan 0.000 0.420 152 M N 2.361 121.957 119.600 -0.007 0.000 2.088 152 M HA 0.786 5.278 4.480 0.020 0.000 0.346 152 M C -0.275 176.045 176.300 0.033 0.000 1.111 152 M CA 0.153 55.461 55.300 0.014 0.000 1.017 152 M CB 0.092 32.708 32.600 0.028 0.000 1.568 152 M HN 1.083 nan 8.290 nan 0.000 0.445 153 G N 2.309 111.135 108.800 0.044 0.000 2.340 153 G HA2 0.497 4.469 3.960 0.020 0.000 0.300 153 G HA3 0.497 4.469 3.960 0.020 0.000 0.300 153 G C -0.623 174.318 174.900 0.068 0.000 1.488 153 G CA 0.328 45.465 45.100 0.062 0.000 0.878 153 G HN 1.291 nan 8.290 nan 0.000 0.618 154 G N -1.320 107.504 108.800 0.040 0.000 2.725 154 G HA2 0.577 4.549 3.960 0.020 0.000 0.220 154 G HA3 0.577 4.549 3.960 0.020 0.000 0.220 154 G C 0.538 175.414 174.900 -0.039 0.000 1.357 154 G CA 0.869 45.971 45.100 0.003 0.000 0.866 154 G HN 2.890 nan 8.290 nan 0.000 0.548 155 G N -2.479 106.292 108.800 -0.048 0.000 2.174 155 G HA2 0.624 4.596 3.960 0.020 0.000 0.312 155 G HA3 0.624 4.596 3.960 0.020 0.000 0.312 155 G C -0.069 174.793 174.900 -0.064 0.000 1.663 155 G CA 0.345 45.368 45.100 -0.129 0.000 0.920 155 G HN 2.031 nan 8.290 nan 0.000 0.664 156 Y N -0.544 119.748 120.300 -0.013 0.000 2.365 156 Y HA 0.285 4.847 4.550 0.020 0.000 0.293 156 Y C 1.587 177.596 175.900 0.181 0.000 1.119 156 Y CA 1.333 59.454 58.100 0.036 0.000 1.203 156 Y CB 0.233 38.717 38.460 0.040 0.000 1.026 156 Y HN 0.612 nan 8.280 nan 0.000 0.549 157 H N -0.231 118.679 119.070 -0.267 0.000 2.916 157 H HA 0.372 4.941 4.556 0.021 0.000 0.262 157 H C -0.520 174.695 175.328 -0.188 0.000 1.178 157 H CA -0.067 55.901 56.048 -0.132 0.000 1.090 157 H CB 0.781 30.485 29.762 -0.097 0.000 1.657 157 H HN 0.204 nan 8.280 nan 0.000 0.601 158 T N -0.511 113.963 114.554 -0.133 0.000 2.896 158 T HA 0.646 5.008 4.350 0.020 0.000 0.297 158 T C 0.113 174.726 174.700 -0.144 0.000 1.108 158 T CA -0.842 61.167 62.100 -0.151 0.000 1.004 158 T CB 2.596 71.303 68.868 -0.269 0.000 1.159 158 T HN 0.277 nan 8.240 nan 0.000 0.499 159 G N 0.173 108.899 108.800 -0.123 0.000 2.698 159 G HA2 0.543 4.514 3.960 0.020 0.000 0.293 159 G HA3 0.543 4.514 3.960 0.020 0.000 0.293 159 G C -0.396 174.432 174.900 -0.121 0.000 1.437 159 G CA -0.847 44.169 45.100 -0.140 0.000 0.852 159 G HN 0.685 nan 8.290 nan 0.000 0.499 160 N N -0.753 117.839 118.700 -0.181 0.000 2.663 160 N HA 0.146 4.898 4.740 0.020 0.000 0.250 160 N C 2.043 177.328 175.510 -0.376 0.000 1.043 160 N CA 1.239 54.217 53.050 -0.119 0.000 0.929 160 N CB -0.329 38.230 38.487 0.120 0.000 1.665 160 N HN 0.677 nan 8.380 nan 0.000 0.484 161 A N 0.202 122.460 122.820 -0.936 0.000 2.076 161 A HA 0.148 4.480 4.320 0.020 0.000 0.220 161 A C 1.127 178.156 177.584 -0.925 0.000 1.160 161 A CA 1.542 52.713 52.037 -1.444 0.000 0.653 161 A CB -0.578 17.308 19.000 -1.856 0.000 0.801 161 A HN 0.706 nan 8.150 nan 0.000 0.455 162 S N -3.718 111.598 115.700 -0.640 0.000 2.615 162 S HA 0.512 4.994 4.470 0.020 0.000 0.269 162 S C -2.744 171.705 174.600 -0.252 0.000 1.161 162 S CA -0.500 57.441 58.200 -0.431 0.000 0.817 162 S CB 0.886 63.804 63.200 -0.471 0.000 1.131 162 S HN -0.119 nan 8.310 nan 0.000 0.467 163 P HA -0.046 nan 4.420 nan 0.000 0.217 163 P C 1.170 178.412 177.300 -0.098 0.000 1.148 163 P CA 1.858 64.894 63.100 -0.106 0.000 0.828 163 P CB -0.128 31.527 31.700 -0.075 0.000 0.783 164 V N -6.802 113.048 119.914 -0.107 0.000 3.432 164 V HA 0.670 4.802 4.120 0.020 0.000 0.298 164 V C 0.440 176.480 176.094 -0.091 0.000 1.464 164 V CA -0.127 62.127 62.300 -0.076 0.000 1.046 164 V CB -0.228 31.574 31.823 -0.035 0.000 0.887 164 V HN -0.029 nan 8.190 nan 0.000 0.441 165 A N 0.333 123.057 122.820 -0.161 0.000 2.374 165 A HA 0.790 5.122 4.320 0.020 0.000 0.317 165 A C -0.579 176.857 177.584 -0.246 0.000 1.094 165 A CA -0.507 51.437 52.037 -0.155 0.000 0.765 165 A CB 1.834 20.780 19.000 -0.091 0.000 1.268 165 A HN 0.262 nan 8.150 nan 0.000 0.438 166 E N 1.769 121.881 120.200 -0.146 0.000 2.204 166 E HA 0.379 4.741 4.350 0.020 0.000 0.276 166 E C -0.100 176.458 176.600 -0.070 0.000 0.974 166 E CA -0.552 55.770 56.400 -0.132 0.000 0.815 166 E CB 0.680 30.349 29.700 -0.050 0.000 1.119 166 E HN 0.521 nan 8.360 nan 0.000 0.393 167 F N 3.012 122.957 119.950 -0.007 0.000 2.024 167 F HA -0.356 4.182 4.527 0.019 0.000 0.296 167 F C 2.060 177.920 175.800 0.100 0.000 1.137 167 F CA 2.067 60.105 58.000 0.063 0.000 1.200 167 F CB -0.581 38.423 39.000 0.006 0.000 0.954 167 F HN 0.505 nan 8.300 nan 0.000 0.497 168 N N 0.173 119.023 118.700 0.250 0.000 2.182 168 N HA -0.180 4.571 4.740 0.020 0.000 0.192 168 N C 1.762 177.361 175.510 0.147 0.000 1.007 168 N CA 1.638 54.784 53.050 0.161 0.000 0.873 168 N CB -0.730 37.822 38.487 0.108 0.000 0.998 168 N HN 0.170 nan 8.380 nan 0.000 0.436 169 V N -0.337 119.663 119.914 0.144 0.000 2.575 169 V HA -0.020 4.111 4.120 0.020 0.000 0.242 169 V C 1.795 177.967 176.094 0.130 0.000 1.045 169 V CA 0.535 62.911 62.300 0.127 0.000 1.065 169 V CB -0.568 31.308 31.823 0.089 0.000 0.717 169 V HN 0.114 nan 8.190 nan 0.000 0.467 170 F N 0.433 120.368 119.950 -0.025 0.000 2.161 170 F HA -0.188 4.350 4.527 0.019 0.000 0.300 170 F C 2.202 177.999 175.800 -0.005 0.000 1.089 170 F CA 1.409 59.378 58.000 -0.052 0.000 1.282 170 F CB -0.152 38.758 39.000 -0.150 0.000 1.010 170 F HN 0.040 nan 8.300 nan 0.000 0.485 171 I N 0.188 120.828 120.570 0.117 0.000 2.208 171 I HA -0.242 3.940 4.170 0.020 0.000 0.245 171 I C 0.217 176.304 176.117 -0.049 0.000 1.097 171 I CA 1.986 63.316 61.300 0.049 0.000 1.363 171 I CB -0.639 37.453 38.000 0.153 0.000 1.051 171 I HN 0.179 nan 8.210 nan 0.000 0.413 172 D N -0.791 119.600 120.400 -0.016 0.000 2.586 172 D HA 0.215 4.867 4.640 0.020 0.000 0.254 172 D C -1.942 174.363 176.300 0.008 0.000 1.248 172 D CA -1.727 52.263 54.000 -0.015 0.000 0.843 172 D CB 1.039 41.855 40.800 0.026 0.000 1.332 172 D HN -0.030 nan 8.370 nan 0.000 0.523 173 P HA -0.142 nan 4.420 nan 0.000 0.215 173 P C 1.076 178.409 177.300 0.055 0.000 1.157 173 P CA 1.142 64.243 63.100 0.003 0.000 0.874 173 P CB 0.624 32.290 31.700 -0.056 0.000 0.790 174 E N -0.198 120.013 120.200 0.019 0.000 2.033 174 E HA -0.198 4.164 4.350 0.020 0.000 0.199 174 E C 2.200 178.867 176.600 0.111 0.000 1.011 174 E CA 1.829 58.251 56.400 0.037 0.000 0.815 174 E CB -1.373 28.325 29.700 -0.003 0.000 0.755 174 E HN 0.121 nan 8.360 nan 0.000 0.451 175 A N 0.982 123.858 122.820 0.093 0.000 1.892 175 A HA -0.218 4.114 4.320 0.020 0.000 0.218 175 A C 2.404 180.096 177.584 0.180 0.000 1.188 175 A CA 2.486 54.594 52.037 0.118 0.000 0.631 175 A CB -1.153 17.904 19.000 0.094 0.000 0.822 175 A HN 0.308 nan 8.150 nan 0.000 0.447 176 A N -1.271 121.670 122.820 0.202 0.000 1.865 176 A HA -0.279 4.053 4.320 0.020 0.000 0.217 176 A C 2.161 179.987 177.584 0.402 0.000 1.191 176 A CA 1.962 54.190 52.037 0.318 0.000 0.623 176 A CB -1.132 18.025 19.000 0.262 0.000 0.826 176 A HN 0.764 nan 8.150 nan 0.000 0.444 177 H N 0.030 119.212 119.070 0.186 0.000 2.289 177 H HA -0.162 4.408 4.556 0.024 0.000 0.296 177 H C 2.072 177.507 175.328 0.179 0.000 1.091 177 H CA 2.350 58.492 56.048 0.157 0.000 1.274 177 H CB -0.312 29.493 29.762 0.071 0.000 1.364 177 H HN 0.466 nan 8.280 nan 0.000 0.490 178 I N 0.077 120.821 120.570 0.291 0.000 2.113 178 I HA -0.315 3.867 4.170 0.020 0.000 0.242 178 I C 2.856 179.059 176.117 0.143 0.000 1.064 178 I CA 1.402 62.811 61.300 0.182 0.000 1.320 178 I CB -0.327 37.755 38.000 0.136 0.000 1.028 178 I HN 0.098 nan 8.210 nan 0.000 0.406 179 V N 0.095 120.136 119.914 0.213 0.000 2.343 179 V HA -0.290 3.842 4.120 0.020 0.000 0.247 179 V C 2.100 178.338 176.094 0.241 0.000 1.051 179 V CA 1.953 64.420 62.300 0.279 0.000 1.036 179 V CB -0.635 31.291 31.823 0.172 0.000 0.654 179 V HN 0.274 nan 8.190 nan 0.000 0.451 180 F N 0.199 120.223 119.950 0.123 0.000 2.604 180 F HA 0.018 4.561 4.527 0.028 0.000 0.298 180 F C 1.886 177.687 175.800 0.002 0.000 1.131 180 F CA 0.800 58.834 58.000 0.057 0.000 1.457 180 F CB -0.086 38.896 39.000 -0.030 0.000 1.095 180 F HN 0.223 nan 8.300 nan 0.000 0.574 181 N N -0.316 118.436 118.700 0.087 0.000 2.214 181 N HA 0.021 4.773 4.740 0.020 0.000 0.214 181 N C 0.130 175.617 175.510 -0.039 0.000 1.132 181 N CA 0.218 53.257 53.050 -0.018 0.000 0.856 181 N CB 0.309 38.706 38.487 -0.150 0.000 1.020 181 N HN 0.146 nan 8.380 nan 0.000 0.509 182 E N 0.326 120.485 120.200 -0.068 0.000 2.314 182 E HA 0.108 4.469 4.350 0.020 0.000 0.262 182 E C 0.936 177.429 176.600 -0.178 0.000 1.093 182 E CA -0.099 56.118 56.400 -0.305 0.000 0.908 182 E CB 1.154 30.319 29.700 -0.892 0.000 1.091 182 E HN 0.089 nan 8.360 nan 0.000 0.425 183 S N 0.564 116.144 115.700 -0.200 0.000 2.595 183 S HA -0.061 4.421 4.470 0.020 0.000 0.235 183 S C 0.574 175.227 174.600 0.090 0.000 0.974 183 S CA -0.038 58.134 58.200 -0.047 0.000 0.942 183 S CB -0.443 62.721 63.200 -0.061 0.000 0.766 183 S HN 0.431 nan 8.310 nan 0.000 0.536 184 W N 1.710 122.984 121.300 -0.043 0.000 2.183 184 W HA 0.532 5.185 4.660 -0.010 0.000 0.348 184 W C -0.246 176.238 176.519 -0.058 0.000 1.257 184 W CA -2.655 54.662 57.345 -0.047 0.000 1.324 184 W CB -0.641 28.787 29.460 -0.053 0.000 1.144 184 W HN -0.134 nan 8.180 nan 0.000 0.622 185 N N 0.793 119.583 118.700 0.151 0.000 2.475 185 N HA 0.239 4.991 4.740 0.020 0.000 0.267 185 N C -1.273 174.124 175.510 -0.188 0.000 1.169 185 N CA -0.083 52.964 53.050 -0.006 0.000 0.947 185 N CB 1.178 39.664 38.487 -0.003 0.000 1.061 185 N HN 0.179 nan 8.380 nan 0.000 0.466 186 V N 2.387 122.195 119.914 -0.176 0.000 2.487 186 V HA 0.282 4.413 4.120 0.020 0.000 0.298 186 V C 0.023 176.000 176.094 -0.195 0.000 1.028 186 V CA -0.634 61.485 62.300 -0.301 0.000 0.860 186 V CB 1.901 33.477 31.823 -0.412 0.000 0.991 186 V HN 0.542 nan 8.190 nan 0.000 0.427 187 T N 6.242 120.661 114.554 -0.224 0.000 2.788 187 T HA 0.432 4.794 4.350 0.020 0.000 0.296 187 T C -0.259 174.328 174.700 -0.189 0.000 1.009 187 T CA -0.180 61.789 62.100 -0.218 0.000 0.949 187 T CB 0.831 69.497 68.868 -0.337 0.000 0.946 187 T HN 0.673 nan 8.240 nan 0.000 0.453 188 M N 4.952 124.505 119.600 -0.077 0.000 2.063 188 M HA 0.420 4.911 4.480 0.020 0.000 0.348 188 M C -1.172 175.120 176.300 -0.013 0.000 1.180 188 M CA -0.517 54.797 55.300 0.024 0.000 1.059 188 M CB 0.335 33.065 32.600 0.216 0.000 1.544 188 M HN 0.233 nan 8.290 nan 0.000 0.447 189 V N 6.392 126.284 119.914 -0.037 0.000 2.284 189 V HA 0.431 4.563 4.120 0.020 0.000 0.260 189 V C 0.869 176.964 176.094 0.002 0.000 1.084 189 V CA -0.403 61.874 62.300 -0.039 0.000 0.894 189 V CB -0.031 31.753 31.823 -0.065 0.000 1.119 189 V HN 1.014 nan 8.190 nan 0.000 0.484 190 G N 2.505 111.315 108.800 0.016 0.000 2.532 190 G HA2 0.472 4.444 3.960 0.020 0.000 0.291 190 G HA3 0.472 4.444 3.960 0.020 0.000 0.291 190 G C 0.880 175.734 174.900 -0.077 0.000 1.349 190 G CA -0.732 44.356 45.100 -0.019 0.000 1.038 190 G HN 0.523 nan 8.290 nan 0.000 0.518 191 L N -0.494 120.633 121.223 -0.160 0.000 2.042 191 L HA -0.153 4.199 4.340 0.020 0.000 0.210 191 L C 2.634 179.281 176.870 -0.372 0.000 1.076 191 L CA 1.908 56.569 54.840 -0.298 0.000 0.749 191 L CB -0.600 41.196 42.059 -0.439 0.000 0.893 191 L HN 0.578 nan 8.230 nan 0.000 0.432 192 D N -0.136 120.045 120.400 -0.366 0.000 2.172 192 D HA -0.257 4.395 4.640 0.020 0.000 0.196 192 D C 2.016 178.249 176.300 -0.111 0.000 0.999 192 D CA 1.118 54.922 54.000 -0.326 0.000 0.856 192 D CB -0.066 40.354 40.800 -0.635 0.000 0.934 192 D HN 0.178 nan 8.370 nan 0.000 0.453 193 L N 0.741 121.926 121.223 -0.064 0.000 2.115 193 L HA -0.032 4.320 4.340 0.020 0.000 0.200 193 L C 2.238 179.104 176.870 -0.006 0.000 1.094 193 L CA 2.119 56.952 54.840 -0.011 0.000 0.769 193 L CB -1.516 40.535 42.059 -0.013 0.000 0.931 193 L HN 0.222 nan 8.230 nan 0.000 0.455 194 T N -3.205 111.351 114.554 0.004 0.000 2.946 194 T HA -0.254 4.108 4.350 0.020 0.000 0.270 194 T C 1.686 176.459 174.700 0.123 0.000 1.129 194 T CA 1.460 63.578 62.100 0.030 0.000 1.103 194 T CB -0.714 68.291 68.868 0.229 0.000 0.839 194 T HN 0.375 nan 8.240 nan 0.000 0.544 195 H N 1.231 120.317 119.070 0.027 0.000 2.462 195 H HA 0.258 4.826 4.556 0.021 0.000 0.292 195 H C 2.007 177.359 175.328 0.040 0.000 1.049 195 H CA 0.693 56.769 56.048 0.046 0.000 1.334 195 H CB -0.297 29.492 29.762 0.046 0.000 1.404 195 H HN 0.441 nan 8.280 nan 0.000 0.544 196 L N -0.964 120.345 121.223 0.143 0.000 2.313 196 L HA 0.136 4.487 4.340 0.020 0.000 0.214 196 L C 1.496 178.476 176.870 0.183 0.000 1.119 196 L CA 0.580 55.507 54.840 0.145 0.000 0.809 196 L CB -0.511 41.620 42.059 0.119 0.000 0.933 196 L HN 0.100 nan 8.230 nan 0.000 0.449 197 A N 1.716 124.524 122.820 -0.020 0.000 3.051 197 A HA 0.358 4.689 4.320 0.020 0.000 0.257 197 A C 0.512 178.190 177.584 0.156 0.000 1.785 197 A CA -0.172 51.757 52.037 -0.181 0.000 1.420 197 A CB -1.063 17.550 19.000 -0.646 0.000 1.063 197 A HN 0.252 nan 8.150 nan 0.000 0.630 198 L N 0.485 121.997 121.223 0.481 0.000 2.417 198 L HA 0.323 4.675 4.340 0.020 0.000 0.268 198 L C 1.016 178.226 176.870 0.567 0.000 1.158 198 L CA -0.311 54.818 54.840 0.481 0.000 0.819 198 L CB 1.225 43.542 42.059 0.430 0.000 1.112 198 L HN 0.496 nan 8.230 nan 0.000 0.458 199 A N 1.720 124.737 122.820 0.328 0.000 3.175 199 A HA 0.333 4.665 4.320 0.020 0.000 0.289 199 A C 0.553 178.069 177.584 -0.113 0.000 1.429 199 A CA -0.552 51.545 52.037 0.100 0.000 1.155 199 A CB -0.663 18.424 19.000 0.146 0.000 1.169 199 A HN 0.752 nan 8.150 nan 0.000 0.574 200 T N -1.313 113.099 114.554 -0.237 0.000 2.903 200 T HA 0.199 4.561 4.350 0.020 0.000 0.314 200 T C -1.536 172.928 174.700 -0.393 0.000 1.078 200 T CA -0.729 61.018 62.100 -0.589 0.000 1.114 200 T CB 0.445 69.050 68.868 -0.439 0.000 0.987 200 T HN 0.193 nan 8.240 nan 0.000 0.548 201 P HA -0.061 nan 4.420 nan 0.000 0.218 201 P C 1.660 178.865 177.300 -0.159 0.000 1.148 201 P CA 1.469 64.473 63.100 -0.162 0.000 0.822 201 P CB -0.305 31.351 31.700 -0.074 0.000 0.784 202 A N -0.577 122.135 122.820 -0.180 0.000 1.908 202 A HA -0.178 4.153 4.320 0.020 0.000 0.218 202 A C 2.307 179.782 177.584 -0.181 0.000 1.181 202 A CA 1.972 53.925 52.037 -0.139 0.000 0.627 202 A CB -1.719 17.214 19.000 -0.112 0.000 0.818 202 A HN 0.055 nan 8.150 nan 0.000 0.445 203 V N 0.593 120.334 119.914 -0.289 0.000 2.358 203 V HA -0.303 3.829 4.120 0.020 0.000 0.246 203 V C 2.699 178.583 176.094 -0.351 0.000 1.047 203 V CA 2.066 64.083 62.300 -0.471 0.000 1.035 203 V CB -1.009 30.236 31.823 -0.963 0.000 0.658 203 V HN 0.659 nan 8.190 nan 0.000 0.452 204 Q N 0.599 120.244 119.800 -0.258 0.000 2.030 204 Q HA -0.316 4.036 4.340 0.020 0.000 0.204 204 Q C 2.276 178.215 176.000 -0.101 0.000 0.986 204 Q CA 1.994 57.708 55.803 -0.148 0.000 0.843 204 Q CB -0.455 28.229 28.738 -0.091 0.000 0.904 204 Q HN 0.604 nan 8.270 nan 0.000 0.420 205 K N 0.917 121.261 120.400 -0.094 0.000 2.044 205 K HA -0.180 4.152 4.320 0.020 0.000 0.210 205 K C 2.302 178.865 176.600 -0.062 0.000 1.049 205 K CA 1.136 57.386 56.287 -0.063 0.000 0.927 205 K CB 0.003 32.468 32.500 -0.058 0.000 0.713 205 K HN -0.042 nan 8.250 nan 0.000 0.443 206 R N 0.453 120.900 120.500 -0.088 0.000 2.080 206 R HA -0.132 4.220 4.340 0.020 0.000 0.236 206 R C 2.388 178.655 176.300 -0.054 0.000 1.137 206 R CA 1.864 57.920 56.100 -0.074 0.000 0.943 206 R CB -0.975 29.264 30.300 -0.103 0.000 0.846 206 R HN 0.415 nan 8.270 nan 0.000 0.431 207 V N -0.914 118.960 119.914 -0.067 0.000 2.427 207 V HA -0.135 3.997 4.120 0.020 0.000 0.248 207 V C 2.429 178.521 176.094 -0.003 0.000 1.051 207 V CA 1.970 64.258 62.300 -0.020 0.000 1.048 207 V CB -0.664 31.157 31.823 -0.004 0.000 0.666 207 V HN 0.207 nan 8.190 nan 0.000 0.456 208 R N 0.319 120.812 120.500 -0.012 0.000 2.120 208 R HA -0.183 4.169 4.340 0.020 0.000 0.234 208 R C 2.288 178.587 176.300 -0.002 0.000 1.123 208 R CA 1.838 57.938 56.100 0.000 0.000 0.975 208 R CB -0.284 30.012 30.300 -0.006 0.000 0.866 208 R HN 0.655 nan 8.270 nan 0.000 0.446 209 E N -0.466 119.728 120.200 -0.011 0.000 2.153 209 E HA -0.134 4.228 4.350 0.020 0.000 0.194 209 E C 1.738 178.335 176.600 -0.006 0.000 0.988 209 E CA 1.221 57.616 56.400 -0.010 0.000 0.811 209 E CB 0.143 29.834 29.700 -0.015 0.000 0.746 209 E HN 0.143 nan 8.360 nan 0.000 0.466 210 V N -0.009 119.902 119.914 -0.004 0.000 2.392 210 V HA -0.182 3.949 4.120 0.020 0.000 0.249 210 V C 1.566 177.658 176.094 -0.003 0.000 1.059 210 V CA 1.255 63.552 62.300 -0.004 0.000 1.051 210 V CB -1.235 30.587 31.823 -0.001 0.000 0.658 210 V HN 0.537 nan 8.190 nan 0.000 0.455 211 G N 1.980 110.782 108.800 0.004 0.000 2.371 211 G HA2 -0.237 3.735 3.960 0.020 0.000 0.299 211 G HA3 -0.237 3.735 3.960 0.020 0.000 0.299 211 G C 0.171 175.074 174.900 0.005 0.000 1.014 211 G CA 0.622 45.726 45.100 0.007 0.000 1.097 211 G HN 0.890 nan 8.290 nan 0.000 0.512 212 T N -3.578 110.980 114.554 0.006 0.000 2.930 212 T HA 0.693 5.054 4.350 0.020 0.000 0.290 212 T C 1.176 175.884 174.700 0.015 0.000 1.052 212 T CA -0.362 61.735 62.100 -0.004 0.000 1.017 212 T CB 2.006 70.855 68.868 -0.032 0.000 1.137 212 T HN 0.056 nan 8.240 nan 0.000 0.511 213 K N 0.657 121.062 120.400 0.008 0.000 2.032 213 K HA 0.003 4.335 4.320 0.020 0.000 0.209 213 K C -0.980 175.666 176.600 0.076 0.000 1.048 213 K CA 1.591 57.901 56.287 0.039 0.000 0.927 213 K CB -1.085 31.422 32.500 0.012 0.000 0.712 213 K HN 0.462 nan 8.250 nan 0.000 0.441 214 P HA -0.151 nan 4.420 nan 0.000 0.216 214 P C 0.832 178.221 177.300 0.149 0.000 1.153 214 P CA 1.607 64.678 63.100 -0.049 0.000 0.848 214 P CB 0.025 31.454 31.700 -0.451 0.000 0.787 215 A N 0.346 123.207 122.820 0.070 0.000 1.865 215 A HA -0.154 4.178 4.320 0.020 0.000 0.217 215 A C 2.392 180.074 177.584 0.164 0.000 1.191 215 A CA 2.446 54.554 52.037 0.118 0.000 0.623 215 A CB -1.699 17.334 19.000 0.055 0.000 0.826 215 A HN 0.194 nan 8.150 nan 0.000 0.444 216 A N -1.170 121.734 122.820 0.140 0.000 1.908 216 A HA -0.090 4.242 4.320 0.020 0.000 0.218 216 A C 2.071 179.766 177.584 0.184 0.000 1.181 216 A CA 1.762 53.878 52.037 0.131 0.000 0.627 216 A CB -0.810 18.254 19.000 0.106 0.000 0.818 216 A HN 0.748 nan 8.150 nan 0.000 0.445 217 F N 0.085 120.101 119.950 0.109 0.000 2.043 217 F HA -0.262 4.277 4.527 0.019 0.000 0.297 217 F C 2.364 178.271 175.800 0.179 0.000 1.121 217 F CA 2.451 60.538 58.000 0.146 0.000 1.199 217 F CB -0.348 38.775 39.000 0.205 0.000 0.968 217 F HN 0.291 nan 8.300 nan 0.000 0.478 218 M N 0.055 119.870 119.600 0.358 0.000 2.073 218 M HA -0.267 4.224 4.480 0.020 0.000 0.258 218 M C 2.216 178.562 176.300 0.076 0.000 1.070 218 M CA 2.075 57.514 55.300 0.233 0.000 1.103 218 M CB -0.538 32.314 32.600 0.419 0.000 1.321 218 M HN 0.370 nan 8.290 nan 0.000 0.405 219 L N -0.300 120.981 121.223 0.097 0.000 1.989 219 L HA -0.291 4.060 4.340 0.020 0.000 0.211 219 L C 2.708 179.591 176.870 0.022 0.000 1.071 219 L CA 1.939 56.815 54.840 0.060 0.000 0.749 219 L CB -0.954 41.138 42.059 0.056 0.000 0.890 219 L HN 0.523 nan 8.230 nan 0.000 0.431 220 Q N 0.085 119.879 119.800 -0.011 0.000 2.045 220 Q HA -0.259 4.092 4.340 0.020 0.000 0.206 220 Q C 2.277 178.239 176.000 -0.063 0.000 0.991 220 Q CA 1.922 57.702 55.803 -0.038 0.000 0.851 220 Q CB 0.039 28.739 28.738 -0.063 0.000 0.911 220 Q HN 0.429 nan 8.270 nan 0.000 0.418 221 I N 0.678 121.139 120.570 -0.182 0.000 2.179 221 I HA -0.254 3.928 4.170 0.020 0.000 0.242 221 I C 2.501 178.681 176.117 0.105 0.000 1.088 221 I CA 0.743 61.961 61.300 -0.137 0.000 1.357 221 I CB -1.387 36.430 38.000 -0.306 0.000 1.051 221 I HN 0.336 nan 8.210 nan 0.000 0.409 222 L N 1.504 122.779 121.223 0.085 0.000 1.990 222 L HA -0.274 4.078 4.340 0.020 0.000 0.213 222 L C 2.206 179.166 176.870 0.149 0.000 1.072 222 L CA 2.187 57.117 54.840 0.150 0.000 0.755 222 L CB -0.904 41.229 42.059 0.122 0.000 0.889 222 L HN 0.174 nan 8.230 nan 0.000 0.432 223 D N -1.429 119.031 120.400 0.100 0.000 2.104 223 D HA -0.300 4.352 4.640 0.020 0.000 0.194 223 D C 2.074 178.412 176.300 0.063 0.000 0.994 223 D CA 1.643 55.687 54.000 0.074 0.000 0.830 223 D CB -0.310 40.522 40.800 0.053 0.000 0.959 223 D HN 0.427 nan 8.370 nan 0.000 0.452 224 F N -0.291 119.602 119.950 -0.096 0.000 2.046 224 F HA -0.238 4.300 4.527 0.019 0.000 0.297 224 F C 2.006 177.689 175.800 -0.196 0.000 1.123 224 F CA 1.636 59.518 58.000 -0.197 0.000 1.199 224 F CB -0.645 38.147 39.000 -0.347 0.000 0.972 224 F HN 0.044 nan 8.300 nan 0.000 0.474 225 Y N -0.100 120.295 120.300 0.159 0.000 2.314 225 Y HA -0.178 4.385 4.550 0.021 0.000 0.293 225 Y C 2.666 178.539 175.900 -0.044 0.000 1.129 225 Y CA 1.461 59.580 58.100 0.032 0.000 1.201 225 Y CB -0.832 37.718 38.460 0.150 0.000 0.999 225 Y HN 0.043 nan 8.280 nan 0.000 0.541 226 T N -0.081 114.553 114.554 0.134 0.000 2.684 226 T HA -0.225 4.136 4.350 0.020 0.000 0.267 226 T C 1.841 176.543 174.700 0.003 0.000 1.036 226 T CA 1.662 63.810 62.100 0.080 0.000 1.148 226 T CB -0.199 68.719 68.868 0.083 0.000 0.863 226 T HN 0.188 nan 8.240 nan 0.000 0.436 227 K N 0.301 120.661 120.400 -0.067 0.000 2.020 227 K HA -0.107 4.224 4.320 0.020 0.000 0.212 227 K C 2.177 178.698 176.600 -0.132 0.000 1.050 227 K CA 1.267 57.483 56.287 -0.118 0.000 0.929 227 K CB -0.504 31.879 32.500 -0.194 0.000 0.714 227 K HN 0.120 nan 8.250 nan 0.000 0.443 228 V N -0.414 119.385 119.914 -0.191 0.000 2.295 228 V HA -0.275 3.857 4.120 0.020 0.000 0.246 228 V C 2.416 178.481 176.094 -0.049 0.000 1.049 228 V CA 2.350 64.564 62.300 -0.144 0.000 1.024 228 V CB -1.016 30.710 31.823 -0.161 0.000 0.648 228 V HN 0.468 nan 8.190 nan 0.000 0.447 229 Y N -0.174 120.122 120.300 -0.006 0.000 2.788 229 Y HA 0.258 4.820 4.550 0.020 0.000 0.224 229 Y C 2.598 178.504 175.900 0.010 0.000 0.961 229 Y CA 1.207 59.316 58.100 0.015 0.000 1.023 229 Y CB -1.346 37.138 38.460 0.039 0.000 1.053 229 Y HN 0.246 nan 8.280 nan 0.000 0.465 230 E N 1.069 121.286 120.200 0.028 0.000 2.333 230 E HA -0.129 4.233 4.350 0.020 0.000 0.200 230 E C 1.700 178.296 176.600 -0.007 0.000 1.010 230 E CA 2.191 58.601 56.400 0.017 0.000 0.841 230 E CB -1.489 28.232 29.700 0.036 0.000 0.757 230 E HN 1.006 nan 8.360 nan 0.000 0.508 231 K N -0.131 120.262 120.400 -0.012 0.000 2.569 231 K HA 0.409 4.741 4.320 0.020 0.000 0.193 231 K C 1.999 178.576 176.600 -0.039 0.000 1.026 231 K CA 1.266 57.535 56.287 -0.029 0.000 1.093 231 K CB -1.092 31.388 32.500 -0.033 0.000 0.849 231 K HN 0.730 nan 8.250 nan 0.000 0.509 232 E N -0.657 119.524 120.200 -0.033 0.000 2.371 232 E HA 0.160 4.522 4.350 0.020 0.000 0.194 232 E C 1.144 177.723 176.600 -0.035 0.000 1.012 232 E CA 0.932 57.313 56.400 -0.032 0.000 0.860 232 E CB -0.782 28.905 29.700 -0.022 0.000 0.811 232 E HN 1.043 nan 8.360 nan 0.000 0.502 233 H N -2.599 116.446 119.070 -0.041 0.000 2.824 233 H HA 0.704 5.271 4.556 0.020 0.000 0.345 233 H C 0.209 175.491 175.328 -0.076 0.000 1.252 233 H CA -0.134 55.883 56.048 -0.052 0.000 1.246 233 H CB 0.784 30.517 29.762 -0.048 0.000 1.908 233 H HN 0.332 nan 8.280 nan 0.000 0.601 234 D N 0.976 121.320 120.400 -0.093 0.000 2.943 234 D HA 0.495 5.147 4.640 0.020 0.000 0.249 234 D C 0.139 176.310 176.300 -0.215 0.000 1.231 234 D CA 0.161 54.081 54.000 -0.134 0.000 0.979 234 D CB -0.903 39.831 40.800 -0.110 0.000 1.053 234 D HN 1.013 nan 8.370 nan 0.000 0.504 235 T N -2.731 111.675 114.554 -0.247 0.000 2.957 235 T HA 0.450 4.811 4.350 0.020 0.000 0.336 235 T C -0.303 174.230 174.700 -0.279 0.000 1.462 235 T CA -0.837 61.043 62.100 -0.367 0.000 1.073 235 T CB 0.341 69.094 68.868 -0.193 0.000 1.319 235 T HN 0.263 nan 8.240 nan 0.000 0.485 236 Y N 0.916 121.220 120.300 0.007 0.000 2.546 236 Y HA 0.424 4.986 4.550 0.019 0.000 0.351 236 Y C 1.660 177.578 175.900 0.030 0.000 1.266 236 Y CA 0.261 58.375 58.100 0.024 0.000 1.487 236 Y CB 0.142 38.628 38.460 0.043 0.000 1.365 236 Y HN 1.039 nan 8.280 nan 0.000 0.642 237 G N 0.462 109.397 108.800 0.225 0.000 2.547 237 G HA2 0.591 4.563 3.960 0.020 0.000 0.291 237 G HA3 0.591 4.563 3.960 0.020 0.000 0.291 237 G C -1.153 173.840 174.900 0.155 0.000 1.211 237 G CA -1.033 44.156 45.100 0.149 0.000 0.950 237 G HN 0.603 nan 8.290 nan 0.000 0.504 238 K N -1.258 119.187 120.400 0.075 0.000 2.502 238 K HA 0.572 4.903 4.320 0.020 0.000 0.257 238 K C -0.991 175.492 176.600 -0.194 0.000 0.938 238 K CA -0.839 55.443 56.287 -0.008 0.000 0.819 238 K CB 1.987 34.432 32.500 -0.092 0.000 1.333 238 K HN 0.491 nan 8.250 nan 0.000 0.434 239 V N -0.232 119.593 119.914 -0.148 0.000 2.539 239 V HA 0.386 4.518 4.120 0.020 0.000 0.292 239 V C 0.032 175.900 176.094 -0.375 0.000 1.045 239 V CA -0.285 61.922 62.300 -0.156 0.000 0.945 239 V CB 0.819 32.680 31.823 0.064 0.000 0.993 239 V HN 0.951 nan 8.190 nan 0.000 0.464 240 H N 1.284 120.359 119.070 0.008 0.000 2.356 240 H HA 0.194 4.762 4.556 0.019 0.000 0.306 240 H C 1.486 176.798 175.328 -0.026 0.000 1.142 240 H CA 0.954 56.987 56.048 -0.024 0.000 1.673 240 H CB -0.385 29.384 29.762 0.011 0.000 1.505 240 H HN 0.659 nan 8.280 nan 0.000 0.638 241 D N 1.784 122.278 120.400 0.157 0.000 2.347 241 D HA -0.203 4.449 4.640 0.020 0.000 0.189 241 D C -0.778 175.563 176.300 0.068 0.000 1.020 241 D CA 2.244 56.292 54.000 0.081 0.000 0.875 241 D CB -1.643 39.191 40.800 0.057 0.000 0.928 241 D HN 0.385 nan 8.370 nan 0.000 0.454 242 P HA -0.165 nan 4.420 nan 0.000 0.217 242 P C 1.328 178.739 177.300 0.184 0.000 1.151 242 P CA 1.139 64.319 63.100 0.134 0.000 0.849 242 P CB -0.227 31.587 31.700 0.191 0.000 0.787 243 C N -0.143 119.211 119.300 0.089 0.000 2.403 243 C HA -0.100 4.372 4.460 0.020 0.000 0.277 243 C C 3.136 178.168 174.990 0.070 0.000 1.248 243 C CA 1.267 60.286 59.018 0.001 0.000 1.762 243 C CB -1.810 25.818 27.740 -0.186 0.000 2.014 243 C HN 0.282 nan 8.230 nan 0.000 0.486 244 A N 0.262 123.115 122.820 0.056 0.000 1.877 244 A HA -0.099 4.232 4.320 0.020 0.000 0.216 244 A C 2.282 179.931 177.584 0.109 0.000 1.186 244 A CA 2.219 54.291 52.037 0.059 0.000 0.620 244 A CB -0.760 18.254 19.000 0.023 0.000 0.822 244 A HN 0.367 nan 8.150 nan 0.000 0.443 245 V N 0.048 120.015 119.914 0.090 0.000 2.343 245 V HA -0.259 3.872 4.120 0.020 0.000 0.247 245 V C 3.047 179.195 176.094 0.090 0.000 1.051 245 V CA 1.908 64.254 62.300 0.078 0.000 1.036 245 V CB -1.419 30.441 31.823 0.062 0.000 0.654 245 V HN 0.620 nan 8.190 nan 0.000 0.451 246 A N -0.624 122.272 122.820 0.127 0.000 1.883 246 A HA -0.315 4.017 4.320 0.020 0.000 0.217 246 A C 2.185 179.842 177.584 0.122 0.000 1.186 246 A CA 2.310 54.425 52.037 0.131 0.000 0.624 246 A CB -0.894 18.268 19.000 0.271 0.000 0.822 246 A HN 0.677 nan 8.150 nan 0.000 0.444 247 Y N 0.641 120.959 120.300 0.030 0.000 2.165 247 Y HA -0.206 4.353 4.550 0.015 0.000 0.286 247 Y C 2.261 178.161 175.900 0.000 0.000 1.155 247 Y CA 2.023 60.130 58.100 0.012 0.000 1.164 247 Y CB -0.202 38.257 38.460 -0.001 0.000 0.978 247 Y HN 0.081 nan 8.280 nan 0.000 0.513 248 V N 0.825 120.753 119.914 0.024 0.000 2.407 248 V HA -0.328 3.804 4.120 0.020 0.000 0.248 248 V C 2.258 178.279 176.094 -0.123 0.000 1.055 248 V CA 2.081 64.335 62.300 -0.076 0.000 1.049 248 V CB -0.624 31.207 31.823 0.014 0.000 0.662 248 V HN 0.486 nan 8.190 nan 0.000 0.455 249 I N -0.372 120.154 120.570 -0.074 0.000 2.353 249 I HA -0.029 4.153 4.170 0.020 0.000 0.248 249 I C 0.694 176.753 176.117 -0.096 0.000 1.119 249 I CA 1.191 62.451 61.300 -0.067 0.000 1.417 249 I CB 0.062 38.040 38.000 -0.036 0.000 1.078 249 I HN 0.329 nan 8.210 nan 0.000 0.421 250 D N -0.301 120.024 120.400 -0.126 0.000 2.354 250 D HA 0.176 4.828 4.640 0.020 0.000 0.230 250 D C -2.203 173.979 176.300 -0.196 0.000 1.361 250 D CA -1.716 52.206 54.000 -0.129 0.000 0.992 250 D CB 1.615 42.382 40.800 -0.054 0.000 1.409 250 D HN -0.228 nan 8.370 nan 0.000 0.573 251 P HA -0.080 nan 4.420 nan 0.000 0.223 251 P C 1.174 178.447 177.300 -0.046 0.000 1.144 251 P CA 1.130 63.977 63.100 -0.421 0.000 0.783 251 P CB 0.078 31.532 31.700 -0.410 0.000 0.771 252 T N -4.122 110.415 114.554 -0.028 0.000 3.194 252 T HA 0.036 4.398 4.350 0.020 0.000 0.251 252 T C 1.275 176.012 174.700 0.062 0.000 1.132 252 T CA 0.190 62.308 62.100 0.031 0.000 1.028 252 T CB -1.141 67.737 68.868 0.017 0.000 0.976 252 T HN -0.111 nan 8.240 nan 0.000 0.535 253 V N 1.172 121.134 119.914 0.079 0.000 3.129 253 V HA 0.313 4.445 4.120 0.020 0.000 0.259 253 V C 1.006 177.168 176.094 0.114 0.000 1.116 253 V CA 0.892 63.255 62.300 0.104 0.000 1.127 253 V CB -1.191 30.707 31.823 0.126 0.000 0.742 253 V HN 0.829 nan 8.190 nan 0.000 0.474 254 M N -1.093 118.590 119.600 0.139 0.000 2.534 254 M HA 0.539 5.031 4.480 0.020 0.000 0.280 254 M C -0.609 175.767 176.300 0.126 0.000 1.217 254 M CA -0.579 54.791 55.300 0.117 0.000 0.893 254 M CB 2.039 34.697 32.600 0.098 0.000 1.730 254 M HN -0.008 nan 8.290 nan 0.000 0.483 255 T N 0.047 114.655 114.554 0.091 0.000 2.909 255 T HA 0.762 5.124 4.350 0.020 0.000 0.289 255 T C 0.084 174.826 174.700 0.069 0.000 1.005 255 T CA 0.048 62.197 62.100 0.081 0.000 1.084 255 T CB 1.242 70.149 68.868 0.065 0.000 0.975 255 T HN 0.938 nan 8.240 nan 0.000 0.509 256 T N -0.408 114.184 114.554 0.063 0.000 2.906 256 T HA 0.671 5.032 4.350 0.020 0.000 0.295 256 T C -1.150 173.569 174.700 0.032 0.000 1.075 256 T CA -0.961 61.159 62.100 0.033 0.000 1.005 256 T CB 2.159 71.031 68.868 0.008 0.000 1.136 256 T HN 0.806 nan 8.240 nan 0.000 0.498 257 E N 0.166 120.376 120.200 0.016 0.000 2.256 257 E HA 0.387 4.748 4.350 0.020 0.000 0.268 257 E C -0.671 175.919 176.600 -0.017 0.000 0.877 257 E CA -0.812 55.602 56.400 0.024 0.000 0.757 257 E CB 1.396 31.143 29.700 0.078 0.000 1.183 257 E HN 0.475 nan 8.360 nan 0.000 0.418 258 R N 2.772 123.265 120.500 -0.013 0.000 2.248 258 R HA 0.258 4.610 4.340 0.020 0.000 0.337 258 R C -0.616 175.638 176.300 -0.077 0.000 1.085 258 R CA -0.219 55.859 56.100 -0.037 0.000 0.934 258 R CB 0.229 30.522 30.300 -0.013 0.000 1.034 258 R HN 0.314 nan 8.270 nan 0.000 0.465 259 V N 0.767 120.593 119.914 -0.147 0.000 3.012 259 V HA 0.527 4.659 4.120 0.020 0.000 0.307 259 V C -2.611 173.359 176.094 -0.206 0.000 1.166 259 V CA -2.853 59.304 62.300 -0.238 0.000 0.974 259 V CB 2.222 33.721 31.823 -0.539 0.000 1.040 259 V HN 0.505 nan 8.190 nan 0.000 0.428 260 P HA 0.324 nan 4.420 nan 0.000 0.269 260 P C -0.780 176.434 177.300 -0.143 0.000 1.209 260 P CA 0.130 63.164 63.100 -0.110 0.000 0.776 260 P CB 1.342 32.992 31.700 -0.082 0.000 0.876 261 V N 2.290 122.159 119.914 -0.075 0.000 2.841 261 V HA 0.507 4.639 4.120 0.020 0.000 0.310 261 V C -0.359 175.662 176.094 -0.122 0.000 1.090 261 V CA -0.329 61.899 62.300 -0.120 0.000 0.930 261 V CB 2.304 34.067 31.823 -0.100 0.000 1.014 261 V HN 0.534 nan 8.190 nan 0.000 0.425 262 D N 1.596 121.880 120.400 -0.192 0.000 2.579 262 D HA 0.591 5.243 4.640 0.020 0.000 0.257 262 D C -1.508 174.671 176.300 -0.201 0.000 1.176 262 D CA -0.423 53.475 54.000 -0.170 0.000 0.914 262 D CB 2.258 43.015 40.800 -0.073 0.000 1.431 262 D HN 0.292 nan 8.370 nan 0.000 0.454 263 I N 1.709 122.228 120.570 -0.085 0.000 2.362 263 I HA 0.248 4.430 4.170 0.020 0.000 0.289 263 I C 0.227 176.393 176.117 0.082 0.000 0.994 263 I CA -0.764 60.525 61.300 -0.019 0.000 1.158 263 I CB 0.924 38.953 38.000 0.047 0.000 1.315 263 I HN 0.354 nan 8.210 nan 0.000 0.451 264 E N 5.841 126.054 120.200 0.023 0.000 2.324 264 E HA 0.187 4.549 4.350 0.020 0.000 0.271 264 E C -0.071 176.538 176.600 0.014 0.000 1.028 264 E CA 0.308 56.722 56.400 0.024 0.000 0.890 264 E CB 0.820 30.528 29.700 0.013 0.000 1.004 264 E HN 0.599 nan 8.360 nan 0.000 0.431 265 L N 3.582 124.799 121.223 -0.010 0.000 2.672 265 L HA 0.230 4.582 4.340 0.020 0.000 0.236 265 L C 0.772 177.614 176.870 -0.045 0.000 1.092 265 L CA 0.497 55.309 54.840 -0.046 0.000 0.887 265 L CB -0.083 41.911 42.059 -0.109 0.000 1.168 265 L HN 0.671 nan 8.230 nan 0.000 0.502 266 N N -1.076 117.607 118.700 -0.029 0.000 2.240 266 N HA 0.111 4.863 4.740 0.020 0.000 0.240 266 N C 0.629 176.134 175.510 -0.009 0.000 1.277 266 N CA -0.330 52.706 53.050 -0.024 0.000 0.873 266 N CB 0.661 39.131 38.487 -0.029 0.000 1.222 266 N HN 0.003 nan 8.380 nan 0.000 0.507 267 G N 0.139 108.939 108.800 0.001 0.000 2.364 267 G HA2 0.425 4.396 3.960 0.020 0.000 0.267 267 G HA3 0.425 4.396 3.960 0.020 0.000 0.267 267 G C 1.035 175.945 174.900 0.016 0.000 1.233 267 G CA -0.180 44.925 45.100 0.008 0.000 0.885 267 G HN 0.282 nan 8.290 nan 0.000 0.490 268 A N 2.563 125.390 122.820 0.012 0.000 1.948 268 A HA -0.072 4.259 4.320 0.020 0.000 0.220 268 A C 2.031 179.630 177.584 0.025 0.000 1.177 268 A CA 1.471 53.518 52.037 0.016 0.000 0.636 268 A CB -0.147 18.858 19.000 0.009 0.000 0.815 268 A HN 0.648 nan 8.150 nan 0.000 0.449 269 L N -2.067 119.169 121.223 0.021 0.000 2.749 269 L HA 0.088 4.440 4.340 0.020 0.000 0.242 269 L C 2.072 178.955 176.870 0.021 0.000 1.103 269 L CA 0.942 55.793 54.840 0.017 0.000 0.906 269 L CB 0.028 42.088 42.059 0.002 0.000 1.228 269 L HN 0.433 nan 8.230 nan 0.000 0.517 270 T N -4.530 110.039 114.554 0.026 0.000 3.040 270 T HA 0.078 4.440 4.350 0.020 0.000 0.250 270 T C 0.901 175.633 174.700 0.053 0.000 1.058 270 T CA -0.098 62.019 62.100 0.028 0.000 0.988 270 T CB -0.320 68.558 68.868 0.016 0.000 0.993 270 T HN -0.039 nan 8.240 nan 0.000 0.519 271 T N 2.474 117.070 114.554 0.070 0.000 2.849 271 T HA 0.374 4.736 4.350 0.020 0.000 0.289 271 T C 1.522 176.307 174.700 0.141 0.000 1.010 271 T CA 1.408 63.549 62.100 0.068 0.000 1.161 271 T CB -0.129 68.759 68.868 0.033 0.000 0.989 271 T HN 0.847 nan 8.240 nan 0.000 0.523 272 G N 3.222 112.073 108.800 0.084 0.000 2.232 272 G HA2 -0.250 3.722 3.960 0.020 0.000 0.226 272 G HA3 -0.250 3.722 3.960 0.020 0.000 0.226 272 G C 0.224 175.165 174.900 0.069 0.000 0.996 272 G CA 0.101 45.277 45.100 0.127 0.000 0.626 272 G HN 0.803 nan 8.290 nan 0.000 0.509 273 M N 2.988 122.610 119.600 0.036 0.000 2.245 273 M HA 0.499 4.991 4.480 0.020 0.000 0.344 273 M C 0.826 177.094 176.300 -0.053 0.000 1.170 273 M CA 0.910 56.206 55.300 -0.007 0.000 1.135 273 M CB 0.583 33.183 32.600 0.001 0.000 1.574 273 M HN 0.423 nan 8.290 nan 0.000 0.452 274 T N 3.037 117.542 114.554 -0.081 0.000 2.811 274 T HA 0.459 4.821 4.350 0.020 0.000 0.309 274 T C -0.248 174.394 174.700 -0.096 0.000 1.005 274 T CA -0.998 60.999 62.100 -0.172 0.000 0.955 274 T CB -0.275 68.465 68.868 -0.213 0.000 0.970 274 T HN 0.481 nan 8.240 nan 0.000 0.496 275 V N 2.975 122.828 119.914 -0.102 0.000 2.439 275 V HA 0.559 4.690 4.120 0.020 0.000 0.271 275 V C 0.684 176.718 176.094 -0.101 0.000 1.040 275 V CA -0.684 61.583 62.300 -0.054 0.000 1.002 275 V CB -0.213 31.587 31.823 -0.039 0.000 1.000 275 V HN 1.111 nan 8.190 nan 0.000 0.477 276 A N 3.629 126.393 122.820 -0.093 0.000 2.304 276 A HA 0.543 4.875 4.320 0.020 0.000 0.314 276 A C -0.282 177.112 177.584 -0.317 0.000 1.187 276 A CA -0.550 51.314 52.037 -0.289 0.000 0.810 276 A CB 0.831 19.558 19.000 -0.455 0.000 1.183 276 A HN 0.721 nan 8.150 nan 0.000 0.487 277 D N 2.716 122.924 120.400 -0.320 0.000 2.453 277 D HA 0.270 4.922 4.640 0.020 0.000 0.223 277 D C -0.182 175.971 176.300 -0.246 0.000 1.183 277 D CA -0.040 53.848 54.000 -0.186 0.000 0.933 277 D CB -0.238 40.500 40.800 -0.105 0.000 1.038 277 D HN 0.435 nan 8.370 nan 0.000 0.513 278 F N 1.589 121.527 119.950 -0.020 0.000 2.797 278 F HA 0.169 4.710 4.527 0.023 0.000 0.302 278 F C 1.584 177.392 175.800 0.012 0.000 1.130 278 F CA -0.292 57.691 58.000 -0.028 0.000 1.387 278 F CB 0.189 39.165 39.000 -0.039 0.000 1.107 278 F HN -0.052 nan 8.300 nan 0.000 0.577 279 R N 0.084 120.680 120.500 0.159 0.000 2.698 279 R HA -0.094 4.258 4.340 0.020 0.000 0.266 279 R C 1.153 177.566 176.300 0.188 0.000 1.026 279 R CA 0.152 56.337 56.100 0.140 0.000 1.102 279 R CB 0.101 30.462 30.300 0.102 0.000 0.978 279 R HN 0.309 nan 8.270 nan 0.000 0.436 280 Y N 2.085 122.415 120.300 0.050 0.000 1.807 280 Y HA -0.319 4.242 4.550 0.019 0.000 0.160 280 Y C -0.744 175.173 175.900 0.028 0.000 1.054 280 Y CA 1.140 59.261 58.100 0.036 0.000 0.792 280 Y CB -0.880 37.596 38.460 0.026 0.000 0.659 280 Y HN 0.495 nan 8.280 nan 0.000 0.624 281 P HA 0.186 nan 4.420 nan 0.000 0.291 281 P C -1.344 175.977 177.300 0.035 0.000 1.340 281 P CA 0.121 63.233 63.100 0.020 0.000 0.799 281 P CB 0.814 32.493 31.700 -0.036 0.000 0.917 282 R N 4.133 124.651 120.500 0.030 0.000 2.357 282 R HA 0.391 4.742 4.340 0.020 0.000 0.296 282 R C -1.835 174.466 176.300 0.000 0.000 1.052 282 R CA -1.758 54.351 56.100 0.016 0.000 0.988 282 R CB -0.361 29.951 30.300 0.021 0.000 1.025 282 R HN 0.446 nan 8.270 nan 0.000 0.469 283 P HA 0.086 nan 4.420 nan 0.000 0.268 283 P C 0.167 177.463 177.300 -0.006 0.000 1.205 283 P CA -0.272 62.823 63.100 -0.008 0.000 0.771 283 P CB 0.811 32.504 31.700 -0.011 0.000 0.858 284 K N 1.336 121.733 120.400 -0.005 0.000 2.057 284 K HA -0.028 4.304 4.320 0.020 0.000 0.207 284 K C 0.420 177.020 176.600 0.000 0.000 1.049 284 K CA 1.011 57.296 56.287 -0.002 0.000 0.931 284 K CB -0.259 32.240 32.500 -0.002 0.000 0.714 284 K HN 0.442 nan 8.250 nan 0.000 0.440 285 N N 0.801 119.501 118.700 -0.000 0.000 2.437 285 N HA 0.133 4.885 4.740 0.020 0.000 0.259 285 N C -1.341 174.170 175.510 0.002 0.000 0.983 285 N CA -0.229 52.823 53.050 0.003 0.000 0.937 285 N CB 1.553 40.043 38.487 0.005 0.000 1.122 285 N HN 0.054 nan 8.380 nan 0.000 0.499 286 C N 2.724 122.026 119.300 0.003 0.000 2.522 286 C HA 0.340 4.812 4.460 0.020 0.000 0.344 286 C C 1.281 176.276 174.990 0.009 0.000 1.104 286 C CA -0.685 58.333 59.018 -0.000 0.000 1.317 286 C CB 0.014 27.745 27.740 -0.015 0.000 1.896 286 C HN 0.770 nan 8.230 nan 0.000 0.443 287 R N 1.843 122.355 120.500 0.021 0.000 2.307 287 R HA 0.088 4.440 4.340 0.020 0.000 0.199 287 R C 0.856 177.166 176.300 0.017 0.000 1.000 287 R CA 0.632 56.751 56.100 0.032 0.000 1.023 287 R CB -0.225 30.113 30.300 0.064 0.000 0.908 287 R HN 0.769 nan 8.270 nan 0.000 0.473 288 T N -0.803 113.759 114.554 0.014 0.000 2.918 288 T HA 0.464 4.825 4.350 0.020 0.000 0.286 288 T C -0.625 174.063 174.700 -0.020 0.000 1.026 288 T CA -0.937 61.168 62.100 0.008 0.000 1.031 288 T CB 1.985 70.895 68.868 0.071 0.000 1.046 288 T HN 0.264 nan 8.240 nan 0.000 0.479 289 Q N 0.368 120.150 119.800 -0.031 0.000 2.435 289 Q HA 0.666 5.018 4.340 0.020 0.000 0.282 289 Q C -1.419 174.549 176.000 -0.054 0.000 1.020 289 Q CA -1.316 54.456 55.803 -0.053 0.000 0.820 289 Q CB 2.107 30.818 28.738 -0.044 0.000 1.436 289 Q HN 0.821 nan 8.270 nan 0.000 0.395 290 V N -1.452 118.428 119.914 -0.056 0.000 2.815 290 V HA 0.976 5.107 4.120 0.020 0.000 0.314 290 V C -0.141 175.958 176.094 0.008 0.000 1.064 290 V CA -0.429 61.867 62.300 -0.007 0.000 0.952 290 V CB 1.270 33.099 31.823 0.010 0.000 1.020 290 V HN 1.012 nan 8.190 nan 0.000 0.439 291 A N 3.026 125.865 122.820 0.032 0.000 2.354 291 A HA 0.713 5.045 4.320 0.020 0.000 0.269 291 A C 0.461 178.125 177.584 0.134 0.000 1.109 291 A CA 0.042 52.095 52.037 0.025 0.000 0.800 291 A CB 1.087 20.069 19.000 -0.029 0.000 1.045 291 A HN 1.234 nan 8.150 nan 0.000 0.489 292 V N 2.024 122.001 119.914 0.104 0.000 3.430 292 V HA 0.222 4.354 4.120 0.020 0.000 0.211 292 V C 0.745 176.897 176.094 0.095 0.000 1.173 292 V CA 1.062 63.445 62.300 0.138 0.000 1.310 292 V CB -0.530 31.350 31.823 0.094 0.000 1.361 292 V HN 0.857 nan 8.190 nan 0.000 0.512 293 K N 0.843 121.288 120.400 0.074 0.000 2.138 293 K HA 0.605 4.937 4.320 0.020 0.000 0.263 293 K C -1.140 175.498 176.600 0.062 0.000 0.965 293 K CA -0.413 55.915 56.287 0.068 0.000 0.868 293 K CB 1.676 34.216 32.500 0.065 0.000 1.083 293 K HN 0.250 nan 8.250 nan 0.000 0.443 294 L N 2.548 123.807 121.223 0.061 0.000 2.334 294 L HA 0.435 4.787 4.340 0.020 0.000 0.276 294 L C -0.916 176.014 176.870 0.101 0.000 1.014 294 L CA -0.288 54.579 54.840 0.046 0.000 0.815 294 L CB 1.741 43.780 42.059 -0.033 0.000 1.268 294 L HN 0.715 nan 8.230 nan 0.000 0.428 295 D N 3.362 123.826 120.400 0.107 0.000 2.483 295 D HA 0.008 4.660 4.640 0.020 0.000 0.220 295 D C 1.032 177.464 176.300 0.221 0.000 1.173 295 D CA 0.040 54.133 54.000 0.156 0.000 0.964 295 D CB -0.018 40.859 40.800 0.128 0.000 1.046 295 D HN 0.586 nan 8.370 nan 0.000 0.517 296 F N 2.932 122.953 119.950 0.119 0.000 2.048 296 F HA -0.355 4.184 4.527 0.020 0.000 0.296 296 F C 1.731 177.721 175.800 0.317 0.000 1.109 296 F CA 1.991 60.115 58.000 0.207 0.000 1.214 296 F CB 0.237 39.359 39.000 0.204 0.000 0.963 296 F HN 0.326 nan 8.300 nan 0.000 0.491 297 D N -0.003 120.682 120.400 0.475 0.000 2.087 297 D HA -0.234 4.417 4.640 0.020 0.000 0.192 297 D C 2.246 178.670 176.300 0.206 0.000 0.993 297 D CA 1.616 55.822 54.000 0.343 0.000 0.828 297 D CB -0.642 40.317 40.800 0.265 0.000 0.968 297 D HN 0.327 nan 8.370 nan 0.000 0.448 298 K N -0.054 120.444 120.400 0.163 0.000 2.113 298 K HA -0.191 4.141 4.320 0.020 0.000 0.208 298 K C 2.185 178.826 176.600 0.068 0.000 1.047 298 K CA 0.821 57.169 56.287 0.101 0.000 0.928 298 K CB -0.238 32.318 32.500 0.094 0.000 0.716 298 K HN 0.048 nan 8.250 nan 0.000 0.446 299 F N -0.029 119.870 119.950 -0.084 0.000 2.031 299 F HA -0.190 4.348 4.527 0.019 0.000 0.295 299 F C 1.739 177.398 175.800 -0.235 0.000 1.133 299 F CA 1.725 59.586 58.000 -0.231 0.000 1.188 299 F CB -0.808 37.932 39.000 -0.432 0.000 0.974 299 F HN 0.086 nan 8.300 nan 0.000 0.473 300 W N 0.156 121.262 121.300 -0.324 0.000 2.342 300 W HA -0.232 4.441 4.660 0.022 0.000 0.297 300 W C 2.703 179.047 176.519 -0.291 0.000 1.213 300 W CA 1.255 58.347 57.345 -0.421 0.000 1.251 300 W CB -1.016 28.293 29.460 -0.252 0.000 1.136 300 W HN 0.124 nan 8.180 nan 0.000 0.526 301 C N -0.207 119.130 119.300 0.061 0.000 2.401 301 C HA -0.242 4.230 4.460 0.020 0.000 0.276 301 C C 2.616 177.580 174.990 -0.044 0.000 1.233 301 C CA 0.808 59.841 59.018 0.025 0.000 1.753 301 C CB -1.549 26.211 27.740 0.033 0.000 2.029 301 C HN 0.333 nan 8.230 nan 0.000 0.478 302 L N 0.395 121.544 121.223 -0.123 0.000 2.042 302 L HA -0.151 4.201 4.340 0.020 0.000 0.210 302 L C 2.621 179.397 176.870 -0.157 0.000 1.076 302 L CA 1.317 56.070 54.840 -0.145 0.000 0.749 302 L CB -0.797 41.148 42.059 -0.189 0.000 0.893 302 L HN 0.235 nan 8.230 nan 0.000 0.432 303 V N -0.078 119.681 119.914 -0.257 0.000 2.295 303 V HA -0.289 3.843 4.120 0.020 0.000 0.246 303 V C 2.458 178.550 176.094 -0.002 0.000 1.049 303 V CA 1.477 63.688 62.300 -0.149 0.000 1.024 303 V CB -0.372 31.346 31.823 -0.175 0.000 0.648 303 V HN 0.258 nan 8.190 nan 0.000 0.447 304 I N 0.662 121.249 120.570 0.028 0.000 2.099 304 I HA -0.281 3.901 4.170 0.020 0.000 0.239 304 I C 2.468 178.586 176.117 0.002 0.000 1.066 304 I CA 2.520 63.838 61.300 0.031 0.000 1.324 304 I CB -1.324 36.692 38.000 0.027 0.000 1.037 304 I HN 0.457 nan 8.210 nan 0.000 0.401 305 D N 0.814 121.206 120.400 -0.013 0.000 2.154 305 D HA -0.227 4.425 4.640 0.020 0.000 0.190 305 D C 2.138 178.422 176.300 -0.027 0.000 1.003 305 D CA 2.200 56.187 54.000 -0.022 0.000 0.849 305 D CB 0.059 40.842 40.800 -0.029 0.000 0.942 305 D HN 0.331 nan 8.370 nan 0.000 0.446 306 A N 0.076 122.880 122.820 -0.027 0.000 1.865 306 A HA -0.141 4.191 4.320 0.020 0.000 0.217 306 A C 2.536 180.104 177.584 -0.027 0.000 1.191 306 A CA 1.481 53.504 52.037 -0.024 0.000 0.623 306 A CB -1.032 17.969 19.000 0.002 0.000 0.826 306 A HN 0.410 nan 8.150 nan 0.000 0.444 307 L N -1.044 120.172 121.223 -0.011 0.000 2.042 307 L HA -0.259 4.093 4.340 0.020 0.000 0.210 307 L C 2.681 179.520 176.870 -0.052 0.000 1.076 307 L CA 1.968 56.784 54.840 -0.040 0.000 0.749 307 L CB -0.555 41.506 42.059 0.004 0.000 0.893 307 L HN 0.522 nan 8.230 nan 0.000 0.432 308 E N -0.223 119.958 120.200 -0.033 0.000 2.058 308 E HA -0.246 4.116 4.350 0.020 0.000 0.194 308 E C 2.315 178.889 176.600 -0.044 0.000 0.997 308 E CA 1.274 57.654 56.400 -0.033 0.000 0.801 308 E CB 0.066 29.752 29.700 -0.024 0.000 0.746 308 E HN 0.295 nan 8.360 nan 0.000 0.450 309 R N 0.001 120.471 120.500 -0.050 0.000 2.081 309 R HA -0.120 4.232 4.340 0.020 0.000 0.235 309 R C 2.281 178.536 176.300 -0.074 0.000 1.131 309 R CA 1.178 57.240 56.100 -0.063 0.000 0.960 309 R CB -0.251 30.004 30.300 -0.075 0.000 0.856 309 R HN 0.184 nan 8.270 nan 0.000 0.436 310 I N -0.100 120.422 120.570 -0.081 0.000 2.179 310 I HA -0.180 4.002 4.170 0.020 0.000 0.242 310 I C 1.656 177.736 176.117 -0.062 0.000 1.088 310 I CA 1.456 62.712 61.300 -0.073 0.000 1.357 310 I CB -0.569 37.369 38.000 -0.102 0.000 1.051 310 I HN 0.476 nan 8.210 nan 0.000 0.409 311 G N 0.225 108.984 108.800 -0.068 0.000 2.528 311 G HA2 -0.278 3.694 3.960 0.020 0.000 0.262 311 G HA3 -0.278 3.694 3.960 0.020 0.000 0.262 311 G C -0.236 174.629 174.900 -0.058 0.000 1.200 311 G CA 0.058 45.127 45.100 -0.052 0.000 0.951 311 G HN 0.289 nan 8.290 nan 0.000 0.566 312 D N 2.198 122.574 120.400 -0.040 0.000 2.462 312 D HA 0.521 5.173 4.640 0.020 0.000 0.249 312 D C -1.459 174.823 176.300 -0.029 0.000 1.117 312 D CA -0.552 53.426 54.000 -0.037 0.000 0.900 312 D CB 0.968 41.753 40.800 -0.024 0.000 1.039 312 D HN 0.296 nan 8.370 nan 0.000 0.516 313 P HA 0.000 nan 4.420 nan 0.000 0.216 313 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 313 P CB 0.000 31.688 31.700 -0.020 0.000 0.726