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 2chg_1_D DATA FIRST_RESID 4 DATA SEQUENCE FEIWVEKYRP RTLDEVVGQD EVIQRLKGYV ERKNIPHLLF SGPPGTGKTA DATA SEQUENCE TAIALARDLF GENWRDNFIE MNASDERGID VVRHKIKEFA RTAPIGGAPF DATA SEQUENCE KIIFLDEADA LTADAQAALR RTMEMYSKSC RFILSCNYVS RIIEPIQSRC DATA SEQUENCE AVFRFKPVPK EAMKKRLLEI CEKEGVKITE DGLEALIYIS GGDFRKAINA DATA SEQUENCE LQGAAAIGEV VDADTIYQIT A 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.831 175.800 0.051 0.000 0.967 4 F CA 0.000 58.021 58.000 0.035 0.000 1.383 4 F CB 0.000 39.013 39.000 0.022 0.000 1.145 5 E N 6.573 126.170 120.200 -1.005 0.000 2.649 5 E HA 0.449 4.595 4.350 -0.339 0.000 0.308 5 E C -1.848 174.423 176.600 -0.548 0.000 1.017 5 E CA -0.644 55.419 56.400 -0.562 0.000 0.848 5 E CB 1.565 31.189 29.700 -0.126 0.000 1.240 5 E HN 0.736 nan 8.360 nan 0.000 0.421 6 I N 0.674 121.026 120.570 -0.363 0.000 2.404 6 I HA 0.440 4.406 4.170 -0.339 0.000 0.293 6 I C 0.297 176.501 176.117 0.146 0.000 0.992 6 I CA -0.804 60.411 61.300 -0.142 0.000 1.149 6 I CB 0.849 38.771 38.000 -0.129 0.000 1.315 6 I HN 0.586 nan 8.210 nan 0.000 0.446 7 W N 3.506 124.791 121.300 -0.025 0.000 2.595 7 W HA 0.046 4.481 4.660 -0.375 0.000 0.257 7 W C 1.977 178.568 176.519 0.120 0.000 1.267 7 W CA -0.005 57.409 57.345 0.114 0.000 1.300 7 W CB -0.720 28.870 29.460 0.217 0.000 1.120 7 W HN 0.433 nan 8.180 nan 0.000 0.618 8 V N 0.383 120.449 119.914 0.253 0.000 2.626 8 V HA -0.200 3.716 4.120 -0.339 0.000 0.252 8 V C 2.212 178.354 176.094 0.079 0.000 1.067 8 V CA 1.744 64.134 62.300 0.151 0.000 1.081 8 V CB -0.156 31.733 31.823 0.111 0.000 0.686 8 V HN 0.001 nan 8.190 nan 0.000 0.468 9 E N -0.363 119.867 120.200 0.050 0.000 2.099 9 E HA -0.070 4.077 4.350 -0.339 0.000 0.191 9 E C 2.138 178.687 176.600 -0.085 0.000 0.962 9 E CA 0.454 56.849 56.400 -0.007 0.000 0.826 9 E CB -0.147 29.553 29.700 -0.000 0.000 0.788 9 E HN 0.475 nan 8.360 nan 0.000 0.461 10 K N 0.133 120.445 120.400 -0.147 0.000 2.113 10 K HA -0.153 3.963 4.320 -0.339 0.000 0.208 10 K C 0.682 176.878 176.600 -0.673 0.000 1.047 10 K CA 1.301 57.325 56.287 -0.439 0.000 0.928 10 K CB -0.028 32.129 32.500 -0.572 0.000 0.716 10 K HN 0.111 nan 8.250 nan 0.000 0.446 11 Y N 0.291 120.553 120.300 -0.064 0.000 2.720 11 Y HA 0.205 4.505 4.550 -0.417 0.000 0.277 11 Y C -0.021 175.807 175.900 -0.119 0.000 1.144 11 Y CA -0.774 57.264 58.100 -0.104 0.000 1.221 11 Y CB 0.435 38.829 38.460 -0.110 0.000 1.163 11 Y HN -0.061 nan 8.280 nan 0.000 0.537 12 R N 2.094 122.563 120.500 -0.052 0.000 2.442 12 R HA 0.217 4.354 4.340 -0.339 0.000 0.291 12 R C -2.687 173.538 176.300 -0.124 0.000 1.069 12 R CA -1.489 54.558 56.100 -0.089 0.000 1.022 12 R CB 0.337 30.584 30.300 -0.087 0.000 0.976 12 R HN -0.022 nan 8.270 nan 0.000 0.443 13 P HA -0.006 nan 4.420 nan 0.000 0.264 13 P C -0.515 176.665 177.300 -0.200 0.000 1.183 13 P CA 0.256 63.260 63.100 -0.159 0.000 0.763 13 P CB 0.608 32.214 31.700 -0.158 0.000 0.807 14 R N 0.052 120.436 120.500 -0.192 0.000 2.404 14 R HA 0.216 4.352 4.340 -0.339 0.000 0.237 14 R C 0.533 176.688 176.300 -0.242 0.000 0.907 14 R CA 0.336 56.293 56.100 -0.238 0.000 1.063 14 R CB 0.701 30.894 30.300 -0.179 0.000 1.134 14 R HN 0.442 nan 8.270 nan 0.000 0.529 15 T N -1.273 113.167 114.554 -0.190 0.000 2.843 15 T HA 0.171 4.317 4.350 -0.339 0.000 0.302 15 T C 0.251 174.866 174.700 -0.141 0.000 1.232 15 T CA -0.751 61.249 62.100 -0.166 0.000 1.009 15 T CB 1.191 69.985 68.868 -0.123 0.000 1.254 15 T HN -0.172 nan 8.240 nan 0.000 0.504 16 L N 1.801 122.951 121.223 -0.121 0.000 2.043 16 L HA -0.012 4.125 4.340 -0.339 0.000 0.212 16 L C 2.157 178.977 176.870 -0.083 0.000 1.075 16 L CA 1.895 56.677 54.840 -0.096 0.000 0.752 16 L CB -0.841 41.172 42.059 -0.077 0.000 0.891 16 L HN 0.715 nan 8.230 nan 0.000 0.432 17 D N -0.492 119.862 120.400 -0.077 0.000 2.309 17 D HA -0.159 4.277 4.640 -0.339 0.000 0.212 17 D C 1.822 178.082 176.300 -0.068 0.000 0.968 17 D CA 0.694 54.655 54.000 -0.065 0.000 0.882 17 D CB 0.167 40.933 40.800 -0.056 0.000 0.918 17 D HN 0.523 nan 8.370 nan 0.000 0.503 18 E N 0.250 120.400 120.200 -0.083 0.000 2.481 18 E HA -0.003 4.143 4.350 -0.339 0.000 0.195 18 E C 0.905 177.445 176.600 -0.100 0.000 1.047 18 E CA -0.156 56.190 56.400 -0.090 0.000 0.867 18 E CB 0.757 30.396 29.700 -0.101 0.000 0.858 18 E HN 0.058 nan 8.360 nan 0.000 0.513 19 V N 0.535 120.397 119.914 -0.087 0.000 2.649 19 V HA 0.250 4.166 4.120 -0.339 0.000 0.292 19 V C -0.106 175.965 176.094 -0.039 0.000 1.055 19 V CA -0.427 61.831 62.300 -0.070 0.000 1.023 19 V CB 1.498 33.300 31.823 -0.036 0.000 0.992 19 V HN -0.201 nan 8.190 nan 0.000 0.480 20 V N 5.500 125.411 119.914 -0.004 0.000 2.815 20 V HA 0.797 4.714 4.120 -0.339 0.000 0.314 20 V C 1.178 177.328 176.094 0.095 0.000 1.064 20 V CA 0.498 62.827 62.300 0.048 0.000 0.952 20 V CB 1.341 33.212 31.823 0.080 0.000 1.020 20 V HN 1.623 nan 8.190 nan 0.000 0.439 21 G N 2.799 111.638 108.800 0.065 0.000 2.155 21 G HA2 -0.198 3.558 3.960 -0.339 0.000 0.257 21 G HA3 -0.198 3.558 3.960 -0.339 0.000 0.257 21 G C 0.241 175.142 174.900 0.003 0.000 0.983 21 G CA 0.430 45.561 45.100 0.053 0.000 0.676 21 G HN 0.618 nan 8.290 nan 0.000 0.528 22 Q N -0.003 119.770 119.800 -0.046 0.000 2.139 22 Q HA 0.182 4.319 4.340 -0.339 0.000 0.301 22 Q C 0.681 176.590 176.000 -0.152 0.000 0.874 22 Q CA -0.174 55.538 55.803 -0.152 0.000 1.116 22 Q CB 0.547 29.112 28.738 -0.289 0.000 1.278 22 Q HN 0.399 nan 8.270 nan 0.000 0.426 23 D N 1.423 121.769 120.400 -0.090 0.000 2.116 23 D HA -0.229 4.207 4.640 -0.339 0.000 0.193 23 D C 1.608 177.862 176.300 -0.077 0.000 0.998 23 D CA 1.163 55.120 54.000 -0.072 0.000 0.836 23 D CB 0.397 41.169 40.800 -0.047 0.000 0.951 23 D HN 0.322 nan 8.370 nan 0.000 0.449 24 E N 0.956 121.109 120.200 -0.078 0.000 2.070 24 E HA -0.159 3.987 4.350 -0.339 0.000 0.197 24 E C 2.251 178.821 176.600 -0.049 0.000 1.004 24 E CA 0.847 57.209 56.400 -0.063 0.000 0.805 24 E CB -0.106 29.556 29.700 -0.063 0.000 0.744 24 E HN 0.088 nan 8.360 nan 0.000 0.451 25 V N 1.686 121.537 119.914 -0.104 0.000 2.261 25 V HA -0.264 3.653 4.120 -0.339 0.000 0.246 25 V C 2.628 178.679 176.094 -0.071 0.000 1.047 25 V CA 1.438 63.696 62.300 -0.071 0.000 1.015 25 V CB -0.435 31.116 31.823 -0.452 0.000 0.642 25 V HN 0.291 nan 8.190 nan 0.000 0.446 26 I N 0.038 120.527 120.570 -0.135 0.000 2.208 26 I HA -0.205 3.761 4.170 -0.339 0.000 0.245 26 I C 2.603 178.688 176.117 -0.054 0.000 1.097 26 I CA 1.580 62.820 61.300 -0.101 0.000 1.363 26 I CB -1.227 36.715 38.000 -0.097 0.000 1.051 26 I HN 0.410 nan 8.210 nan 0.000 0.413 27 Q N 0.165 119.939 119.800 -0.043 0.000 2.123 27 Q HA -0.115 4.021 4.340 -0.339 0.000 0.199 27 Q C 2.355 178.336 176.000 -0.032 0.000 0.966 27 Q CA 1.086 56.867 55.803 -0.037 0.000 0.845 27 Q CB -0.363 28.352 28.738 -0.038 0.000 0.907 27 Q HN 0.499 nan 8.270 nan 0.000 0.439 28 R N -0.101 120.404 120.500 0.009 0.000 2.075 28 R HA -0.083 4.054 4.340 -0.339 0.000 0.232 28 R C 2.184 178.479 176.300 -0.008 0.000 1.126 28 R CA 0.714 56.828 56.100 0.024 0.000 0.963 28 R CB -0.224 30.213 30.300 0.228 0.000 0.858 28 R HN 0.109 nan 8.270 nan 0.000 0.435 29 L N 1.399 122.673 121.223 0.084 0.000 2.131 29 L HA -0.166 3.971 4.340 -0.339 0.000 0.210 29 L C 1.792 178.702 176.870 0.066 0.000 1.092 29 L CA 1.769 56.667 54.840 0.096 0.000 0.759 29 L CB -0.429 41.609 42.059 -0.036 0.000 0.903 29 L HN 0.059 nan 8.230 nan 0.000 0.435 30 K N -1.290 119.107 120.400 -0.004 0.000 2.217 30 K HA -0.045 4.071 4.320 -0.339 0.000 0.202 30 K C 2.044 178.631 176.600 -0.022 0.000 1.051 30 K CA 0.871 57.151 56.287 -0.011 0.000 0.952 30 K CB -0.452 32.031 32.500 -0.029 0.000 0.736 30 K HN 0.422 nan 8.250 nan 0.000 0.453 31 G N 0.433 109.179 108.800 -0.091 0.000 2.442 31 G HA2 -0.249 3.507 3.960 -0.339 0.000 0.219 31 G HA3 -0.249 3.507 3.960 -0.339 0.000 0.219 31 G C 1.062 175.909 174.900 -0.089 0.000 1.141 31 G CA 0.867 45.882 45.100 -0.142 0.000 0.763 31 G HN 0.209 nan 8.290 nan 0.000 0.554 32 Y N 0.168 120.504 120.300 0.060 0.000 2.220 32 Y HA -0.012 4.333 4.550 -0.342 0.000 0.291 32 Y C 2.952 178.882 175.900 0.050 0.000 1.129 32 Y CA 0.546 58.685 58.100 0.065 0.000 1.161 32 Y CB -0.993 37.516 38.460 0.081 0.000 0.997 32 Y HN 0.111 nan 8.280 nan 0.000 0.522 33 V N -0.239 119.782 119.914 0.178 0.000 2.594 33 V HA -0.249 3.667 4.120 -0.339 0.000 0.253 33 V C 1.921 178.056 176.094 0.067 0.000 1.069 33 V CA 2.337 64.692 62.300 0.091 0.000 1.082 33 V CB -0.331 31.507 31.823 0.026 0.000 0.680 33 V HN 0.428 nan 8.190 nan 0.000 0.469 34 E N -0.106 120.130 120.200 0.059 0.000 2.110 34 E HA -0.155 3.991 4.350 -0.339 0.000 0.193 34 E C 2.110 178.747 176.600 0.061 0.000 0.988 34 E CA 1.127 57.552 56.400 0.041 0.000 0.804 34 E CB -0.002 29.710 29.700 0.021 0.000 0.745 34 E HN 0.458 nan 8.360 nan 0.000 0.458 35 R N 0.236 120.793 120.500 0.096 0.000 2.317 35 R HA 0.072 4.208 4.340 -0.339 0.000 0.208 35 R C 0.153 176.530 176.300 0.127 0.000 0.914 35 R CA 0.241 56.406 56.100 0.109 0.000 1.060 35 R CB 0.116 30.496 30.300 0.133 0.000 1.015 35 R HN 0.127 nan 8.270 nan 0.000 0.498 36 K N 0.424 120.899 120.400 0.126 0.000 3.088 36 K HA -0.210 3.907 4.320 -0.339 0.000 0.273 36 K C -0.187 176.555 176.600 0.237 0.000 1.111 36 K CA 0.888 57.256 56.287 0.135 0.000 0.803 36 K CB -1.106 31.453 32.500 0.099 0.000 1.226 36 K HN 0.136 nan 8.250 nan 0.000 0.485 37 N N 0.332 119.185 118.700 0.256 0.000 2.367 37 N HA 0.551 5.087 4.740 -0.339 0.000 0.278 37 N C -1.441 174.128 175.510 0.099 0.000 1.117 37 N CA -0.889 52.329 53.050 0.280 0.000 0.867 37 N CB 1.364 39.963 38.487 0.186 0.000 1.649 37 N HN 0.202 nan 8.380 nan 0.000 0.479 38 I N -0.726 119.778 120.570 -0.110 0.000 2.785 38 I HA 0.790 4.756 4.170 -0.339 0.000 0.302 38 I C -2.443 173.398 176.117 -0.459 0.000 1.069 38 I CA -2.067 59.005 61.300 -0.380 0.000 1.045 38 I CB 2.534 40.365 38.000 -0.281 0.000 1.236 38 I HN 0.279 nan 8.210 nan 0.000 0.429 39 P HA 0.210 nan 4.420 nan 0.000 0.289 39 P C -0.899 176.197 177.300 -0.340 0.000 1.299 39 P CA -0.154 62.718 63.100 -0.380 0.000 0.766 39 P CB 0.331 31.907 31.700 -0.208 0.000 1.226 40 H N -0.636 118.414 119.070 -0.034 0.000 2.790 40 H HA 0.249 4.600 4.556 -0.340 0.000 0.358 40 H C -0.162 175.207 175.328 0.069 0.000 1.103 40 H CA 0.308 56.375 56.048 0.033 0.000 1.426 40 H CB 0.028 29.843 29.762 0.089 0.000 1.424 40 H HN 0.171 nan 8.280 nan 0.000 0.599 41 L N 2.884 124.222 121.223 0.191 0.000 2.386 41 L HA 0.314 4.451 4.340 -0.339 0.000 0.271 41 L C -0.358 176.622 176.870 0.184 0.000 0.993 41 L CA -0.186 54.785 54.840 0.218 0.000 0.819 41 L CB 1.875 43.950 42.059 0.027 0.000 1.294 41 L HN 0.424 nan 8.230 nan 0.000 0.414 42 L N 3.916 125.366 121.223 0.378 0.000 2.316 42 L HA 0.488 4.625 4.340 -0.339 0.000 0.280 42 L C -1.176 176.079 176.870 0.641 0.000 1.006 42 L CA -0.266 54.775 54.840 0.335 0.000 0.836 42 L CB 0.909 43.115 42.059 0.244 0.000 1.221 42 L HN 0.487 nan 8.230 nan 0.000 0.418 43 F N 3.065 123.174 119.950 0.265 0.000 2.350 43 F HA 0.226 4.547 4.527 -0.342 0.000 0.365 43 F C 0.658 176.573 175.800 0.191 0.000 1.122 43 F CA -0.488 57.699 58.000 0.313 0.000 1.139 43 F CB 1.812 40.911 39.000 0.165 0.000 1.220 43 F HN 0.406 nan 8.300 nan 0.000 0.499 44 S N 3.080 119.031 115.700 0.420 0.000 2.549 44 S HA 0.923 5.190 4.470 -0.339 0.000 0.297 44 S C -0.164 174.557 174.600 0.202 0.000 1.115 44 S CA -0.041 58.298 58.200 0.232 0.000 1.059 44 S CB 1.642 64.958 63.200 0.193 0.000 1.046 44 S HN 1.009 nan 8.310 nan 0.000 0.506 45 G N 3.315 112.148 108.800 0.055 0.000 2.359 45 G HA2 0.207 3.963 3.960 -0.339 0.000 0.314 45 G HA3 0.207 3.963 3.960 -0.339 0.000 0.314 45 G C -3.569 171.303 174.900 -0.047 0.000 1.364 45 G CA -0.909 44.207 45.100 0.026 0.000 0.978 45 G HN 0.585 nan 8.290 nan 0.000 0.615 46 P HA 0.289 nan 4.420 nan 0.000 0.270 46 P C -2.419 174.877 177.300 -0.006 0.000 1.223 46 P CA -0.905 62.170 63.100 -0.043 0.000 0.785 46 P CB -0.101 31.592 31.700 -0.013 0.000 0.923 47 P HA 0.070 nan 4.420 nan 0.000 0.271 47 P C 0.804 178.125 177.300 0.035 0.000 1.218 47 P CA 0.630 63.742 63.100 0.021 0.000 0.780 47 P CB 0.197 31.915 31.700 0.031 0.000 0.901 48 G N 1.724 110.552 108.800 0.046 0.000 2.176 48 G HA2 -0.280 3.476 3.960 -0.339 0.000 0.253 48 G HA3 -0.280 3.476 3.960 -0.339 0.000 0.253 48 G C 0.774 175.737 174.900 0.105 0.000 0.979 48 G CA 0.601 45.745 45.100 0.072 0.000 0.641 48 G HN 0.690 nan 8.290 nan 0.000 0.530 49 T N -2.306 112.304 114.554 0.094 0.000 3.081 49 T HA 0.452 4.599 4.350 -0.339 0.000 0.255 49 T C 2.060 176.892 174.700 0.220 0.000 1.113 49 T CA 1.618 63.816 62.100 0.163 0.000 1.082 49 T CB 0.514 69.495 68.868 0.189 0.000 0.939 49 T HN 2.112 nan 8.240 nan 0.000 0.506 50 G N 1.135 109.998 108.800 0.105 0.000 2.234 50 G HA2 -0.160 3.597 3.960 -0.339 0.000 0.153 50 G HA3 -0.160 3.597 3.960 -0.339 0.000 0.153 50 G C 0.756 175.614 174.900 -0.069 0.000 1.013 50 G CA 0.064 45.220 45.100 0.093 0.000 0.712 50 G HN 0.439 nan 8.290 nan 0.000 0.491 51 K N 0.092 120.270 120.400 -0.371 0.000 2.032 51 K HA -0.076 4.040 4.320 -0.339 0.000 0.209 51 K C 2.450 179.021 176.600 -0.048 0.000 1.048 51 K CA 1.922 57.914 56.287 -0.491 0.000 0.927 51 K CB -0.310 31.979 32.500 -0.351 0.000 0.712 51 K HN 0.307 nan 8.250 nan 0.000 0.441 52 T N 1.117 115.601 114.554 -0.116 0.000 2.821 52 T HA -0.073 4.073 4.350 -0.339 0.000 0.267 52 T C 2.050 176.595 174.700 -0.258 0.000 1.046 52 T CA 1.150 63.019 62.100 -0.384 0.000 1.139 52 T CB -0.210 68.506 68.868 -0.253 0.000 0.871 52 T HN 0.321 nan 8.240 nan 0.000 0.454 53 A N 1.707 124.451 122.820 -0.127 0.000 1.908 53 A HA -0.143 3.973 4.320 -0.339 0.000 0.218 53 A C 2.617 180.139 177.584 -0.103 0.000 1.181 53 A CA 2.325 54.292 52.037 -0.116 0.000 0.627 53 A CB -1.277 17.678 19.000 -0.074 0.000 0.818 53 A HN 0.566 nan 8.150 nan 0.000 0.445 54 T N -2.162 112.398 114.554 0.010 0.000 3.023 54 T HA 0.214 4.360 4.350 -0.339 0.000 0.266 54 T C 1.811 176.575 174.700 0.108 0.000 1.093 54 T CA 1.539 63.683 62.100 0.074 0.000 1.129 54 T CB -0.339 68.629 68.868 0.167 0.000 0.899 54 T HN 0.503 nan 8.240 nan 0.000 0.491 55 A N 1.224 124.120 122.820 0.126 0.000 1.897 55 A HA 0.202 4.318 4.320 -0.339 0.000 0.215 55 A C 2.304 179.744 177.584 -0.239 0.000 1.181 55 A CA 1.168 53.245 52.037 0.067 0.000 0.620 55 A CB -0.704 18.296 19.000 -0.001 0.000 0.821 55 A HN 0.590 nan 8.150 nan 0.000 0.443 56 I N -0.120 120.182 120.570 -0.447 0.000 2.179 56 I HA -0.284 3.682 4.170 -0.339 0.000 0.242 56 I C 2.980 178.682 176.117 -0.691 0.000 1.088 56 I CA 1.092 61.919 61.300 -0.788 0.000 1.357 56 I CB -0.294 37.341 38.000 -0.609 0.000 1.051 56 I HN 0.348 nan 8.210 nan 0.000 0.409 57 A N 0.618 123.181 122.820 -0.429 0.000 1.908 57 A HA -0.211 3.906 4.320 -0.339 0.000 0.218 57 A C 2.392 179.793 177.584 -0.305 0.000 1.181 57 A CA 1.454 53.280 52.037 -0.352 0.000 0.627 57 A CB -0.880 17.989 19.000 -0.218 0.000 0.818 57 A HN 0.432 nan 8.150 nan 0.000 0.445 58 L N -0.730 120.364 121.223 -0.214 0.000 1.989 58 L HA -0.224 3.912 4.340 -0.339 0.000 0.211 58 L C 2.975 179.681 176.870 -0.274 0.000 1.071 58 L CA 1.767 56.512 54.840 -0.158 0.000 0.749 58 L CB -0.656 41.385 42.059 -0.029 0.000 0.890 58 L HN 0.453 nan 8.230 nan 0.000 0.431 59 A N -0.082 122.536 122.820 -0.337 0.000 1.908 59 A HA -0.249 3.867 4.320 -0.339 0.000 0.218 59 A C 2.242 179.602 177.584 -0.373 0.000 1.181 59 A CA 1.711 53.513 52.037 -0.392 0.000 0.627 59 A CB -0.518 18.370 19.000 -0.187 0.000 0.818 59 A HN 0.461 nan 8.150 nan 0.000 0.445 60 R N -0.510 119.682 120.500 -0.514 0.000 2.066 60 R HA -0.108 4.029 4.340 -0.339 0.000 0.232 60 R C 1.662 177.811 176.300 -0.253 0.000 1.131 60 R CA 1.421 57.227 56.100 -0.490 0.000 0.955 60 R CB -0.545 29.310 30.300 -0.743 0.000 0.851 60 R HN 0.437 nan 8.270 nan 0.000 0.432 61 D N 0.852 121.101 120.400 -0.251 0.000 2.149 61 D HA -0.133 4.304 4.640 -0.339 0.000 0.198 61 D C 1.964 178.178 176.300 -0.142 0.000 0.990 61 D CA 1.076 54.980 54.000 -0.161 0.000 0.839 61 D CB -0.061 40.657 40.800 -0.136 0.000 0.948 61 D HN 0.183 nan 8.370 nan 0.000 0.460 62 L N -1.206 119.866 121.223 -0.252 0.000 2.095 62 L HA 0.007 4.143 4.340 -0.339 0.000 0.204 62 L C 1.949 178.728 176.870 -0.150 0.000 1.080 62 L CA 0.772 55.426 54.840 -0.309 0.000 0.759 62 L CB -0.125 41.546 42.059 -0.647 0.000 0.914 62 L HN 0.011 nan 8.230 nan 0.000 0.439 63 F N -1.476 118.472 119.950 -0.004 0.000 2.694 63 F HA 0.294 4.618 4.527 -0.338 0.000 0.292 63 F C 1.782 177.613 175.800 0.053 0.000 1.121 63 F CA 0.066 58.077 58.000 0.018 0.000 1.352 63 F CB 0.240 39.298 39.000 0.096 0.000 1.107 63 F HN 0.166 nan 8.300 nan 0.000 0.597 64 G N 1.440 110.364 108.800 0.208 0.000 2.531 64 G HA2 -0.333 3.423 3.960 -0.339 0.000 0.274 64 G HA3 -0.333 3.423 3.960 -0.339 0.000 0.274 64 G C 0.797 175.847 174.900 0.250 0.000 1.159 64 G CA 0.463 45.651 45.100 0.146 0.000 0.969 64 G HN 0.269 nan 8.290 nan 0.000 0.554 65 E N 1.534 121.841 120.200 0.179 0.000 2.077 65 E HA -0.129 4.017 4.350 -0.339 0.000 0.193 65 E C 1.562 178.262 176.600 0.167 0.000 0.989 65 E CA 1.453 57.961 56.400 0.180 0.000 0.800 65 E CB -0.256 29.499 29.700 0.091 0.000 0.746 65 E HN 0.611 nan 8.360 nan 0.000 0.452 66 N N 1.284 120.053 118.700 0.115 0.000 3.091 66 N HA -0.033 4.503 4.740 -0.339 0.000 0.301 66 N C 0.998 176.560 175.510 0.086 0.000 1.325 66 N CA -0.240 52.828 53.050 0.030 0.000 1.143 66 N CB -0.488 37.977 38.487 -0.036 0.000 1.450 66 N HN 0.334 nan 8.380 nan 0.000 0.542 67 W N 0.308 121.667 121.300 0.098 0.000 2.494 67 W HA 0.168 4.630 4.660 -0.331 0.000 0.286 67 W C 1.362 177.999 176.519 0.197 0.000 1.218 67 W CA -0.140 57.340 57.345 0.226 0.000 1.313 67 W CB -0.491 29.072 29.460 0.172 0.000 1.105 67 W HN 0.223 nan 8.180 nan 0.000 0.561 68 R N 1.202 121.079 120.500 -1.039 0.000 2.081 68 R HA -0.147 3.989 4.340 -0.339 0.000 0.235 68 R C 1.833 177.923 176.300 -0.350 0.000 1.131 68 R CA 2.296 57.699 56.100 -1.162 0.000 0.960 68 R CB -0.420 29.225 30.300 -1.091 0.000 0.856 68 R HN 0.047 nan 8.270 nan 0.000 0.436 69 D N -0.194 120.076 120.400 -0.216 0.000 2.264 69 D HA -0.097 4.339 4.640 -0.339 0.000 0.208 69 D C 0.535 176.855 176.300 0.032 0.000 0.966 69 D CA 0.787 54.741 54.000 -0.077 0.000 0.864 69 D CB -0.045 40.687 40.800 -0.114 0.000 0.933 69 D HN 0.280 nan 8.370 nan 0.000 0.499 70 N N -0.331 118.393 118.700 0.040 0.000 2.214 70 N HA 0.055 4.591 4.740 -0.339 0.000 0.214 70 N C -0.648 175.162 175.510 0.500 0.000 1.132 70 N CA -0.124 52.952 53.050 0.044 0.000 0.856 70 N CB 0.898 39.042 38.487 -0.571 0.000 1.020 70 N HN 0.105 nan 8.380 nan 0.000 0.509 71 F N 1.093 121.256 119.950 0.354 0.000 2.557 71 F HA 0.554 4.881 4.527 -0.334 0.000 0.316 71 F C -1.403 174.419 175.800 0.037 0.000 1.141 71 F CA -0.964 57.228 58.000 0.321 0.000 0.922 71 F CB 1.632 40.921 39.000 0.482 0.000 1.194 71 F HN -0.253 nan 8.300 nan 0.000 0.443 72 I N 5.128 125.240 120.570 -0.763 0.000 2.647 72 I HA 0.407 4.373 4.170 -0.339 0.000 0.295 72 I C -1.346 174.325 176.117 -0.744 0.000 1.078 72 I CA -0.505 60.353 61.300 -0.737 0.000 1.048 72 I CB 2.075 39.430 38.000 -1.075 0.000 1.239 72 I HN 0.663 nan 8.210 nan 0.000 0.421 73 E N 8.082 128.084 120.200 -0.330 0.000 2.166 73 E HA 0.567 4.714 4.350 -0.339 0.000 0.275 73 E C -0.964 175.606 176.600 -0.049 0.000 0.941 73 E CA -0.642 55.720 56.400 -0.063 0.000 0.784 73 E CB 1.883 31.680 29.700 0.162 0.000 1.115 73 E HN 0.494 nan 8.360 nan 0.000 0.399 74 M N 0.852 120.435 119.600 -0.028 0.000 2.575 74 M HA 0.493 4.769 4.480 -0.339 0.000 0.284 74 M C -1.083 175.206 176.300 -0.018 0.000 1.253 74 M CA -1.103 54.180 55.300 -0.028 0.000 0.861 74 M CB 1.887 34.445 32.600 -0.070 0.000 1.733 74 M HN 0.134 nan 8.290 nan 0.000 0.462 75 N N 0.941 119.639 118.700 -0.004 0.000 2.444 75 N HA 0.387 4.924 4.740 -0.339 0.000 0.271 75 N C 0.553 176.046 175.510 -0.030 0.000 1.069 75 N CA 0.424 53.468 53.050 -0.010 0.000 0.965 75 N CB 1.970 40.466 38.487 0.015 0.000 1.092 75 N HN 0.875 nan 8.380 nan 0.000 0.476 76 A N 2.887 125.675 122.820 -0.053 0.000 1.933 76 A HA -0.115 4.002 4.320 -0.339 0.000 0.218 76 A C 1.057 178.625 177.584 -0.026 0.000 1.175 76 A CA 1.420 53.428 52.037 -0.049 0.000 0.628 76 A CB -0.396 18.562 19.000 -0.069 0.000 0.814 76 A HN 0.694 nan 8.150 nan 0.000 0.444 77 S N 0.587 116.277 115.700 -0.016 0.000 3.170 77 S HA 0.325 4.591 4.470 -0.339 0.000 0.257 77 S C -0.592 174.007 174.600 -0.001 0.000 1.284 77 S CA -0.684 57.512 58.200 -0.006 0.000 0.973 77 S CB 0.157 63.356 63.200 -0.001 0.000 1.330 77 S HN 0.375 nan 8.310 nan 0.000 0.493 78 D N 1.837 122.237 120.400 -0.001 0.000 2.210 78 D HA 0.149 4.585 4.640 -0.339 0.000 0.249 78 D C 0.750 177.052 176.300 0.003 0.000 1.078 78 D CA -0.292 53.710 54.000 0.003 0.000 0.875 78 D CB 1.220 42.023 40.800 0.005 0.000 1.175 78 D HN 0.571 nan 8.370 nan 0.000 0.440 79 E N 2.058 122.260 120.200 0.004 0.000 2.265 79 E HA -0.170 3.977 4.350 -0.339 0.000 0.196 79 E C 1.469 178.069 176.600 0.001 0.000 0.996 79 E CA 0.801 57.203 56.400 0.003 0.000 0.832 79 E CB 0.256 29.958 29.700 0.003 0.000 0.756 79 E HN 0.337 nan 8.360 nan 0.000 0.491 80 R N 0.043 120.544 120.500 0.001 0.000 2.276 80 R HA 0.106 4.242 4.340 -0.339 0.000 0.203 80 R C 0.653 176.953 176.300 -0.001 0.000 1.017 80 R CA 0.613 56.713 56.100 -0.002 0.000 1.010 80 R CB 0.405 30.703 30.300 -0.003 0.000 0.900 80 R HN 0.172 nan 8.270 nan 0.000 0.469 81 G N -0.402 108.399 108.800 0.001 0.000 2.440 81 G HA2 -0.179 3.577 3.960 -0.339 0.000 0.684 81 G HA3 -0.179 3.577 3.960 -0.339 0.000 0.684 81 G C 0.005 174.908 174.900 0.004 0.000 1.309 81 G CA -0.466 44.635 45.100 0.001 0.000 0.931 81 G HN 0.038 nan 8.290 nan 0.000 0.612 82 I N 0.173 120.744 120.570 0.002 0.000 2.454 82 I HA 0.006 3.973 4.170 -0.339 0.000 0.254 82 I C 1.998 178.126 176.117 0.017 0.000 1.156 82 I CA 2.378 63.680 61.300 0.003 0.000 1.433 82 I CB -0.177 37.819 38.000 -0.007 0.000 1.082 82 I HN 0.516 nan 8.210 nan 0.000 0.432 83 D N -0.295 120.117 120.400 0.020 0.000 2.178 83 D HA -0.096 4.340 4.640 -0.339 0.000 0.202 83 D C 2.380 178.717 176.300 0.063 0.000 0.974 83 D CA 1.177 55.199 54.000 0.037 0.000 0.841 83 D CB -0.175 40.640 40.800 0.024 0.000 0.953 83 D HN 0.264 nan 8.370 nan 0.000 0.478 84 V N 0.459 120.399 119.914 0.043 0.000 2.626 84 V HA -0.151 3.766 4.120 -0.339 0.000 0.252 84 V C 2.504 178.647 176.094 0.082 0.000 1.067 84 V CA 0.771 63.105 62.300 0.056 0.000 1.081 84 V CB -0.154 31.681 31.823 0.020 0.000 0.686 84 V HN 0.062 nan 8.190 nan 0.000 0.468 85 V N -0.246 119.699 119.914 0.053 0.000 2.323 85 V HA -0.220 3.697 4.120 -0.339 0.000 0.244 85 V C 2.558 178.691 176.094 0.064 0.000 1.041 85 V CA 1.975 64.301 62.300 0.042 0.000 1.025 85 V CB -0.672 31.159 31.823 0.015 0.000 0.656 85 V HN 0.410 nan 8.190 nan 0.000 0.451 86 R N -0.928 119.617 120.500 0.075 0.000 2.081 86 R HA -0.177 3.960 4.340 -0.339 0.000 0.235 86 R C 2.487 178.861 176.300 0.124 0.000 1.131 86 R CA 1.700 57.858 56.100 0.096 0.000 0.960 86 R CB -0.528 29.821 30.300 0.082 0.000 0.856 86 R HN 0.635 nan 8.270 nan 0.000 0.436 87 H N 0.904 120.004 119.070 0.050 0.000 2.319 87 H HA -0.114 4.238 4.556 -0.340 0.000 0.299 87 H C 1.589 176.942 175.328 0.042 0.000 1.092 87 H CA 1.780 57.857 56.048 0.049 0.000 1.302 87 H CB 0.252 30.033 29.762 0.032 0.000 1.373 87 H HN 0.103 nan 8.280 nan 0.000 0.497 88 K N 0.153 120.596 120.400 0.071 0.000 2.097 88 K HA -0.108 4.009 4.320 -0.339 0.000 0.206 88 K C 2.453 179.035 176.600 -0.031 0.000 1.049 88 K CA 1.328 57.620 56.287 0.009 0.000 0.933 88 K CB 0.036 32.559 32.500 0.038 0.000 0.717 88 K HN 0.323 nan 8.250 nan 0.000 0.442 89 I N 1.237 121.808 120.570 0.001 0.000 2.202 89 I HA -0.293 3.673 4.170 -0.339 0.000 0.242 89 I C 2.604 178.667 176.117 -0.090 0.000 1.091 89 I CA 1.115 62.427 61.300 0.020 0.000 1.368 89 I CB -0.252 37.831 38.000 0.139 0.000 1.058 89 I HN 0.168 nan 8.210 nan 0.000 0.410 90 K N 0.978 121.322 120.400 -0.093 0.000 2.020 90 K HA -0.258 3.859 4.320 -0.339 0.000 0.212 90 K C 2.015 178.478 176.600 -0.228 0.000 1.050 90 K CA 1.724 57.918 56.287 -0.156 0.000 0.929 90 K CB -0.060 32.422 32.500 -0.030 0.000 0.714 90 K HN 0.192 nan 8.250 nan 0.000 0.443 91 E N 0.031 120.093 120.200 -0.230 0.000 2.118 91 E HA -0.188 3.958 4.350 -0.339 0.000 0.195 91 E C 1.793 178.339 176.600 -0.090 0.000 0.992 91 E CA 1.001 57.299 56.400 -0.170 0.000 0.804 91 E CB -0.351 29.248 29.700 -0.168 0.000 0.741 91 E HN 0.368 nan 8.360 nan 0.000 0.458 92 F N 0.970 120.792 119.950 -0.214 0.000 2.163 92 F HA -0.019 4.306 4.527 -0.338 0.000 0.297 92 F C 2.127 177.782 175.800 -0.241 0.000 1.094 92 F CA 1.370 59.253 58.000 -0.195 0.000 1.290 92 F CB -0.159 38.732 39.000 -0.181 0.000 1.017 92 F HN -0.033 nan 8.300 nan 0.000 0.483 93 A N 0.675 123.289 122.820 -0.344 0.000 2.119 93 A HA -0.049 4.067 4.320 -0.339 0.000 0.216 93 A C 2.064 179.409 177.584 -0.398 0.000 1.152 93 A CA 0.970 52.687 52.037 -0.533 0.000 0.708 93 A CB -0.758 17.608 19.000 -1.057 0.000 0.805 93 A HN 0.568 nan 8.150 nan 0.000 0.460 94 R N 0.159 120.485 120.500 -0.289 0.000 2.276 94 R HA 0.042 4.178 4.340 -0.339 0.000 0.196 94 R C 0.572 176.803 176.300 -0.115 0.000 0.961 94 R CA 1.055 57.083 56.100 -0.121 0.000 1.024 94 R CB -0.718 29.548 30.300 -0.057 0.000 0.940 94 R HN 0.340 nan 8.270 nan 0.000 0.480 95 T N -1.723 112.718 114.554 -0.188 0.000 2.934 95 T HA 0.717 4.864 4.350 -0.339 0.000 0.283 95 T C 0.436 175.017 174.700 -0.197 0.000 1.005 95 T CA -0.612 61.385 62.100 -0.172 0.000 1.041 95 T CB 1.692 70.450 68.868 -0.183 0.000 1.042 95 T HN 0.272 nan 8.240 nan 0.000 0.505 96 A N 2.735 125.466 122.820 -0.147 0.000 2.448 96 A HA 0.532 4.648 4.320 -0.339 0.000 0.239 96 A C -2.117 175.350 177.584 -0.194 0.000 1.080 96 A CA -1.124 50.831 52.037 -0.137 0.000 0.779 96 A CB -1.049 17.893 19.000 -0.097 0.000 1.026 96 A HN 0.744 nan 8.150 nan 0.000 0.499 97 P HA 0.353 nan 4.420 nan 0.000 0.272 97 P C -0.786 176.386 177.300 -0.213 0.000 1.240 97 P CA -0.123 62.831 63.100 -0.242 0.000 0.791 97 P CB 0.341 31.902 31.700 -0.232 0.000 0.978 98 I N 0.066 120.492 120.570 -0.239 0.000 2.437 98 I HA 0.435 4.401 4.170 -0.339 0.000 0.298 98 I C 1.148 177.164 176.117 -0.168 0.000 0.984 98 I CA 0.169 61.361 61.300 -0.181 0.000 1.214 98 I CB 0.470 38.371 38.000 -0.166 0.000 1.365 98 I HN 0.622 nan 8.210 nan 0.000 0.469 99 G N 4.350 113.080 108.800 -0.116 0.000 2.323 99 G HA2 -0.027 3.729 3.960 -0.339 0.000 0.292 99 G HA3 -0.027 3.729 3.960 -0.339 0.000 0.292 99 G C 0.944 175.791 174.900 -0.087 0.000 1.040 99 G CA 0.579 45.627 45.100 -0.087 0.000 0.942 99 G HN 1.693 nan 8.290 nan 0.000 0.506 100 G N -1.867 106.876 108.800 -0.094 0.000 2.198 100 G HA2 0.148 3.905 3.960 -0.339 0.000 0.260 100 G HA3 0.148 3.905 3.960 -0.339 0.000 0.260 100 G C 0.770 175.609 174.900 -0.102 0.000 1.025 100 G CA 1.114 46.167 45.100 -0.078 0.000 0.769 100 G HN 2.356 nan 8.290 nan 0.000 0.507 101 A N 0.422 123.126 122.820 -0.193 0.000 2.440 101 A HA 0.669 4.785 4.320 -0.339 0.000 0.251 101 A C 0.074 177.496 177.584 -0.271 0.000 1.089 101 A CA -0.423 51.425 52.037 -0.315 0.000 0.779 101 A CB 0.654 19.218 19.000 -0.727 0.000 1.022 101 A HN 0.190 nan 8.150 nan 0.000 0.492 102 P HA 0.095 nan 4.420 nan 0.000 0.231 102 P C -0.252 177.047 177.300 -0.001 0.000 1.168 102 P CA 0.910 63.937 63.100 -0.122 0.000 0.779 102 P CB -0.202 31.472 31.700 -0.043 0.000 0.844 103 F N -2.850 117.134 119.950 0.057 0.000 3.052 103 F HA 0.631 4.953 4.527 -0.342 0.000 0.323 103 F C -1.008 174.784 175.800 -0.014 0.000 1.178 103 F CA -1.709 56.314 58.000 0.039 0.000 0.892 103 F CB 0.721 39.789 39.000 0.114 0.000 1.416 103 F HN -0.510 nan 8.300 nan 0.000 0.488 104 K N 0.932 121.541 120.400 0.350 0.000 2.267 104 K HA 0.763 4.879 4.320 -0.339 0.000 0.246 104 K C -1.441 175.446 176.600 0.478 0.000 0.954 104 K CA -0.789 55.659 56.287 0.267 0.000 0.824 104 K CB 2.650 35.136 32.500 -0.024 0.000 1.167 104 K HN 0.587 nan 8.250 nan 0.000 0.431 105 I N 3.293 124.186 120.570 0.539 0.000 2.406 105 I HA 0.332 4.298 4.170 -0.339 0.000 0.290 105 I C -0.715 175.396 176.117 -0.010 0.000 0.999 105 I CA -0.852 60.654 61.300 0.342 0.000 1.124 105 I CB 1.402 39.755 38.000 0.588 0.000 1.289 105 I HN 0.361 nan 8.210 nan 0.000 0.441 106 I N 6.415 126.844 120.570 -0.236 0.000 2.339 106 I HA 0.244 4.210 4.170 -0.339 0.000 0.290 106 I C -0.593 175.392 176.117 -0.219 0.000 0.994 106 I CA -0.372 60.706 61.300 -0.370 0.000 1.191 106 I CB 1.165 38.929 38.000 -0.395 0.000 1.343 106 I HN 0.359 nan 8.210 nan 0.000 0.458 107 F N 7.855 127.534 119.950 -0.451 0.000 2.371 107 F HA 0.543 4.875 4.527 -0.326 0.000 0.363 107 F C -0.840 174.868 175.800 -0.153 0.000 1.122 107 F CA -0.480 57.368 58.000 -0.255 0.000 1.129 107 F CB 0.501 39.372 39.000 -0.215 0.000 1.173 107 F HN 0.237 nan 8.300 nan 0.000 0.489 108 L N 6.187 127.024 121.223 -0.645 0.000 2.276 108 L HA 0.297 4.433 4.340 -0.339 0.000 0.286 108 L C -0.569 175.908 176.870 -0.654 0.000 1.024 108 L CA -0.726 53.837 54.840 -0.462 0.000 0.826 108 L CB 1.004 42.935 42.059 -0.213 0.000 1.211 108 L HN 0.519 nan 8.230 nan 0.000 0.422 109 D N 2.930 123.056 120.400 -0.457 0.000 2.255 109 D HA 0.134 4.570 4.640 -0.339 0.000 0.249 109 D C 0.206 176.426 176.300 -0.134 0.000 1.078 109 D CA 0.122 53.947 54.000 -0.293 0.000 0.896 109 D CB 0.898 41.709 40.800 0.018 0.000 1.194 109 D HN 0.515 nan 8.370 nan 0.000 0.429 110 E N 1.011 121.164 120.200 -0.078 0.000 2.389 110 E HA -0.273 3.873 4.350 -0.339 0.000 0.243 110 E C 0.556 177.133 176.600 -0.039 0.000 1.154 110 E CA 0.405 56.788 56.400 -0.027 0.000 0.723 110 E CB -1.125 28.576 29.700 0.001 0.000 1.261 110 E HN 0.496 nan 8.360 nan 0.000 0.390 111 A N 1.054 123.834 122.820 -0.066 0.000 2.019 111 A HA -0.229 3.887 4.320 -0.339 0.000 0.219 111 A C 1.768 179.341 177.584 -0.019 0.000 1.164 111 A CA 1.785 53.787 52.037 -0.058 0.000 0.644 111 A CB -0.159 18.794 19.000 -0.080 0.000 0.805 111 A HN 0.501 nan 8.150 nan 0.000 0.449 112 D N 0.060 120.465 120.400 0.009 0.000 2.348 112 D HA 0.121 4.557 4.640 -0.339 0.000 0.216 112 D C 1.502 177.821 176.300 0.032 0.000 0.970 112 D CA 0.956 54.977 54.000 0.035 0.000 0.889 112 D CB -0.486 40.363 40.800 0.081 0.000 0.912 112 D HN 0.356 nan 8.370 nan 0.000 0.524 113 A N 0.400 123.232 122.820 0.021 0.000 2.121 113 A HA 0.081 4.198 4.320 -0.339 0.000 0.218 113 A C 1.358 178.946 177.584 0.006 0.000 1.154 113 A CA 0.109 52.157 52.037 0.018 0.000 0.679 113 A CB -0.506 18.503 19.000 0.016 0.000 0.795 113 A HN 0.279 nan 8.150 nan 0.000 0.458 114 L N 1.349 122.571 121.223 -0.002 0.000 2.397 114 L HA 0.191 4.327 4.340 -0.339 0.000 0.271 114 L C 1.145 178.011 176.870 -0.007 0.000 1.148 114 L CA -0.429 54.406 54.840 -0.009 0.000 0.825 114 L CB 0.886 42.933 42.059 -0.020 0.000 1.117 114 L HN 0.392 nan 8.230 nan 0.000 0.456 115 T N -0.593 113.956 114.554 -0.009 0.000 2.856 115 T HA 0.177 4.324 4.350 -0.339 0.000 0.306 115 T C 1.203 175.895 174.700 -0.013 0.000 1.062 115 T CA -0.163 61.931 62.100 -0.009 0.000 1.083 115 T CB 1.276 70.139 68.868 -0.009 0.000 0.984 115 T HN 0.679 nan 8.240 nan 0.000 0.542 116 A N 1.267 124.080 122.820 -0.012 0.000 1.978 116 A HA -0.093 4.023 4.320 -0.339 0.000 0.220 116 A C 2.054 179.627 177.584 -0.019 0.000 1.170 116 A CA 1.603 53.631 52.037 -0.015 0.000 0.636 116 A CB -0.857 18.135 19.000 -0.012 0.000 0.810 116 A HN 0.913 nan 8.150 nan 0.000 0.448 117 D N 0.110 120.501 120.400 -0.016 0.000 2.097 117 D HA -0.057 4.379 4.640 -0.339 0.000 0.195 117 D C 2.290 178.577 176.300 -0.021 0.000 0.989 117 D CA 1.629 55.618 54.000 -0.017 0.000 0.827 117 D CB -0.486 40.306 40.800 -0.014 0.000 0.966 117 D HN 0.409 nan 8.370 nan 0.000 0.456 118 A N 0.733 123.541 122.820 -0.020 0.000 1.933 118 A HA -0.211 3.905 4.320 -0.339 0.000 0.218 118 A C 2.096 179.659 177.584 -0.035 0.000 1.175 118 A CA 1.350 53.373 52.037 -0.023 0.000 0.628 118 A CB -0.566 18.422 19.000 -0.019 0.000 0.814 118 A HN 0.230 nan 8.150 nan 0.000 0.444 119 Q N -0.853 118.925 119.800 -0.036 0.000 2.167 119 Q HA -0.038 4.098 4.340 -0.339 0.000 0.202 119 Q C 2.360 178.325 176.000 -0.058 0.000 0.970 119 Q CA 1.050 56.823 55.803 -0.050 0.000 0.855 119 Q CB -0.305 28.410 28.738 -0.040 0.000 0.911 119 Q HN 0.704 nan 8.270 nan 0.000 0.438 120 A N 0.983 123.776 122.820 -0.045 0.000 1.930 120 A HA -0.073 4.043 4.320 -0.339 0.000 0.217 120 A C 2.240 179.792 177.584 -0.053 0.000 1.175 120 A CA 1.431 53.440 52.037 -0.047 0.000 0.627 120 A CB -0.593 18.387 19.000 -0.034 0.000 0.815 120 A HN 0.382 nan 8.150 nan 0.000 0.443 121 A N -0.133 122.660 122.820 -0.045 0.000 1.841 121 A HA -0.032 4.084 4.320 -0.339 0.000 0.214 121 A C 2.122 179.670 177.584 -0.060 0.000 1.195 121 A CA 1.679 53.691 52.037 -0.041 0.000 0.611 121 A CB -0.853 18.132 19.000 -0.026 0.000 0.835 121 A HN 0.832 nan 8.150 nan 0.000 0.443 122 L N 0.028 121.208 121.223 -0.072 0.000 2.051 122 L HA -0.223 3.913 4.340 -0.339 0.000 0.214 122 L C 2.439 179.203 176.870 -0.177 0.000 1.076 122 L CA 2.567 57.340 54.840 -0.112 0.000 0.758 122 L CB -0.532 41.456 42.059 -0.117 0.000 0.890 122 L HN 0.461 nan 8.230 nan 0.000 0.433 123 R N -0.573 119.835 120.500 -0.155 0.000 2.120 123 R HA -0.134 4.002 4.340 -0.339 0.000 0.234 123 R C 2.390 178.590 176.300 -0.167 0.000 1.123 123 R CA 1.365 57.357 56.100 -0.180 0.000 0.975 123 R CB -0.130 30.095 30.300 -0.125 0.000 0.866 123 R HN 0.452 nan 8.270 nan 0.000 0.446 124 R N -0.783 119.646 120.500 -0.119 0.000 2.081 124 R HA -0.082 4.054 4.340 -0.339 0.000 0.235 124 R C 2.218 178.444 176.300 -0.123 0.000 1.131 124 R CA 1.960 57.998 56.100 -0.103 0.000 0.960 124 R CB -0.466 29.792 30.300 -0.069 0.000 0.856 124 R HN 0.208 nan 8.270 nan 0.000 0.436 125 T N 1.335 115.824 114.554 -0.108 0.000 2.746 125 T HA -0.120 4.026 4.350 -0.339 0.000 0.267 125 T C 1.871 176.492 174.700 -0.132 0.000 1.039 125 T CA 1.327 63.392 62.100 -0.057 0.000 1.142 125 T CB -0.080 68.806 68.868 0.030 0.000 0.866 125 T HN 0.186 nan 8.240 nan 0.000 0.444 126 M N 0.594 119.967 119.600 -0.379 0.000 2.159 126 M HA -0.085 4.192 4.480 -0.339 0.000 0.263 126 M C 2.349 178.482 176.300 -0.278 0.000 1.063 126 M CA 1.268 56.177 55.300 -0.652 0.000 1.110 126 M CB -0.221 31.894 32.600 -0.808 0.000 1.374 126 M HN 0.055 nan 8.290 nan 0.000 0.411 127 E N 0.011 120.096 120.200 -0.192 0.000 2.107 127 E HA -0.149 3.997 4.350 -0.339 0.000 0.191 127 E C 1.803 178.341 176.600 -0.104 0.000 0.982 127 E CA 1.075 57.410 56.400 -0.108 0.000 0.809 127 E CB -0.373 29.270 29.700 -0.095 0.000 0.756 127 E HN 0.416 nan 8.360 nan 0.000 0.459 128 M N -0.311 119.169 119.600 -0.199 0.000 2.080 128 M HA -0.188 4.088 4.480 -0.339 0.000 0.260 128 M C 0.954 176.998 176.300 -0.427 0.000 1.068 128 M CA 1.715 56.774 55.300 -0.402 0.000 1.109 128 M CB -0.256 31.942 32.600 -0.669 0.000 1.342 128 M HN 0.052 nan 8.290 nan 0.000 0.405 129 Y N -0.489 119.895 120.300 0.141 0.000 2.658 129 Y HA 0.291 4.638 4.550 -0.339 0.000 0.276 129 Y C 1.994 178.066 175.900 0.286 0.000 1.167 129 Y CA 0.020 58.245 58.100 0.209 0.000 1.230 129 Y CB -0.672 37.945 38.460 0.262 0.000 1.144 129 Y HN 0.364 nan 8.280 nan 0.000 0.529 130 S N -0.317 115.569 115.700 0.310 0.000 2.419 130 S HA -0.172 4.095 4.470 -0.339 0.000 0.233 130 S C 1.721 176.505 174.600 0.307 0.000 1.016 130 S CA 0.965 59.400 58.200 0.393 0.000 0.974 130 S CB -0.035 63.337 63.200 0.287 0.000 0.786 130 S HN 0.431 nan 8.310 nan 0.000 0.492 131 K N 1.338 121.853 120.400 0.192 0.000 2.137 131 K HA 0.065 4.181 4.320 -0.339 0.000 0.202 131 K C 2.569 179.247 176.600 0.130 0.000 1.052 131 K CA 1.271 57.631 56.287 0.122 0.000 0.961 131 K CB -0.225 32.331 32.500 0.093 0.000 0.741 131 K HN 0.615 nan 8.250 nan 0.000 0.452 132 S N -0.403 115.403 115.700 0.176 0.000 2.478 132 S HA 0.056 4.322 4.470 -0.339 0.000 0.222 132 S C 1.047 175.746 174.600 0.165 0.000 1.008 132 S CA -0.349 57.950 58.200 0.165 0.000 0.928 132 S CB -0.091 63.207 63.200 0.163 0.000 0.781 132 S HN 0.120 nan 8.310 nan 0.000 0.518 133 C N 1.602 120.995 119.300 0.156 0.000 2.848 133 C HA 0.786 5.042 4.460 -0.339 0.000 0.317 133 C C -0.363 174.637 174.990 0.017 0.000 1.260 133 C CA -1.068 57.979 59.018 0.048 0.000 1.656 133 C CB 1.736 29.381 27.740 -0.159 0.000 2.174 133 C HN 0.388 nan 8.230 nan 0.000 0.479 134 R N 0.767 121.216 120.500 -0.086 0.000 2.599 134 R HA 0.613 4.749 4.340 -0.339 0.000 0.295 134 R C -1.704 174.550 176.300 -0.077 0.000 0.963 134 R CA -0.356 55.745 56.100 0.002 0.000 0.883 134 R CB 1.167 31.327 30.300 -0.234 0.000 1.171 134 R HN 0.613 nan 8.270 nan 0.000 0.450 135 F N 2.369 122.508 119.950 0.315 0.000 2.443 135 F HA 0.531 4.855 4.527 -0.340 0.000 0.335 135 F C 0.667 176.480 175.800 0.022 0.000 1.104 135 F CA -0.655 57.384 58.000 0.066 0.000 1.013 135 F CB 1.377 40.325 39.000 -0.087 0.000 1.136 135 F HN 0.191 nan 8.300 nan 0.000 0.470 136 I N 5.125 125.737 120.570 0.070 0.000 2.382 136 I HA 0.318 4.284 4.170 -0.339 0.000 0.285 136 I C -0.910 175.063 176.117 -0.240 0.000 1.007 136 I CA -0.434 60.801 61.300 -0.108 0.000 1.142 136 I CB 1.141 39.077 38.000 -0.107 0.000 1.289 136 I HN 0.326 nan 8.210 nan 0.000 0.453 137 L N 4.604 125.705 121.223 -0.203 0.000 2.325 137 L HA 0.508 4.644 4.340 -0.339 0.000 0.278 137 L C 0.144 176.895 176.870 -0.197 0.000 1.023 137 L CA -0.412 54.288 54.840 -0.233 0.000 0.811 137 L CB 1.931 43.931 42.059 -0.098 0.000 1.249 137 L HN 0.532 nan 8.230 nan 0.000 0.431 138 S N 1.931 117.471 115.700 -0.265 0.000 2.472 138 S HA 0.731 4.998 4.470 -0.339 0.000 0.303 138 S C -0.530 174.061 174.600 -0.016 0.000 1.099 138 S CA -0.528 57.631 58.200 -0.067 0.000 1.077 138 S CB 1.057 64.213 63.200 -0.073 0.000 1.031 138 S HN 0.810 nan 8.310 nan 0.000 0.487 139 C N 2.881 122.215 119.300 0.057 0.000 3.241 139 C HA 0.619 4.876 4.460 -0.339 0.000 0.312 139 C C 0.959 175.973 174.990 0.040 0.000 1.350 139 C CA -0.841 58.211 59.018 0.056 0.000 1.415 139 C CB 0.231 28.018 27.740 0.078 0.000 1.770 139 C HN 0.945 nan 8.230 nan 0.000 0.466 140 N N -0.823 117.891 118.700 0.023 0.000 2.336 140 N HA 0.149 4.686 4.740 -0.339 0.000 0.177 140 N C -0.924 174.387 175.510 -0.332 0.000 1.018 140 N CA 0.934 53.895 53.050 -0.149 0.000 0.878 140 N CB 0.030 38.443 38.487 -0.123 0.000 0.997 140 N HN 0.739 nan 8.380 nan 0.000 0.433 141 Y N -0.443 119.894 120.300 0.061 0.000 2.386 141 Y HA 0.274 4.623 4.550 -0.335 0.000 0.334 141 Y C 0.633 176.567 175.900 0.056 0.000 1.002 141 Y CA -0.912 57.223 58.100 0.058 0.000 1.068 141 Y CB 1.572 40.057 38.460 0.043 0.000 1.203 141 Y HN -0.298 nan 8.280 nan 0.000 0.443 142 V N 0.885 120.917 119.914 0.196 0.000 2.392 142 V HA -0.291 3.625 4.120 -0.339 0.000 0.249 142 V C 1.998 178.163 176.094 0.118 0.000 1.059 142 V CA 2.514 64.898 62.300 0.139 0.000 1.051 142 V CB -0.642 31.251 31.823 0.116 0.000 0.658 142 V HN 0.929 nan 8.190 nan 0.000 0.455 143 S N 0.521 116.299 115.700 0.130 0.000 2.419 143 S HA -0.232 4.034 4.470 -0.339 0.000 0.233 143 S C 1.933 176.567 174.600 0.057 0.000 1.016 143 S CA 1.270 59.516 58.200 0.077 0.000 0.974 143 S CB -0.466 62.768 63.200 0.056 0.000 0.786 143 S HN 0.491 nan 8.310 nan 0.000 0.492 144 R N 0.433 120.984 120.500 0.085 0.000 2.323 144 R HA 0.334 4.470 4.340 -0.339 0.000 0.198 144 R C -0.219 176.110 176.300 0.048 0.000 0.988 144 R CA 0.274 56.411 56.100 0.061 0.000 1.041 144 R CB -0.088 30.272 30.300 0.099 0.000 0.926 144 R HN 0.410 nan 8.270 nan 0.000 0.476 145 I N 1.991 122.591 120.570 0.050 0.000 2.377 145 I HA 0.216 4.183 4.170 -0.339 0.000 0.293 145 I C 0.544 176.672 176.117 0.018 0.000 0.987 145 I CA -1.677 59.641 61.300 0.031 0.000 1.185 145 I CB 1.144 39.168 38.000 0.040 0.000 1.341 145 I HN 0.027 nan 8.210 nan 0.000 0.455 146 I N 2.532 123.103 120.570 0.002 0.000 2.813 146 I HA 0.102 4.069 4.170 -0.339 0.000 0.287 146 I C 1.344 177.460 176.117 -0.002 0.000 1.196 146 I CA -0.019 61.279 61.300 -0.003 0.000 1.421 146 I CB 0.845 38.836 38.000 -0.015 0.000 1.365 146 I HN 0.636 nan 8.210 nan 0.000 0.591 147 E N 5.195 125.395 120.200 0.000 0.000 2.077 147 E HA -0.133 4.013 4.350 -0.339 0.000 0.193 147 E C -0.624 175.975 176.600 -0.001 0.000 0.989 147 E CA 1.742 58.145 56.400 0.004 0.000 0.800 147 E CB -1.289 28.414 29.700 0.005 0.000 0.746 147 E HN 0.683 nan 8.360 nan 0.000 0.452 148 P HA -0.121 nan 4.420 nan 0.000 0.217 148 P C 1.453 178.736 177.300 -0.027 0.000 1.148 148 P CA 1.178 64.267 63.100 -0.019 0.000 0.828 148 P CB -0.073 31.609 31.700 -0.029 0.000 0.783 149 I N -1.183 119.368 120.570 -0.031 0.000 2.235 149 I HA -0.194 3.772 4.170 -0.339 0.000 0.241 149 I C 2.550 178.666 176.117 -0.003 0.000 1.085 149 I CA 1.106 62.382 61.300 -0.040 0.000 1.378 149 I CB -0.705 37.261 38.000 -0.057 0.000 1.076 149 I HN -0.093 nan 8.210 nan 0.000 0.415 150 Q N 0.721 120.530 119.800 0.014 0.000 2.096 150 Q HA -0.259 3.878 4.340 -0.339 0.000 0.208 150 Q C 2.279 178.305 176.000 0.043 0.000 0.993 150 Q CA 2.404 58.230 55.803 0.038 0.000 0.862 150 Q CB -0.342 28.418 28.738 0.037 0.000 0.915 150 Q HN 0.602 nan 8.270 nan 0.000 0.416 151 S N -0.220 115.498 115.700 0.030 0.000 2.507 151 S HA 0.003 4.269 4.470 -0.339 0.000 0.235 151 S C 1.447 176.073 174.600 0.044 0.000 0.988 151 S CA 0.394 58.613 58.200 0.032 0.000 0.944 151 S CB 0.134 63.346 63.200 0.021 0.000 0.762 151 S HN 0.201 nan 8.310 nan 0.000 0.526 152 R N -0.125 120.405 120.500 0.050 0.000 2.362 152 R HA 0.370 4.507 4.340 -0.339 0.000 0.227 152 R C -0.328 176.054 176.300 0.137 0.000 0.905 152 R CA -0.037 56.113 56.100 0.083 0.000 1.067 152 R CB -0.416 29.917 30.300 0.055 0.000 1.078 152 R HN 0.395 nan 8.270 nan 0.000 0.516 153 C N 0.751 120.122 119.300 0.118 0.000 2.493 153 C HA 0.756 5.012 4.460 -0.339 0.000 0.326 153 C C 0.573 175.649 174.990 0.143 0.000 1.200 153 C CA -1.304 57.809 59.018 0.158 0.000 1.739 153 C CB 1.689 29.524 27.740 0.158 0.000 2.300 153 C HN 0.403 nan 8.230 nan 0.000 0.500 154 A N 1.922 124.856 122.820 0.190 0.000 2.363 154 A HA 0.603 4.719 4.320 -0.339 0.000 0.270 154 A C -0.391 177.319 177.584 0.211 0.000 1.121 154 A CA -0.114 52.027 52.037 0.172 0.000 0.800 154 A CB 0.204 19.376 19.000 0.288 0.000 1.052 154 A HN 0.769 nan 8.150 nan 0.000 0.493 155 V N 2.988 122.899 119.914 -0.006 0.000 2.394 155 V HA 0.417 4.333 4.120 -0.339 0.000 0.282 155 V C -0.893 175.108 176.094 -0.155 0.000 1.031 155 V CA -0.082 62.264 62.300 0.077 0.000 0.881 155 V CB 0.433 32.291 31.823 0.057 0.000 0.982 155 V HN 0.653 nan 8.190 nan 0.000 0.451 156 F N 3.707 123.815 119.950 0.264 0.000 2.444 156 F HA 0.600 4.925 4.527 -0.336 0.000 0.342 156 F C 0.604 176.491 175.800 0.145 0.000 1.121 156 F CA -0.777 57.309 58.000 0.143 0.000 0.997 156 F CB 1.552 40.597 39.000 0.075 0.000 1.130 156 F HN 0.275 nan 8.300 nan 0.000 0.454 157 R N 3.144 123.727 120.500 0.139 0.000 2.198 157 R HA 0.383 4.519 4.340 -0.339 0.000 0.339 157 R C -1.199 175.126 176.300 0.042 0.000 1.020 157 R CA -0.559 55.619 56.100 0.131 0.000 0.864 157 R CB 0.511 30.846 30.300 0.057 0.000 1.105 157 R HN 0.389 nan 8.270 nan 0.000 0.463 158 F N 2.660 122.613 119.950 0.005 0.000 2.443 158 F HA 0.217 4.533 4.527 -0.352 0.000 0.353 158 F C 1.014 176.808 175.800 -0.009 0.000 1.101 158 F CA 0.222 58.211 58.000 -0.018 0.000 1.226 158 F CB 0.683 39.668 39.000 -0.025 0.000 1.140 158 F HN 0.115 nan 8.300 nan 0.000 0.557 159 K N 3.450 123.908 120.400 0.097 0.000 2.258 159 K HA 0.482 4.598 4.320 -0.339 0.000 0.236 159 K C -2.647 173.999 176.600 0.077 0.000 1.008 159 K CA -1.924 54.398 56.287 0.060 0.000 0.869 159 K CB 1.207 33.714 32.500 0.012 0.000 1.171 159 K HN 0.194 nan 8.250 nan 0.000 0.447 160 P HA -0.021 nan 4.420 nan 0.000 0.268 160 P C -0.443 176.878 177.300 0.035 0.000 1.205 160 P CA -0.423 62.701 63.100 0.040 0.000 0.771 160 P CB 0.513 32.226 31.700 0.021 0.000 0.858 161 V N 3.675 123.607 119.914 0.031 0.000 2.488 161 V HA 0.365 4.281 4.120 -0.339 0.000 0.277 161 V C -2.300 173.781 176.094 -0.022 0.000 1.046 161 V CA -1.880 60.433 62.300 0.021 0.000 0.986 161 V CB 0.007 31.864 31.823 0.057 0.000 0.989 161 V HN 0.433 nan 8.190 nan 0.000 0.475 162 P HA 0.174 nan 4.420 nan 0.000 0.269 162 P C 0.684 177.962 177.300 -0.036 0.000 1.209 162 P CA -0.246 62.844 63.100 -0.016 0.000 0.776 162 P CB 0.542 32.240 31.700 -0.002 0.000 0.876 163 K N 1.802 122.182 120.400 -0.033 0.000 2.107 163 K HA -0.292 3.825 4.320 -0.339 0.000 0.211 163 K C 1.196 177.776 176.600 -0.032 0.000 1.049 163 K CA 1.990 58.253 56.287 -0.039 0.000 0.927 163 K CB -0.043 32.446 32.500 -0.018 0.000 0.714 163 K HN 0.358 nan 8.250 nan 0.000 0.452 164 E N -0.066 120.126 120.200 -0.014 0.000 2.150 164 E HA -0.093 4.053 4.350 -0.339 0.000 0.193 164 E C 1.795 178.402 176.600 0.012 0.000 0.985 164 E CA 1.204 57.603 56.400 -0.002 0.000 0.814 164 E CB -0.132 29.569 29.700 0.001 0.000 0.752 164 E HN 0.471 nan 8.360 nan 0.000 0.466 165 A N 0.544 123.376 122.820 0.020 0.000 1.929 165 A HA -0.094 4.022 4.320 -0.339 0.000 0.216 165 A C 2.137 179.790 177.584 0.116 0.000 1.176 165 A CA 1.325 53.402 52.037 0.067 0.000 0.628 165 A CB -0.426 18.623 19.000 0.081 0.000 0.816 165 A HN 0.287 nan 8.150 nan 0.000 0.444 166 M N -0.761 118.835 119.600 -0.005 0.000 2.132 166 M HA -0.116 4.160 4.480 -0.339 0.000 0.263 166 M C 2.110 178.424 176.300 0.024 0.000 1.065 166 M CA 1.940 57.175 55.300 -0.110 0.000 1.122 166 M CB -0.167 32.180 32.600 -0.422 0.000 1.365 166 M HN 0.382 nan 8.290 nan 0.000 0.411 167 K N 0.428 120.829 120.400 0.002 0.000 2.009 167 K HA -0.267 3.849 4.320 -0.339 0.000 0.210 167 K C 2.107 178.729 176.600 0.036 0.000 1.049 167 K CA 2.069 58.365 56.287 0.015 0.000 0.929 167 K CB -0.192 32.309 32.500 0.003 0.000 0.714 167 K HN 0.318 nan 8.250 nan 0.000 0.440 168 K N 0.352 120.779 120.400 0.044 0.000 2.057 168 K HA -0.219 3.897 4.320 -0.339 0.000 0.207 168 K C 2.235 178.861 176.600 0.045 0.000 1.049 168 K CA 1.420 57.728 56.287 0.035 0.000 0.931 168 K CB -0.063 32.456 32.500 0.032 0.000 0.714 168 K HN -0.085 nan 8.250 nan 0.000 0.440 169 R N 1.083 121.648 120.500 0.107 0.000 2.062 169 R HA 0.013 4.149 4.340 -0.339 0.000 0.229 169 R C 2.161 178.505 176.300 0.073 0.000 1.128 169 R CA 1.394 57.558 56.100 0.107 0.000 0.960 169 R CB -0.732 29.712 30.300 0.242 0.000 0.855 169 R HN 0.272 nan 8.270 nan 0.000 0.432 170 L N 0.082 121.385 121.223 0.134 0.000 2.079 170 L HA -0.178 3.958 4.340 -0.339 0.000 0.210 170 L C 2.339 179.208 176.870 -0.002 0.000 1.081 170 L CA 1.242 56.129 54.840 0.079 0.000 0.752 170 L CB -0.447 41.667 42.059 0.091 0.000 0.896 170 L HN 0.207 nan 8.230 nan 0.000 0.433 171 L N -0.608 120.612 121.223 -0.004 0.000 2.017 171 L HA -0.218 3.918 4.340 -0.339 0.000 0.208 171 L C 2.540 179.368 176.870 -0.071 0.000 1.073 171 L CA 1.297 56.119 54.840 -0.030 0.000 0.745 171 L CB -0.496 41.553 42.059 -0.017 0.000 0.894 171 L HN 0.256 nan 8.230 nan 0.000 0.432 172 E N 0.317 120.473 120.200 -0.075 0.000 2.086 172 E HA -0.283 3.863 4.350 -0.339 0.000 0.200 172 E C 2.194 178.661 176.600 -0.221 0.000 1.012 172 E CA 1.699 58.029 56.400 -0.116 0.000 0.812 172 E CB -0.251 29.393 29.700 -0.094 0.000 0.743 172 E HN 0.488 nan 8.360 nan 0.000 0.453 173 I N 0.603 120.990 120.570 -0.305 0.000 2.226 173 I HA -0.315 3.651 4.170 -0.339 0.000 0.245 173 I C 2.483 178.343 176.117 -0.430 0.000 1.100 173 I CA 0.629 61.580 61.300 -0.582 0.000 1.374 173 I CB -0.348 37.316 38.000 -0.560 0.000 1.057 173 I HN 0.268 nan 8.210 nan 0.000 0.413 174 C N 0.576 119.751 119.300 -0.208 0.000 2.413 174 C HA -0.148 4.109 4.460 -0.339 0.000 0.277 174 C C 2.753 177.668 174.990 -0.125 0.000 1.265 174 C CA 0.835 59.783 59.018 -0.116 0.000 1.752 174 C CB -0.964 26.749 27.740 -0.044 0.000 1.998 174 C HN 0.481 nan 8.230 nan 0.000 0.489 175 E N 0.788 120.908 120.200 -0.134 0.000 2.015 175 E HA -0.183 3.964 4.350 -0.339 0.000 0.191 175 E C 2.109 178.632 176.600 -0.127 0.000 0.991 175 E CA 1.142 57.479 56.400 -0.105 0.000 0.802 175 E CB -0.336 29.311 29.700 -0.088 0.000 0.759 175 E HN 0.451 nan 8.360 nan 0.000 0.447 176 K N 0.724 121.018 120.400 -0.177 0.000 2.173 176 K HA -0.164 3.952 4.320 -0.339 0.000 0.207 176 K C 1.680 178.173 176.600 -0.179 0.000 1.046 176 K CA 1.206 57.394 56.287 -0.164 0.000 0.929 176 K CB 0.092 32.481 32.500 -0.186 0.000 0.720 176 K HN 0.032 nan 8.250 nan 0.000 0.453 177 E N -1.453 118.587 120.200 -0.267 0.000 2.498 177 E HA 0.138 4.284 4.350 -0.339 0.000 0.203 177 E C 0.426 176.975 176.600 -0.084 0.000 1.013 177 E CA 0.571 56.817 56.400 -0.258 0.000 0.927 177 E CB 0.828 30.160 29.700 -0.613 0.000 1.012 177 E HN 0.336 nan 8.360 nan 0.000 0.482 178 G N 1.833 110.592 108.800 -0.068 0.000 2.295 178 G HA2 -0.268 3.488 3.960 -0.339 0.000 0.287 178 G HA3 -0.268 3.488 3.960 -0.339 0.000 0.287 178 G C 0.285 175.195 174.900 0.016 0.000 1.055 178 G CA 0.432 45.521 45.100 -0.019 0.000 0.922 178 G HN 0.134 nan 8.290 nan 0.000 0.503 179 V N 0.202 120.127 119.914 0.018 0.000 2.498 179 V HA 0.361 4.277 4.120 -0.339 0.000 0.279 179 V C 0.728 176.839 176.094 0.028 0.000 1.048 179 V CA -0.135 62.199 62.300 0.058 0.000 0.967 179 V CB 1.537 33.421 31.823 0.102 0.000 0.988 179 V HN 0.354 nan 8.190 nan 0.000 0.473 180 K N 5.582 125.999 120.400 0.030 0.000 2.263 180 K HA 0.624 4.740 4.320 -0.339 0.000 0.272 180 K C -0.793 175.816 176.600 0.015 0.000 1.033 180 K CA -0.306 55.990 56.287 0.016 0.000 0.884 180 K CB 1.849 34.357 32.500 0.013 0.000 1.107 180 K HN 0.603 nan 8.250 nan 0.000 0.460 181 I N 2.003 122.577 120.570 0.008 0.000 2.582 181 I HA 0.223 4.190 4.170 -0.339 0.000 0.292 181 I C 0.058 176.172 176.117 -0.004 0.000 1.066 181 I CA -0.396 60.906 61.300 0.003 0.000 1.053 181 I CB 1.941 39.944 38.000 0.006 0.000 1.241 181 I HN 0.668 nan 8.210 nan 0.000 0.421 182 T N 1.459 116.007 114.554 -0.009 0.000 2.828 182 T HA 0.191 4.338 4.350 -0.339 0.000 0.290 182 T C 0.903 175.595 174.700 -0.014 0.000 1.019 182 T CA -0.128 61.965 62.100 -0.011 0.000 1.031 182 T CB 1.401 70.261 68.868 -0.013 0.000 1.001 182 T HN 0.774 nan 8.240 nan 0.000 0.531 183 E N 0.313 120.505 120.200 -0.012 0.000 2.110 183 E HA -0.181 3.966 4.350 -0.339 0.000 0.193 183 E C 1.599 178.188 176.600 -0.017 0.000 0.988 183 E CA 1.631 58.024 56.400 -0.013 0.000 0.804 183 E CB -0.404 29.290 29.700 -0.010 0.000 0.745 183 E HN 0.831 nan 8.360 nan 0.000 0.458 184 D N -0.998 119.390 120.400 -0.021 0.000 2.183 184 D HA -0.028 4.408 4.640 -0.339 0.000 0.203 184 D C 1.832 178.102 176.300 -0.050 0.000 0.969 184 D CA 1.341 55.323 54.000 -0.029 0.000 0.842 184 D CB -0.481 40.305 40.800 -0.024 0.000 0.957 184 D HN 0.300 nan 8.370 nan 0.000 0.484 185 G N 0.731 109.501 108.800 -0.050 0.000 2.459 185 G HA2 -0.250 3.506 3.960 -0.339 0.000 0.217 185 G HA3 -0.250 3.506 3.960 -0.339 0.000 0.217 185 G C 1.639 176.506 174.900 -0.055 0.000 1.183 185 G CA 0.434 45.494 45.100 -0.067 0.000 0.776 185 G HN 0.331 nan 8.290 nan 0.000 0.552 186 L N 0.193 121.399 121.223 -0.029 0.000 2.043 186 L HA -0.094 4.043 4.340 -0.339 0.000 0.212 186 L C 2.933 179.797 176.870 -0.010 0.000 1.075 186 L CA 1.615 56.447 54.840 -0.015 0.000 0.752 186 L CB -0.261 41.793 42.059 -0.008 0.000 0.891 186 L HN 0.260 nan 8.230 nan 0.000 0.432 187 E N -0.316 119.876 120.200 -0.012 0.000 2.152 187 E HA -0.147 4.000 4.350 -0.339 0.000 0.192 187 E C 2.107 178.727 176.600 0.033 0.000 0.983 187 E CA 1.103 57.505 56.400 0.004 0.000 0.818 187 E CB -0.061 29.633 29.700 -0.010 0.000 0.758 187 E HN 0.525 nan 8.360 nan 0.000 0.467 188 A N 1.145 123.959 122.820 -0.011 0.000 1.930 188 A HA -0.140 3.977 4.320 -0.339 0.000 0.217 188 A C 2.202 179.808 177.584 0.037 0.000 1.175 188 A CA 0.920 52.951 52.037 -0.011 0.000 0.627 188 A CB -0.430 18.389 19.000 -0.303 0.000 0.815 188 A HN 0.203 nan 8.150 nan 0.000 0.443 189 L N -0.167 121.051 121.223 -0.008 0.000 2.005 189 L HA -0.057 4.079 4.340 -0.339 0.000 0.207 189 L C 2.243 179.123 176.870 0.018 0.000 1.072 189 L CA 1.754 56.592 54.840 -0.003 0.000 0.744 189 L CB -0.567 41.488 42.059 -0.007 0.000 0.895 189 L HN 0.392 nan 8.230 nan 0.000 0.433 190 I N -1.450 119.136 120.570 0.026 0.000 2.248 190 I HA -0.391 3.575 4.170 -0.339 0.000 0.248 190 I C 2.375 178.534 176.117 0.071 0.000 1.107 190 I CA 1.962 63.273 61.300 0.019 0.000 1.373 190 I CB -0.428 37.579 38.000 0.012 0.000 1.055 190 I HN 0.418 nan 8.210 nan 0.000 0.418 191 Y N 0.886 121.181 120.300 -0.008 0.000 2.114 191 Y HA -0.306 4.040 4.550 -0.339 0.000 0.284 191 Y C 2.439 178.358 175.900 0.032 0.000 1.143 191 Y CA 1.515 59.628 58.100 0.022 0.000 1.135 191 Y CB -0.075 38.420 38.460 0.059 0.000 0.980 191 Y HN -0.022 nan 8.280 nan 0.000 0.499 192 I N 1.125 121.595 120.570 -0.165 0.000 2.248 192 I HA -0.341 3.625 4.170 -0.339 0.000 0.248 192 I C 2.836 178.872 176.117 -0.136 0.000 1.107 192 I CA 1.843 63.014 61.300 -0.214 0.000 1.373 192 I CB -0.965 36.997 38.000 -0.064 0.000 1.055 192 I HN 0.505 nan 8.210 nan 0.000 0.418 193 S N 0.417 116.069 115.700 -0.080 0.000 2.383 193 S HA -0.097 4.170 4.470 -0.339 0.000 0.229 193 S C 2.023 176.580 174.600 -0.072 0.000 1.030 193 S CA 0.908 59.067 58.200 -0.069 0.000 1.002 193 S CB -1.145 62.003 63.200 -0.088 0.000 0.829 193 S HN 0.669 nan 8.310 nan 0.000 0.467 194 G N 0.957 109.711 108.800 -0.076 0.000 2.187 194 G HA2 0.047 3.804 3.960 -0.339 0.000 0.261 194 G HA3 0.047 3.804 3.960 -0.339 0.000 0.261 194 G C 1.179 176.050 174.900 -0.048 0.000 1.000 194 G CA 0.667 45.734 45.100 -0.055 0.000 0.718 194 G HN 1.941 nan 8.290 nan 0.000 0.519 195 G N -1.136 107.617 108.800 -0.078 0.000 2.136 195 G HA2 -0.219 3.537 3.960 -0.339 0.000 0.242 195 G HA3 -0.219 3.537 3.960 -0.339 0.000 0.242 195 G C -0.112 174.718 174.900 -0.116 0.000 0.989 195 G CA 0.848 45.883 45.100 -0.109 0.000 0.682 195 G HN 1.247 nan 8.290 nan 0.000 0.522 196 D N -0.739 119.606 120.400 -0.092 0.000 2.441 196 D HA 0.444 4.881 4.640 -0.339 0.000 0.231 196 D C 1.104 177.404 176.300 0.000 0.000 1.073 196 D CA -0.765 53.223 54.000 -0.020 0.000 0.850 196 D CB 0.495 41.301 40.800 0.010 0.000 1.062 196 D HN 0.016 nan 8.370 nan 0.000 0.524 197 F N 2.633 122.601 119.950 0.030 0.000 2.126 197 F HA -0.145 4.433 4.527 0.085 0.000 0.299 197 F C 2.711 178.536 175.800 0.041 0.000 1.096 197 F CA 0.916 58.937 58.000 0.035 0.000 1.255 197 F CB 0.154 39.177 39.000 0.038 0.000 0.997 197 F HN 0.391 nan 8.300 nan 0.000 0.479 198 R N 0.881 121.525 120.500 0.241 0.000 2.083 198 R HA -0.227 3.909 4.340 -0.339 0.000 0.237 198 R C 2.316 178.684 176.300 0.114 0.000 1.137 198 R CA 1.935 58.128 56.100 0.154 0.000 0.951 198 R CB -0.351 30.016 30.300 0.112 0.000 0.851 198 R HN 0.150 nan 8.270 nan 0.000 0.434 199 K N -0.356 120.093 120.400 0.082 0.000 2.032 199 K HA -0.152 3.964 4.320 -0.339 0.000 0.209 199 K C 1.966 178.593 176.600 0.046 0.000 1.048 199 K CA 1.559 57.873 56.287 0.046 0.000 0.927 199 K CB -0.177 32.333 32.500 0.017 0.000 0.712 199 K HN 0.317 nan 8.250 nan 0.000 0.441 200 A N 1.129 123.983 122.820 0.058 0.000 1.898 200 A HA -0.118 3.998 4.320 -0.339 0.000 0.216 200 A C 2.063 179.707 177.584 0.101 0.000 1.181 200 A CA 1.334 53.405 52.037 0.057 0.000 0.620 200 A CB -0.488 18.532 19.000 0.033 0.000 0.819 200 A HN 0.306 nan 8.150 nan 0.000 0.442 201 I N -0.004 120.663 120.570 0.163 0.000 2.252 201 I HA -0.232 3.735 4.170 -0.339 0.000 0.245 201 I C 2.060 178.247 176.117 0.116 0.000 1.102 201 I CA 1.042 62.457 61.300 0.192 0.000 1.385 201 I CB -0.492 37.655 38.000 0.244 0.000 1.064 201 I HN 0.278 nan 8.210 nan 0.000 0.414 202 N N 1.296 120.038 118.700 0.070 0.000 2.104 202 N HA -0.151 4.386 4.740 -0.339 0.000 0.190 202 N C 1.897 177.383 175.510 -0.041 0.000 1.024 202 N CA 1.694 54.744 53.050 0.000 0.000 0.853 202 N CB -0.371 38.124 38.487 0.014 0.000 1.008 202 N HN 0.370 nan 8.380 nan 0.000 0.424 203 A N 0.889 123.704 122.820 -0.009 0.000 1.873 203 A HA -0.066 4.051 4.320 -0.339 0.000 0.215 203 A C 2.249 179.809 177.584 -0.039 0.000 1.186 203 A CA 0.901 52.924 52.037 -0.023 0.000 0.616 203 A CB -0.757 18.239 19.000 -0.006 0.000 0.823 203 A HN 0.231 nan 8.150 nan 0.000 0.442 204 L N -0.070 121.154 121.223 0.001 0.000 2.012 204 L HA -0.232 3.904 4.340 -0.339 0.000 0.210 204 L C 2.565 179.382 176.870 -0.087 0.000 1.073 204 L CA 2.744 57.604 54.840 0.032 0.000 0.748 204 L CB -0.770 41.376 42.059 0.145 0.000 0.891 204 L HN 0.620 nan 8.230 nan 0.000 0.431 205 Q N -0.955 118.672 119.800 -0.288 0.000 2.061 205 Q HA -0.182 3.954 4.340 -0.339 0.000 0.204 205 Q C 2.066 177.720 176.000 -0.576 0.000 0.984 205 Q CA 1.904 57.138 55.803 -0.949 0.000 0.846 205 Q CB -0.567 27.494 28.738 -1.129 0.000 0.902 205 Q HN 0.629 nan 8.270 nan 0.000 0.421 206 G N 0.047 108.662 108.800 -0.310 0.000 2.422 206 G HA2 -0.244 3.512 3.960 -0.339 0.000 0.218 206 G HA3 -0.244 3.512 3.960 -0.339 0.000 0.218 206 G C 1.428 176.253 174.900 -0.124 0.000 1.146 206 G CA 0.854 45.844 45.100 -0.183 0.000 0.769 206 G HN 0.507 nan 8.290 nan 0.000 0.547 207 A N 0.968 123.729 122.820 -0.099 0.000 1.930 207 A HA 0.378 4.494 4.320 -0.339 0.000 0.217 207 A C 2.739 180.301 177.584 -0.036 0.000 1.175 207 A CA 1.999 54.005 52.037 -0.051 0.000 0.627 207 A CB -0.573 18.408 19.000 -0.032 0.000 0.815 207 A HN 0.717 nan 8.150 nan 0.000 0.443 208 A N -0.301 122.490 122.820 -0.049 0.000 2.014 208 A HA 0.311 4.428 4.320 -0.339 0.000 0.218 208 A C 2.357 179.946 177.584 0.007 0.000 1.163 208 A CA 1.485 53.537 52.037 0.026 0.000 0.652 208 A CB -0.749 18.346 19.000 0.158 0.000 0.808 208 A HN 0.973 nan 8.150 nan 0.000 0.449 209 A N 0.345 123.122 122.820 -0.071 0.000 2.070 209 A HA -0.060 4.056 4.320 -0.339 0.000 0.220 209 A C 1.918 179.496 177.584 -0.011 0.000 1.159 209 A CA 1.366 53.375 52.037 -0.047 0.000 0.656 209 A CB -0.674 18.270 19.000 -0.093 0.000 0.800 209 A HN 0.559 nan 8.150 nan 0.000 0.453 210 I N -1.504 119.060 120.570 -0.011 0.000 2.676 210 I HA 0.002 3.969 4.170 -0.339 0.000 0.259 210 I C 1.932 178.057 176.117 0.013 0.000 1.194 210 I CA 0.868 62.169 61.300 0.000 0.000 1.473 210 I CB -0.500 37.499 38.000 -0.002 0.000 1.096 210 I HN 0.465 nan 8.210 nan 0.000 0.443 211 G N 0.639 109.453 108.800 0.022 0.000 2.195 211 G HA2 -0.192 3.565 3.960 -0.339 0.000 0.246 211 G HA3 -0.192 3.565 3.960 -0.339 0.000 0.246 211 G C 0.240 175.155 174.900 0.026 0.000 0.984 211 G CA 0.050 45.168 45.100 0.030 0.000 0.633 211 G HN 0.410 nan 8.290 nan 0.000 0.525 212 E N -0.040 120.172 120.200 0.020 0.000 3.099 212 E HA 0.579 4.726 4.350 -0.339 0.000 0.259 212 E C 0.419 177.030 176.600 0.017 0.000 1.274 212 E CA -0.753 55.657 56.400 0.016 0.000 1.111 212 E CB 0.590 30.297 29.700 0.012 0.000 1.327 212 E HN 0.171 nan 8.360 nan 0.000 0.652 213 V N 1.290 121.211 119.914 0.012 0.000 2.555 213 V HA 0.029 3.945 4.120 -0.339 0.000 0.286 213 V C 0.131 176.227 176.094 0.004 0.000 1.044 213 V CA -0.337 61.969 62.300 0.009 0.000 1.026 213 V CB 1.234 33.060 31.823 0.006 0.000 0.981 213 V HN 0.291 nan 8.190 nan 0.000 0.480 214 V N 6.345 126.261 119.914 0.004 0.000 2.405 214 V HA 0.251 4.168 4.120 -0.339 0.000 0.264 214 V C 0.108 176.190 176.094 -0.021 0.000 1.048 214 V CA -0.326 61.970 62.300 -0.007 0.000 0.966 214 V CB 0.798 32.621 31.823 0.002 0.000 1.015 214 V HN 1.124 nan 8.190 nan 0.000 0.477 215 D N 4.372 124.753 120.400 -0.033 0.000 2.650 215 D HA 0.598 5.034 4.640 -0.339 0.000 0.255 215 D C 1.104 177.344 176.300 -0.101 0.000 1.135 215 D CA -0.103 53.867 54.000 -0.050 0.000 1.099 215 D CB 1.303 42.086 40.800 -0.029 0.000 1.273 215 D HN 0.323 nan 8.370 nan 0.000 0.628 216 A N -0.329 122.415 122.820 -0.127 0.000 1.940 216 A HA -0.189 3.927 4.320 -0.339 0.000 0.219 216 A C 1.584 178.975 177.584 -0.321 0.000 1.176 216 A CA 1.797 53.664 52.037 -0.283 0.000 0.631 216 A CB -0.873 18.016 19.000 -0.184 0.000 0.814 216 A HN 0.600 nan 8.150 nan 0.000 0.446 217 D N -0.788 119.569 120.400 -0.071 0.000 2.149 217 D HA -0.125 4.312 4.640 -0.339 0.000 0.201 217 D C 2.281 178.589 176.300 0.014 0.000 0.972 217 D CA 1.970 55.998 54.000 0.047 0.000 0.835 217 D CB -0.493 40.349 40.800 0.071 0.000 0.966 217 D HN 0.608 nan 8.370 nan 0.000 0.476 218 T N 0.134 114.672 114.554 -0.028 0.000 2.788 218 T HA -0.127 4.019 4.350 -0.339 0.000 0.268 218 T C 2.083 176.757 174.700 -0.043 0.000 1.044 218 T CA 0.598 62.685 62.100 -0.022 0.000 1.139 218 T CB -0.158 68.697 68.868 -0.021 0.000 0.867 218 T HN -0.077 nan 8.240 nan 0.000 0.454 219 I N 0.620 121.117 120.570 -0.121 0.000 2.179 219 I HA -0.070 3.896 4.170 -0.339 0.000 0.242 219 I C 2.405 178.484 176.117 -0.064 0.000 1.088 219 I CA 1.365 62.578 61.300 -0.146 0.000 1.357 219 I CB -1.567 36.282 38.000 -0.251 0.000 1.051 219 I HN 0.279 nan 8.210 nan 0.000 0.409 220 Y N 0.955 121.277 120.300 0.036 0.000 2.274 220 Y HA -0.189 4.159 4.550 -0.338 0.000 0.290 220 Y C 2.745 178.656 175.900 0.018 0.000 1.145 220 Y CA 1.008 59.129 58.100 0.034 0.000 1.203 220 Y CB -1.041 37.447 38.460 0.048 0.000 0.984 220 Y HN 0.339 nan 8.280 nan 0.000 0.533 221 Q N 0.052 119.941 119.800 0.148 0.000 2.084 221 Q HA -0.161 3.975 4.340 -0.339 0.000 0.202 221 Q C 1.897 177.929 176.000 0.053 0.000 0.978 221 Q CA 1.516 57.369 55.803 0.084 0.000 0.844 221 Q CB -0.073 28.698 28.738 0.055 0.000 0.898 221 Q HN 0.338 nan 8.270 nan 0.000 0.426 222 I N 0.476 121.067 120.570 0.035 0.000 2.315 222 I HA -0.186 3.781 4.170 -0.339 0.000 0.248 222 I C 2.229 178.361 176.117 0.025 0.000 1.117 222 I CA 1.318 62.627 61.300 0.014 0.000 1.404 222 I CB -1.301 36.694 38.000 -0.009 0.000 1.071 222 I HN 0.224 nan 8.210 nan 0.000 0.419 223 T N 1.220 115.803 114.554 0.049 0.000 2.951 223 T HA 0.105 4.252 4.350 -0.339 0.000 0.268 223 T C 1.136 175.865 174.700 0.049 0.000 1.073 223 T CA 0.690 62.822 62.100 0.053 0.000 1.134 223 T CB -0.122 68.800 68.868 0.090 0.000 0.884 223 T HN 0.386 nan 8.240 nan 0.000 0.479 224 A N 0.000 122.856 122.820 0.060 0.000 2.254 224 A HA 0.000 4.116 4.320 -0.339 0.000 0.244 224 A CA 0.000 52.061 52.037 0.040 0.000 0.836 224 A CB 0.000 19.027 19.000 0.046 0.000 0.831 224 A HN 0.000 nan 8.150 nan 0.000 0.486