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 3ih2_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXLSKRDAIL KAAVEVFGKK GYDRATTDEI AEKAGVAKGL IFHYFKNKEE DATA SEQUENCE LYYQAYXSVT EKLQKEFENF LXKNRNRDIF DFXERWIEKK LEYSASHPEE DATA SEQUENCE ADFLITLVSV DEGLRKRILL DLEKSQRVFF DFVREKLKDL DLAEDVTEEI DATA SEQUENCE ALKFLXWFFS GFEEVYLRTY QGKPELLKRD XNTLVEEVKV XLRILKKGXT DATA SEQUENCE K 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.325 175.328 -0.005 0.000 0.993 0 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 0 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 3 S N 0.581 116.278 115.700 -0.005 0.000 2.580 3 S HA 0.178 4.661 4.470 0.022 0.000 0.266 3 S C 0.875 175.436 174.600 -0.065 0.000 1.354 3 S CA -0.393 57.789 58.200 -0.031 0.000 1.008 3 S CB 0.964 64.134 63.200 -0.050 0.000 0.898 3 S HN 0.623 nan 8.310 nan 0.000 0.555 4 K N 1.327 121.671 120.400 -0.095 0.000 2.147 4 K HA -0.095 4.238 4.320 0.022 0.000 0.205 4 K C 2.192 178.652 176.600 -0.234 0.000 1.049 4 K CA 1.523 57.744 56.287 -0.111 0.000 0.936 4 K CB -0.609 31.887 32.500 -0.007 0.000 0.722 4 K HN 0.793 nan 8.250 nan 0.000 0.446 5 R N 1.067 121.310 120.500 -0.429 0.000 2.073 5 R HA -0.100 4.253 4.340 0.022 0.000 0.229 5 R C 1.229 177.503 176.300 -0.043 0.000 1.120 5 R CA 1.499 57.383 56.100 -0.360 0.000 0.967 5 R CB 0.049 30.051 30.300 -0.497 0.000 0.862 5 R HN 0.023 nan 8.270 nan 0.000 0.436 6 D N 0.319 120.684 120.400 -0.058 0.000 2.224 6 D HA -0.062 4.591 4.640 0.022 0.000 0.205 6 D C 1.629 177.917 176.300 -0.021 0.000 0.965 6 D CA 1.238 55.227 54.000 -0.018 0.000 0.852 6 D CB -0.063 40.726 40.800 -0.019 0.000 0.947 6 D HN 0.380 nan 8.370 nan 0.000 0.494 7 A N 0.585 123.391 122.820 -0.024 0.000 1.898 7 A HA -0.108 4.225 4.320 0.022 0.000 0.216 7 A C 2.312 179.887 177.584 -0.016 0.000 1.181 7 A CA 0.773 52.799 52.037 -0.018 0.000 0.620 7 A CB -0.605 18.391 19.000 -0.007 0.000 0.819 7 A HN 0.169 nan 8.150 nan 0.000 0.442 8 I N -0.243 120.337 120.570 0.018 0.000 2.179 8 I HA -0.253 3.930 4.170 0.022 0.000 0.242 8 I C 2.330 178.407 176.117 -0.066 0.000 1.088 8 I CA 1.110 62.429 61.300 0.033 0.000 1.357 8 I CB -0.353 37.777 38.000 0.216 0.000 1.051 8 I HN 0.271 nan 8.210 nan 0.000 0.409 9 L N 0.611 121.808 121.223 -0.044 0.000 2.127 9 L HA -0.259 4.094 4.340 0.022 0.000 0.211 9 L C 2.620 179.391 176.870 -0.164 0.000 1.089 9 L CA 1.478 56.243 54.840 -0.124 0.000 0.757 9 L CB -0.604 41.429 42.059 -0.043 0.000 0.899 9 L HN 0.282 nan 8.230 nan 0.000 0.434 10 K N 0.373 120.705 120.400 -0.114 0.000 2.031 10 K HA -0.138 4.195 4.320 0.022 0.000 0.205 10 K C 2.219 178.735 176.600 -0.139 0.000 1.049 10 K CA 1.161 57.377 56.287 -0.119 0.000 0.939 10 K CB -0.080 32.376 32.500 -0.074 0.000 0.717 10 K HN 0.213 nan 8.250 nan 0.000 0.438 11 A N 1.370 124.116 122.820 -0.124 0.000 1.883 11 A HA -0.169 4.164 4.320 0.022 0.000 0.217 11 A C 2.360 179.813 177.584 -0.218 0.000 1.186 11 A CA 2.118 54.072 52.037 -0.138 0.000 0.624 11 A CB -0.965 17.972 19.000 -0.106 0.000 0.822 11 A HN 0.519 nan 8.150 nan 0.000 0.444 12 A N -0.552 122.101 122.820 -0.278 0.000 1.851 12 A HA -0.073 4.260 4.320 0.022 0.000 0.216 12 A C 2.232 179.597 177.584 -0.366 0.000 1.195 12 A CA 2.003 53.786 52.037 -0.423 0.000 0.622 12 A CB -1.245 17.566 19.000 -0.315 0.000 0.831 12 A HN 0.500 nan 8.150 nan 0.000 0.444 13 V N 0.157 119.797 119.914 -0.456 0.000 2.278 13 V HA -0.362 3.771 4.120 0.022 0.000 0.251 13 V C 2.476 178.442 176.094 -0.215 0.000 1.062 13 V CA 2.637 64.546 62.300 -0.653 0.000 1.038 13 V CB -0.946 30.533 31.823 -0.574 0.000 0.646 13 V HN 0.682 nan 8.190 nan 0.000 0.447 14 E N -0.561 119.555 120.200 -0.141 0.000 2.047 14 E HA -0.153 4.210 4.350 0.022 0.000 0.191 14 E C 2.181 178.775 176.600 -0.011 0.000 0.987 14 E CA 1.509 57.881 56.400 -0.048 0.000 0.799 14 E CB -0.171 29.491 29.700 -0.064 0.000 0.752 14 E HN 0.480 nan 8.360 nan 0.000 0.449 15 V N 0.577 120.440 119.914 -0.085 0.000 2.488 15 V HA -0.175 3.958 4.120 0.022 0.000 0.246 15 V C 1.837 177.961 176.094 0.051 0.000 1.046 15 V CA 1.259 63.513 62.300 -0.075 0.000 1.053 15 V CB -0.455 31.250 31.823 -0.197 0.000 0.679 15 V HN 0.150 nan 8.190 nan 0.000 0.458 16 F N 1.874 121.921 119.950 0.162 0.000 2.075 16 F HA -0.046 4.494 4.527 0.021 0.000 0.297 16 F C 2.518 178.529 175.800 0.352 0.000 1.113 16 F CA 1.494 59.701 58.000 0.346 0.000 1.218 16 F CB -1.566 37.824 39.000 0.649 0.000 0.984 16 F HN 0.198 nan 8.300 nan 0.000 0.472 17 G N -0.421 108.708 108.800 0.549 0.000 2.442 17 G HA2 -0.240 3.733 3.960 0.022 0.000 0.219 17 G HA3 -0.240 3.733 3.960 0.022 0.000 0.219 17 G C 1.818 176.852 174.900 0.223 0.000 1.141 17 G CA 0.775 46.098 45.100 0.372 0.000 0.763 17 G HN 0.269 nan 8.290 nan 0.000 0.554 18 K N -0.071 120.430 120.400 0.169 0.000 2.062 18 K HA 0.040 4.373 4.320 0.022 0.000 0.205 18 K C 2.260 178.926 176.600 0.110 0.000 1.051 18 K CA 0.988 57.340 56.287 0.108 0.000 0.941 18 K CB -0.028 32.510 32.500 0.063 0.000 0.719 18 K HN 0.206 nan 8.250 nan 0.000 0.440 19 K N -0.613 119.869 120.400 0.137 0.000 2.399 19 K HA 0.119 4.452 4.320 0.022 0.000 0.196 19 K C 0.412 177.103 176.600 0.151 0.000 1.103 19 K CA 0.383 56.740 56.287 0.116 0.000 0.986 19 K CB 1.388 33.939 32.500 0.085 0.000 0.952 19 K HN 0.264 nan 8.250 nan 0.000 0.541 20 G N 1.033 109.977 108.800 0.239 0.000 2.756 20 G HA2 -0.341 3.632 3.960 0.022 0.000 0.678 20 G HA3 -0.341 3.632 3.960 0.022 0.000 0.678 20 G C -0.065 175.040 174.900 0.342 0.000 1.349 20 G CA -0.052 45.206 45.100 0.264 0.000 0.847 20 G HN 0.176 nan 8.290 nan 0.000 0.548 21 Y N 0.446 120.822 120.300 0.126 0.000 2.200 21 Y HA -0.007 4.556 4.550 0.022 0.000 0.290 21 Y C 2.525 178.493 175.900 0.113 0.000 1.137 21 Y CA 2.665 60.795 58.100 0.050 0.000 1.163 21 Y CB 0.026 38.244 38.460 -0.403 0.000 0.988 21 Y HN 0.522 nan 8.280 nan 0.000 0.518 22 D N -0.216 120.181 120.400 -0.004 0.000 2.123 22 D HA -0.093 4.560 4.640 0.022 0.000 0.200 22 D C 2.189 178.455 176.300 -0.057 0.000 0.976 22 D CA 1.237 55.192 54.000 -0.075 0.000 0.831 22 D CB -0.218 40.600 40.800 0.029 0.000 0.974 22 D HN 0.378 nan 8.370 nan 0.000 0.469 23 R N 0.620 121.126 120.500 0.010 0.000 2.119 23 R HA 0.186 4.539 4.340 0.022 0.000 0.222 23 R C 0.939 177.245 176.300 0.011 0.000 1.088 23 R CA 0.239 56.348 56.100 0.015 0.000 0.984 23 R CB 0.051 30.372 30.300 0.034 0.000 0.884 23 R HN 0.003 nan 8.270 nan 0.000 0.447 24 A N 1.509 124.354 122.820 0.042 0.000 2.511 24 A HA 0.123 4.456 4.320 0.022 0.000 0.242 24 A C 0.328 177.892 177.584 -0.034 0.000 1.069 24 A CA 0.240 52.285 52.037 0.014 0.000 0.763 24 A CB 0.149 19.187 19.000 0.064 0.000 1.001 24 A HN 0.322 nan 8.150 nan 0.000 0.498 25 T N -1.077 113.442 114.554 -0.058 0.000 2.888 25 T HA 0.497 4.860 4.350 0.022 0.000 0.284 25 T C 1.069 175.728 174.700 -0.068 0.000 1.017 25 T CA 0.075 62.147 62.100 -0.047 0.000 1.022 25 T CB 1.283 70.134 68.868 -0.029 0.000 1.013 25 T HN 0.984 nan 8.240 nan 0.000 0.465 26 T N -0.936 113.601 114.554 -0.028 0.000 2.951 26 T HA -0.065 4.298 4.350 0.022 0.000 0.268 26 T C 1.137 175.835 174.700 -0.003 0.000 1.073 26 T CA 0.885 62.977 62.100 -0.014 0.000 1.134 26 T CB -0.477 68.427 68.868 0.060 0.000 0.884 26 T HN 0.582 nan 8.240 nan 0.000 0.479 27 D N 1.640 122.041 120.400 0.002 0.000 2.097 27 D HA -0.105 4.548 4.640 0.022 0.000 0.195 27 D C 2.048 178.340 176.300 -0.013 0.000 0.989 27 D CA 1.409 55.413 54.000 0.005 0.000 0.827 27 D CB -0.382 40.420 40.800 0.004 0.000 0.966 27 D HN 0.688 nan 8.370 nan 0.000 0.456 28 E N 0.335 120.515 120.200 -0.032 0.000 2.106 28 E HA -0.129 4.234 4.350 0.022 0.000 0.192 28 E C 2.255 178.816 176.600 -0.064 0.000 0.984 28 E CA 0.515 56.889 56.400 -0.044 0.000 0.806 28 E CB -0.058 29.611 29.700 -0.051 0.000 0.750 28 E HN 0.244 nan 8.360 nan 0.000 0.458 29 I N 0.946 121.458 120.570 -0.097 0.000 2.252 29 I HA -0.232 3.951 4.170 0.022 0.000 0.245 29 I C 2.593 178.675 176.117 -0.059 0.000 1.102 29 I CA 0.953 62.178 61.300 -0.124 0.000 1.385 29 I CB -0.339 37.537 38.000 -0.207 0.000 1.064 29 I HN 0.186 nan 8.210 nan 0.000 0.414 30 A N 0.781 123.590 122.820 -0.018 0.000 1.902 30 A HA -0.229 4.104 4.320 0.022 0.000 0.217 30 A C 2.422 180.013 177.584 0.011 0.000 1.181 30 A CA 2.141 54.191 52.037 0.022 0.000 0.623 30 A CB -1.018 18.010 19.000 0.048 0.000 0.818 30 A HN 0.456 nan 8.150 nan 0.000 0.443 31 E N 0.129 120.328 120.200 -0.003 0.000 2.106 31 E HA -0.187 4.176 4.350 0.022 0.000 0.192 31 E C 1.992 178.584 176.600 -0.013 0.000 0.984 31 E CA 1.752 58.150 56.400 -0.005 0.000 0.806 31 E CB -0.597 29.099 29.700 -0.008 0.000 0.750 31 E HN 0.739 nan 8.360 nan 0.000 0.458 32 K N -0.502 119.882 120.400 -0.027 0.000 2.148 32 K HA 0.108 4.441 4.320 0.022 0.000 0.204 32 K C 2.232 178.815 176.600 -0.029 0.000 1.050 32 K CA 1.019 57.286 56.287 -0.034 0.000 0.942 32 K CB -0.159 32.308 32.500 -0.055 0.000 0.724 32 K HN 0.331 nan 8.250 nan 0.000 0.446 33 A N -0.028 122.779 122.820 -0.022 0.000 2.169 33 A HA 0.199 4.532 4.320 0.022 0.000 0.212 33 A C 1.121 178.710 177.584 0.008 0.000 1.153 33 A CA 0.696 52.728 52.037 -0.008 0.000 0.756 33 A CB -0.339 18.664 19.000 0.004 0.000 0.813 33 A HN 0.445 nan 8.150 nan 0.000 0.471 34 G N -0.556 108.250 108.800 0.009 0.000 2.298 34 G HA2 0.001 3.974 3.960 0.022 0.000 0.287 34 G HA3 0.001 3.974 3.960 0.022 0.000 0.287 34 G C 0.051 174.968 174.900 0.027 0.000 1.075 34 G CA 0.560 45.668 45.100 0.013 0.000 0.960 34 G HN 1.804 nan 8.290 nan 0.000 0.502 35 V N -3.317 116.621 119.914 0.040 0.000 2.876 35 V HA 0.964 5.097 4.120 0.022 0.000 0.312 35 V C 0.628 176.756 176.094 0.057 0.000 1.085 35 V CA -0.783 61.554 62.300 0.061 0.000 0.945 35 V CB 1.521 33.403 31.823 0.100 0.000 1.017 35 V HN 1.930 nan 8.190 nan 0.000 0.428 36 A N 2.334 125.186 122.820 0.054 0.000 2.555 36 A HA 0.507 4.840 4.320 0.022 0.000 0.233 36 A C 1.587 179.211 177.584 0.067 0.000 1.060 36 A CA 0.750 52.815 52.037 0.047 0.000 0.759 36 A CB -0.112 18.908 19.000 0.034 0.000 0.995 36 A HN 1.979 nan 8.150 nan 0.000 0.506 37 K N 2.125 122.559 120.400 0.057 0.000 2.032 37 K HA -0.101 4.232 4.320 0.022 0.000 0.209 37 K C 2.452 179.116 176.600 0.107 0.000 1.048 37 K CA 2.506 58.835 56.287 0.071 0.000 0.927 37 K CB -1.762 30.766 32.500 0.046 0.000 0.712 37 K HN 1.619 nan 8.250 nan 0.000 0.441 38 G N 1.007 109.861 108.800 0.089 0.000 2.597 38 G HA2 -0.306 3.667 3.960 0.022 0.000 0.222 38 G HA3 -0.306 3.667 3.960 0.022 0.000 0.222 38 G C 1.731 176.742 174.900 0.185 0.000 1.135 38 G CA 1.226 46.398 45.100 0.120 0.000 0.759 38 G HN 0.479 nan 8.290 nan 0.000 0.595 39 L N 0.052 121.364 121.223 0.149 0.000 2.265 39 L HA 0.004 4.357 4.340 0.022 0.000 0.215 39 L C 2.787 179.844 176.870 0.312 0.000 1.117 39 L CA 0.372 55.316 54.840 0.173 0.000 0.782 39 L CB -0.218 41.955 42.059 0.190 0.000 0.914 39 L HN 0.284 nan 8.230 nan 0.000 0.441 40 I N -1.251 119.514 120.570 0.325 0.000 2.233 40 I HA -0.308 3.875 4.170 0.022 0.000 0.243 40 I C 2.456 178.807 176.117 0.391 0.000 1.093 40 I CA 1.210 62.760 61.300 0.417 0.000 1.380 40 I CB -0.344 37.844 38.000 0.314 0.000 1.067 40 I HN 0.165 nan 8.210 nan 0.000 0.413 41 F N 1.763 121.830 119.950 0.195 0.000 2.091 41 F HA -0.351 4.192 4.527 0.027 0.000 0.299 41 F C 2.636 178.489 175.800 0.088 0.000 1.103 41 F CA 2.397 60.482 58.000 0.141 0.000 1.228 41 F CB -0.635 38.421 39.000 0.093 0.000 0.984 41 F HN 0.095 nan 8.300 nan 0.000 0.477 42 H N -1.371 117.686 119.070 -0.022 0.000 2.289 42 H HA -0.248 4.322 4.556 0.023 0.000 0.296 42 H C 2.087 177.133 175.328 -0.470 0.000 1.091 42 H CA 2.775 58.650 56.048 -0.288 0.000 1.274 42 H CB -0.654 28.909 29.762 -0.333 0.000 1.364 42 H HN 0.464 nan 8.280 nan 0.000 0.490 43 Y N -1.946 118.288 120.300 -0.111 0.000 2.314 43 Y HA -0.010 4.551 4.550 0.018 0.000 0.294 43 Y C 1.348 176.811 175.900 -0.728 0.000 1.119 43 Y CA 0.737 58.563 58.100 -0.456 0.000 1.179 43 Y CB 0.264 38.399 38.460 -0.542 0.000 1.025 43 Y HN 0.168 nan 8.280 nan 0.000 0.541 44 F N -2.002 118.010 119.950 0.104 0.000 2.706 44 F HA 0.156 4.696 4.527 0.021 0.000 0.313 44 F C 1.537 177.328 175.800 -0.015 0.000 1.096 44 F CA 0.278 58.325 58.000 0.079 0.000 1.219 44 F CB 0.612 39.712 39.000 0.167 0.000 1.051 44 F HN -0.298 nan 8.300 nan 0.000 0.568 45 K N 1.265 121.603 120.400 -0.103 0.000 9.188 45 K HA -0.317 4.016 4.320 0.022 0.000 0.503 45 K C -0.283 176.399 176.600 0.136 0.000 0.367 45 K CA 2.127 58.309 56.287 -0.176 0.000 1.958 45 K CB -1.994 30.462 32.500 -0.073 0.000 0.698 45 K HN 0.778 nan 8.250 nan 0.000 1.029 46 N N -1.445 117.385 118.700 0.216 0.000 3.204 46 N HA 0.472 5.225 4.740 0.022 0.000 0.285 46 N C 0.326 176.001 175.510 0.274 0.000 1.536 46 N CA -0.352 52.846 53.050 0.246 0.000 0.832 46 N CB 0.831 39.440 38.487 0.203 0.000 1.645 46 N HN 0.276 nan 8.380 nan 0.000 0.586 47 K N -0.344 120.213 120.400 0.261 0.000 2.155 47 K HA -0.092 4.241 4.320 0.022 0.000 0.203 47 K C 1.395 178.266 176.600 0.452 0.000 1.052 47 K CA 1.240 57.718 56.287 0.318 0.000 0.948 47 K CB -0.007 32.615 32.500 0.204 0.000 0.728 47 K HN 0.684 nan 8.250 nan 0.000 0.448 48 E N 0.610 121.045 120.200 0.393 0.000 2.051 48 E HA -0.262 4.101 4.350 0.022 0.000 0.192 48 E C 1.800 178.593 176.600 0.321 0.000 0.991 48 E CA 1.533 58.145 56.400 0.352 0.000 0.799 48 E CB 0.004 29.821 29.700 0.196 0.000 0.748 48 E HN 0.245 nan 8.360 nan 0.000 0.449 49 E N 0.240 120.613 120.200 0.288 0.000 2.077 49 E HA -0.176 4.187 4.350 0.022 0.000 0.193 49 E C 1.954 178.785 176.600 0.385 0.000 0.989 49 E CA 0.912 57.504 56.400 0.320 0.000 0.800 49 E CB -0.354 29.507 29.700 0.269 0.000 0.746 49 E HN 0.324 nan 8.360 nan 0.000 0.452 50 L N -0.084 121.317 121.223 0.297 0.000 1.989 50 L HA -0.181 4.172 4.340 0.022 0.000 0.211 50 L C 2.158 179.159 176.870 0.217 0.000 1.071 50 L CA 2.115 56.945 54.840 -0.017 0.000 0.749 50 L CB -1.163 40.887 42.059 -0.014 0.000 0.890 50 L HN 0.340 nan 8.230 nan 0.000 0.431 51 Y N -1.262 119.214 120.300 0.294 0.000 2.128 51 Y HA -0.380 4.183 4.550 0.022 0.000 0.284 51 Y C 2.589 178.603 175.900 0.191 0.000 1.154 51 Y CA 2.379 60.538 58.100 0.098 0.000 1.149 51 Y CB -0.629 37.688 38.460 -0.239 0.000 0.976 51 Y HN 0.426 nan 8.280 nan 0.000 0.505 52 Y N 0.576 121.017 120.300 0.236 0.000 2.145 52 Y HA -0.255 4.303 4.550 0.013 0.000 0.286 52 Y C 2.523 178.514 175.900 0.151 0.000 1.145 52 Y CA 2.176 60.377 58.100 0.169 0.000 1.148 52 Y CB -0.644 37.904 38.460 0.146 0.000 0.981 52 Y HN 0.204 nan 8.280 nan 0.000 0.507 53 Q N 0.433 120.355 119.800 0.202 0.000 2.079 53 Q HA -0.082 4.271 4.340 0.022 0.000 0.200 53 Q C 2.390 178.403 176.000 0.022 0.000 0.974 53 Q CA 1.849 57.725 55.803 0.122 0.000 0.840 53 Q CB -0.635 28.336 28.738 0.388 0.000 0.898 53 Q HN 0.578 nan 8.270 nan 0.000 0.430 54 A N -1.037 121.785 122.820 0.003 0.000 1.933 54 A HA -0.137 4.196 4.320 0.022 0.000 0.218 54 A C 0.902 178.526 177.584 0.067 0.000 1.175 54 A CA 0.694 52.699 52.037 -0.054 0.000 0.628 54 A CB -0.729 18.164 19.000 -0.178 0.000 0.814 54 A HN 0.448 nan 8.150 nan 0.000 0.444 58 V N 2.046 121.932 119.914 -0.047 0.000 2.453 58 V HA 0.005 4.138 4.120 0.022 0.000 0.247 58 V C 2.724 178.770 176.094 -0.080 0.000 1.048 58 V CA 2.444 64.716 62.300 -0.047 0.000 1.049 58 V CB -0.896 30.907 31.823 -0.032 0.000 0.672 58 V HN 0.712 nan 8.190 nan 0.000 0.457 59 T N -0.870 113.612 114.554 -0.120 0.000 2.951 59 T HA -0.156 4.207 4.350 0.022 0.000 0.268 59 T C 2.020 176.699 174.700 -0.035 0.000 1.073 59 T CA 1.552 63.593 62.100 -0.099 0.000 1.134 59 T CB -0.056 68.762 68.868 -0.084 0.000 0.884 59 T HN 0.549 nan 8.240 nan 0.000 0.479 60 E N 0.386 120.575 120.200 -0.018 0.000 2.208 60 E HA -0.008 4.355 4.350 0.022 0.000 0.193 60 E C 2.152 178.761 176.600 0.015 0.000 0.988 60 E CA 1.009 57.414 56.400 0.008 0.000 0.828 60 E CB -0.217 29.491 29.700 0.013 0.000 0.763 60 E HN 0.643 nan 8.360 nan 0.000 0.478 61 K N -0.255 120.149 120.400 0.006 0.000 2.025 61 K HA 0.012 4.345 4.320 0.022 0.000 0.207 61 K C 2.371 178.964 176.600 -0.012 0.000 1.049 61 K CA 1.573 57.872 56.287 0.020 0.000 0.933 61 K CB -0.269 32.258 32.500 0.045 0.000 0.714 61 K HN 0.285 nan 8.250 nan 0.000 0.438 62 L N 0.550 121.727 121.223 -0.076 0.000 1.994 62 L HA -0.227 4.126 4.340 0.022 0.000 0.208 62 L C 2.656 179.550 176.870 0.041 0.000 1.071 62 L CA 1.252 56.022 54.840 -0.118 0.000 0.745 62 L CB -0.615 41.349 42.059 -0.159 0.000 0.892 62 L HN 0.231 nan 8.230 nan 0.000 0.431 63 Q N 0.462 120.295 119.800 0.055 0.000 2.173 63 Q HA -0.224 4.129 4.340 0.022 0.000 0.208 63 Q C 2.127 178.210 176.000 0.139 0.000 0.989 63 Q CA 1.725 57.600 55.803 0.119 0.000 0.872 63 Q CB 0.009 28.796 28.738 0.082 0.000 0.909 63 Q HN 0.164 nan 8.270 nan 0.000 0.420 64 K N -0.046 120.404 120.400 0.084 0.000 2.076 64 K HA -0.054 4.279 4.320 0.022 0.000 0.204 64 K C 1.864 178.505 176.600 0.069 0.000 1.051 64 K CA 0.969 57.294 56.287 0.064 0.000 0.949 64 K CB -0.147 32.384 32.500 0.051 0.000 0.726 64 K HN 0.271 nan 8.250 nan 0.000 0.443 65 E N 0.508 120.769 120.200 0.100 0.000 2.086 65 E HA -0.220 4.143 4.350 0.022 0.000 0.200 65 E C 1.910 178.605 176.600 0.158 0.000 1.012 65 E CA 1.090 57.587 56.400 0.161 0.000 0.812 65 E CB -0.572 29.239 29.700 0.185 0.000 0.743 65 E HN 0.250 nan 8.360 nan 0.000 0.453 66 F N 1.887 121.832 119.950 -0.007 0.000 2.102 66 F HA -0.158 4.380 4.527 0.018 0.000 0.298 66 F C 2.202 177.851 175.800 -0.252 0.000 1.105 66 F CA 1.777 59.581 58.000 -0.326 0.000 1.239 66 F CB -0.222 38.594 39.000 -0.307 0.000 0.991 66 F HN -0.026 nan 8.300 nan 0.000 0.474 67 E N 0.055 120.077 120.200 -0.298 0.000 2.118 67 E HA -0.234 4.129 4.350 0.022 0.000 0.195 67 E C 1.966 178.381 176.600 -0.307 0.000 0.992 67 E CA 1.299 57.491 56.400 -0.347 0.000 0.804 67 E CB -0.226 29.412 29.700 -0.104 0.000 0.741 67 E HN 0.420 nan 8.360 nan 0.000 0.458 68 N N 0.331 118.930 118.700 -0.168 0.000 2.069 68 N HA -0.198 4.555 4.740 0.022 0.000 0.191 68 N C 1.660 177.083 175.510 -0.146 0.000 1.031 68 N CA 1.052 54.039 53.050 -0.105 0.000 0.852 68 N CB -0.510 37.976 38.487 -0.001 0.000 1.018 68 N HN 0.142 nan 8.380 nan 0.000 0.423 69 F N 1.691 121.424 119.950 -0.363 0.000 2.113 69 F HA -0.035 4.504 4.527 0.020 0.000 0.297 69 F C 1.291 176.800 175.800 -0.484 0.000 1.103 69 F CA 0.215 57.976 58.000 -0.399 0.000 1.248 69 F CB -0.423 38.254 39.000 -0.538 0.000 0.999 69 F HN -0.050 nan 8.300 nan 0.000 0.475 73 N N 1.606 120.099 118.700 -0.345 0.000 2.280 73 N HA 0.029 4.782 4.740 0.022 0.000 0.192 73 N C 1.131 176.705 175.510 0.107 0.000 1.109 73 N CA 0.132 53.045 53.050 -0.228 0.000 0.855 73 N CB 0.417 38.475 38.487 -0.715 0.000 0.974 73 N HN 0.214 nan 8.380 nan 0.000 0.482 74 R N 1.506 122.010 120.500 0.006 0.000 2.196 74 R HA -0.157 4.196 4.340 0.022 0.000 0.259 74 R C 0.755 177.167 176.300 0.187 0.000 1.154 74 R CA 1.667 57.812 56.100 0.076 0.000 0.976 74 R CB 0.015 30.316 30.300 0.001 0.000 0.888 74 R HN 0.141 nan 8.270 nan 0.000 0.453 75 N N 0.217 118.979 118.700 0.103 0.000 2.398 75 N HA 0.006 4.759 4.740 0.022 0.000 0.188 75 N C -0.142 175.424 175.510 0.093 0.000 1.122 75 N CA 0.338 53.433 53.050 0.075 0.000 0.866 75 N CB 0.202 38.710 38.487 0.035 0.000 0.970 75 N HN 0.195 nan 8.380 nan 0.000 0.462 76 R N 0.625 121.224 120.500 0.164 0.000 2.649 76 R HA 0.085 4.438 4.340 0.022 0.000 0.270 76 R C -0.139 176.262 176.300 0.168 0.000 1.105 76 R CA -0.524 55.685 56.100 0.183 0.000 1.193 76 R CB 0.351 30.820 30.300 0.280 0.000 1.120 76 R HN 0.073 nan 8.270 nan 0.000 0.561 77 D N 0.467 120.964 120.400 0.162 0.000 2.424 77 D HA -0.064 4.589 4.640 0.022 0.000 0.244 77 D C 0.982 177.408 176.300 0.210 0.000 1.134 77 D CA -0.108 53.985 54.000 0.154 0.000 0.881 77 D CB 0.692 41.597 40.800 0.175 0.000 1.191 77 D HN 0.349 nan 8.370 nan 0.000 0.445 78 I N 3.703 124.324 120.570 0.085 0.000 2.286 78 I HA -0.133 4.050 4.170 0.022 0.000 0.248 78 I C 1.316 177.494 176.117 0.102 0.000 1.115 78 I CA 1.419 62.728 61.300 0.014 0.000 1.392 78 I CB -0.313 37.509 38.000 -0.297 0.000 1.065 78 I HN 0.554 nan 8.210 nan 0.000 0.418 79 F N 0.474 120.517 119.950 0.155 0.000 2.146 79 F HA -0.188 4.353 4.527 0.023 0.000 0.298 79 F C 2.378 178.295 175.800 0.195 0.000 1.096 79 F CA 1.781 59.865 58.000 0.140 0.000 1.275 79 F CB -0.753 38.275 39.000 0.047 0.000 1.008 79 F HN 0.132 nan 8.300 nan 0.000 0.480 80 D N -0.081 120.545 120.400 0.376 0.000 2.097 80 D HA -0.199 4.454 4.640 0.022 0.000 0.195 80 D C 1.072 177.589 176.300 0.360 0.000 0.989 80 D CA 0.563 54.743 54.000 0.300 0.000 0.827 80 D CB -0.319 40.627 40.800 0.243 0.000 0.966 80 D HN 0.075 nan 8.370 nan 0.000 0.456 84 R N 0.750 121.362 120.500 0.187 0.000 2.119 84 R HA 0.042 4.394 4.340 0.022 0.000 0.222 84 R C 1.960 178.282 176.300 0.036 0.000 1.088 84 R CA 1.199 57.400 56.100 0.169 0.000 0.984 84 R CB -0.008 30.481 30.300 0.315 0.000 0.884 84 R HN 0.340 nan 8.270 nan 0.000 0.447 85 W N 1.239 122.348 121.300 -0.318 0.000 2.388 85 W HA -0.121 4.552 4.660 0.022 0.000 0.294 85 W C 1.462 177.847 176.519 -0.222 0.000 1.212 85 W CA 1.007 57.953 57.345 -0.664 0.000 1.271 85 W CB -0.009 29.053 29.460 -0.662 0.000 1.126 85 W HN 0.019 nan 8.180 nan 0.000 0.535 86 I N 0.752 121.262 120.570 -0.100 0.000 2.252 86 I HA -0.320 3.863 4.170 0.022 0.000 0.245 86 I C 2.446 178.423 176.117 -0.232 0.000 1.102 86 I CA 1.772 62.969 61.300 -0.170 0.000 1.385 86 I CB -0.660 37.297 38.000 -0.072 0.000 1.064 86 I HN 0.016 nan 8.210 nan 0.000 0.414 87 E N 1.248 121.344 120.200 -0.173 0.000 2.049 87 E HA -0.272 4.091 4.350 0.022 0.000 0.198 87 E C 2.153 178.620 176.600 -0.222 0.000 1.007 87 E CA 1.409 57.716 56.400 -0.154 0.000 0.809 87 E CB 0.150 29.804 29.700 -0.076 0.000 0.749 87 E HN 0.222 nan 8.360 nan 0.000 0.450 88 K N 0.580 120.790 120.400 -0.316 0.000 2.103 88 K HA -0.159 4.174 4.320 0.022 0.000 0.207 88 K C 2.106 178.425 176.600 -0.469 0.000 1.048 88 K CA 1.271 57.334 56.287 -0.375 0.000 0.930 88 K CB -0.184 32.020 32.500 -0.493 0.000 0.716 88 K HN 0.170 nan 8.250 nan 0.000 0.444 89 K N 0.688 120.676 120.400 -0.686 0.000 2.097 89 K HA -0.030 4.303 4.320 0.022 0.000 0.205 89 K C 2.312 178.800 176.600 -0.187 0.000 1.050 89 K CA 0.724 56.720 56.287 -0.485 0.000 0.938 89 K CB -0.120 32.065 32.500 -0.525 0.000 0.718 89 K HN 0.031 nan 8.250 nan 0.000 0.442 90 L N 1.191 122.264 121.223 -0.250 0.000 1.989 90 L HA -0.266 4.087 4.340 0.022 0.000 0.211 90 L C 3.055 179.807 176.870 -0.197 0.000 1.071 90 L CA 2.071 56.713 54.840 -0.331 0.000 0.749 90 L CB -0.943 40.905 42.059 -0.351 0.000 0.890 90 L HN 0.387 nan 8.230 nan 0.000 0.431 91 E N -0.494 119.618 120.200 -0.147 0.000 2.085 91 E HA -0.346 4.017 4.350 0.022 0.000 0.194 91 E C 1.905 178.507 176.600 0.003 0.000 0.994 91 E CA 1.862 58.214 56.400 -0.081 0.000 0.801 91 E CB -1.383 28.277 29.700 -0.067 0.000 0.743 91 E HN 0.629 nan 8.360 nan 0.000 0.453 92 Y N 1.436 121.672 120.300 -0.107 0.000 2.128 92 Y HA -0.200 4.363 4.550 0.022 0.000 0.284 92 Y C 2.907 178.836 175.900 0.047 0.000 1.154 92 Y CA 2.193 60.267 58.100 -0.043 0.000 1.149 92 Y CB -0.142 38.211 38.460 -0.179 0.000 0.976 92 Y HN 0.267 nan 8.280 nan 0.000 0.505 93 S N 0.119 115.957 115.700 0.230 0.000 2.383 93 S HA -0.254 4.229 4.470 0.022 0.000 0.229 93 S C 2.158 176.799 174.600 0.067 0.000 1.030 93 S CA 1.069 59.379 58.200 0.183 0.000 1.002 93 S CB -0.698 62.621 63.200 0.200 0.000 0.829 93 S HN 0.629 nan 8.310 nan 0.000 0.467 94 A N 1.419 124.229 122.820 -0.017 0.000 1.968 94 A HA -0.038 4.295 4.320 0.022 0.000 0.217 94 A C 2.283 179.823 177.584 -0.073 0.000 1.169 94 A CA 1.688 53.684 52.037 -0.068 0.000 0.638 94 A CB -0.598 18.332 19.000 -0.118 0.000 0.812 94 A HN 0.604 nan 8.150 nan 0.000 0.446 95 S N -1.382 114.275 115.700 -0.071 0.000 2.501 95 S HA 0.026 4.509 4.470 0.022 0.000 0.220 95 S C 0.445 174.787 174.600 -0.430 0.000 0.997 95 S CA 0.496 58.581 58.200 -0.191 0.000 0.919 95 S CB -0.367 62.737 63.200 -0.161 0.000 0.778 95 S HN 0.600 nan 8.310 nan 0.000 0.523 96 H N 1.476 120.398 119.070 -0.247 0.000 2.471 96 H HA 0.387 4.957 4.556 0.022 0.000 0.234 96 H C -2.154 173.139 175.328 -0.060 0.000 1.388 96 H CA -1.810 54.114 56.048 -0.207 0.000 1.198 96 H CB 0.624 30.154 29.762 -0.385 0.000 1.714 96 H HN 0.259 nan 8.280 nan 0.000 0.536 97 P HA -0.169 nan 4.420 nan 0.000 0.216 97 P C 0.944 178.293 177.300 0.081 0.000 1.150 97 P CA 1.195 64.327 63.100 0.054 0.000 0.837 97 P CB 0.712 32.423 31.700 0.017 0.000 0.786 98 E N 0.368 120.605 120.200 0.062 0.000 2.051 98 E HA -0.168 4.195 4.350 0.022 0.000 0.192 98 E C 2.119 178.800 176.600 0.136 0.000 0.991 98 E CA 1.142 57.589 56.400 0.078 0.000 0.799 98 E CB -0.663 29.054 29.700 0.028 0.000 0.748 98 E HN 0.414 nan 8.360 nan 0.000 0.449 99 E N 0.444 120.731 120.200 0.146 0.000 2.085 99 E HA -0.249 4.114 4.350 0.022 0.000 0.194 99 E C 2.099 178.823 176.600 0.207 0.000 0.994 99 E CA 1.044 57.565 56.400 0.202 0.000 0.801 99 E CB -0.218 29.618 29.700 0.226 0.000 0.743 99 E HN 0.291 nan 8.360 nan 0.000 0.453 100 A N 1.835 124.760 122.820 0.175 0.000 1.877 100 A HA -0.226 4.107 4.320 0.022 0.000 0.216 100 A C 1.739 179.388 177.584 0.107 0.000 1.186 100 A CA 1.857 53.971 52.037 0.128 0.000 0.620 100 A CB -0.435 18.649 19.000 0.140 0.000 0.822 100 A HN 0.089 nan 8.150 nan 0.000 0.443 101 D N -1.185 119.296 120.400 0.135 0.000 2.178 101 D HA -0.127 4.526 4.640 0.022 0.000 0.201 101 D C 1.538 177.950 176.300 0.187 0.000 0.980 101 D CA 1.247 55.329 54.000 0.136 0.000 0.842 101 D CB -0.384 40.496 40.800 0.134 0.000 0.948 101 D HN 0.507 nan 8.370 nan 0.000 0.472 102 F N 1.064 121.060 119.950 0.077 0.000 2.163 102 F HA -0.004 4.534 4.527 0.019 0.000 0.297 102 F C 1.966 177.834 175.800 0.112 0.000 1.094 102 F CA 0.829 58.894 58.000 0.108 0.000 1.290 102 F CB -0.353 38.686 39.000 0.065 0.000 1.017 102 F HN -0.138 nan 8.300 nan 0.000 0.483 103 L N -0.317 120.807 121.223 -0.165 0.000 2.127 103 L HA -0.218 4.135 4.340 0.022 0.000 0.211 103 L C 2.666 179.512 176.870 -0.040 0.000 1.089 103 L CA 1.082 55.774 54.840 -0.248 0.000 0.757 103 L CB -0.778 41.169 42.059 -0.188 0.000 0.899 103 L HN 0.189 nan 8.230 nan 0.000 0.434 104 I N -0.282 120.267 120.570 -0.035 0.000 3.111 104 I HA -0.139 4.044 4.170 0.022 0.000 0.272 104 I C 2.557 178.668 176.117 -0.010 0.000 1.268 104 I CA 1.398 62.681 61.300 -0.028 0.000 1.467 104 I CB -0.745 37.233 38.000 -0.037 0.000 1.087 104 I HN 0.615 nan 8.210 nan 0.000 0.467 105 T N -2.117 112.443 114.554 0.010 0.000 3.072 105 T HA -0.077 4.286 4.350 0.022 0.000 0.266 105 T C 2.060 176.749 174.700 -0.017 0.000 1.127 105 T CA 0.916 63.038 62.100 0.037 0.000 1.107 105 T CB -0.645 68.310 68.868 0.146 0.000 0.910 105 T HN 0.500 nan 8.240 nan 0.000 0.513 106 L N 0.533 121.734 121.223 -0.037 0.000 2.089 106 L HA -0.105 4.248 4.340 0.022 0.000 0.213 106 L C 2.636 179.406 176.870 -0.167 0.000 1.079 106 L CA 1.420 56.161 54.840 -0.165 0.000 0.758 106 L CB -0.555 41.362 42.059 -0.237 0.000 0.891 106 L HN 0.280 nan 8.230 nan 0.000 0.433 107 V N -0.420 119.431 119.914 -0.105 0.000 2.626 107 V HA -0.232 3.901 4.120 0.022 0.000 0.252 107 V C 2.766 178.805 176.094 -0.092 0.000 1.067 107 V CA 1.934 64.178 62.300 -0.093 0.000 1.081 107 V CB -0.104 31.682 31.823 -0.062 0.000 0.686 107 V HN 0.690 nan 8.190 nan 0.000 0.468 108 S N -0.289 115.363 115.700 -0.081 0.000 2.481 108 S HA 0.038 4.521 4.470 0.022 0.000 0.231 108 S C 1.048 175.592 174.600 -0.093 0.000 0.996 108 S CA 1.159 59.325 58.200 -0.057 0.000 0.942 108 S CB -0.618 nan 63.200 nan 0.000 0.768 108 S HN 0.634 nan 8.310 nan 0.000 0.520 109 V N 1.041 120.823 119.914 -0.219 0.000 3.003 109 V HA 0.378 4.511 4.120 0.022 0.000 0.305 109 V C -0.108 175.839 176.094 -0.245 0.000 1.078 109 V CA -1.379 60.707 62.300 -0.357 0.000 1.083 109 V CB 0.657 32.019 31.823 -0.768 0.000 1.039 109 V HN 0.462 nan 8.190 nan 0.000 0.481 110 D N 1.842 122.111 120.400 -0.218 0.000 2.472 110 D HA 0.078 4.731 4.640 0.022 0.000 0.237 110 D C 1.187 177.397 176.300 -0.150 0.000 1.141 110 D CA 0.608 54.527 54.000 -0.134 0.000 0.875 110 D CB 1.211 41.959 40.800 -0.087 0.000 1.192 110 D HN 0.898 nan 8.370 nan 0.000 0.450 111 E N 2.401 122.540 120.200 -0.102 0.000 2.171 111 E HA -0.142 4.221 4.350 0.022 0.000 0.197 111 E C 2.074 178.615 176.600 -0.097 0.000 0.997 111 E CA 1.646 57.990 56.400 -0.093 0.000 0.810 111 E CB -1.065 28.597 29.700 -0.063 0.000 0.738 111 E HN 0.764 nan 8.360 nan 0.000 0.467 112 G N -0.813 107.932 108.800 -0.091 0.000 2.813 112 G HA2 0.216 4.189 3.960 0.022 0.000 0.209 112 G HA3 0.216 4.189 3.960 0.022 0.000 0.209 112 G C 1.521 176.358 174.900 -0.105 0.000 1.150 112 G CA 0.818 45.869 45.100 -0.083 0.000 0.785 112 G HN 0.452 nan 8.290 nan 0.000 0.535 113 L N -0.106 121.023 121.223 -0.156 0.000 2.316 113 L HA 0.410 4.763 4.340 0.022 0.000 0.207 113 L C 2.478 179.242 176.870 -0.176 0.000 1.070 113 L CA 1.011 55.738 54.840 -0.188 0.000 0.820 113 L CB -0.335 41.520 42.059 -0.341 0.000 0.992 113 L HN 0.137 nan 8.230 nan 0.000 0.466 114 R N -0.214 120.162 120.500 -0.207 0.000 2.096 114 R HA -0.217 4.136 4.340 0.022 0.000 0.235 114 R C 2.231 178.459 176.300 -0.121 0.000 1.127 114 R CA 1.592 57.578 56.100 -0.190 0.000 0.968 114 R CB -0.083 30.105 30.300 -0.187 0.000 0.861 114 R HN 0.211 nan 8.270 nan 0.000 0.440 115 K N 1.049 121.393 120.400 -0.095 0.000 2.026 115 K HA -0.156 4.177 4.320 0.022 0.000 0.208 115 K C 2.127 178.703 176.600 -0.040 0.000 1.048 115 K CA 1.752 58.002 56.287 -0.062 0.000 0.929 115 K CB -0.334 32.132 32.500 -0.057 0.000 0.713 115 K HN 0.111 nan 8.250 nan 0.000 0.439 116 R N 0.351 120.828 120.500 -0.039 0.000 2.094 116 R HA -0.141 4.212 4.340 0.022 0.000 0.239 116 R C 2.262 178.607 176.300 0.075 0.000 1.137 116 R CA 2.149 58.243 56.100 -0.011 0.000 0.943 116 R CB -0.486 29.779 30.300 -0.057 0.000 0.850 116 R HN 0.304 nan 8.270 nan 0.000 0.433 117 I N 0.900 121.518 120.570 0.080 0.000 2.208 117 I HA -0.326 3.857 4.170 0.022 0.000 0.245 117 I C 2.261 178.394 176.117 0.026 0.000 1.097 117 I CA 1.278 62.628 61.300 0.083 0.000 1.363 117 I CB -0.205 37.736 38.000 -0.099 0.000 1.051 117 I HN 0.289 nan 8.210 nan 0.000 0.413 118 L N -0.072 121.141 121.223 -0.017 0.000 2.109 118 L HA -0.181 4.172 4.340 0.022 0.000 0.207 118 L C 2.535 179.406 176.870 0.001 0.000 1.086 118 L CA 1.001 55.831 54.840 -0.018 0.000 0.760 118 L CB -0.478 41.558 42.059 -0.039 0.000 0.910 118 L HN 0.250 nan 8.230 nan 0.000 0.437 119 L N -0.132 121.096 121.223 0.008 0.000 1.990 119 L HA -0.284 4.069 4.340 0.022 0.000 0.213 119 L C 2.118 179.012 176.870 0.041 0.000 1.072 119 L CA 1.434 56.283 54.840 0.015 0.000 0.755 119 L CB -0.614 41.453 42.059 0.013 0.000 0.889 119 L HN 0.293 nan 8.230 nan 0.000 0.432 120 D N -0.516 119.933 120.400 0.083 0.000 2.269 120 D HA -0.048 4.605 4.640 0.022 0.000 0.208 120 D C 2.232 178.580 176.300 0.080 0.000 0.963 120 D CA 0.876 54.946 54.000 0.117 0.000 0.864 120 D CB 0.113 41.061 40.800 0.247 0.000 0.936 120 D HN 0.300 nan 8.370 nan 0.000 0.505 121 L N 0.167 121.426 121.223 0.059 0.000 2.477 121 L HA 0.036 4.389 4.340 0.022 0.000 0.220 121 L C 2.111 178.999 176.870 0.030 0.000 1.106 121 L CA 0.181 55.049 54.840 0.047 0.000 0.851 121 L CB 0.056 42.147 42.059 0.054 0.000 0.994 121 L HN -0.124 nan 8.230 nan 0.000 0.462 122 E N 1.490 121.699 120.200 0.016 0.000 2.097 122 E HA -0.295 4.068 4.350 0.022 0.000 0.196 122 E C 2.092 178.691 176.600 -0.002 0.000 1.000 122 E CA 1.653 58.047 56.400 -0.010 0.000 0.804 122 E CB 0.007 29.692 29.700 -0.025 0.000 0.740 122 E HN 0.257 nan 8.360 nan 0.000 0.454 123 K N -0.352 120.060 120.400 0.019 0.000 2.097 123 K HA -0.116 4.217 4.320 0.022 0.000 0.205 123 K C 2.192 178.819 176.600 0.046 0.000 1.050 123 K CA 1.548 57.853 56.287 0.030 0.000 0.938 123 K CB -0.230 32.292 32.500 0.036 0.000 0.718 123 K HN 0.254 nan 8.250 nan 0.000 0.442 124 S N -0.011 115.716 115.700 0.046 0.000 2.388 124 S HA -0.099 4.384 4.470 0.022 0.000 0.223 124 S C 1.914 176.544 174.600 0.050 0.000 1.034 124 S CA 0.461 58.696 58.200 0.057 0.000 0.963 124 S CB -0.186 63.045 63.200 0.053 0.000 0.827 124 S HN 0.369 nan 8.310 nan 0.000 0.481 125 Q N 0.608 120.430 119.800 0.036 0.000 2.170 125 Q HA 0.045 4.398 4.340 0.022 0.000 0.203 125 Q C 2.342 178.389 176.000 0.079 0.000 0.976 125 Q CA 0.937 56.765 55.803 0.040 0.000 0.858 125 Q CB -0.176 28.584 28.738 0.037 0.000 0.907 125 Q HN 0.436 nan 8.270 nan 0.000 0.433 126 R N 0.161 120.698 120.500 0.061 0.000 2.193 126 R HA -0.090 4.263 4.340 0.022 0.000 0.229 126 R C 2.145 178.560 176.300 0.193 0.000 1.110 126 R CA 0.714 56.880 56.100 0.110 0.000 0.988 126 R CB -0.409 29.920 30.300 0.048 0.000 0.871 126 R HN 0.191 nan 8.270 nan 0.000 0.458 127 V N 0.834 120.849 119.914 0.169 0.000 2.255 127 V HA -0.267 3.866 4.120 0.022 0.000 0.247 127 V C 2.084 178.366 176.094 0.313 0.000 1.051 127 V CA 1.867 64.301 62.300 0.223 0.000 1.018 127 V CB -0.711 31.262 31.823 0.250 0.000 0.641 127 V HN 0.152 nan 8.190 nan 0.000 0.445 128 F N 0.551 120.531 119.950 0.050 0.000 2.102 128 F HA -0.183 4.356 4.527 0.020 0.000 0.298 128 F C 2.174 178.034 175.800 0.100 0.000 1.105 128 F CA 1.389 59.387 58.000 -0.003 0.000 1.239 128 F CB -0.855 37.853 39.000 -0.487 0.000 0.991 128 F HN 0.188 nan 8.300 nan 0.000 0.474 129 F N 1.547 121.393 119.950 -0.172 0.000 2.091 129 F HA -0.270 4.270 4.527 0.022 0.000 0.299 129 F C 2.124 177.830 175.800 -0.157 0.000 1.103 129 F CA 2.358 60.211 58.000 -0.245 0.000 1.228 129 F CB -0.693 38.246 39.000 -0.102 0.000 0.984 129 F HN -0.057 nan 8.300 nan 0.000 0.477 130 D N -0.546 119.922 120.400 0.114 0.000 2.264 130 D HA -0.165 4.488 4.640 0.022 0.000 0.208 130 D C 1.855 178.123 176.300 -0.054 0.000 0.966 130 D CA 0.964 54.978 54.000 0.025 0.000 0.864 130 D CB -0.495 40.386 40.800 0.135 0.000 0.933 130 D HN 0.407 nan 8.370 nan 0.000 0.499 131 F N 0.681 120.525 119.950 -0.175 0.000 2.219 131 F HA -0.093 4.447 4.527 0.022 0.000 0.294 131 F C 2.023 177.630 175.800 -0.322 0.000 1.086 131 F CA 0.730 58.611 58.000 -0.197 0.000 1.330 131 F CB -0.253 38.683 39.000 -0.107 0.000 1.047 131 F HN -0.223 nan 8.300 nan 0.000 0.495 132 V N 1.290 120.913 119.914 -0.485 0.000 2.295 132 V HA -0.301 3.832 4.120 0.022 0.000 0.246 132 V C 2.608 178.370 176.094 -0.553 0.000 1.049 132 V CA 2.314 64.240 62.300 -0.622 0.000 1.024 132 V CB -0.854 30.557 31.823 -0.687 0.000 0.648 132 V HN 0.311 nan 8.190 nan 0.000 0.447 133 R N -0.148 120.028 120.500 -0.540 0.000 2.096 133 R HA -0.260 4.093 4.340 0.022 0.000 0.240 133 R C 2.363 178.469 176.300 -0.324 0.000 1.139 133 R CA 2.195 58.033 56.100 -0.437 0.000 0.952 133 R CB -0.212 29.821 30.300 -0.445 0.000 0.854 133 R HN 0.517 nan 8.270 nan 0.000 0.436 134 E N 0.420 120.425 120.200 -0.326 0.000 2.072 134 E HA -0.137 4.226 4.350 0.022 0.000 0.191 134 E C 1.623 178.034 176.600 -0.315 0.000 0.985 134 E CA 1.383 57.619 56.400 -0.273 0.000 0.801 134 E CB 0.145 29.699 29.700 -0.243 0.000 0.750 134 E HN 0.129 nan 8.360 nan 0.000 0.452 135 K N -0.005 120.113 120.400 -0.469 0.000 2.211 135 K HA -0.056 4.277 4.320 0.022 0.000 0.203 135 K C 1.993 178.421 176.600 -0.286 0.000 1.050 135 K CA 0.584 56.609 56.287 -0.437 0.000 0.945 135 K CB -0.128 31.983 32.500 -0.650 0.000 0.732 135 K HN 0.292 nan 8.250 nan 0.000 0.451 136 L N 0.934 121.991 121.223 -0.277 0.000 2.376 136 L HA -0.138 4.215 4.340 0.022 0.000 0.219 136 L C 2.073 178.866 176.870 -0.128 0.000 1.133 136 L CA 0.830 55.555 54.840 -0.191 0.000 0.816 136 L CB -0.169 41.771 42.059 -0.198 0.000 0.933 136 L HN 0.001 nan 8.230 nan 0.000 0.449 137 K N -1.669 118.650 120.400 -0.136 0.000 2.296 137 K HA -0.043 4.290 4.320 0.022 0.000 0.200 137 K C 0.929 177.484 176.600 -0.075 0.000 1.048 137 K CA 0.650 56.880 56.287 -0.094 0.000 0.966 137 K CB -0.418 32.025 32.500 -0.095 0.000 0.754 137 K HN 0.362 nan 8.250 nan 0.000 0.466 138 D N 0.161 120.508 120.400 -0.088 0.000 2.324 138 D HA 0.126 4.779 4.640 0.022 0.000 0.235 138 D C -0.401 175.878 176.300 -0.035 0.000 1.095 138 D CA 0.115 54.078 54.000 -0.062 0.000 0.871 138 D CB -0.125 40.630 40.800 -0.075 0.000 0.906 138 D HN 0.057 nan 8.370 nan 0.000 0.522 139 L N 0.894 122.099 121.223 -0.030 0.000 2.322 139 L HA 0.253 4.606 4.340 0.022 0.000 0.281 139 L C -0.316 176.559 176.870 0.007 0.000 1.014 139 L CA -0.672 54.170 54.840 0.004 0.000 0.815 139 L CB 1.893 43.958 42.059 0.010 0.000 1.247 139 L HN -0.310 nan 8.230 nan 0.000 0.421 140 D N 4.211 124.621 120.400 0.018 0.000 2.470 140 D HA 0.257 4.910 4.640 0.022 0.000 0.226 140 D C -0.227 176.083 176.300 0.016 0.000 1.196 140 D CA 0.289 54.295 54.000 0.010 0.000 0.979 140 D CB -0.016 40.788 40.800 0.006 0.000 1.059 140 D HN 0.331 nan 8.370 nan 0.000 0.515 141 L N 1.003 122.235 121.223 0.014 0.000 2.416 141 L HA 0.706 5.059 4.340 0.022 0.000 0.263 141 L C 0.464 177.343 176.870 0.015 0.000 1.065 141 L CA -1.163 53.690 54.840 0.022 0.000 0.798 141 L CB 1.186 43.257 42.059 0.021 0.000 1.267 141 L HN 0.223 nan 8.230 nan 0.000 0.467 142 A N -0.499 122.333 122.820 0.020 0.000 2.330 142 A HA 0.536 4.869 4.320 0.022 0.000 0.327 142 A C 0.439 178.033 177.584 0.016 0.000 1.155 142 A CA -0.016 52.031 52.037 0.016 0.000 0.803 142 A CB 1.254 20.266 19.000 0.020 0.000 1.208 142 A HN 0.840 nan 8.150 nan 0.000 0.477 143 E N 1.200 121.407 120.200 0.011 0.000 2.526 143 E HA -0.132 4.231 4.350 0.022 0.000 0.205 143 E C 0.440 177.046 176.600 0.009 0.000 1.104 143 E CA 1.591 57.996 56.400 0.008 0.000 0.899 143 E CB -0.751 28.952 29.700 0.005 0.000 0.838 143 E HN 0.753 nan 8.360 nan 0.000 0.564 144 D N -1.177 119.232 120.400 0.014 0.000 2.454 144 D HA 0.067 4.720 4.640 0.022 0.000 0.214 144 D C 0.347 176.660 176.300 0.021 0.000 1.088 144 D CA 0.053 54.062 54.000 0.015 0.000 0.855 144 D CB 0.278 41.088 40.800 0.017 0.000 1.025 144 D HN 0.293 nan 8.370 nan 0.000 0.502 145 V N 3.260 123.191 119.914 0.028 0.000 2.320 145 V HA 0.181 4.314 4.120 0.022 0.000 0.265 145 V C 0.681 176.792 176.094 0.029 0.000 1.048 145 V CA -0.694 61.630 62.300 0.040 0.000 0.865 145 V CB 0.336 32.194 31.823 0.059 0.000 1.043 145 V HN 0.188 nan 8.190 nan 0.000 0.474 146 T N 0.763 115.331 114.554 0.023 0.000 2.940 146 T HA 0.079 4.442 4.350 0.022 0.000 0.309 146 T C 1.110 175.820 174.700 0.016 0.000 1.056 146 T CA -0.189 61.920 62.100 0.015 0.000 1.137 146 T CB 0.828 69.703 68.868 0.012 0.000 0.976 146 T HN 0.710 nan 8.240 nan 0.000 0.547 147 E N 1.338 121.537 120.200 -0.002 0.000 2.147 147 E HA -0.210 4.153 4.350 0.022 0.000 0.199 147 E C 2.321 178.911 176.600 -0.017 0.000 1.005 147 E CA 1.845 58.233 56.400 -0.022 0.000 0.810 147 E CB -0.074 29.600 29.700 -0.044 0.000 0.736 147 E HN 0.819 nan 8.360 nan 0.000 0.460 148 E N -0.223 119.978 120.200 0.001 0.000 2.072 148 E HA -0.139 4.224 4.350 0.022 0.000 0.191 148 E C 2.213 178.839 176.600 0.044 0.000 0.985 148 E CA 1.142 57.554 56.400 0.020 0.000 0.801 148 E CB -0.618 29.097 29.700 0.025 0.000 0.750 148 E HN 0.303 nan 8.360 nan 0.000 0.452 149 I N 0.717 121.315 120.570 0.047 0.000 2.353 149 I HA -0.034 4.149 4.170 0.022 0.000 0.248 149 I C 2.793 178.989 176.117 0.132 0.000 1.119 149 I CA 0.810 62.151 61.300 0.069 0.000 1.417 149 I CB -1.482 36.547 38.000 0.049 0.000 1.078 149 I HN 0.530 nan 8.210 nan 0.000 0.421 150 A N 0.207 123.091 122.820 0.106 0.000 1.883 150 A HA -0.212 4.121 4.320 0.022 0.000 0.217 150 A C 2.233 179.871 177.584 0.090 0.000 1.186 150 A CA 1.915 54.023 52.037 0.119 0.000 0.624 150 A CB -0.799 18.238 19.000 0.061 0.000 0.822 150 A HN 0.477 nan 8.150 nan 0.000 0.444 151 L N -0.164 121.071 121.223 0.019 0.000 2.017 151 L HA -0.137 4.216 4.340 0.022 0.000 0.208 151 L C 2.306 179.235 176.870 0.098 0.000 1.073 151 L CA 2.625 57.440 54.840 -0.040 0.000 0.745 151 L CB -0.611 41.360 42.059 -0.147 0.000 0.894 151 L HN 0.449 nan 8.230 nan 0.000 0.432 152 K N -1.611 118.884 120.400 0.160 0.000 2.032 152 K HA -0.239 4.094 4.320 0.022 0.000 0.209 152 K C 2.178 178.995 176.600 0.361 0.000 1.048 152 K CA 1.696 58.121 56.287 0.230 0.000 0.927 152 K CB -0.370 32.218 32.500 0.146 0.000 0.712 152 K HN 0.255 nan 8.250 nan 0.000 0.441 153 F N 1.814 121.871 119.950 0.179 0.000 2.102 153 F HA -0.051 4.489 4.527 0.021 0.000 0.298 153 F C 0.994 177.046 175.800 0.420 0.000 1.105 153 F CA 0.896 59.054 58.000 0.263 0.000 1.239 153 F CB -0.571 38.530 39.000 0.168 0.000 0.991 153 F HN -0.079 nan 8.300 nan 0.000 0.474 157 F N 1.808 121.968 119.950 0.351 0.000 2.063 157 F HA -0.202 4.338 4.527 0.021 0.000 0.298 157 F C 2.144 177.902 175.800 -0.071 0.000 1.109 157 F CA 2.956 60.924 58.000 -0.053 0.000 1.212 157 F CB -1.101 38.052 39.000 0.255 0.000 0.973 157 F HN 0.001 nan 8.300 nan 0.000 0.480 158 F N 0.446 120.498 119.950 0.171 0.000 2.216 158 F HA -0.130 4.410 4.527 0.021 0.000 0.300 158 F C 2.574 178.394 175.800 0.034 0.000 1.085 158 F CA 1.668 59.771 58.000 0.171 0.000 1.326 158 F CB -0.523 38.727 39.000 0.415 0.000 1.027 158 F HN 0.146 nan 8.300 nan 0.000 0.497 159 S N -0.872 114.823 115.700 -0.008 0.000 2.497 159 S HA 0.200 4.683 4.470 0.022 0.000 0.218 159 S C 2.194 176.622 174.600 -0.287 0.000 1.023 159 S CA 0.375 58.521 58.200 -0.090 0.000 0.913 159 S CB -0.647 62.650 63.200 0.161 0.000 0.800 159 S HN 0.332 nan 8.310 nan 0.000 0.505 160 G N 0.997 109.504 108.800 -0.488 0.000 2.402 160 G HA2 -0.091 3.882 3.960 0.022 0.000 0.216 160 G HA3 -0.091 3.882 3.960 0.022 0.000 0.216 160 G C 1.170 175.754 174.900 -0.526 0.000 1.162 160 G CA 0.800 45.533 45.100 -0.610 0.000 0.777 160 G HN 0.517 nan 8.290 nan 0.000 0.539 161 F N 1.645 121.152 119.950 -0.739 0.000 2.126 161 F HA -0.091 4.449 4.527 0.021 0.000 0.299 161 F C 2.512 178.038 175.800 -0.458 0.000 1.096 161 F CA 2.126 59.774 58.000 -0.586 0.000 1.255 161 F CB -0.189 38.370 39.000 -0.734 0.000 0.997 161 F HN 0.349 nan 8.300 nan 0.000 0.479 162 E N 0.094 119.959 120.200 -0.558 0.000 2.017 162 E HA -0.275 4.088 4.350 0.022 0.000 0.193 162 E C 2.289 178.338 176.600 -0.919 0.000 0.997 162 E CA 1.521 57.389 56.400 -0.887 0.000 0.804 162 E CB -0.550 28.799 29.700 -0.585 0.000 0.757 162 E HN 0.590 nan 8.360 nan 0.000 0.448 163 E N -0.150 119.726 120.200 -0.540 0.000 2.114 163 E HA -0.220 4.143 4.350 0.022 0.000 0.199 163 E C 2.156 178.531 176.600 -0.376 0.000 1.008 163 E CA 1.625 57.793 56.400 -0.387 0.000 0.810 163 E CB 0.049 29.600 29.700 -0.247 0.000 0.739 163 E HN 0.215 nan 8.360 nan 0.000 0.456 164 V N 0.758 120.433 119.914 -0.399 0.000 2.343 164 V HA -0.272 3.861 4.120 0.022 0.000 0.247 164 V C 2.206 178.139 176.094 -0.270 0.000 1.051 164 V CA 2.170 64.291 62.300 -0.299 0.000 1.036 164 V CB -0.706 30.961 31.823 -0.260 0.000 0.654 164 V HN 0.470 nan 8.190 nan 0.000 0.451 165 Y N -0.757 119.329 120.300 -0.358 0.000 2.420 165 Y HA 0.107 4.670 4.550 0.021 0.000 0.292 165 Y C 1.976 177.863 175.900 -0.023 0.000 1.119 165 Y CA 0.784 58.775 58.100 -0.182 0.000 1.229 165 Y CB -0.951 37.330 38.460 -0.299 0.000 1.026 165 Y HN 0.127 nan 8.280 nan 0.000 0.554 166 L N 0.124 121.174 121.223 -0.290 0.000 2.141 166 L HA -0.087 4.266 4.340 0.022 0.000 0.209 166 L C 2.679 179.526 176.870 -0.038 0.000 1.094 166 L CA 1.259 56.028 54.840 -0.119 0.000 0.763 166 L CB -0.386 41.506 42.059 -0.279 0.000 0.908 166 L HN 0.193 nan 8.230 nan 0.000 0.437 167 R N -0.893 119.546 120.500 -0.103 0.000 2.066 167 R HA -0.035 4.318 4.340 0.022 0.000 0.224 167 R C 2.251 178.492 176.300 -0.099 0.000 1.122 167 R CA 1.568 57.617 56.100 -0.086 0.000 0.974 167 R CB -0.423 29.814 30.300 -0.106 0.000 0.871 167 R HN 0.265 nan 8.270 nan 0.000 0.435 168 T N 0.069 114.524 114.554 -0.164 0.000 2.867 168 T HA -0.119 4.244 4.350 0.022 0.000 0.268 168 T C 1.040 175.483 174.700 -0.428 0.000 1.057 168 T CA 1.266 63.168 62.100 -0.331 0.000 1.136 168 T CB -0.142 68.426 68.868 -0.500 0.000 0.874 168 T HN 0.308 nan 8.240 nan 0.000 0.466 169 Y N 0.832 121.132 120.300 0.000 0.000 2.485 169 Y HA 0.310 4.872 4.550 0.021 0.000 0.260 169 Y C 1.178 177.087 175.900 0.015 0.000 1.173 169 Y CA -0.820 57.286 58.100 0.011 0.000 1.252 169 Y CB 0.117 38.592 38.460 0.025 0.000 1.123 169 Y HN 0.149 nan 8.280 nan 0.000 0.524 170 Q N 1.039 120.898 119.800 0.097 0.000 2.308 170 Q HA 0.059 4.412 4.340 0.022 0.000 0.313 170 Q C 1.274 177.315 176.000 0.069 0.000 1.075 170 Q CA 1.323 57.171 55.803 0.075 0.000 0.995 170 Q CB 0.242 29.003 28.738 0.037 0.000 1.107 170 Q HN 0.746 nan 8.270 nan 0.000 0.380 171 G N 2.761 111.605 108.800 0.073 0.000 2.184 171 G HA2 -0.273 3.700 3.960 0.022 0.000 0.264 171 G HA3 -0.273 3.700 3.960 0.022 0.000 0.264 171 G C 0.098 175.032 174.900 0.057 0.000 0.975 171 G CA 0.477 45.611 45.100 0.057 0.000 0.642 171 G HN 0.503 nan 8.290 nan 0.000 0.536 172 K N 0.593 121.044 120.400 0.085 0.000 3.022 172 K HA 0.447 4.780 4.320 0.022 0.000 0.178 172 K C -1.044 175.620 176.600 0.106 0.000 1.089 172 K CA -0.328 56.016 56.287 0.094 0.000 0.916 172 K CB 1.399 33.969 32.500 0.116 0.000 1.159 172 K HN 0.341 nan 8.250 nan 0.000 0.592 173 P HA -0.189 nan 4.420 nan 0.000 0.216 173 P C 1.149 178.428 177.300 -0.036 0.000 1.150 173 P CA 1.321 64.419 63.100 -0.004 0.000 0.837 173 P CB 0.268 31.958 31.700 -0.016 0.000 0.786 174 E N -0.619 119.572 120.200 -0.014 0.000 2.204 174 E HA -0.112 4.251 4.350 0.022 0.000 0.195 174 E C 2.208 178.796 176.600 -0.019 0.000 0.990 174 E CA 0.708 57.094 56.400 -0.023 0.000 0.821 174 E CB -1.181 28.513 29.700 -0.010 0.000 0.750 174 E HN 0.185 nan 8.360 nan 0.000 0.477 175 L N -0.181 121.058 121.223 0.026 0.000 2.131 175 L HA 0.089 4.442 4.340 0.022 0.000 0.206 175 L C 2.241 179.084 176.870 -0.045 0.000 1.087 175 L CA 1.084 55.970 54.840 0.077 0.000 0.767 175 L CB -0.822 41.364 42.059 0.212 0.000 0.917 175 L HN 0.238 nan 8.230 nan 0.000 0.441 176 L N -0.237 120.815 121.223 -0.284 0.000 2.012 176 L HA -0.230 4.123 4.340 0.022 0.000 0.210 176 L C 2.407 179.039 176.870 -0.395 0.000 1.073 176 L CA 1.879 56.260 54.840 -0.765 0.000 0.748 176 L CB -0.671 40.966 42.059 -0.703 0.000 0.891 176 L HN 0.199 nan 8.230 nan 0.000 0.431 177 K N -0.934 119.331 120.400 -0.225 0.000 2.097 177 K HA -0.194 4.139 4.320 0.022 0.000 0.206 177 K C 2.292 178.824 176.600 -0.114 0.000 1.049 177 K CA 1.463 57.659 56.287 -0.152 0.000 0.933 177 K CB -0.238 32.200 32.500 -0.103 0.000 0.717 177 K HN 0.312 nan 8.250 nan 0.000 0.442 178 R N 1.004 121.452 120.500 -0.088 0.000 2.092 178 R HA -0.082 4.271 4.340 0.022 0.000 0.231 178 R C 0.056 176.327 176.300 -0.048 0.000 1.119 178 R CA 1.282 57.353 56.100 -0.048 0.000 0.970 178 R CB 0.160 30.452 30.300 -0.014 0.000 0.864 178 R HN 0.109 nan 8.270 nan 0.000 0.440 182 T N 1.866 116.421 114.554 0.002 0.000 2.674 182 T HA 0.100 4.463 4.350 0.022 0.000 0.265 182 T C 1.720 176.449 174.700 0.048 0.000 1.039 182 T CA 1.582 63.697 62.100 0.026 0.000 1.150 182 T CB -0.288 68.601 68.868 0.035 0.000 0.864 182 T HN 0.157 nan 8.240 nan 0.000 0.427 183 L N 0.843 122.096 121.223 0.050 0.000 2.013 183 L HA -0.142 4.211 4.340 0.022 0.000 0.212 183 L C 2.692 179.619 176.870 0.096 0.000 1.073 183 L CA 1.154 56.058 54.840 0.108 0.000 0.753 183 L CB -0.904 41.201 42.059 0.077 0.000 0.890 183 L HN 0.163 nan 8.230 nan 0.000 0.432 184 V N -0.225 119.706 119.914 0.028 0.000 2.332 184 V HA -0.292 3.841 4.120 0.022 0.000 0.248 184 V C 2.516 178.618 176.094 0.012 0.000 1.055 184 V CA 2.085 64.385 62.300 0.001 0.000 1.038 184 V CB -0.485 31.326 31.823 -0.020 0.000 0.651 184 V HN 0.425 nan 8.190 nan 0.000 0.450 185 E N 0.359 120.573 120.200 0.023 0.000 2.106 185 E HA -0.187 4.176 4.350 0.022 0.000 0.192 185 E C 2.127 178.751 176.600 0.041 0.000 0.984 185 E CA 1.384 57.800 56.400 0.027 0.000 0.806 185 E CB -0.198 29.517 29.700 0.026 0.000 0.750 185 E HN 0.678 nan 8.360 nan 0.000 0.458 186 E N -0.651 119.587 120.200 0.064 0.000 2.106 186 E HA -0.129 4.234 4.350 0.022 0.000 0.192 186 E C 2.087 178.739 176.600 0.088 0.000 0.984 186 E CA 1.222 57.676 56.400 0.089 0.000 0.806 186 E CB 0.060 29.840 29.700 0.133 0.000 0.750 186 E HN 0.113 nan 8.360 nan 0.000 0.458 187 V N 1.687 121.632 119.914 0.051 0.000 2.295 187 V HA -0.279 3.854 4.120 0.022 0.000 0.246 187 V C 2.108 178.218 176.094 0.025 0.000 1.049 187 V CA 1.746 64.044 62.300 -0.004 0.000 1.024 187 V CB -0.407 31.290 31.823 -0.211 0.000 0.648 187 V HN 0.204 nan 8.190 nan 0.000 0.447 188 K N -0.259 120.151 120.400 0.017 0.000 2.044 188 K HA -0.141 4.192 4.320 0.022 0.000 0.210 188 K C 1.084 177.685 176.600 0.002 0.000 1.049 188 K CA 1.104 57.402 56.287 0.018 0.000 0.927 188 K CB -0.412 32.100 32.500 0.020 0.000 0.713 188 K HN 0.322 nan 8.250 nan 0.000 0.443 192 R N 0.806 121.200 120.500 -0.178 0.000 2.090 192 R HA 0.069 4.422 4.340 0.022 0.000 0.228 192 R C 1.992 178.170 176.300 -0.203 0.000 1.110 192 R CA 1.454 57.428 56.100 -0.210 0.000 0.973 192 R CB -0.047 30.180 30.300 -0.121 0.000 0.869 192 R HN 0.342 nan 8.270 nan 0.000 0.440 193 I N 1.086 121.569 120.570 -0.145 0.000 2.179 193 I HA -0.313 3.870 4.170 0.022 0.000 0.242 193 I C 2.348 178.368 176.117 -0.161 0.000 1.088 193 I CA 1.383 62.615 61.300 -0.115 0.000 1.357 193 I CB -0.318 37.651 38.000 -0.053 0.000 1.051 193 I HN 0.124 nan 8.210 nan 0.000 0.409 194 L N 0.500 121.588 121.223 -0.224 0.000 2.012 194 L HA -0.266 4.087 4.340 0.022 0.000 0.210 194 L C 2.669 179.409 176.870 -0.218 0.000 1.073 194 L CA 1.606 56.309 54.840 -0.229 0.000 0.748 194 L CB -0.725 41.183 42.059 -0.251 0.000 0.891 194 L HN 0.247 nan 8.230 nan 0.000 0.431 195 K N 0.800 120.885 120.400 -0.525 0.000 2.044 195 K HA -0.280 4.053 4.320 0.022 0.000 0.210 195 K C 2.258 178.641 176.600 -0.362 0.000 1.049 195 K CA 1.983 57.757 56.287 -0.855 0.000 0.927 195 K CB -0.040 31.607 32.500 -1.423 0.000 0.713 195 K HN 0.106 nan 8.250 nan 0.000 0.443 196 K N -0.055 120.187 120.400 -0.264 0.000 2.057 196 K HA -0.057 4.276 4.320 0.022 0.000 0.206 196 K C 0.981 177.530 176.600 -0.084 0.000 1.050 196 K CA 1.206 57.405 56.287 -0.146 0.000 0.935 196 K CB -0.314 32.118 32.500 -0.112 0.000 0.715 196 K HN 0.256 nan 8.250 nan 0.000 0.439 200 K N 0.000 120.397 120.400 -0.006 0.000 2.780 200 K HA 0.000 4.333 4.320 0.022 0.000 0.191 200 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 200 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543