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 1xl9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDFGTIATA MVTPFDINGN IDFAKTTKLV NYLIDNGTTA IVVGGTTGES DATA SEQUENCE PTLTSEEKVA LYRHVVSVVD KRVPVIAGTG SNNTHASIDL TKKATEVGVD DATA SEQUENCE AVMLVAPYYN KPSQEGMYQH FKAIAESTPL PVMLYNVPGR SIVQISVDTV DATA SEQUENCE VRLSEIENIV AIKDAGGDVL TMTEIIEKTA DDFAVYSGDD GLTLPAMAVG DATA SEQUENCE AKGIVSVASH VIGNEMQEMI AAFQAGEFKK AQKLHQLLVR VTDSLFMAPS DATA SEQUENCE PTPVKTALQM VGLDVGSVRL PLLPLTEEER VTLQSVMQSI PR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 I N 1.958 122.411 120.570 -0.195 0.000 2.619 2 I HA 0.583 4.755 4.170 0.003 0.000 0.292 2 I C -2.045 173.780 176.117 -0.487 0.000 1.100 2 I CA -0.385 60.729 61.300 -0.311 0.000 1.043 2 I CB 2.154 39.944 38.000 -0.350 0.000 1.239 2 I HN 0.313 nan 8.210 nan 0.000 0.420 3 D N 5.754 125.887 120.400 -0.444 0.000 2.542 3 D HA 0.304 4.945 4.640 0.003 0.000 0.252 3 D C -0.353 175.790 176.300 -0.263 0.000 1.222 3 D CA -0.298 53.500 54.000 -0.337 0.000 0.895 3 D CB 0.920 41.635 40.800 -0.141 0.000 1.207 3 D HN 0.298 nan 8.370 nan 0.000 0.558 4 F N 2.275 122.244 119.950 0.032 0.000 2.789 4 F HA 0.376 4.905 4.527 0.002 0.000 0.300 4 F C 1.923 177.758 175.800 0.058 0.000 1.132 4 F CA 0.427 58.425 58.000 -0.004 0.000 1.404 4 F CB -0.392 38.534 39.000 -0.123 0.000 1.114 4 F HN 0.597 nan 8.300 nan 0.000 0.584 5 G N 0.695 109.637 108.800 0.236 0.000 2.645 5 G HA2 -0.334 3.627 3.960 0.003 0.000 0.239 5 G HA3 -0.334 3.627 3.960 0.003 0.000 0.239 5 G C 1.018 176.068 174.900 0.250 0.000 1.331 5 G CA 0.315 45.522 45.100 0.179 0.000 0.890 5 G HN 0.341 nan 8.290 nan 0.000 0.572 6 T N -1.701 112.943 114.554 0.149 0.000 2.896 6 T HA 0.316 4.667 4.350 0.003 0.000 0.263 6 T C 1.422 176.227 174.700 0.175 0.000 1.050 6 T CA 1.588 63.764 62.100 0.127 0.000 1.140 6 T CB 0.095 69.000 68.868 0.060 0.000 0.877 6 T HN 0.892 nan 8.240 nan 0.000 0.457 7 I N 1.972 122.620 120.570 0.131 0.000 2.595 7 I HA 0.521 4.693 4.170 0.003 0.000 0.275 7 I C -0.088 176.044 176.117 0.024 0.000 1.092 7 I CA -1.150 60.199 61.300 0.081 0.000 1.145 7 I CB 1.056 39.075 38.000 0.032 0.000 1.276 7 I HN 0.194 nan 8.210 nan 0.000 0.497 8 A N 4.072 126.880 122.820 -0.019 0.000 2.454 8 A HA 0.507 4.829 4.320 0.003 0.000 0.260 8 A C 0.332 177.835 177.584 -0.135 0.000 1.106 8 A CA 0.204 52.152 52.037 -0.149 0.000 0.780 8 A CB 0.079 18.867 19.000 -0.353 0.000 1.044 8 A HN 0.575 nan 8.150 nan 0.000 0.498 9 T N 2.617 117.085 114.554 -0.143 0.000 2.767 9 T HA 0.480 4.831 4.350 0.003 0.000 0.288 9 T C 0.482 175.099 174.700 -0.137 0.000 0.963 9 T CA 0.283 62.290 62.100 -0.155 0.000 1.019 9 T CB 1.212 69.935 68.868 -0.241 0.000 0.923 9 T HN 0.924 nan 8.240 nan 0.000 0.468 10 A N 5.291 128.069 122.820 -0.070 0.000 2.666 10 A HA 0.352 4.674 4.320 0.003 0.000 0.301 10 A C 0.426 178.087 177.584 0.128 0.000 1.470 10 A CA -0.281 51.748 52.037 -0.013 0.000 1.159 10 A CB -0.564 18.436 19.000 -0.000 0.000 1.116 10 A HN 0.904 nan 8.150 nan 0.000 0.548 11 M N 4.397 124.036 119.600 0.065 0.000 2.185 11 M HA 0.345 4.827 4.480 0.003 0.000 0.357 11 M C 0.348 176.718 176.300 0.117 0.000 1.260 11 M CA -0.416 54.977 55.300 0.155 0.000 1.124 11 M CB 0.795 33.420 32.600 0.041 0.000 1.600 11 M HN 0.626 nan 8.290 nan 0.000 0.467 12 V N 2.676 122.665 119.914 0.126 0.000 3.237 12 V HA 0.303 4.424 4.120 0.003 0.000 0.305 12 V C -0.042 175.968 176.094 -0.140 0.000 1.096 12 V CA -0.248 61.991 62.300 -0.100 0.000 1.130 12 V CB 0.755 32.431 31.823 -0.245 0.000 1.048 12 V HN 0.866 nan 8.190 nan 0.000 0.484 13 T N 4.922 119.295 114.554 -0.301 0.000 2.821 13 T HA 0.452 4.804 4.350 0.003 0.000 0.307 13 T C -2.618 171.629 174.700 -0.756 0.000 1.034 13 T CA -0.885 60.958 62.100 -0.430 0.000 0.953 13 T CB 1.101 69.726 68.868 -0.405 0.000 0.968 13 T HN 0.726 nan 8.240 nan 0.000 0.462 14 P HA 0.220 nan 4.420 nan 0.000 0.267 14 P C -0.826 176.224 177.300 -0.417 0.000 1.205 14 P CA 0.047 62.895 63.100 -0.420 0.000 0.765 14 P CB 0.169 31.740 31.700 -0.214 0.000 0.828 15 F N 1.622 121.506 119.950 -0.110 0.000 2.492 15 F HA 0.299 4.827 4.527 0.003 0.000 0.327 15 F C 1.180 176.928 175.800 -0.087 0.000 1.079 15 F CA -0.998 56.936 58.000 -0.109 0.000 0.967 15 F CB 1.407 40.352 39.000 -0.091 0.000 1.169 15 F HN 0.289 nan 8.300 nan 0.000 0.472 16 D N 0.991 121.471 120.400 0.132 0.000 2.447 16 D HA 0.049 4.690 4.640 0.003 0.000 0.265 16 D C 1.113 177.438 176.300 0.042 0.000 1.250 16 D CA -0.409 53.624 54.000 0.055 0.000 1.046 16 D CB 0.440 41.260 40.800 0.032 0.000 1.095 16 D HN 0.412 nan 8.370 nan 0.000 0.555 17 I N -0.130 120.450 120.570 0.018 0.000 2.399 17 I HA -0.253 3.919 4.170 0.003 0.000 0.254 17 I C 0.910 177.022 176.117 -0.009 0.000 1.146 17 I CA 1.588 62.891 61.300 0.005 0.000 1.412 17 I CB -0.855 37.145 38.000 -0.000 0.000 1.076 17 I HN 0.405 nan 8.210 nan 0.000 0.432 18 N N -0.075 118.615 118.700 -0.017 0.000 2.280 18 N HA 0.263 5.005 4.740 0.003 0.000 0.192 18 N C 1.123 176.580 175.510 -0.089 0.000 1.109 18 N CA 0.629 53.653 53.050 -0.043 0.000 0.855 18 N CB 0.462 38.926 38.487 -0.037 0.000 0.974 18 N HN 0.420 nan 8.380 nan 0.000 0.482 19 G N 0.471 109.213 108.800 -0.096 0.000 2.157 19 G HA2 -0.286 3.676 3.960 0.003 0.000 0.248 19 G HA3 -0.286 3.676 3.960 0.003 0.000 0.248 19 G C -0.299 174.353 174.900 -0.413 0.000 0.979 19 G CA -0.330 44.607 45.100 -0.270 0.000 0.650 19 G HN 0.365 nan 8.290 nan 0.000 0.529 20 N N -0.285 118.322 118.700 -0.155 0.000 2.515 20 N HA 0.563 5.305 4.740 0.003 0.000 0.279 20 N C 0.760 176.301 175.510 0.052 0.000 1.164 20 N CA -0.676 52.318 53.050 -0.093 0.000 0.982 20 N CB 0.909 39.380 38.487 -0.027 0.000 1.170 20 N HN 0.265 nan 8.380 nan 0.000 0.474 21 I N 0.801 121.393 120.570 0.036 0.000 2.845 21 I HA -0.136 4.035 4.170 0.003 0.000 0.296 21 I C 0.351 176.274 176.117 -0.323 0.000 1.216 21 I CA 0.937 62.159 61.300 -0.129 0.000 1.438 21 I CB 0.177 37.854 38.000 -0.539 0.000 1.342 21 I HN 0.470 nan 8.210 nan 0.000 0.577 22 D N 6.615 126.833 120.400 -0.303 0.000 2.460 22 D HA 0.176 4.817 4.640 0.003 0.000 0.232 22 D C 0.497 176.642 176.300 -0.258 0.000 1.079 22 D CA -0.345 53.544 54.000 -0.185 0.000 0.864 22 D CB 0.694 41.452 40.800 -0.070 0.000 1.048 22 D HN 0.303 nan 8.370 nan 0.000 0.523 23 F N 2.062 121.936 119.950 -0.127 0.000 2.325 23 F HA -0.002 4.527 4.527 0.003 0.000 0.299 23 F C 2.477 178.228 175.800 -0.082 0.000 1.090 23 F CA 0.665 58.493 58.000 -0.287 0.000 1.392 23 F CB -0.055 38.640 39.000 -0.509 0.000 1.053 23 F HN 0.481 nan 8.300 nan 0.000 0.521 24 A N 0.236 123.137 122.820 0.135 0.000 1.898 24 A HA -0.155 4.166 4.320 0.003 0.000 0.216 24 A C 2.133 179.769 177.584 0.086 0.000 1.181 24 A CA 1.363 53.470 52.037 0.118 0.000 0.620 24 A CB -0.486 18.562 19.000 0.080 0.000 0.819 24 A HN 0.287 nan 8.150 nan 0.000 0.442 25 K N -0.723 119.700 120.400 0.038 0.000 2.288 25 K HA -0.028 4.293 4.320 0.003 0.000 0.201 25 K C 1.876 178.485 176.600 0.016 0.000 1.048 25 K CA 1.397 57.688 56.287 0.007 0.000 0.956 25 K CB -0.151 32.328 32.500 -0.036 0.000 0.746 25 K HN 0.464 nan 8.250 nan 0.000 0.461 26 T N 0.363 114.943 114.554 0.043 0.000 2.770 26 T HA -0.106 4.245 4.350 0.003 0.000 0.263 26 T C 1.889 176.686 174.700 0.161 0.000 1.039 26 T CA 1.546 63.701 62.100 0.090 0.000 1.142 26 T CB -0.263 68.681 68.868 0.127 0.000 0.868 26 T HN 0.201 nan 8.240 nan 0.000 0.435 27 T N 2.230 116.936 114.554 0.253 0.000 2.652 27 T HA -0.096 4.256 4.350 0.003 0.000 0.267 27 T C 2.047 176.808 174.700 0.102 0.000 1.039 27 T CA 1.095 63.301 62.100 0.178 0.000 1.153 27 T CB -0.211 68.793 68.868 0.226 0.000 0.863 27 T HN 0.377 nan 8.240 nan 0.000 0.428 28 K N 0.659 121.112 120.400 0.090 0.000 2.059 28 K HA -0.087 4.235 4.320 0.003 0.000 0.212 28 K C 2.300 178.950 176.600 0.084 0.000 1.050 28 K CA 1.141 57.469 56.287 0.069 0.000 0.927 28 K CB -0.531 31.991 32.500 0.036 0.000 0.714 28 K HN 0.272 nan 8.250 nan 0.000 0.447 29 L N 1.094 122.355 121.223 0.064 0.000 2.017 29 L HA -0.181 4.160 4.340 0.003 0.000 0.208 29 L C 2.342 179.284 176.870 0.120 0.000 1.073 29 L CA 1.271 56.161 54.840 0.083 0.000 0.745 29 L CB -0.319 41.766 42.059 0.043 0.000 0.894 29 L HN 0.018 nan 8.230 nan 0.000 0.432 30 V N 0.507 120.468 119.914 0.079 0.000 2.324 30 V HA -0.321 3.801 4.120 0.003 0.000 0.250 30 V C 2.227 178.352 176.094 0.051 0.000 1.060 30 V CA 1.988 64.318 62.300 0.050 0.000 1.042 30 V CB -0.753 31.084 31.823 0.024 0.000 0.650 30 V HN 0.530 nan 8.190 nan 0.000 0.450 31 N N -1.056 117.686 118.700 0.070 0.000 2.250 31 N HA -0.124 4.617 4.740 0.003 0.000 0.181 31 N C 1.721 177.276 175.510 0.075 0.000 1.017 31 N CA 1.432 54.516 53.050 0.056 0.000 0.866 31 N CB -0.414 38.107 38.487 0.058 0.000 0.985 31 N HN 0.664 nan 8.380 nan 0.000 0.429 32 Y N 2.058 122.355 120.300 -0.005 0.000 2.097 32 Y HA -0.125 4.426 4.550 0.002 0.000 0.282 32 Y C 2.178 178.066 175.900 -0.019 0.000 1.152 32 Y CA 1.454 59.550 58.100 -0.006 0.000 1.136 32 Y CB -0.505 37.956 38.460 0.001 0.000 0.975 32 Y HN -0.062 nan 8.280 nan 0.000 0.498 33 L N -0.032 121.237 121.223 0.076 0.000 1.990 33 L HA -0.292 4.049 4.340 0.003 0.000 0.213 33 L C 2.458 179.245 176.870 -0.140 0.000 1.072 33 L CA 1.985 56.784 54.840 -0.069 0.000 0.755 33 L CB -0.703 41.345 42.059 -0.018 0.000 0.889 33 L HN 0.325 nan 8.230 nan 0.000 0.432 34 I N -0.422 120.100 120.570 -0.080 0.000 2.493 34 I HA -0.242 3.930 4.170 0.003 0.000 0.254 34 I C 1.573 177.633 176.117 -0.094 0.000 1.160 34 I CA 0.951 62.208 61.300 -0.071 0.000 1.445 34 I CB -0.294 37.684 38.000 -0.037 0.000 1.086 34 I HN 0.239 nan 8.210 nan 0.000 0.433 35 D N 0.306 120.628 120.400 -0.130 0.000 2.348 35 D HA -0.004 4.638 4.640 0.003 0.000 0.211 35 D C 0.835 177.019 176.300 -0.194 0.000 0.998 35 D CA 0.694 54.614 54.000 -0.135 0.000 0.873 35 D CB -0.083 40.654 40.800 -0.105 0.000 0.925 35 D HN 0.261 nan 8.370 nan 0.000 0.524 36 N N -0.233 118.294 118.700 -0.289 0.000 2.541 36 N HA 0.229 4.971 4.740 0.003 0.000 0.297 36 N C 0.617 176.014 175.510 -0.189 0.000 1.503 36 N CA 0.085 52.950 53.050 -0.309 0.000 0.919 36 N CB 1.581 39.693 38.487 -0.625 0.000 1.305 36 N HN 0.100 nan 8.380 nan 0.000 0.501 37 G N 0.275 109.001 108.800 -0.124 0.000 2.176 37 G HA2 -0.239 3.722 3.960 0.003 0.000 0.232 37 G HA3 -0.239 3.722 3.960 0.003 0.000 0.232 37 G C 0.255 175.121 174.900 -0.057 0.000 0.986 37 G CA -0.115 44.942 45.100 -0.072 0.000 0.643 37 G HN 0.303 nan 8.290 nan 0.000 0.522 38 T N 1.669 116.177 114.554 -0.077 0.000 2.761 38 T HA 0.459 4.811 4.350 0.003 0.000 0.296 38 T C 1.635 176.312 174.700 -0.037 0.000 0.934 38 T CA 0.854 62.916 62.100 -0.064 0.000 1.091 38 T CB 1.174 69.988 68.868 -0.090 0.000 0.896 38 T HN 0.667 nan 8.240 nan 0.000 0.515 39 T N 0.195 114.743 114.554 -0.010 0.000 3.086 39 T HA 0.607 4.958 4.350 0.003 0.000 0.250 39 T C 0.436 175.154 174.700 0.031 0.000 1.074 39 T CA -0.067 62.043 62.100 0.018 0.000 0.988 39 T CB 0.286 69.183 68.868 0.049 0.000 0.988 39 T HN 0.672 nan 8.240 nan 0.000 0.530 40 A N 0.467 123.282 122.820 -0.009 0.000 2.608 40 A HA 0.726 5.048 4.320 0.003 0.000 0.292 40 A C -1.788 175.734 177.584 -0.104 0.000 1.066 40 A CA -1.008 51.009 52.037 -0.033 0.000 0.676 40 A CB 0.973 19.965 19.000 -0.013 0.000 1.277 40 A HN 0.361 nan 8.150 nan 0.000 0.413 41 I N 1.179 121.679 120.570 -0.116 0.000 2.418 41 I HA 0.420 4.592 4.170 0.003 0.000 0.287 41 I C -0.775 175.243 176.117 -0.165 0.000 1.008 41 I CA -0.944 60.282 61.300 -0.123 0.000 1.104 41 I CB 2.058 40.015 38.000 -0.073 0.000 1.264 41 I HN 0.344 nan 8.210 nan 0.000 0.438 42 V N 7.257 127.065 119.914 -0.177 0.000 2.364 42 V HA 0.308 4.430 4.120 0.003 0.000 0.272 42 V C 0.045 176.089 176.094 -0.083 0.000 1.036 42 V CA -0.608 61.586 62.300 -0.176 0.000 0.880 42 V CB 1.294 32.981 31.823 -0.228 0.000 0.991 42 V HN 0.390 nan 8.190 nan 0.000 0.460 43 V N 3.599 123.481 119.914 -0.053 0.000 2.398 43 V HA 0.741 4.862 4.120 0.003 0.000 0.286 43 V C 1.066 177.233 176.094 0.121 0.000 1.026 43 V CA 0.181 62.510 62.300 0.047 0.000 0.868 43 V CB 0.861 32.752 31.823 0.113 0.000 0.982 43 V HN 1.149 nan 8.190 nan 0.000 0.443 44 G N 3.441 112.320 108.800 0.132 0.000 2.221 44 G HA2 -0.138 3.824 3.960 0.003 0.000 0.265 44 G HA3 -0.138 3.824 3.960 0.003 0.000 0.265 44 G C 0.495 175.477 174.900 0.137 0.000 1.041 44 G CA 0.208 45.410 45.100 0.170 0.000 0.807 44 G HN 1.325 nan 8.290 nan 0.000 0.502 45 G N -1.320 107.527 108.800 0.077 0.000 2.510 45 G HA2 0.541 4.503 3.960 0.003 0.000 0.280 45 G HA3 0.541 4.503 3.960 0.003 0.000 0.280 45 G C 1.275 176.223 174.900 0.080 0.000 1.386 45 G CA 0.906 46.051 45.100 0.075 0.000 1.047 45 G HN 0.543 nan 8.290 nan 0.000 0.527 46 T N 0.265 114.884 114.554 0.109 0.000 2.620 46 T HA -0.217 4.135 4.350 0.003 0.000 0.267 46 T C 2.474 177.204 174.700 0.050 0.000 1.044 46 T CA 2.329 64.486 62.100 0.095 0.000 1.161 46 T CB -0.682 68.291 68.868 0.176 0.000 0.862 46 T HN 0.452 nan 8.240 nan 0.000 0.438 47 T N 0.854 115.435 114.554 0.044 0.000 2.951 47 T HA 0.085 4.437 4.350 0.003 0.000 0.268 47 T C 2.042 176.722 174.700 -0.033 0.000 1.073 47 T CA 0.994 63.095 62.100 0.001 0.000 1.134 47 T CB -0.455 68.428 68.868 0.026 0.000 0.884 47 T HN 0.542 nan 8.240 nan 0.000 0.479 48 G N 0.548 109.344 108.800 -0.007 0.000 3.124 48 G HA2 0.159 4.121 3.960 0.003 0.000 0.212 48 G HA3 0.159 4.121 3.960 0.003 0.000 0.212 48 G C 0.146 175.043 174.900 -0.003 0.000 1.181 48 G CA -0.223 44.860 45.100 -0.028 0.000 0.803 48 G HN 0.553 nan 8.290 nan 0.000 0.529 49 E N -0.427 119.784 120.200 0.018 0.000 2.442 49 E HA -0.262 4.090 4.350 0.003 0.000 0.256 49 E C 1.825 178.471 176.600 0.076 0.000 1.095 49 E CA 0.304 56.740 56.400 0.060 0.000 0.747 49 E CB -1.445 28.338 29.700 0.138 0.000 1.310 49 E HN 0.600 nan 8.360 nan 0.000 0.396 50 S N -1.120 114.617 115.700 0.061 0.000 2.400 50 S HA -0.113 4.359 4.470 0.003 0.000 0.232 50 S C -0.656 173.970 174.600 0.044 0.000 1.025 50 S CA 1.188 59.430 58.200 0.071 0.000 0.993 50 S CB -0.552 62.706 63.200 0.098 0.000 0.808 50 S HN 0.179 nan 8.310 nan 0.000 0.478 51 P HA -0.033 nan 4.420 nan 0.000 0.218 51 P C 1.395 178.690 177.300 -0.009 0.000 1.148 51 P CA 1.804 64.889 63.100 -0.025 0.000 0.822 51 P CB -0.407 31.246 31.700 -0.078 0.000 0.784 52 T N -5.090 109.466 114.554 0.004 0.000 3.105 52 T HA 0.221 4.573 4.350 0.003 0.000 0.253 52 T C 0.418 175.110 174.700 -0.013 0.000 1.047 52 T CA -0.214 61.877 62.100 -0.015 0.000 0.944 52 T CB -0.335 68.518 68.868 -0.026 0.000 1.016 52 T HN -0.223 nan 8.240 nan 0.000 0.544 53 L N 3.889 125.126 121.223 0.022 0.000 2.326 53 L HA 0.448 4.789 4.340 0.003 0.000 0.278 53 L C 1.060 177.930 176.870 -0.000 0.000 1.092 53 L CA -0.307 54.544 54.840 0.017 0.000 0.810 53 L CB 1.084 43.168 42.059 0.041 0.000 1.153 53 L HN 0.415 nan 8.230 nan 0.000 0.439 54 T N -0.983 113.562 114.554 -0.015 0.000 2.813 54 T HA 0.107 4.458 4.350 0.003 0.000 0.297 54 T C 1.351 176.040 174.700 -0.017 0.000 1.036 54 T CA 0.134 62.227 62.100 -0.012 0.000 1.044 54 T CB 0.710 69.567 68.868 -0.017 0.000 0.993 54 T HN 0.545 nan 8.240 nan 0.000 0.535 55 S N 0.374 116.069 115.700 -0.007 0.000 2.368 55 S HA -0.147 4.324 4.470 0.003 0.000 0.225 55 S C 1.786 176.358 174.600 -0.045 0.000 1.030 55 S CA 1.671 59.863 58.200 -0.013 0.000 0.999 55 S CB -0.718 62.490 63.200 0.014 0.000 0.844 55 S HN 0.809 nan 8.310 nan 0.000 0.459 56 E N 1.157 121.341 120.200 -0.028 0.000 2.106 56 E HA -0.055 4.297 4.350 0.003 0.000 0.192 56 E C 2.152 178.728 176.600 -0.039 0.000 0.984 56 E CA 1.297 57.681 56.400 -0.027 0.000 0.806 56 E CB -0.217 29.479 29.700 -0.007 0.000 0.750 56 E HN 0.650 nan 8.360 nan 0.000 0.458 57 E N 0.633 120.812 120.200 -0.034 0.000 2.077 57 E HA -0.193 4.159 4.350 0.003 0.000 0.193 57 E C 1.922 178.462 176.600 -0.100 0.000 0.989 57 E CA 0.982 57.367 56.400 -0.024 0.000 0.800 57 E CB -0.061 29.633 29.700 -0.011 0.000 0.746 57 E HN 0.155 nan 8.360 nan 0.000 0.452 58 K N 0.410 120.698 120.400 -0.188 0.000 1.991 58 K HA -0.150 4.171 4.320 0.003 0.000 0.212 58 K C 2.195 178.263 176.600 -0.888 0.000 1.049 58 K CA 1.451 57.468 56.287 -0.449 0.000 0.932 58 K CB -0.164 32.111 32.500 -0.375 0.000 0.717 58 K HN -0.042 nan 8.250 nan 0.000 0.441 59 V N 1.220 120.766 119.914 -0.613 0.000 2.343 59 V HA -0.263 3.859 4.120 0.003 0.000 0.247 59 V C 2.300 178.313 176.094 -0.136 0.000 1.051 59 V CA 1.953 63.999 62.300 -0.423 0.000 1.036 59 V CB -0.827 30.930 31.823 -0.111 0.000 0.654 59 V HN 0.398 nan 8.190 nan 0.000 0.451 60 A N 0.092 122.881 122.820 -0.052 0.000 1.892 60 A HA -0.271 4.050 4.320 0.003 0.000 0.218 60 A C 2.214 179.913 177.584 0.191 0.000 1.188 60 A CA 2.474 54.569 52.037 0.097 0.000 0.631 60 A CB -0.643 18.453 19.000 0.161 0.000 0.822 60 A HN 0.486 nan 8.150 nan 0.000 0.447 61 L N -1.628 119.649 121.223 0.090 0.000 2.093 61 L HA -0.097 4.245 4.340 0.003 0.000 0.208 61 L C 2.328 179.346 176.870 0.247 0.000 1.085 61 L CA 1.674 56.610 54.840 0.159 0.000 0.755 61 L CB -0.630 41.456 42.059 0.045 0.000 0.904 61 L HN 0.457 nan 8.230 nan 0.000 0.435 62 Y N 0.224 120.593 120.300 0.114 0.000 2.097 62 Y HA -0.236 4.316 4.550 0.002 0.000 0.282 62 Y C 2.820 178.774 175.900 0.089 0.000 1.152 62 Y CA 1.348 59.496 58.100 0.081 0.000 1.136 62 Y CB -1.236 37.260 38.460 0.060 0.000 0.975 62 Y HN 0.172 nan 8.280 nan 0.000 0.498 63 R N -0.783 119.875 120.500 0.263 0.000 2.097 63 R HA -0.247 4.094 4.340 0.003 0.000 0.236 63 R C 2.289 178.696 176.300 0.177 0.000 1.135 63 R CA 1.855 58.065 56.100 0.183 0.000 0.934 63 R CB -0.918 29.472 30.300 0.150 0.000 0.846 63 R HN 0.530 nan 8.270 nan 0.000 0.431 64 H N 0.264 119.427 119.070 0.156 0.000 2.319 64 H HA -0.125 4.432 4.556 0.002 0.000 0.297 64 H C 2.025 177.434 175.328 0.134 0.000 1.097 64 H CA 2.087 58.234 56.048 0.166 0.000 1.285 64 H CB 0.133 30.093 29.762 0.330 0.000 1.368 64 H HN 0.011 nan 8.280 nan 0.000 0.495 65 V N 0.528 120.498 119.914 0.094 0.000 2.295 65 V HA -0.229 3.893 4.120 0.003 0.000 0.246 65 V C 2.938 179.020 176.094 -0.021 0.000 1.049 65 V CA 1.351 63.659 62.300 0.013 0.000 1.024 65 V CB -0.613 31.266 31.823 0.092 0.000 0.648 65 V HN 0.252 nan 8.190 nan 0.000 0.447 66 V N 1.059 120.988 119.914 0.025 0.000 2.278 66 V HA -0.301 3.820 4.120 0.003 0.000 0.251 66 V C 2.737 178.820 176.094 -0.018 0.000 1.062 66 V CA 2.689 64.996 62.300 0.011 0.000 1.038 66 V CB -0.827 31.021 31.823 0.042 0.000 0.646 66 V HN 0.791 nan 8.190 nan 0.000 0.447 67 S N -1.150 114.526 115.700 -0.039 0.000 2.414 67 S HA -0.084 4.388 4.470 0.003 0.000 0.227 67 S C 1.903 176.452 174.600 -0.084 0.000 1.022 67 S CA 1.327 59.498 58.200 -0.049 0.000 0.958 67 S CB -0.034 63.145 63.200 -0.034 0.000 0.797 67 S HN 0.289 nan 8.310 nan 0.000 0.493 68 V N 1.718 121.538 119.914 -0.156 0.000 2.358 68 V HA -0.094 4.027 4.120 0.003 0.000 0.246 68 V C 2.686 178.741 176.094 -0.066 0.000 1.047 68 V CA 1.626 63.844 62.300 -0.137 0.000 1.035 68 V CB -0.660 31.037 31.823 -0.210 0.000 0.658 68 V HN 0.464 nan 8.190 nan 0.000 0.452 69 V N -0.473 119.409 119.914 -0.053 0.000 2.427 69 V HA -0.175 3.946 4.120 0.003 0.000 0.248 69 V C 1.378 177.460 176.094 -0.021 0.000 1.051 69 V CA 1.614 63.896 62.300 -0.029 0.000 1.048 69 V CB -0.680 31.130 31.823 -0.022 0.000 0.666 69 V HN 0.815 nan 8.190 nan 0.000 0.456 70 D N 0.157 120.544 120.400 -0.021 0.000 2.697 70 D HA -0.223 4.418 4.640 0.003 0.000 0.238 70 D C 0.744 177.039 176.300 -0.009 0.000 1.152 70 D CA 0.784 54.776 54.000 -0.014 0.000 0.666 70 D CB -0.848 39.944 40.800 -0.014 0.000 1.037 70 D HN 0.485 nan 8.370 nan 0.000 0.423 71 K N -1.562 118.835 120.400 -0.006 0.000 3.472 71 K HA -0.262 4.060 4.320 0.003 0.000 0.315 71 K C 1.432 178.030 176.600 -0.003 0.000 1.320 71 K CA 1.345 57.631 56.287 -0.002 0.000 0.962 71 K CB -1.588 30.910 32.500 -0.003 0.000 1.251 71 K HN 0.580 nan 8.250 nan 0.000 0.443 72 R N 0.176 120.673 120.500 -0.005 0.000 2.235 72 R HA 0.082 4.423 4.340 0.003 0.000 0.213 72 R C 0.637 176.936 176.300 -0.002 0.000 1.059 72 R CA 0.782 56.879 56.100 -0.006 0.000 0.997 72 R CB 0.400 30.694 30.300 -0.010 0.000 0.884 72 R HN 0.012 nan 8.270 nan 0.000 0.462 73 V N 0.695 120.611 119.914 0.003 0.000 3.036 73 V HA 0.179 4.301 4.120 0.003 0.000 0.288 73 V C -2.582 173.527 176.094 0.025 0.000 1.407 73 V CA -1.943 60.364 62.300 0.013 0.000 0.983 73 V CB 2.590 34.412 31.823 -0.002 0.000 1.128 73 V HN -0.073 nan 8.190 nan 0.000 0.439 74 P HA 0.207 nan 4.420 nan 0.000 0.266 74 P C -1.028 176.288 177.300 0.027 0.000 1.195 74 P CA 0.090 63.247 63.100 0.095 0.000 0.768 74 P CB 0.521 32.389 31.700 0.280 0.000 0.838 75 V N 5.010 124.924 119.914 -0.000 0.000 2.357 75 V HA 0.351 4.472 4.120 0.003 0.000 0.284 75 V C 0.239 176.268 176.094 -0.110 0.000 1.018 75 V CA -0.330 61.934 62.300 -0.059 0.000 0.841 75 V CB 0.944 32.743 31.823 -0.040 0.000 0.991 75 V HN 0.350 nan 8.190 nan 0.000 0.437 76 I N 4.487 124.942 120.570 -0.193 0.000 2.355 76 I HA 0.679 4.850 4.170 0.003 0.000 0.288 76 I C 0.448 176.413 176.117 -0.253 0.000 0.999 76 I CA -0.415 60.729 61.300 -0.261 0.000 1.163 76 I CB 1.710 39.454 38.000 -0.427 0.000 1.316 76 I HN 0.623 nan 8.210 nan 0.000 0.454 77 A N 4.313 126.945 122.820 -0.314 0.000 2.301 77 A HA 0.674 4.996 4.320 0.003 0.000 0.298 77 A C 0.609 178.029 177.584 -0.274 0.000 1.185 77 A CA -0.481 51.274 52.037 -0.471 0.000 0.830 77 A CB 0.647 19.031 19.000 -1.027 0.000 1.112 77 A HN 0.876 nan 8.150 nan 0.000 0.508 78 G N 1.478 110.208 108.800 -0.116 0.000 3.161 78 G HA2 0.371 4.332 3.960 0.003 0.000 0.293 78 G HA3 0.371 4.332 3.960 0.003 0.000 0.293 78 G C 0.765 175.738 174.900 0.123 0.000 0.893 78 G CA 0.489 45.604 45.100 0.025 0.000 1.756 78 G HN 0.944 nan 8.290 nan 0.000 0.549 79 T N -0.767 113.838 114.554 0.085 0.000 3.065 79 T HA 0.186 4.538 4.350 0.003 0.000 0.252 79 T C 1.355 176.150 174.700 0.159 0.000 1.099 79 T CA 0.251 62.440 62.100 0.147 0.000 1.063 79 T CB 0.600 69.516 68.868 0.079 0.000 0.948 79 T HN 0.372 nan 8.240 nan 0.000 0.506 80 G N 1.783 110.688 108.800 0.175 0.000 2.380 80 G HA2 0.470 4.431 3.960 0.003 0.000 0.262 80 G HA3 0.470 4.431 3.960 0.003 0.000 0.262 80 G C 0.009 175.063 174.900 0.258 0.000 1.243 80 G CA -0.117 45.113 45.100 0.216 0.000 0.865 80 G HN 0.586 nan 8.290 nan 0.000 0.513 81 S N 0.217 116.050 115.700 0.221 0.000 2.795 81 S HA 0.308 4.780 4.470 0.003 0.000 0.308 81 S C 0.948 175.507 174.600 -0.069 0.000 1.098 81 S CA -0.391 57.930 58.200 0.202 0.000 0.934 81 S CB 1.166 64.483 63.200 0.195 0.000 1.300 81 S HN 0.726 nan 8.310 nan 0.000 0.566 82 N N -0.091 118.356 118.700 -0.421 0.000 2.370 82 N HA 0.056 4.797 4.740 0.003 0.000 0.198 82 N C -0.206 175.166 175.510 -0.230 0.000 1.156 82 N CA -0.309 52.419 53.050 -0.535 0.000 0.839 82 N CB -0.144 37.841 38.487 -0.836 0.000 0.989 82 N HN 0.429 nan 8.380 nan 0.000 0.468 83 N N 0.502 119.172 118.700 -0.051 0.000 2.483 83 N HA 0.156 4.897 4.740 0.003 0.000 0.267 83 N C 0.219 175.781 175.510 0.087 0.000 0.998 83 N CA -0.336 52.732 53.050 0.029 0.000 0.918 83 N CB 1.815 40.334 38.487 0.054 0.000 1.215 83 N HN -0.074 nan 8.380 nan 0.000 0.500 84 T N 1.941 116.549 114.554 0.090 0.000 2.708 84 T HA -0.098 4.254 4.350 0.003 0.000 0.266 84 T C 1.317 175.915 174.700 -0.170 0.000 1.037 84 T CA 1.262 63.343 62.100 -0.031 0.000 1.146 84 T CB -0.262 68.550 68.868 -0.094 0.000 0.865 84 T HN 0.557 nan 8.240 nan 0.000 0.435 85 H N 0.910 119.995 119.070 0.024 0.000 2.389 85 H HA 0.161 4.718 4.556 0.003 0.000 0.299 85 H C 2.677 178.021 175.328 0.027 0.000 1.081 85 H CA 1.228 57.286 56.048 0.017 0.000 1.345 85 H CB -0.518 29.253 29.762 0.016 0.000 1.393 85 H HN 0.387 nan 8.280 nan 0.000 0.520 86 A N 0.890 123.786 122.820 0.126 0.000 1.917 86 A HA -0.191 4.131 4.320 0.003 0.000 0.219 86 A C 2.693 180.325 177.584 0.079 0.000 1.182 86 A CA 2.021 54.116 52.037 0.097 0.000 0.633 86 A CB -0.634 18.423 19.000 0.095 0.000 0.819 86 A HN 0.343 nan 8.150 nan 0.000 0.448 87 S N -0.350 115.384 115.700 0.056 0.000 2.402 87 S HA -0.078 4.393 4.470 0.003 0.000 0.229 87 S C 1.773 176.380 174.600 0.011 0.000 1.021 87 S CA 1.340 59.564 58.200 0.040 0.000 0.974 87 S CB -0.456 62.747 63.200 0.005 0.000 0.800 87 S HN 0.538 nan 8.310 nan 0.000 0.484 88 I N 1.882 122.439 120.570 -0.021 0.000 2.179 88 I HA -0.203 3.969 4.170 0.003 0.000 0.242 88 I C 2.023 178.162 176.117 0.036 0.000 1.088 88 I CA 1.210 62.502 61.300 -0.012 0.000 1.357 88 I CB -0.384 37.600 38.000 -0.028 0.000 1.051 88 I HN 0.159 nan 8.210 nan 0.000 0.409 89 D N 0.604 121.040 120.400 0.060 0.000 2.104 89 D HA -0.195 4.447 4.640 0.003 0.000 0.194 89 D C 1.989 178.338 176.300 0.081 0.000 0.994 89 D CA 1.186 55.228 54.000 0.071 0.000 0.830 89 D CB -0.435 40.411 40.800 0.075 0.000 0.959 89 D HN 0.158 nan 8.370 nan 0.000 0.452 90 L N 0.746 122.027 121.223 0.097 0.000 2.141 90 L HA -0.073 4.269 4.340 0.003 0.000 0.209 90 L C 2.091 179.050 176.870 0.149 0.000 1.094 90 L CA 1.632 56.556 54.840 0.142 0.000 0.763 90 L CB -0.818 41.340 42.059 0.166 0.000 0.908 90 L HN -0.064 nan 8.230 nan 0.000 0.437 91 T N -0.708 113.900 114.554 0.091 0.000 2.867 91 T HA -0.141 4.210 4.350 0.003 0.000 0.268 91 T C 1.923 176.653 174.700 0.050 0.000 1.057 91 T CA 1.066 63.197 62.100 0.052 0.000 1.136 91 T CB -0.091 68.791 68.868 0.024 0.000 0.874 91 T HN 0.224 nan 8.240 nan 0.000 0.466 92 K N 1.339 121.773 120.400 0.057 0.000 2.062 92 K HA -0.037 4.284 4.320 0.003 0.000 0.205 92 K C 2.080 178.719 176.600 0.066 0.000 1.051 92 K CA 1.193 57.510 56.287 0.051 0.000 0.941 92 K CB -0.037 32.492 32.500 0.048 0.000 0.719 92 K HN 0.270 nan 8.250 nan 0.000 0.440 93 K N 0.157 120.612 120.400 0.091 0.000 2.025 93 K HA -0.064 4.257 4.320 0.003 0.000 0.207 93 K C 2.210 178.903 176.600 0.155 0.000 1.049 93 K CA 1.221 57.577 56.287 0.114 0.000 0.933 93 K CB -0.183 32.390 32.500 0.122 0.000 0.714 93 K HN 0.124 nan 8.250 nan 0.000 0.438 94 A N 1.101 124.037 122.820 0.193 0.000 1.940 94 A HA -0.184 4.137 4.320 0.003 0.000 0.219 94 A C 2.220 179.836 177.584 0.053 0.000 1.176 94 A CA 2.139 54.266 52.037 0.150 0.000 0.631 94 A CB -1.043 17.916 19.000 -0.069 0.000 0.814 94 A HN 0.271 nan 8.150 nan 0.000 0.446 95 T N -0.048 114.529 114.554 0.037 0.000 2.708 95 T HA -0.116 4.235 4.350 0.003 0.000 0.266 95 T C 1.801 176.523 174.700 0.037 0.000 1.037 95 T CA 1.482 63.596 62.100 0.024 0.000 1.146 95 T CB -0.269 68.611 68.868 0.020 0.000 0.865 95 T HN 0.453 nan 8.240 nan 0.000 0.435 96 E N 1.060 121.290 120.200 0.050 0.000 2.209 96 E HA -0.088 4.264 4.350 0.003 0.000 0.196 96 E C 2.414 179.047 176.600 0.054 0.000 0.993 96 E CA 0.888 57.316 56.400 0.048 0.000 0.819 96 E CB -0.601 29.128 29.700 0.050 0.000 0.745 96 E HN 0.576 nan 8.360 nan 0.000 0.477 97 V N -2.694 117.265 119.914 0.075 0.000 3.541 97 V HA 0.325 4.447 4.120 0.003 0.000 0.267 97 V C 1.215 177.346 176.094 0.062 0.000 1.213 97 V CA 1.004 63.354 62.300 0.082 0.000 1.149 97 V CB -0.191 31.713 31.823 0.135 0.000 0.822 97 V HN 0.230 nan 8.190 nan 0.000 0.462 98 G N 0.512 109.338 108.800 0.043 0.000 2.140 98 G HA2 -0.139 3.823 3.960 0.003 0.000 0.211 98 G HA3 -0.139 3.823 3.960 0.003 0.000 0.211 98 G C 0.048 174.956 174.900 0.013 0.000 1.013 98 G CA 0.257 45.373 45.100 0.026 0.000 0.705 98 G HN 1.722 nan 8.290 nan 0.000 0.508 99 V N -2.818 117.093 119.914 -0.004 0.000 3.185 99 V HA 0.579 4.700 4.120 0.003 0.000 0.305 99 V C 1.083 177.165 176.094 -0.020 0.000 1.090 99 V CA 0.564 62.842 62.300 -0.036 0.000 1.107 99 V CB 1.194 32.946 31.823 -0.119 0.000 1.061 99 V HN 0.086 nan 8.190 nan 0.000 0.480 100 D N 1.281 121.674 120.400 -0.011 0.000 2.346 100 D HA 0.441 5.082 4.640 0.003 0.000 0.206 100 D C 0.586 176.915 176.300 0.048 0.000 1.001 100 D CA 1.480 55.496 54.000 0.027 0.000 0.871 100 D CB 1.174 42.010 40.800 0.059 0.000 0.943 100 D HN 0.982 nan 8.370 nan 0.000 0.518 101 A N 0.166 122.991 122.820 0.008 0.000 2.586 101 A HA 0.510 4.832 4.320 0.003 0.000 0.291 101 A C -1.373 176.160 177.584 -0.085 0.000 1.062 101 A CA -0.716 51.328 52.037 0.012 0.000 0.666 101 A CB 1.188 20.261 19.000 0.122 0.000 1.281 101 A HN -0.037 nan 8.150 nan 0.000 0.421 102 V N -1.599 118.271 119.914 -0.072 0.000 2.680 102 V HA 0.870 4.991 4.120 0.003 0.000 0.309 102 V C -0.201 175.838 176.094 -0.092 0.000 1.052 102 V CA -0.696 61.544 62.300 -0.101 0.000 0.908 102 V CB 1.578 33.364 31.823 -0.062 0.000 1.001 102 V HN 1.127 nan 8.190 nan 0.000 0.431 103 M N 4.342 123.883 119.600 -0.098 0.000 2.363 103 M HA 0.691 5.172 4.480 0.003 0.000 0.343 103 M C -1.505 174.838 176.300 0.072 0.000 1.165 103 M CA -0.538 54.731 55.300 -0.052 0.000 1.046 103 M CB 1.427 33.960 32.600 -0.111 0.000 1.648 103 M HN 0.744 nan 8.290 nan 0.000 0.452 104 L N 5.333 126.645 121.223 0.148 0.000 2.406 104 L HA 0.481 4.822 4.340 0.003 0.000 0.270 104 L C -0.727 176.423 176.870 0.467 0.000 0.982 104 L CA -0.879 54.149 54.840 0.314 0.000 0.843 104 L CB 1.628 43.901 42.059 0.357 0.000 1.225 104 L HN 0.456 nan 8.230 nan 0.000 0.412 105 V N 3.112 123.312 119.914 0.476 0.000 2.775 105 V HA 0.512 4.634 4.120 0.003 0.000 0.299 105 V C 0.821 177.168 176.094 0.421 0.000 1.062 105 V CA -0.300 62.251 62.300 0.418 0.000 1.063 105 V CB 1.713 33.742 31.823 0.342 0.000 0.994 105 V HN 0.861 nan 8.190 nan 0.000 0.483 106 A N 8.320 131.338 122.820 0.330 0.000 2.548 106 A HA 0.387 4.708 4.320 0.003 0.000 0.247 106 A C -2.245 175.312 177.584 -0.045 0.000 1.067 106 A CA -0.871 51.269 52.037 0.173 0.000 0.757 106 A CB -0.596 18.483 19.000 0.133 0.000 0.996 106 A HN 0.788 nan 8.150 nan 0.000 0.504 107 P HA 0.068 nan 4.420 nan 0.000 0.261 107 P C -0.795 176.343 177.300 -0.270 0.000 1.173 107 P CA 0.932 63.760 63.100 -0.453 0.000 0.760 107 P CB -0.111 31.245 31.700 -0.573 0.000 0.783 108 Y N 2.027 122.318 120.300 -0.015 0.000 2.403 108 Y HA 0.438 4.989 4.550 0.002 0.000 0.323 108 Y C 1.409 177.386 175.900 0.129 0.000 1.226 108 Y CA -1.130 56.995 58.100 0.042 0.000 1.235 108 Y CB 0.196 38.685 38.460 0.048 0.000 1.248 108 Y HN 0.465 nan 8.280 nan 0.000 0.489 109 Y N 1.301 121.672 120.300 0.118 0.000 2.760 109 Y HA -0.436 4.115 4.550 0.002 0.000 0.484 109 Y C 1.269 177.164 175.900 -0.008 0.000 1.172 109 Y CA 2.247 60.391 58.100 0.074 0.000 2.808 109 Y CB -1.604 36.946 38.460 0.149 0.000 0.948 109 Y HN 0.851 nan 8.280 nan 0.000 0.551 110 N N 1.464 120.078 118.700 -0.143 0.000 2.398 110 N HA 0.039 4.780 4.740 0.003 0.000 0.188 110 N C -0.213 175.193 175.510 -0.174 0.000 1.122 110 N CA 1.005 53.916 53.050 -0.233 0.000 0.866 110 N CB -0.206 38.169 38.487 -0.187 0.000 0.970 110 N HN 0.532 nan 8.380 nan 0.000 0.462 111 K N 0.825 121.147 120.400 -0.130 0.000 3.689 111 K HA -0.111 4.210 4.320 0.003 0.000 0.276 111 K C -2.091 174.450 176.600 -0.098 0.000 0.932 111 K CA 0.490 56.720 56.287 -0.096 0.000 0.758 111 K CB -1.391 31.061 32.500 -0.080 0.000 1.500 111 K HN 0.498 nan 8.250 nan 0.000 0.448 112 P HA 0.112 nan 4.420 nan 0.000 0.276 112 P C 0.083 177.341 177.300 -0.070 0.000 1.252 112 P CA -0.436 62.597 63.100 -0.112 0.000 0.802 112 P CB 0.959 32.553 31.700 -0.178 0.000 1.035 113 S N 0.520 116.192 115.700 -0.047 0.000 2.645 113 S HA 0.081 4.552 4.470 0.003 0.000 0.266 113 S C 1.369 175.972 174.600 0.005 0.000 1.258 113 S CA -0.537 57.653 58.200 -0.018 0.000 0.990 113 S CB 0.524 63.717 63.200 -0.011 0.000 0.967 113 S HN 0.383 nan 8.310 nan 0.000 0.556 114 Q N 0.541 120.356 119.800 0.025 0.000 2.096 114 Q HA -0.167 4.174 4.340 0.003 0.000 0.204 114 Q C 1.907 177.965 176.000 0.097 0.000 0.982 114 Q CA 2.053 57.893 55.803 0.061 0.000 0.850 114 Q CB -0.642 28.123 28.738 0.045 0.000 0.901 114 Q HN 0.932 nan 8.270 nan 0.000 0.422 115 E N 0.028 120.268 120.200 0.066 0.000 2.216 115 E HA -0.054 4.297 4.350 0.003 0.000 0.192 115 E C 1.903 178.577 176.600 0.122 0.000 0.988 115 E CA 1.185 57.643 56.400 0.097 0.000 0.834 115 E CB -0.513 29.212 29.700 0.043 0.000 0.772 115 E HN 0.354 nan 8.360 nan 0.000 0.479 116 G N 0.335 109.168 108.800 0.056 0.000 2.394 116 G HA2 -0.220 3.742 3.960 0.003 0.000 0.215 116 G HA3 -0.220 3.742 3.960 0.003 0.000 0.215 116 G C 1.615 176.514 174.900 -0.002 0.000 1.165 116 G CA 0.859 45.971 45.100 0.019 0.000 0.784 116 G HN 0.233 nan 8.290 nan 0.000 0.535 117 M N -0.796 118.792 119.600 -0.020 0.000 2.117 117 M HA -0.043 4.438 4.480 0.003 0.000 0.262 117 M C 2.373 178.756 176.300 0.138 0.000 1.065 117 M CA 1.318 56.576 55.300 -0.069 0.000 1.114 117 M CB -0.453 32.153 32.600 0.009 0.000 1.361 117 M HN 0.312 nan 8.290 nan 0.000 0.408 118 Y N 1.642 122.015 120.300 0.122 0.000 2.114 118 Y HA -0.325 4.226 4.550 0.002 0.000 0.282 118 Y C 2.535 178.508 175.900 0.122 0.000 1.165 118 Y CA 1.871 60.063 58.100 0.153 0.000 1.148 118 Y CB -0.216 38.299 38.460 0.093 0.000 0.972 118 Y HN 0.244 nan 8.280 nan 0.000 0.504 119 Q N -1.373 118.478 119.800 0.085 0.000 2.187 119 Q HA -0.186 4.155 4.340 0.003 0.000 0.199 119 Q C 2.132 178.094 176.000 -0.062 0.000 0.957 119 Q CA 1.699 57.494 55.803 -0.013 0.000 0.857 119 Q CB -0.646 28.135 28.738 0.073 0.000 0.929 119 Q HN 0.751 nan 8.270 nan 0.000 0.453 120 H N 0.059 119.027 119.070 -0.170 0.000 2.293 120 H HA -0.111 4.446 4.556 0.003 0.000 0.300 120 H C 1.502 176.710 175.328 -0.200 0.000 1.082 120 H CA 1.700 57.596 56.048 -0.253 0.000 1.308 120 H CB -0.162 29.363 29.762 -0.396 0.000 1.375 120 H HN 0.056 nan 8.280 nan 0.000 0.495 121 F N 1.031 120.906 119.950 -0.125 0.000 2.234 121 F HA 0.006 4.534 4.527 0.002 0.000 0.299 121 F C 2.625 178.284 175.800 -0.235 0.000 1.087 121 F CA 1.328 59.212 58.000 -0.192 0.000 1.340 121 F CB -0.483 38.489 39.000 -0.047 0.000 1.031 121 F HN 0.209 nan 8.300 nan 0.000 0.500 122 K N 0.502 120.822 120.400 -0.133 0.000 2.026 122 K HA -0.142 4.179 4.320 0.003 0.000 0.208 122 K C 2.310 178.834 176.600 -0.127 0.000 1.048 122 K CA 1.277 57.441 56.287 -0.206 0.000 0.929 122 K CB -0.329 31.946 32.500 -0.376 0.000 0.713 122 K HN 0.158 nan 8.250 nan 0.000 0.439 123 A N 1.196 123.933 122.820 -0.138 0.000 1.940 123 A HA -0.149 4.173 4.320 0.003 0.000 0.219 123 A C 2.068 179.576 177.584 -0.126 0.000 1.176 123 A CA 1.544 53.506 52.037 -0.125 0.000 0.631 123 A CB -0.533 18.367 19.000 -0.165 0.000 0.814 123 A HN 0.368 nan 8.150 nan 0.000 0.446 124 I N -0.653 119.824 120.570 -0.155 0.000 2.233 124 I HA -0.184 3.988 4.170 0.003 0.000 0.243 124 I C 2.985 179.068 176.117 -0.057 0.000 1.093 124 I CA 0.859 62.084 61.300 -0.124 0.000 1.380 124 I CB -0.392 37.510 38.000 -0.164 0.000 1.067 124 I HN 0.332 nan 8.210 nan 0.000 0.413 125 A N 0.639 123.436 122.820 -0.039 0.000 1.883 125 A HA -0.264 4.058 4.320 0.003 0.000 0.217 125 A C 2.198 179.772 177.584 -0.018 0.000 1.186 125 A CA 1.906 53.932 52.037 -0.018 0.000 0.624 125 A CB -0.721 18.270 19.000 -0.014 0.000 0.822 125 A HN 0.446 nan 8.150 nan 0.000 0.444 126 E N 0.122 120.304 120.200 -0.029 0.000 2.160 126 E HA -0.161 4.190 4.350 0.003 0.000 0.195 126 E C 2.158 178.751 176.600 -0.011 0.000 0.991 126 E CA 1.336 57.725 56.400 -0.017 0.000 0.810 126 E CB -0.195 29.493 29.700 -0.021 0.000 0.742 126 E HN 0.815 nan 8.360 nan 0.000 0.466 127 S N -0.440 115.250 115.700 -0.018 0.000 2.555 127 S HA -0.039 4.433 4.470 0.003 0.000 0.230 127 S C 0.826 175.428 174.600 0.002 0.000 0.978 127 S CA 0.446 58.642 58.200 -0.007 0.000 0.934 127 S CB 0.325 63.517 63.200 -0.014 0.000 0.766 127 S HN 0.056 nan 8.310 nan 0.000 0.533 128 T N 1.319 115.873 114.554 0.001 0.000 2.903 128 T HA 0.562 4.914 4.350 0.003 0.000 0.299 128 T C -2.611 172.093 174.700 0.007 0.000 1.093 128 T CA -1.649 60.454 62.100 0.005 0.000 1.002 128 T CB 2.044 70.915 68.868 0.004 0.000 1.127 128 T HN -0.074 nan 8.240 nan 0.000 0.488 129 P HA 0.232 nan 4.420 nan 0.000 0.251 129 P C 0.325 177.631 177.300 0.009 0.000 1.223 129 P CA -0.200 62.905 63.100 0.009 0.000 0.796 129 P CB 0.156 31.861 31.700 0.009 0.000 1.068 130 L N 1.976 123.205 121.223 0.009 0.000 2.467 130 L HA 0.265 4.607 4.340 0.003 0.000 0.270 130 L C -2.006 174.875 176.870 0.019 0.000 1.205 130 L CA -1.792 53.055 54.840 0.012 0.000 0.828 130 L CB -0.855 41.207 42.059 0.005 0.000 1.101 130 L HN -0.136 nan 8.230 nan 0.000 0.479 131 P HA 0.102 nan 4.420 nan 0.000 0.269 131 P C -1.086 176.250 177.300 0.061 0.000 1.209 131 P CA -0.046 63.085 63.100 0.052 0.000 0.776 131 P CB 0.558 32.301 31.700 0.072 0.000 0.876 132 V N 4.256 124.202 119.914 0.054 0.000 2.531 132 V HA 0.430 4.552 4.120 0.003 0.000 0.301 132 V C -0.081 176.024 176.094 0.019 0.000 1.034 132 V CA -0.484 61.831 62.300 0.026 0.000 0.865 132 V CB 1.611 33.442 31.823 0.013 0.000 0.995 132 V HN 0.549 nan 8.190 nan 0.000 0.424 133 M N 5.833 125.418 119.600 -0.025 0.000 2.072 133 M HA 0.540 5.021 4.480 0.003 0.000 0.331 133 M C -1.285 174.975 176.300 -0.066 0.000 1.004 133 M CA -0.689 54.572 55.300 -0.064 0.000 0.952 133 M CB 0.943 33.445 32.600 -0.164 0.000 1.511 133 M HN 0.452 nan 8.290 nan 0.000 0.422 134 L N 5.080 126.261 121.223 -0.070 0.000 2.473 134 L HA 0.173 4.514 4.340 0.003 0.000 0.268 134 L C -0.813 176.108 176.870 0.084 0.000 1.215 134 L CA 0.538 55.307 54.840 -0.119 0.000 0.823 134 L CB 0.143 42.096 42.059 -0.177 0.000 1.099 134 L HN 0.609 nan 8.230 nan 0.000 0.483 135 Y N 2.630 122.922 120.300 -0.013 0.000 2.317 135 Y HA 0.341 4.892 4.550 0.002 0.000 0.325 135 Y C -0.582 175.390 175.900 0.120 0.000 1.066 135 Y CA -1.830 56.306 58.100 0.060 0.000 1.203 135 Y CB 0.865 39.370 38.460 0.075 0.000 1.127 135 Y HN 0.702 nan 8.280 nan 0.000 0.451 136 N N 3.944 122.762 118.700 0.197 0.000 2.419 136 N HA 0.474 5.215 4.740 0.003 0.000 0.264 136 N C -1.525 173.943 175.510 -0.071 0.000 1.031 136 N CA -0.018 53.063 53.050 0.052 0.000 0.951 136 N CB 1.348 39.901 38.487 0.109 0.000 1.101 136 N HN 0.414 nan 8.380 nan 0.000 0.488 137 V N 7.257 127.054 119.914 -0.196 0.000 2.850 137 V HA 0.352 4.474 4.120 0.003 0.000 0.284 137 V C -1.914 174.124 176.094 -0.093 0.000 0.940 137 V CA -1.260 60.911 62.300 -0.216 0.000 1.131 137 V CB 1.315 32.777 31.823 -0.602 0.000 1.024 137 V HN 0.681 nan 8.190 nan 0.000 0.513 138 P HA -0.048 nan 4.420 nan 0.000 0.219 138 P C 1.503 178.805 177.300 0.003 0.000 1.146 138 P CA 1.585 64.683 63.100 -0.004 0.000 0.808 138 P CB 0.132 31.837 31.700 0.009 0.000 0.779 139 G N -0.323 108.477 108.800 0.001 0.000 2.708 139 G HA2 -0.150 3.811 3.960 0.003 0.000 0.210 139 G HA3 -0.150 3.811 3.960 0.003 0.000 0.210 139 G C 1.521 176.431 174.900 0.018 0.000 1.141 139 G CA 0.140 45.247 45.100 0.011 0.000 0.788 139 G HN 0.329 nan 8.290 nan 0.000 0.531 140 R N -1.021 119.483 120.500 0.006 0.000 2.492 140 R HA 0.154 4.495 4.340 0.003 0.000 0.219 140 R C 1.734 178.067 176.300 0.056 0.000 0.886 140 R CA 0.349 56.461 56.100 0.019 0.000 1.003 140 R CB 0.330 30.629 30.300 -0.001 0.000 1.345 140 R HN 0.167 nan 8.270 nan 0.000 0.631 141 S N 0.765 116.494 115.700 0.049 0.000 2.556 141 S HA 0.234 4.705 4.470 0.003 0.000 0.216 141 S C 1.242 175.876 174.600 0.058 0.000 0.970 141 S CA 0.024 58.280 58.200 0.093 0.000 0.912 141 S CB 0.143 63.385 63.200 0.070 0.000 0.790 141 S HN 0.270 nan 8.310 nan 0.000 0.504 142 I N -0.279 120.314 120.570 0.039 0.000 4.352 142 I HA -0.325 3.847 4.170 0.003 0.000 0.074 142 I C 1.013 177.140 176.117 0.016 0.000 0.580 142 I CA 1.335 62.651 61.300 0.027 0.000 1.060 142 I CB -2.050 35.969 38.000 0.032 0.000 0.947 142 I HN 0.368 nan 8.210 nan 0.000 0.174 143 V N 1.373 121.293 119.914 0.010 0.000 3.139 143 V HA 0.250 4.371 4.120 0.003 0.000 0.307 143 V C 0.439 176.545 176.094 0.020 0.000 1.095 143 V CA -0.039 62.265 62.300 0.008 0.000 1.160 143 V CB 1.045 32.864 31.823 -0.006 0.000 1.003 143 V HN 0.309 nan 8.190 nan 0.000 0.489 144 Q N 2.324 122.142 119.800 0.029 0.000 2.306 144 Q HA 0.565 4.907 4.340 0.003 0.000 0.265 144 Q C -0.700 175.342 176.000 0.069 0.000 1.022 144 Q CA -0.680 55.150 55.803 0.044 0.000 0.853 144 Q CB 2.669 31.430 28.738 0.038 0.000 1.327 144 Q HN 0.819 nan 8.270 nan 0.000 0.449 145 I N 1.942 122.571 120.570 0.098 0.000 2.363 145 I HA 0.047 4.219 4.170 0.003 0.000 0.292 145 I C 0.986 177.158 176.117 0.093 0.000 1.075 145 I CA -0.244 61.134 61.300 0.131 0.000 1.333 145 I CB 0.420 38.529 38.000 0.180 0.000 1.415 145 I HN 0.504 nan 8.210 nan 0.000 0.502 146 S N 4.915 120.662 115.700 0.077 0.000 2.573 146 S HA 0.111 4.582 4.470 0.003 0.000 0.277 146 S C 1.281 175.909 174.600 0.047 0.000 1.346 146 S CA -0.843 57.388 58.200 0.052 0.000 1.034 146 S CB 1.541 64.763 63.200 0.038 0.000 0.879 146 S HN 0.409 nan 8.310 nan 0.000 0.528 147 V N 1.868 121.801 119.914 0.032 0.000 2.324 147 V HA -0.200 3.922 4.120 0.003 0.000 0.250 147 V C 2.185 178.279 176.094 0.000 0.000 1.060 147 V CA 2.467 64.778 62.300 0.019 0.000 1.042 147 V CB -1.181 30.651 31.823 0.015 0.000 0.650 147 V HN 0.875 nan 8.190 nan 0.000 0.450 148 D N -0.433 119.966 120.400 -0.001 0.000 2.144 148 D HA -0.122 4.519 4.640 0.003 0.000 0.199 148 D C 2.283 178.577 176.300 -0.010 0.000 0.984 148 D CA 1.629 55.619 54.000 -0.017 0.000 0.834 148 D CB -0.357 40.430 40.800 -0.022 0.000 0.955 148 D HN 0.387 nan 8.370 nan 0.000 0.465 149 T N -0.140 114.430 114.554 0.027 0.000 2.737 149 T HA -0.082 4.269 4.350 0.003 0.000 0.265 149 T C 2.187 176.944 174.700 0.095 0.000 1.038 149 T CA 0.660 62.810 62.100 0.085 0.000 1.144 149 T CB -0.323 68.626 68.868 0.135 0.000 0.866 149 T HN -0.033 nan 8.240 nan 0.000 0.434 150 V N 1.385 121.326 119.914 0.045 0.000 2.392 150 V HA -0.157 3.964 4.120 0.003 0.000 0.249 150 V C 2.617 178.613 176.094 -0.164 0.000 1.059 150 V CA 1.363 63.648 62.300 -0.025 0.000 1.051 150 V CB -0.715 31.106 31.823 -0.003 0.000 0.658 150 V HN 0.314 nan 8.190 nan 0.000 0.455 151 V N -0.291 119.542 119.914 -0.134 0.000 2.358 151 V HA -0.214 3.908 4.120 0.003 0.000 0.246 151 V C 2.574 178.602 176.094 -0.111 0.000 1.047 151 V CA 1.906 64.101 62.300 -0.175 0.000 1.035 151 V CB -0.722 31.034 31.823 -0.111 0.000 0.658 151 V HN 0.483 nan 8.190 nan 0.000 0.452 152 R N -0.204 120.279 120.500 -0.028 0.000 2.091 152 R HA -0.121 4.220 4.340 0.003 0.000 0.238 152 R C 2.269 178.668 176.300 0.165 0.000 1.136 152 R CA 1.463 57.596 56.100 0.055 0.000 0.959 152 R CB -0.468 29.843 30.300 0.018 0.000 0.856 152 R HN 0.403 nan 8.270 nan 0.000 0.437 153 L N 0.752 122.069 121.223 0.157 0.000 2.141 153 L HA -0.131 4.210 4.340 0.003 0.000 0.209 153 L C 2.561 179.433 176.870 0.004 0.000 1.094 153 L CA 1.299 56.201 54.840 0.103 0.000 0.763 153 L CB -0.459 41.640 42.059 0.066 0.000 0.908 153 L HN 0.302 nan 8.230 nan 0.000 0.437 154 S N -0.913 114.692 115.700 -0.159 0.000 2.447 154 S HA -0.162 4.310 4.470 0.003 0.000 0.233 154 S C 1.591 176.160 174.600 -0.051 0.000 1.006 154 S CA 0.761 58.820 58.200 -0.235 0.000 0.957 154 S CB -0.281 62.409 63.200 -0.850 0.000 0.773 154 S HN 0.468 nan 8.310 nan 0.000 0.507 155 E N 0.633 120.817 120.200 -0.027 0.000 2.338 155 E HA 0.128 4.479 4.350 0.003 0.000 0.197 155 E C -0.020 176.605 176.600 0.043 0.000 1.007 155 E CA 0.254 56.663 56.400 0.015 0.000 0.849 155 E CB -0.213 29.500 29.700 0.022 0.000 0.774 155 E HN 0.627 nan 8.360 nan 0.000 0.506 156 I N 2.158 122.760 120.570 0.053 0.000 2.588 156 I HA -0.092 4.079 4.170 0.003 0.000 0.283 156 I C 1.815 177.965 176.117 0.056 0.000 1.119 156 I CA 0.087 61.416 61.300 0.049 0.000 1.419 156 I CB 0.953 38.973 38.000 0.034 0.000 1.394 156 I HN 0.116 nan 8.210 nan 0.000 0.562 157 E N 5.159 125.385 120.200 0.044 0.000 2.106 157 E HA -0.236 4.116 4.350 0.003 0.000 0.192 157 E C 0.913 177.542 176.600 0.048 0.000 0.984 157 E CA 1.228 57.654 56.400 0.044 0.000 0.806 157 E CB -0.273 29.445 29.700 0.031 0.000 0.750 157 E HN 0.779 nan 8.360 nan 0.000 0.458 158 N N 1.499 120.224 118.700 0.041 0.000 2.314 158 N HA 0.034 4.775 4.740 0.003 0.000 0.200 158 N C 0.101 175.644 175.510 0.055 0.000 1.135 158 N CA 0.026 53.099 53.050 0.039 0.000 0.835 158 N CB 0.050 38.552 38.487 0.024 0.000 0.989 158 N HN 0.237 nan 8.380 nan 0.000 0.478 159 I N 1.877 122.498 120.570 0.085 0.000 2.307 159 I HA 0.080 4.252 4.170 0.003 0.000 0.287 159 I C 0.997 177.258 176.117 0.241 0.000 1.054 159 I CA -0.601 60.778 61.300 0.130 0.000 1.218 159 I CB 1.564 39.635 38.000 0.117 0.000 1.398 159 I HN -0.087 nan 8.210 nan 0.000 0.475 160 V N 2.539 122.530 119.914 0.128 0.000 3.556 160 V HA 0.688 4.810 4.120 0.003 0.000 0.287 160 V C 0.522 176.410 176.094 -0.343 0.000 1.422 160 V CA 0.315 62.631 62.300 0.027 0.000 1.038 160 V CB 0.300 32.121 31.823 -0.003 0.000 0.850 160 V HN 0.643 nan 8.190 nan 0.000 0.437 161 A N -0.025 122.530 122.820 -0.442 0.000 2.536 161 A HA 0.883 5.204 4.320 0.003 0.000 0.293 161 A C -1.681 175.656 177.584 -0.411 0.000 1.119 161 A CA -0.245 51.371 52.037 -0.701 0.000 0.654 161 A CB 1.797 20.726 19.000 -0.119 0.000 1.291 161 A HN 0.766 nan 8.150 nan 0.000 0.439 162 I N -0.179 120.265 120.570 -0.210 0.000 2.692 162 I HA 0.505 4.676 4.170 0.003 0.000 0.293 162 I C -0.913 175.264 176.117 0.100 0.000 1.200 162 I CA -0.446 60.879 61.300 0.041 0.000 1.036 162 I CB 1.864 39.999 38.000 0.224 0.000 1.258 162 I HN 0.685 nan 8.210 nan 0.000 0.421 163 K N 5.777 126.229 120.400 0.087 0.000 2.264 163 K HA 0.260 4.582 4.320 0.003 0.000 0.277 163 K C -1.216 175.523 176.600 0.231 0.000 1.067 163 K CA -0.403 55.944 56.287 0.100 0.000 0.900 163 K CB 0.713 33.148 32.500 -0.109 0.000 1.124 163 K HN 0.496 nan 8.250 nan 0.000 0.469 164 D N 3.988 124.504 120.400 0.194 0.000 2.427 164 D HA 0.248 4.889 4.640 0.003 0.000 0.226 164 D C -0.367 176.031 176.300 0.163 0.000 1.076 164 D CA -0.365 53.743 54.000 0.180 0.000 0.849 164 D CB 1.434 42.316 40.800 0.136 0.000 1.052 164 D HN 0.575 nan 8.370 nan 0.000 0.515 165 A N 2.839 125.775 122.820 0.193 0.000 2.577 165 A HA 0.407 4.729 4.320 0.003 0.000 0.280 165 A C 1.601 179.230 177.584 0.075 0.000 1.331 165 A CA 0.043 52.169 52.037 0.149 0.000 0.935 165 A CB -0.016 19.130 19.000 0.242 0.000 1.082 165 A HN 0.545 nan 8.150 nan 0.000 0.525 166 G N -1.063 107.777 108.800 0.067 0.000 2.744 166 G HA2 0.304 4.266 3.960 0.003 0.000 0.211 166 G HA3 0.304 4.266 3.960 0.003 0.000 0.211 166 G C 1.241 176.157 174.900 0.027 0.000 1.143 166 G CA 0.495 45.621 45.100 0.042 0.000 0.788 166 G HN 1.583 nan 8.290 nan 0.000 0.534 167 G N -0.351 108.463 108.800 0.023 0.000 2.162 167 G HA2 -0.257 3.704 3.960 0.003 0.000 0.260 167 G HA3 -0.257 3.704 3.960 0.003 0.000 0.260 167 G C -0.067 174.839 174.900 0.010 0.000 0.976 167 G CA 0.431 45.536 45.100 0.008 0.000 0.655 167 G HN 0.659 nan 8.290 nan 0.000 0.533 168 D N -0.022 120.389 120.400 0.018 0.000 2.421 168 D HA 0.441 5.083 4.640 0.003 0.000 0.254 168 D C 1.472 177.783 176.300 0.018 0.000 1.238 168 D CA 0.073 54.083 54.000 0.016 0.000 0.919 168 D CB 1.236 42.047 40.800 0.018 0.000 1.152 168 D HN 0.554 nan 8.370 nan 0.000 0.552 169 V N 2.271 122.191 119.914 0.010 0.000 3.217 169 V HA 0.031 4.152 4.120 0.003 0.000 0.264 169 V C 1.698 177.797 176.094 0.009 0.000 1.135 169 V CA 0.725 63.029 62.300 0.007 0.000 1.142 169 V CB -0.665 31.153 31.823 -0.008 0.000 0.754 169 V HN 0.502 nan 8.190 nan 0.000 0.484 170 L N -0.075 121.154 121.223 0.010 0.000 2.249 170 L HA 0.014 4.356 4.340 0.003 0.000 0.207 170 L C 2.745 179.626 176.870 0.017 0.000 1.090 170 L CA 1.484 56.331 54.840 0.011 0.000 0.802 170 L CB -0.783 41.281 42.059 0.007 0.000 0.947 170 L HN 0.326 nan 8.230 nan 0.000 0.453 171 T N -0.194 114.373 114.554 0.022 0.000 2.821 171 T HA -0.112 4.240 4.350 0.003 0.000 0.267 171 T C 1.965 176.689 174.700 0.040 0.000 1.046 171 T CA 1.187 63.305 62.100 0.029 0.000 1.139 171 T CB -0.013 68.874 68.868 0.032 0.000 0.871 171 T HN 0.138 nan 8.240 nan 0.000 0.454 172 M N 0.762 120.387 119.600 0.042 0.000 2.086 172 M HA -0.103 4.379 4.480 0.003 0.000 0.261 172 M C 2.769 179.094 176.300 0.043 0.000 1.067 172 M CA 2.177 57.508 55.300 0.050 0.000 1.116 172 M CB -0.936 31.688 32.600 0.039 0.000 1.348 172 M HN 0.387 nan 8.290 nan 0.000 0.407 173 T N -0.772 113.799 114.554 0.028 0.000 2.759 173 T HA -0.234 4.118 4.350 0.003 0.000 0.269 173 T C 1.595 176.311 174.700 0.027 0.000 1.042 173 T CA 1.958 64.073 62.100 0.024 0.000 1.140 173 T CB -0.313 68.564 68.868 0.015 0.000 0.864 173 T HN 0.493 nan 8.240 nan 0.000 0.455 174 E N -0.138 120.077 120.200 0.025 0.000 2.106 174 E HA -0.039 4.312 4.350 0.003 0.000 0.192 174 E C 2.201 178.815 176.600 0.023 0.000 0.984 174 E CA 1.037 57.449 56.400 0.020 0.000 0.806 174 E CB -0.206 29.503 29.700 0.016 0.000 0.750 174 E HN 0.665 nan 8.360 nan 0.000 0.458 175 I N 0.626 121.219 120.570 0.039 0.000 2.202 175 I HA -0.273 3.899 4.170 0.003 0.000 0.242 175 I C 2.254 178.411 176.117 0.065 0.000 1.091 175 I CA 0.853 62.182 61.300 0.049 0.000 1.368 175 I CB -0.122 37.937 38.000 0.098 0.000 1.058 175 I HN 0.162 nan 8.210 nan 0.000 0.410 176 I N 0.572 121.191 120.570 0.081 0.000 2.208 176 I HA -0.332 3.840 4.170 0.003 0.000 0.245 176 I C 2.612 178.761 176.117 0.054 0.000 1.097 176 I CA 1.605 62.955 61.300 0.083 0.000 1.363 176 I CB -0.392 37.643 38.000 0.058 0.000 1.051 176 I HN 0.322 nan 8.210 nan 0.000 0.413 177 E N 1.510 121.730 120.200 0.034 0.000 2.028 177 E HA -0.241 4.111 4.350 0.003 0.000 0.191 177 E C 2.101 178.708 176.600 0.012 0.000 0.988 177 E CA 1.322 57.735 56.400 0.021 0.000 0.799 177 E CB 0.069 29.777 29.700 0.014 0.000 0.755 177 E HN 0.385 nan 8.360 nan 0.000 0.447 178 K N 0.276 120.677 120.400 0.002 0.000 2.288 178 K HA -0.021 4.300 4.320 0.003 0.000 0.201 178 K C 1.054 177.631 176.600 -0.039 0.000 1.048 178 K CA 1.049 57.325 56.287 -0.018 0.000 0.956 178 K CB 0.087 32.572 32.500 -0.026 0.000 0.746 178 K HN 0.292 nan 8.250 nan 0.000 0.461 179 T N -1.668 112.863 114.554 -0.039 0.000 2.881 179 T HA 0.592 4.943 4.350 0.003 0.000 0.278 179 T C 0.256 174.965 174.700 0.015 0.000 0.982 179 T CA -1.057 61.002 62.100 -0.068 0.000 0.989 179 T CB 1.710 70.497 68.868 -0.135 0.000 1.058 179 T HN 0.071 nan 8.240 nan 0.000 0.529 180 A N 0.599 123.439 122.820 0.033 0.000 2.280 180 A HA 0.334 4.656 4.320 0.003 0.000 0.268 180 A C 1.281 178.922 177.584 0.094 0.000 1.111 180 A CA -0.502 51.569 52.037 0.056 0.000 0.814 180 A CB -0.273 18.757 19.000 0.050 0.000 1.093 180 A HN 0.964 nan 8.150 nan 0.000 0.498 181 D N 0.017 120.456 120.400 0.066 0.000 2.219 181 D HA -0.132 4.509 4.640 0.003 0.000 0.205 181 D C 0.600 176.938 176.300 0.065 0.000 0.970 181 D CA 1.585 55.620 54.000 0.058 0.000 0.851 181 D CB -0.056 40.763 40.800 0.033 0.000 0.943 181 D HN 0.725 nan 8.370 nan 0.000 0.488 182 D N -0.350 120.096 120.400 0.076 0.000 2.328 182 D HA -0.104 4.538 4.640 0.003 0.000 0.226 182 D C 0.090 176.462 176.300 0.119 0.000 1.066 182 D CA -0.364 53.675 54.000 0.065 0.000 0.861 182 D CB -0.756 40.074 40.800 0.050 0.000 0.912 182 D HN 0.075 nan 8.370 nan 0.000 0.521 183 F N 1.812 121.770 119.950 0.013 0.000 2.385 183 F HA 0.539 5.068 4.527 0.002 0.000 0.360 183 F C -0.292 175.531 175.800 0.038 0.000 1.122 183 F CA -1.102 56.916 58.000 0.030 0.000 1.090 183 F CB 1.157 40.174 39.000 0.028 0.000 1.150 183 F HN -0.026 nan 8.300 nan 0.000 0.472 184 A N 5.796 128.402 122.820 -0.356 0.000 2.301 184 A HA 0.658 4.980 4.320 0.003 0.000 0.298 184 A C -1.190 176.262 177.584 -0.220 0.000 1.185 184 A CA -0.573 51.348 52.037 -0.193 0.000 0.830 184 A CB 0.723 19.702 19.000 -0.036 0.000 1.112 184 A HN 0.570 nan 8.150 nan 0.000 0.508 185 V N 3.762 123.614 119.914 -0.104 0.000 2.357 185 V HA 0.300 4.422 4.120 0.003 0.000 0.284 185 V C -0.925 175.114 176.094 -0.092 0.000 1.018 185 V CA -0.240 62.058 62.300 -0.003 0.000 0.841 185 V CB 0.249 32.116 31.823 0.072 0.000 0.991 185 V HN 0.801 nan 8.190 nan 0.000 0.437 186 Y N 1.925 122.213 120.300 -0.020 0.000 2.387 186 Y HA 0.442 4.993 4.550 0.002 0.000 0.330 186 Y C 1.010 176.912 175.900 0.003 0.000 1.133 186 Y CA -0.213 57.880 58.100 -0.013 0.000 1.152 186 Y CB 1.851 40.293 38.460 -0.030 0.000 1.215 186 Y HN 0.585 nan 8.280 nan 0.000 0.466 187 S N 0.750 116.528 115.700 0.129 0.000 2.562 187 S HA 0.223 4.694 4.470 0.003 0.000 0.281 187 S C 0.965 175.636 174.600 0.119 0.000 1.333 187 S CA -0.003 58.255 58.200 0.098 0.000 1.052 187 S CB 0.250 63.479 63.200 0.048 0.000 0.884 187 S HN 0.963 nan 8.310 nan 0.000 0.506 188 G N 2.748 111.611 108.800 0.106 0.000 3.434 188 G HA2 0.246 4.207 3.960 0.003 0.000 0.258 188 G HA3 0.246 4.207 3.960 0.003 0.000 0.258 188 G C -0.460 174.482 174.900 0.069 0.000 1.128 188 G CA -0.359 44.799 45.100 0.096 0.000 0.792 188 G HN 0.731 nan 8.290 nan 0.000 0.539 189 D N 0.513 120.936 120.400 0.039 0.000 2.505 189 D HA 0.137 4.779 4.640 0.003 0.000 0.250 189 D C -0.200 176.099 176.300 -0.002 0.000 1.164 189 D CA -0.508 53.484 54.000 -0.013 0.000 0.870 189 D CB 2.207 42.992 40.800 -0.024 0.000 1.160 189 D HN -0.143 nan 8.370 nan 0.000 0.549 190 D N 2.563 122.960 120.400 -0.004 0.000 2.092 190 D HA -0.138 4.503 4.640 0.003 0.000 0.193 190 D C 2.128 178.445 176.300 0.029 0.000 0.994 190 D CA 1.162 55.180 54.000 0.031 0.000 0.828 190 D CB 0.105 40.941 40.800 0.059 0.000 0.963 190 D HN 0.602 nan 8.370 nan 0.000 0.450 191 G N 0.947 109.746 108.800 -0.001 0.000 2.469 191 G HA2 -0.216 3.745 3.960 0.003 0.000 0.220 191 G HA3 -0.216 3.745 3.960 0.003 0.000 0.220 191 G C 1.634 176.595 174.900 0.102 0.000 1.136 191 G CA 0.241 45.345 45.100 0.007 0.000 0.759 191 G HN 0.285 nan 8.290 nan 0.000 0.562 192 L N 1.155 122.413 121.223 0.057 0.000 2.650 192 L HA 0.047 4.388 4.340 0.003 0.000 0.235 192 L C 2.647 179.528 176.870 0.017 0.000 1.149 192 L CA 0.099 54.968 54.840 0.048 0.000 0.887 192 L CB -0.352 41.716 42.059 0.015 0.000 1.021 192 L HN 0.147 nan 8.230 nan 0.000 0.441 193 T N 0.489 115.065 114.554 0.037 0.000 2.674 193 T HA -0.209 4.142 4.350 0.003 0.000 0.265 193 T C 1.841 176.471 174.700 -0.116 0.000 1.039 193 T CA 1.384 63.475 62.100 -0.015 0.000 1.150 193 T CB -0.113 68.767 68.868 0.020 0.000 0.864 193 T HN 0.178 nan 8.240 nan 0.000 0.427 194 L N 2.830 123.974 121.223 -0.131 0.000 1.970 194 L HA -0.023 4.318 4.340 0.003 0.000 0.212 194 L C -0.757 175.876 176.870 -0.395 0.000 1.071 194 L CA 2.084 56.722 54.840 -0.338 0.000 0.751 194 L CB -1.558 40.249 42.059 -0.419 0.000 0.889 194 L HN 0.157 nan 8.230 nan 0.000 0.432 195 P HA -0.084 nan 4.420 nan 0.000 0.221 195 P C 1.331 178.544 177.300 -0.145 0.000 1.150 195 P CA 1.729 64.712 63.100 -0.195 0.000 0.800 195 P CB -0.151 31.472 31.700 -0.128 0.000 0.787 196 A N -0.100 122.641 122.820 -0.131 0.000 1.897 196 A HA -0.078 4.244 4.320 0.003 0.000 0.215 196 A C 2.337 179.845 177.584 -0.128 0.000 1.181 196 A CA 1.453 53.434 52.037 -0.094 0.000 0.620 196 A CB -1.278 17.685 19.000 -0.063 0.000 0.821 196 A HN 0.076 nan 8.150 nan 0.000 0.443 197 M N -0.573 118.894 119.600 -0.222 0.000 2.175 197 M HA -0.083 4.399 4.480 0.003 0.000 0.264 197 M C 2.514 178.706 176.300 -0.181 0.000 1.063 197 M CA 1.069 56.219 55.300 -0.251 0.000 1.119 197 M CB -0.420 31.946 32.600 -0.390 0.000 1.377 197 M HN 0.483 nan 8.290 nan 0.000 0.415 198 A N 0.467 123.126 122.820 -0.269 0.000 1.927 198 A HA -0.172 4.150 4.320 0.003 0.000 0.220 198 A C 2.023 179.652 177.584 0.074 0.000 1.185 198 A CA 2.286 54.350 52.037 0.046 0.000 0.639 198 A CB -1.206 17.788 19.000 -0.011 0.000 0.820 198 A HN 0.483 nan 8.150 nan 0.000 0.451 199 V N -4.336 115.579 119.914 0.003 0.000 3.623 199 V HA 0.553 4.675 4.120 0.003 0.000 0.271 199 V C 1.255 177.360 176.094 0.018 0.000 1.248 199 V CA 0.982 63.290 62.300 0.013 0.000 1.156 199 V CB -0.529 31.292 31.823 -0.004 0.000 0.870 199 V HN 1.573 nan 8.190 nan 0.000 0.453 200 G N -0.651 108.159 108.800 0.017 0.000 2.183 200 G HA2 0.075 4.037 3.960 0.003 0.000 0.168 200 G HA3 0.075 4.037 3.960 0.003 0.000 0.168 200 G C 0.308 175.193 174.900 -0.026 0.000 1.008 200 G CA -0.032 45.076 45.100 0.014 0.000 0.677 200 G HN 1.438 nan 8.290 nan 0.000 0.498 201 A N 0.570 123.353 122.820 -0.061 0.000 2.462 201 A HA 0.637 4.958 4.320 0.003 0.000 0.243 201 A C 1.484 178.948 177.584 -0.200 0.000 1.076 201 A CA 0.918 52.882 52.037 -0.122 0.000 0.773 201 A CB 0.539 19.470 19.000 -0.114 0.000 1.010 201 A HN 0.150 nan 8.150 nan 0.000 0.493 202 K N 0.941 121.122 120.400 -0.364 0.000 2.097 202 K HA -0.005 4.316 4.320 0.003 0.000 0.205 202 K C 1.020 177.339 176.600 -0.469 0.000 1.050 202 K CA 1.614 57.622 56.287 -0.465 0.000 0.938 202 K CB -0.051 32.014 32.500 -0.725 0.000 0.718 202 K HN 1.024 nan 8.250 nan 0.000 0.442 203 G N -0.133 108.321 108.800 -0.577 0.000 2.552 203 G HA2 0.212 4.173 3.960 0.003 0.000 0.137 203 G HA3 0.212 4.173 3.960 0.003 0.000 0.137 203 G C -1.763 173.145 174.900 0.012 0.000 1.135 203 G CA -0.363 44.618 45.100 -0.198 0.000 1.047 203 G HN 0.106 nan 8.290 nan 0.000 0.501 204 I N 0.556 121.265 120.570 0.232 0.000 2.582 204 I HA 0.710 4.882 4.170 0.003 0.000 0.292 204 I C -0.749 175.491 176.117 0.206 0.000 1.066 204 I CA -1.158 60.269 61.300 0.212 0.000 1.053 204 I CB 2.184 40.241 38.000 0.095 0.000 1.241 204 I HN 0.415 nan 8.210 nan 0.000 0.421 205 V N 6.500 126.469 119.914 0.091 0.000 2.364 205 V HA 0.631 4.753 4.120 0.003 0.000 0.272 205 V C 0.106 176.191 176.094 -0.015 0.000 1.036 205 V CA -0.259 62.002 62.300 -0.066 0.000 0.880 205 V CB 0.756 32.454 31.823 -0.210 0.000 0.991 205 V HN 0.792 nan 8.190 nan 0.000 0.460 206 S N 3.350 119.046 115.700 -0.006 0.000 2.568 206 S HA 0.666 5.137 4.470 0.003 0.000 0.293 206 S C 0.272 174.936 174.600 0.106 0.000 1.089 206 S CA -0.515 57.718 58.200 0.055 0.000 0.945 206 S CB 2.246 65.475 63.200 0.048 0.000 1.077 206 S HN 0.309 nan 8.310 nan 0.000 0.485 207 V N 3.074 123.103 119.914 0.191 0.000 3.151 207 V HA 0.244 4.366 4.120 0.003 0.000 0.241 207 V C 2.451 178.721 176.094 0.293 0.000 1.173 207 V CA 1.075 63.548 62.300 0.288 0.000 1.154 207 V CB -0.526 31.460 31.823 0.272 0.000 0.898 207 V HN 0.934 nan 8.190 nan 0.000 0.473 208 A N 1.181 124.125 122.820 0.208 0.000 2.070 208 A HA -0.174 4.148 4.320 0.003 0.000 0.220 208 A C 2.354 180.026 177.584 0.146 0.000 1.159 208 A CA 1.904 54.038 52.037 0.161 0.000 0.656 208 A CB -0.580 18.495 19.000 0.125 0.000 0.800 208 A HN 0.685 nan 8.150 nan 0.000 0.453 209 S N -0.964 114.805 115.700 0.116 0.000 2.507 209 S HA -0.164 4.308 4.470 0.003 0.000 0.235 209 S C 1.572 176.209 174.600 0.062 0.000 0.988 209 S CA 0.979 59.209 58.200 0.050 0.000 0.944 209 S CB -0.878 62.311 63.200 -0.018 0.000 0.762 209 S HN 0.733 nan 8.310 nan 0.000 0.526 210 H N 0.786 119.907 119.070 0.086 0.000 2.428 210 H HA 0.060 4.617 4.556 0.002 0.000 0.296 210 H C 2.194 177.631 175.328 0.182 0.000 1.062 210 H CA 1.845 57.970 56.048 0.128 0.000 1.350 210 H CB 0.310 30.098 29.762 0.043 0.000 1.403 210 H HN 0.598 nan 8.280 nan 0.000 0.533 211 V N -1.090 118.966 119.914 0.237 0.000 3.484 211 V HA 0.133 4.255 4.120 0.003 0.000 0.252 211 V C 1.338 177.515 176.094 0.139 0.000 1.282 211 V CA 0.278 62.686 62.300 0.180 0.000 1.104 211 V CB 0.073 31.957 31.823 0.102 0.000 0.868 211 V HN 0.277 nan 8.190 nan 0.000 0.457 212 I N -1.673 118.961 120.570 0.106 0.000 3.241 212 I HA 0.695 4.867 4.170 0.003 0.000 0.333 212 I C 1.411 177.557 176.117 0.048 0.000 1.534 212 I CA 0.167 61.509 61.300 0.069 0.000 0.979 212 I CB 0.394 38.429 38.000 0.058 0.000 1.497 212 I HN -0.014 nan 8.210 nan 0.000 0.530 213 G N 1.548 110.369 108.800 0.035 0.000 2.443 213 G HA2 -0.195 3.766 3.960 0.003 0.000 0.219 213 G HA3 -0.195 3.766 3.960 0.003 0.000 0.219 213 G C 1.218 176.110 174.900 -0.014 0.000 1.131 213 G CA 0.637 45.738 45.100 0.001 0.000 0.775 213 G HN 0.393 nan 8.290 nan 0.000 0.547 214 N N 0.918 119.603 118.700 -0.024 0.000 2.120 214 N HA -0.067 4.675 4.740 0.003 0.000 0.188 214 N C 2.174 177.687 175.510 0.003 0.000 1.024 214 N CA 1.278 54.315 53.050 -0.021 0.000 0.852 214 N CB -0.245 38.226 38.487 -0.027 0.000 1.003 214 N HN 0.349 nan 8.380 nan 0.000 0.424 215 E N 0.371 120.581 120.200 0.016 0.000 2.106 215 E HA -0.005 4.346 4.350 0.003 0.000 0.192 215 E C 2.044 178.666 176.600 0.035 0.000 0.984 215 E CA 0.819 57.236 56.400 0.028 0.000 0.806 215 E CB -0.146 29.574 29.700 0.033 0.000 0.750 215 E HN 0.371 nan 8.360 nan 0.000 0.458 216 M N -0.050 119.571 119.600 0.035 0.000 2.159 216 M HA -0.199 4.282 4.480 0.003 0.000 0.263 216 M C 2.153 178.475 176.300 0.037 0.000 1.063 216 M CA 1.254 56.579 55.300 0.041 0.000 1.110 216 M CB -0.083 32.540 32.600 0.038 0.000 1.374 216 M HN 0.018 nan 8.290 nan 0.000 0.411 217 Q N 0.570 120.385 119.800 0.025 0.000 2.123 217 Q HA -0.095 4.247 4.340 0.003 0.000 0.199 217 Q C 1.725 177.742 176.000 0.030 0.000 0.966 217 Q CA 1.482 57.299 55.803 0.023 0.000 0.845 217 Q CB -0.163 28.579 28.738 0.006 0.000 0.907 217 Q HN 0.453 nan 8.270 nan 0.000 0.439 218 E N -0.356 119.860 120.200 0.027 0.000 2.023 218 E HA -0.239 4.113 4.350 0.003 0.000 0.196 218 E C 1.892 178.522 176.600 0.049 0.000 1.003 218 E CA 1.473 57.891 56.400 0.031 0.000 0.809 218 E CB -0.197 29.519 29.700 0.027 0.000 0.755 218 E HN 0.403 nan 8.360 nan 0.000 0.449 219 M N 0.595 120.232 119.600 0.062 0.000 2.082 219 M HA -0.228 4.254 4.480 0.003 0.000 0.258 219 M C 2.156 178.523 176.300 0.112 0.000 1.069 219 M CA 1.622 56.975 55.300 0.088 0.000 1.102 219 M CB -0.157 32.497 32.600 0.090 0.000 1.336 219 M HN 0.125 nan 8.290 nan 0.000 0.404 220 I N 0.285 120.909 120.570 0.090 0.000 2.226 220 I HA -0.252 3.920 4.170 0.003 0.000 0.245 220 I C 2.657 178.868 176.117 0.157 0.000 1.100 220 I CA 1.201 62.571 61.300 0.115 0.000 1.374 220 I CB -0.650 37.391 38.000 0.068 0.000 1.057 220 I HN 0.412 nan 8.210 nan 0.000 0.413 221 A N 0.777 123.651 122.820 0.089 0.000 1.902 221 A HA -0.187 4.134 4.320 0.003 0.000 0.217 221 A C 2.548 180.153 177.584 0.036 0.000 1.181 221 A CA 1.898 53.967 52.037 0.054 0.000 0.623 221 A CB -0.820 18.194 19.000 0.024 0.000 0.818 221 A HN 0.439 nan 8.150 nan 0.000 0.443 222 A N -0.933 121.917 122.820 0.051 0.000 1.902 222 A HA -0.045 4.276 4.320 0.003 0.000 0.217 222 A C 2.069 179.652 177.584 -0.003 0.000 1.181 222 A CA 1.669 53.715 52.037 0.015 0.000 0.623 222 A CB -0.751 18.278 19.000 0.048 0.000 0.818 222 A HN 0.812 nan 8.150 nan 0.000 0.443 223 F N 0.642 120.575 119.950 -0.028 0.000 2.051 223 F HA -0.215 4.313 4.527 0.002 0.000 0.296 223 F C 2.411 178.174 175.800 -0.062 0.000 1.122 223 F CA 2.315 60.317 58.000 0.003 0.000 1.201 223 F CB -0.661 38.387 39.000 0.080 0.000 0.978 223 F HN 0.286 nan 8.300 nan 0.000 0.472 224 Q N 0.263 119.996 119.800 -0.112 0.000 2.197 224 Q HA -0.203 4.138 4.340 0.003 0.000 0.207 224 Q C 2.176 178.010 176.000 -0.277 0.000 0.984 224 Q CA 1.526 57.197 55.803 -0.221 0.000 0.869 224 Q CB -0.497 28.248 28.738 0.012 0.000 0.906 224 Q HN 0.592 nan 8.270 nan 0.000 0.426 225 A N -0.344 122.334 122.820 -0.238 0.000 2.208 225 A HA 0.242 4.564 4.320 0.003 0.000 0.209 225 A C 1.582 178.943 177.584 -0.372 0.000 1.161 225 A CA 0.791 52.686 52.037 -0.237 0.000 0.782 225 A CB -0.346 18.560 19.000 -0.156 0.000 0.816 225 A HN 0.477 nan 8.150 nan 0.000 0.477 226 G N 0.002 108.421 108.800 -0.636 0.000 2.162 226 G HA2 -0.284 3.677 3.960 0.003 0.000 0.260 226 G HA3 -0.284 3.677 3.960 0.003 0.000 0.260 226 G C -0.064 174.247 174.900 -0.981 0.000 0.976 226 G CA 0.342 44.785 45.100 -1.095 0.000 0.655 226 G HN 0.801 nan 8.290 nan 0.000 0.533 227 E N 0.440 120.320 120.200 -0.533 0.000 1.972 227 E HA 0.452 4.803 4.350 0.003 0.000 0.292 227 E C 0.652 177.173 176.600 -0.132 0.000 1.193 227 E CA -0.823 55.414 56.400 -0.271 0.000 1.228 227 E CB -0.147 29.476 29.700 -0.129 0.000 1.167 227 E HN 0.298 nan 8.360 nan 0.000 0.479 228 F N 1.459 121.415 119.950 0.010 0.000 2.234 228 F HA -0.048 4.481 4.527 0.004 0.000 0.299 228 F C 2.290 178.119 175.800 0.049 0.000 1.087 228 F CA 0.920 58.946 58.000 0.042 0.000 1.340 228 F CB -0.159 38.857 39.000 0.028 0.000 1.031 228 F HN 0.209 nan 8.300 nan 0.000 0.500 229 K N 0.506 121.029 120.400 0.205 0.000 2.228 229 K HA -0.111 4.211 4.320 0.003 0.000 0.202 229 K C 2.121 178.785 176.600 0.106 0.000 1.051 229 K CA 0.703 57.072 56.287 0.136 0.000 0.960 229 K CB 0.059 32.618 32.500 0.098 0.000 0.743 229 K HN 0.095 nan 8.250 nan 0.000 0.458 230 K N -0.032 120.421 120.400 0.087 0.000 2.062 230 K HA -0.023 4.299 4.320 0.003 0.000 0.205 230 K C 1.879 178.536 176.600 0.094 0.000 1.051 230 K CA 1.133 57.462 56.287 0.069 0.000 0.941 230 K CB -0.114 32.409 32.500 0.037 0.000 0.719 230 K HN 0.133 nan 8.250 nan 0.000 0.440 231 A N 0.998 123.894 122.820 0.127 0.000 1.933 231 A HA -0.205 4.117 4.320 0.003 0.000 0.218 231 A C 2.006 179.693 177.584 0.171 0.000 1.175 231 A CA 1.569 53.704 52.037 0.163 0.000 0.628 231 A CB -0.516 18.633 19.000 0.247 0.000 0.814 231 A HN 0.495 nan 8.150 nan 0.000 0.444 232 Q N -0.715 119.185 119.800 0.168 0.000 2.119 232 Q HA -0.095 4.247 4.340 0.003 0.000 0.201 232 Q C 2.005 178.100 176.000 0.158 0.000 0.972 232 Q CA 1.154 57.059 55.803 0.170 0.000 0.847 232 Q CB -0.073 28.747 28.738 0.136 0.000 0.903 232 Q HN 0.428 nan 8.270 nan 0.000 0.433 233 K N 0.513 120.982 120.400 0.114 0.000 2.097 233 K HA -0.083 4.239 4.320 0.003 0.000 0.205 233 K C 1.969 178.617 176.600 0.080 0.000 1.050 233 K CA 0.886 57.222 56.287 0.083 0.000 0.938 233 K CB -0.022 32.515 32.500 0.063 0.000 0.718 233 K HN 0.256 nan 8.250 nan 0.000 0.442 234 L N -0.632 120.649 121.223 0.098 0.000 2.095 234 L HA -0.138 4.203 4.340 0.003 0.000 0.204 234 L C 2.515 179.445 176.870 0.099 0.000 1.080 234 L CA 0.993 55.884 54.840 0.085 0.000 0.759 234 L CB -0.571 41.538 42.059 0.083 0.000 0.914 234 L HN 0.214 nan 8.230 nan 0.000 0.439 235 H N 0.434 119.526 119.070 0.038 0.000 2.319 235 H HA -0.239 4.318 4.556 0.002 0.000 0.297 235 H C 2.304 177.646 175.328 0.024 0.000 1.097 235 H CA 2.134 58.197 56.048 0.026 0.000 1.285 235 H CB 0.036 29.813 29.762 0.026 0.000 1.368 235 H HN 0.287 nan 8.280 nan 0.000 0.495 236 Q N -0.661 119.099 119.800 -0.066 0.000 2.020 236 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 236 Q C 2.441 178.386 176.000 -0.091 0.000 0.982 236 Q CA 1.463 57.200 55.803 -0.111 0.000 0.838 236 Q CB -0.245 28.488 28.738 -0.007 0.000 0.899 236 Q HN 0.433 nan 8.270 nan 0.000 0.423 237 L N 0.781 121.985 121.223 -0.032 0.000 2.043 237 L HA -0.223 4.119 4.340 0.003 0.000 0.212 237 L C 2.022 178.875 176.870 -0.028 0.000 1.075 237 L CA 1.579 56.410 54.840 -0.016 0.000 0.752 237 L CB -0.559 41.507 42.059 0.011 0.000 0.891 237 L HN 0.286 nan 8.230 nan 0.000 0.432 238 L N -1.612 119.585 121.223 -0.044 0.000 1.989 238 L HA -0.235 4.107 4.340 0.003 0.000 0.211 238 L C 2.430 179.261 176.870 -0.064 0.000 1.071 238 L CA 1.844 56.664 54.840 -0.033 0.000 0.749 238 L CB -0.276 41.775 42.059 -0.013 0.000 0.890 238 L HN 0.151 nan 8.230 nan 0.000 0.431 239 V N 0.111 119.925 119.914 -0.168 0.000 2.287 239 V HA -0.324 3.798 4.120 0.003 0.000 0.248 239 V C 2.688 178.740 176.094 -0.071 0.000 1.053 239 V CA 2.268 64.475 62.300 -0.155 0.000 1.027 239 V CB -0.734 30.920 31.823 -0.282 0.000 0.646 239 V HN 0.527 nan 8.190 nan 0.000 0.447 240 R N -0.037 120.425 120.500 -0.063 0.000 2.070 240 R HA -0.142 4.200 4.340 0.003 0.000 0.233 240 R C 2.219 178.522 176.300 0.004 0.000 1.137 240 R CA 2.009 58.095 56.100 -0.024 0.000 0.945 240 R CB -0.567 29.720 30.300 -0.022 0.000 0.845 240 R HN 0.321 nan 8.270 nan 0.000 0.430 241 V N 0.811 120.731 119.914 0.010 0.000 2.332 241 V HA -0.277 3.844 4.120 0.003 0.000 0.248 241 V C 2.248 178.379 176.094 0.062 0.000 1.055 241 V CA 2.415 64.734 62.300 0.032 0.000 1.038 241 V CB -0.663 31.181 31.823 0.035 0.000 0.651 241 V HN 0.543 nan 8.190 nan 0.000 0.450 242 T N -0.564 114.031 114.554 0.069 0.000 2.746 242 T HA -0.199 4.153 4.350 0.003 0.000 0.267 242 T C 1.660 176.472 174.700 0.187 0.000 1.039 242 T CA 1.689 63.871 62.100 0.137 0.000 1.142 242 T CB -0.394 68.521 68.868 0.079 0.000 0.866 242 T HN 0.479 nan 8.240 nan 0.000 0.444 243 D N 1.314 121.771 120.400 0.096 0.000 2.144 243 D HA -0.074 4.567 4.640 0.003 0.000 0.199 243 D C 2.454 178.824 176.300 0.117 0.000 0.984 243 D CA 1.439 55.498 54.000 0.098 0.000 0.834 243 D CB -0.471 40.352 40.800 0.039 0.000 0.955 243 D HN 0.509 nan 8.370 nan 0.000 0.465 244 S N -0.203 115.544 115.700 0.079 0.000 2.469 244 S HA -0.101 4.371 4.470 0.003 0.000 0.238 244 S C 1.654 176.278 174.600 0.040 0.000 0.998 244 S CA 0.423 58.653 58.200 0.050 0.000 0.957 244 S CB -0.087 63.128 63.200 0.026 0.000 0.764 244 S HN 0.066 nan 8.310 nan 0.000 0.514 245 L N -0.498 120.773 121.223 0.080 0.000 2.567 245 L HA 0.497 4.838 4.340 0.003 0.000 0.225 245 L C 0.448 177.179 176.870 -0.232 0.000 1.119 245 L CA 0.604 55.416 54.840 -0.046 0.000 0.871 245 L CB -0.780 41.279 42.059 0.000 0.000 1.036 245 L HN 0.344 nan 8.230 nan 0.000 0.459 246 F N -2.453 117.493 119.950 -0.008 0.000 2.775 246 F HA 0.151 4.680 4.527 0.003 0.000 0.313 246 F C 1.742 177.540 175.800 -0.005 0.000 1.121 246 F CA -0.071 57.926 58.000 -0.004 0.000 1.206 246 F CB 0.212 39.214 39.000 0.004 0.000 1.052 246 F HN -0.096 nan 8.300 nan 0.000 0.524 247 M N 0.077 119.737 119.600 0.100 0.000 2.200 247 M HA 0.127 4.609 4.480 0.003 0.000 0.265 247 M C 1.156 177.474 176.300 0.030 0.000 1.066 247 M CA 0.657 55.992 55.300 0.058 0.000 1.127 247 M CB -0.877 31.743 32.600 0.032 0.000 1.379 247 M HN 0.072 nan 8.290 nan 0.000 0.420 248 A N 0.207 123.025 122.820 -0.003 0.000 2.322 248 A HA 0.646 4.967 4.320 0.003 0.000 0.327 248 A C -2.353 175.208 177.584 -0.037 0.000 1.134 248 A CA -1.514 50.513 52.037 -0.017 0.000 0.831 248 A CB -0.085 18.895 19.000 -0.033 0.000 1.288 248 A HN 0.059 nan 8.150 nan 0.000 0.472 249 P HA 0.060 nan 4.420 nan 0.000 0.260 249 P C -0.018 177.217 177.300 -0.108 0.000 1.185 249 P CA 0.498 63.576 63.100 -0.037 0.000 0.763 249 P CB 0.496 32.183 31.700 -0.023 0.000 0.776 250 S N 4.721 120.319 115.700 -0.169 0.000 2.572 250 S HA 0.172 4.644 4.470 0.003 0.000 0.279 250 S C -1.302 173.205 174.600 -0.156 0.000 1.341 250 S CA -1.000 57.020 58.200 -0.301 0.000 1.043 250 S CB -0.135 62.759 63.200 -0.510 0.000 0.887 250 S HN 0.358 nan 8.310 nan 0.000 0.516 251 P HA 0.191 nan 4.420 nan 0.000 0.263 251 P C 0.815 177.992 177.300 -0.205 0.000 1.448 251 P CA -0.095 62.867 63.100 -0.229 0.000 0.983 251 P CB -0.081 31.495 31.700 -0.206 0.000 1.481 252 T N 1.534 115.995 114.554 -0.155 0.000 2.720 252 T HA -0.076 4.275 4.350 0.003 0.000 0.268 252 T C -0.732 173.884 174.700 -0.140 0.000 1.037 252 T CA 1.903 63.930 62.100 -0.123 0.000 1.144 252 T CB -1.729 67.089 68.868 -0.083 0.000 0.864 252 T HN 0.265 nan 8.240 nan 0.000 0.444 253 P HA -0.012 nan 4.420 nan 0.000 0.216 253 P C 1.748 178.947 177.300 -0.169 0.000 1.153 253 P CA 0.413 63.421 63.100 -0.154 0.000 0.848 253 P CB -0.172 31.423 31.700 -0.175 0.000 0.787 254 V N -0.311 119.463 119.914 -0.233 0.000 2.719 254 V HA -0.157 3.964 4.120 0.003 0.000 0.252 254 V C 1.989 177.942 176.094 -0.235 0.000 1.065 254 V CA 1.724 63.879 62.300 -0.241 0.000 1.086 254 V CB -0.784 30.836 31.823 -0.338 0.000 0.700 254 V HN 0.041 nan 8.190 nan 0.000 0.467 255 K N -0.589 119.676 120.400 -0.225 0.000 2.057 255 K HA -0.113 4.209 4.320 0.003 0.000 0.206 255 K C 2.093 178.613 176.600 -0.133 0.000 1.050 255 K CA 1.805 57.980 56.287 -0.187 0.000 0.935 255 K CB -0.460 31.937 32.500 -0.171 0.000 0.715 255 K HN 0.475 nan 8.250 nan 0.000 0.439 256 T N 1.412 115.898 114.554 -0.114 0.000 2.652 256 T HA -0.203 4.148 4.350 0.003 0.000 0.267 256 T C 2.025 176.678 174.700 -0.078 0.000 1.039 256 T CA 1.645 63.694 62.100 -0.084 0.000 1.153 256 T CB -0.325 68.500 68.868 -0.072 0.000 0.863 256 T HN 0.336 nan 8.240 nan 0.000 0.428 257 A N 0.954 123.724 122.820 -0.083 0.000 1.940 257 A HA -0.007 4.315 4.320 0.003 0.000 0.219 257 A C 2.337 179.881 177.584 -0.066 0.000 1.176 257 A CA 1.232 53.232 52.037 -0.062 0.000 0.631 257 A CB -0.871 18.098 19.000 -0.051 0.000 0.814 257 A HN 0.478 nan 8.150 nan 0.000 0.446 258 L N -0.899 120.267 121.223 -0.094 0.000 2.017 258 L HA -0.238 4.104 4.340 0.003 0.000 0.208 258 L C 2.947 179.748 176.870 -0.115 0.000 1.073 258 L CA 1.707 56.476 54.840 -0.118 0.000 0.745 258 L CB -0.490 41.483 42.059 -0.143 0.000 0.894 258 L HN 0.508 nan 8.230 nan 0.000 0.432 259 Q N 0.246 119.989 119.800 -0.096 0.000 2.096 259 Q HA -0.260 4.081 4.340 0.003 0.000 0.204 259 Q C 2.225 178.189 176.000 -0.060 0.000 0.982 259 Q CA 2.004 57.761 55.803 -0.076 0.000 0.850 259 Q CB -0.188 28.511 28.738 -0.064 0.000 0.901 259 Q HN 0.501 nan 8.270 nan 0.000 0.422 260 M N 0.145 119.713 119.600 -0.052 0.000 2.108 260 M HA -0.169 4.313 4.480 0.003 0.000 0.261 260 M C 1.970 178.252 176.300 -0.031 0.000 1.066 260 M CA 1.579 56.857 55.300 -0.035 0.000 1.107 260 M CB -0.224 32.358 32.600 -0.029 0.000 1.356 260 M HN 0.169 nan 8.290 nan 0.000 0.406 261 V N -2.354 117.537 119.914 -0.039 0.000 3.490 261 V HA 0.435 4.556 4.120 0.003 0.000 0.315 261 V C 0.984 177.048 176.094 -0.050 0.000 1.284 261 V CA 0.489 62.772 62.300 -0.030 0.000 1.233 261 V CB -1.208 30.608 31.823 -0.011 0.000 1.101 261 V HN 0.715 nan 8.190 nan 0.000 0.425 262 G N 0.375 109.141 108.800 -0.057 0.000 2.176 262 G HA2 -0.239 3.723 3.960 0.003 0.000 0.253 262 G HA3 -0.239 3.723 3.960 0.003 0.000 0.253 262 G C -0.040 174.805 174.900 -0.092 0.000 0.979 262 G CA 0.299 45.365 45.100 -0.057 0.000 0.641 262 G HN 0.623 nan 8.290 nan 0.000 0.530 263 L N 1.989 123.126 121.223 -0.143 0.000 2.387 263 L HA 0.328 4.670 4.340 0.003 0.000 0.259 263 L C -0.248 176.543 176.870 -0.131 0.000 1.050 263 L CA -0.734 54.004 54.840 -0.170 0.000 0.922 263 L CB 0.691 42.560 42.059 -0.317 0.000 1.280 263 L HN 0.182 nan 8.230 nan 0.000 0.449 264 D N 2.311 122.657 120.400 -0.091 0.000 2.417 264 D HA 0.054 4.695 4.640 0.003 0.000 0.250 264 D C 0.613 176.864 176.300 -0.083 0.000 1.166 264 D CA 0.134 54.088 54.000 -0.077 0.000 0.881 264 D CB 1.656 42.425 40.800 -0.052 0.000 1.164 264 D HN 0.354 nan 8.370 nan 0.000 0.467 265 V N 1.136 120.993 119.914 -0.096 0.000 3.166 265 V HA 0.480 4.602 4.120 0.003 0.000 0.332 265 V C 0.907 176.936 176.094 -0.109 0.000 1.434 265 V CA 0.313 62.543 62.300 -0.116 0.000 1.121 265 V CB -0.134 31.599 31.823 -0.151 0.000 1.062 265 V HN 0.796 nan 8.190 nan 0.000 0.489 266 G N 0.955 109.718 108.800 -0.062 0.000 2.645 266 G HA2 -0.139 3.822 3.960 0.003 0.000 0.239 266 G HA3 -0.139 3.822 3.960 0.003 0.000 0.239 266 G C -0.018 174.870 174.900 -0.019 0.000 1.331 266 G CA 0.300 45.389 45.100 -0.019 0.000 0.890 266 G HN 1.097 nan 8.290 nan 0.000 0.572 267 S N -2.218 113.505 115.700 0.038 0.000 2.589 267 S HA 0.842 5.313 4.470 0.003 0.000 0.272 267 S C 0.508 175.190 174.600 0.137 0.000 1.096 267 S CA 0.748 58.973 58.200 0.041 0.000 0.985 267 S CB 0.884 64.100 63.200 0.027 0.000 1.278 267 S HN 2.088 nan 8.310 nan 0.000 0.528 268 V N -0.562 119.424 119.914 0.121 0.000 3.126 268 V HA 0.729 4.850 4.120 0.003 0.000 0.314 268 V C -0.861 175.292 176.094 0.099 0.000 1.138 268 V CA -1.184 61.219 62.300 0.173 0.000 1.034 268 V CB 1.318 33.179 31.823 0.062 0.000 1.075 268 V HN 0.811 nan 8.190 nan 0.000 0.442 269 R N 0.902 121.449 120.500 0.077 0.000 2.486 269 R HA 0.651 4.992 4.340 0.003 0.000 0.286 269 R C -0.755 175.526 176.300 -0.032 0.000 0.999 269 R CA -0.803 55.267 56.100 -0.050 0.000 0.993 269 R CB 1.492 31.708 30.300 -0.141 0.000 1.084 269 R HN 0.645 nan 8.270 nan 0.000 0.487 270 L N 3.784 124.977 121.223 -0.051 0.000 2.514 270 L HA 0.035 4.377 4.340 0.003 0.000 0.280 270 L C -0.929 175.915 176.870 -0.044 0.000 1.223 270 L CA -0.786 54.028 54.840 -0.043 0.000 0.864 270 L CB 0.353 42.385 42.059 -0.046 0.000 1.118 270 L HN 0.511 nan 8.230 nan 0.000 0.494 271 P HA 0.107 nan 4.420 nan 0.000 0.255 271 P C -0.184 177.099 177.300 -0.028 0.000 1.301 271 P CA 0.322 63.401 63.100 -0.035 0.000 0.817 271 P CB 0.194 31.871 31.700 -0.038 0.000 1.259 272 L N 0.049 121.258 121.223 -0.024 0.000 2.399 272 L HA 0.470 4.811 4.340 0.003 0.000 0.265 272 L C 0.452 177.311 176.870 -0.018 0.000 1.089 272 L CA -1.014 53.813 54.840 -0.020 0.000 0.802 272 L CB 0.963 43.012 42.059 -0.017 0.000 1.180 272 L HN -0.182 nan 8.230 nan 0.000 0.454 273 L N 1.136 122.346 121.223 -0.021 0.000 2.371 273 L HA 0.545 4.887 4.340 0.003 0.000 0.262 273 L C -2.375 174.481 176.870 -0.023 0.000 1.006 273 L CA -2.060 52.768 54.840 -0.020 0.000 0.818 273 L CB 1.998 44.045 42.059 -0.020 0.000 1.354 273 L HN 0.314 nan 8.230 nan 0.000 0.415 274 P HA 0.013 nan 4.420 nan 0.000 0.266 274 P C -0.509 176.775 177.300 -0.027 0.000 1.193 274 P CA -0.344 62.741 63.100 -0.025 0.000 0.770 274 P CB 0.292 31.980 31.700 -0.020 0.000 0.836 275 L N 2.159 123.362 121.223 -0.033 0.000 2.529 275 L HA 0.023 4.364 4.340 0.003 0.000 0.287 275 L C 1.454 178.310 176.870 -0.023 0.000 1.241 275 L CA 1.019 55.841 54.840 -0.030 0.000 0.857 275 L CB -0.532 41.506 42.059 -0.035 0.000 1.113 275 L HN 0.524 nan 8.230 nan 0.000 0.504 276 T N -0.831 113.712 114.554 -0.019 0.000 2.732 276 T HA 0.139 4.491 4.350 0.003 0.000 0.287 276 T C 0.978 175.669 174.700 -0.015 0.000 0.993 276 T CA -0.179 61.911 62.100 -0.015 0.000 0.966 276 T CB 0.634 69.494 68.868 -0.012 0.000 1.047 276 T HN 0.599 nan 8.240 nan 0.000 0.527 277 E N 0.162 120.354 120.200 -0.013 0.000 2.051 277 E HA -0.158 4.194 4.350 0.003 0.000 0.192 277 E C 2.070 178.664 176.600 -0.011 0.000 0.991 277 E CA 1.488 57.881 56.400 -0.012 0.000 0.799 277 E CB -0.541 29.153 29.700 -0.010 0.000 0.748 277 E HN 0.684 nan 8.360 nan 0.000 0.449 278 E N 0.498 120.693 120.200 -0.009 0.000 2.095 278 E HA -0.288 4.064 4.350 0.003 0.000 0.212 278 E C 2.071 178.666 176.600 -0.008 0.000 1.044 278 E CA 2.052 58.447 56.400 -0.007 0.000 0.857 278 E CB -0.253 29.443 29.700 -0.006 0.000 0.764 278 E HN 0.508 nan 8.360 nan 0.000 0.462 279 E N -0.242 119.951 120.200 -0.011 0.000 2.150 279 E HA -0.133 4.218 4.350 0.003 0.000 0.193 279 E C 2.256 178.847 176.600 -0.016 0.000 0.985 279 E CA 0.378 56.771 56.400 -0.013 0.000 0.814 279 E CB -0.041 29.649 29.700 -0.016 0.000 0.752 279 E HN 0.101 nan 8.360 nan 0.000 0.466 280 R N 0.617 121.106 120.500 -0.018 0.000 2.066 280 R HA -0.113 4.228 4.340 0.003 0.000 0.232 280 R C 2.300 178.591 176.300 -0.015 0.000 1.131 280 R CA 1.028 57.116 56.100 -0.020 0.000 0.955 280 R CB -0.181 30.107 30.300 -0.020 0.000 0.851 280 R HN 0.027 nan 8.270 nan 0.000 0.432 281 V N 0.663 120.571 119.914 -0.011 0.000 2.282 281 V HA -0.294 3.828 4.120 0.003 0.000 0.249 281 V C 2.198 178.288 176.094 -0.006 0.000 1.057 281 V CA 2.446 64.741 62.300 -0.008 0.000 1.032 281 V CB -0.643 31.176 31.823 -0.006 0.000 0.645 281 V HN 0.533 nan 8.190 nan 0.000 0.447 282 T N 0.327 114.877 114.554 -0.006 0.000 2.777 282 T HA -0.165 4.187 4.350 0.003 0.000 0.266 282 T C 1.867 176.565 174.700 -0.004 0.000 1.040 282 T CA 1.641 63.739 62.100 -0.003 0.000 1.141 282 T CB -0.346 68.521 68.868 -0.002 0.000 0.868 282 T HN 0.324 nan 8.240 nan 0.000 0.444 283 L N 1.304 122.522 121.223 -0.008 0.000 2.056 283 L HA -0.000 4.341 4.340 0.003 0.000 0.207 283 L C 2.579 179.444 176.870 -0.009 0.000 1.078 283 L CA 1.804 56.638 54.840 -0.010 0.000 0.749 283 L CB -0.982 41.064 42.059 -0.021 0.000 0.901 283 L HN 0.172 nan 8.230 nan 0.000 0.433 284 Q N -0.522 119.272 119.800 -0.010 0.000 2.077 284 Q HA -0.223 4.119 4.340 0.003 0.000 0.206 284 Q C 2.160 178.158 176.000 -0.003 0.000 0.989 284 Q CA 2.680 58.479 55.803 -0.008 0.000 0.853 284 Q CB -0.315 28.418 28.738 -0.009 0.000 0.907 284 Q HN 0.606 nan 8.270 nan 0.000 0.418 285 S N -0.722 114.977 115.700 -0.002 0.000 2.399 285 S HA -0.122 4.349 4.470 0.003 0.000 0.231 285 S C 1.876 176.479 174.600 0.004 0.000 1.022 285 S CA 1.215 59.416 58.200 0.001 0.000 0.983 285 S CB -0.236 62.965 63.200 0.001 0.000 0.803 285 S HN 0.297 nan 8.310 nan 0.000 0.480 286 V N 1.885 121.801 119.914 0.004 0.000 2.427 286 V HA -0.126 3.996 4.120 0.003 0.000 0.248 286 V C 2.314 178.413 176.094 0.009 0.000 1.051 286 V CA 1.239 63.543 62.300 0.007 0.000 1.048 286 V CB -0.589 31.239 31.823 0.009 0.000 0.666 286 V HN 0.452 nan 8.190 nan 0.000 0.456 287 M N -0.587 119.017 119.600 0.007 0.000 2.229 287 M HA -0.159 4.322 4.480 0.003 0.000 0.264 287 M C 2.195 178.502 176.300 0.011 0.000 1.063 287 M CA 1.551 56.857 55.300 0.009 0.000 1.114 287 M CB -1.172 31.430 32.600 0.004 0.000 1.387 287 M HN 0.344 nan 8.290 nan 0.000 0.420 288 Q N -0.006 119.799 119.800 0.008 0.000 2.224 288 Q HA -0.083 4.259 4.340 0.003 0.000 0.203 288 Q C 1.986 177.992 176.000 0.010 0.000 0.970 288 Q CA 1.706 57.514 55.803 0.008 0.000 0.865 288 Q CB -0.039 28.702 28.738 0.005 0.000 0.922 288 Q HN 0.606 nan 8.270 nan 0.000 0.445 289 S N -0.781 114.925 115.700 0.010 0.000 2.607 289 S HA 0.067 4.539 4.470 0.003 0.000 0.224 289 S C 0.554 175.162 174.600 0.014 0.000 0.969 289 S CA -0.270 57.936 58.200 0.011 0.000 0.927 289 S CB -0.199 63.007 63.200 0.009 0.000 0.772 289 S HN 0.196 nan 8.310 nan 0.000 0.533 290 I N 2.841 123.421 120.570 0.017 0.000 2.529 290 I HA 0.279 4.451 4.170 0.003 0.000 0.284 290 I C -2.287 173.842 176.117 0.020 0.000 1.082 290 I CA -2.428 58.884 61.300 0.020 0.000 1.406 290 I CB 0.540 38.555 38.000 0.026 0.000 1.405 290 I HN 0.054 nan 8.210 nan 0.000 0.548 291 P HA 0.321 nan 4.420 nan 0.000 0.271 291 P C -0.766 176.546 177.300 0.021 0.000 1.233 291 P CA -0.220 62.891 63.100 0.019 0.000 0.764 291 P CB 0.675 32.386 31.700 0.019 0.000 0.825 292 R N 0.000 120.511 120.500 0.019 0.000 2.786 292 R HA 0.000 4.342 4.340 0.003 0.000 0.208 292 R CA 0.000 56.112 56.100 0.020 0.000 0.921 292 R CB 0.000 30.313 30.300 0.022 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535