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 2ew8_1_D DATA FIRST_RESID 3 DATA SEQUENCE QRLKDKLAVI TGGANGIGRA IAERFAVEGA DIAIADLVPA PEAEAAIRNL DATA SEQUENCE GRRVLTVKCD VSQPGDVEAF GKQVISTFGR CDILVNNAGI YPLIPFDELT DATA SEQUENCE FEQWKKTFEI NVDSGFLMAK AFVPGMKRNG WGRIINLTST TYWLKIEAYT DATA SEQUENCE HYISTKAANI GFTRALASDL GKDGITVNAI APSLVXXXXX XXXXXXXXXX DATA SEQUENCE XXXNMLQAIP RLQVPLDLTG AAAFLASDDA SFITGQTLAV DGGMVRH 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.978 176.000 -0.037 0.000 1.003 3 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 3 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 4 R N 0.413 120.893 120.500 -0.033 0.000 2.237 4 R HA 0.011 4.351 4.340 0.000 0.000 0.219 4 R C 1.111 177.353 176.300 -0.096 0.000 1.080 4 R CA 0.985 57.056 56.100 -0.048 0.000 0.995 4 R CB 0.215 30.504 30.300 -0.018 0.000 0.875 4 R HN 0.372 nan 8.270 nan 0.000 0.462 5 L N 0.731 121.886 121.223 -0.113 0.000 2.965 5 L HA 0.216 4.556 4.340 0.000 0.000 0.254 5 L C 0.267 177.053 176.870 -0.140 0.000 1.220 5 L CA -0.330 54.413 54.840 -0.162 0.000 1.023 5 L CB 0.046 41.971 42.059 -0.224 0.000 1.355 5 L HN -0.005 nan 8.230 nan 0.000 0.545 6 K N 1.627 121.957 120.400 -0.115 0.000 2.448 6 K HA -0.059 4.261 4.320 0.000 0.000 0.278 6 K C -0.050 176.476 176.600 -0.123 0.000 1.009 6 K CA 0.332 56.562 56.287 -0.096 0.000 0.995 6 K CB 0.378 32.832 32.500 -0.077 0.000 0.917 6 K HN 0.162 nan 8.250 nan 0.000 0.481 7 D N 1.783 122.127 120.400 -0.093 0.000 2.800 7 D HA -0.153 4.487 4.640 0.000 0.000 0.232 7 D C -0.891 175.332 176.300 -0.128 0.000 1.137 7 D CA 1.113 55.057 54.000 -0.094 0.000 0.718 7 D CB -0.328 40.410 40.800 -0.104 0.000 1.084 7 D HN 0.472 nan 8.370 nan 0.000 0.432 8 K N 0.499 120.821 120.400 -0.130 0.000 2.318 8 K HA 0.504 4.824 4.320 0.000 0.000 0.249 8 K C -0.223 176.301 176.600 -0.126 0.000 0.942 8 K CA -0.806 55.394 56.287 -0.146 0.000 0.808 8 K CB 2.644 35.036 32.500 -0.179 0.000 1.189 8 K HN 0.041 nan 8.250 nan 0.000 0.428 9 L N 2.181 123.323 121.223 -0.135 0.000 2.298 9 L HA 0.554 4.894 4.340 0.000 0.000 0.284 9 L C -1.009 175.740 176.870 -0.202 0.000 1.013 9 L CA -0.290 54.405 54.840 -0.242 0.000 0.824 9 L CB 1.011 42.895 42.059 -0.292 0.000 1.221 9 L HN 0.717 nan 8.230 nan 0.000 0.418 10 A N 5.542 128.257 122.820 -0.174 0.000 2.318 10 A HA 0.683 5.003 4.320 0.000 0.000 0.324 10 A C -0.924 176.601 177.584 -0.099 0.000 1.170 10 A CA -0.489 51.512 52.037 -0.059 0.000 0.810 10 A CB 1.560 20.659 19.000 0.164 0.000 1.198 10 A HN 0.485 nan 8.150 nan 0.000 0.484 11 V N 3.298 123.137 119.914 -0.124 0.000 2.427 11 V HA 0.424 4.545 4.120 0.000 0.000 0.286 11 V C -0.758 175.336 176.094 -0.000 0.000 1.034 11 V CA -0.134 62.115 62.300 -0.085 0.000 0.893 11 V CB 1.177 32.866 31.823 -0.222 0.000 0.982 11 V HN 0.696 nan 8.190 nan 0.000 0.452 12 I N 4.169 124.750 120.570 0.018 0.000 2.439 12 I HA 0.358 4.529 4.170 0.000 0.000 0.285 12 I C 0.431 176.533 176.117 -0.025 0.000 1.021 12 I CA -0.121 61.168 61.300 -0.018 0.000 1.091 12 I CB 2.191 40.152 38.000 -0.066 0.000 1.242 12 I HN 0.719 nan 8.210 nan 0.000 0.439 13 T N 1.788 116.321 114.554 -0.035 0.000 2.889 13 T HA 0.552 4.902 4.350 0.000 0.000 0.291 13 T C 0.992 175.655 174.700 -0.060 0.000 0.995 13 T CA -0.040 62.016 62.100 -0.073 0.000 1.092 13 T CB 1.292 70.122 68.868 -0.063 0.000 0.954 13 T HN 1.241 nan 8.240 nan 0.000 0.506 14 G N 1.637 110.396 108.800 -0.069 0.000 2.273 14 G HA2 -0.144 3.816 3.960 0.000 0.000 0.280 14 G HA3 -0.144 3.816 3.960 0.000 0.000 0.280 14 G C 0.771 175.649 174.900 -0.037 0.000 1.047 14 G CA 0.008 45.081 45.100 -0.044 0.000 0.869 14 G HN 1.464 nan 8.290 nan 0.000 0.502 15 G N -0.879 107.896 108.800 -0.041 0.000 3.088 15 G HA2 0.478 4.438 3.960 0.000 0.000 0.212 15 G HA3 0.478 4.438 3.960 0.000 0.000 0.212 15 G C 1.499 176.386 174.900 -0.023 0.000 1.173 15 G CA 1.401 46.478 45.100 -0.038 0.000 0.779 15 G HN 1.340 nan 8.290 nan 0.000 0.540 16 A N 0.267 123.078 122.820 -0.016 0.000 2.014 16 A HA 0.182 4.502 4.320 0.000 0.000 0.218 16 A C 1.170 178.751 177.584 -0.006 0.000 1.163 16 A CA 0.618 52.652 52.037 -0.006 0.000 0.652 16 A CB 0.035 19.032 19.000 -0.003 0.000 0.808 16 A HN 0.353 nan 8.150 nan 0.000 0.449 17 N N -3.392 115.303 118.700 -0.008 0.000 2.972 17 N HA 0.446 5.186 4.740 0.000 0.000 0.262 17 N C 0.605 176.110 175.510 -0.008 0.000 1.478 17 N CA 0.177 53.224 53.050 -0.005 0.000 0.841 17 N CB 0.625 39.114 38.487 0.004 0.000 1.512 17 N HN 0.448 nan 8.380 nan 0.000 0.548 18 G N 0.873 109.670 108.800 -0.005 0.000 2.627 18 G HA2 -0.333 3.628 3.960 0.000 0.000 0.312 18 G HA3 -0.333 3.628 3.960 0.000 0.000 0.312 18 G C 1.068 175.952 174.900 -0.027 0.000 1.299 18 G CA 0.718 45.812 45.100 -0.009 0.000 0.989 18 G HN 0.566 nan 8.290 nan 0.000 0.547 19 I N 1.672 122.222 120.570 -0.033 0.000 2.208 19 I HA -0.148 4.022 4.170 0.000 0.000 0.245 19 I C 3.151 179.224 176.117 -0.073 0.000 1.097 19 I CA 1.948 63.217 61.300 -0.051 0.000 1.363 19 I CB -0.961 37.008 38.000 -0.051 0.000 1.051 19 I HN 0.662 nan 8.210 nan 0.000 0.413 20 G N 0.766 109.529 108.800 -0.061 0.000 2.491 20 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 20 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 20 G C 1.776 176.622 174.900 -0.091 0.000 1.180 20 G CA 1.008 46.061 45.100 -0.078 0.000 0.774 20 G HN 0.309 nan 8.290 nan 0.000 0.562 21 R N 0.636 121.101 120.500 -0.060 0.000 2.081 21 R HA 0.015 4.355 4.340 0.000 0.000 0.235 21 R C 2.873 179.133 176.300 -0.067 0.000 1.131 21 R CA 1.531 57.600 56.100 -0.051 0.000 0.960 21 R CB -0.445 29.839 30.300 -0.027 0.000 0.856 21 R HN 0.297 nan 8.270 nan 0.000 0.436 22 A N 1.146 123.926 122.820 -0.068 0.000 1.908 22 A HA -0.154 4.167 4.320 0.000 0.000 0.218 22 A C 2.163 179.676 177.584 -0.118 0.000 1.181 22 A CA 1.501 53.497 52.037 -0.068 0.000 0.627 22 A CB -0.492 18.476 19.000 -0.053 0.000 0.818 22 A HN 0.378 nan 8.150 nan 0.000 0.445 23 I N -0.409 120.041 120.570 -0.201 0.000 2.202 23 I HA -0.263 3.907 4.170 0.000 0.000 0.242 23 I C 3.006 178.820 176.117 -0.505 0.000 1.091 23 I CA 0.974 62.025 61.300 -0.415 0.000 1.368 23 I CB -0.402 37.288 38.000 -0.517 0.000 1.058 23 I HN 0.364 nan 8.210 nan 0.000 0.410 24 A N 0.541 123.176 122.820 -0.308 0.000 1.883 24 A HA -0.262 4.058 4.320 0.000 0.000 0.217 24 A C 2.222 179.781 177.584 -0.041 0.000 1.186 24 A CA 1.953 53.894 52.037 -0.160 0.000 0.624 24 A CB -0.656 18.295 19.000 -0.081 0.000 0.822 24 A HN 0.458 nan 8.150 nan 0.000 0.444 25 E N -1.237 118.941 120.200 -0.038 0.000 2.072 25 E HA -0.204 4.146 4.350 0.000 0.000 0.191 25 E C 2.310 178.940 176.600 0.050 0.000 0.985 25 E CA 1.187 57.595 56.400 0.012 0.000 0.801 25 E CB -0.117 29.585 29.700 0.002 0.000 0.750 25 E HN 0.483 nan 8.360 nan 0.000 0.452 26 R N 0.603 121.129 120.500 0.043 0.000 2.096 26 R HA -0.134 4.207 4.340 0.000 0.000 0.235 26 R C 1.866 178.328 176.300 0.271 0.000 1.127 26 R CA 1.317 57.490 56.100 0.121 0.000 0.968 26 R CB -0.583 29.782 30.300 0.108 0.000 0.861 26 R HN 0.083 nan 8.270 nan 0.000 0.440 27 F N 0.489 120.443 119.950 0.007 0.000 2.171 27 F HA 0.059 4.586 4.527 0.000 0.000 0.300 27 F C 2.327 178.123 175.800 -0.006 0.000 1.090 27 F CA 0.800 58.801 58.000 0.002 0.000 1.293 27 F CB -1.260 37.735 39.000 -0.008 0.000 1.013 27 F HN 0.219 nan 8.300 nan 0.000 0.486 28 A N -0.207 122.727 122.820 0.189 0.000 1.902 28 A HA -0.110 4.210 4.320 0.000 0.000 0.217 28 A C 2.451 180.077 177.584 0.071 0.000 1.181 28 A CA 1.696 53.790 52.037 0.095 0.000 0.623 28 A CB -1.182 17.860 19.000 0.070 0.000 0.818 28 A HN 0.152 nan 8.150 nan 0.000 0.443 29 V N 0.647 120.610 119.914 0.081 0.000 2.469 29 V HA -0.199 3.921 4.120 0.000 0.000 0.251 29 V C 2.100 178.224 176.094 0.049 0.000 1.064 29 V CA 1.973 64.309 62.300 0.059 0.000 1.066 29 V CB -0.677 31.184 31.823 0.063 0.000 0.667 29 V HN 0.536 nan 8.190 nan 0.000 0.461 30 E N -0.198 120.038 120.200 0.060 0.000 2.511 30 E HA 0.079 4.429 4.350 0.000 0.000 0.196 30 E C 1.764 178.357 176.600 -0.012 0.000 1.066 30 E CA 0.849 57.261 56.400 0.020 0.000 0.871 30 E CB 0.133 29.834 29.700 0.001 0.000 0.863 30 E HN 0.700 nan 8.360 nan 0.000 0.520 31 G N 0.658 109.458 108.800 0.001 0.000 2.179 31 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 31 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 31 G C 0.384 175.268 174.900 -0.028 0.000 0.990 31 G CA 0.050 45.141 45.100 -0.015 0.000 0.646 31 G HN 0.497 nan 8.290 nan 0.000 0.517 32 A N -0.036 122.770 122.820 -0.024 0.000 2.293 32 A HA 0.681 5.002 4.320 0.000 0.000 0.302 32 A C 0.001 177.574 177.584 -0.018 0.000 1.119 32 A CA -0.267 51.745 52.037 -0.042 0.000 0.823 32 A CB 0.728 19.689 19.000 -0.065 0.000 1.097 32 A HN 0.175 nan 8.150 nan 0.000 0.491 33 D N 0.352 120.718 120.400 -0.057 0.000 2.312 33 D HA 0.481 5.122 4.640 0.000 0.000 0.248 33 D C -0.291 175.911 176.300 -0.164 0.000 1.086 33 D CA 0.245 54.206 54.000 -0.066 0.000 0.948 33 D CB 1.156 41.936 40.800 -0.034 0.000 1.162 33 D HN 0.215 nan 8.370 nan 0.000 0.446 34 I N 0.367 120.851 120.570 -0.143 0.000 2.608 34 I HA 0.482 4.652 4.170 0.000 0.000 0.295 34 I C -0.297 175.725 176.117 -0.158 0.000 1.049 34 I CA -0.985 60.235 61.300 -0.134 0.000 1.063 34 I CB 1.333 39.328 38.000 -0.008 0.000 1.248 34 I HN 0.278 nan 8.210 nan 0.000 0.424 35 A N 7.299 130.036 122.820 -0.137 0.000 2.332 35 A HA 0.804 5.124 4.320 0.000 0.000 0.300 35 A C -0.757 176.931 177.584 0.174 0.000 1.153 35 A CA -0.418 51.634 52.037 0.026 0.000 0.764 35 A CB 0.825 19.776 19.000 -0.082 0.000 1.174 35 A HN 0.608 nan 8.150 nan 0.000 0.467 36 I N 2.213 122.913 120.570 0.217 0.000 2.377 36 I HA 0.557 4.728 4.170 0.000 0.000 0.293 36 I C 0.483 176.676 176.117 0.125 0.000 0.987 36 I CA -0.408 60.978 61.300 0.143 0.000 1.185 36 I CB 2.036 40.079 38.000 0.072 0.000 1.341 36 I HN 0.696 nan 8.210 nan 0.000 0.455 37 A N 5.232 127.976 122.820 -0.126 0.000 2.287 37 A HA 0.730 5.050 4.320 0.000 0.000 0.317 37 A C -0.954 176.492 177.584 -0.230 0.000 1.220 37 A CA -0.264 51.493 52.037 -0.466 0.000 0.835 37 A CB 0.899 19.213 19.000 -1.143 0.000 1.180 37 A HN 0.691 nan 8.150 nan 0.000 0.500 38 D N 1.387 121.698 120.400 -0.147 0.000 2.653 38 D HA 0.235 4.875 4.640 0.000 0.000 0.258 38 D C 0.229 176.495 176.300 -0.056 0.000 1.252 38 D CA -0.541 53.408 54.000 -0.086 0.000 0.777 38 D CB 1.398 42.169 40.800 -0.048 0.000 1.339 38 D HN 0.194 nan 8.370 nan 0.000 0.422 39 L N 1.131 122.328 121.223 -0.043 0.000 2.109 39 L HA 0.103 4.443 4.340 0.000 0.000 0.207 39 L C 0.835 177.696 176.870 -0.015 0.000 1.086 39 L CA 1.339 56.162 54.840 -0.029 0.000 0.760 39 L CB -0.052 41.990 42.059 -0.028 0.000 0.910 39 L HN 0.441 nan 8.230 nan 0.000 0.437 40 V N -4.368 115.539 119.914 -0.012 0.000 2.850 40 V HA 0.607 4.727 4.120 0.000 0.000 0.315 40 V C -2.390 173.707 176.094 0.004 0.000 1.064 40 V CA -2.243 60.055 62.300 -0.003 0.000 0.979 40 V CB 0.666 32.486 31.823 -0.004 0.000 1.039 40 V HN -0.084 nan 8.190 nan 0.000 0.452 41 P HA 0.429 nan 4.420 nan 0.000 0.271 41 P C -0.431 176.880 177.300 0.017 0.000 1.233 41 P CA -0.016 63.095 63.100 0.019 0.000 0.789 41 P CB 0.689 32.400 31.700 0.019 0.000 0.951 42 A N 2.360 125.195 122.820 0.025 0.000 3.105 42 A HA 0.305 4.625 4.320 0.000 0.000 0.297 42 A C -1.473 176.126 177.584 0.025 0.000 0.977 42 A CA -0.878 51.172 52.037 0.022 0.000 1.020 42 A CB -0.117 18.898 19.000 0.025 0.000 1.098 42 A HN 0.368 nan 8.150 nan 0.000 0.497 43 P HA -0.189 nan 4.420 nan 0.000 0.216 43 P C 0.744 178.056 177.300 0.019 0.000 1.150 43 P CA 1.457 64.570 63.100 0.022 0.000 0.837 43 P CB 0.453 32.163 31.700 0.018 0.000 0.786 44 E N 0.755 120.964 120.200 0.016 0.000 2.047 44 E HA -0.075 4.275 4.350 0.000 0.000 0.191 44 E C 2.409 179.018 176.600 0.015 0.000 0.987 44 E CA 1.590 57.998 56.400 0.014 0.000 0.799 44 E CB -1.422 28.284 29.700 0.010 0.000 0.752 44 E HN 0.205 nan 8.360 nan 0.000 0.449 45 A N 1.218 124.047 122.820 0.015 0.000 1.902 45 A HA -0.252 4.068 4.320 0.000 0.000 0.217 45 A C 2.040 179.639 177.584 0.025 0.000 1.181 45 A CA 1.715 53.762 52.037 0.016 0.000 0.623 45 A CB -0.533 18.474 19.000 0.012 0.000 0.818 45 A HN 0.215 nan 8.150 nan 0.000 0.443 46 E N -0.333 119.885 120.200 0.031 0.000 2.085 46 E HA -0.153 4.197 4.350 0.000 0.000 0.194 46 E C 2.345 178.966 176.600 0.035 0.000 0.994 46 E CA 0.989 57.413 56.400 0.040 0.000 0.801 46 E CB -0.294 29.432 29.700 0.044 0.000 0.743 46 E HN 0.627 nan 8.360 nan 0.000 0.453 47 A N 1.494 124.330 122.820 0.028 0.000 1.902 47 A HA -0.110 4.210 4.320 0.000 0.000 0.217 47 A C 2.394 179.992 177.584 0.023 0.000 1.181 47 A CA 1.715 53.766 52.037 0.024 0.000 0.623 47 A CB -0.594 18.418 19.000 0.019 0.000 0.818 47 A HN 0.295 nan 8.150 nan 0.000 0.443 48 A N -0.174 122.659 122.820 0.022 0.000 1.930 48 A HA -0.045 4.275 4.320 0.000 0.000 0.217 48 A C 2.112 179.711 177.584 0.026 0.000 1.175 48 A CA 1.489 53.538 52.037 0.021 0.000 0.627 48 A CB -0.563 18.447 19.000 0.017 0.000 0.815 48 A HN 0.504 nan 8.150 nan 0.000 0.443 49 I N -1.022 119.567 120.570 0.030 0.000 2.286 49 I HA -0.224 3.946 4.170 0.000 0.000 0.245 49 I C 2.719 178.859 176.117 0.039 0.000 1.104 49 I CA 1.140 62.463 61.300 0.037 0.000 1.397 49 I CB -0.344 37.682 38.000 0.043 0.000 1.072 49 I HN 0.272 nan 8.210 nan 0.000 0.417 50 R N 0.607 121.130 120.500 0.038 0.000 2.096 50 R HA -0.183 4.157 4.340 0.000 0.000 0.235 50 R C 2.039 178.357 176.300 0.029 0.000 1.127 50 R CA 1.683 57.805 56.100 0.037 0.000 0.968 50 R CB -0.581 29.740 30.300 0.034 0.000 0.861 50 R HN 0.332 nan 8.270 nan 0.000 0.440 51 N N 1.032 119.748 118.700 0.026 0.000 2.364 51 N HA -0.116 4.625 4.740 0.000 0.000 0.183 51 N C 1.191 176.714 175.510 0.021 0.000 1.022 51 N CA 0.873 53.935 53.050 0.021 0.000 0.883 51 N CB 0.019 38.517 38.487 0.019 0.000 0.965 51 N HN 0.171 nan 8.380 nan 0.000 0.438 52 L N -1.066 120.172 121.223 0.025 0.000 2.591 52 L HA 0.286 4.626 4.340 0.000 0.000 0.228 52 L C 1.111 177.996 176.870 0.025 0.000 1.133 52 L CA 0.274 55.129 54.840 0.025 0.000 0.880 52 L CB -0.300 41.776 42.059 0.030 0.000 1.033 52 L HN 0.309 nan 8.230 nan 0.000 0.450 53 G N 0.579 109.395 108.800 0.026 0.000 2.176 53 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 53 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 53 G C 0.199 175.118 174.900 0.032 0.000 1.024 53 G CA -0.109 45.007 45.100 0.026 0.000 0.755 53 G HN 0.226 nan 8.290 nan 0.000 0.507 54 R N -0.577 119.947 120.500 0.040 0.000 2.758 54 R HA 0.586 4.926 4.340 0.000 0.000 0.265 54 R C 0.575 176.920 176.300 0.075 0.000 1.016 54 R CA -0.911 55.220 56.100 0.052 0.000 1.040 54 R CB 0.858 31.186 30.300 0.046 0.000 1.152 54 R HN 0.322 nan 8.270 nan 0.000 0.503 55 R N 0.216 120.784 120.500 0.113 0.000 2.357 55 R HA 0.441 4.782 4.340 0.000 0.000 0.296 55 R C -0.405 176.020 176.300 0.209 0.000 1.052 55 R CA -0.488 55.721 56.100 0.181 0.000 0.988 55 R CB 1.294 31.771 30.300 0.295 0.000 1.025 55 R HN 0.249 nan 8.270 nan 0.000 0.469 56 V N 4.808 124.847 119.914 0.209 0.000 2.808 56 V HA 0.530 4.651 4.120 0.000 0.000 0.308 56 V C -1.831 174.405 176.094 0.237 0.000 1.099 56 V CA -0.934 61.483 62.300 0.194 0.000 0.920 56 V CB 2.068 33.956 31.823 0.108 0.000 1.014 56 V HN 0.568 nan 8.190 nan 0.000 0.425 57 L N 5.503 126.892 121.223 0.277 0.000 2.410 57 L HA 0.892 5.232 4.340 0.000 0.000 0.270 57 L C -0.419 176.580 176.870 0.215 0.000 0.983 57 L CA 0.432 55.426 54.840 0.257 0.000 0.822 57 L CB 2.389 44.676 42.059 0.380 0.000 1.285 57 L HN 0.758 nan 8.230 nan 0.000 0.409 58 T N 4.176 118.834 114.554 0.173 0.000 2.841 58 T HA 0.761 5.112 4.350 0.000 0.000 0.283 58 T C -1.106 173.699 174.700 0.175 0.000 1.000 58 T CA -0.432 61.765 62.100 0.162 0.000 0.977 58 T CB 1.693 70.621 68.868 0.100 0.000 0.979 58 T HN 0.387 nan 8.240 nan 0.000 0.446 59 V N 3.261 123.301 119.914 0.210 0.000 2.638 59 V HA 0.442 4.562 4.120 0.000 0.000 0.306 59 V C 0.084 176.240 176.094 0.104 0.000 1.052 59 V CA -1.188 61.236 62.300 0.205 0.000 0.885 59 V CB 2.020 34.088 31.823 0.409 0.000 0.999 59 V HN 0.793 nan 8.190 nan 0.000 0.424 60 K N 3.290 123.735 120.400 0.076 0.000 2.412 60 K HA 0.400 4.720 4.320 0.000 0.000 0.284 60 K C -0.730 175.885 176.600 0.024 0.000 1.046 60 K CA 0.136 56.444 56.287 0.034 0.000 0.999 60 K CB 0.321 32.841 32.500 0.033 0.000 0.941 60 K HN 0.840 nan 8.250 nan 0.000 0.474 61 C N 4.383 123.669 119.300 -0.025 0.000 3.113 61 C HA 0.243 4.703 4.460 0.000 0.000 0.376 61 C C -1.695 173.253 174.990 -0.069 0.000 1.077 61 C CA -0.910 58.080 59.018 -0.048 0.000 1.253 61 C CB 1.359 29.029 27.740 -0.117 0.000 1.637 61 C HN 0.974 nan 8.230 nan 0.000 0.535 62 D N 3.340 123.714 120.400 -0.044 0.000 2.456 62 D HA 0.246 4.886 4.640 0.000 0.000 0.219 62 D C 1.371 177.641 176.300 -0.051 0.000 1.126 62 D CA -0.072 53.903 54.000 -0.043 0.000 0.890 62 D CB 1.353 42.139 40.800 -0.024 0.000 1.025 62 D HN 0.761 nan 8.370 nan 0.000 0.511 63 V N 2.153 122.022 119.914 -0.076 0.000 3.186 63 V HA -0.146 3.974 4.120 0.000 0.000 0.270 63 V C 1.611 177.682 176.094 -0.038 0.000 1.149 63 V CA 1.750 64.006 62.300 -0.074 0.000 1.160 63 V CB -1.092 30.674 31.823 -0.096 0.000 0.758 63 V HN 0.497 nan 8.190 nan 0.000 0.516 64 S N -1.216 114.466 115.700 -0.030 0.000 2.528 64 S HA 0.119 4.589 4.470 0.000 0.000 0.219 64 S C 0.947 175.546 174.600 -0.002 0.000 0.985 64 S CA -0.184 58.006 58.200 -0.017 0.000 0.914 64 S CB -0.298 62.889 63.200 -0.022 0.000 0.776 64 S HN 0.637 nan 8.310 nan 0.000 0.526 65 Q N 2.332 122.130 119.800 -0.004 0.000 2.331 65 Q HA 0.335 4.675 4.340 0.000 0.000 0.257 65 Q C -1.893 174.116 176.000 0.015 0.000 0.957 65 Q CA -2.616 53.191 55.803 0.007 0.000 0.923 65 Q CB 1.295 30.035 28.738 0.004 0.000 1.212 65 Q HN 0.220 nan 8.270 nan 0.000 0.443 66 P HA -0.214 nan 4.420 nan 0.000 0.216 66 P C 1.090 178.402 177.300 0.020 0.000 1.150 66 P CA 1.602 64.718 63.100 0.027 0.000 0.843 66 P CB 0.250 31.974 31.700 0.040 0.000 0.787 67 G N 0.174 108.987 108.800 0.020 0.000 2.421 67 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 67 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 67 G C 1.181 176.100 174.900 0.031 0.000 1.171 67 G CA 1.113 46.225 45.100 0.021 0.000 0.775 67 G HN 0.185 nan 8.290 nan 0.000 0.543 68 D N -0.018 120.401 120.400 0.032 0.000 2.084 68 D HA -0.076 4.564 4.640 0.000 0.000 0.194 68 D C 2.781 179.131 176.300 0.083 0.000 0.990 68 D CA 0.856 54.885 54.000 0.048 0.000 0.826 68 D CB -0.405 40.408 40.800 0.021 0.000 0.971 68 D HN 0.170 nan 8.370 nan 0.000 0.453 69 V N 0.731 120.680 119.914 0.057 0.000 2.332 69 V HA -0.242 3.878 4.120 0.000 0.000 0.248 69 V C 2.347 178.494 176.094 0.088 0.000 1.055 69 V CA 1.837 64.190 62.300 0.088 0.000 1.038 69 V CB -0.504 31.336 31.823 0.029 0.000 0.651 69 V HN 0.253 nan 8.190 nan 0.000 0.450 70 E N 0.261 120.476 120.200 0.025 0.000 2.051 70 E HA -0.243 4.108 4.350 0.000 0.000 0.192 70 E C 2.258 178.863 176.600 0.009 0.000 0.991 70 E CA 1.446 57.837 56.400 -0.016 0.000 0.799 70 E CB -0.238 29.453 29.700 -0.016 0.000 0.748 70 E HN 0.568 nan 8.360 nan 0.000 0.449 71 A N 0.503 123.355 122.820 0.054 0.000 1.933 71 A HA -0.174 4.146 4.320 0.000 0.000 0.218 71 A C 1.982 179.631 177.584 0.108 0.000 1.175 71 A CA 1.262 53.338 52.037 0.065 0.000 0.628 71 A CB -0.839 18.206 19.000 0.074 0.000 0.814 71 A HN 0.512 nan 8.150 nan 0.000 0.444 72 F N 1.248 121.210 119.950 0.019 0.000 2.134 72 F HA -0.014 4.513 4.527 0.000 0.000 0.299 72 F C 2.268 178.123 175.800 0.092 0.000 1.097 72 F CA 1.413 59.456 58.000 0.072 0.000 1.264 72 F CB -0.753 38.302 39.000 0.093 0.000 1.001 72 F HN 0.193 nan 8.300 nan 0.000 0.479 73 G N 0.364 109.135 108.800 -0.048 0.000 2.459 73 G HA2 -0.289 3.672 3.960 0.000 0.000 0.217 73 G HA3 -0.289 3.672 3.960 0.000 0.000 0.217 73 G C 1.756 176.554 174.900 -0.170 0.000 1.183 73 G CA 0.989 45.903 45.100 -0.311 0.000 0.776 73 G HN 0.366 nan 8.290 nan 0.000 0.552 74 K N -0.079 120.259 120.400 -0.103 0.000 2.063 74 K HA -0.135 4.186 4.320 0.000 0.000 0.208 74 K C 2.573 179.147 176.600 -0.043 0.000 1.048 74 K CA 1.442 57.696 56.287 -0.056 0.000 0.928 74 K CB -0.194 32.285 32.500 -0.034 0.000 0.713 74 K HN 0.426 nan 8.250 nan 0.000 0.442 75 Q N 0.841 120.605 119.800 -0.059 0.000 2.079 75 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 75 Q C 2.031 177.999 176.000 -0.054 0.000 0.974 75 Q CA 1.275 57.046 55.803 -0.054 0.000 0.840 75 Q CB 0.155 28.872 28.738 -0.035 0.000 0.898 75 Q HN 0.102 nan 8.270 nan 0.000 0.430 76 V N 1.020 120.867 119.914 -0.112 0.000 2.295 76 V HA -0.265 3.856 4.120 0.000 0.000 0.246 76 V C 2.332 178.536 176.094 0.183 0.000 1.049 76 V CA 1.263 63.588 62.300 0.042 0.000 1.024 76 V CB -0.457 31.332 31.823 -0.056 0.000 0.648 76 V HN 0.440 nan 8.190 nan 0.000 0.447 77 I N 0.086 120.735 120.570 0.131 0.000 2.226 77 I HA -0.176 3.995 4.170 0.000 0.000 0.245 77 I C 2.584 178.741 176.117 0.067 0.000 1.100 77 I CA 1.627 63.000 61.300 0.123 0.000 1.374 77 I CB -1.362 36.686 38.000 0.080 0.000 1.057 77 I HN 0.292 nan 8.210 nan 0.000 0.413 78 S N 0.444 116.155 115.700 0.018 0.000 2.356 78 S HA -0.151 4.319 4.470 0.000 0.000 0.223 78 S C 2.031 176.592 174.600 -0.065 0.000 1.032 78 S CA 1.926 60.114 58.200 -0.019 0.000 1.005 78 S CB -0.364 62.817 63.200 -0.031 0.000 0.867 78 S HN 0.483 nan 8.310 nan 0.000 0.449 79 T N 0.917 115.405 114.554 -0.110 0.000 2.821 79 T HA 0.023 4.373 4.350 0.000 0.000 0.267 79 T C 0.977 175.348 174.700 -0.548 0.000 1.046 79 T CA 1.174 63.067 62.100 -0.344 0.000 1.139 79 T CB -0.246 68.352 68.868 -0.450 0.000 0.871 79 T HN 0.419 nan 8.240 nan 0.000 0.454 80 F N -0.668 119.271 119.950 -0.018 0.000 2.728 80 F HA 0.439 4.967 4.527 0.000 0.000 0.314 80 F C 1.937 177.731 175.800 -0.009 0.000 1.094 80 F CA 0.012 58.002 58.000 -0.015 0.000 1.217 80 F CB 0.404 39.390 39.000 -0.022 0.000 1.056 80 F HN 0.249 nan 8.300 nan 0.000 0.577 81 G N 1.528 110.409 108.800 0.135 0.000 2.284 81 G HA2 -0.297 3.663 3.960 0.000 0.000 0.247 81 G HA3 -0.297 3.663 3.960 0.000 0.000 0.247 81 G C 0.431 175.394 174.900 0.106 0.000 1.012 81 G CA 0.308 45.462 45.100 0.090 0.000 0.618 81 G HN 0.560 nan 8.290 nan 0.000 0.521 82 R N -2.114 118.471 120.500 0.142 0.000 2.780 82 R HA 0.584 4.925 4.340 0.000 0.000 0.280 82 R C -1.399 174.948 176.300 0.079 0.000 1.016 82 R CA -0.395 55.777 56.100 0.119 0.000 0.854 82 R CB 0.480 30.831 30.300 0.086 0.000 1.293 82 R HN 0.899 nan 8.270 nan 0.000 0.483 83 C N 1.515 120.853 119.300 0.064 0.000 2.346 83 C HA 0.519 4.979 4.460 0.000 0.000 0.326 83 C C 0.010 175.001 174.990 0.002 0.000 1.224 83 C CA -0.413 58.553 59.018 -0.087 0.000 1.408 83 C CB 0.952 28.479 27.740 -0.355 0.000 2.089 83 C HN 0.901 nan 8.230 nan 0.000 0.456 84 D N 3.267 123.675 120.400 0.014 0.000 2.338 84 D HA 0.210 4.850 4.640 0.000 0.000 0.208 84 D C 0.128 176.545 176.300 0.195 0.000 0.997 84 D CA 0.995 55.104 54.000 0.181 0.000 0.880 84 D CB 0.580 41.483 40.800 0.173 0.000 0.980 84 D HN 0.584 nan 8.370 nan 0.000 0.509 85 I N 1.400 122.002 120.570 0.054 0.000 2.499 85 I HA 0.230 4.401 4.170 0.000 0.000 0.288 85 I C -1.303 174.805 176.117 -0.015 0.000 1.048 85 I CA -0.976 60.349 61.300 0.042 0.000 1.062 85 I CB 2.876 40.913 38.000 0.061 0.000 1.238 85 I HN -0.228 nan 8.210 nan 0.000 0.426 86 L N 8.203 129.429 121.223 0.006 0.000 2.343 86 L HA 0.587 4.927 4.340 0.000 0.000 0.278 86 L C -1.099 175.811 176.870 0.066 0.000 0.996 86 L CA -0.418 54.425 54.840 0.004 0.000 0.831 86 L CB 1.678 43.764 42.059 0.044 0.000 1.232 86 L HN 0.326 nan 8.230 nan 0.000 0.413 87 V N 5.154 125.107 119.914 0.065 0.000 2.311 87 V HA 0.346 4.466 4.120 0.000 0.000 0.275 87 V C 0.148 176.264 176.094 0.036 0.000 1.022 87 V CA -0.444 61.889 62.300 0.055 0.000 0.830 87 V CB 0.840 32.670 31.823 0.012 0.000 1.012 87 V HN 0.779 nan 8.190 nan 0.000 0.452 88 N N 3.934 122.666 118.700 0.052 0.000 2.663 88 N HA 0.107 4.847 4.740 0.000 0.000 0.250 88 N C 0.993 176.509 175.510 0.009 0.000 1.129 88 N CA -0.193 52.882 53.050 0.042 0.000 0.995 88 N CB 0.220 38.752 38.487 0.075 0.000 1.324 88 N HN 0.697 nan 8.380 nan 0.000 0.512 89 N N 1.862 120.556 118.700 -0.009 0.000 2.454 89 N HA 0.081 4.822 4.740 0.000 0.000 0.177 89 N C 0.191 175.694 175.510 -0.012 0.000 1.049 89 N CA -0.109 52.929 53.050 -0.020 0.000 0.887 89 N CB 0.311 38.775 38.487 -0.039 0.000 1.095 89 N HN 0.408 nan 8.380 nan 0.000 0.446 90 A N -0.245 122.564 122.820 -0.018 0.000 2.587 90 A HA 0.476 4.796 4.320 0.000 0.000 0.235 90 A C 0.642 178.226 177.584 0.001 0.000 1.044 90 A CA 0.838 52.866 52.037 -0.015 0.000 0.754 90 A CB -0.685 18.293 19.000 -0.038 0.000 0.968 90 A HN 0.535 nan 8.150 nan 0.000 0.509 91 G N 0.484 109.304 108.800 0.034 0.000 2.377 91 G HA2 0.537 4.497 3.960 0.000 0.000 0.297 91 G HA3 0.537 4.497 3.960 0.000 0.000 0.297 91 G C -0.845 174.132 174.900 0.128 0.000 1.547 91 G CA -0.217 44.925 45.100 0.071 0.000 0.833 91 G HN 1.663 nan 8.290 nan 0.000 0.583 92 I N -1.793 118.850 120.570 0.122 0.000 2.957 92 I HA 0.894 5.064 4.170 0.000 0.000 0.310 92 I C -0.628 175.546 176.117 0.096 0.000 1.063 92 I CA -1.614 59.691 61.300 0.008 0.000 1.033 92 I CB 2.541 40.497 38.000 -0.073 0.000 1.230 92 I HN 0.739 nan 8.210 nan 0.000 0.447 93 Y N 0.820 121.045 120.300 -0.126 0.000 2.721 93 Y HA 0.554 5.105 4.550 0.000 0.000 0.284 93 Y C -2.950 172.902 175.900 -0.079 0.000 0.976 93 Y CA -2.250 55.614 58.100 -0.393 0.000 1.142 93 Y CB -1.000 36.909 38.460 -0.918 0.000 1.168 93 Y HN 0.371 nan 8.280 nan 0.000 0.615 94 P HA 0.183 nan 4.420 nan 0.000 0.275 94 P C -0.380 177.046 177.300 0.209 0.000 1.227 94 P CA -0.217 62.916 63.100 0.055 0.000 0.781 94 P CB 2.695 34.407 31.700 0.019 0.000 0.906 95 L N 4.404 125.654 121.223 0.045 0.000 2.319 95 L HA 0.412 4.752 4.340 0.000 0.000 0.280 95 L C -0.508 176.308 176.870 -0.090 0.000 1.099 95 L CA -0.238 54.471 54.840 -0.219 0.000 0.828 95 L CB -0.144 41.767 42.059 -0.247 0.000 1.150 95 L HN 0.282 nan 8.230 nan 0.000 0.442 96 I N 6.413 126.959 120.570 -0.040 0.000 2.563 96 I HA 0.321 4.492 4.170 0.000 0.000 0.285 96 I C -2.323 173.801 176.117 0.011 0.000 1.123 96 I CA -1.832 59.444 61.300 -0.040 0.000 1.059 96 I CB 1.810 39.713 38.000 -0.162 0.000 1.229 96 I HN 0.462 nan 8.210 nan 0.000 0.442 97 P HA -0.023 nan 4.420 nan 0.000 0.266 97 P C 0.532 177.892 177.300 0.101 0.000 1.193 97 P CA 0.044 63.177 63.100 0.055 0.000 0.770 97 P CB 0.580 32.296 31.700 0.026 0.000 0.836 98 F N 3.787 123.759 119.950 0.037 0.000 2.095 98 F HA -0.259 4.269 4.527 0.000 0.000 0.298 98 F C 1.572 177.383 175.800 0.017 0.000 1.104 98 F CA 2.394 60.422 58.000 0.047 0.000 1.232 98 F CB -0.670 38.361 39.000 0.052 0.000 0.987 98 F HN 0.352 nan 8.300 nan 0.000 0.475 99 D N -0.914 119.470 120.400 -0.028 0.000 2.378 99 D HA -0.164 4.476 4.640 0.000 0.000 0.222 99 D C 1.421 177.629 176.300 -0.155 0.000 0.980 99 D CA 1.298 55.222 54.000 -0.127 0.000 0.907 99 D CB -0.722 40.079 40.800 0.002 0.000 0.899 99 D HN 0.535 nan 8.370 nan 0.000 0.527 100 E N -0.940 119.182 120.200 -0.130 0.000 2.473 100 E HA 0.125 4.475 4.350 0.000 0.000 0.204 100 E C 0.004 176.522 176.600 -0.137 0.000 0.994 100 E CA -0.516 55.819 56.400 -0.109 0.000 0.945 100 E CB 0.446 30.106 29.700 -0.066 0.000 0.990 100 E HN 0.159 nan 8.360 nan 0.000 0.493 101 L N 2.819 123.928 121.223 -0.190 0.000 2.418 101 L HA 0.077 4.417 4.340 0.000 0.000 0.274 101 L C 0.260 177.038 176.870 -0.154 0.000 1.135 101 L CA 0.399 55.137 54.840 -0.170 0.000 0.870 101 L CB 0.409 42.390 42.059 -0.130 0.000 1.154 101 L HN -0.047 nan 8.230 nan 0.000 0.462 102 T N 1.436 115.951 114.554 -0.065 0.000 2.927 102 T HA 0.237 4.587 4.350 0.000 0.000 0.281 102 T C 0.891 175.657 174.700 0.110 0.000 0.998 102 T CA -0.418 61.679 62.100 -0.005 0.000 1.019 102 T CB 0.615 69.486 68.868 0.006 0.000 1.061 102 T HN 0.449 nan 8.240 nan 0.000 0.518 103 F N 1.300 121.236 119.950 -0.023 0.000 2.216 103 F HA 0.053 4.581 4.527 0.000 0.000 0.300 103 F C 1.989 177.875 175.800 0.143 0.000 1.085 103 F CA 1.350 59.374 58.000 0.040 0.000 1.326 103 F CB -0.584 38.404 39.000 -0.020 0.000 1.027 103 F HN 0.657 nan 8.300 nan 0.000 0.497 104 E N 0.240 120.454 120.200 0.024 0.000 2.051 104 E HA -0.211 4.139 4.350 0.000 0.000 0.192 104 E C 2.224 178.796 176.600 -0.048 0.000 0.991 104 E CA 1.621 57.980 56.400 -0.068 0.000 0.799 104 E CB -0.516 29.181 29.700 -0.004 0.000 0.748 104 E HN 0.531 nan 8.360 nan 0.000 0.449 105 Q N -0.540 119.264 119.800 0.006 0.000 2.079 105 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 105 Q C 1.958 178.008 176.000 0.083 0.000 0.974 105 Q CA 1.220 57.027 55.803 0.005 0.000 0.840 105 Q CB -0.355 28.355 28.738 -0.047 0.000 0.898 105 Q HN 0.479 nan 8.270 nan 0.000 0.430 106 W N 2.044 123.315 121.300 -0.048 0.000 2.335 106 W HA -0.243 4.417 4.660 0.000 0.000 0.311 106 W C 1.696 178.274 176.519 0.099 0.000 1.213 106 W CA 1.554 58.954 57.345 0.093 0.000 1.274 106 W CB -0.141 29.388 29.460 0.115 0.000 1.148 106 W HN 0.008 nan 8.180 nan 0.000 0.498 107 K N 1.211 121.600 120.400 -0.018 0.000 2.026 107 K HA -0.226 4.095 4.320 0.000 0.000 0.208 107 K C 2.069 178.620 176.600 -0.082 0.000 1.048 107 K CA 2.197 58.369 56.287 -0.190 0.000 0.929 107 K CB -0.674 31.573 32.500 -0.422 0.000 0.713 107 K HN -0.071 nan 8.250 nan 0.000 0.439 108 K N -0.125 120.240 120.400 -0.058 0.000 2.063 108 K HA -0.087 4.234 4.320 0.000 0.000 0.208 108 K C 1.745 178.335 176.600 -0.017 0.000 1.048 108 K CA 2.256 58.523 56.287 -0.033 0.000 0.928 108 K CB -0.790 31.694 32.500 -0.026 0.000 0.713 108 K HN 0.225 nan 8.250 nan 0.000 0.442 109 T N 0.180 114.736 114.554 0.004 0.000 2.759 109 T HA -0.097 4.253 4.350 0.000 0.000 0.269 109 T C 1.564 176.168 174.700 -0.160 0.000 1.042 109 T CA 1.544 63.631 62.100 -0.023 0.000 1.140 109 T CB -0.390 68.518 68.868 0.068 0.000 0.864 109 T HN 0.118 nan 8.240 nan 0.000 0.455 110 F N 1.556 121.347 119.950 -0.265 0.000 2.163 110 F HA 0.027 4.555 4.527 0.000 0.000 0.297 110 F C 2.458 178.148 175.800 -0.183 0.000 1.094 110 F CA 0.850 58.683 58.000 -0.278 0.000 1.290 110 F CB -0.376 38.403 39.000 -0.368 0.000 1.017 110 F HN 0.216 nan 8.300 nan 0.000 0.483 111 E N 0.274 120.488 120.200 0.023 0.000 2.058 111 E HA -0.229 4.121 4.350 0.000 0.000 0.194 111 E C 2.286 178.866 176.600 -0.034 0.000 0.997 111 E CA 1.715 58.109 56.400 -0.009 0.000 0.801 111 E CB -0.319 29.370 29.700 -0.017 0.000 0.746 111 E HN 0.423 nan 8.360 nan 0.000 0.450 112 I N 1.170 121.712 120.570 -0.047 0.000 2.277 112 I HA -0.193 3.977 4.170 0.000 0.000 0.243 112 I C 1.787 177.860 176.117 -0.073 0.000 1.094 112 I CA 0.788 62.057 61.300 -0.051 0.000 1.393 112 I CB -0.173 37.803 38.000 -0.039 0.000 1.078 112 I HN 0.029 nan 8.210 nan 0.000 0.417 113 N N 0.049 118.680 118.700 -0.114 0.000 2.300 113 N HA -0.072 4.668 4.740 0.000 0.000 0.179 113 N C 1.573 176.960 175.510 -0.204 0.000 1.016 113 N CA 1.057 54.013 53.050 -0.158 0.000 0.876 113 N CB 0.032 38.382 38.487 -0.228 0.000 0.979 113 N HN 0.171 nan 8.380 nan 0.000 0.432 114 V N -0.007 119.778 119.914 -0.214 0.000 2.806 114 V HA 0.064 4.184 4.120 0.000 0.000 0.239 114 V C 1.233 177.221 176.094 -0.177 0.000 1.113 114 V CA 0.666 62.834 62.300 -0.220 0.000 1.137 114 V CB -0.240 31.474 31.823 -0.180 0.000 0.865 114 V HN 0.017 nan 8.190 nan 0.000 0.482 115 D N 1.536 121.886 120.400 -0.083 0.000 2.144 115 D HA -0.145 4.496 4.640 0.000 0.000 0.199 115 D C 2.411 178.717 176.300 0.009 0.000 0.984 115 D CA 1.865 55.858 54.000 -0.011 0.000 0.834 115 D CB -0.261 40.548 40.800 0.015 0.000 0.955 115 D HN 0.562 nan 8.370 nan 0.000 0.465 116 S N 0.212 115.890 115.700 -0.038 0.000 2.359 116 S HA -0.152 4.319 4.470 0.000 0.000 0.224 116 S C 2.323 176.903 174.600 -0.033 0.000 1.035 116 S CA 1.548 59.729 58.200 -0.031 0.000 1.018 116 S CB -1.186 61.987 63.200 -0.045 0.000 0.876 116 S HN 0.270 nan 8.310 nan 0.000 0.448 117 G N 0.616 109.360 108.800 -0.094 0.000 2.422 117 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 117 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 117 G C 1.214 176.049 174.900 -0.107 0.000 1.146 117 G CA 0.867 45.909 45.100 -0.097 0.000 0.769 117 G HN 0.535 nan 8.290 nan 0.000 0.547 118 F N 1.215 120.933 119.950 -0.386 0.000 2.113 118 F HA 0.097 4.624 4.527 0.000 0.000 0.297 118 F C 2.428 178.225 175.800 -0.005 0.000 1.103 118 F CA 1.053 58.926 58.000 -0.212 0.000 1.248 118 F CB -0.320 38.535 39.000 -0.242 0.000 0.999 118 F HN 0.042 nan 8.300 nan 0.000 0.475 119 L N -0.365 120.779 121.223 -0.132 0.000 2.046 119 L HA -0.266 4.075 4.340 0.000 0.000 0.208 119 L C 2.562 179.340 176.870 -0.154 0.000 1.077 119 L CA 1.108 55.839 54.840 -0.182 0.000 0.747 119 L CB -0.681 41.371 42.059 -0.013 0.000 0.896 119 L HN 0.221 nan 8.230 nan 0.000 0.432 120 M N -0.703 118.882 119.600 -0.026 0.000 2.229 120 M HA -0.124 4.356 4.480 0.000 0.000 0.264 120 M C 2.522 178.895 176.300 0.122 0.000 1.063 120 M CA 1.713 57.079 55.300 0.111 0.000 1.114 120 M CB -1.057 31.678 32.600 0.226 0.000 1.387 120 M HN 0.307 nan 8.290 nan 0.000 0.420 121 A N 0.114 122.973 122.820 0.064 0.000 1.898 121 A HA -0.123 4.197 4.320 0.000 0.000 0.216 121 A C 2.177 179.721 177.584 -0.067 0.000 1.181 121 A CA 1.202 53.288 52.037 0.083 0.000 0.620 121 A CB -0.331 18.791 19.000 0.204 0.000 0.819 121 A HN 0.272 nan 8.150 nan 0.000 0.442 122 K N 0.098 120.340 120.400 -0.262 0.000 2.147 122 K HA -0.027 4.294 4.320 0.000 0.000 0.205 122 K C 2.096 178.567 176.600 -0.214 0.000 1.049 122 K CA 1.278 57.395 56.287 -0.282 0.000 0.936 122 K CB -0.593 31.644 32.500 -0.439 0.000 0.722 122 K HN 0.475 nan 8.250 nan 0.000 0.446 123 A N -0.283 122.370 122.820 -0.280 0.000 1.930 123 A HA 0.026 4.346 4.320 0.000 0.000 0.215 123 A C 1.769 179.041 177.584 -0.520 0.000 1.176 123 A CA 0.814 52.573 52.037 -0.463 0.000 0.632 123 A CB -0.313 18.263 19.000 -0.707 0.000 0.819 123 A HN 0.227 nan 8.150 nan 0.000 0.445 124 F N -1.610 118.344 119.950 0.007 0.000 2.717 124 F HA 0.109 4.636 4.527 0.000 0.000 0.295 124 F C 2.040 177.845 175.800 0.009 0.000 1.117 124 F CA 0.109 58.119 58.000 0.017 0.000 1.361 124 F CB 0.240 39.264 39.000 0.039 0.000 1.112 124 F HN -0.029 nan 8.300 nan 0.000 0.594 125 V N 1.480 121.471 119.914 0.128 0.000 2.343 125 V HA -0.202 3.918 4.120 0.000 0.000 0.247 125 V C -0.444 175.681 176.094 0.051 0.000 1.051 125 V CA 2.017 64.360 62.300 0.071 0.000 1.036 125 V CB -1.495 30.342 31.823 0.025 0.000 0.654 125 V HN 0.158 nan 8.190 nan 0.000 0.451 126 P HA -0.157 nan 4.420 nan 0.000 0.215 126 P C 1.734 179.062 177.300 0.047 0.000 1.157 126 P CA 1.975 65.089 63.100 0.024 0.000 0.874 126 P CB -0.354 31.348 31.700 0.002 0.000 0.790 127 G N -0.992 107.851 108.800 0.073 0.000 2.422 127 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 127 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 127 G C 1.469 176.427 174.900 0.097 0.000 1.146 127 G CA 0.972 46.127 45.100 0.091 0.000 0.769 127 G HN 0.209 nan 8.290 nan 0.000 0.547 128 M N -0.003 119.660 119.600 0.106 0.000 2.099 128 M HA 0.009 4.489 4.480 0.000 0.000 0.262 128 M C 2.515 178.862 176.300 0.078 0.000 1.067 128 M CA 1.631 56.993 55.300 0.103 0.000 1.124 128 M CB -0.279 32.367 32.600 0.076 0.000 1.353 128 M HN 0.182 nan 8.290 nan 0.000 0.410 129 K N 0.519 120.949 120.400 0.050 0.000 2.032 129 K HA -0.190 4.130 4.320 0.000 0.000 0.209 129 K C 2.078 178.705 176.600 0.045 0.000 1.048 129 K CA 1.582 57.889 56.287 0.034 0.000 0.927 129 K CB -0.033 32.479 32.500 0.021 0.000 0.712 129 K HN 0.212 nan 8.250 nan 0.000 0.441 130 R N 0.240 120.769 120.500 0.048 0.000 2.091 130 R HA -0.072 4.268 4.340 0.000 0.000 0.238 130 R C 1.840 178.174 176.300 0.056 0.000 1.136 130 R CA 1.618 57.745 56.100 0.045 0.000 0.959 130 R CB -0.235 30.090 30.300 0.042 0.000 0.856 130 R HN 0.322 nan 8.270 nan 0.000 0.437 131 N N -0.390 118.356 118.700 0.076 0.000 2.515 131 N HA -0.030 4.710 4.740 0.000 0.000 0.185 131 N C 0.857 176.439 175.510 0.119 0.000 1.109 131 N CA 1.106 54.209 53.050 0.089 0.000 0.903 131 N CB 0.625 39.175 38.487 0.106 0.000 0.969 131 N HN 0.420 nan 8.380 nan 0.000 0.450 132 G N 0.224 109.090 108.800 0.110 0.000 2.179 132 G HA2 -0.270 3.691 3.960 0.000 0.000 0.257 132 G HA3 -0.270 3.691 3.960 0.000 0.000 0.257 132 G C -0.491 174.531 174.900 0.202 0.000 1.010 132 G CA 0.592 45.762 45.100 0.116 0.000 0.736 132 G HN 0.483 nan 8.290 nan 0.000 0.513 133 W N -1.088 120.206 121.300 -0.010 0.000 3.573 133 W HA 0.533 5.193 4.660 0.000 0.000 0.306 133 W C -0.017 176.488 176.519 -0.022 0.000 1.227 133 W CA 0.232 57.565 57.345 -0.019 0.000 1.212 133 W CB 1.270 30.715 29.460 -0.025 0.000 1.331 133 W HN 0.840 nan 8.180 nan 0.000 0.524 134 G N 3.670 112.137 108.800 -0.554 0.000 2.547 134 G HA2 0.680 4.640 3.960 0.000 0.000 0.291 134 G HA3 0.680 4.640 3.960 0.000 0.000 0.291 134 G C -2.159 172.282 174.900 -0.765 0.000 1.471 134 G CA -1.127 43.722 45.100 -0.418 0.000 0.798 134 G HN 0.286 nan 8.290 nan 0.000 0.504 135 R N 0.184 120.429 120.500 -0.425 0.000 2.510 135 R HA 0.466 4.807 4.340 0.000 0.000 0.287 135 R C -1.265 174.956 176.300 -0.131 0.000 1.084 135 R CA -0.601 55.299 56.100 -0.334 0.000 0.934 135 R CB 1.941 32.057 30.300 -0.307 0.000 1.201 135 R HN 0.516 nan 8.270 nan 0.000 0.431 136 I N 4.556 125.061 120.570 -0.108 0.000 2.436 136 I HA 0.500 4.670 4.170 0.000 0.000 0.289 136 I C -0.123 175.986 176.117 -0.012 0.000 1.010 136 I CA -0.768 60.514 61.300 -0.029 0.000 1.098 136 I CB 1.997 39.981 38.000 -0.027 0.000 1.266 136 I HN 0.391 nan 8.210 nan 0.000 0.434 137 I N 6.139 126.732 120.570 0.038 0.000 2.439 137 I HA 0.315 4.485 4.170 0.000 0.000 0.285 137 I C -0.722 175.429 176.117 0.058 0.000 1.021 137 I CA -0.622 60.707 61.300 0.047 0.000 1.091 137 I CB 1.503 39.553 38.000 0.083 0.000 1.242 137 I HN 0.500 nan 8.210 nan 0.000 0.439 138 N N 6.961 125.693 118.700 0.053 0.000 2.421 138 N HA 0.400 5.140 4.740 0.000 0.000 0.285 138 N C -0.879 174.642 175.510 0.018 0.000 1.027 138 N CA -0.635 52.449 53.050 0.057 0.000 0.918 138 N CB 2.526 41.075 38.487 0.103 0.000 1.152 138 N HN 0.335 nan 8.380 nan 0.000 0.485 139 L N 1.627 122.850 121.223 -0.001 0.000 2.281 139 L HA 0.283 4.624 4.340 0.000 0.000 0.285 139 L C 1.232 178.065 176.870 -0.062 0.000 1.074 139 L CA 0.382 55.209 54.840 -0.021 0.000 0.817 139 L CB 0.832 42.878 42.059 -0.021 0.000 1.168 139 L HN 0.603 nan 8.230 nan 0.000 0.434 140 T N 2.067 116.576 114.554 -0.076 0.000 2.675 140 T HA 0.560 4.910 4.350 0.000 0.000 0.241 140 T C -0.515 174.108 174.700 -0.128 0.000 0.949 140 T CA -0.262 61.743 62.100 -0.159 0.000 1.077 140 T CB 1.610 70.354 68.868 -0.207 0.000 1.797 140 T HN 0.557 nan 8.240 nan 0.000 0.551 141 S N -0.809 114.801 115.700 -0.150 0.000 2.537 141 S HA 0.399 4.869 4.470 0.000 0.000 0.271 141 S C 0.828 175.443 174.600 0.026 0.000 1.148 141 S CA 0.242 58.405 58.200 -0.060 0.000 0.868 141 S CB 1.108 64.254 63.200 -0.091 0.000 1.115 141 S HN 0.944 nan 8.310 nan 0.000 0.461 142 T N 0.193 114.827 114.554 0.134 0.000 3.035 142 T HA -0.061 4.289 4.350 0.000 0.000 0.268 142 T C 1.856 176.686 174.700 0.217 0.000 1.109 142 T CA 1.672 63.955 62.100 0.306 0.000 1.119 142 T CB -1.182 67.829 68.868 0.237 0.000 0.900 142 T HN 0.876 nan 8.240 nan 0.000 0.503 143 T N -1.090 113.510 114.554 0.075 0.000 2.946 143 T HA -0.190 4.160 4.350 0.000 0.000 0.271 143 T C 1.562 176.262 174.700 0.001 0.000 1.104 143 T CA 0.862 62.981 62.100 0.033 0.000 1.114 143 T CB -0.961 67.897 68.868 -0.017 0.000 0.867 143 T HN 0.472 nan 8.240 nan 0.000 0.513 144 Y N 0.721 120.881 120.300 -0.234 0.000 2.256 144 Y HA -0.027 4.523 4.550 0.000 0.000 0.288 144 Y C 1.532 177.169 175.900 -0.438 0.000 1.155 144 Y CA 0.450 58.267 58.100 -0.472 0.000 1.203 144 Y CB -0.400 37.530 38.460 -0.884 0.000 0.980 144 Y HN 0.326 nan 8.280 nan 0.000 0.530 145 W N 0.296 121.470 121.300 -0.210 0.000 3.127 145 W HA 0.310 4.970 4.660 0.000 0.000 0.344 145 W C -0.603 175.840 176.519 -0.126 0.000 1.151 145 W CA -0.215 56.978 57.345 -0.253 0.000 1.765 145 W CB -0.062 29.307 29.460 -0.152 0.000 1.085 145 W HN -0.108 nan 8.180 nan 0.000 0.596 146 L N 1.252 122.531 121.223 0.093 0.000 2.334 146 L HA 0.419 4.759 4.340 0.000 0.000 0.272 146 L C 0.640 177.541 176.870 0.051 0.000 1.020 146 L CA -0.861 54.027 54.840 0.079 0.000 0.812 146 L CB 1.264 43.375 42.059 0.088 0.000 1.264 146 L HN -0.477 nan 8.230 nan 0.000 0.439 147 K N 3.956 124.389 120.400 0.055 0.000 2.284 147 K HA 0.503 4.824 4.320 0.000 0.000 0.287 147 K C -1.278 175.370 176.600 0.080 0.000 1.081 147 K CA -0.019 56.300 56.287 0.055 0.000 0.910 147 K CB 0.430 32.956 32.500 0.043 0.000 1.088 147 K HN 0.608 nan 8.250 nan 0.000 0.478 148 I N 2.748 123.384 120.570 0.109 0.000 2.743 148 I HA 0.184 4.354 4.170 0.000 0.000 0.292 148 I C -0.796 175.439 176.117 0.198 0.000 1.343 148 I CA -0.481 60.916 61.300 0.162 0.000 1.038 148 I CB 1.818 39.940 38.000 0.204 0.000 1.311 148 I HN 0.592 nan 8.210 nan 0.000 0.426 149 E N 5.240 125.537 120.200 0.163 0.000 2.312 149 E HA 0.621 4.971 4.350 0.000 0.000 0.259 149 E C 0.490 177.127 176.600 0.061 0.000 1.122 149 E CA 0.158 56.630 56.400 0.120 0.000 0.922 149 E CB 1.067 30.812 29.700 0.074 0.000 1.109 149 E HN 0.844 nan 8.360 nan 0.000 0.442 150 A N 0.960 123.804 122.820 0.040 0.000 2.905 150 A HA -0.222 4.098 4.320 0.000 0.000 0.260 150 A C -0.343 177.124 177.584 -0.195 0.000 1.398 150 A CA 1.187 53.184 52.037 -0.067 0.000 0.840 150 A CB -2.208 16.671 19.000 -0.202 0.000 1.059 150 A HN 0.544 nan 8.150 nan 0.000 0.647 151 Y N -1.354 119.086 120.300 0.233 0.000 2.712 151 Y HA 0.246 4.796 4.550 0.000 0.000 0.250 151 Y C 1.784 177.771 175.900 0.146 0.000 1.101 151 Y CA 0.264 58.444 58.100 0.134 0.000 1.118 151 Y CB -0.118 38.422 38.460 0.133 0.000 1.203 151 Y HN 0.278 nan 8.280 nan 0.000 0.587 152 T N -0.556 114.267 114.554 0.448 0.000 2.788 152 T HA -0.191 4.159 4.350 0.000 0.000 0.268 152 T C 1.917 176.948 174.700 0.552 0.000 1.044 152 T CA 2.232 64.610 62.100 0.462 0.000 1.139 152 T CB -0.151 69.025 68.868 0.513 0.000 0.867 152 T HN 0.583 nan 8.240 nan 0.000 0.454 153 H N -0.328 119.036 119.070 0.490 0.000 2.307 153 H HA -0.035 4.521 4.556 0.000 0.000 0.303 153 H C 2.288 177.659 175.328 0.071 0.000 1.073 153 H CA 1.343 57.599 56.048 0.346 0.000 1.338 153 H CB -1.318 28.655 29.762 0.351 0.000 1.389 153 H HN 0.396 nan 8.280 nan 0.000 0.503 154 Y N 2.062 121.976 120.300 -0.643 0.000 2.070 154 Y HA -0.154 4.396 4.550 0.000 0.000 0.280 154 Y C 2.795 178.541 175.900 -0.257 0.000 1.148 154 Y CA 1.655 59.511 58.100 -0.407 0.000 1.125 154 Y CB -0.695 37.592 38.460 -0.288 0.000 0.975 154 Y HN 0.087 nan 8.280 nan 0.000 0.492 155 I N -0.767 119.686 120.570 -0.195 0.000 2.335 155 I HA -0.336 3.834 4.170 0.000 0.000 0.251 155 I C 2.418 178.413 176.117 -0.203 0.000 1.129 155 I CA 1.458 62.621 61.300 -0.229 0.000 1.402 155 I CB -0.544 37.455 38.000 -0.001 0.000 1.069 155 I HN 0.176 nan 8.210 nan 0.000 0.424 156 S N 0.355 115.985 115.700 -0.116 0.000 2.368 156 S HA -0.184 4.286 4.470 0.000 0.000 0.225 156 S C 2.170 176.564 174.600 -0.343 0.000 1.030 156 S CA 2.107 60.273 58.200 -0.057 0.000 0.999 156 S CB -0.431 62.875 63.200 0.176 0.000 0.844 156 S HN 0.656 nan 8.310 nan 0.000 0.459 157 T N 0.288 114.415 114.554 -0.713 0.000 2.857 157 T HA 0.049 4.399 4.350 0.000 0.000 0.266 157 T C 1.666 176.017 174.700 -0.581 0.000 1.048 157 T CA 0.705 62.282 62.100 -0.871 0.000 1.139 157 T CB -0.176 68.114 68.868 -0.962 0.000 0.874 157 T HN 0.094 nan 8.240 nan 0.000 0.455 158 K N 1.639 121.666 120.400 -0.621 0.000 2.148 158 K HA 0.238 4.559 4.320 0.000 0.000 0.204 158 K C 2.625 178.889 176.600 -0.560 0.000 1.050 158 K CA 1.248 57.180 56.287 -0.591 0.000 0.942 158 K CB -0.836 31.233 32.500 -0.717 0.000 0.724 158 K HN 0.544 nan 8.250 nan 0.000 0.446 159 A N 1.316 123.826 122.820 -0.516 0.000 1.897 159 A HA 0.020 4.340 4.320 0.000 0.000 0.215 159 A C 2.402 179.752 177.584 -0.391 0.000 1.181 159 A CA 1.627 53.286 52.037 -0.631 0.000 0.620 159 A CB -0.490 18.343 19.000 -0.279 0.000 0.821 159 A HN 0.253 nan 8.150 nan 0.000 0.443 160 A N 0.641 123.308 122.820 -0.255 0.000 1.940 160 A HA -0.254 4.067 4.320 0.000 0.000 0.219 160 A C 1.845 179.359 177.584 -0.117 0.000 1.176 160 A CA 1.824 53.780 52.037 -0.134 0.000 0.631 160 A CB -0.981 17.958 19.000 -0.102 0.000 0.814 160 A HN 0.730 nan 8.150 nan 0.000 0.446 161 N N -0.337 118.244 118.700 -0.198 0.000 2.149 161 N HA -0.129 4.612 4.740 0.000 0.000 0.188 161 N C 1.584 177.064 175.510 -0.049 0.000 1.019 161 N CA 1.499 54.486 53.050 -0.105 0.000 0.857 161 N CB -0.303 38.075 38.487 -0.181 0.000 0.997 161 N HN 0.541 nan 8.380 nan 0.000 0.426 162 I N 0.367 120.817 120.570 -0.201 0.000 2.286 162 I HA -0.104 4.066 4.170 0.000 0.000 0.245 162 I C 2.575 178.637 176.117 -0.092 0.000 1.104 162 I CA 0.832 62.016 61.300 -0.193 0.000 1.397 162 I CB -0.549 37.205 38.000 -0.410 0.000 1.072 162 I HN 0.200 nan 8.210 nan 0.000 0.417 163 G N 0.810 109.564 108.800 -0.077 0.000 2.418 163 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 163 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 163 G C 1.599 176.534 174.900 0.058 0.000 1.158 163 G CA 0.425 45.520 45.100 -0.008 0.000 0.771 163 G HN 0.295 nan 8.290 nan 0.000 0.545 164 F N 2.301 122.216 119.950 -0.059 0.000 2.095 164 F HA -0.105 4.422 4.527 0.000 0.000 0.298 164 F C 2.822 178.610 175.800 -0.021 0.000 1.104 164 F CA 2.098 60.084 58.000 -0.022 0.000 1.232 164 F CB -0.712 38.279 39.000 -0.014 0.000 0.987 164 F HN 0.115 nan 8.300 nan 0.000 0.475 165 T N 0.963 115.484 114.554 -0.056 0.000 2.652 165 T HA -0.217 4.133 4.350 0.000 0.000 0.267 165 T C 2.084 176.685 174.700 -0.165 0.000 1.039 165 T CA 1.973 63.981 62.100 -0.153 0.000 1.153 165 T CB -0.286 68.551 68.868 -0.051 0.000 0.863 165 T HN 0.272 nan 8.240 nan 0.000 0.428 166 R N 0.854 121.297 120.500 -0.096 0.000 2.066 166 R HA 0.065 4.405 4.340 0.000 0.000 0.232 166 R C 2.839 179.084 176.300 -0.092 0.000 1.131 166 R CA 1.303 57.358 56.100 -0.076 0.000 0.955 166 R CB -0.476 29.804 30.300 -0.034 0.000 0.851 166 R HN 0.362 nan 8.270 nan 0.000 0.432 167 A N 1.148 123.914 122.820 -0.090 0.000 1.898 167 A HA -0.123 4.197 4.320 0.000 0.000 0.216 167 A C 2.075 179.580 177.584 -0.132 0.000 1.181 167 A CA 0.914 52.904 52.037 -0.077 0.000 0.620 167 A CB -0.430 18.555 19.000 -0.025 0.000 0.819 167 A HN 0.208 nan 8.150 nan 0.000 0.442 168 L N -0.198 120.869 121.223 -0.261 0.000 2.131 168 L HA -0.028 4.312 4.340 0.000 0.000 0.210 168 L C 2.646 179.387 176.870 -0.215 0.000 1.092 168 L CA 1.878 56.535 54.840 -0.305 0.000 0.759 168 L CB -0.707 40.970 42.059 -0.637 0.000 0.903 168 L HN 0.355 nan 8.230 nan 0.000 0.435 169 A N -1.515 121.185 122.820 -0.201 0.000 1.908 169 A HA -0.209 4.111 4.320 0.000 0.000 0.218 169 A C 2.398 179.909 177.584 -0.121 0.000 1.181 169 A CA 2.073 54.017 52.037 -0.156 0.000 0.627 169 A CB -0.898 18.019 19.000 -0.139 0.000 0.818 169 A HN 0.519 nan 8.150 nan 0.000 0.445 170 S N 0.049 115.688 115.700 -0.102 0.000 2.356 170 S HA -0.143 4.327 4.470 0.000 0.000 0.223 170 S C 1.651 176.213 174.600 -0.064 0.000 1.032 170 S CA 1.359 59.515 58.200 -0.074 0.000 1.005 170 S CB -0.440 62.726 63.200 -0.055 0.000 0.867 170 S HN 0.596 nan 8.310 nan 0.000 0.449 171 D N 1.396 121.756 120.400 -0.066 0.000 2.144 171 D HA -0.029 4.611 4.640 0.000 0.000 0.199 171 D C 1.393 177.662 176.300 -0.052 0.000 0.984 171 D CA 0.926 54.898 54.000 -0.048 0.000 0.834 171 D CB -0.145 40.630 40.800 -0.042 0.000 0.955 171 D HN 0.353 nan 8.370 nan 0.000 0.465 172 L N -0.722 120.456 121.223 -0.075 0.000 2.667 172 L HA 0.318 4.659 4.340 0.000 0.000 0.232 172 L C 2.175 178.996 176.870 -0.080 0.000 1.138 172 L CA -0.014 54.782 54.840 -0.074 0.000 0.921 172 L CB 0.198 42.201 42.059 -0.092 0.000 1.180 172 L HN -0.067 nan 8.230 nan 0.000 0.487 173 G N 1.046 109.799 108.800 -0.079 0.000 2.450 173 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 173 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 173 G C 1.600 176.469 174.900 -0.053 0.000 1.130 173 G CA 0.596 45.648 45.100 -0.079 0.000 0.760 173 G HN 0.353 nan 8.290 nan 0.000 0.557 174 K N 0.225 120.603 120.400 -0.036 0.000 2.426 174 K HA 0.071 4.391 4.320 0.000 0.000 0.193 174 K C 0.875 177.466 176.600 -0.014 0.000 1.028 174 K CA 0.488 56.765 56.287 -0.017 0.000 1.047 174 K CB 0.377 32.872 32.500 -0.008 0.000 0.821 174 K HN 0.151 nan 8.250 nan 0.000 0.513 175 D N 0.205 120.588 120.400 -0.029 0.000 2.328 175 D HA 0.046 4.686 4.640 0.000 0.000 0.221 175 D C 0.948 177.230 176.300 -0.030 0.000 1.072 175 D CA 0.450 54.438 54.000 -0.021 0.000 0.850 175 D CB 0.758 41.543 40.800 -0.024 0.000 0.922 175 D HN 0.330 nan 8.370 nan 0.000 0.516 176 G N 1.343 110.111 108.800 -0.054 0.000 2.143 176 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 176 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 176 G C 0.229 174.984 174.900 -0.242 0.000 0.991 176 G CA -0.149 44.897 45.100 -0.090 0.000 0.689 176 G HN 0.373 nan 8.290 nan 0.000 0.522 177 I N 1.567 122.010 120.570 -0.211 0.000 2.404 177 I HA 0.544 4.714 4.170 0.000 0.000 0.293 177 I C 0.681 176.646 176.117 -0.254 0.000 0.992 177 I CA -0.369 60.763 61.300 -0.279 0.000 1.149 177 I CB 2.065 39.959 38.000 -0.178 0.000 1.315 177 I HN 0.237 nan 8.210 nan 0.000 0.446 178 T N 2.912 117.281 114.554 -0.308 0.000 2.918 178 T HA 0.770 5.120 4.350 0.000 0.000 0.286 178 T C -0.627 173.951 174.700 -0.204 0.000 1.026 178 T CA -0.713 61.244 62.100 -0.239 0.000 1.031 178 T CB 1.938 70.658 68.868 -0.247 0.000 1.046 178 T HN 0.239 nan 8.240 nan 0.000 0.479 179 V N 2.862 122.675 119.914 -0.168 0.000 2.482 179 V HA 0.545 4.665 4.120 0.000 0.000 0.295 179 V C -0.728 175.299 176.094 -0.111 0.000 1.026 179 V CA -0.853 61.359 62.300 -0.146 0.000 0.856 179 V CB 1.080 32.789 31.823 -0.191 0.000 1.001 179 V HN 1.044 nan 8.190 nan 0.000 0.424 180 N N 1.727 120.384 118.700 -0.073 0.000 2.629 180 N HA 0.930 5.670 4.740 0.000 0.000 0.279 180 N C -0.785 174.724 175.510 -0.001 0.000 1.344 180 N CA -0.563 52.467 53.050 -0.034 0.000 0.789 180 N CB 2.226 40.698 38.487 -0.024 0.000 1.508 180 N HN 0.872 nan 8.380 nan 0.000 0.516 181 A N 0.283 123.117 122.820 0.024 0.000 2.454 181 A HA 0.786 5.106 4.320 0.000 0.000 0.302 181 A C -1.322 176.298 177.584 0.060 0.000 1.079 181 A CA -0.489 51.567 52.037 0.031 0.000 0.731 181 A CB 0.817 19.822 19.000 0.007 0.000 1.299 181 A HN 0.580 nan 8.150 nan 0.000 0.413 182 I N 1.006 121.607 120.570 0.052 0.000 2.465 182 I HA 0.554 4.724 4.170 0.000 0.000 0.291 182 I C 0.229 176.380 176.117 0.057 0.000 1.014 182 I CA -0.565 60.776 61.300 0.069 0.000 1.093 182 I CB 2.139 40.176 38.000 0.061 0.000 1.267 182 I HN 0.714 nan 8.210 nan 0.000 0.431 183 A N 8.293 131.168 122.820 0.092 0.000 2.394 183 A HA 0.739 5.059 4.320 0.000 0.000 0.333 183 A C -2.699 174.936 177.584 0.086 0.000 1.397 183 A CA -1.477 50.623 52.037 0.105 0.000 0.884 183 A CB 0.068 19.214 19.000 0.243 0.000 1.147 183 A HN 0.304 nan 8.150 nan 0.000 0.505 184 P HA 0.355 nan 4.420 nan 0.000 0.280 184 P C 0.218 177.528 177.300 0.017 0.000 1.272 184 P CA -0.427 62.683 63.100 0.018 0.000 0.819 184 P CB 1.100 32.791 31.700 -0.014 0.000 1.122 185 S N 0.544 116.246 115.700 0.003 0.000 2.617 185 S HA 0.326 4.796 4.470 0.000 0.000 0.269 185 S C 0.034 174.602 174.600 -0.054 0.000 1.292 185 S CA -0.622 57.576 58.200 -0.003 0.000 1.010 185 S CB -0.017 63.183 63.200 -0.001 0.000 0.944 185 S HN 0.378 nan 8.310 nan 0.000 0.536 186 L N 2.853 124.030 121.223 -0.076 0.000 2.410 186 L HA 0.531 4.871 4.340 0.000 0.000 0.273 186 L C 0.641 177.417 176.870 -0.158 0.000 1.152 186 L CA 0.307 55.044 54.840 -0.172 0.000 0.855 186 L CB -0.436 41.489 42.059 -0.222 0.000 1.129 186 L HN 0.856 nan 8.230 nan 0.000 0.463 207 M N 1.876 121.479 119.600 0.005 0.000 2.394 207 M HA 0.183 4.663 4.480 0.000 0.000 0.264 207 M C 1.836 178.139 176.300 0.004 0.000 1.073 207 M CA 0.840 56.142 55.300 0.004 0.000 1.111 207 M CB -0.634 31.969 32.600 0.006 0.000 1.401 207 M HN 0.325 nan 8.290 nan 0.000 0.448 208 L N -0.878 120.349 121.223 0.007 0.000 2.492 208 L HA -0.026 4.314 4.340 0.000 0.000 0.223 208 L C 0.717 177.589 176.870 0.004 0.000 1.132 208 L CA 0.222 55.067 54.840 0.008 0.000 0.850 208 L CB -0.165 41.902 42.059 0.014 0.000 0.966 208 L HN 0.318 nan 8.230 nan 0.000 0.454 209 Q N -1.220 118.581 119.800 0.002 0.000 2.215 209 Q HA 0.439 4.779 4.340 0.000 0.000 0.256 209 Q C 0.864 176.860 176.000 -0.006 0.000 0.972 209 Q CA -0.014 55.788 55.803 -0.002 0.000 0.889 209 Q CB 1.870 30.607 28.738 -0.001 0.000 1.281 209 Q HN 0.097 nan 8.270 nan 0.000 0.456 210 A N 1.769 124.582 122.820 -0.011 0.000 1.970 210 A HA 0.068 4.388 4.320 0.000 0.000 0.216 210 A C 0.740 178.318 177.584 -0.011 0.000 1.170 210 A CA 0.770 52.799 52.037 -0.013 0.000 0.645 210 A CB 0.066 19.054 19.000 -0.019 0.000 0.816 210 A HN 0.657 nan 8.150 nan 0.000 0.447 211 I N 1.449 122.013 120.570 -0.010 0.000 2.306 211 I HA 0.186 4.356 4.170 0.000 0.000 0.288 211 I C -1.358 174.756 176.117 -0.006 0.000 1.036 211 I CA -2.048 59.247 61.300 -0.009 0.000 1.221 211 I CB 1.715 39.709 38.000 -0.010 0.000 1.385 211 I HN 0.118 nan 8.210 nan 0.000 0.472 212 P HA -0.221 nan 4.420 nan 0.000 0.216 212 P C 0.437 177.736 177.300 -0.001 0.000 1.154 212 P CA 1.322 64.421 63.100 -0.002 0.000 0.865 212 P CB -0.017 31.682 31.700 -0.002 0.000 0.789 213 R N -0.363 120.136 120.500 -0.002 0.000 2.827 213 R HA 0.209 4.549 4.340 0.000 0.000 0.269 213 R C 0.127 176.427 176.300 -0.002 0.000 1.048 213 R CA -0.776 55.324 56.100 -0.001 0.000 1.173 213 R CB -0.204 30.095 30.300 -0.002 0.000 1.070 213 R HN -0.106 nan 8.270 nan 0.000 0.498 214 L N 1.264 122.486 121.223 -0.001 0.000 2.417 214 L HA 0.076 4.416 4.340 0.000 0.000 0.268 214 L C 0.318 177.185 176.870 -0.004 0.000 1.158 214 L CA 0.305 55.144 54.840 -0.002 0.000 0.819 214 L CB 1.113 43.171 42.059 -0.001 0.000 1.112 214 L HN 0.717 nan 8.230 nan 0.000 0.458 215 Q N 2.945 122.741 119.800 -0.007 0.000 2.314 215 Q HA 0.501 4.841 4.340 0.000 0.000 0.258 215 Q C -1.027 174.967 176.000 -0.011 0.000 0.954 215 Q CA -0.539 55.259 55.803 -0.009 0.000 0.890 215 Q CB 1.119 29.850 28.738 -0.011 0.000 1.210 215 Q HN 0.583 nan 8.270 nan 0.000 0.410 216 V N 1.375 121.284 119.914 -0.009 0.000 2.960 216 V HA 0.472 4.592 4.120 0.000 0.000 0.315 216 V C -2.390 173.697 176.094 -0.012 0.000 1.087 216 V CA -2.096 60.199 62.300 -0.010 0.000 0.982 216 V CB 1.462 33.282 31.823 -0.005 0.000 1.039 216 V HN 0.706 nan 8.190 nan 0.000 0.437 217 P HA -0.111 nan 4.420 nan 0.000 0.217 217 P C 1.674 178.965 177.300 -0.014 0.000 1.151 217 P CA 1.264 64.353 63.100 -0.019 0.000 0.849 217 P CB 0.035 31.722 31.700 -0.021 0.000 0.787 218 L N -0.464 120.755 121.223 -0.007 0.000 2.353 218 L HA -0.141 4.199 4.340 0.000 0.000 0.220 218 L C 1.564 178.438 176.870 0.006 0.000 1.133 218 L CA 1.799 56.639 54.840 0.001 0.000 0.798 218 L CB -1.635 40.426 42.059 0.004 0.000 0.922 218 L HN 0.104 nan 8.230 nan 0.000 0.445 219 D N -0.387 120.015 120.400 0.003 0.000 2.219 219 D HA -0.112 4.528 4.640 0.000 0.000 0.205 219 D C 2.159 178.467 176.300 0.014 0.000 0.970 219 D CA 0.682 54.685 54.000 0.006 0.000 0.851 219 D CB 0.434 41.234 40.800 0.001 0.000 0.943 219 D HN 0.222 nan 8.370 nan 0.000 0.488 220 L N 0.735 121.964 121.223 0.010 0.000 2.354 220 L HA 0.003 4.343 4.340 0.000 0.000 0.212 220 L C 2.615 179.505 176.870 0.034 0.000 1.091 220 L CA 0.914 55.766 54.840 0.019 0.000 0.828 220 L CB -1.688 40.371 42.059 -0.001 0.000 0.973 220 L HN 0.084 nan 8.230 nan 0.000 0.461 221 T N -2.235 112.333 114.554 0.024 0.000 2.720 221 T HA -0.130 4.220 4.350 0.000 0.000 0.268 221 T C 2.035 176.805 174.700 0.117 0.000 1.037 221 T CA 1.306 63.433 62.100 0.045 0.000 1.144 221 T CB -0.887 67.998 68.868 0.027 0.000 0.864 221 T HN 0.289 nan 8.240 nan 0.000 0.444 222 G N 1.299 110.155 108.800 0.094 0.000 2.418 222 G HA2 0.051 4.012 3.960 0.000 0.000 0.217 222 G HA3 0.051 4.012 3.960 0.000 0.000 0.217 222 G C 1.920 176.918 174.900 0.163 0.000 1.158 222 G CA 0.885 46.051 45.100 0.112 0.000 0.771 222 G HN 0.767 nan 8.290 nan 0.000 0.545 223 A N 1.109 124.016 122.820 0.145 0.000 1.898 223 A HA 0.327 4.647 4.320 0.000 0.000 0.216 223 A C 2.816 180.560 177.584 0.267 0.000 1.181 223 A CA 2.131 54.290 52.037 0.204 0.000 0.620 223 A CB -0.758 18.325 19.000 0.139 0.000 0.819 223 A HN 0.743 nan 8.150 nan 0.000 0.442 224 A N -0.019 122.938 122.820 0.229 0.000 1.877 224 A HA 0.148 4.469 4.320 0.000 0.000 0.216 224 A C 2.519 180.367 177.584 0.440 0.000 1.186 224 A CA 2.155 54.375 52.037 0.304 0.000 0.620 224 A CB -1.066 18.055 19.000 0.201 0.000 0.822 224 A HN 1.051 nan 8.150 nan 0.000 0.443 225 A N -1.005 122.084 122.820 0.448 0.000 1.902 225 A HA -0.047 4.273 4.320 0.000 0.000 0.217 225 A C 2.051 179.731 177.584 0.159 0.000 1.181 225 A CA 1.706 53.908 52.037 0.274 0.000 0.623 225 A CB -0.763 18.386 19.000 0.248 0.000 0.818 225 A HN 0.778 nan 8.150 nan 0.000 0.443 226 F N 0.820 120.819 119.950 0.081 0.000 2.069 226 F HA -0.162 4.366 4.527 0.000 0.000 0.298 226 F C 1.853 177.682 175.800 0.047 0.000 1.113 226 F CA 1.829 59.861 58.000 0.053 0.000 1.214 226 F CB -0.497 38.534 39.000 0.053 0.000 0.978 226 F HN 0.137 nan 8.300 nan 0.000 0.474 227 L N 0.078 121.188 121.223 -0.188 0.000 2.131 227 L HA -0.157 4.183 4.340 0.000 0.000 0.210 227 L C 2.612 179.352 176.870 -0.218 0.000 1.092 227 L CA 1.131 55.787 54.840 -0.306 0.000 0.759 227 L CB -1.130 40.897 42.059 -0.054 0.000 0.903 227 L HN 0.301 nan 8.230 nan 0.000 0.435 228 A N -0.602 122.150 122.820 -0.112 0.000 2.208 228 A HA 0.028 4.348 4.320 0.000 0.000 0.209 228 A C 1.404 178.970 177.584 -0.030 0.000 1.161 228 A CA 0.632 52.602 52.037 -0.112 0.000 0.782 228 A CB -0.295 18.539 19.000 -0.276 0.000 0.816 228 A HN 0.462 nan 8.150 nan 0.000 0.477 229 S N -0.867 114.792 115.700 -0.069 0.000 2.738 229 S HA 0.352 4.822 4.470 0.000 0.000 0.284 229 S C 0.107 174.735 174.600 0.046 0.000 1.146 229 S CA -0.036 58.172 58.200 0.013 0.000 0.997 229 S CB 0.756 63.956 63.200 0.000 0.000 1.081 229 S HN 0.159 nan 8.310 nan 0.000 0.553 230 D N 0.162 120.621 120.400 0.097 0.000 2.348 230 D HA 0.068 4.708 4.640 0.000 0.000 0.216 230 D C 0.568 176.894 176.300 0.043 0.000 0.970 230 D CA 0.582 54.651 54.000 0.114 0.000 0.889 230 D CB -0.182 40.684 40.800 0.110 0.000 0.912 230 D HN 0.480 nan 8.370 nan 0.000 0.524 231 D N -0.124 120.285 120.400 0.015 0.000 2.350 231 D HA 0.014 4.654 4.640 0.000 0.000 0.216 231 D C 0.889 177.154 176.300 -0.059 0.000 0.968 231 D CA 0.491 54.529 54.000 0.063 0.000 0.894 231 D CB 0.136 41.071 40.800 0.225 0.000 0.909 231 D HN 0.181 nan 8.370 nan 0.000 0.520 232 A N -0.122 122.535 122.820 -0.271 0.000 2.643 232 A HA 0.206 4.526 4.320 0.000 0.000 0.295 232 A C 1.572 179.059 177.584 -0.161 0.000 1.065 232 A CA -0.044 51.778 52.037 -0.358 0.000 0.986 232 A CB -0.006 18.488 19.000 -0.843 0.000 1.212 232 A HN 0.043 nan 8.150 nan 0.000 0.516 233 S N -1.295 114.382 115.700 -0.039 0.000 2.481 233 S HA -0.019 4.452 4.470 0.000 0.000 0.231 233 S C 1.011 175.665 174.600 0.091 0.000 0.996 233 S CA 0.934 59.134 58.200 -0.001 0.000 0.942 233 S CB -0.419 62.819 63.200 0.062 0.000 0.768 233 S HN 0.476 nan 8.310 nan 0.000 0.520 234 F N 1.752 121.664 119.950 -0.064 0.000 2.664 234 F HA 0.541 5.068 4.527 0.000 0.000 0.303 234 F C -0.070 175.704 175.800 -0.043 0.000 1.092 234 F CA -1.753 56.221 58.000 -0.043 0.000 1.305 234 F CB 0.182 39.173 39.000 -0.015 0.000 1.054 234 F HN 0.060 nan 8.300 nan 0.000 0.565 235 I N 0.661 121.192 120.570 -0.065 0.000 2.330 235 I HA 0.321 4.491 4.170 0.000 0.000 0.289 235 I C 0.037 176.066 176.117 -0.146 0.000 1.001 235 I CA -0.225 61.009 61.300 -0.110 0.000 1.193 235 I CB 1.438 39.409 38.000 -0.048 0.000 1.345 235 I HN -0.142 nan 8.210 nan 0.000 0.461 236 T N 3.336 117.793 114.554 -0.161 0.000 2.932 236 T HA 0.543 4.893 4.350 0.000 0.000 0.318 236 T C 0.406 175.037 174.700 -0.115 0.000 1.265 236 T CA 0.348 62.361 62.100 -0.145 0.000 1.036 236 T CB 1.555 70.320 68.868 -0.171 0.000 1.209 236 T HN 0.937 nan 8.240 nan 0.000 0.484 237 G N 2.425 111.168 108.800 -0.095 0.000 2.162 237 G HA2 -0.178 3.782 3.960 0.000 0.000 0.260 237 G HA3 -0.178 3.782 3.960 0.000 0.000 0.260 237 G C -0.007 174.880 174.900 -0.023 0.000 0.976 237 G CA 0.330 45.388 45.100 -0.070 0.000 0.655 237 G HN 0.744 nan 8.290 nan 0.000 0.533 238 Q N 0.191 119.987 119.800 -0.006 0.000 2.221 238 Q HA 0.662 5.002 4.340 0.000 0.000 0.242 238 Q C -0.188 175.863 176.000 0.085 0.000 0.940 238 Q CA 0.013 55.848 55.803 0.053 0.000 0.896 238 Q CB 1.381 30.152 28.738 0.055 0.000 1.226 238 Q HN 0.205 nan 8.270 nan 0.000 0.463 239 T N 1.855 116.508 114.554 0.165 0.000 2.815 239 T HA 0.410 4.760 4.350 0.000 0.000 0.289 239 T C -0.810 174.041 174.700 0.251 0.000 1.000 239 T CA -0.522 61.689 62.100 0.185 0.000 0.958 239 T CB 0.641 69.635 68.868 0.209 0.000 0.944 239 T HN 0.264 nan 8.240 nan 0.000 0.442 240 L N 4.132 125.468 121.223 0.188 0.000 2.280 240 L HA 0.779 5.119 4.340 0.000 0.000 0.287 240 L C -0.040 176.927 176.870 0.161 0.000 1.023 240 L CA -0.651 54.297 54.840 0.181 0.000 0.819 240 L CB 0.399 42.549 42.059 0.151 0.000 1.212 240 L HN 0.724 nan 8.230 nan 0.000 0.420 241 A N 5.243 128.164 122.820 0.169 0.000 2.309 241 A HA 0.616 4.936 4.320 0.000 0.000 0.290 241 A C -0.597 177.025 177.584 0.064 0.000 1.206 241 A CA -0.415 51.688 52.037 0.109 0.000 0.850 241 A CB 0.381 19.408 19.000 0.046 0.000 1.118 241 A HN 0.549 nan 8.150 nan 0.000 0.523 242 V N 4.461 124.410 119.914 0.057 0.000 2.266 242 V HA 0.325 4.445 4.120 0.000 0.000 0.271 242 V C -0.510 175.598 176.094 0.025 0.000 1.032 242 V CA -0.122 62.198 62.300 0.034 0.000 0.806 242 V CB 0.670 32.514 31.823 0.035 0.000 1.052 242 V HN 1.003 nan 8.190 nan 0.000 0.449 243 D N 2.261 122.670 120.400 0.016 0.000 2.740 243 D HA 0.187 4.827 4.640 0.000 0.000 0.305 243 D C 1.051 177.352 176.300 0.003 0.000 1.583 243 D CA 0.289 54.297 54.000 0.012 0.000 0.790 243 D CB 0.400 41.215 40.800 0.025 0.000 1.187 243 D HN 0.692 nan 8.370 nan 0.000 0.447 244 G N 0.220 109.018 108.800 -0.003 0.000 2.153 244 G HA2 0.010 3.970 3.960 0.000 0.000 0.252 244 G HA3 0.010 3.970 3.960 0.000 0.000 0.252 244 G C 1.141 176.033 174.900 -0.013 0.000 0.994 244 G CA 0.503 45.598 45.100 -0.008 0.000 0.698 244 G HN 1.481 nan 8.290 nan 0.000 0.521 245 G N -1.397 107.392 108.800 -0.017 0.000 2.212 245 G HA2 -0.166 3.794 3.960 0.000 0.000 0.255 245 G HA3 -0.166 3.794 3.960 0.000 0.000 0.255 245 G C 0.810 175.695 174.900 -0.026 0.000 1.062 245 G CA 1.451 46.535 45.100 -0.027 0.000 0.815 245 G HN 1.520 nan 8.290 nan 0.000 0.497 246 M N -0.299 119.290 119.600 -0.018 0.000 2.155 246 M HA 0.305 4.785 4.480 0.000 0.000 0.258 246 M C 1.750 178.035 176.300 -0.026 0.000 1.092 246 M CA 1.637 56.931 55.300 -0.011 0.000 1.153 246 M CB 0.084 32.689 32.600 0.008 0.000 1.316 246 M HN 0.691 nan 8.290 nan 0.000 0.431 247 V N 0.722 120.614 119.914 -0.037 0.000 2.834 247 V HA 0.538 4.658 4.120 0.000 0.000 0.301 247 V C -0.897 175.098 176.094 -0.165 0.000 1.066 247 V CA -0.792 61.449 62.300 -0.099 0.000 1.052 247 V CB 1.090 32.839 31.823 -0.122 0.000 1.021 247 V HN 0.460 nan 8.190 nan 0.000 0.480 248 R N 2.264 122.634 120.500 -0.217 0.000 2.574 248 R HA 0.744 5.085 4.340 0.000 0.000 0.288 248 R C -0.697 175.437 176.300 -0.277 0.000 1.004 248 R CA -0.445 55.526 56.100 -0.216 0.000 0.895 248 R CB 1.748 31.963 30.300 -0.142 0.000 1.191 248 R HN 1.235 nan 8.270 nan 0.000 0.444 249 H N 0.000 118.822 119.070 -0.413 0.000 2.539 249 H HA 0.000 4.556 4.556 0.000 0.000 0.296 249 H CA 0.000 55.831 56.048 -0.362 0.000 1.023 249 H CB 0.000 29.340 29.762 -0.703 0.000 1.292 249 H HN 0.000 nan 8.280 nan 0.000 0.496