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 1mp9_1_B DATA FIRST_RESID 3 DATA SEQUENCE IPDEIPYKAV VNIENIVATV TLDQTLDLYA MERSVPNVEY DPDQFPGLIF DATA SEQUENCE RLESPKITSL IFKSGKMVVT GAKSTDELIK AVKRIIKTLK KYGMQLTGKP DATA SEQUENCE KIQIQNIVAS ANLHVIVNLD KAAFLLENNM YEPEQFPGLI YRMDEPRVVL DATA SEQUENCE LIFSSGKMVI TGAKREDEVH KAVKKIFDKL VELDCVKPV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.120 176.117 0.006 0.000 1.063 3 I CA 0.000 61.303 61.300 0.005 0.000 1.566 3 I CB 0.000 38.003 38.000 0.005 0.000 1.214 4 P HA 0.174 nan 4.420 nan 0.000 0.265 4 P C -0.767 176.539 177.300 0.010 0.000 1.193 4 P CA -0.062 63.042 63.100 0.006 0.000 0.765 4 P CB 0.464 32.165 31.700 0.003 0.000 0.823 5 D N 1.624 122.031 120.400 0.013 0.000 2.362 5 D HA 0.059 4.699 4.640 -0.000 0.000 0.242 5 D C 0.382 176.697 176.300 0.025 0.000 1.132 5 D CA 0.033 54.044 54.000 0.019 0.000 0.907 5 D CB 0.774 41.586 40.800 0.020 0.000 1.195 5 D HN 0.365 nan 8.370 nan 0.000 0.429 6 E N 0.308 120.528 120.200 0.032 0.000 2.390 6 E HA 0.212 4.561 4.350 -0.000 0.000 0.261 6 E C -0.429 176.210 176.600 0.065 0.000 1.076 6 E CA -0.015 56.413 56.400 0.046 0.000 0.905 6 E CB 0.572 30.302 29.700 0.051 0.000 0.984 6 E HN 0.271 nan 8.360 nan 0.000 0.427 7 I N 5.919 126.544 120.570 0.092 0.000 2.460 7 I HA 0.237 4.407 4.170 -0.000 0.000 0.277 7 I C -1.929 174.346 176.117 0.263 0.000 1.057 7 I CA -1.920 59.469 61.300 0.148 0.000 1.179 7 I CB 0.855 38.926 38.000 0.118 0.000 1.329 7 I HN 0.375 nan 8.210 nan 0.000 0.478 8 P HA -0.044 nan 4.420 nan 0.000 0.272 8 P C -0.831 176.585 177.300 0.193 0.000 1.223 8 P CA -0.104 63.117 63.100 0.202 0.000 0.784 8 P CB 0.808 32.571 31.700 0.105 0.000 0.923 9 Y N 2.322 122.600 120.300 -0.037 0.000 2.544 9 Y HA 0.093 4.643 4.550 -0.000 0.000 0.330 9 Y C 1.400 177.122 175.900 -0.298 0.000 1.136 9 Y CA 0.643 58.456 58.100 -0.477 0.000 1.417 9 Y CB 0.593 38.844 38.460 -0.347 0.000 1.229 9 Y HN 0.462 nan 8.280 nan 0.000 0.532 10 K N 4.644 124.558 120.400 -0.810 0.000 2.589 10 K HA 0.461 4.781 4.320 -0.000 0.000 0.198 10 K C -0.598 175.720 176.600 -0.470 0.000 1.114 10 K CA -0.095 55.919 56.287 -0.455 0.000 1.070 10 K CB 0.061 32.438 32.500 -0.206 0.000 0.860 10 K HN 0.655 nan 8.250 nan 0.000 0.536 11 A N 1.031 123.248 122.820 -1.006 0.000 2.462 11 A HA 0.394 4.713 4.320 -0.000 0.000 0.243 11 A C -0.259 177.163 177.584 -0.271 0.000 1.076 11 A CA -0.083 51.596 52.037 -0.596 0.000 0.773 11 A CB 0.632 19.207 19.000 -0.708 0.000 1.010 11 A HN 0.107 nan 8.150 nan 0.000 0.493 12 V N 3.669 123.523 119.914 -0.100 0.000 2.487 12 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 12 V C -0.136 175.939 176.094 -0.033 0.000 1.028 12 V CA -0.484 61.812 62.300 -0.007 0.000 0.860 12 V CB 1.541 33.401 31.823 0.062 0.000 0.991 12 V HN 0.681 nan 8.190 nan 0.000 0.427 13 V N 4.843 124.751 119.914 -0.011 0.000 2.532 13 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 13 V C 0.031 176.119 176.094 -0.012 0.000 1.041 13 V CA -0.581 61.675 62.300 -0.073 0.000 0.926 13 V CB 1.808 33.457 31.823 -0.290 0.000 0.992 13 V HN 0.923 nan 8.190 nan 0.000 0.457 14 N N 3.317 122.006 118.700 -0.018 0.000 2.352 14 N HA 0.453 5.192 4.740 -0.000 0.000 0.291 14 N C -1.278 174.238 175.510 0.009 0.000 1.040 14 N CA -0.601 52.455 53.050 0.010 0.000 0.864 14 N CB 1.883 40.376 38.487 0.010 0.000 1.440 14 N HN 0.575 nan 8.380 nan 0.000 0.483 15 I N 3.198 123.783 120.570 0.025 0.000 2.396 15 I HA 0.058 4.228 4.170 -0.000 0.000 0.289 15 I C 1.291 177.422 176.117 0.023 0.000 1.056 15 I CA -0.221 61.095 61.300 0.026 0.000 1.365 15 I CB 1.139 39.162 38.000 0.038 0.000 1.407 15 I HN 0.511 nan 8.210 nan 0.000 0.509 16 E N 4.020 124.233 120.200 0.021 0.000 2.216 16 E HA 0.084 4.434 4.350 -0.000 0.000 0.192 16 E C -0.033 176.580 176.600 0.023 0.000 0.973 16 E CA 0.506 56.919 56.400 0.021 0.000 0.851 16 E CB 0.188 29.901 29.700 0.023 0.000 0.804 16 E HN 0.618 nan 8.360 nan 0.000 0.477 17 N N -0.662 118.052 118.700 0.024 0.000 2.815 17 N HA 0.300 5.039 4.740 -0.000 0.000 0.253 17 N C -1.939 173.587 175.510 0.027 0.000 1.202 17 N CA -0.355 52.710 53.050 0.025 0.000 0.925 17 N CB 1.309 39.811 38.487 0.024 0.000 1.622 17 N HN -0.182 nan 8.380 nan 0.000 0.497 18 I N 1.353 121.940 120.570 0.028 0.000 2.545 18 I HA 0.517 4.687 4.170 -0.000 0.000 0.292 18 I C -0.718 175.418 176.117 0.031 0.000 1.040 18 I CA -1.042 60.276 61.300 0.029 0.000 1.068 18 I CB 2.184 40.201 38.000 0.029 0.000 1.251 18 I HN 0.171 nan 8.210 nan 0.000 0.424 19 V N 4.851 124.784 119.914 0.031 0.000 2.448 19 V HA 0.848 4.968 4.120 -0.000 0.000 0.295 19 V C -0.077 176.037 176.094 0.034 0.000 1.025 19 V CA -0.347 61.975 62.300 0.036 0.000 0.859 19 V CB 1.415 33.260 31.823 0.038 0.000 0.988 19 V HN 0.852 nan 8.190 nan 0.000 0.431 20 A N 3.366 126.209 122.820 0.037 0.000 2.527 20 A HA 0.983 5.303 4.320 -0.000 0.000 0.293 20 A C -0.201 177.406 177.584 0.038 0.000 1.117 20 A CA -0.497 51.559 52.037 0.031 0.000 0.723 20 A CB 2.181 21.197 19.000 0.026 0.000 1.313 20 A HN 0.859 nan 8.150 nan 0.000 0.411 21 T N -1.481 113.091 114.554 0.030 0.000 2.856 21 T HA 0.696 5.046 4.350 -0.000 0.000 0.283 21 T C -0.855 173.859 174.700 0.023 0.000 1.008 21 T CA -0.668 61.452 62.100 0.034 0.000 0.997 21 T CB 1.359 70.239 68.868 0.021 0.000 0.992 21 T HN 0.827 nan 8.240 nan 0.000 0.454 22 V N 2.598 122.527 119.914 0.026 0.000 2.483 22 V HA 0.427 4.547 4.120 -0.000 0.000 0.297 22 V C 0.079 176.181 176.094 0.013 0.000 1.027 22 V CA -0.799 61.508 62.300 0.011 0.000 0.855 22 V CB 1.936 33.758 31.823 -0.002 0.000 0.995 22 V HN 1.133 nan 8.190 nan 0.000 0.424 23 T N 6.920 121.478 114.554 0.007 0.000 2.747 23 T HA 0.504 4.854 4.350 -0.000 0.000 0.301 23 T C -0.022 174.678 174.700 0.000 0.000 0.952 23 T CA -0.124 61.979 62.100 0.006 0.000 0.983 23 T CB 0.030 68.900 68.868 0.002 0.000 0.930 23 T HN 0.332 nan 8.240 nan 0.000 0.494 24 L N 2.914 124.138 121.223 0.000 0.000 2.350 24 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 24 L C 0.629 177.498 176.870 -0.002 0.000 1.099 24 L CA -0.700 54.136 54.840 -0.007 0.000 0.808 24 L CB 0.597 42.648 42.059 -0.014 0.000 1.149 24 L HN 0.474 nan 8.230 nan 0.000 0.442 25 D N 3.736 124.134 120.400 -0.004 0.000 2.524 25 D HA 0.260 4.900 4.640 -0.000 0.000 0.222 25 D C -0.760 175.540 176.300 -0.001 0.000 1.142 25 D CA 0.031 54.029 54.000 -0.002 0.000 0.973 25 D CB 0.229 41.028 40.800 -0.002 0.000 1.025 25 D HN 0.546 nan 8.370 nan 0.000 0.519 26 Q N -0.513 119.287 119.800 0.000 0.000 2.849 26 Q HA 0.226 4.566 4.340 -0.000 0.000 0.267 26 Q C -1.295 174.707 176.000 0.003 0.000 0.957 26 Q CA -0.985 54.819 55.803 0.001 0.000 0.856 26 Q CB -0.002 28.736 28.738 -0.001 0.000 1.740 26 Q HN -0.036 nan 8.270 nan 0.000 0.441 27 T N 2.128 116.685 114.554 0.005 0.000 2.913 27 T HA 0.578 4.928 4.350 -0.000 0.000 0.297 27 T C -0.290 174.410 174.700 -0.001 0.000 1.029 27 T CA -0.178 61.926 62.100 0.006 0.000 1.104 27 T CB 0.237 69.112 68.868 0.011 0.000 0.964 27 T HN 0.360 nan 8.240 nan 0.000 0.532 28 L N 2.089 123.306 121.223 -0.010 0.000 2.381 28 L HA 0.443 4.782 4.340 -0.000 0.000 0.268 28 L C -0.229 176.615 176.870 -0.043 0.000 0.997 28 L CA -1.042 53.780 54.840 -0.030 0.000 0.818 28 L CB 1.969 43.995 42.059 -0.054 0.000 1.310 28 L HN 0.520 nan 8.230 nan 0.000 0.416 29 D N 2.869 123.251 120.400 -0.031 0.000 2.411 29 D HA 0.222 4.862 4.640 -0.000 0.000 0.225 29 D C 0.792 177.030 176.300 -0.104 0.000 1.156 29 D CA -0.172 53.824 54.000 -0.007 0.000 0.874 29 D CB 1.269 42.102 40.800 0.054 0.000 1.034 29 D HN 0.464 nan 8.370 nan 0.000 0.502 30 L N 3.369 124.406 121.223 -0.310 0.000 2.201 30 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 30 L C 1.681 178.227 176.870 -0.539 0.000 1.105 30 L CA 0.654 55.084 54.840 -0.684 0.000 0.775 30 L CB -0.377 40.797 42.059 -1.476 0.000 0.913 30 L HN 0.476 nan 8.230 nan 0.000 0.440 31 Y N 0.184 120.403 120.300 -0.134 0.000 2.145 31 Y HA -0.243 4.306 4.550 -0.000 0.000 0.286 31 Y C 2.749 178.667 175.900 0.030 0.000 1.145 31 Y CA 1.153 59.315 58.100 0.104 0.000 1.148 31 Y CB -0.456 38.094 38.460 0.150 0.000 0.981 31 Y HN 0.126 nan 8.280 nan 0.000 0.507 32 A N -0.003 122.915 122.820 0.164 0.000 1.902 32 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 32 A C 2.298 179.907 177.584 0.041 0.000 1.181 32 A CA 1.812 53.903 52.037 0.089 0.000 0.623 32 A CB -0.855 18.185 19.000 0.066 0.000 0.818 32 A HN 0.566 nan 8.150 nan 0.000 0.443 33 M N -0.865 118.728 119.600 -0.011 0.000 2.159 33 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 33 M C 2.082 178.372 176.300 -0.016 0.000 1.063 33 M CA 2.192 57.478 55.300 -0.024 0.000 1.110 33 M CB -0.166 32.387 32.600 -0.077 0.000 1.374 33 M HN 0.494 nan 8.290 nan 0.000 0.411 34 E N 0.743 120.934 120.200 -0.015 0.000 2.106 34 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 34 E C 1.893 178.507 176.600 0.023 0.000 0.984 34 E CA 1.378 57.792 56.400 0.024 0.000 0.806 34 E CB -0.098 29.669 29.700 0.110 0.000 0.750 34 E HN 0.592 nan 8.360 nan 0.000 0.458 35 R N -0.224 120.303 120.500 0.045 0.000 2.090 35 R HA 0.029 4.368 4.340 -0.000 0.000 0.228 35 R C 2.636 178.932 176.300 -0.006 0.000 1.110 35 R CA 1.279 57.397 56.100 0.030 0.000 0.973 35 R CB -0.083 30.250 30.300 0.055 0.000 0.869 35 R HN 0.019 nan 8.270 nan 0.000 0.440 36 S N 0.333 116.031 115.700 -0.003 0.000 2.387 36 S HA 0.009 4.479 4.470 -0.000 0.000 0.226 36 S C 0.826 175.323 174.600 -0.170 0.000 1.026 36 S CA 0.458 58.653 58.200 -0.008 0.000 0.972 36 S CB 0.282 63.520 63.200 0.063 0.000 0.814 36 S HN -0.036 nan 8.310 nan 0.000 0.477 37 V N 5.085 124.876 119.914 -0.204 0.000 2.406 37 V HA 0.282 4.402 4.120 -0.000 0.000 0.272 37 V C -2.129 173.748 176.094 -0.361 0.000 1.043 37 V CA -2.149 59.895 62.300 -0.427 0.000 0.915 37 V CB 0.901 32.649 31.823 -0.125 0.000 0.988 37 V HN 0.218 nan 8.190 nan 0.000 0.466 38 P HA 0.141 nan 4.420 nan 0.000 0.271 38 P C -0.079 177.086 177.300 -0.225 0.000 1.218 38 P CA -0.061 62.873 63.100 -0.277 0.000 0.780 38 P CB 0.411 31.963 31.700 -0.247 0.000 0.901 39 N N -1.526 117.080 118.700 -0.158 0.000 2.735 39 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 39 N C 0.171 175.580 175.510 -0.168 0.000 1.083 39 N CA 1.095 54.056 53.050 -0.148 0.000 0.703 39 N CB -1.945 36.445 38.487 -0.161 0.000 1.005 39 N HN 0.430 nan 8.380 nan 0.000 0.550 40 V N -2.903 116.936 119.914 -0.125 0.000 3.103 40 V HA 0.728 4.848 4.120 -0.000 0.000 0.318 40 V C 0.334 176.417 176.094 -0.019 0.000 1.114 40 V CA -0.895 61.354 62.300 -0.084 0.000 1.020 40 V CB 2.788 34.595 31.823 -0.027 0.000 1.085 40 V HN 0.184 nan 8.190 nan 0.000 0.446 41 E N 0.979 121.189 120.200 0.016 0.000 2.199 41 E HA 0.523 4.873 4.350 -0.000 0.000 0.265 41 E C -2.317 174.368 176.600 0.142 0.000 0.882 41 E CA -0.731 55.698 56.400 0.049 0.000 0.759 41 E CB 1.998 31.703 29.700 0.009 0.000 1.148 41 E HN 0.817 nan 8.360 nan 0.000 0.412 42 Y N 4.050 124.334 120.300 -0.027 0.000 2.315 42 Y HA 0.340 4.890 4.550 -0.000 0.000 0.324 42 Y C -1.896 173.985 175.900 -0.032 0.000 1.062 42 Y CA -1.240 56.832 58.100 -0.048 0.000 1.159 42 Y CB 1.483 39.883 38.460 -0.101 0.000 1.145 42 Y HN 0.506 nan 8.280 nan 0.000 0.442 43 D N 8.971 129.140 120.400 -0.385 0.000 2.336 43 D HA 0.327 4.966 4.640 -0.000 0.000 0.248 43 D C -2.325 173.726 176.300 -0.414 0.000 1.326 43 D CA -2.079 51.691 54.000 -0.383 0.000 0.973 43 D CB 2.189 42.908 40.800 -0.135 0.000 1.255 43 D HN 0.328 nan 8.370 nan 0.000 0.558 44 P HA -0.062 nan 4.420 nan 0.000 0.228 44 P C 0.500 177.711 177.300 -0.148 0.000 1.151 44 P CA 0.535 63.410 63.100 -0.377 0.000 0.770 44 P CB 0.668 32.137 31.700 -0.386 0.000 0.786 45 D N -0.639 119.692 120.400 -0.115 0.000 2.277 45 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 45 D C 2.021 178.313 176.300 -0.013 0.000 0.962 45 D CA 0.915 54.888 54.000 -0.044 0.000 0.865 45 D CB 0.107 40.889 40.800 -0.030 0.000 0.939 45 D HN 0.213 nan 8.370 nan 0.000 0.510 46 Q N -1.046 118.752 119.800 -0.004 0.000 2.390 46 Q HA 0.160 4.500 4.340 -0.000 0.000 0.216 46 Q C 0.086 176.196 176.000 0.183 0.000 0.916 46 Q CA 0.217 56.059 55.803 0.065 0.000 0.911 46 Q CB 1.152 29.922 28.738 0.052 0.000 1.035 46 Q HN 0.203 nan 8.270 nan 0.000 0.541 47 F N 1.228 121.159 119.950 -0.033 0.000 2.635 47 F HA 0.297 4.824 4.527 -0.000 0.000 0.314 47 F C -2.186 173.632 175.800 0.030 0.000 1.119 47 F CA -2.028 55.982 58.000 0.017 0.000 1.000 47 F CB 1.773 40.782 39.000 0.016 0.000 1.278 47 F HN -0.218 nan 8.300 nan 0.000 0.446 48 P HA 0.118 nan 4.420 nan 0.000 0.226 48 P C 0.388 177.615 177.300 -0.122 0.000 1.153 48 P CA 0.817 63.788 63.100 -0.215 0.000 0.777 48 P CB 0.302 31.918 31.700 -0.140 0.000 0.794 49 G N 0.076 108.645 108.800 -0.385 0.000 2.471 49 G HA2 0.515 4.475 3.960 -0.000 0.000 0.332 49 G HA3 0.515 4.475 3.960 -0.000 0.000 0.332 49 G C -1.364 173.565 174.900 0.050 0.000 1.176 49 G CA -0.750 44.067 45.100 -0.471 0.000 0.949 49 G HN 0.217 nan 8.290 nan 0.000 0.488 50 L N 0.687 121.833 121.223 -0.128 0.000 2.326 50 L HA 0.584 4.923 4.340 -0.000 0.000 0.278 50 L C -0.447 176.427 176.870 0.006 0.000 1.092 50 L CA -0.698 54.138 54.840 -0.006 0.000 0.810 50 L CB 0.625 42.568 42.059 -0.194 0.000 1.153 50 L HN 0.327 nan 8.230 nan 0.000 0.439 51 I N 5.548 126.155 120.570 0.061 0.000 2.321 51 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 51 I C -0.858 175.316 176.117 0.096 0.000 0.998 51 I CA -0.085 61.239 61.300 0.040 0.000 1.227 51 I CB 1.051 39.038 38.000 -0.023 0.000 1.368 51 I HN 0.499 nan 8.210 nan 0.000 0.466 52 F N 6.941 126.862 119.950 -0.049 0.000 2.382 52 F HA 0.520 5.047 4.527 -0.000 0.000 0.361 52 F C -0.136 175.647 175.800 -0.028 0.000 1.109 52 F CA -0.552 57.426 58.000 -0.037 0.000 1.031 52 F CB 0.502 39.482 39.000 -0.033 0.000 1.234 52 F HN 0.360 nan 8.300 nan 0.000 0.445 53 R N 6.668 127.102 120.500 -0.109 0.000 2.346 53 R HA 0.615 4.955 4.340 -0.000 0.000 0.311 53 R C -1.134 175.106 176.300 -0.100 0.000 0.983 53 R CA -0.818 55.255 56.100 -0.044 0.000 0.880 53 R CB 1.922 32.183 30.300 -0.065 0.000 1.100 53 R HN 0.643 nan 8.270 nan 0.000 0.453 54 L N 1.971 123.211 121.223 0.028 0.000 2.334 54 L HA 0.449 4.788 4.340 -0.000 0.000 0.272 54 L C 0.185 177.061 176.870 0.009 0.000 1.020 54 L CA -0.670 54.187 54.840 0.028 0.000 0.812 54 L CB 1.705 43.835 42.059 0.119 0.000 1.264 54 L HN 0.507 nan 8.230 nan 0.000 0.439 55 E N 0.344 120.543 120.200 -0.000 0.000 2.244 55 E HA 0.228 4.577 4.350 -0.000 0.000 0.266 55 E C -0.617 175.990 176.600 0.011 0.000 0.914 55 E CA -0.717 55.682 56.400 -0.001 0.000 0.794 55 E CB 1.910 31.601 29.700 -0.015 0.000 1.210 55 E HN 0.532 nan 8.360 nan 0.000 0.414 56 S N 2.450 118.157 115.700 0.010 0.000 3.272 56 S HA -0.103 4.367 4.470 -0.000 0.000 0.355 56 S C -1.996 172.617 174.600 0.022 0.000 0.875 56 S CA -0.503 57.706 58.200 0.014 0.000 1.357 56 S CB -0.757 62.450 63.200 0.010 0.000 1.069 56 S HN 0.383 nan 8.310 nan 0.000 0.561 57 P HA 0.346 nan 4.420 nan 0.000 0.278 57 P C -0.709 176.606 177.300 0.025 0.000 1.258 57 P CA -0.742 62.372 63.100 0.023 0.000 0.811 57 P CB 0.585 32.300 31.700 0.025 0.000 1.063 58 K N 1.538 121.950 120.400 0.020 0.000 2.363 58 K HA 0.290 4.610 4.320 -0.000 0.000 0.289 58 K C -0.089 176.528 176.600 0.029 0.000 1.063 58 K CA 0.015 56.313 56.287 0.019 0.000 0.967 58 K CB 0.019 32.525 32.500 0.010 0.000 0.987 58 K HN 0.370 nan 8.250 nan 0.000 0.473 59 I N 2.319 122.914 120.570 0.043 0.000 2.647 59 I HA 0.234 4.404 4.170 -0.000 0.000 0.295 59 I C -0.020 176.141 176.117 0.074 0.000 1.078 59 I CA -0.563 60.772 61.300 0.059 0.000 1.048 59 I CB 2.215 40.261 38.000 0.076 0.000 1.239 59 I HN 0.423 nan 8.210 nan 0.000 0.421 60 T N 3.347 117.941 114.554 0.067 0.000 2.824 60 T HA 0.394 4.743 4.350 -0.000 0.000 0.282 60 T C -0.299 174.456 174.700 0.091 0.000 0.993 60 T CA -0.508 61.636 62.100 0.074 0.000 0.967 60 T CB 1.786 70.670 68.868 0.028 0.000 0.960 60 T HN 0.540 nan 8.240 nan 0.000 0.441 61 S N 2.945 118.723 115.700 0.131 0.000 2.519 61 S HA 0.690 5.160 4.470 -0.000 0.000 0.309 61 S C -0.921 173.721 174.600 0.069 0.000 1.100 61 S CA -0.788 57.465 58.200 0.088 0.000 1.059 61 S CB 0.208 63.424 63.200 0.027 0.000 1.008 61 S HN 0.541 nan 8.310 nan 0.000 0.478 62 L N 5.763 127.021 121.223 0.059 0.000 2.287 62 L HA 0.602 4.942 4.340 -0.000 0.000 0.287 62 L C -0.714 176.070 176.870 -0.144 0.000 1.022 62 L CA -0.567 54.261 54.840 -0.021 0.000 0.814 62 L CB 1.365 43.515 42.059 0.151 0.000 1.217 62 L HN 0.559 nan 8.230 nan 0.000 0.420 63 I N 3.273 123.654 120.570 -0.315 0.000 2.355 63 I HA 0.370 4.539 4.170 -0.000 0.000 0.288 63 I C -0.559 175.283 176.117 -0.458 0.000 0.999 63 I CA -0.282 60.865 61.300 -0.255 0.000 1.163 63 I CB 1.095 38.999 38.000 -0.160 0.000 1.316 63 I HN 0.340 nan 8.210 nan 0.000 0.454 64 F N 4.523 124.457 119.950 -0.025 0.000 2.440 64 F HA 0.412 4.938 4.527 -0.000 0.000 0.328 64 F C 1.568 177.324 175.800 -0.073 0.000 1.070 64 F CA -0.747 57.223 58.000 -0.051 0.000 1.011 64 F CB 0.902 39.876 39.000 -0.042 0.000 1.226 64 F HN 0.327 nan 8.300 nan 0.000 0.491 65 K N 0.145 120.600 120.400 0.093 0.000 2.160 65 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 65 K C 1.923 178.549 176.600 0.043 0.000 1.047 65 K CA 1.772 58.074 56.287 0.024 0.000 0.930 65 K CB -0.287 32.231 32.500 0.030 0.000 0.720 65 K HN 0.690 nan 8.250 nan 0.000 0.450 66 S N -0.544 115.200 115.700 0.075 0.000 2.507 66 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 66 S C 1.520 176.143 174.600 0.039 0.000 0.988 66 S CA 0.802 59.028 58.200 0.043 0.000 0.944 66 S CB -0.085 63.131 63.200 0.026 0.000 0.762 66 S HN 0.497 nan 8.310 nan 0.000 0.526 67 G N 0.906 109.739 108.800 0.054 0.000 2.175 67 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 67 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 67 G C -0.026 174.908 174.900 0.057 0.000 0.982 67 G CA 0.174 45.295 45.100 0.034 0.000 0.641 67 G HN 0.770 nan 8.290 nan 0.000 0.527 68 K N 0.478 120.937 120.400 0.100 0.000 2.322 68 K HA 0.597 4.917 4.320 -0.000 0.000 0.283 68 K C 0.164 176.897 176.600 0.222 0.000 1.042 68 K CA -0.402 55.953 56.287 0.113 0.000 0.958 68 K CB 0.321 32.854 32.500 0.054 0.000 0.984 68 K HN 0.288 nan 8.250 nan 0.000 0.473 69 M N 5.385 125.073 119.600 0.146 0.000 2.253 69 M HA 0.267 4.747 4.480 -0.000 0.000 0.314 69 M C -1.636 174.757 176.300 0.154 0.000 1.019 69 M CA -0.855 54.533 55.300 0.147 0.000 0.932 69 M CB 1.651 34.268 32.600 0.029 0.000 1.606 69 M HN 0.321 nan 8.290 nan 0.000 0.430 70 V N 5.657 125.710 119.914 0.233 0.000 2.394 70 V HA 0.491 4.611 4.120 -0.000 0.000 0.282 70 V C -0.529 175.637 176.094 0.121 0.000 1.031 70 V CA -0.645 61.765 62.300 0.183 0.000 0.881 70 V CB 1.496 33.482 31.823 0.271 0.000 0.982 70 V HN 0.673 nan 8.190 nan 0.000 0.451 71 V N 4.131 124.092 119.914 0.078 0.000 2.448 71 V HA 0.628 4.748 4.120 -0.000 0.000 0.295 71 V C 0.062 176.189 176.094 0.055 0.000 1.025 71 V CA -0.204 62.130 62.300 0.057 0.000 0.859 71 V CB 1.962 33.805 31.823 0.033 0.000 0.988 71 V HN 0.949 nan 8.190 nan 0.000 0.431 72 T N 2.545 117.132 114.554 0.054 0.000 2.906 72 T HA 0.702 5.052 4.350 -0.000 0.000 0.295 72 T C 0.646 175.370 174.700 0.039 0.000 1.061 72 T CA 0.772 62.899 62.100 0.045 0.000 1.000 72 T CB 1.639 70.534 68.868 0.045 0.000 1.103 72 T HN 1.348 nan 8.240 nan 0.000 0.486 73 G N 1.659 110.478 108.800 0.033 0.000 2.391 73 G HA2 0.089 4.049 3.960 -0.000 0.000 0.204 73 G HA3 0.089 4.049 3.960 -0.000 0.000 0.204 73 G C 0.485 175.402 174.900 0.029 0.000 1.012 73 G CA 0.068 45.186 45.100 0.030 0.000 0.651 73 G HN 1.335 nan 8.290 nan 0.000 0.494 74 A N 0.451 123.289 122.820 0.031 0.000 2.498 74 A HA 0.629 4.949 4.320 -0.000 0.000 0.239 74 A C 0.947 178.548 177.584 0.028 0.000 1.068 74 A CA 1.250 53.305 52.037 0.029 0.000 0.766 74 A CB 0.261 19.279 19.000 0.029 0.000 1.003 74 A HN 0.411 nan 8.150 nan 0.000 0.497 75 K N 0.381 120.797 120.400 0.027 0.000 2.373 75 K HA 0.172 4.492 4.320 -0.000 0.000 0.202 75 K C -0.075 176.543 176.600 0.030 0.000 1.025 75 K CA 0.662 56.965 56.287 0.027 0.000 1.115 75 K CB 0.318 32.833 32.500 0.025 0.000 0.858 75 K HN 0.823 nan 8.250 nan 0.000 0.525 76 S N -2.312 113.406 115.700 0.029 0.000 2.588 76 S HA 0.194 4.664 4.470 -0.000 0.000 0.269 76 S C 0.666 175.282 174.600 0.027 0.000 1.157 76 S CA -0.794 57.424 58.200 0.030 0.000 0.824 76 S CB 1.504 64.721 63.200 0.028 0.000 1.126 76 S HN -0.097 nan 8.310 nan 0.000 0.464 77 T N 1.408 115.978 114.554 0.027 0.000 2.788 77 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 77 T C 0.932 175.644 174.700 0.019 0.000 1.044 77 T CA 2.048 64.161 62.100 0.022 0.000 1.139 77 T CB -0.683 68.197 68.868 0.020 0.000 0.867 77 T HN 0.676 nan 8.240 nan 0.000 0.454 78 D N 0.866 121.277 120.400 0.018 0.000 2.117 78 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 78 D C 2.188 178.498 176.300 0.018 0.000 0.987 78 D CA 0.935 54.945 54.000 0.016 0.000 0.829 78 D CB -0.260 40.549 40.800 0.015 0.000 0.961 78 D HN 0.465 nan 8.370 nan 0.000 0.460 79 E N -0.268 119.944 120.200 0.021 0.000 2.058 79 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 79 E C 2.017 178.631 176.600 0.023 0.000 0.997 79 E CA 0.408 56.822 56.400 0.023 0.000 0.801 79 E CB -0.079 29.635 29.700 0.024 0.000 0.746 79 E HN 0.069 nan 8.360 nan 0.000 0.450 80 L N 1.088 122.325 121.223 0.023 0.000 1.989 80 L HA -0.209 4.130 4.340 -0.000 0.000 0.211 80 L C 2.026 178.906 176.870 0.017 0.000 1.071 80 L CA 1.692 56.545 54.840 0.022 0.000 0.749 80 L CB -0.430 41.642 42.059 0.021 0.000 0.890 80 L HN 0.182 nan 8.230 nan 0.000 0.431 81 I N -0.587 119.992 120.570 0.015 0.000 2.163 81 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 81 I C 2.456 178.580 176.117 0.012 0.000 1.085 81 I CA 1.605 62.912 61.300 0.011 0.000 1.347 81 I CB -0.397 37.609 38.000 0.010 0.000 1.044 81 I HN 0.264 nan 8.210 nan 0.000 0.408 82 K N 0.736 121.146 120.400 0.016 0.000 2.147 82 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 82 K C 2.208 178.823 176.600 0.025 0.000 1.049 82 K CA 1.437 57.736 56.287 0.019 0.000 0.936 82 K CB -0.235 32.278 32.500 0.022 0.000 0.722 82 K HN 0.344 nan 8.250 nan 0.000 0.446 83 A N 0.862 123.698 122.820 0.027 0.000 1.897 83 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 83 A C 2.338 179.933 177.584 0.018 0.000 1.181 83 A CA 1.129 53.188 52.037 0.035 0.000 0.620 83 A CB -0.528 18.496 19.000 0.040 0.000 0.821 83 A HN 0.058 nan 8.150 nan 0.000 0.443 84 V N 0.341 120.257 119.914 0.002 0.000 2.407 84 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 84 V C 2.434 178.512 176.094 -0.026 0.000 1.055 84 V CA 2.323 64.610 62.300 -0.021 0.000 1.049 84 V CB -0.650 31.165 31.823 -0.014 0.000 0.662 84 V HN 0.534 nan 8.190 nan 0.000 0.455 85 K N -0.304 120.092 120.400 -0.007 0.000 2.057 85 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 85 K C 2.408 179.010 176.600 0.004 0.000 1.050 85 K CA 1.304 57.589 56.287 -0.004 0.000 0.935 85 K CB -0.220 32.282 32.500 0.004 0.000 0.715 85 K HN 0.294 nan 8.250 nan 0.000 0.439 86 R N 1.218 121.731 120.500 0.023 0.000 2.073 86 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 86 R C 2.232 178.569 176.300 0.062 0.000 1.134 86 R CA 1.267 57.402 56.100 0.057 0.000 0.952 86 R CB -0.219 30.132 30.300 0.085 0.000 0.850 86 R HN 0.115 nan 8.270 nan 0.000 0.433 87 I N 0.594 121.156 120.570 -0.013 0.000 2.113 87 I HA -0.324 3.846 4.170 -0.000 0.000 0.238 87 I C 2.313 178.298 176.117 -0.221 0.000 1.070 87 I CA 1.444 62.597 61.300 -0.246 0.000 1.332 87 I CB -0.261 37.495 38.000 -0.407 0.000 1.044 87 I HN 0.220 nan 8.210 nan 0.000 0.402 88 I N 0.638 121.125 120.570 -0.138 0.000 2.264 88 I HA -0.342 3.828 4.170 -0.000 0.000 0.248 88 I C 2.625 178.720 176.117 -0.037 0.000 1.111 88 I CA 1.419 62.664 61.300 -0.091 0.000 1.382 88 I CB -0.470 37.494 38.000 -0.060 0.000 1.060 88 I HN 0.271 nan 8.210 nan 0.000 0.418 89 K N 0.735 121.130 120.400 -0.009 0.000 2.009 89 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 89 K C 2.218 178.844 176.600 0.043 0.000 1.049 89 K CA 2.293 58.589 56.287 0.015 0.000 0.929 89 K CB -0.242 32.275 32.500 0.028 0.000 0.714 89 K HN 0.329 nan 8.250 nan 0.000 0.440 90 T N -0.152 114.473 114.554 0.118 0.000 2.985 90 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 90 T C 1.933 176.798 174.700 0.276 0.000 1.076 90 T CA 0.722 62.961 62.100 0.233 0.000 1.135 90 T CB -0.157 68.966 68.868 0.425 0.000 0.890 90 T HN 0.238 nan 8.240 nan 0.000 0.480 91 L N 0.130 121.438 121.223 0.141 0.000 2.042 91 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 91 L C 3.012 179.941 176.870 0.098 0.000 1.076 91 L CA 1.698 56.604 54.840 0.109 0.000 0.749 91 L CB -0.424 41.619 42.059 -0.027 0.000 0.893 91 L HN 0.292 nan 8.230 nan 0.000 0.432 92 K N 0.270 120.692 120.400 0.037 0.000 2.025 92 K HA -0.210 4.109 4.320 -0.000 0.000 0.207 92 K C 2.105 178.680 176.600 -0.041 0.000 1.049 92 K CA 1.208 57.496 56.287 0.002 0.000 0.933 92 K CB -0.145 32.346 32.500 -0.015 0.000 0.714 92 K HN 0.123 nan 8.250 nan 0.000 0.438 93 K N 0.428 120.767 120.400 -0.101 0.000 2.293 93 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 93 K C 0.432 176.722 176.600 -0.518 0.000 1.045 93 K CA 1.516 57.613 56.287 -0.316 0.000 0.933 93 K CB -0.004 32.240 32.500 -0.426 0.000 0.736 93 K HN 0.221 nan 8.250 nan 0.000 0.463 94 Y N -0.917 119.403 120.300 0.034 0.000 2.720 94 Y HA 0.270 4.820 4.550 -0.000 0.000 0.277 94 Y C 1.068 176.982 175.900 0.023 0.000 1.144 94 Y CA -0.035 58.085 58.100 0.033 0.000 1.221 94 Y CB 1.411 39.900 38.460 0.048 0.000 1.163 94 Y HN 0.277 nan 8.280 nan 0.000 0.537 95 G N 0.092 108.944 108.800 0.086 0.000 2.259 95 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 95 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 95 G C 0.340 175.266 174.900 0.044 0.000 1.001 95 G CA -0.260 44.878 45.100 0.064 0.000 0.627 95 G HN 0.280 nan 8.290 nan 0.000 0.501 96 M N 1.658 121.285 119.600 0.046 0.000 2.246 96 M HA 0.497 4.977 4.480 -0.000 0.000 0.350 96 M C 0.286 176.591 176.300 0.009 0.000 1.406 96 M CA -0.032 55.281 55.300 0.022 0.000 1.089 96 M CB 0.807 33.415 32.600 0.013 0.000 1.782 96 M HN 0.215 nan 8.290 nan 0.000 0.457 97 Q N 4.378 124.181 119.800 0.005 0.000 2.296 97 Q HA 0.405 4.744 4.340 -0.000 0.000 0.257 97 Q C -1.760 174.238 176.000 -0.004 0.000 0.942 97 Q CA -0.324 55.479 55.803 0.000 0.000 0.939 97 Q CB 1.130 29.869 28.738 0.002 0.000 1.198 97 Q HN 0.707 nan 8.270 nan 0.000 0.429 98 L N 4.466 125.685 121.223 -0.007 0.000 2.265 98 L HA 0.418 4.757 4.340 -0.000 0.000 0.289 98 L C 0.528 177.394 176.870 -0.007 0.000 1.033 98 L CA 0.465 55.300 54.840 -0.009 0.000 0.814 98 L CB 1.025 43.076 42.059 -0.013 0.000 1.203 98 L HN 0.844 nan 8.230 nan 0.000 0.423 99 T N 2.690 117.240 114.554 -0.006 0.000 2.458 99 T HA 0.035 4.385 4.350 -0.000 0.000 0.220 99 T C 0.735 175.432 174.700 -0.005 0.000 1.428 99 T CA 1.077 63.174 62.100 -0.005 0.000 1.487 99 T CB -0.593 68.273 68.868 -0.004 0.000 0.919 99 T HN 0.756 nan 8.240 nan 0.000 0.379 100 G N 0.600 109.396 108.800 -0.005 0.000 2.890 100 G HA2 0.491 4.451 3.960 -0.000 0.000 0.189 100 G HA3 0.491 4.451 3.960 -0.000 0.000 0.189 100 G C -0.898 173.998 174.900 -0.006 0.000 1.342 100 G CA -0.751 44.346 45.100 -0.005 0.000 1.026 100 G HN 0.289 nan 8.290 nan 0.000 0.579 101 K N 2.144 122.540 120.400 -0.006 0.000 2.349 101 K HA 0.229 4.549 4.320 -0.000 0.000 0.288 101 K C -2.229 174.367 176.600 -0.006 0.000 1.058 101 K CA -1.106 55.177 56.287 -0.006 0.000 0.953 101 K CB 1.230 33.727 32.500 -0.005 0.000 0.997 101 K HN 0.293 nan 8.250 nan 0.000 0.477 102 P HA 0.185 nan 4.420 nan 0.000 0.280 102 P C -0.680 176.617 177.300 -0.005 0.000 1.244 102 P CA -0.361 62.734 63.100 -0.008 0.000 0.784 102 P CB 0.938 32.630 31.700 -0.013 0.000 0.913 103 K N 2.545 122.943 120.400 -0.003 0.000 2.144 103 K HA 0.477 4.797 4.320 -0.000 0.000 0.270 103 K C 0.118 176.718 176.600 0.000 0.000 1.005 103 K CA -0.588 55.698 56.287 -0.001 0.000 0.932 103 K CB 0.864 33.363 32.500 -0.001 0.000 1.021 103 K HN 0.457 nan 8.250 nan 0.000 0.462 104 I N 2.687 123.258 120.570 0.002 0.000 2.406 104 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 104 I C -0.454 175.667 176.117 0.006 0.000 0.999 104 I CA -0.644 60.659 61.300 0.005 0.000 1.124 104 I CB 1.708 39.711 38.000 0.005 0.000 1.289 104 I HN 0.413 nan 8.210 nan 0.000 0.441 105 Q N 5.996 125.801 119.800 0.008 0.000 2.325 105 Q HA 0.474 4.814 4.340 -0.000 0.000 0.270 105 Q C -0.904 175.103 176.000 0.012 0.000 1.020 105 Q CA -0.986 54.822 55.803 0.008 0.000 0.785 105 Q CB 3.003 31.744 28.738 0.005 0.000 1.259 105 Q HN 0.443 nan 8.270 nan 0.000 0.452 106 I N 3.096 123.674 120.570 0.013 0.000 2.598 106 I HA -0.080 4.090 4.170 -0.000 0.000 0.284 106 I C 1.104 177.230 176.117 0.015 0.000 1.140 106 I CA 0.580 61.891 61.300 0.017 0.000 1.420 106 I CB 0.803 38.815 38.000 0.019 0.000 1.387 106 I HN 0.679 nan 8.210 nan 0.000 0.553 107 Q N 4.502 124.312 119.800 0.017 0.000 2.349 107 Q HA 0.183 4.523 4.340 -0.000 0.000 0.209 107 Q C 0.480 176.489 176.000 0.014 0.000 0.920 107 Q CA 0.628 56.439 55.803 0.013 0.000 0.901 107 Q CB 0.568 29.315 28.738 0.014 0.000 1.021 107 Q HN 0.743 nan 8.270 nan 0.000 0.519 108 N N -0.645 118.066 118.700 0.019 0.000 2.815 108 N HA 0.286 5.026 4.740 -0.000 0.000 0.253 108 N C -1.672 173.851 175.510 0.022 0.000 1.202 108 N CA -0.235 52.827 53.050 0.019 0.000 0.925 108 N CB 1.460 39.957 38.487 0.017 0.000 1.622 108 N HN -0.108 nan 8.380 nan 0.000 0.497 109 I N 2.195 122.778 120.570 0.023 0.000 2.465 109 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 109 I C -0.460 175.670 176.117 0.022 0.000 1.014 109 I CA -0.931 60.384 61.300 0.025 0.000 1.093 109 I CB 2.107 40.124 38.000 0.029 0.000 1.267 109 I HN 0.165 nan 8.210 nan 0.000 0.431 110 V N 5.463 125.391 119.914 0.023 0.000 2.384 110 V HA 0.766 4.885 4.120 -0.000 0.000 0.287 110 V C 0.140 176.247 176.094 0.020 0.000 1.020 110 V CA -0.305 62.008 62.300 0.022 0.000 0.850 110 V CB 1.376 33.213 31.823 0.024 0.000 0.987 110 V HN 0.861 nan 8.190 nan 0.000 0.436 111 A N 4.032 126.862 122.820 0.016 0.000 2.430 111 A HA 0.998 5.317 4.320 -0.000 0.000 0.300 111 A C -0.176 177.416 177.584 0.013 0.000 1.124 111 A CA -0.407 51.634 52.037 0.006 0.000 0.766 111 A CB 2.117 21.105 19.000 -0.019 0.000 1.328 111 A HN 0.971 nan 8.150 nan 0.000 0.424 112 S N -0.530 115.174 115.700 0.006 0.000 2.638 112 S HA 0.942 5.412 4.470 -0.000 0.000 0.302 112 S C -0.396 174.195 174.600 -0.015 0.000 1.096 112 S CA -0.085 58.125 58.200 0.016 0.000 0.953 112 S CB 1.825 65.037 63.200 0.020 0.000 1.107 112 S HN 2.343 nan 8.310 nan 0.000 0.503 113 A N 1.237 124.047 122.820 -0.017 0.000 2.594 113 A HA 0.761 5.081 4.320 -0.000 0.000 0.295 113 A C -1.612 175.917 177.584 -0.091 0.000 1.071 113 A CA -0.971 51.031 52.037 -0.059 0.000 0.685 113 A CB 1.225 20.188 19.000 -0.063 0.000 1.285 113 A HN 0.727 nan 8.150 nan 0.000 0.405 114 N N 1.552 120.144 118.700 -0.181 0.000 2.417 114 N HA 0.404 5.144 4.740 -0.000 0.000 0.274 114 N C 0.553 175.826 175.510 -0.395 0.000 0.987 114 N CA -0.433 52.403 53.050 -0.358 0.000 0.912 114 N CB 1.672 39.771 38.487 -0.646 0.000 1.177 114 N HN 0.584 nan 8.380 nan 0.000 0.490 115 L N 1.217 122.281 121.223 -0.264 0.000 2.341 115 L HA 0.029 4.368 4.340 -0.000 0.000 0.214 115 L C 0.064 176.865 176.870 -0.114 0.000 1.115 115 L CA 0.390 55.135 54.840 -0.158 0.000 0.820 115 L CB -0.304 41.770 42.059 0.024 0.000 0.944 115 L HN 0.639 nan 8.230 nan 0.000 0.452 116 H N -0.610 118.431 119.070 -0.049 0.000 2.839 116 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 116 H C -0.466 174.865 175.328 0.005 0.000 1.224 116 H CA 0.829 56.853 56.048 -0.040 0.000 1.144 116 H CB -1.975 27.735 29.762 -0.087 0.000 1.372 116 H HN 0.272 nan 8.280 nan 0.000 0.408 117 V N -2.995 116.982 119.914 0.104 0.000 3.147 117 V HA 0.607 4.727 4.120 -0.000 0.000 0.306 117 V C 0.204 176.331 176.094 0.056 0.000 1.209 117 V CA -1.286 61.076 62.300 0.102 0.000 1.023 117 V CB 3.235 35.149 31.823 0.152 0.000 1.059 117 V HN -0.015 nan 8.190 nan 0.000 0.435 118 I N 2.442 123.035 120.570 0.038 0.000 2.365 118 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 118 I C 0.036 176.152 176.117 -0.003 0.000 1.004 118 I CA -0.397 60.912 61.300 0.016 0.000 1.311 118 I CB 1.453 39.460 38.000 0.012 0.000 1.401 118 I HN 0.535 nan 8.210 nan 0.000 0.491 119 V N 6.287 126.190 119.914 -0.018 0.000 2.427 119 V HA 0.268 4.388 4.120 -0.000 0.000 0.286 119 V C 0.509 176.555 176.094 -0.080 0.000 1.034 119 V CA -0.889 61.379 62.300 -0.054 0.000 0.893 119 V CB 1.394 33.176 31.823 -0.067 0.000 0.982 119 V HN 0.731 nan 8.190 nan 0.000 0.452 120 N N 3.893 122.540 118.700 -0.090 0.000 2.482 120 N HA 0.270 5.010 4.740 -0.000 0.000 0.242 120 N C 0.961 176.362 175.510 -0.182 0.000 1.100 120 N CA -0.441 52.551 53.050 -0.097 0.000 0.946 120 N CB 0.513 38.966 38.487 -0.057 0.000 1.227 120 N HN 0.708 nan 8.380 nan 0.000 0.508 121 L N 2.227 123.270 121.223 -0.301 0.000 2.093 121 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 121 L C 1.570 178.061 176.870 -0.630 0.000 1.085 121 L CA 0.877 55.346 54.840 -0.619 0.000 0.755 121 L CB -0.289 41.123 42.059 -1.079 0.000 0.904 121 L HN 0.618 nan 8.230 nan 0.000 0.435 122 D N 0.411 120.631 120.400 -0.300 0.000 2.117 122 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 122 D C 2.091 178.407 176.300 0.026 0.000 0.987 122 D CA 1.356 55.363 54.000 0.012 0.000 0.829 122 D CB 0.079 40.975 40.800 0.160 0.000 0.961 122 D HN 0.318 nan 8.370 nan 0.000 0.460 123 K N 0.897 121.294 120.400 -0.005 0.000 2.062 123 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 123 K C 2.138 178.729 176.600 -0.014 0.000 1.051 123 K CA 0.927 57.240 56.287 0.042 0.000 0.941 123 K CB 0.041 32.551 32.500 0.016 0.000 0.719 123 K HN -0.042 nan 8.250 nan 0.000 0.440 124 A N 1.246 124.002 122.820 -0.106 0.000 1.933 124 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 124 A C 2.317 179.817 177.584 -0.140 0.000 1.175 124 A CA 1.781 53.746 52.037 -0.121 0.000 0.628 124 A CB -0.794 18.106 19.000 -0.167 0.000 0.814 124 A HN 0.477 nan 8.150 nan 0.000 0.444 125 A N -1.070 121.599 122.820 -0.252 0.000 1.948 125 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 125 A C 1.804 179.121 177.584 -0.446 0.000 1.177 125 A CA 1.637 53.451 52.037 -0.372 0.000 0.636 125 A CB -0.729 17.967 19.000 -0.507 0.000 0.815 125 A HN 0.561 nan 8.150 nan 0.000 0.449 126 F N -1.298 118.680 119.950 0.046 0.000 2.727 126 F HA 0.294 4.821 4.527 0.000 0.000 0.302 126 F C 1.505 177.321 175.800 0.027 0.000 1.097 126 F CA 0.051 58.076 58.000 0.041 0.000 1.330 126 F CB 0.274 39.297 39.000 0.038 0.000 1.084 126 F HN 0.060 nan 8.300 nan 0.000 0.578 127 L N -0.708 120.585 121.223 0.116 0.000 2.609 127 L HA 0.243 4.583 4.340 -0.000 0.000 0.230 127 L C 0.437 177.339 176.870 0.053 0.000 1.087 127 L CA 0.166 55.053 54.840 0.079 0.000 0.874 127 L CB 0.230 42.316 42.059 0.046 0.000 1.114 127 L HN 0.011 nan 8.230 nan 0.000 0.488 128 L N -0.593 120.657 121.223 0.044 0.000 2.400 128 L HA 0.343 4.683 4.340 -0.000 0.000 0.264 128 L C 0.395 177.336 176.870 0.119 0.000 1.061 128 L CA -0.514 54.374 54.840 0.080 0.000 0.799 128 L CB 1.124 43.232 42.059 0.082 0.000 1.240 128 L HN -0.055 nan 8.230 nan 0.000 0.461 129 E N 0.260 120.562 120.200 0.171 0.000 2.405 129 E HA 0.232 4.582 4.350 -0.000 0.000 0.249 129 E C -0.455 176.186 176.600 0.068 0.000 1.028 129 E CA -0.606 55.856 56.400 0.104 0.000 0.897 129 E CB 0.690 30.434 29.700 0.074 0.000 1.262 129 E HN 0.527 nan 8.360 nan 0.000 0.442 130 N N 0.778 119.446 118.700 -0.052 0.000 2.714 130 N HA -0.262 4.478 4.740 -0.000 0.000 0.252 130 N C -0.650 174.735 175.510 -0.209 0.000 1.014 130 N CA 1.064 53.996 53.050 -0.197 0.000 0.735 130 N CB -1.796 36.439 38.487 -0.421 0.000 0.924 130 N HN 0.571 nan 8.380 nan 0.000 0.540 131 N N -0.837 117.831 118.700 -0.053 0.000 2.610 131 N HA 0.649 5.389 4.740 -0.000 0.000 0.264 131 N C -1.083 174.433 175.510 0.010 0.000 1.348 131 N CA -0.986 52.065 53.050 0.001 0.000 0.819 131 N CB 1.506 40.059 38.487 0.110 0.000 1.521 131 N HN 0.172 nan 8.380 nan 0.000 0.497 132 M N 1.567 121.191 119.600 0.041 0.000 2.326 132 M HA 0.472 4.951 4.480 -0.000 0.000 0.306 132 M C -2.102 174.284 176.300 0.144 0.000 1.054 132 M CA -0.795 54.539 55.300 0.056 0.000 0.922 132 M CB 1.425 34.052 32.600 0.044 0.000 1.632 132 M HN 0.823 nan 8.290 nan 0.000 0.436 133 Y N 4.229 124.496 120.300 -0.055 0.000 2.475 133 Y HA 0.436 4.986 4.550 -0.000 0.000 0.343 133 Y C -1.612 174.262 175.900 -0.044 0.000 1.068 133 Y CA -0.699 57.362 58.100 -0.065 0.000 1.307 133 Y CB 0.923 39.294 38.460 -0.149 0.000 1.097 133 Y HN 0.646 nan 8.280 nan 0.000 0.530 134 E N 7.498 127.505 120.200 -0.323 0.000 2.675 134 E HA 0.254 4.604 4.350 -0.000 0.000 0.236 134 E C -2.232 174.178 176.600 -0.315 0.000 1.059 134 E CA -1.888 54.334 56.400 -0.296 0.000 0.775 134 E CB 1.543 31.183 29.700 -0.100 0.000 1.356 134 E HN 0.400 nan 8.360 nan 0.000 0.403 135 P HA -0.195 nan 4.420 nan 0.000 0.217 135 P C 0.965 178.186 177.300 -0.132 0.000 1.148 135 P CA 1.122 64.031 63.100 -0.318 0.000 0.828 135 P CB 0.615 32.120 31.700 -0.324 0.000 0.783 136 E N -0.371 119.766 120.200 -0.105 0.000 2.204 136 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 136 E C 2.062 178.660 176.600 -0.003 0.000 0.990 136 E CA 1.014 57.389 56.400 -0.042 0.000 0.821 136 E CB -0.198 29.481 29.700 -0.035 0.000 0.750 136 E HN 0.397 nan 8.360 nan 0.000 0.477 137 Q N -1.239 118.566 119.800 0.009 0.000 2.259 137 Q HA 0.114 4.454 4.340 -0.000 0.000 0.201 137 Q C 0.313 176.423 176.000 0.182 0.000 0.938 137 Q CA 0.280 56.125 55.803 0.070 0.000 0.872 137 Q CB 0.475 29.247 28.738 0.057 0.000 0.971 137 Q HN 0.144 nan 8.270 nan 0.000 0.494 138 F N 0.062 120.004 119.950 -0.013 0.000 2.623 138 F HA 0.341 4.868 4.527 -0.000 0.000 0.323 138 F C -2.422 173.411 175.800 0.054 0.000 1.158 138 F CA -2.418 55.600 58.000 0.031 0.000 1.030 138 F CB 1.745 40.758 39.000 0.021 0.000 1.280 138 F HN -0.204 nan 8.300 nan 0.000 0.474 139 P HA 0.129 nan 4.420 nan 0.000 0.223 139 P C 0.448 177.514 177.300 -0.391 0.000 1.151 139 P CA 1.069 63.953 63.100 -0.360 0.000 0.787 139 P CB 0.224 31.834 31.700 -0.148 0.000 0.788 140 G N -0.780 107.303 108.800 -1.195 0.000 2.552 140 G HA2 0.523 4.483 3.960 -0.000 0.000 0.318 140 G HA3 0.523 4.483 3.960 -0.000 0.000 0.318 140 G C -1.405 173.449 174.900 -0.076 0.000 1.240 140 G CA -0.631 44.023 45.100 -0.742 0.000 1.002 140 G HN 0.181 nan 8.290 nan 0.000 0.493 141 L N -0.098 121.084 121.223 -0.069 0.000 2.289 141 L HA 0.649 4.989 4.340 -0.000 0.000 0.285 141 L C -0.610 176.326 176.870 0.110 0.000 1.049 141 L CA -0.775 54.109 54.840 0.073 0.000 0.804 141 L CB 0.963 42.949 42.059 -0.122 0.000 1.195 141 L HN 0.303 nan 8.230 nan 0.000 0.428 142 I N 4.977 125.639 120.570 0.152 0.000 2.354 142 I HA 0.244 4.413 4.170 -0.000 0.000 0.292 142 I C -1.339 174.839 176.117 0.103 0.000 0.989 142 I CA -0.588 60.766 61.300 0.089 0.000 1.188 142 I CB 1.488 39.497 38.000 0.014 0.000 1.342 142 I HN 0.548 nan 8.210 nan 0.000 0.457 143 Y N 6.646 126.929 120.300 -0.028 0.000 2.331 143 Y HA 0.421 4.971 4.550 -0.000 0.000 0.334 143 Y C -0.241 175.645 175.900 -0.023 0.000 0.960 143 Y CA -0.858 57.227 58.100 -0.026 0.000 1.130 143 Y CB 1.173 39.617 38.460 -0.027 0.000 1.164 143 Y HN 0.465 nan 8.280 nan 0.000 0.458 144 R N 7.827 128.030 120.500 -0.494 0.000 2.204 144 R HA 0.354 4.693 4.340 -0.000 0.000 0.341 144 R C -0.854 175.155 176.300 -0.485 0.000 1.035 144 R CA -0.420 55.478 56.100 -0.337 0.000 0.887 144 R CB 0.434 30.589 30.300 -0.242 0.000 1.114 144 R HN 0.912 nan 8.270 nan 0.000 0.473 145 M N 3.904 123.405 119.600 -0.166 0.000 2.277 145 M HA 0.151 4.631 4.480 -0.000 0.000 0.350 145 M C -0.211 176.087 176.300 -0.003 0.000 1.180 145 M CA -0.066 55.244 55.300 0.018 0.000 1.103 145 M CB 1.340 34.090 32.600 0.250 0.000 1.577 145 M HN 0.583 nan 8.290 nan 0.000 0.459 146 D N 2.401 122.811 120.400 0.016 0.000 2.323 146 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 146 D C -0.398 175.918 176.300 0.026 0.000 0.973 146 D CA 1.029 55.032 54.000 0.006 0.000 0.890 146 D CB 0.460 41.259 40.800 -0.003 0.000 1.011 146 D HN 0.642 nan 8.370 nan 0.000 0.499 147 E N 1.501 121.729 120.200 0.047 0.000 2.325 147 E HA 0.235 4.585 4.350 -0.000 0.000 0.248 147 E C -2.463 174.169 176.600 0.055 0.000 0.912 147 E CA -1.672 54.754 56.400 0.042 0.000 0.782 147 E CB 2.932 32.653 29.700 0.034 0.000 1.264 147 E HN 0.039 nan 8.360 nan 0.000 0.417 148 P HA 0.067 nan 4.420 nan 0.000 0.274 148 P C -0.462 176.862 177.300 0.040 0.000 1.256 148 P CA -0.542 62.582 63.100 0.040 0.000 0.795 148 P CB 0.889 32.613 31.700 0.040 0.000 1.038 149 R N 0.962 121.477 120.500 0.025 0.000 2.612 149 R HA 0.332 4.671 4.340 -0.000 0.000 0.273 149 R C -0.186 176.124 176.300 0.016 0.000 1.376 149 R CA -0.221 55.887 56.100 0.014 0.000 1.171 149 R CB -0.980 29.322 30.300 0.004 0.000 1.151 149 R HN 0.373 nan 8.270 nan 0.000 0.560 150 V N 0.106 120.035 119.914 0.026 0.000 3.160 150 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 150 V C -0.771 175.339 176.094 0.028 0.000 1.181 150 V CA -1.014 61.303 62.300 0.028 0.000 1.047 150 V CB 2.244 34.093 31.823 0.044 0.000 1.068 150 V HN 0.091 nan 8.190 nan 0.000 0.441 151 V N 2.533 122.459 119.914 0.020 0.000 2.495 151 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 151 V C -0.307 175.812 176.094 0.041 0.000 1.031 151 V CA -0.436 61.873 62.300 0.014 0.000 0.871 151 V CB 1.471 33.280 31.823 -0.023 0.000 0.988 151 V HN 0.773 nan 8.190 nan 0.000 0.432 152 L N 5.556 126.827 121.223 0.081 0.000 2.329 152 L HA 0.624 4.964 4.340 -0.000 0.000 0.279 152 L C -0.784 176.111 176.870 0.043 0.000 1.014 152 L CA -0.581 54.306 54.840 0.078 0.000 0.814 152 L CB 1.783 43.915 42.059 0.123 0.000 1.257 152 L HN 0.368 nan 8.230 nan 0.000 0.424 153 L N 4.705 125.935 121.223 0.013 0.000 2.305 153 L HA 0.584 4.923 4.340 -0.000 0.000 0.284 153 L C -0.617 176.165 176.870 -0.146 0.000 1.013 153 L CA -0.377 54.441 54.840 -0.037 0.000 0.819 153 L CB 1.872 43.944 42.059 0.022 0.000 1.227 153 L HN 0.500 nan 8.230 nan 0.000 0.417 154 I N 2.911 123.328 120.570 -0.254 0.000 2.436 154 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 154 I C -0.726 175.131 176.117 -0.434 0.000 1.010 154 I CA -0.349 60.806 61.300 -0.241 0.000 1.098 154 I CB 1.777 39.700 38.000 -0.127 0.000 1.266 154 I HN 0.322 nan 8.210 nan 0.000 0.434 155 F N 2.466 122.403 119.950 -0.021 0.000 2.483 155 F HA 0.234 4.761 4.527 -0.000 0.000 0.329 155 F C 1.672 177.427 175.800 -0.074 0.000 1.064 155 F CA -0.462 57.501 58.000 -0.061 0.000 0.986 155 F CB 1.754 40.721 39.000 -0.054 0.000 1.218 155 F HN 0.550 nan 8.300 nan 0.000 0.484 156 S N -0.681 115.084 115.700 0.109 0.000 2.419 156 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 156 S C 1.846 176.469 174.600 0.039 0.000 1.016 156 S CA 1.203 59.417 58.200 0.023 0.000 0.974 156 S CB -0.900 62.304 63.200 0.007 0.000 0.786 156 S HN 0.694 nan 8.310 nan 0.000 0.492 157 S N 0.538 116.279 115.700 0.067 0.000 2.555 157 S HA 0.342 4.812 4.470 -0.000 0.000 0.230 157 S C 1.714 176.326 174.600 0.019 0.000 0.978 157 S CA 0.770 58.987 58.200 0.029 0.000 0.934 157 S CB -0.812 62.389 63.200 0.001 0.000 0.766 157 S HN 1.540 nan 8.310 nan 0.000 0.533 158 G N 0.505 109.330 108.800 0.041 0.000 2.194 158 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 158 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 158 G C 0.047 174.952 174.900 0.008 0.000 0.987 158 G CA 0.119 45.224 45.100 0.009 0.000 0.635 158 G HN 0.810 nan 8.290 nan 0.000 0.520 159 K N 0.984 121.424 120.400 0.066 0.000 2.326 159 K HA 0.719 5.039 4.320 -0.000 0.000 0.275 159 K C 0.347 177.093 176.600 0.242 0.000 1.018 159 K CA 0.159 56.504 56.287 0.098 0.000 0.962 159 K CB 0.236 32.772 32.500 0.059 0.000 0.953 159 K HN 0.306 nan 8.250 nan 0.000 0.475 160 M N 2.886 122.584 119.600 0.162 0.000 2.593 160 M HA 0.411 4.891 4.480 -0.000 0.000 0.290 160 M C -1.399 174.988 176.300 0.145 0.000 1.244 160 M CA -1.268 54.121 55.300 0.148 0.000 0.857 160 M CB 2.513 35.146 32.600 0.056 0.000 1.738 160 M HN 0.244 nan 8.290 nan 0.000 0.461 161 V N 2.536 122.532 119.914 0.136 0.000 2.604 161 V HA 0.598 4.717 4.120 -0.000 0.000 0.305 161 V C -1.117 175.013 176.094 0.060 0.000 1.043 161 V CA -0.634 61.732 62.300 0.110 0.000 0.888 161 V CB 2.160 34.075 31.823 0.153 0.000 0.995 161 V HN 0.619 nan 8.190 nan 0.000 0.429 162 I N 3.539 124.133 120.570 0.040 0.000 2.447 162 I HA 0.625 4.795 4.170 -0.000 0.000 0.287 162 I C -0.020 176.111 176.117 0.024 0.000 1.023 162 I CA 0.066 61.383 61.300 0.028 0.000 1.083 162 I CB 2.118 40.126 38.000 0.014 0.000 1.245 162 I HN 0.651 nan 8.210 nan 0.000 0.434 163 T N 3.164 117.730 114.554 0.021 0.000 2.906 163 T HA 0.694 5.044 4.350 -0.000 0.000 0.295 163 T C 0.530 175.238 174.700 0.014 0.000 1.075 163 T CA 0.257 62.366 62.100 0.016 0.000 1.005 163 T CB 1.560 70.433 68.868 0.009 0.000 1.136 163 T HN 1.005 nan 8.240 nan 0.000 0.498 164 G N 1.359 110.166 108.800 0.012 0.000 2.278 164 G HA2 0.083 4.042 3.960 -0.000 0.000 0.210 164 G HA3 0.083 4.042 3.960 -0.000 0.000 0.210 164 G C 0.424 175.332 174.900 0.015 0.000 1.000 164 G CA 0.087 45.194 45.100 0.010 0.000 0.635 164 G HN 1.302 nan 8.290 nan 0.000 0.495 165 A N 0.150 122.982 122.820 0.020 0.000 2.351 165 A HA 0.735 5.055 4.320 -0.000 0.000 0.257 165 A C 0.957 178.555 177.584 0.024 0.000 1.087 165 A CA 0.941 52.992 52.037 0.025 0.000 0.798 165 A CB 0.465 19.484 19.000 0.031 0.000 1.033 165 A HN 0.339 nan 8.150 nan 0.000 0.488 166 K N 0.083 120.497 120.400 0.024 0.000 2.374 166 K HA 0.150 4.470 4.320 -0.000 0.000 0.202 166 K C -0.117 176.499 176.600 0.027 0.000 1.040 166 K CA 0.328 56.629 56.287 0.023 0.000 1.085 166 K CB 0.595 33.105 32.500 0.017 0.000 0.873 166 K HN 0.665 nan 8.250 nan 0.000 0.539 167 R N 0.180 120.700 120.500 0.034 0.000 2.673 167 R HA 0.119 4.459 4.340 -0.000 0.000 0.281 167 R C 0.236 176.573 176.300 0.061 0.000 0.991 167 R CA -0.409 55.715 56.100 0.041 0.000 0.896 167 R CB 1.736 32.057 30.300 0.035 0.000 1.201 167 R HN 0.009 nan 8.270 nan 0.000 0.457 168 E N 1.526 121.771 120.200 0.074 0.000 2.153 168 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 168 E C 0.735 177.451 176.600 0.193 0.000 0.988 168 E CA 2.252 58.730 56.400 0.130 0.000 0.811 168 E CB 0.194 29.969 29.700 0.125 0.000 0.746 168 E HN 0.674 nan 8.360 nan 0.000 0.466 169 D N 0.354 120.821 120.400 0.112 0.000 2.178 169 D HA -0.211 4.429 4.640 -0.000 0.000 0.202 169 D C 1.425 177.796 176.300 0.118 0.000 0.974 169 D CA 1.253 55.317 54.000 0.107 0.000 0.841 169 D CB -0.454 40.367 40.800 0.036 0.000 0.953 169 D HN 0.424 nan 8.370 nan 0.000 0.478 170 E N 0.390 120.641 120.200 0.085 0.000 2.110 170 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 170 E C 2.323 178.965 176.600 0.070 0.000 0.988 170 E CA 0.969 57.408 56.400 0.066 0.000 0.804 170 E CB -0.027 29.702 29.700 0.048 0.000 0.745 170 E HN 0.169 nan 8.360 nan 0.000 0.458 171 V N 1.541 121.498 119.914 0.071 0.000 2.255 171 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 171 V C 2.204 178.284 176.094 -0.023 0.000 1.051 171 V CA 1.941 64.248 62.300 0.012 0.000 1.018 171 V CB -0.706 31.101 31.823 -0.027 0.000 0.641 171 V HN 0.378 nan 8.190 nan 0.000 0.445 172 H N -0.022 119.072 119.070 0.040 0.000 2.387 172 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 172 H C 2.421 177.764 175.328 0.026 0.000 1.090 172 H CA 1.921 57.995 56.048 0.044 0.000 1.332 172 H CB 0.042 29.823 29.762 0.030 0.000 1.386 172 H HN 0.414 nan 8.280 nan 0.000 0.516 173 K N 0.996 121.472 120.400 0.127 0.000 2.026 173 K HA -0.119 4.200 4.320 -0.000 0.000 0.208 173 K C 2.422 179.054 176.600 0.054 0.000 1.048 173 K CA 1.163 57.489 56.287 0.064 0.000 0.929 173 K CB -0.043 32.488 32.500 0.052 0.000 0.713 173 K HN 0.157 nan 8.250 nan 0.000 0.439 174 A N 0.701 123.555 122.820 0.056 0.000 1.908 174 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 174 A C 2.258 179.878 177.584 0.060 0.000 1.181 174 A CA 1.807 53.877 52.037 0.056 0.000 0.627 174 A CB -0.708 18.325 19.000 0.054 0.000 0.818 174 A HN 0.195 nan 8.150 nan 0.000 0.445 175 V N 0.264 120.217 119.914 0.064 0.000 2.261 175 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 175 V C 2.592 178.813 176.094 0.211 0.000 1.047 175 V CA 2.469 64.835 62.300 0.110 0.000 1.015 175 V CB -0.647 31.225 31.823 0.082 0.000 0.642 175 V HN 0.645 nan 8.190 nan 0.000 0.446 176 K N 1.027 121.524 120.400 0.162 0.000 2.063 176 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 176 K C 2.129 178.814 176.600 0.141 0.000 1.048 176 K CA 1.927 58.260 56.287 0.077 0.000 0.928 176 K CB -0.463 31.908 32.500 -0.215 0.000 0.713 176 K HN 0.399 nan 8.250 nan 0.000 0.442 177 K N -0.262 120.183 120.400 0.075 0.000 2.032 177 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 177 K C 2.064 178.676 176.600 0.020 0.000 1.048 177 K CA 1.674 57.987 56.287 0.044 0.000 0.927 177 K CB -0.301 32.216 32.500 0.029 0.000 0.712 177 K HN 0.192 nan 8.250 nan 0.000 0.441 178 I N 0.672 121.245 120.570 0.005 0.000 2.353 178 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 178 I C 1.817 177.926 176.117 -0.014 0.000 1.119 178 I CA 0.896 62.137 61.300 -0.099 0.000 1.417 178 I CB -0.296 37.606 38.000 -0.163 0.000 1.078 178 I HN 0.230 nan 8.210 nan 0.000 0.421 179 F N 1.454 121.401 119.950 -0.006 0.000 2.075 179 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 179 F C 2.167 177.985 175.800 0.030 0.000 1.113 179 F CA 2.110 60.136 58.000 0.043 0.000 1.218 179 F CB -0.580 38.533 39.000 0.189 0.000 0.984 179 F HN 0.111 nan 8.300 nan 0.000 0.472 180 D N 0.489 120.937 120.400 0.081 0.000 2.149 180 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 180 D C 2.183 178.400 176.300 -0.138 0.000 0.990 180 D CA 1.378 55.349 54.000 -0.048 0.000 0.839 180 D CB -0.301 40.536 40.800 0.063 0.000 0.948 180 D HN 0.387 nan 8.370 nan 0.000 0.460 181 K N 0.110 120.441 120.400 -0.114 0.000 2.025 181 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 181 K C 2.321 178.821 176.600 -0.166 0.000 1.049 181 K CA 0.535 56.747 56.287 -0.125 0.000 0.933 181 K CB -0.152 32.265 32.500 -0.138 0.000 0.714 181 K HN 0.126 nan 8.250 nan 0.000 0.438 182 L N 0.658 121.751 121.223 -0.216 0.000 2.083 182 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 182 L C 2.331 179.050 176.870 -0.251 0.000 1.083 182 L CA 0.840 55.546 54.840 -0.223 0.000 0.752 182 L CB -0.464 41.460 42.059 -0.224 0.000 0.899 182 L HN -0.001 nan 8.230 nan 0.000 0.433 183 V N -0.206 119.488 119.914 -0.367 0.000 2.307 183 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 183 V C 2.506 178.496 176.094 -0.172 0.000 1.045 183 V CA 1.941 64.051 62.300 -0.317 0.000 1.024 183 V CB -0.422 31.149 31.823 -0.419 0.000 0.651 183 V HN 0.512 nan 8.190 nan 0.000 0.449 184 E N 0.105 120.218 120.200 -0.145 0.000 2.118 184 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 184 E C 1.904 178.463 176.600 -0.069 0.000 0.992 184 E CA 1.278 57.628 56.400 -0.085 0.000 0.804 184 E CB -0.086 29.574 29.700 -0.066 0.000 0.741 184 E HN 0.589 nan 8.360 nan 0.000 0.458 185 L N 0.538 121.712 121.223 -0.081 0.000 2.591 185 L HA 0.035 4.375 4.340 -0.000 0.000 0.228 185 L C 0.333 177.169 176.870 -0.056 0.000 1.133 185 L CA 0.138 54.943 54.840 -0.058 0.000 0.880 185 L CB -0.145 41.879 42.059 -0.058 0.000 1.033 185 L HN 0.133 nan 8.230 nan 0.000 0.450 186 D N -1.087 119.269 120.400 -0.073 0.000 2.705 186 D HA -0.232 4.408 4.640 -0.000 0.000 0.240 186 D C 0.397 176.660 176.300 -0.061 0.000 1.137 186 D CA 0.353 54.315 54.000 -0.063 0.000 0.677 186 D CB -1.205 39.572 40.800 -0.038 0.000 1.049 186 D HN 0.313 nan 8.370 nan 0.000 0.427 187 C N -0.063 119.186 119.300 -0.086 0.000 3.104 187 C HA 0.433 4.893 4.460 -0.000 0.000 0.284 187 C C 0.635 175.574 174.990 -0.085 0.000 1.326 187 C CA 0.107 59.075 59.018 -0.082 0.000 1.725 187 C CB -0.901 26.780 27.740 -0.098 0.000 2.156 187 C HN 0.436 nan 8.230 nan 0.000 0.638 188 V N -1.660 118.201 119.914 -0.089 0.000 3.001 188 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 188 V C -1.084 174.990 176.094 -0.034 0.000 1.099 188 V CA -0.756 61.506 62.300 -0.064 0.000 0.989 188 V CB 1.936 33.708 31.823 -0.086 0.000 1.040 188 V HN 0.175 nan 8.190 nan 0.000 0.434 189 K N 2.030 122.428 120.400 -0.005 0.000 2.477 189 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 189 K C -3.037 173.582 176.600 0.031 0.000 0.952 189 K CA -1.853 54.439 56.287 0.008 0.000 0.826 189 K CB 2.704 35.206 32.500 0.004 0.000 1.331 189 K HN 0.468 nan 8.250 nan 0.000 0.437 190 P HA 0.046 nan 4.420 nan 0.000 0.269 190 P C -0.206 177.116 177.300 0.038 0.000 1.215 190 P CA -0.423 62.704 63.100 0.046 0.000 0.780 190 P CB 0.571 32.293 31.700 0.037 0.000 0.898 191 V N 0.000 119.940 119.914 0.044 0.000 2.409 191 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 191 V CA 0.000 62.322 62.300 0.037 0.000 1.235 191 V CB 0.000 31.854 31.823 0.051 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556