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 1z8w_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MILEAVKVAI DATA SEQUENCE EVALEELL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.073 122.508 120.400 0.058 0.000 2.378 2 K HA 0.877 5.197 4.320 -0.000 0.000 0.252 2 K C -1.073 175.583 176.600 0.092 0.000 0.931 2 K CA -0.860 55.509 56.287 0.136 0.000 0.794 2 K CB 3.250 35.817 32.500 0.112 0.000 1.181 2 K HN 0.416 nan 8.250 nan 0.000 0.425 3 V N 3.817 123.824 119.914 0.154 0.000 2.540 3 V HA 0.381 4.501 4.120 -0.000 0.000 0.302 3 V C -0.594 175.569 176.094 0.115 0.000 1.035 3 V CA -0.952 61.391 62.300 0.073 0.000 0.873 3 V CB 1.833 33.671 31.823 0.026 0.000 0.992 3 V HN 0.639 nan 8.190 nan 0.000 0.428 4 L N 5.689 126.910 121.223 -0.004 0.000 2.296 4 L HA 0.713 5.053 4.340 -0.000 0.000 0.286 4 L C -1.168 175.627 176.870 -0.124 0.000 1.023 4 L CA -0.402 54.420 54.840 -0.030 0.000 0.812 4 L CB 1.779 43.779 42.059 -0.097 0.000 1.223 4 L HN 0.459 nan 8.230 nan 0.000 0.421 5 V N 3.396 123.258 119.914 -0.086 0.000 2.487 5 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 5 V C 0.189 176.206 176.094 -0.127 0.000 1.028 5 V CA -0.458 61.753 62.300 -0.149 0.000 0.860 5 V CB 2.142 33.904 31.823 -0.102 0.000 0.991 5 V HN 0.889 nan 8.190 nan 0.000 0.427 6 T N 1.486 115.935 114.554 -0.175 0.000 2.932 6 T HA 0.918 5.268 4.350 -0.000 0.000 0.289 6 T C -0.031 174.543 174.700 -0.211 0.000 1.039 6 T CA -0.323 61.687 62.100 -0.149 0.000 1.024 6 T CB 2.156 70.972 68.868 -0.088 0.000 1.090 6 T HN 0.977 nan 8.240 nan 0.000 0.496 7 G N 0.090 108.762 108.800 -0.215 0.000 2.798 7 G HA2 0.723 4.683 3.960 -0.000 0.000 0.286 7 G HA3 0.723 4.683 3.960 -0.000 0.000 0.286 7 G C -1.848 172.906 174.900 -0.243 0.000 1.389 7 G CA -1.066 43.945 45.100 -0.149 0.000 0.894 7 G HN 0.641 nan 8.290 nan 0.000 0.488 8 F N 0.045 120.054 119.950 0.098 0.000 2.561 8 F HA 0.411 4.938 4.527 -0.000 0.000 0.321 8 F C 0.829 176.709 175.800 0.134 0.000 1.065 8 F CA -0.813 57.248 58.000 0.101 0.000 0.934 8 F CB 2.203 41.263 39.000 0.100 0.000 1.215 8 F HN 0.690 nan 8.300 nan 0.000 0.471 9 E N 2.021 122.436 120.200 0.357 0.000 2.376 9 E HA 0.347 4.697 4.350 -0.000 0.000 0.254 9 E C -2.728 174.065 176.600 0.323 0.000 1.213 9 E CA -1.850 54.702 56.400 0.254 0.000 0.945 9 E CB 0.087 29.898 29.700 0.185 0.000 1.057 9 E HN 0.140 nan 8.360 nan 0.000 0.479 10 P HA 0.102 nan 4.420 nan 0.000 0.269 10 P C -1.066 176.413 177.300 0.299 0.000 1.215 10 P CA 0.204 63.433 63.100 0.216 0.000 0.780 10 P CB 0.137 31.901 31.700 0.106 0.000 0.898 11 F N -2.790 117.211 119.950 0.085 0.000 2.741 11 F HA 0.639 5.166 4.527 -0.000 0.000 0.313 11 F C 0.694 176.539 175.800 0.074 0.000 1.153 11 F CA -0.534 57.511 58.000 0.075 0.000 0.931 11 F CB 0.462 39.509 39.000 0.079 0.000 1.335 11 F HN 0.541 nan 8.300 nan 0.000 0.460 12 G N 0.255 109.123 108.800 0.113 0.000 2.203 12 G HA2 0.224 4.184 3.960 -0.000 0.000 0.263 12 G HA3 0.224 4.184 3.960 -0.000 0.000 0.263 12 G C 1.281 176.134 174.900 -0.077 0.000 1.012 12 G CA 1.219 46.309 45.100 -0.016 0.000 0.749 12 G HN 2.765 nan 8.290 nan 0.000 0.512 13 G N -1.735 107.039 108.800 -0.044 0.000 2.234 13 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.235 13 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.235 13 G C 0.254 175.118 174.900 -0.059 0.000 0.997 13 G CA 0.707 45.784 45.100 -0.038 0.000 0.623 13 G HN 0.933 nan 8.290 nan 0.000 0.514 14 E N 0.536 120.668 120.200 -0.112 0.000 2.398 14 E HA 0.341 4.690 4.350 -0.000 0.000 0.263 14 E C 1.149 177.723 176.600 -0.044 0.000 1.046 14 E CA 0.002 56.347 56.400 -0.092 0.000 0.908 14 E CB 0.836 30.453 29.700 -0.138 0.000 0.963 14 E HN 0.246 nan 8.360 nan 0.000 0.431 15 K N 1.064 121.448 120.400 -0.027 0.000 2.228 15 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 15 K C 0.963 177.569 176.600 0.011 0.000 1.051 15 K CA 0.589 56.871 56.287 -0.007 0.000 0.960 15 K CB -0.054 32.438 32.500 -0.013 0.000 0.743 15 K HN 0.552 nan 8.250 nan 0.000 0.458 16 I N -3.546 117.034 120.570 0.017 0.000 3.174 16 I HA 0.486 4.656 4.170 -0.000 0.000 0.313 16 I C -1.404 174.762 176.117 0.083 0.000 1.155 16 I CA -1.148 60.179 61.300 0.046 0.000 0.977 16 I CB 2.346 40.365 38.000 0.032 0.000 1.248 16 I HN -0.276 nan 8.210 nan 0.000 0.453 17 N N 3.762 122.538 118.700 0.127 0.000 2.519 17 N HA 0.401 5.140 4.740 -0.000 0.000 0.286 17 N C -2.207 173.416 175.510 0.189 0.000 1.079 17 N CA -2.098 51.072 53.050 0.200 0.000 0.878 17 N CB 2.501 41.164 38.487 0.293 0.000 1.375 17 N HN 0.462 nan 8.380 nan 0.000 0.514 18 P HA -0.138 nan 4.420 nan 0.000 0.219 18 P C 1.058 178.518 177.300 0.267 0.000 1.146 18 P CA 1.385 64.626 63.100 0.234 0.000 0.808 18 P CB 0.041 31.917 31.700 0.294 0.000 0.779 19 T N -2.910 111.788 114.554 0.239 0.000 3.035 19 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 19 T C 1.868 176.658 174.700 0.150 0.000 1.109 19 T CA 0.893 63.107 62.100 0.191 0.000 1.119 19 T CB -0.634 68.350 68.868 0.195 0.000 0.900 19 T HN 0.240 nan 8.240 nan 0.000 0.503 20 E N 1.255 121.550 120.200 0.158 0.000 2.047 20 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 20 E C 2.492 179.145 176.600 0.088 0.000 0.987 20 E CA 0.704 57.170 56.400 0.110 0.000 0.799 20 E CB -0.152 29.616 29.700 0.113 0.000 0.752 20 E HN 0.540 nan 8.360 nan 0.000 0.449 21 R N 0.380 120.936 120.500 0.094 0.000 2.092 21 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 21 R C 2.346 178.758 176.300 0.185 0.000 1.119 21 R CA 1.341 57.481 56.100 0.068 0.000 0.970 21 R CB -0.229 30.003 30.300 -0.113 0.000 0.864 21 R HN 0.272 nan 8.270 nan 0.000 0.440 22 I N 0.626 121.353 120.570 0.261 0.000 2.163 22 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 22 I C 2.520 178.687 176.117 0.083 0.000 1.085 22 I CA 1.425 62.841 61.300 0.193 0.000 1.347 22 I CB -0.460 37.606 38.000 0.110 0.000 1.044 22 I HN 0.327 nan 8.210 nan 0.000 0.408 23 A N 0.805 123.656 122.820 0.052 0.000 1.883 23 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 23 A C 2.318 179.915 177.584 0.022 0.000 1.186 23 A CA 1.787 53.831 52.037 0.013 0.000 0.624 23 A CB -0.488 18.508 19.000 -0.006 0.000 0.822 23 A HN 0.338 nan 8.150 nan 0.000 0.444 24 K N -0.638 119.783 120.400 0.036 0.000 2.097 24 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 24 K C 1.500 178.117 176.600 0.028 0.000 1.050 24 K CA 1.374 57.678 56.287 0.027 0.000 0.938 24 K CB -0.224 32.292 32.500 0.026 0.000 0.718 24 K HN 0.360 nan 8.250 nan 0.000 0.442 25 D N 0.890 121.325 120.400 0.058 0.000 2.144 25 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 25 D C 1.726 178.040 176.300 0.024 0.000 0.978 25 D CA 0.977 55.014 54.000 0.061 0.000 0.833 25 D CB 0.048 40.930 40.800 0.136 0.000 0.961 25 D HN 0.130 nan 8.370 nan 0.000 0.470 26 L N 0.130 121.360 121.223 0.012 0.000 2.446 26 L HA 0.038 4.378 4.340 -0.000 0.000 0.219 26 L C 0.562 177.408 176.870 -0.041 0.000 1.116 26 L CA -0.165 54.663 54.840 -0.019 0.000 0.844 26 L CB -0.069 41.974 42.059 -0.026 0.000 0.970 26 L HN -0.135 nan 8.230 nan 0.000 0.457 27 D N 0.541 120.922 120.400 -0.032 0.000 2.450 27 D HA 0.226 4.866 4.640 -0.000 0.000 0.247 27 D C 1.233 177.471 176.300 -0.104 0.000 1.162 27 D CA 1.380 55.345 54.000 -0.057 0.000 0.879 27 D CB 0.860 41.646 40.800 -0.024 0.000 1.163 27 D HN 0.280 nan 8.370 nan 0.000 0.472 28 G N 2.967 111.648 108.800 -0.198 0.000 2.199 28 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 28 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 28 G C 0.754 175.551 174.900 -0.171 0.000 0.982 28 G CA 0.355 45.324 45.100 -0.217 0.000 0.632 28 G HN 0.819 nan 8.290 nan 0.000 0.529 29 I N -1.622 118.869 120.570 -0.132 0.000 3.079 29 I HA 0.763 4.933 4.170 -0.000 0.000 0.295 29 I C 0.062 176.114 176.117 -0.107 0.000 1.094 29 I CA -0.687 60.555 61.300 -0.097 0.000 1.295 29 I CB 0.845 38.806 38.000 -0.066 0.000 1.443 29 I HN -0.004 nan 8.210 nan 0.000 0.607 30 K N 4.491 124.843 120.400 -0.079 0.000 2.378 30 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 30 K C -1.312 175.259 176.600 -0.048 0.000 0.931 30 K CA -0.576 55.670 56.287 -0.069 0.000 0.794 30 K CB 2.595 35.056 32.500 -0.065 0.000 1.181 30 K HN 0.546 nan 8.250 nan 0.000 0.425 31 I N 2.826 123.371 120.570 -0.041 0.000 2.390 31 I HA 0.262 4.431 4.170 -0.000 0.000 0.283 31 I C 0.756 176.857 176.117 -0.026 0.000 1.016 31 I CA -0.011 61.270 61.300 -0.032 0.000 1.151 31 I CB 1.136 39.117 38.000 -0.031 0.000 1.293 31 I HN 0.986 nan 8.210 nan 0.000 0.458 32 G N 5.959 114.744 108.800 -0.024 0.000 2.550 32 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.277 32 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.277 32 G C 0.275 175.162 174.900 -0.021 0.000 1.190 32 G CA 0.144 45.232 45.100 -0.020 0.000 0.971 32 G HN 0.595 nan 8.290 nan 0.000 0.559 33 D N 2.002 122.391 120.400 -0.017 0.000 2.388 33 D HA 0.475 5.115 4.640 -0.000 0.000 0.221 33 D C 1.114 177.405 176.300 -0.014 0.000 1.133 33 D CA 0.797 54.787 54.000 -0.017 0.000 0.831 33 D CB 0.219 41.011 40.800 -0.013 0.000 0.962 33 D HN 0.794 nan 8.370 nan 0.000 0.502 34 A N 0.863 123.675 122.820 -0.015 0.000 2.331 34 A HA 0.330 4.649 4.320 -0.000 0.000 0.283 34 A C 0.218 177.792 177.584 -0.018 0.000 1.142 34 A CA -0.316 51.718 52.037 -0.005 0.000 0.812 34 A CB 0.933 19.931 19.000 -0.003 0.000 1.074 34 A HN -0.039 nan 8.150 nan 0.000 0.497 35 Q N 1.794 121.596 119.800 0.003 0.000 2.278 35 Q HA 0.517 4.857 4.340 -0.000 0.000 0.257 35 Q C -1.083 174.884 176.000 -0.056 0.000 0.928 35 Q CA -0.052 55.708 55.803 -0.071 0.000 0.932 35 Q CB 1.267 29.964 28.738 -0.070 0.000 1.221 35 Q HN 0.479 nan 8.270 nan 0.000 0.434 36 V N 5.534 125.339 119.914 -0.182 0.000 2.427 36 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 36 V C -0.749 175.189 176.094 -0.259 0.000 1.034 36 V CA -0.517 61.727 62.300 -0.094 0.000 0.893 36 V CB 0.758 32.536 31.823 -0.074 0.000 0.982 36 V HN 0.649 nan 8.190 nan 0.000 0.452 37 F N 2.166 122.085 119.950 -0.052 0.000 2.482 37 F HA 0.752 5.279 4.527 -0.000 0.000 0.331 37 F C 0.721 176.487 175.800 -0.057 0.000 1.115 37 F CA -0.692 57.280 58.000 -0.047 0.000 0.955 37 F CB 2.041 41.014 39.000 -0.046 0.000 1.136 37 F HN 0.548 nan 8.300 nan 0.000 0.452 38 G N 3.505 112.362 108.800 0.094 0.000 2.478 38 G HA2 0.715 4.675 3.960 -0.000 0.000 0.317 38 G HA3 0.715 4.675 3.960 -0.000 0.000 0.317 38 G C -0.899 174.023 174.900 0.037 0.000 1.259 38 G CA -0.713 44.409 45.100 0.036 0.000 0.933 38 G HN 0.368 nan 8.290 nan 0.000 0.478 39 R N 1.327 121.831 120.500 0.006 0.000 2.673 39 R HA 0.492 4.832 4.340 -0.000 0.000 0.281 39 R C -1.071 175.203 176.300 -0.043 0.000 0.991 39 R CA -0.790 55.307 56.100 -0.005 0.000 0.896 39 R CB 2.262 32.559 30.300 -0.005 0.000 1.201 39 R HN 0.352 nan 8.270 nan 0.000 0.457 40 V N 4.199 124.095 119.914 -0.029 0.000 2.439 40 V HA 0.466 4.586 4.120 -0.000 0.000 0.282 40 V C 0.375 176.435 176.094 -0.056 0.000 1.039 40 V CA -0.691 61.585 62.300 -0.040 0.000 0.913 40 V CB 1.524 33.355 31.823 0.013 0.000 0.983 40 V HN 0.458 nan 8.190 nan 0.000 0.460 41 L N 6.869 128.013 121.223 -0.131 0.000 2.331 41 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 41 L C -2.274 174.664 176.870 0.113 0.000 1.022 41 L CA -1.877 52.909 54.840 -0.089 0.000 0.812 41 L CB 2.390 44.260 42.059 -0.315 0.000 1.257 41 L HN 0.421 nan 8.230 nan 0.000 0.435 42 P HA 0.076 nan 4.420 nan 0.000 0.278 42 P C -0.484 176.905 177.300 0.148 0.000 1.238 42 P CA -0.322 62.858 63.100 0.133 0.000 0.794 42 P CB 1.585 33.325 31.700 0.066 0.000 0.955 43 V N 3.507 123.441 119.914 0.033 0.000 2.056 43 V HA 0.124 4.244 4.120 -0.000 0.000 0.267 43 V C 0.309 176.190 176.094 -0.355 0.000 1.535 43 V CA 0.065 62.199 62.300 -0.277 0.000 1.475 43 V CB -0.183 31.445 31.823 -0.325 0.000 1.441 43 V HN 0.277 nan 8.190 nan 0.000 0.500 44 V N 2.680 122.393 119.914 -0.334 0.000 2.612 44 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 44 V C -0.338 175.554 176.094 -0.336 0.000 1.059 44 V CA -0.871 61.250 62.300 -0.299 0.000 0.886 44 V CB 2.023 33.793 31.823 -0.088 0.000 1.007 44 V HN 0.448 nan 8.190 nan 0.000 0.426 45 F N 3.189 122.956 119.950 -0.305 0.000 2.506 45 F HA 0.488 5.015 4.527 -0.000 0.000 0.351 45 F C 1.633 177.353 175.800 -0.135 0.000 1.136 45 F CA 2.085 59.816 58.000 -0.449 0.000 1.298 45 F CB 0.886 39.590 39.000 -0.494 0.000 1.145 45 F HN 0.843 nan 8.300 nan 0.000 0.593 46 G N 1.940 110.891 108.800 0.251 0.000 4.526 46 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.217 46 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.217 46 G C 1.319 176.330 174.900 0.184 0.000 1.428 46 G CA 0.503 45.741 45.100 0.230 0.000 0.928 46 G HN 0.642 nan 8.290 nan 0.000 0.639 47 K N 1.335 121.806 120.400 0.118 0.000 2.063 47 K HA 0.198 4.517 4.320 -0.000 0.000 0.208 47 K C 2.938 179.602 176.600 0.107 0.000 1.048 47 K CA 2.184 58.524 56.287 0.088 0.000 0.928 47 K CB -0.433 32.099 32.500 0.054 0.000 0.713 47 K HN 0.773 nan 8.250 nan 0.000 0.442 48 A N 1.452 124.357 122.820 0.142 0.000 1.933 48 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 48 A C 2.012 179.700 177.584 0.173 0.000 1.175 48 A CA 1.822 53.964 52.037 0.174 0.000 0.628 48 A CB -0.471 18.676 19.000 0.245 0.000 0.814 48 A HN 0.405 nan 8.150 nan 0.000 0.444 49 K N -0.054 120.495 120.400 0.249 0.000 2.057 49 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 49 K C 1.858 178.490 176.600 0.054 0.000 1.050 49 K CA 1.618 57.962 56.287 0.095 0.000 0.935 49 K CB -0.213 32.361 32.500 0.123 0.000 0.715 49 K HN 0.617 nan 8.250 nan 0.000 0.439 50 E N 0.206 120.453 120.200 0.078 0.000 2.038 50 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 50 E C 2.044 178.661 176.600 0.028 0.000 1.000 50 E CA 1.663 58.094 56.400 0.051 0.000 0.803 50 E CB -0.056 29.677 29.700 0.056 0.000 0.750 50 E HN 0.115 nan 8.360 nan 0.000 0.448 51 V N 2.014 121.946 119.914 0.029 0.000 2.295 51 V HA -0.257 3.862 4.120 -0.000 0.000 0.246 51 V C 2.368 178.451 176.094 -0.017 0.000 1.049 51 V CA 1.405 63.711 62.300 0.009 0.000 1.024 51 V CB -0.520 31.312 31.823 0.014 0.000 0.648 51 V HN 0.332 nan 8.190 nan 0.000 0.447 52 L N -0.083 121.123 121.223 -0.029 0.000 1.989 52 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 52 L C 2.892 179.703 176.870 -0.099 0.000 1.071 52 L CA 1.970 56.765 54.840 -0.074 0.000 0.749 52 L CB -0.466 41.528 42.059 -0.108 0.000 0.890 52 L HN 0.387 nan 8.230 nan 0.000 0.431 53 E N 0.400 120.557 120.200 -0.071 0.000 2.058 53 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 53 E C 2.073 178.650 176.600 -0.038 0.000 0.997 53 E CA 1.390 57.753 56.400 -0.060 0.000 0.801 53 E CB -0.230 29.482 29.700 0.020 0.000 0.746 53 E HN 0.562 nan 8.360 nan 0.000 0.450 54 K N 0.187 120.579 120.400 -0.014 0.000 2.057 54 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 54 K C 2.316 178.900 176.600 -0.026 0.000 1.049 54 K CA 1.591 57.875 56.287 -0.005 0.000 0.931 54 K CB -0.270 32.231 32.500 0.003 0.000 0.714 54 K HN 0.055 nan 8.250 nan 0.000 0.440 55 T N 2.149 116.675 114.554 -0.045 0.000 2.708 55 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 55 T C 1.907 176.553 174.700 -0.090 0.000 1.037 55 T CA 1.043 63.105 62.100 -0.064 0.000 1.146 55 T CB -0.199 68.635 68.868 -0.057 0.000 0.865 55 T HN 0.104 nan 8.240 nan 0.000 0.435 56 L N 0.647 121.802 121.223 -0.114 0.000 2.046 56 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 56 L C 2.812 179.718 176.870 0.060 0.000 1.077 56 L CA 1.526 56.294 54.840 -0.119 0.000 0.747 56 L CB -0.493 41.288 42.059 -0.464 0.000 0.896 56 L HN 0.367 nan 8.230 nan 0.000 0.432 57 E N 0.233 120.470 120.200 0.063 0.000 2.106 57 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 57 E C 2.081 178.692 176.600 0.017 0.000 0.984 57 E CA 1.102 57.587 56.400 0.141 0.000 0.806 57 E CB 0.086 29.859 29.700 0.122 0.000 0.750 57 E HN 0.446 nan 8.360 nan 0.000 0.458 58 E N 0.340 120.520 120.200 -0.033 0.000 2.028 58 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 58 E C 2.075 178.584 176.600 -0.152 0.000 0.988 58 E CA 1.371 57.727 56.400 -0.074 0.000 0.799 58 E CB -0.025 29.635 29.700 -0.068 0.000 0.755 58 E HN 0.383 nan 8.360 nan 0.000 0.447 59 I N 0.174 120.609 120.570 -0.225 0.000 2.703 59 I HA -0.067 4.103 4.170 -0.000 0.000 0.259 59 I C 0.402 176.318 176.117 -0.336 0.000 1.151 59 I CA 0.270 61.325 61.300 -0.409 0.000 1.470 59 I CB 0.075 37.691 38.000 -0.640 0.000 1.112 59 I HN -0.011 nan 8.210 nan 0.000 0.437 60 K N 0.496 120.762 120.400 -0.222 0.000 3.419 60 K HA -0.150 4.170 4.320 -0.000 0.000 0.272 60 K C -2.358 174.110 176.600 -0.219 0.000 0.973 60 K CA -0.259 55.835 56.287 -0.323 0.000 0.749 60 K CB -1.639 30.502 32.500 -0.597 0.000 1.403 60 K HN 0.246 nan 8.250 nan 0.000 0.456 61 P HA 0.019 nan 4.420 nan 0.000 0.272 61 P C 0.340 177.646 177.300 0.009 0.000 1.223 61 P CA -0.193 62.864 63.100 -0.072 0.000 0.784 61 P CB 0.567 32.223 31.700 -0.074 0.000 0.923 62 D N 0.641 121.039 120.400 -0.004 0.000 2.271 62 D HA 0.091 4.731 4.640 -0.000 0.000 0.206 62 D C 0.629 176.935 176.300 0.011 0.000 0.967 62 D CA 1.229 55.237 54.000 0.014 0.000 0.867 62 D CB 0.437 41.237 40.800 0.001 0.000 0.960 62 D HN 0.320 nan 8.370 nan 0.000 0.509 63 I N 0.529 121.093 120.570 -0.010 0.000 2.533 63 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 63 I C -0.960 175.109 176.117 -0.080 0.000 1.056 63 I CA -0.876 60.402 61.300 -0.037 0.000 1.057 63 I CB 2.447 40.423 38.000 -0.038 0.000 1.240 63 I HN -0.244 nan 8.210 nan 0.000 0.423 64 A N 7.615 130.359 122.820 -0.127 0.000 2.319 64 A HA 0.837 5.157 4.320 -0.000 0.000 0.310 64 A C -0.847 176.494 177.584 -0.405 0.000 1.152 64 A CA -0.373 51.496 52.037 -0.279 0.000 0.783 64 A CB 0.775 19.634 19.000 -0.235 0.000 1.184 64 A HN 0.669 nan 8.150 nan 0.000 0.474 65 I N 4.331 124.609 120.570 -0.486 0.000 2.420 65 I HA 0.266 4.436 4.170 -0.000 0.000 0.282 65 I C -0.688 175.078 176.117 -0.585 0.000 1.019 65 I CA -0.501 60.544 61.300 -0.425 0.000 1.130 65 I CB 1.169 39.019 38.000 -0.250 0.000 1.262 65 I HN 0.630 nan 8.210 nan 0.000 0.454 66 H N 5.769 124.639 119.070 -0.333 0.000 2.517 66 H HA 0.482 5.037 4.556 -0.000 0.000 0.317 66 H C -0.453 174.209 175.328 -1.111 0.000 1.080 66 H CA -0.469 55.252 56.048 -0.544 0.000 1.301 66 H CB 2.048 31.627 29.762 -0.306 0.000 1.425 66 H HN 0.192 nan 8.280 nan 0.000 0.471 67 V N 2.052 121.530 119.914 -0.727 0.000 2.715 67 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 67 V C 0.659 176.593 176.094 -0.266 0.000 1.054 67 V CA -0.762 61.154 62.300 -0.640 0.000 0.928 67 V CB 2.062 33.730 31.823 -0.259 0.000 1.007 67 V HN 0.964 nan 8.190 nan 0.000 0.437 68 G N 1.786 110.612 108.800 0.043 0.000 2.692 68 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 68 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 68 G C -1.791 173.433 174.900 0.541 0.000 1.423 68 G CA -0.756 44.686 45.100 0.569 0.000 0.843 68 G HN 0.676 nan 8.290 nan 0.000 0.486 69 L N 0.955 122.499 121.223 0.536 0.000 2.305 69 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 69 L C 0.232 177.318 176.870 0.360 0.000 1.085 69 L CA -0.697 54.382 54.840 0.398 0.000 0.813 69 L CB 1.358 43.639 42.059 0.369 0.000 1.157 69 L HN 0.636 nan 8.230 nan 0.000 0.436 70 A N 6.920 129.827 122.820 0.146 0.000 2.664 70 A HA 0.555 4.875 4.320 -0.000 0.000 0.338 70 A C -2.455 175.004 177.584 -0.207 0.000 1.280 70 A CA -1.456 50.534 52.037 -0.078 0.000 0.809 70 A CB 0.228 19.117 19.000 -0.185 0.000 1.114 70 A HN 0.514 nan 8.150 nan 0.000 0.479 71 P HA 0.216 nan 4.420 nan 0.000 0.260 71 P C 1.249 178.396 177.300 -0.255 0.000 1.172 71 P CA 2.237 64.941 63.100 -0.659 0.000 0.760 71 P CB 0.717 32.172 31.700 -0.408 0.000 0.773 72 G N 2.663 111.377 108.800 -0.144 0.000 2.258 72 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.233 72 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.233 72 G C 0.343 175.267 174.900 0.040 0.000 1.006 72 G CA -0.459 44.659 45.100 0.029 0.000 0.620 72 G HN 0.530 nan 8.290 nan 0.000 0.511 73 R N 1.095 121.607 120.500 0.020 0.000 2.543 73 R HA 0.478 4.818 4.340 -0.000 0.000 0.277 73 R C 1.807 178.179 176.300 0.121 0.000 1.074 73 R CA 0.611 56.769 56.100 0.096 0.000 1.076 73 R CB 0.862 31.238 30.300 0.125 0.000 0.993 73 R HN 0.421 nan 8.270 nan 0.000 0.459 74 S N 0.564 116.351 115.700 0.145 0.000 2.548 74 S HA 0.294 4.764 4.470 -0.000 0.000 0.215 74 S C 0.486 175.181 174.600 0.158 0.000 0.976 74 S CA 0.086 58.364 58.200 0.129 0.000 0.908 74 S CB 0.565 63.815 63.200 0.084 0.000 0.781 74 S HN 0.618 nan 8.310 nan 0.000 0.519 75 A N 0.731 123.693 122.820 0.237 0.000 2.588 75 A HA 0.665 4.985 4.320 -0.000 0.000 0.290 75 A C -0.792 176.904 177.584 0.186 0.000 1.136 75 A CA -0.891 51.282 52.037 0.228 0.000 0.681 75 A CB 0.415 19.595 19.000 0.299 0.000 1.282 75 A HN 0.182 nan 8.150 nan 0.000 0.421 76 I N 2.169 122.809 120.570 0.116 0.000 2.710 76 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 76 I C 0.682 176.725 176.117 -0.124 0.000 1.181 76 I CA 0.805 62.125 61.300 0.033 0.000 1.430 76 I CB 0.319 38.336 38.000 0.027 0.000 1.367 76 I HN 0.683 nan 8.210 nan 0.000 0.577 77 S N 6.803 122.395 115.700 -0.179 0.000 2.561 77 S HA 0.709 5.179 4.470 -0.000 0.000 0.303 77 S C -0.682 173.835 174.600 -0.138 0.000 1.110 77 S CA -0.859 57.074 58.200 -0.446 0.000 1.034 77 S CB 1.651 64.503 63.200 -0.579 0.000 1.010 77 S HN 0.364 nan 8.310 nan 0.000 0.482 78 I N 2.856 123.341 120.570 -0.142 0.000 2.312 78 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 78 I C 0.049 176.192 176.117 0.044 0.000 1.008 78 I CA -0.586 60.705 61.300 -0.015 0.000 1.226 78 I CB 1.034 39.016 38.000 -0.031 0.000 1.371 78 I HN 0.571 nan 8.210 nan 0.000 0.468 79 E N 6.203 126.486 120.200 0.139 0.000 2.324 79 E HA 0.043 4.393 4.350 -0.000 0.000 0.271 79 E C 0.753 177.448 176.600 0.158 0.000 1.028 79 E CA 0.031 56.534 56.400 0.172 0.000 0.890 79 E CB 1.281 31.124 29.700 0.238 0.000 1.004 79 E HN 0.516 nan 8.360 nan 0.000 0.431 80 R N 3.318 123.913 120.500 0.159 0.000 2.140 80 R HA 0.186 4.526 4.340 -0.000 0.000 0.213 80 R C 0.625 177.105 176.300 0.301 0.000 1.059 80 R CA 0.506 56.714 56.100 0.180 0.000 1.000 80 R CB 0.476 30.867 30.300 0.152 0.000 0.910 80 R HN 0.591 nan 8.270 nan 0.000 0.455 81 I N 0.125 120.858 120.570 0.272 0.000 2.802 81 I HA 0.444 4.614 4.170 -0.000 0.000 0.298 81 I C -1.784 174.453 176.117 0.199 0.000 1.176 81 I CA -0.995 60.469 61.300 0.273 0.000 1.025 81 I CB 2.250 40.402 38.000 0.254 0.000 1.243 81 I HN 0.066 nan 8.210 nan 0.000 0.424 82 A N 6.695 129.645 122.820 0.217 0.000 2.304 82 A HA 0.755 5.075 4.320 -0.000 0.000 0.323 82 A C -1.246 176.511 177.584 0.289 0.000 1.195 82 A CA -0.458 51.734 52.037 0.259 0.000 0.826 82 A CB 1.383 20.578 19.000 0.326 0.000 1.184 82 A HN 0.429 nan 8.150 nan 0.000 0.496 83 V N 2.516 122.539 119.914 0.182 0.000 2.483 83 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 83 V C 0.443 176.413 176.094 -0.207 0.000 1.035 83 V CA -0.842 61.479 62.300 0.035 0.000 0.896 83 V CB 1.712 33.531 31.823 -0.006 0.000 0.986 83 V HN 0.901 nan 8.190 nan 0.000 0.447 84 N N 3.475 121.914 118.700 -0.434 0.000 3.193 84 N HA 0.404 5.144 4.740 -0.000 0.000 0.312 84 N C -0.378 174.888 175.510 -0.405 0.000 1.261 84 N CA 0.346 52.898 53.050 -0.829 0.000 1.208 84 N CB -0.113 37.966 38.487 -0.681 0.000 1.471 84 N HN 0.918 nan 8.380 nan 0.000 0.548 85 A N 1.271 123.924 122.820 -0.278 0.000 2.604 85 A HA 0.632 4.952 4.320 -0.000 0.000 0.295 85 A C -1.236 176.294 177.584 -0.091 0.000 1.067 85 A CA -0.666 51.275 52.037 -0.159 0.000 0.683 85 A CB 0.991 19.922 19.000 -0.116 0.000 1.281 85 A HN 0.263 nan 8.150 nan 0.000 0.407 86 I N 1.383 121.889 120.570 -0.106 0.000 2.447 86 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 86 I C -1.235 174.809 176.117 -0.121 0.000 1.023 86 I CA -0.212 61.014 61.300 -0.123 0.000 1.083 86 I CB 2.204 40.010 38.000 -0.323 0.000 1.245 86 I HN 0.607 nan 8.210 nan 0.000 0.434 87 D N 5.680 126.052 120.400 -0.045 0.000 2.527 87 D HA 0.357 4.997 4.640 -0.000 0.000 0.242 87 D C -0.428 175.892 176.300 0.033 0.000 1.285 87 D CA -0.174 53.807 54.000 -0.031 0.000 0.886 87 D CB 1.271 42.055 40.800 -0.027 0.000 1.402 87 D HN 0.564 nan 8.370 nan 0.000 0.528 88 A N 2.531 125.396 122.820 0.074 0.000 2.454 88 A HA 0.239 4.559 4.320 -0.000 0.000 0.260 88 A C 1.492 179.106 177.584 0.049 0.000 1.106 88 A CA -0.234 51.913 52.037 0.184 0.000 0.780 88 A CB 0.559 19.796 19.000 0.394 0.000 1.044 88 A HN 0.550 nan 8.150 nan 0.000 0.498 89 R N 2.005 122.483 120.500 -0.036 0.000 2.153 89 R HA 0.058 4.398 4.340 -0.000 0.000 0.218 89 R C 0.466 176.727 176.300 -0.065 0.000 1.072 89 R CA 1.349 57.411 56.100 -0.063 0.000 0.990 89 R CB -0.224 30.018 30.300 -0.097 0.000 0.889 89 R HN 0.863 nan 8.270 nan 0.000 0.452 90 I N -2.336 118.167 120.570 -0.112 0.000 3.042 90 I HA 0.597 4.767 4.170 -0.000 0.000 0.310 90 I C -2.751 173.422 176.117 0.093 0.000 1.117 90 I CA -3.211 58.059 61.300 -0.051 0.000 1.003 90 I CB 2.472 40.406 38.000 -0.111 0.000 1.228 90 I HN -0.199 nan 8.210 nan 0.000 0.443 91 P HA 0.148 nan 4.420 nan 0.000 0.274 91 P C -1.204 176.277 177.300 0.302 0.000 1.256 91 P CA -0.021 63.208 63.100 0.215 0.000 0.795 91 P CB 0.675 32.452 31.700 0.128 0.000 1.038 92 D N -0.561 119.981 120.400 0.237 0.000 2.447 92 D HA 0.009 4.649 4.640 -0.000 0.000 0.265 92 D C 0.686 177.026 176.300 0.066 0.000 1.250 92 D CA -0.418 53.605 54.000 0.039 0.000 1.046 92 D CB -0.734 39.910 40.800 -0.261 0.000 1.095 92 D HN 0.314 nan 8.370 nan 0.000 0.555 93 N N -0.917 117.790 118.700 0.010 0.000 2.635 93 N HA -0.091 4.649 4.740 -0.000 0.000 0.191 93 N C 0.295 175.832 175.510 0.044 0.000 1.155 93 N CA 0.331 53.414 53.050 0.055 0.000 0.927 93 N CB 0.191 38.710 38.487 0.053 0.000 0.976 93 N HN 0.373 nan 8.380 nan 0.000 0.448 94 E N -0.553 119.668 120.200 0.035 0.000 2.501 94 E HA 0.108 4.458 4.350 -0.000 0.000 0.201 94 E C 1.029 177.660 176.600 0.052 0.000 1.016 94 E CA -0.078 56.346 56.400 0.040 0.000 0.920 94 E CB 0.810 30.531 29.700 0.035 0.000 1.023 94 E HN 0.339 nan 8.360 nan 0.000 0.474 95 G N 2.523 111.363 108.800 0.066 0.000 2.143 95 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 95 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 95 G C 0.094 175.040 174.900 0.077 0.000 0.981 95 G CA 0.048 45.189 45.100 0.068 0.000 0.665 95 G HN 0.081 nan 8.290 nan 0.000 0.528 96 K N 0.467 120.928 120.400 0.102 0.000 2.262 96 K HA 0.398 4.718 4.320 -0.000 0.000 0.282 96 K C -0.088 176.607 176.600 0.158 0.000 1.066 96 K CA -0.479 55.873 56.287 0.110 0.000 0.901 96 K CB 1.853 34.431 32.500 0.130 0.000 1.089 96 K HN 0.297 nan 8.250 nan 0.000 0.476 97 K N 5.103 125.554 120.400 0.086 0.000 2.484 97 K HA 0.271 4.591 4.320 -0.000 0.000 0.226 97 K C -0.527 176.060 176.600 -0.023 0.000 1.031 97 K CA -0.363 55.974 56.287 0.083 0.000 1.026 97 K CB 0.250 32.788 32.500 0.063 0.000 1.412 97 K HN 0.553 nan 8.250 nan 0.000 0.492 98 I N 3.319 123.803 120.570 -0.143 0.000 2.496 98 I HA 0.067 4.237 4.170 -0.000 0.000 0.285 98 I C 0.066 176.068 176.117 -0.192 0.000 1.080 98 I CA 0.138 61.280 61.300 -0.262 0.000 1.404 98 I CB 0.905 38.562 38.000 -0.572 0.000 1.403 98 I HN 0.465 nan 8.210 nan 0.000 0.539 99 E N 5.383 125.503 120.200 -0.134 0.000 2.210 99 E HA 0.212 4.562 4.350 -0.000 0.000 0.266 99 E C -1.222 175.320 176.600 -0.096 0.000 0.883 99 E CA -0.852 55.491 56.400 -0.095 0.000 0.761 99 E CB 1.374 31.038 29.700 -0.059 0.000 1.156 99 E HN 0.458 nan 8.360 nan 0.000 0.412 100 D N 2.761 123.109 120.400 -0.087 0.000 3.003 100 D HA -0.217 4.423 4.640 -0.000 0.000 0.223 100 D C -0.579 175.665 176.300 -0.094 0.000 1.204 100 D CA 1.355 55.306 54.000 -0.081 0.000 0.828 100 D CB -0.478 40.286 40.800 -0.061 0.000 0.918 100 D HN 0.519 nan 8.370 nan 0.000 0.401 101 E N 0.597 120.727 120.200 -0.117 0.000 2.308 101 E HA 0.382 4.732 4.350 -0.000 0.000 0.275 101 E C -2.719 173.805 176.600 -0.127 0.000 0.890 101 E CA -1.883 54.446 56.400 -0.119 0.000 0.754 101 E CB 2.530 32.143 29.700 -0.145 0.000 1.207 101 E HN -0.119 nan 8.360 nan 0.000 0.426 102 P HA 0.126 nan 4.420 nan 0.000 0.274 102 P C 0.429 177.647 177.300 -0.138 0.000 1.246 102 P CA -0.020 62.991 63.100 -0.148 0.000 0.795 102 P CB 1.255 32.877 31.700 -0.131 0.000 1.006 103 I N 0.034 120.482 120.570 -0.204 0.000 2.339 103 I HA -0.029 4.141 4.170 -0.000 0.000 0.245 103 I C 0.651 176.714 176.117 -0.091 0.000 1.096 103 I CA 1.137 62.368 61.300 -0.115 0.000 1.408 103 I CB 0.129 37.995 38.000 -0.222 0.000 1.092 103 I HN 0.019 nan 8.210 nan 0.000 0.423 104 V N 2.394 122.217 119.914 -0.151 0.000 2.385 104 V HA 0.295 4.415 4.120 -0.000 0.000 0.277 104 V C -2.483 173.558 176.094 -0.090 0.000 1.012 104 V CA -1.507 60.734 62.300 -0.098 0.000 0.832 104 V CB 1.023 32.750 31.823 -0.161 0.000 1.028 104 V HN -0.018 nan 8.190 nan 0.000 0.436 105 P HA 0.197 nan 4.420 nan 0.000 0.262 105 P C 1.140 178.423 177.300 -0.029 0.000 1.182 105 P CA 1.678 64.749 63.100 -0.049 0.000 0.761 105 P CB 0.680 32.359 31.700 -0.034 0.000 0.795 106 G N 1.719 110.501 108.800 -0.030 0.000 2.225 106 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 106 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 106 G C 0.510 175.414 174.900 0.006 0.000 0.988 106 G CA 0.102 45.196 45.100 -0.010 0.000 0.625 106 G HN 0.856 nan 8.290 nan 0.000 0.527 107 A N 0.700 123.523 122.820 0.006 0.000 2.272 107 A HA 0.753 5.073 4.320 -0.000 0.000 0.275 107 A C -1.544 176.048 177.584 0.013 0.000 1.096 107 A CA -0.705 51.367 52.037 0.057 0.000 0.822 107 A CB 0.079 19.099 19.000 0.035 0.000 1.088 107 A HN 0.203 nan 8.150 nan 0.000 0.495 108 P HA 0.073 nan 4.420 nan 0.000 0.265 108 P C 0.746 177.967 177.300 -0.131 0.000 1.187 108 P CA 0.347 63.340 63.100 -0.179 0.000 0.766 108 P CB 0.328 31.739 31.700 -0.482 0.000 0.820 109 T N 0.348 114.817 114.554 -0.141 0.000 2.849 109 T HA 0.062 4.412 4.350 -0.000 0.000 0.270 109 T C 0.720 175.360 174.700 -0.100 0.000 1.066 109 T CA 1.696 63.721 62.100 -0.125 0.000 1.130 109 T CB -0.139 68.661 68.868 -0.113 0.000 0.864 109 T HN 0.670 nan 8.240 nan 0.000 0.481 110 A N -0.603 122.127 122.820 -0.151 0.000 2.601 110 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 110 A C -2.189 175.208 177.584 -0.312 0.000 1.075 110 A CA -0.885 51.097 52.037 -0.091 0.000 0.671 110 A CB 0.950 19.870 19.000 -0.133 0.000 1.277 110 A HN 0.243 nan 8.150 nan 0.000 0.417 111 Y N -0.634 119.646 120.300 -0.034 0.000 2.442 111 Y HA 0.579 5.129 4.550 -0.000 0.000 0.344 111 Y C -0.434 175.442 175.900 -0.040 0.000 0.976 111 Y CA -0.393 57.650 58.100 -0.095 0.000 1.040 111 Y CB 2.160 40.549 38.460 -0.117 0.000 1.228 111 Y HN 0.647 nan 8.280 nan 0.000 0.451 112 F N 1.359 121.432 119.950 0.206 0.000 2.399 112 F HA 0.215 4.742 4.527 -0.000 0.000 0.342 112 F C 0.964 176.833 175.800 0.115 0.000 1.106 112 F CA -0.528 57.552 58.000 0.133 0.000 1.196 112 F CB 1.156 40.213 39.000 0.095 0.000 1.163 112 F HN 0.378 nan 8.300 nan 0.000 0.547 113 S N 1.038 116.932 115.700 0.323 0.000 2.560 113 S HA -0.001 4.469 4.470 -0.000 0.000 0.284 113 S C 0.926 175.607 174.600 0.135 0.000 1.327 113 S CA -0.242 58.070 58.200 0.187 0.000 1.055 113 S CB 0.521 63.813 63.200 0.154 0.000 0.868 113 S HN 0.789 nan 8.310 nan 0.000 0.506 114 T N 3.400 118.005 114.554 0.084 0.000 3.145 114 T HA 0.329 4.679 4.350 -0.000 0.000 0.255 114 T C 0.533 175.248 174.700 0.024 0.000 1.039 114 T CA -0.310 61.821 62.100 0.052 0.000 0.928 114 T CB -0.427 68.461 68.868 0.034 0.000 1.029 114 T HN 0.460 nan 8.240 nan 0.000 0.554 115 L N 2.547 123.784 121.223 0.023 0.000 2.418 115 L HA 0.368 4.708 4.340 -0.000 0.000 0.265 115 L C -1.824 175.043 176.870 -0.005 0.000 1.143 115 L CA -2.487 52.353 54.840 0.001 0.000 0.809 115 L CB 0.571 42.628 42.059 -0.004 0.000 1.124 115 L HN -0.049 nan 8.230 nan 0.000 0.456 116 P HA 0.063 nan 4.420 nan 0.000 0.237 116 P C 0.977 178.259 177.300 -0.030 0.000 1.788 116 P CA -0.104 62.982 63.100 -0.023 0.000 1.061 116 P CB -0.202 31.483 31.700 -0.025 0.000 1.967 117 I N -0.393 120.162 120.570 -0.025 0.000 2.194 117 I HA -0.248 3.922 4.170 -0.000 0.000 0.246 117 I C 1.550 177.640 176.117 -0.045 0.000 1.093 117 I CA 1.479 62.762 61.300 -0.028 0.000 1.355 117 I CB -0.736 37.257 38.000 -0.011 0.000 1.046 117 I HN -0.072 nan 8.210 nan 0.000 0.413 118 K N 1.773 122.146 120.400 -0.045 0.000 2.097 118 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 118 K C 2.079 178.639 176.600 -0.067 0.000 1.050 118 K CA 1.461 57.716 56.287 -0.053 0.000 0.938 118 K CB -0.368 32.108 32.500 -0.040 0.000 0.718 118 K HN 0.510 nan 8.250 nan 0.000 0.442 119 K N 0.519 120.887 120.400 -0.053 0.000 2.097 119 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 119 K C 2.271 178.831 176.600 -0.066 0.000 1.050 119 K CA 0.918 57.173 56.287 -0.052 0.000 0.938 119 K CB -0.142 32.336 32.500 -0.037 0.000 0.718 119 K HN 0.060 nan 8.250 nan 0.000 0.442 120 I N 1.141 121.671 120.570 -0.066 0.000 2.179 120 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 120 I C 2.675 178.727 176.117 -0.109 0.000 1.088 120 I CA 1.151 62.408 61.300 -0.071 0.000 1.357 120 I CB -0.166 37.798 38.000 -0.060 0.000 1.051 120 I HN 0.237 nan 8.210 nan 0.000 0.409 121 M N 0.716 120.228 119.600 -0.147 0.000 2.108 121 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 121 M C 2.397 178.415 176.300 -0.469 0.000 1.066 121 M CA 1.826 56.957 55.300 -0.281 0.000 1.107 121 M CB -0.189 32.259 32.600 -0.252 0.000 1.356 121 M HN 0.006 nan 8.290 nan 0.000 0.406 122 K N 0.783 121.010 120.400 -0.288 0.000 2.057 122 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 122 K C 1.933 178.479 176.600 -0.090 0.000 1.049 122 K CA 1.833 58.005 56.287 -0.192 0.000 0.931 122 K CB -0.296 32.156 32.500 -0.081 0.000 0.714 122 K HN 0.226 nan 8.250 nan 0.000 0.440 123 K N 1.100 121.456 120.400 -0.073 0.000 2.057 123 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 123 K C 2.243 178.840 176.600 -0.006 0.000 1.049 123 K CA 1.081 57.352 56.287 -0.028 0.000 0.931 123 K CB -0.351 32.130 32.500 -0.031 0.000 0.714 123 K HN 0.154 nan 8.250 nan 0.000 0.440 124 L N -0.312 120.894 121.223 -0.028 0.000 2.012 124 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 124 L C 2.343 179.293 176.870 0.133 0.000 1.073 124 L CA 1.803 56.661 54.840 0.030 0.000 0.748 124 L CB -0.601 41.468 42.059 0.018 0.000 0.891 124 L HN 0.433 nan 8.230 nan 0.000 0.431 125 H N -0.398 118.682 119.070 0.018 0.000 2.352 125 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 125 H C 2.129 177.466 175.328 0.015 0.000 1.097 125 H CA 1.205 57.266 56.048 0.022 0.000 1.311 125 H CB 0.142 29.919 29.762 0.026 0.000 1.377 125 H HN 0.432 nan 8.280 nan 0.000 0.504 126 E N 0.433 120.718 120.200 0.141 0.000 2.204 126 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 126 E C 1.743 178.375 176.600 0.053 0.000 0.990 126 E CA 0.351 56.796 56.400 0.075 0.000 0.821 126 E CB 0.211 29.939 29.700 0.047 0.000 0.750 126 E HN 0.290 nan 8.360 nan 0.000 0.477 127 R N -0.406 120.127 120.500 0.054 0.000 2.317 127 R HA 0.072 4.412 4.340 -0.000 0.000 0.208 127 R C 0.985 177.308 176.300 0.038 0.000 0.914 127 R CA 0.665 56.786 56.100 0.036 0.000 1.060 127 R CB 0.509 30.824 30.300 0.025 0.000 1.015 127 R HN 0.270 nan 8.270 nan 0.000 0.498 128 G N 1.669 110.500 108.800 0.052 0.000 2.147 128 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 128 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 128 G C 0.086 175.013 174.900 0.046 0.000 1.005 128 G CA -0.075 45.048 45.100 0.038 0.000 0.713 128 G HN 0.300 nan 8.290 nan 0.000 0.515 129 I N 2.365 122.981 120.570 0.076 0.000 2.328 129 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 129 I C -1.776 174.425 176.117 0.140 0.000 1.012 129 I CA -2.436 58.914 61.300 0.084 0.000 1.195 129 I CB 1.635 39.675 38.000 0.066 0.000 1.350 129 I HN -0.098 nan 8.210 nan 0.000 0.464 130 P HA 0.193 nan 4.420 nan 0.000 0.267 130 P C -0.815 176.616 177.300 0.219 0.000 1.205 130 P CA 0.086 63.265 63.100 0.131 0.000 0.765 130 P CB 1.172 32.925 31.700 0.089 0.000 0.828 131 A N 3.718 126.749 122.820 0.352 0.000 2.604 131 A HA 0.762 5.082 4.320 -0.000 0.000 0.295 131 A C -1.622 176.218 177.584 0.425 0.000 1.067 131 A CA -0.624 51.588 52.037 0.292 0.000 0.683 131 A CB 1.309 20.392 19.000 0.138 0.000 1.281 131 A HN 0.623 nan 8.150 nan 0.000 0.407 132 Y N -0.196 120.191 120.300 0.145 0.000 2.670 132 Y HA 0.806 5.356 4.550 -0.000 0.000 0.334 132 Y C -1.138 174.814 175.900 0.087 0.000 1.185 132 Y CA -1.688 56.485 58.100 0.122 0.000 1.053 132 Y CB 0.883 39.412 38.460 0.114 0.000 1.298 132 Y HN 0.442 nan 8.280 nan 0.000 0.459 133 I N 2.579 123.255 120.570 0.177 0.000 2.325 133 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 133 I C 0.221 176.436 176.117 0.163 0.000 1.019 133 I CA -0.081 61.267 61.300 0.079 0.000 1.302 133 I CB 1.006 39.062 38.000 0.094 0.000 1.401 133 I HN 0.719 nan 8.210 nan 0.000 0.485 134 S N 5.096 120.828 115.700 0.053 0.000 2.541 134 S HA 0.353 4.823 4.470 -0.000 0.000 0.283 134 S C 0.662 175.350 174.600 0.147 0.000 1.196 134 S CA -0.499 57.788 58.200 0.144 0.000 1.062 134 S CB 0.440 63.692 63.200 0.087 0.000 1.009 134 S HN 0.636 nan 8.310 nan 0.000 0.502 135 N N 1.854 120.646 118.700 0.154 0.000 2.230 135 N HA 0.181 4.921 4.740 -0.000 0.000 0.202 135 N C -0.909 174.676 175.510 0.125 0.000 1.119 135 N CA -0.190 52.945 53.050 0.142 0.000 0.851 135 N CB 0.753 39.318 38.487 0.130 0.000 0.990 135 N HN 0.384 nan 8.380 nan 0.000 0.497 136 S N -0.215 115.554 115.700 0.114 0.000 2.649 136 S HA 0.516 4.986 4.470 -0.000 0.000 0.274 136 S C -0.505 174.143 174.600 0.080 0.000 1.176 136 S CA -0.649 57.603 58.200 0.087 0.000 0.988 136 S CB 1.109 64.347 63.200 0.063 0.000 1.071 136 S HN 0.147 nan 8.310 nan 0.000 0.478 137 A N 3.194 126.062 122.820 0.080 0.000 2.370 137 A HA 0.671 4.991 4.320 -0.000 0.000 0.238 137 A C 1.336 178.942 177.584 0.036 0.000 1.289 137 A CA 0.498 52.589 52.037 0.089 0.000 0.885 137 A CB -1.242 17.764 19.000 0.010 0.000 0.961 137 A HN 2.178 nan 8.150 nan 0.000 0.499 138 G N -1.082 107.729 108.800 0.018 0.000 2.725 138 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 138 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 138 G C -0.145 174.782 174.900 0.045 0.000 1.357 138 G CA -0.190 44.918 45.100 0.013 0.000 0.866 138 G HN 0.671 nan 8.290 nan 0.000 0.548 139 L N 0.194 121.460 121.223 0.073 0.000 3.291 139 L HA 0.382 4.722 4.340 -0.000 0.000 0.307 139 L C 0.330 177.326 176.870 0.209 0.000 1.303 139 L CA -0.426 54.472 54.840 0.098 0.000 0.949 139 L CB 0.156 42.244 42.059 0.048 0.000 1.375 139 L HN 0.585 nan 8.230 nan 0.000 0.596 140 Y N -0.359 119.961 120.300 0.034 0.000 3.052 140 Y HA 0.337 4.887 4.550 -0.000 0.000 0.361 140 Y C 1.255 177.130 175.900 -0.041 0.000 1.255 140 Y CA -0.244 57.877 58.100 0.036 0.000 1.111 140 Y CB 0.429 38.819 38.460 -0.116 0.000 1.361 140 Y HN -0.080 nan 8.280 nan 0.000 0.810 141 L N -0.118 120.616 121.223 -0.814 0.000 2.217 141 L HA -0.124 4.215 4.340 -0.000 0.000 0.211 141 L C 2.222 178.937 176.870 -0.259 0.000 1.107 141 L CA 1.459 55.855 54.840 -0.740 0.000 0.783 141 L CB -0.550 40.722 42.059 -1.310 0.000 0.919 141 L HN 0.476 nan 8.230 nan 0.000 0.442 142 S N -0.142 115.381 115.700 -0.295 0.000 2.348 142 S HA -0.224 4.246 4.470 -0.000 0.000 0.221 142 S C 1.781 176.179 174.600 -0.337 0.000 1.033 142 S CA 1.835 59.852 58.200 -0.306 0.000 1.010 142 S CB -0.454 62.463 63.200 -0.472 0.000 0.891 142 S HN 0.506 nan 8.310 nan 0.000 0.442 143 N N 0.217 118.824 118.700 -0.155 0.000 2.166 143 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 143 N C 1.600 177.192 175.510 0.136 0.000 1.019 143 N CA 1.231 54.270 53.050 -0.019 0.000 0.856 143 N CB -0.386 38.130 38.487 0.049 0.000 0.993 143 N HN 0.441 nan 8.380 nan 0.000 0.426 144 Y N 0.983 121.306 120.300 0.037 0.000 2.053 144 Y HA -0.253 4.297 4.550 -0.000 0.000 0.277 144 Y C 2.297 178.266 175.900 0.115 0.000 1.159 144 Y CA 2.355 60.518 58.100 0.104 0.000 1.125 144 Y CB -0.815 37.721 38.460 0.127 0.000 0.969 144 Y HN 0.091 nan 8.280 nan 0.000 0.492 145 V N -1.080 118.935 119.914 0.168 0.000 2.427 145 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 145 V C 2.390 178.435 176.094 -0.082 0.000 1.051 145 V CA 2.067 64.359 62.300 -0.014 0.000 1.048 145 V CB -1.078 30.802 31.823 0.095 0.000 0.666 145 V HN 0.614 nan 8.190 nan 0.000 0.456 146 M N -0.605 119.048 119.600 0.088 0.000 2.080 146 M HA -0.204 4.275 4.480 -0.000 0.000 0.260 146 M C 2.305 178.669 176.300 0.106 0.000 1.068 146 M CA 2.631 58.027 55.300 0.161 0.000 1.109 146 M CB -0.408 32.300 32.600 0.181 0.000 1.342 146 M HN 0.518 nan 8.290 nan 0.000 0.405 147 Y N 0.928 121.244 120.300 0.027 0.000 2.145 147 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 147 Y C 1.887 177.793 175.900 0.010 0.000 1.145 147 Y CA 1.967 60.105 58.100 0.064 0.000 1.148 147 Y CB -0.342 38.153 38.460 0.057 0.000 0.981 147 Y HN 0.204 nan 8.280 nan 0.000 0.507 148 L N -1.041 120.198 121.223 0.027 0.000 2.079 148 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 148 L C 2.800 179.613 176.870 -0.096 0.000 1.081 148 L CA 1.635 56.443 54.840 -0.052 0.000 0.752 148 L CB -0.773 41.180 42.059 -0.177 0.000 0.896 148 L HN 0.219 nan 8.230 nan 0.000 0.433 149 S N -0.039 115.579 115.700 -0.136 0.000 2.355 149 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 149 S C 1.972 176.492 174.600 -0.133 0.000 1.031 149 S CA 1.073 59.218 58.200 -0.093 0.000 0.993 149 S CB -0.142 63.073 63.200 0.026 0.000 0.859 149 S HN 0.292 nan 8.310 nan 0.000 0.453 150 L N 0.345 121.430 121.223 -0.230 0.000 2.141 150 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 150 L C 2.513 178.893 176.870 -0.816 0.000 1.094 150 L CA 1.608 56.181 54.840 -0.446 0.000 0.763 150 L CB -0.535 41.267 42.059 -0.427 0.000 0.908 150 L HN 0.450 nan 8.230 nan 0.000 0.437 151 H N -1.140 117.402 119.070 -0.881 0.000 2.389 151 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 151 H C 2.272 177.365 175.328 -0.391 0.000 1.081 151 H CA 1.945 57.551 56.048 -0.738 0.000 1.345 151 H CB 0.035 29.567 29.762 -0.384 0.000 1.393 151 H HN 0.324 nan 8.280 nan 0.000 0.520 152 H N -0.975 117.860 119.070 -0.392 0.000 2.353 152 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 152 H C 2.572 177.624 175.328 -0.460 0.000 1.090 152 H CA 1.804 57.613 56.048 -0.397 0.000 1.327 152 H CB -0.178 29.397 29.762 -0.312 0.000 1.383 152 H HN 0.316 nan 8.280 nan 0.000 0.508 153 S N -0.615 114.923 115.700 -0.271 0.000 2.356 153 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 153 S C 2.347 176.771 174.600 -0.293 0.000 1.032 153 S CA 1.105 59.151 58.200 -0.257 0.000 1.005 153 S CB -0.641 62.445 63.200 -0.190 0.000 0.867 153 S HN 0.598 nan 8.310 nan 0.000 0.449 154 A N -0.123 122.472 122.820 -0.376 0.000 1.969 154 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 154 A C 2.288 179.706 177.584 -0.276 0.000 1.169 154 A CA 1.985 53.855 52.037 -0.278 0.000 0.635 154 A CB -1.015 17.836 19.000 -0.249 0.000 0.810 154 A HN 0.581 nan 8.150 nan 0.000 0.445 155 T N -1.054 113.243 114.554 -0.429 0.000 3.031 155 T HA 0.057 4.407 4.350 -0.000 0.000 0.254 155 T C 1.687 176.173 174.700 -0.358 0.000 1.060 155 T CA 0.899 62.756 62.100 -0.404 0.000 1.135 155 T CB 0.067 68.594 68.868 -0.569 0.000 0.896 155 T HN 0.272 nan 8.240 nan 0.000 0.472 156 K N 0.071 120.188 120.400 -0.473 0.000 2.360 156 K HA 0.324 4.644 4.320 -0.000 0.000 0.196 156 K C 1.515 177.995 176.600 -0.201 0.000 1.049 156 K CA 0.627 56.659 56.287 -0.426 0.000 1.049 156 K CB 0.879 32.859 32.500 -0.867 0.000 0.881 156 K HN 0.389 nan 8.250 nan 0.000 0.542 157 G N 1.795 110.486 108.800 -0.182 0.000 2.176 157 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 157 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 157 G C -0.159 174.790 174.900 0.081 0.000 0.979 157 G CA 0.758 45.841 45.100 -0.029 0.000 0.641 157 G HN 0.384 nan 8.290 nan 0.000 0.530 158 Y N -1.735 118.546 120.300 -0.033 0.000 2.558 158 Y HA 0.747 5.297 4.550 -0.000 0.000 0.333 158 Y C -2.949 173.004 175.900 0.089 0.000 1.125 158 Y CA -2.516 55.588 58.100 0.007 0.000 1.039 158 Y CB 0.851 39.314 38.460 0.004 0.000 1.331 158 Y HN 0.090 nan 8.280 nan 0.000 0.456 159 P HA 0.158 nan 4.420 nan 0.000 0.272 159 P C -0.463 176.872 177.300 0.059 0.000 1.230 159 P CA -0.173 63.009 63.100 0.137 0.000 0.788 159 P CB 1.823 33.557 31.700 0.057 0.000 0.949 160 K N 0.534 120.966 120.400 0.054 0.000 2.097 160 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 160 K C 0.969 177.571 176.600 0.003 0.000 1.050 160 K CA 1.368 57.669 56.287 0.024 0.000 0.938 160 K CB -0.134 32.379 32.500 0.021 0.000 0.718 160 K HN 0.495 nan 8.250 nan 0.000 0.442 161 M N 0.089 119.689 119.600 -0.001 0.000 2.395 161 M HA 0.248 4.728 4.480 -0.000 0.000 0.307 161 M C -0.950 175.339 176.300 -0.019 0.000 1.091 161 M CA -0.528 54.767 55.300 -0.009 0.000 0.919 161 M CB 2.529 35.121 32.600 -0.013 0.000 1.662 161 M HN -0.172 nan 8.290 nan 0.000 0.440 162 S N 1.197 116.892 115.700 -0.008 0.000 2.536 162 S HA 0.959 5.429 4.470 -0.000 0.000 0.271 162 S C -0.976 173.653 174.600 0.048 0.000 1.134 162 S CA -0.333 57.870 58.200 0.005 0.000 0.897 162 S CB 1.999 65.212 63.200 0.021 0.000 1.094 162 S HN 1.007 nan 8.310 nan 0.000 0.473 163 G N 1.825 110.666 108.800 0.068 0.000 2.550 163 G HA2 0.638 4.598 3.960 -0.000 0.000 0.293 163 G HA3 0.638 4.598 3.960 -0.000 0.000 0.293 163 G C -2.361 172.643 174.900 0.174 0.000 1.402 163 G CA -0.535 44.640 45.100 0.126 0.000 0.784 163 G HN 0.641 nan 8.290 nan 0.000 0.482 164 F N -0.176 119.806 119.950 0.054 0.000 2.565 164 F HA 0.819 5.346 4.527 -0.000 0.000 0.313 164 F C -0.642 175.140 175.800 -0.030 0.000 1.091 164 F CA -1.103 56.912 58.000 0.026 0.000 0.915 164 F CB 2.008 41.026 39.000 0.030 0.000 1.208 164 F HN 0.325 nan 8.300 nan 0.000 0.453 165 I N 4.640 125.064 120.570 -0.243 0.000 2.466 165 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 165 I C -1.080 175.031 176.117 -0.011 0.000 1.026 165 I CA -0.582 60.684 61.300 -0.056 0.000 1.078 165 I CB 1.955 39.879 38.000 -0.127 0.000 1.249 165 I HN 0.598 nan 8.210 nan 0.000 0.429 166 H N 4.182 123.395 119.070 0.238 0.000 2.463 166 H HA 0.627 5.183 4.556 -0.000 0.000 0.332 166 H C -0.510 174.888 175.328 0.115 0.000 1.127 166 H CA -0.434 55.769 56.048 0.259 0.000 1.238 166 H CB 1.974 31.875 29.762 0.231 0.000 1.478 166 H HN 0.384 nan 8.280 nan 0.000 0.499 167 V N 1.633 121.710 119.914 0.272 0.000 2.864 167 V HA 0.647 4.767 4.120 -0.000 0.000 0.314 167 V C -2.875 173.304 176.094 0.142 0.000 1.073 167 V CA -2.745 59.653 62.300 0.163 0.000 0.956 167 V CB 2.134 34.034 31.823 0.128 0.000 1.023 167 V HN 0.577 nan 8.190 nan 0.000 0.435 168 P HA 0.338 nan 4.420 nan 0.000 0.275 168 P C -1.077 176.298 177.300 0.125 0.000 1.266 168 P CA -0.165 62.988 63.100 0.088 0.000 0.793 168 P CB 0.163 31.938 31.700 0.125 0.000 1.074 169 Y N -0.229 120.132 120.300 0.102 0.000 2.426 169 Y HA 0.106 4.656 4.550 -0.000 0.000 0.344 169 Y C 1.204 177.159 175.900 0.091 0.000 1.256 169 Y CA 0.166 58.318 58.100 0.087 0.000 1.451 169 Y CB -0.390 38.102 38.460 0.054 0.000 1.342 169 Y HN 0.145 nan 8.280 nan 0.000 0.600 170 I N 0.035 120.774 120.570 0.281 0.000 2.677 170 I HA 0.369 4.539 4.170 -0.000 0.000 0.305 170 I C -2.138 174.057 176.117 0.130 0.000 0.988 170 I CA -2.476 58.940 61.300 0.194 0.000 1.260 170 I CB 1.262 39.382 38.000 0.200 0.000 1.410 170 I HN 0.319 nan 8.210 nan 0.000 0.523 171 P HA -0.273 nan 4.420 nan 0.000 0.217 171 P C 1.196 178.502 177.300 0.009 0.000 1.158 171 P CA 2.176 65.305 63.100 0.048 0.000 0.887 171 P CB -0.103 31.626 31.700 0.049 0.000 0.792 172 E N -0.077 120.131 120.200 0.014 0.000 2.267 172 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 172 E C 1.730 178.301 176.600 -0.048 0.000 0.998 172 E CA 0.975 57.367 56.400 -0.013 0.000 0.830 172 E CB -0.914 28.782 29.700 -0.005 0.000 0.751 172 E HN 0.413 nan 8.360 nan 0.000 0.491 173 Q N -0.055 119.708 119.800 -0.062 0.000 2.378 173 Q HA 0.000 4.340 4.340 -0.000 0.000 0.205 173 Q C 1.893 177.714 176.000 -0.298 0.000 0.954 173 Q CA 0.366 56.072 55.803 -0.161 0.000 0.901 173 Q CB 0.221 28.874 28.738 -0.141 0.000 0.981 173 Q HN 0.390 nan 8.270 nan 0.000 0.483 174 I N 0.440 120.879 120.570 -0.218 0.000 2.716 174 I HA -0.169 4.001 4.170 -0.000 0.000 0.259 174 I C 2.035 178.069 176.117 -0.137 0.000 1.172 174 I CA 0.608 61.782 61.300 -0.211 0.000 1.478 174 I CB -0.804 37.130 38.000 -0.110 0.000 1.104 174 I HN 0.175 nan 8.210 nan 0.000 0.439 175 I N 2.441 122.953 120.570 -0.098 0.000 2.074 175 I HA -0.329 3.841 4.170 -0.000 0.000 0.238 175 I C 2.077 178.152 176.117 -0.070 0.000 1.037 175 I CA 2.237 63.496 61.300 -0.068 0.000 1.301 175 I CB -1.749 36.220 38.000 -0.051 0.000 1.016 175 I HN 0.351 nan 8.210 nan 0.000 0.400 176 D N 0.273 120.624 120.400 -0.082 0.000 2.378 176 D HA -0.127 4.513 4.640 -0.000 0.000 0.227 176 D C 1.610 177.863 176.300 -0.078 0.000 1.012 176 D CA 0.591 54.548 54.000 -0.071 0.000 0.905 176 D CB -0.178 40.582 40.800 -0.067 0.000 0.895 176 D HN 0.248 nan 8.370 nan 0.000 0.532 177 K N 0.374 120.713 120.400 -0.102 0.000 2.186 177 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 177 K C 2.089 178.653 176.600 -0.060 0.000 1.052 177 K CA 0.207 56.437 56.287 -0.095 0.000 0.965 177 K CB -0.043 32.373 32.500 -0.140 0.000 0.746 177 K HN 0.326 nan 8.250 nan 0.000 0.457 178 I N 1.067 121.605 120.570 -0.055 0.000 2.151 178 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 178 I C 2.450 178.551 176.117 -0.028 0.000 1.080 178 I CA 1.722 63.001 61.300 -0.036 0.000 1.339 178 I CB -0.859 37.122 38.000 -0.032 0.000 1.039 178 I HN 0.207 nan 8.210 nan 0.000 0.409 179 G N 1.221 110.003 108.800 -0.030 0.000 2.422 179 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 179 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 179 G C 1.454 176.341 174.900 -0.021 0.000 1.146 179 G CA 0.430 45.516 45.100 -0.023 0.000 0.769 179 G HN 0.224 nan 8.290 nan 0.000 0.547 180 K N 1.012 121.397 120.400 -0.026 0.000 2.611 180 K HA 0.109 4.429 4.320 -0.000 0.000 0.193 180 K C 1.249 177.839 176.600 -0.016 0.000 1.026 180 K CA 0.298 56.572 56.287 -0.022 0.000 1.063 180 K CB -0.819 31.665 32.500 -0.026 0.000 0.839 180 K HN 0.419 nan 8.250 nan 0.000 0.505 181 G N 2.056 110.846 108.800 -0.016 0.000 2.392 181 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.290 181 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.290 181 G C -0.533 174.362 174.900 -0.008 0.000 1.032 181 G CA 0.058 45.152 45.100 -0.011 0.000 1.269 181 G HN 0.257 nan 8.290 nan 0.000 0.511 182 Q N -1.465 118.329 119.800 -0.010 0.000 2.927 182 Q HA 0.286 4.626 4.340 -0.000 0.000 0.217 182 Q C -1.132 174.864 176.000 -0.008 0.000 1.015 182 Q CA -0.429 55.372 55.803 -0.003 0.000 1.037 182 Q CB 1.437 30.176 28.738 0.002 0.000 2.023 182 Q HN 0.847 nan 8.270 nan 0.000 0.513 183 V N 5.116 125.032 119.914 0.003 0.000 2.327 183 V HA 0.421 4.541 4.120 -0.000 0.000 0.272 183 V C -1.896 174.215 176.094 0.028 0.000 1.019 183 V CA -1.039 61.262 62.300 0.002 0.000 0.814 183 V CB 1.055 32.879 31.823 0.002 0.000 1.040 183 V HN 0.508 nan 8.190 nan 0.000 0.440 184 P HA 0.376 nan 4.420 nan 0.000 0.272 184 P C -2.717 174.655 177.300 0.121 0.000 1.240 184 P CA -1.364 61.804 63.100 0.114 0.000 0.791 184 P CB 0.280 32.116 31.700 0.227 0.000 0.978 185 P HA 0.172 nan 4.420 nan 0.000 0.272 185 P C -0.332 177.070 177.300 0.171 0.000 1.240 185 P CA 0.078 63.251 63.100 0.122 0.000 0.791 185 P CB 0.381 32.144 31.700 0.105 0.000 0.978 186 S N 0.402 116.183 115.700 0.136 0.000 2.638 186 S HA 0.823 5.293 4.470 -0.000 0.000 0.274 186 S C -1.132 173.540 174.600 0.120 0.000 1.157 186 S CA -0.831 57.462 58.200 0.155 0.000 0.826 186 S CB 1.507 64.785 63.200 0.129 0.000 1.139 186 S HN 0.475 nan 8.310 nan 0.000 0.474 187 M N 2.407 122.083 119.600 0.125 0.000 2.433 187 M HA 0.487 4.967 4.480 -0.000 0.000 0.290 187 M C -0.437 175.925 176.300 0.103 0.000 1.173 187 M CA -0.384 54.976 55.300 0.099 0.000 0.905 187 M CB 2.282 34.938 32.600 0.094 0.000 1.692 187 M HN 1.093 nan 8.290 nan 0.000 0.462 188 S N 2.808 118.557 115.700 0.083 0.000 2.563 188 S HA -0.026 4.444 4.470 -0.000 0.000 0.284 188 S C 0.634 175.296 174.600 0.103 0.000 1.331 188 S CA -0.055 58.203 58.200 0.096 0.000 1.047 188 S CB 0.388 63.630 63.200 0.070 0.000 0.859 188 S HN 0.828 nan 8.310 nan 0.000 0.514 189 Y N 2.512 122.841 120.300 0.048 0.000 2.181 189 Y HA -0.098 4.451 4.550 -0.000 0.000 0.288 189 Y C 2.019 177.941 175.900 0.036 0.000 1.146 189 Y CA 2.280 60.408 58.100 0.046 0.000 1.164 189 Y CB -0.600 37.885 38.460 0.042 0.000 0.982 189 Y HN 0.835 nan 8.280 nan 0.000 0.515 190 E N -0.009 120.168 120.200 -0.037 0.000 2.085 190 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 190 E C 2.357 178.872 176.600 -0.141 0.000 0.994 190 E CA 1.893 58.232 56.400 -0.101 0.000 0.801 190 E CB -0.482 29.228 29.700 0.017 0.000 0.743 190 E HN 0.649 nan 8.360 nan 0.000 0.453 191 M N -0.140 119.412 119.600 -0.079 0.000 2.132 191 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 191 M C 1.854 178.099 176.300 -0.092 0.000 1.065 191 M CA 1.440 56.706 55.300 -0.057 0.000 1.122 191 M CB 0.024 32.619 32.600 -0.008 0.000 1.365 191 M HN 0.086 nan 8.290 nan 0.000 0.411 192 I N 0.246 120.738 120.570 -0.129 0.000 2.226 192 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 192 I C 2.310 178.301 176.117 -0.211 0.000 1.100 192 I CA 0.804 62.025 61.300 -0.133 0.000 1.374 192 I CB -0.529 37.411 38.000 -0.101 0.000 1.057 192 I HN 0.376 nan 8.210 nan 0.000 0.413 193 L N 1.167 122.154 121.223 -0.393 0.000 2.046 193 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 193 L C 2.401 179.162 176.870 -0.181 0.000 1.077 193 L CA 2.010 56.638 54.840 -0.353 0.000 0.747 193 L CB -0.684 41.069 42.059 -0.510 0.000 0.896 193 L HN 0.167 nan 8.230 nan 0.000 0.432 194 E N -0.170 119.941 120.200 -0.148 0.000 2.110 194 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 194 E C 2.095 178.654 176.600 -0.069 0.000 0.988 194 E CA 1.440 57.789 56.400 -0.086 0.000 0.804 194 E CB -0.361 29.302 29.700 -0.061 0.000 0.745 194 E HN 0.556 nan 8.360 nan 0.000 0.458 195 A N 0.015 122.793 122.820 -0.069 0.000 1.908 195 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 195 A C 2.480 180.027 177.584 -0.061 0.000 1.181 195 A CA 1.751 53.758 52.037 -0.050 0.000 0.627 195 A CB -0.793 18.185 19.000 -0.036 0.000 0.818 195 A HN 0.205 nan 8.150 nan 0.000 0.445 196 V N 0.082 119.948 119.914 -0.079 0.000 2.427 196 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 196 V C 2.413 178.462 176.094 -0.075 0.000 1.051 196 V CA 2.276 64.525 62.300 -0.085 0.000 1.048 196 V CB -0.693 31.073 31.823 -0.096 0.000 0.666 196 V HN 0.538 nan 8.190 nan 0.000 0.456 197 K N -0.176 120.182 120.400 -0.070 0.000 2.057 197 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 197 K C 2.093 178.663 176.600 -0.050 0.000 1.049 197 K CA 1.419 57.671 56.287 -0.058 0.000 0.931 197 K CB -0.414 32.054 32.500 -0.053 0.000 0.714 197 K HN 0.333 nan 8.250 nan 0.000 0.440 198 V N 1.409 121.295 119.914 -0.047 0.000 2.343 198 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 198 V C 2.369 178.436 176.094 -0.044 0.000 1.051 198 V CA 2.046 64.323 62.300 -0.039 0.000 1.036 198 V CB -0.701 31.102 31.823 -0.033 0.000 0.654 198 V HN 0.368 nan 8.190 nan 0.000 0.451 199 A N -0.047 122.742 122.820 -0.052 0.000 1.908 199 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 199 A C 2.180 179.730 177.584 -0.056 0.000 1.181 199 A CA 2.049 54.051 52.037 -0.057 0.000 0.627 199 A CB -0.561 18.397 19.000 -0.069 0.000 0.818 199 A HN 0.519 nan 8.150 nan 0.000 0.445 200 I N -0.441 120.093 120.570 -0.059 0.000 2.179 200 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 200 I C 2.522 178.614 176.117 -0.041 0.000 1.088 200 I CA 1.733 63.001 61.300 -0.054 0.000 1.357 200 I CB -0.538 37.429 38.000 -0.055 0.000 1.051 200 I HN 0.442 nan 8.210 nan 0.000 0.409 201 E N 0.395 120.572 120.200 -0.038 0.000 2.051 201 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 201 E C 2.320 178.903 176.600 -0.028 0.000 0.991 201 E CA 1.428 57.810 56.400 -0.031 0.000 0.799 201 E CB -0.151 29.532 29.700 -0.028 0.000 0.748 201 E HN 0.297 nan 8.360 nan 0.000 0.449 202 V N 1.465 121.360 119.914 -0.032 0.000 2.343 202 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 202 V C 2.342 178.419 176.094 -0.029 0.000 1.051 202 V CA 1.802 64.085 62.300 -0.030 0.000 1.036 202 V CB -0.753 31.049 31.823 -0.035 0.000 0.654 202 V HN 0.322 nan 8.190 nan 0.000 0.451 203 A N -0.138 122.662 122.820 -0.033 0.000 1.877 203 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 203 A C 2.235 179.804 177.584 -0.024 0.000 1.186 203 A CA 1.879 53.898 52.037 -0.030 0.000 0.620 203 A CB -0.580 18.397 19.000 -0.038 0.000 0.822 203 A HN 0.486 nan 8.150 nan 0.000 0.443 204 L N -0.653 120.556 121.223 -0.024 0.000 2.012 204 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 204 L C 2.617 179.478 176.870 -0.016 0.000 1.073 204 L CA 1.864 56.693 54.840 -0.018 0.000 0.748 204 L CB -0.640 41.408 42.059 -0.018 0.000 0.891 204 L HN 0.481 nan 8.230 nan 0.000 0.431 205 E N -0.422 119.767 120.200 -0.017 0.000 2.204 205 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 205 E C 1.980 178.572 176.600 -0.013 0.000 0.990 205 E CA 1.064 57.456 56.400 -0.015 0.000 0.821 205 E CB 0.011 29.702 29.700 -0.016 0.000 0.750 205 E HN 0.348 nan 8.360 nan 0.000 0.477 206 E N 0.467 120.659 120.200 -0.015 0.000 2.208 206 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 206 E C 0.057 176.651 176.600 -0.010 0.000 0.988 206 E CA 0.193 56.585 56.400 -0.013 0.000 0.828 206 E CB 0.138 29.829 29.700 -0.015 0.000 0.763 206 E HN -0.023 nan 8.360 nan 0.000 0.478 207 L N 1.289 122.506 121.223 -0.010 0.000 2.367 207 L HA 0.195 4.535 4.340 -0.000 0.000 0.275 207 L C 0.009 176.876 176.870 -0.007 0.000 1.129 207 L CA 0.096 54.932 54.840 -0.007 0.000 0.839 207 L CB 0.276 42.330 42.059 -0.008 0.000 1.133 207 L HN 0.255 nan 8.230 nan 0.000 0.453 208 L N 0.000 121.220 121.223 -0.005 0.000 2.949 208 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502