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 1m98_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFTIDTARSI FPETLAADVV PATIARFKQL SAEDQLALIW FAYLEMGKTI DATA SEQUENCE TIAAPGAANM QFAENTLQEI RQMTPLQQTQ AMCDLANRTD TPICRTYASW DATA SEQUENCE SPNIKLGFWY ELGRFMDQGL VAPIPEGYKL SANANAILVT IQGIDPGQQI DATA SEQUENCE TVLRNCVVDM GFDTSKLGSY QRVAEPVVPP QEMSQRTKVQ IEGVTNSTVL DATA SEQUENCE QYMDNLNAND FDNLISLFAE DGALQPPFQK PIVGKENTLR FFREECQNLK DATA SEQUENCE LIPERGVSEP TEDGYTQIKV TGKVQTPWFG GNVGMNIAWR FLLNPENKVF DATA SEQUENCE FVAIDLLASP KELL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.131 177.300 -0.282 0.000 1.155 2 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 2 P CB 0.000 31.710 31.700 0.018 0.000 0.726 3 F N 1.589 121.385 119.950 -0.257 0.000 2.399 3 F HA 0.611 5.119 4.527 -0.031 0.000 0.328 3 F C 1.076 176.880 175.800 0.008 0.000 1.084 3 F CA -0.339 57.561 58.000 -0.168 0.000 1.053 3 F CB 1.238 40.075 39.000 -0.272 0.000 1.209 3 F HN -0.139 nan 8.300 nan 0.000 0.502 4 T N -0.909 113.785 114.554 0.233 0.000 2.949 4 T HA 0.458 4.789 4.350 -0.031 0.000 0.287 4 T C 1.111 175.909 174.700 0.164 0.000 1.034 4 T CA -0.777 61.471 62.100 0.246 0.000 1.018 4 T CB 1.212 70.134 68.868 0.090 0.000 1.135 4 T HN 0.331 nan 8.240 nan 0.000 0.532 5 I N 0.796 121.365 120.570 -0.001 0.000 2.127 5 I HA -0.126 4.025 4.170 -0.031 0.000 0.241 5 I C 2.345 178.220 176.117 -0.403 0.000 1.075 5 I CA 1.821 62.891 61.300 -0.383 0.000 1.334 5 I CB -1.368 36.446 38.000 -0.310 0.000 1.040 5 I HN 0.837 nan 8.210 nan 0.000 0.405 6 D N 0.695 120.970 120.400 -0.208 0.000 2.158 6 D HA -0.185 4.436 4.640 -0.031 0.000 0.197 6 D C 2.042 178.242 176.300 -0.167 0.000 0.995 6 D CA 1.862 55.756 54.000 -0.176 0.000 0.846 6 D CB 0.140 40.886 40.800 -0.090 0.000 0.941 6 D HN 0.228 nan 8.370 nan 0.000 0.456 7 T N -0.594 113.895 114.554 -0.107 0.000 2.821 7 T HA -0.051 4.281 4.350 -0.031 0.000 0.267 7 T C 1.936 176.596 174.700 -0.068 0.000 1.046 7 T CA 1.281 63.348 62.100 -0.055 0.000 1.139 7 T CB -0.473 68.397 68.868 0.004 0.000 0.871 7 T HN 0.270 nan 8.240 nan 0.000 0.454 8 A N 1.982 124.695 122.820 -0.178 0.000 1.978 8 A HA -0.157 4.145 4.320 -0.031 0.000 0.220 8 A C 2.310 179.708 177.584 -0.309 0.000 1.170 8 A CA 1.342 53.222 52.037 -0.263 0.000 0.636 8 A CB -0.526 18.129 19.000 -0.574 0.000 0.810 8 A HN 0.429 nan 8.150 nan 0.000 0.448 9 R N -0.113 120.103 120.500 -0.474 0.000 2.159 9 R HA -0.076 4.245 4.340 -0.031 0.000 0.237 9 R C 1.630 177.953 176.300 0.039 0.000 1.131 9 R CA 1.453 57.459 56.100 -0.156 0.000 0.982 9 R CB -0.289 29.917 30.300 -0.157 0.000 0.868 9 R HN 0.475 nan 8.270 nan 0.000 0.453 10 S N 0.900 116.604 115.700 0.006 0.000 2.575 10 S HA 0.111 4.562 4.470 -0.031 0.000 0.215 10 S C 0.912 175.544 174.600 0.053 0.000 0.966 10 S CA -0.291 57.928 58.200 0.033 0.000 0.911 10 S CB -0.226 62.976 63.200 0.004 0.000 0.780 10 S HN 0.303 nan 8.310 nan 0.000 0.514 11 I N -1.094 119.524 120.570 0.080 0.000 2.813 11 I HA 0.212 4.363 4.170 -0.031 0.000 0.287 11 I C -0.391 175.795 176.117 0.116 0.000 1.196 11 I CA -0.545 60.761 61.300 0.010 0.000 1.421 11 I CB -0.381 37.635 38.000 0.026 0.000 1.365 11 I HN 0.097 nan 8.210 nan 0.000 0.591 12 F N 2.735 122.730 119.950 0.075 0.000 2.797 12 F HA -0.103 4.406 4.527 -0.031 0.000 0.273 12 F C -1.634 174.194 175.800 0.048 0.000 1.020 12 F CA 0.061 58.097 58.000 0.060 0.000 0.961 12 F CB -1.773 37.263 39.000 0.060 0.000 1.020 12 F HN 0.538 nan 8.300 nan 0.000 0.840 13 P HA -0.138 nan 4.420 nan 0.000 0.228 13 P C 1.315 178.673 177.300 0.098 0.000 1.151 13 P CA 1.189 64.348 63.100 0.097 0.000 0.770 13 P CB 0.267 31.999 31.700 0.054 0.000 0.786 14 E N -0.979 119.292 120.200 0.119 0.000 2.489 14 E HA 0.031 4.362 4.350 -0.031 0.000 0.193 14 E C 0.154 176.805 176.600 0.086 0.000 1.057 14 E CA 0.433 56.889 56.400 0.093 0.000 0.866 14 E CB -0.473 29.282 29.700 0.092 0.000 0.916 14 E HN 0.224 nan 8.360 nan 0.000 0.500 15 T N 1.978 116.593 114.554 0.103 0.000 2.817 15 T HA 0.090 4.421 4.350 -0.031 0.000 0.295 15 T C 0.141 174.868 174.700 0.046 0.000 0.958 15 T CA -0.102 62.036 62.100 0.063 0.000 1.157 15 T CB 0.563 69.469 68.868 0.062 0.000 0.898 15 T HN -0.046 nan 8.240 nan 0.000 0.536 16 L N 4.728 125.970 121.223 0.032 0.000 2.287 16 L HA 0.587 4.908 4.340 -0.031 0.000 0.280 16 L C 0.439 177.330 176.870 0.035 0.000 1.055 16 L CA -0.246 54.616 54.840 0.036 0.000 0.863 16 L CB -0.356 41.723 42.059 0.034 0.000 1.245 16 L HN 0.761 nan 8.230 nan 0.000 0.432 17 A N 3.895 126.744 122.820 0.050 0.000 2.346 17 A HA 0.659 4.961 4.320 -0.031 0.000 0.252 17 A C 0.533 178.203 177.584 0.144 0.000 1.089 17 A CA 0.075 52.155 52.037 0.073 0.000 0.797 17 A CB 0.419 19.466 19.000 0.078 0.000 1.047 17 A HN 0.932 nan 8.150 nan 0.000 0.494 18 A N 1.234 124.194 122.820 0.232 0.000 3.126 18 A HA 0.402 4.703 4.320 -0.031 0.000 0.268 18 A C 0.578 178.285 177.584 0.204 0.000 1.605 18 A CA 0.205 52.370 52.037 0.213 0.000 1.305 18 A CB -0.798 18.309 19.000 0.179 0.000 1.160 18 A HN 0.790 nan 8.150 nan 0.000 0.609 19 D N 0.306 120.781 120.400 0.126 0.000 2.378 19 D HA -0.137 4.484 4.640 -0.031 0.000 0.227 19 D C 1.147 177.354 176.300 -0.155 0.000 1.012 19 D CA 0.828 54.802 54.000 -0.043 0.000 0.905 19 D CB -0.363 40.468 40.800 0.051 0.000 0.895 19 D HN 0.230 nan 8.370 nan 0.000 0.532 20 V N -0.061 119.799 119.914 -0.091 0.000 2.867 20 V HA -0.191 3.910 4.120 -0.031 0.000 0.260 20 V C 2.023 178.016 176.094 -0.169 0.000 1.099 20 V CA 0.955 63.196 62.300 -0.098 0.000 1.122 20 V CB -0.188 31.606 31.823 -0.048 0.000 0.708 20 V HN 0.170 nan 8.190 nan 0.000 0.490 21 V N 1.131 120.869 119.914 -0.293 0.000 2.229 21 V HA -0.087 4.014 4.120 -0.031 0.000 0.243 21 V C 0.245 176.096 176.094 -0.405 0.000 1.042 21 V CA 2.633 64.707 62.300 -0.375 0.000 1.000 21 V CB -1.735 29.812 31.823 -0.460 0.000 0.637 21 V HN 0.526 nan 8.190 nan 0.000 0.446 22 P HA -0.134 nan 4.420 nan 0.000 0.216 22 P C 1.599 178.785 177.300 -0.191 0.000 1.150 22 P CA 2.024 64.907 63.100 -0.362 0.000 0.837 22 P CB -0.176 31.294 31.700 -0.384 0.000 0.786 23 A N -0.517 122.202 122.820 -0.168 0.000 1.865 23 A HA -0.194 4.107 4.320 -0.031 0.000 0.217 23 A C 2.274 179.824 177.584 -0.057 0.000 1.191 23 A CA 2.643 54.628 52.037 -0.087 0.000 0.623 23 A CB -1.959 17.000 19.000 -0.068 0.000 0.826 23 A HN 0.176 nan 8.150 nan 0.000 0.444 24 T N 0.525 115.036 114.554 -0.071 0.000 2.746 24 T HA -0.110 4.221 4.350 -0.031 0.000 0.267 24 T C 1.788 176.490 174.700 0.002 0.000 1.039 24 T CA 1.383 63.465 62.100 -0.031 0.000 1.142 24 T CB -0.303 68.534 68.868 -0.053 0.000 0.866 24 T HN 0.290 nan 8.240 nan 0.000 0.444 25 I N 1.752 122.291 120.570 -0.051 0.000 2.208 25 I HA -0.152 3.999 4.170 -0.031 0.000 0.245 25 I C 2.886 179.062 176.117 0.098 0.000 1.097 25 I CA 1.180 62.467 61.300 -0.021 0.000 1.363 25 I CB -1.537 36.410 38.000 -0.089 0.000 1.051 25 I HN 0.204 nan 8.210 nan 0.000 0.413 26 A N 0.692 123.534 122.820 0.037 0.000 1.933 26 A HA -0.196 4.106 4.320 -0.031 0.000 0.218 26 A C 2.459 180.082 177.584 0.064 0.000 1.175 26 A CA 1.247 53.310 52.037 0.044 0.000 0.628 26 A CB -0.491 18.512 19.000 0.005 0.000 0.814 26 A HN 0.334 nan 8.150 nan 0.000 0.444 27 R N -1.758 118.782 120.500 0.068 0.000 2.073 27 R HA -0.106 4.216 4.340 -0.031 0.000 0.234 27 R C 2.020 178.372 176.300 0.087 0.000 1.134 27 R CA 1.592 57.729 56.100 0.062 0.000 0.952 27 R CB -0.622 29.711 30.300 0.056 0.000 0.850 27 R HN 0.580 nan 8.270 nan 0.000 0.433 28 F N 2.382 122.323 119.950 -0.015 0.000 2.120 28 F HA -0.248 4.258 4.527 -0.035 0.000 0.300 28 F C 1.721 177.515 175.800 -0.010 0.000 1.095 28 F CA 1.656 59.650 58.000 -0.010 0.000 1.249 28 F CB -0.009 38.980 39.000 -0.019 0.000 0.995 28 F HN -0.161 nan 8.300 nan 0.000 0.480 29 K N -0.356 120.106 120.400 0.103 0.000 2.280 29 K HA -0.168 4.133 4.320 -0.031 0.000 0.202 29 K C 1.874 178.424 176.600 -0.084 0.000 1.047 29 K CA 1.123 57.413 56.287 0.004 0.000 0.942 29 K CB -0.186 32.364 32.500 0.083 0.000 0.739 29 K HN 0.384 nan 8.250 nan 0.000 0.457 30 Q N 0.478 120.236 119.800 -0.069 0.000 2.369 30 Q HA 0.030 4.352 4.340 -0.031 0.000 0.206 30 Q C 0.892 176.834 176.000 -0.097 0.000 0.963 30 Q CA 0.642 56.408 55.803 -0.063 0.000 0.894 30 Q CB -0.132 28.587 28.738 -0.032 0.000 0.965 30 Q HN 0.340 nan 8.270 nan 0.000 0.475 31 L N 1.408 122.527 121.223 -0.173 0.000 2.466 31 L HA 0.123 4.444 4.340 -0.031 0.000 0.257 31 L C 0.927 177.700 176.870 -0.162 0.000 1.189 31 L CA -0.522 54.217 54.840 -0.168 0.000 0.813 31 L CB 0.348 42.262 42.059 -0.242 0.000 1.118 31 L HN 0.002 nan 8.230 nan 0.000 0.471 32 S N 0.557 116.198 115.700 -0.098 0.000 2.579 32 S HA 0.199 4.650 4.470 -0.031 0.000 0.275 32 S C 1.094 175.632 174.600 -0.104 0.000 1.345 32 S CA -0.181 57.975 58.200 -0.073 0.000 1.031 32 S CB 1.408 64.596 63.200 -0.020 0.000 0.892 32 S HN 0.710 nan 8.310 nan 0.000 0.529 33 A N 2.194 124.966 122.820 -0.081 0.000 1.892 33 A HA -0.213 4.088 4.320 -0.031 0.000 0.218 33 A C 2.207 179.738 177.584 -0.089 0.000 1.188 33 A CA 1.973 53.962 52.037 -0.082 0.000 0.631 33 A CB -1.330 17.645 19.000 -0.042 0.000 0.822 33 A HN 1.072 nan 8.150 nan 0.000 0.447 34 E N -0.657 119.498 120.200 -0.074 0.000 2.051 34 E HA -0.262 4.069 4.350 -0.031 0.000 0.192 34 E C 1.432 177.927 176.600 -0.175 0.000 0.991 34 E CA 1.420 57.741 56.400 -0.132 0.000 0.799 34 E CB -0.487 29.153 29.700 -0.100 0.000 0.748 34 E HN 0.448 nan 8.360 nan 0.000 0.449 35 D N 0.897 121.275 120.400 -0.037 0.000 2.097 35 D HA -0.144 4.477 4.640 -0.031 0.000 0.195 35 D C 2.177 178.462 176.300 -0.026 0.000 0.989 35 D CA 1.315 55.346 54.000 0.053 0.000 0.827 35 D CB -0.188 40.665 40.800 0.088 0.000 0.966 35 D HN 0.290 nan 8.370 nan 0.000 0.456 36 Q N -0.348 119.361 119.800 -0.150 0.000 2.112 36 Q HA -0.166 4.155 4.340 -0.031 0.000 0.206 36 Q C 2.397 178.401 176.000 0.006 0.000 0.987 36 Q CA 0.986 56.658 55.803 -0.219 0.000 0.858 36 Q CB -0.115 28.355 28.738 -0.446 0.000 0.905 36 Q HN 0.354 nan 8.270 nan 0.000 0.420 37 L N -0.474 120.707 121.223 -0.069 0.000 2.131 37 L HA -0.086 4.235 4.340 -0.031 0.000 0.206 37 L C 2.461 179.278 176.870 -0.088 0.000 1.087 37 L CA 0.719 55.502 54.840 -0.095 0.000 0.767 37 L CB -0.465 41.522 42.059 -0.122 0.000 0.917 37 L HN 0.191 nan 8.230 nan 0.000 0.441 38 A N 0.081 122.819 122.820 -0.137 0.000 1.898 38 A HA -0.198 4.103 4.320 -0.031 0.000 0.216 38 A C 2.289 179.935 177.584 0.103 0.000 1.181 38 A CA 1.397 53.355 52.037 -0.131 0.000 0.620 38 A CB -0.681 18.202 19.000 -0.196 0.000 0.819 38 A HN 0.395 nan 8.150 nan 0.000 0.442 39 L N -0.384 120.963 121.223 0.205 0.000 2.017 39 L HA -0.172 4.149 4.340 -0.031 0.000 0.208 39 L C 2.369 179.378 176.870 0.230 0.000 1.073 39 L CA 1.780 56.800 54.840 0.299 0.000 0.745 39 L CB -0.275 41.950 42.059 0.278 0.000 0.894 39 L HN 0.430 nan 8.230 nan 0.000 0.432 40 I N -1.015 119.648 120.570 0.155 0.000 2.226 40 I HA -0.352 3.799 4.170 -0.031 0.000 0.245 40 I C 2.385 178.524 176.117 0.037 0.000 1.100 40 I CA 1.613 62.943 61.300 0.051 0.000 1.374 40 I CB -0.603 37.353 38.000 -0.074 0.000 1.057 40 I HN 0.630 nan 8.210 nan 0.000 0.413 41 W N 2.136 123.327 121.300 -0.182 0.000 2.315 41 W HA -0.317 4.371 4.660 0.048 0.000 0.323 41 W C 2.260 178.698 176.519 -0.134 0.000 1.233 41 W CA 1.837 59.032 57.345 -0.251 0.000 1.267 41 W CB -0.575 28.581 29.460 -0.508 0.000 1.160 41 W HN 0.078 nan 8.180 nan 0.000 0.474 42 F N 1.067 121.096 119.950 0.132 0.000 2.134 42 F HA -0.115 4.385 4.527 -0.045 0.000 0.299 42 F C 2.832 178.613 175.800 -0.031 0.000 1.097 42 F CA 2.008 60.031 58.000 0.038 0.000 1.264 42 F CB -1.673 37.427 39.000 0.167 0.000 1.001 42 F HN -0.071 nan 8.300 nan 0.000 0.479 43 A N -0.844 122.081 122.820 0.176 0.000 1.902 43 A HA -0.268 4.033 4.320 -0.031 0.000 0.217 43 A C 2.148 179.755 177.584 0.039 0.000 1.181 43 A CA 1.655 53.747 52.037 0.092 0.000 0.623 43 A CB -1.528 17.520 19.000 0.080 0.000 0.818 43 A HN 0.474 nan 8.150 nan 0.000 0.443 44 Y N -0.137 120.085 120.300 -0.129 0.000 2.181 44 Y HA -0.124 4.405 4.550 -0.036 0.000 0.288 44 Y C 2.020 177.803 175.900 -0.196 0.000 1.146 44 Y CA 1.772 59.779 58.100 -0.154 0.000 1.164 44 Y CB -0.242 38.092 38.460 -0.209 0.000 0.982 44 Y HN 0.263 nan 8.280 nan 0.000 0.515 45 L N 0.548 121.648 121.223 -0.204 0.000 2.027 45 L HA -0.121 4.200 4.340 -0.031 0.000 0.206 45 L C 2.266 179.043 176.870 -0.155 0.000 1.074 45 L CA 2.324 56.997 54.840 -0.278 0.000 0.745 45 L CB -0.936 40.900 42.059 -0.372 0.000 0.898 45 L HN 0.224 nan 8.230 nan 0.000 0.433 46 E N -0.446 119.710 120.200 -0.073 0.000 2.118 46 E HA -0.301 4.031 4.350 -0.031 0.000 0.195 46 E C 2.251 178.801 176.600 -0.084 0.000 0.992 46 E CA 2.047 58.420 56.400 -0.045 0.000 0.804 46 E CB -0.393 29.307 29.700 -0.000 0.000 0.741 46 E HN 0.577 nan 8.360 nan 0.000 0.458 47 M N -1.012 118.514 119.600 -0.123 0.000 2.175 47 M HA -0.041 4.420 4.480 -0.031 0.000 0.264 47 M C 1.935 178.140 176.300 -0.159 0.000 1.063 47 M CA 1.959 57.174 55.300 -0.142 0.000 1.119 47 M CB -0.222 32.282 32.600 -0.159 0.000 1.377 47 M HN 0.213 nan 8.290 nan 0.000 0.415 48 G N 0.312 108.975 108.800 -0.227 0.000 2.625 48 G HA2 -0.139 3.803 3.960 -0.031 0.000 0.214 48 G HA3 -0.139 3.803 3.960 -0.031 0.000 0.214 48 G C 1.457 176.298 174.900 -0.099 0.000 1.132 48 G CA 0.297 45.281 45.100 -0.193 0.000 0.782 48 G HN 0.440 nan 8.290 nan 0.000 0.538 49 K N 0.032 120.383 120.400 -0.082 0.000 2.288 49 K HA -0.036 4.265 4.320 -0.031 0.000 0.201 49 K C 2.257 178.838 176.600 -0.032 0.000 1.048 49 K CA 1.570 57.830 56.287 -0.045 0.000 0.956 49 K CB 0.134 32.613 32.500 -0.034 0.000 0.746 49 K HN 0.524 nan 8.250 nan 0.000 0.461 50 T N -2.746 111.784 114.554 -0.040 0.000 3.009 50 T HA 0.237 4.568 4.350 -0.031 0.000 0.267 50 T C 0.359 175.044 174.700 -0.025 0.000 0.942 50 T CA -0.418 61.665 62.100 -0.029 0.000 0.883 50 T CB 0.440 69.287 68.868 -0.033 0.000 1.192 50 T HN -0.211 nan 8.240 nan 0.000 0.524 51 I N 2.641 123.191 120.570 -0.034 0.000 2.436 51 I HA 0.421 4.572 4.170 -0.031 0.000 0.289 51 I C -0.618 175.552 176.117 0.088 0.000 1.010 51 I CA -0.543 60.754 61.300 -0.004 0.000 1.098 51 I CB 1.456 39.386 38.000 -0.118 0.000 1.266 51 I HN 0.044 nan 8.210 nan 0.000 0.434 52 T N 7.182 121.837 114.554 0.168 0.000 2.770 52 T HA 0.453 4.784 4.350 -0.031 0.000 0.297 52 T C 0.343 175.196 174.700 0.256 0.000 0.997 52 T CA -0.264 61.938 62.100 0.170 0.000 0.949 52 T CB 0.967 69.894 68.868 0.097 0.000 0.941 52 T HN 0.406 nan 8.240 nan 0.000 0.457 53 I N 3.069 123.752 120.570 0.189 0.000 2.696 53 I HA 0.458 4.610 4.170 -0.031 0.000 0.284 53 I C 0.476 176.500 176.117 -0.155 0.000 1.129 53 I CA -0.442 60.752 61.300 -0.175 0.000 1.410 53 I CB 0.478 38.432 38.000 -0.077 0.000 1.399 53 I HN 0.636 nan 8.210 nan 0.000 0.579 54 A N 6.972 129.623 122.820 -0.281 0.000 2.289 54 A HA 0.660 4.962 4.320 -0.031 0.000 0.298 54 A C 0.125 177.503 177.584 -0.344 0.000 1.208 54 A CA -0.394 51.493 52.037 -0.250 0.000 0.845 54 A CB 0.485 19.313 19.000 -0.287 0.000 1.125 54 A HN 0.923 nan 8.150 nan 0.000 0.517 55 A N 4.327 126.962 122.820 -0.307 0.000 2.477 55 A HA 0.553 4.854 4.320 -0.031 0.000 0.246 55 A C -2.104 175.263 177.584 -0.362 0.000 1.078 55 A CA -0.891 50.891 52.037 -0.426 0.000 0.770 55 A CB -0.658 18.254 19.000 -0.147 0.000 1.011 55 A HN 0.666 nan 8.150 nan 0.000 0.494 56 P HA 0.371 nan 4.420 nan 0.000 0.275 56 P C 0.530 177.737 177.300 -0.156 0.000 1.228 56 P CA 0.045 62.982 63.100 -0.272 0.000 0.786 56 P CB 0.766 32.437 31.700 -0.048 0.000 0.927 57 G N 0.451 109.155 108.800 -0.159 0.000 2.580 57 G HA2 0.361 4.302 3.960 -0.031 0.000 0.278 57 G HA3 0.361 4.302 3.960 -0.031 0.000 0.278 57 G C 1.040 175.915 174.900 -0.041 0.000 1.212 57 G CA -0.076 44.968 45.100 -0.092 0.000 0.939 57 G HN 0.489 nan 8.290 nan 0.000 0.513 58 A N 0.208 123.012 122.820 -0.027 0.000 1.933 58 A HA 0.151 4.452 4.320 -0.031 0.000 0.218 58 A C 2.649 180.229 177.584 -0.007 0.000 1.175 58 A CA 2.301 54.329 52.037 -0.015 0.000 0.628 58 A CB -0.724 18.263 19.000 -0.022 0.000 0.814 58 A HN 1.351 nan 8.150 nan 0.000 0.444 59 A N -0.354 122.467 122.820 0.002 0.000 2.178 59 A HA -0.166 4.135 4.320 -0.031 0.000 0.218 59 A C 1.871 179.559 177.584 0.173 0.000 1.157 59 A CA 1.942 54.011 52.037 0.053 0.000 0.689 59 A CB -0.537 18.487 19.000 0.039 0.000 0.787 59 A HN 0.587 nan 8.150 nan 0.000 0.465 60 N N -0.909 117.852 118.700 0.100 0.000 2.499 60 N HA 0.091 4.812 4.740 -0.031 0.000 0.182 60 N C 1.589 177.190 175.510 0.153 0.000 1.034 60 N CA 1.079 54.207 53.050 0.130 0.000 0.882 60 N CB -0.246 38.250 38.487 0.015 0.000 1.125 60 N HN 0.393 nan 8.380 nan 0.000 0.436 61 M N 1.045 120.685 119.600 0.066 0.000 2.279 61 M HA -0.152 4.310 4.480 -0.031 0.000 0.264 61 M C 1.956 178.253 176.300 -0.005 0.000 1.062 61 M CA 1.143 56.463 55.300 0.034 0.000 1.099 61 M CB -0.290 32.329 32.600 0.032 0.000 1.394 61 M HN 0.292 nan 8.290 nan 0.000 0.426 62 Q N 0.543 120.305 119.800 -0.062 0.000 2.135 62 Q HA -0.197 4.124 4.340 -0.031 0.000 0.204 62 Q C 1.577 177.403 176.000 -0.290 0.000 0.981 62 Q CA 1.814 57.478 55.803 -0.231 0.000 0.856 62 Q CB -0.775 27.722 28.738 -0.401 0.000 0.902 62 Q HN 0.461 nan 8.270 nan 0.000 0.425 63 F N 1.282 121.131 119.950 -0.168 0.000 2.259 63 F HA 0.089 4.596 4.527 -0.033 0.000 0.298 63 F C 2.397 177.996 175.800 -0.335 0.000 1.088 63 F CA 0.951 58.808 58.000 -0.239 0.000 1.358 63 F CB -0.195 38.585 39.000 -0.366 0.000 1.040 63 F HN 0.212 nan 8.300 nan 0.000 0.505 64 A N -0.793 121.872 122.820 -0.258 0.000 2.308 64 A HA 0.037 4.338 4.320 -0.031 0.000 0.217 64 A C 1.942 179.561 177.584 0.059 0.000 1.216 64 A CA 0.303 52.156 52.037 -0.306 0.000 0.864 64 A CB -0.620 18.133 19.000 -0.412 0.000 0.902 64 A HN 0.366 nan 8.150 nan 0.000 0.499 65 E N 0.709 120.932 120.200 0.039 0.000 2.038 65 E HA -0.275 4.056 4.350 -0.031 0.000 0.195 65 E C 1.971 178.646 176.600 0.124 0.000 1.000 65 E CA 1.552 58.001 56.400 0.081 0.000 0.803 65 E CB -0.151 29.564 29.700 0.024 0.000 0.750 65 E HN 0.558 nan 8.360 nan 0.000 0.448 66 N N -0.287 118.481 118.700 0.113 0.000 2.061 66 N HA -0.146 4.575 4.740 -0.031 0.000 0.193 66 N C 1.713 177.319 175.510 0.160 0.000 1.030 66 N CA 2.092 55.213 53.050 0.118 0.000 0.856 66 N CB -0.593 37.958 38.487 0.107 0.000 1.023 66 N HN 0.151 nan 8.380 nan 0.000 0.424 67 T N 1.457 116.147 114.554 0.226 0.000 2.708 67 T HA -0.053 4.278 4.350 -0.031 0.000 0.266 67 T C 2.103 176.998 174.700 0.326 0.000 1.037 67 T CA 0.976 63.228 62.100 0.254 0.000 1.146 67 T CB -0.333 68.716 68.868 0.300 0.000 0.865 67 T HN 0.164 nan 8.240 nan 0.000 0.435 68 L N 0.732 122.201 121.223 0.409 0.000 2.042 68 L HA -0.169 4.152 4.340 -0.031 0.000 0.210 68 L C 2.887 179.939 176.870 0.303 0.000 1.076 68 L CA 1.276 56.368 54.840 0.421 0.000 0.749 68 L CB -0.437 41.840 42.059 0.363 0.000 0.893 68 L HN 0.217 nan 8.230 nan 0.000 0.432 69 Q N 0.230 120.160 119.800 0.217 0.000 2.124 69 Q HA -0.207 4.114 4.340 -0.031 0.000 0.202 69 Q C 1.943 177.999 176.000 0.094 0.000 0.977 69 Q CA 1.585 57.468 55.803 0.133 0.000 0.850 69 Q CB 0.011 28.807 28.738 0.097 0.000 0.901 69 Q HN 0.449 nan 8.270 nan 0.000 0.429 70 E N -0.302 119.963 120.200 0.108 0.000 2.017 70 E HA -0.185 4.146 4.350 -0.031 0.000 0.193 70 E C 2.014 178.658 176.600 0.072 0.000 0.997 70 E CA 1.462 57.909 56.400 0.077 0.000 0.804 70 E CB -0.246 29.502 29.700 0.080 0.000 0.757 70 E HN 0.407 nan 8.360 nan 0.000 0.448 71 I N 0.890 121.529 120.570 0.116 0.000 2.194 71 I HA -0.287 3.864 4.170 -0.031 0.000 0.246 71 I C 2.691 178.838 176.117 0.049 0.000 1.093 71 I CA 0.923 62.284 61.300 0.102 0.000 1.355 71 I CB -0.283 37.816 38.000 0.165 0.000 1.046 71 I HN 0.048 nan 8.210 nan 0.000 0.413 72 R N 0.979 121.502 120.500 0.039 0.000 2.193 72 R HA -0.155 4.166 4.340 -0.031 0.000 0.229 72 R C 1.508 177.759 176.300 -0.081 0.000 1.110 72 R CA 1.385 57.428 56.100 -0.095 0.000 0.988 72 R CB -0.032 30.179 30.300 -0.149 0.000 0.871 72 R HN 0.523 nan 8.270 nan 0.000 0.458 73 Q N -0.900 118.883 119.800 -0.029 0.000 2.219 73 Q HA 0.220 4.541 4.340 -0.031 0.000 0.209 73 Q C 0.168 176.158 176.000 -0.017 0.000 0.854 73 Q CA -0.228 55.558 55.803 -0.028 0.000 0.960 73 Q CB 0.748 29.478 28.738 -0.014 0.000 1.116 73 Q HN 0.203 nan 8.270 nan 0.000 0.500 74 M N 0.305 119.899 119.600 -0.010 0.000 2.114 74 M HA 0.171 4.632 4.480 -0.031 0.000 0.280 74 M C 0.794 177.084 176.300 -0.016 0.000 1.209 74 M CA -0.212 55.084 55.300 -0.006 0.000 1.044 74 M CB 0.598 33.201 32.600 0.006 0.000 1.404 74 M HN 0.016 nan 8.290 nan 0.000 0.499 75 T N -2.542 112.004 114.554 -0.012 0.000 2.849 75 T HA 0.268 4.599 4.350 -0.031 0.000 0.284 75 T C -2.206 172.484 174.700 -0.017 0.000 1.004 75 T CA -1.632 60.458 62.100 -0.016 0.000 1.021 75 T CB 0.638 69.498 68.868 -0.013 0.000 1.013 75 T HN 0.325 nan 8.240 nan 0.000 0.527 76 P HA -0.085 nan 4.420 nan 0.000 0.216 76 P C 1.676 178.965 177.300 -0.019 0.000 1.153 76 P CA 0.414 63.500 63.100 -0.024 0.000 0.858 76 P CB -0.085 31.599 31.700 -0.027 0.000 0.789 77 L N -0.429 120.785 121.223 -0.015 0.000 2.131 77 L HA -0.157 4.164 4.340 -0.031 0.000 0.210 77 L C 2.158 179.024 176.870 -0.008 0.000 1.092 77 L CA 1.872 56.705 54.840 -0.012 0.000 0.759 77 L CB -1.371 40.682 42.059 -0.010 0.000 0.903 77 L HN -0.037 nan 8.230 nan 0.000 0.435 78 Q N -1.320 118.476 119.800 -0.006 0.000 2.096 78 Q HA -0.171 4.150 4.340 -0.031 0.000 0.197 78 Q C 2.195 178.199 176.000 0.006 0.000 0.964 78 Q CA 1.462 57.265 55.803 -0.000 0.000 0.838 78 Q CB -0.116 28.622 28.738 -0.000 0.000 0.906 78 Q HN 0.628 nan 8.270 nan 0.000 0.444 79 Q N -0.220 119.583 119.800 0.005 0.000 2.050 79 Q HA -0.148 4.173 4.340 -0.031 0.000 0.202 79 Q C 2.098 178.107 176.000 0.016 0.000 0.980 79 Q CA 1.724 57.535 55.803 0.014 0.000 0.840 79 Q CB -0.101 28.640 28.738 0.005 0.000 0.898 79 Q HN 0.323 nan 8.270 nan 0.000 0.424 80 T N 0.813 115.367 114.554 -0.000 0.000 2.674 80 T HA -0.178 4.153 4.350 -0.031 0.000 0.265 80 T C 1.823 176.527 174.700 0.007 0.000 1.039 80 T CA 1.046 63.142 62.100 -0.006 0.000 1.150 80 T CB -0.180 68.673 68.868 -0.025 0.000 0.864 80 T HN 0.183 nan 8.240 nan 0.000 0.427 81 Q N 0.578 120.380 119.800 0.005 0.000 2.112 81 Q HA -0.083 4.239 4.340 -0.031 0.000 0.206 81 Q C 2.620 178.632 176.000 0.019 0.000 0.987 81 Q CA 1.788 57.596 55.803 0.008 0.000 0.858 81 Q CB -0.699 28.041 28.738 0.002 0.000 0.905 81 Q HN 0.576 nan 8.270 nan 0.000 0.420 82 A N 0.224 123.060 122.820 0.026 0.000 1.902 82 A HA -0.164 4.137 4.320 -0.031 0.000 0.217 82 A C 2.185 179.807 177.584 0.063 0.000 1.181 82 A CA 1.573 53.631 52.037 0.035 0.000 0.623 82 A CB -0.496 18.531 19.000 0.044 0.000 0.818 82 A HN 0.357 nan 8.150 nan 0.000 0.443 83 M N -1.137 118.519 119.600 0.092 0.000 2.117 83 M HA -0.193 4.268 4.480 -0.031 0.000 0.262 83 M C 2.353 178.739 176.300 0.144 0.000 1.065 83 M CA 1.336 56.752 55.300 0.194 0.000 1.114 83 M CB -0.625 32.112 32.600 0.228 0.000 1.361 83 M HN 0.552 nan 8.290 nan 0.000 0.408 84 C N 0.579 119.919 119.300 0.066 0.000 2.425 84 C HA -0.139 4.302 4.460 -0.031 0.000 0.277 84 C C 2.247 177.257 174.990 0.033 0.000 1.280 84 C CA 0.821 59.859 59.018 0.033 0.000 1.744 84 C CB -0.987 26.757 27.740 0.006 0.000 1.989 84 C HN 0.538 nan 8.230 nan 0.000 0.491 85 D N 0.699 121.118 120.400 0.031 0.000 2.144 85 D HA -0.065 4.556 4.640 -0.031 0.000 0.200 85 D C 2.122 178.435 176.300 0.023 0.000 0.978 85 D CA 0.892 54.905 54.000 0.023 0.000 0.833 85 D CB -0.391 40.416 40.800 0.010 0.000 0.961 85 D HN 0.453 nan 8.370 nan 0.000 0.470 86 L N 0.870 122.106 121.223 0.022 0.000 1.970 86 L HA -0.209 4.112 4.340 -0.031 0.000 0.212 86 L C 2.601 179.483 176.870 0.021 0.000 1.071 86 L CA 1.457 56.282 54.840 -0.025 0.000 0.751 86 L CB -0.478 41.599 42.059 0.030 0.000 0.889 86 L HN -0.009 nan 8.230 nan 0.000 0.432 87 A N -0.394 122.472 122.820 0.076 0.000 1.933 87 A HA -0.199 4.102 4.320 -0.031 0.000 0.218 87 A C 1.950 179.554 177.584 0.032 0.000 1.175 87 A CA 1.753 53.825 52.037 0.058 0.000 0.628 87 A CB -0.550 18.471 19.000 0.035 0.000 0.814 87 A HN 0.456 nan 8.150 nan 0.000 0.444 88 N N -0.403 118.311 118.700 0.024 0.000 2.515 88 N HA -0.049 4.672 4.740 -0.031 0.000 0.185 88 N C -0.196 175.334 175.510 0.033 0.000 1.109 88 N CA 0.477 53.538 53.050 0.018 0.000 0.903 88 N CB -0.215 38.280 38.487 0.014 0.000 0.969 88 N HN 0.433 nan 8.380 nan 0.000 0.450 89 R N 0.003 120.529 120.500 0.044 0.000 3.525 89 R HA -0.135 4.186 4.340 -0.031 0.000 0.276 89 R C 0.026 176.399 176.300 0.122 0.000 1.116 89 R CA 0.871 57.009 56.100 0.064 0.000 0.745 89 R CB -2.861 27.456 30.300 0.028 0.000 1.185 89 R HN 0.321 nan 8.270 nan 0.000 0.454 90 T N -2.872 111.756 114.554 0.123 0.000 2.874 90 T HA 0.217 4.549 4.350 -0.031 0.000 0.281 90 T C 0.206 175.030 174.700 0.208 0.000 0.994 90 T CA -0.925 61.265 62.100 0.150 0.000 1.015 90 T CB 2.005 70.913 68.868 0.066 0.000 1.028 90 T HN 0.106 nan 8.240 nan 0.000 0.523 91 D N 1.719 122.187 120.400 0.113 0.000 2.352 91 D HA 0.315 4.936 4.640 -0.031 0.000 0.245 91 D C -0.082 176.085 176.300 -0.223 0.000 1.224 91 D CA 0.093 53.931 54.000 -0.269 0.000 0.879 91 D CB 0.219 40.794 40.800 -0.375 0.000 1.057 91 D HN 0.858 nan 8.370 nan 0.000 0.491 92 T N 0.917 115.332 114.554 -0.232 0.000 2.868 92 T HA 0.435 4.766 4.350 -0.031 0.000 0.306 92 T C -2.274 172.321 174.700 -0.175 0.000 1.224 92 T CA -1.446 60.558 62.100 -0.159 0.000 1.012 92 T CB 1.872 70.689 68.868 -0.085 0.000 1.221 92 T HN -0.098 nan 8.240 nan 0.000 0.499 93 P HA 0.013 nan 4.420 nan 0.000 0.215 93 P C 1.630 178.859 177.300 -0.117 0.000 1.157 93 P CA 0.984 64.014 63.100 -0.118 0.000 0.874 93 P CB -0.051 31.602 31.700 -0.078 0.000 0.790 94 I N -1.443 119.066 120.570 -0.102 0.000 2.286 94 I HA -0.259 3.892 4.170 -0.031 0.000 0.248 94 I C 2.314 178.329 176.117 -0.170 0.000 1.115 94 I CA 1.237 62.459 61.300 -0.130 0.000 1.392 94 I CB -0.677 37.278 38.000 -0.075 0.000 1.065 94 I HN 0.039 nan 8.210 nan 0.000 0.418 95 C N 0.543 119.776 119.300 -0.112 0.000 2.435 95 C HA -0.105 4.336 4.460 -0.031 0.000 0.279 95 C C 2.914 177.906 174.990 0.004 0.000 1.321 95 C CA 0.808 59.793 59.018 -0.055 0.000 1.752 95 C CB -1.142 26.610 27.740 0.020 0.000 1.959 95 C HN 0.411 nan 8.230 nan 0.000 0.500 96 R N -0.234 120.232 120.500 -0.056 0.000 2.073 96 R HA -0.086 4.235 4.340 -0.031 0.000 0.229 96 R C 2.182 178.418 176.300 -0.106 0.000 1.120 96 R CA 1.704 57.798 56.100 -0.009 0.000 0.967 96 R CB -0.647 29.597 30.300 -0.094 0.000 0.862 96 R HN 0.471 nan 8.270 nan 0.000 0.436 97 T N 0.341 114.758 114.554 -0.228 0.000 2.788 97 T HA -0.207 4.124 4.350 -0.031 0.000 0.268 97 T C 1.410 175.507 174.700 -1.005 0.000 1.044 97 T CA 1.336 63.186 62.100 -0.417 0.000 1.139 97 T CB -0.354 68.309 68.868 -0.342 0.000 0.867 97 T HN 0.302 nan 8.240 nan 0.000 0.454 98 Y N 1.969 121.593 120.300 -1.127 0.000 2.224 98 Y HA 0.008 4.540 4.550 -0.031 0.000 0.289 98 Y C 2.477 178.035 175.900 -0.570 0.000 1.146 98 Y CA 0.760 58.097 58.100 -1.272 0.000 1.182 98 Y CB -0.631 37.413 38.460 -0.692 0.000 0.983 98 Y HN 0.183 nan 8.280 nan 0.000 0.524 99 A N -0.451 122.325 122.820 -0.074 0.000 1.978 99 A HA -0.221 4.080 4.320 -0.031 0.000 0.220 99 A C 2.318 179.941 177.584 0.065 0.000 1.170 99 A CA 2.110 54.197 52.037 0.084 0.000 0.636 99 A CB -1.196 17.902 19.000 0.164 0.000 0.810 99 A HN 0.571 nan 8.150 nan 0.000 0.448 100 S N -2.428 113.241 115.700 -0.051 0.000 2.593 100 S HA 0.075 4.526 4.470 -0.031 0.000 0.217 100 S C 0.110 174.720 174.600 0.017 0.000 0.966 100 S CA -0.597 57.617 58.200 0.023 0.000 0.914 100 S CB -0.247 62.955 63.200 0.003 0.000 0.776 100 S HN 0.444 nan 8.310 nan 0.000 0.523 101 W N 3.718 124.929 121.300 -0.149 0.000 2.237 101 W HA 0.572 5.211 4.660 -0.035 0.000 0.335 101 W C 0.841 177.233 176.519 -0.212 0.000 1.230 101 W CA -1.879 55.330 57.345 -0.227 0.000 1.253 101 W CB 0.607 29.873 29.460 -0.322 0.000 1.129 101 W HN 0.266 nan 8.180 nan 0.000 0.590 102 S N 2.185 117.886 115.700 0.001 0.000 2.600 102 S HA 0.211 4.662 4.470 -0.031 0.000 0.265 102 S C -1.561 173.024 174.600 -0.024 0.000 1.325 102 S CA -0.916 57.253 58.200 -0.052 0.000 1.002 102 S CB 1.131 64.252 63.200 -0.130 0.000 0.921 102 S HN 0.207 nan 8.310 nan 0.000 0.554 103 P HA -0.166 nan 4.420 nan 0.000 0.216 103 P C 1.025 178.342 177.300 0.029 0.000 1.157 103 P CA 1.433 64.543 63.100 0.017 0.000 0.880 103 P CB -0.197 31.516 31.700 0.022 0.000 0.791 104 N N -0.740 118.003 118.700 0.072 0.000 2.223 104 N HA -0.096 4.625 4.740 -0.031 0.000 0.185 104 N C 1.748 177.347 175.510 0.149 0.000 1.016 104 N CA 0.973 54.161 53.050 0.229 0.000 0.863 104 N CB -0.622 38.019 38.487 0.258 0.000 0.983 104 N HN 0.181 nan 8.380 nan 0.000 0.429 105 I N 1.265 121.808 120.570 -0.045 0.000 2.233 105 I HA -0.177 3.974 4.170 -0.031 0.000 0.243 105 I C 1.915 177.967 176.117 -0.109 0.000 1.093 105 I CA 0.988 62.163 61.300 -0.208 0.000 1.380 105 I CB -0.595 37.113 38.000 -0.486 0.000 1.067 105 I HN 0.119 nan 8.210 nan 0.000 0.413 106 K N 0.829 121.232 120.400 0.006 0.000 2.103 106 K HA -0.128 4.173 4.320 -0.031 0.000 0.207 106 K C 2.193 178.978 176.600 0.307 0.000 1.048 106 K CA 1.145 57.510 56.287 0.129 0.000 0.930 106 K CB -0.111 32.385 32.500 -0.007 0.000 0.716 106 K HN 0.277 nan 8.250 nan 0.000 0.444 107 L N -0.275 121.014 121.223 0.110 0.000 2.072 107 L HA -0.072 4.249 4.340 -0.031 0.000 0.205 107 L C 2.550 179.425 176.870 0.009 0.000 1.079 107 L CA 1.214 56.014 54.840 -0.067 0.000 0.752 107 L CB -0.671 41.003 42.059 -0.641 0.000 0.906 107 L HN 0.316 nan 8.230 nan 0.000 0.436 108 G N -0.293 108.593 108.800 0.143 0.000 2.418 108 G HA2 -0.340 3.601 3.960 -0.031 0.000 0.217 108 G HA3 -0.340 3.601 3.960 -0.031 0.000 0.217 108 G C 1.476 176.508 174.900 0.220 0.000 1.158 108 G CA 0.642 45.909 45.100 0.278 0.000 0.771 108 G HN 0.280 nan 8.290 nan 0.000 0.545 109 F N 0.359 120.312 119.950 0.005 0.000 2.069 109 F HA -0.062 4.450 4.527 -0.024 0.000 0.298 109 F C 2.399 178.174 175.800 -0.040 0.000 1.113 109 F CA 1.459 59.423 58.000 -0.059 0.000 1.214 109 F CB -0.494 38.497 39.000 -0.014 0.000 0.978 109 F HN 0.230 nan 8.300 nan 0.000 0.474 110 W N -1.159 120.169 121.300 0.046 0.000 2.363 110 W HA -0.223 4.412 4.660 -0.041 0.000 0.296 110 W C 2.504 178.908 176.519 -0.191 0.000 1.212 110 W CA 1.481 58.739 57.345 -0.146 0.000 1.260 110 W CB -0.932 28.521 29.460 -0.012 0.000 1.131 110 W HN 0.232 nan 8.180 nan 0.000 0.530 111 Y N 1.647 121.952 120.300 0.010 0.000 2.165 111 Y HA -0.289 4.247 4.550 -0.024 0.000 0.286 111 Y C 2.314 178.143 175.900 -0.119 0.000 1.155 111 Y CA 2.051 60.132 58.100 -0.032 0.000 1.164 111 Y CB -0.421 38.081 38.460 0.070 0.000 0.978 111 Y HN -0.135 nan 8.280 nan 0.000 0.513 112 E N 0.330 120.424 120.200 -0.176 0.000 2.106 112 E HA -0.170 4.161 4.350 -0.031 0.000 0.192 112 E C 2.329 178.423 176.600 -0.843 0.000 0.984 112 E CA 1.227 57.310 56.400 -0.528 0.000 0.806 112 E CB -0.399 29.024 29.700 -0.461 0.000 0.750 112 E HN 0.559 nan 8.360 nan 0.000 0.458 113 L N 0.247 121.083 121.223 -0.644 0.000 2.141 113 L HA -0.099 4.222 4.340 -0.031 0.000 0.209 113 L C 2.458 179.230 176.870 -0.164 0.000 1.094 113 L CA 1.077 55.648 54.840 -0.448 0.000 0.763 113 L CB -0.671 41.120 42.059 -0.448 0.000 0.908 113 L HN 0.182 nan 8.230 nan 0.000 0.437 114 G N -0.067 108.639 108.800 -0.157 0.000 2.433 114 G HA2 -0.253 3.689 3.960 -0.031 0.000 0.216 114 G HA3 -0.253 3.689 3.960 -0.031 0.000 0.216 114 G C 1.709 176.598 174.900 -0.018 0.000 1.186 114 G CA 0.473 45.556 45.100 -0.028 0.000 0.779 114 G HN 0.271 nan 8.290 nan 0.000 0.543 115 R N -0.732 119.637 120.500 -0.219 0.000 2.091 115 R HA -0.053 4.268 4.340 -0.031 0.000 0.238 115 R C 2.409 178.784 176.300 0.125 0.000 1.136 115 R CA 1.277 57.318 56.100 -0.098 0.000 0.959 115 R CB -0.508 29.667 30.300 -0.209 0.000 0.856 115 R HN 0.310 nan 8.270 nan 0.000 0.437 116 F N 0.903 120.826 119.950 -0.045 0.000 2.126 116 F HA -0.179 4.325 4.527 -0.040 0.000 0.299 116 F C 2.344 178.134 175.800 -0.016 0.000 1.096 116 F CA 1.106 59.087 58.000 -0.032 0.000 1.255 116 F CB -0.799 38.168 39.000 -0.055 0.000 0.997 116 F HN -0.001 nan 8.300 nan 0.000 0.479 117 M N -0.467 119.253 119.600 0.200 0.000 2.080 117 M HA -0.242 4.220 4.480 -0.031 0.000 0.260 117 M C 1.959 178.321 176.300 0.103 0.000 1.068 117 M CA 1.740 57.088 55.300 0.080 0.000 1.109 117 M CB -0.566 32.043 32.600 0.016 0.000 1.342 117 M HN -0.006 nan 8.290 nan 0.000 0.405 118 D N -0.134 120.384 120.400 0.197 0.000 2.178 118 D HA -0.158 4.463 4.640 -0.031 0.000 0.201 118 D C 1.776 178.151 176.300 0.124 0.000 0.980 118 D CA 1.256 55.371 54.000 0.193 0.000 0.842 118 D CB -0.120 40.790 40.800 0.183 0.000 0.948 118 D HN 0.540 nan 8.370 nan 0.000 0.472 119 Q N -0.795 119.075 119.800 0.118 0.000 2.425 119 Q HA 0.158 4.479 4.340 -0.031 0.000 0.204 119 Q C 1.148 177.174 176.000 0.044 0.000 0.933 119 Q CA 0.451 56.305 55.803 0.085 0.000 0.939 119 Q CB 0.834 29.636 28.738 0.107 0.000 1.044 119 Q HN 0.274 nan 8.270 nan 0.000 0.513 120 G N 0.771 109.593 108.800 0.035 0.000 2.148 120 G HA2 -0.277 3.664 3.960 -0.031 0.000 0.254 120 G HA3 -0.277 3.664 3.960 -0.031 0.000 0.254 120 G C 0.620 175.501 174.900 -0.032 0.000 0.981 120 G CA 0.309 45.408 45.100 -0.001 0.000 0.670 120 G HN 0.347 nan 8.290 nan 0.000 0.528 121 L N -0.988 120.207 121.223 -0.047 0.000 2.341 121 L HA 0.270 4.591 4.340 -0.031 0.000 0.214 121 L C 0.952 177.744 176.870 -0.130 0.000 1.115 121 L CA 0.632 55.377 54.840 -0.157 0.000 0.820 121 L CB 0.048 41.871 42.059 -0.393 0.000 0.944 121 L HN 0.180 nan 8.230 nan 0.000 0.452 122 V N -0.267 119.629 119.914 -0.030 0.000 2.735 122 V HA 0.512 4.613 4.120 -0.031 0.000 0.310 122 V C 0.098 176.175 176.094 -0.029 0.000 1.061 122 V CA -1.244 61.053 62.300 -0.004 0.000 0.913 122 V CB 1.814 33.694 31.823 0.095 0.000 1.005 122 V HN 0.097 nan 8.190 nan 0.000 0.428 123 A N 6.037 128.832 122.820 -0.043 0.000 2.553 123 A HA 0.426 4.727 4.320 -0.031 0.000 0.258 123 A C -2.222 175.286 177.584 -0.127 0.000 1.069 123 A CA -0.274 51.720 52.037 -0.071 0.000 0.767 123 A CB -0.694 18.270 19.000 -0.060 0.000 0.997 123 A HN 0.629 nan 8.150 nan 0.000 0.512 124 P HA 0.176 nan 4.420 nan 0.000 0.273 124 P C -0.115 176.973 177.300 -0.353 0.000 1.250 124 P CA -0.571 62.345 63.100 -0.306 0.000 0.793 124 P CB 0.409 31.960 31.700 -0.249 0.000 1.011 125 I N 2.103 122.320 120.570 -0.588 0.000 2.517 125 I HA 0.102 4.253 4.170 -0.031 0.000 0.285 125 I C -1.845 174.101 176.117 -0.285 0.000 1.106 125 I CA -2.276 58.709 61.300 -0.525 0.000 1.402 125 I CB -0.587 36.899 38.000 -0.858 0.000 1.399 125 I HN 0.207 nan 8.210 nan 0.000 0.535 126 P HA -0.062 nan 4.420 nan 0.000 0.261 126 P C 1.050 178.394 177.300 0.073 0.000 1.173 126 P CA 0.136 63.234 63.100 -0.004 0.000 0.760 126 P CB 0.517 32.266 31.700 0.081 0.000 0.783 127 E N 3.483 123.715 120.200 0.053 0.000 2.070 127 E HA -0.169 4.162 4.350 -0.031 0.000 0.197 127 E C 0.992 177.672 176.600 0.133 0.000 1.004 127 E CA 1.917 58.374 56.400 0.095 0.000 0.805 127 E CB -0.660 29.079 29.700 0.064 0.000 0.744 127 E HN 0.560 nan 8.360 nan 0.000 0.451 128 G N 0.714 109.577 108.800 0.106 0.000 3.717 128 G HA2 0.115 4.057 3.960 -0.031 0.000 0.258 128 G HA3 0.115 4.057 3.960 -0.031 0.000 0.258 128 G C -1.036 173.928 174.900 0.107 0.000 1.088 128 G CA -0.413 44.738 45.100 0.085 0.000 1.737 128 G HN 0.207 nan 8.290 nan 0.000 0.648 129 Y N 1.230 121.577 120.300 0.078 0.000 2.331 129 Y HA 0.504 5.026 4.550 -0.047 0.000 0.338 129 Y C 0.089 176.056 175.900 0.112 0.000 0.976 129 Y CA -1.032 57.124 58.100 0.093 0.000 1.137 129 Y CB 1.193 39.721 38.460 0.113 0.000 1.172 129 Y HN 0.061 nan 8.280 nan 0.000 0.478 130 K N 7.183 127.108 120.400 -0.792 0.000 2.274 130 K HA 0.403 4.705 4.320 -0.031 0.000 0.262 130 K C -0.999 175.282 176.600 -0.531 0.000 0.961 130 K CA -0.743 55.274 56.287 -0.450 0.000 0.833 130 K CB 1.813 34.144 32.500 -0.281 0.000 1.102 130 K HN 0.653 nan 8.250 nan 0.000 0.436 131 L N 2.415 123.578 121.223 -0.100 0.000 2.461 131 L HA 0.016 4.337 4.340 -0.031 0.000 0.272 131 L C 1.049 177.912 176.870 -0.012 0.000 1.197 131 L CA -0.017 54.870 54.840 0.078 0.000 0.836 131 L CB 0.652 42.808 42.059 0.163 0.000 1.105 131 L HN 0.797 nan 8.230 nan 0.000 0.477 132 S N 2.010 117.728 115.700 0.029 0.000 2.569 132 S HA 0.068 4.519 4.470 -0.031 0.000 0.274 132 S C 1.162 175.765 174.600 0.005 0.000 1.353 132 S CA -0.105 58.098 58.200 0.004 0.000 1.023 132 S CB 1.186 64.397 63.200 0.019 0.000 0.876 132 S HN 0.713 nan 8.310 nan 0.000 0.540 133 A N 2.327 125.144 122.820 -0.006 0.000 1.933 133 A HA -0.125 4.176 4.320 -0.031 0.000 0.218 133 A C 2.058 179.646 177.584 0.007 0.000 1.175 133 A CA 1.917 53.952 52.037 -0.004 0.000 0.628 133 A CB -1.408 17.587 19.000 -0.009 0.000 0.814 133 A HN 0.932 nan 8.150 nan 0.000 0.444 134 N N 0.012 118.717 118.700 0.009 0.000 2.142 134 N HA -0.007 4.715 4.740 -0.031 0.000 0.186 134 N C 1.853 177.380 175.510 0.029 0.000 1.023 134 N CA 1.348 54.406 53.050 0.013 0.000 0.852 134 N CB -0.293 38.197 38.487 0.006 0.000 0.998 134 N HN 0.461 nan 8.380 nan 0.000 0.424 135 A N 0.772 123.616 122.820 0.039 0.000 1.933 135 A HA -0.128 4.174 4.320 -0.031 0.000 0.218 135 A C 1.959 179.590 177.584 0.078 0.000 1.175 135 A CA 1.251 53.330 52.037 0.070 0.000 0.628 135 A CB -0.417 18.641 19.000 0.098 0.000 0.814 135 A HN 0.241 nan 8.150 nan 0.000 0.444 136 N N 0.343 119.074 118.700 0.052 0.000 2.106 136 N HA -0.099 4.622 4.740 -0.031 0.000 0.188 136 N C 1.940 177.468 175.510 0.030 0.000 1.029 136 N CA 1.523 54.594 53.050 0.035 0.000 0.848 136 N CB -0.448 38.043 38.487 0.007 0.000 1.007 136 N HN 0.439 nan 8.380 nan 0.000 0.423 137 A N 0.938 123.773 122.820 0.025 0.000 1.972 137 A HA -0.038 4.263 4.320 -0.031 0.000 0.219 137 A C 2.307 179.910 177.584 0.031 0.000 1.169 137 A CA 0.781 52.830 52.037 0.021 0.000 0.635 137 A CB -0.492 18.517 19.000 0.014 0.000 0.810 137 A HN 0.226 nan 8.150 nan 0.000 0.446 138 I N -1.024 119.575 120.570 0.048 0.000 2.353 138 I HA -0.181 3.970 4.170 -0.031 0.000 0.248 138 I C 2.359 178.515 176.117 0.065 0.000 1.119 138 I CA 0.883 62.220 61.300 0.063 0.000 1.417 138 I CB -0.147 37.911 38.000 0.097 0.000 1.078 138 I HN 0.390 nan 8.210 nan 0.000 0.421 139 L N 0.391 121.660 121.223 0.077 0.000 2.046 139 L HA -0.145 4.176 4.340 -0.031 0.000 0.208 139 L C 2.371 179.266 176.870 0.042 0.000 1.077 139 L CA 1.726 56.613 54.840 0.078 0.000 0.747 139 L CB -0.411 41.708 42.059 0.101 0.000 0.896 139 L HN -0.034 nan 8.230 nan 0.000 0.432 140 V N -0.624 119.307 119.914 0.029 0.000 2.287 140 V HA -0.329 3.772 4.120 -0.031 0.000 0.248 140 V C 2.488 178.588 176.094 0.009 0.000 1.053 140 V CA 2.308 64.616 62.300 0.013 0.000 1.027 140 V CB -1.161 30.667 31.823 0.007 0.000 0.646 140 V HN 0.549 nan 8.190 nan 0.000 0.447 141 T N 0.222 114.783 114.554 0.012 0.000 2.720 141 T HA -0.167 4.165 4.350 -0.031 0.000 0.268 141 T C 1.794 176.493 174.700 -0.002 0.000 1.037 141 T CA 1.858 63.960 62.100 0.004 0.000 1.144 141 T CB -0.304 68.567 68.868 0.005 0.000 0.864 141 T HN 0.358 nan 8.240 nan 0.000 0.444 142 I N 0.830 121.403 120.570 0.004 0.000 2.252 142 I HA -0.180 3.971 4.170 -0.031 0.000 0.245 142 I C 2.713 178.823 176.117 -0.013 0.000 1.102 142 I CA 1.310 62.605 61.300 -0.008 0.000 1.385 142 I CB -0.397 37.605 38.000 0.002 0.000 1.064 142 I HN 0.277 nan 8.210 nan 0.000 0.414 143 Q N 0.259 120.057 119.800 -0.004 0.000 2.364 143 Q HA -0.114 4.207 4.340 -0.031 0.000 0.209 143 Q C 1.964 177.956 176.000 -0.014 0.000 0.977 143 Q CA 1.206 57.003 55.803 -0.010 0.000 0.885 143 Q CB -0.147 28.589 28.738 -0.003 0.000 0.941 143 Q HN 0.619 nan 8.270 nan 0.000 0.464 144 G N 0.526 109.319 108.800 -0.012 0.000 3.088 144 G HA2 0.183 4.124 3.960 -0.031 0.000 0.217 144 G HA3 0.183 4.124 3.960 -0.031 0.000 0.217 144 G C 0.702 175.592 174.900 -0.015 0.000 1.159 144 G CA -0.250 44.843 45.100 -0.012 0.000 0.760 144 G HN 0.285 nan 8.290 nan 0.000 0.550 145 I N -1.075 119.483 120.570 -0.020 0.000 2.918 145 I HA 0.614 4.765 4.170 -0.031 0.000 0.316 145 I C -0.298 175.801 176.117 -0.029 0.000 1.001 145 I CA -1.224 60.063 61.300 -0.022 0.000 1.142 145 I CB 1.352 39.337 38.000 -0.025 0.000 1.356 145 I HN -0.001 nan 8.210 nan 0.000 0.524 146 D N 1.969 122.353 120.400 -0.027 0.000 2.358 146 D HA 0.254 4.875 4.640 -0.031 0.000 0.244 146 D C -2.001 174.267 176.300 -0.054 0.000 1.163 146 D CA -1.845 52.135 54.000 -0.034 0.000 0.945 146 D CB 0.227 41.012 40.800 -0.024 0.000 1.152 146 D HN 0.300 nan 8.370 nan 0.000 0.451 147 P HA -0.117 nan 4.420 nan 0.000 0.215 147 P C 1.600 178.825 177.300 -0.125 0.000 1.153 147 P CA 1.877 64.907 63.100 -0.117 0.000 0.853 147 P CB -0.256 31.367 31.700 -0.127 0.000 0.788 148 G N 0.249 109.000 108.800 -0.082 0.000 2.469 148 G HA2 -0.288 3.653 3.960 -0.031 0.000 0.219 148 G HA3 -0.288 3.653 3.960 -0.031 0.000 0.219 148 G C 1.617 176.496 174.900 -0.034 0.000 1.150 148 G CA 0.782 45.849 45.100 -0.055 0.000 0.763 148 G HN 0.336 nan 8.290 nan 0.000 0.561 149 Q N -0.377 119.408 119.800 -0.025 0.000 2.230 149 Q HA -0.026 4.295 4.340 -0.031 0.000 0.202 149 Q C 2.723 178.700 176.000 -0.037 0.000 0.963 149 Q CA 0.966 56.765 55.803 -0.008 0.000 0.866 149 Q CB -0.074 28.662 28.738 -0.003 0.000 0.931 149 Q HN 0.591 nan 8.270 nan 0.000 0.452 150 Q N 0.498 120.259 119.800 -0.064 0.000 2.046 150 Q HA -0.121 4.200 4.340 -0.031 0.000 0.200 150 Q C 2.268 178.216 176.000 -0.086 0.000 0.975 150 Q CA 1.360 57.115 55.803 -0.080 0.000 0.836 150 Q CB -0.213 28.466 28.738 -0.099 0.000 0.896 150 Q HN 0.560 nan 8.270 nan 0.000 0.428 151 I N -2.064 118.437 120.570 -0.115 0.000 2.614 151 I HA -0.114 4.038 4.170 -0.031 0.000 0.258 151 I C 1.709 177.817 176.117 -0.015 0.000 1.189 151 I CA 1.054 62.303 61.300 -0.085 0.000 1.462 151 I CB -0.385 37.505 38.000 -0.184 0.000 1.092 151 I HN -0.058 nan 8.210 nan 0.000 0.442 152 T N 1.205 115.754 114.554 -0.009 0.000 2.812 152 T HA -0.037 4.295 4.350 -0.031 0.000 0.264 152 T C 2.099 176.787 174.700 -0.021 0.000 1.042 152 T CA 1.467 63.583 62.100 0.027 0.000 1.140 152 T CB -0.269 68.650 68.868 0.085 0.000 0.870 152 T HN 0.220 nan 8.240 nan 0.000 0.445 153 V N 1.532 121.408 119.914 -0.064 0.000 2.255 153 V HA -0.139 3.962 4.120 -0.031 0.000 0.247 153 V C 2.475 178.468 176.094 -0.168 0.000 1.051 153 V CA 1.415 63.637 62.300 -0.129 0.000 1.018 153 V CB -0.634 31.106 31.823 -0.138 0.000 0.641 153 V HN 0.308 nan 8.190 nan 0.000 0.445 154 L N -0.205 120.942 121.223 -0.126 0.000 2.042 154 L HA -0.165 4.156 4.340 -0.031 0.000 0.210 154 L C 2.539 179.334 176.870 -0.125 0.000 1.076 154 L CA 2.011 56.769 54.840 -0.137 0.000 0.749 154 L CB -1.151 40.882 42.059 -0.044 0.000 0.893 154 L HN 0.309 nan 8.230 nan 0.000 0.432 155 R N -0.036 120.422 120.500 -0.070 0.000 2.070 155 R HA -0.167 4.154 4.340 -0.031 0.000 0.233 155 R C 2.041 178.321 176.300 -0.034 0.000 1.137 155 R CA 2.043 58.112 56.100 -0.051 0.000 0.945 155 R CB -0.371 29.917 30.300 -0.020 0.000 0.845 155 R HN 0.523 nan 8.270 nan 0.000 0.430 156 N N -0.383 118.295 118.700 -0.036 0.000 2.205 156 N HA -0.177 4.544 4.740 -0.031 0.000 0.186 156 N C 1.849 177.322 175.510 -0.061 0.000 1.015 156 N CA 1.261 54.297 53.050 -0.022 0.000 0.862 156 N CB -0.145 38.331 38.487 -0.019 0.000 0.986 156 N HN 0.316 nan 8.380 nan 0.000 0.429 157 C N -0.038 119.161 119.300 -0.169 0.000 2.450 157 C HA 0.017 4.458 4.460 -0.031 0.000 0.279 157 C C 2.758 177.706 174.990 -0.069 0.000 1.335 157 C CA 0.138 59.016 59.018 -0.233 0.000 1.749 157 C CB -0.700 26.677 27.740 -0.604 0.000 1.963 157 C HN 0.274 nan 8.230 nan 0.000 0.501 158 V N 0.386 120.272 119.914 -0.047 0.000 2.453 158 V HA -0.141 3.960 4.120 -0.031 0.000 0.247 158 V C 2.392 178.660 176.094 0.290 0.000 1.048 158 V CA 1.768 64.128 62.300 0.100 0.000 1.049 158 V CB -0.483 31.390 31.823 0.084 0.000 0.672 158 V HN 0.440 nan 8.190 nan 0.000 0.457 159 V N 0.151 120.169 119.914 0.174 0.000 2.515 159 V HA -0.246 3.856 4.120 -0.031 0.000 0.250 159 V C 2.039 178.265 176.094 0.220 0.000 1.058 159 V CA 2.264 64.674 62.300 0.184 0.000 1.064 159 V CB -0.544 31.345 31.823 0.110 0.000 0.675 159 V HN 0.615 nan 8.190 nan 0.000 0.461 160 D N -1.278 119.228 120.400 0.175 0.000 2.363 160 D HA 0.031 4.652 4.640 -0.031 0.000 0.226 160 D C 1.069 177.477 176.300 0.180 0.000 1.020 160 D CA 0.250 54.340 54.000 0.150 0.000 0.892 160 D CB 0.080 40.944 40.800 0.107 0.000 0.900 160 D HN 0.346 nan 8.370 nan 0.000 0.531 161 M N -0.511 119.249 119.600 0.266 0.000 2.114 161 M HA 0.401 4.862 4.480 -0.031 0.000 0.280 161 M C 0.905 177.325 176.300 0.200 0.000 1.209 161 M CA 0.175 55.587 55.300 0.188 0.000 1.044 161 M CB 1.037 33.721 32.600 0.139 0.000 1.404 161 M HN 0.100 nan 8.290 nan 0.000 0.499 162 G N 0.538 109.331 108.800 -0.011 0.000 2.756 162 G HA2 -0.207 3.734 3.960 -0.031 0.000 0.678 162 G HA3 -0.207 3.734 3.960 -0.031 0.000 0.678 162 G C -1.058 173.924 174.900 0.137 0.000 1.349 162 G CA -0.948 44.185 45.100 0.055 0.000 0.847 162 G HN 0.714 nan 8.290 nan 0.000 0.548 163 F N 1.920 121.873 119.950 0.007 0.000 2.607 163 F HA 0.317 4.824 4.527 -0.033 0.000 0.374 163 F C 1.173 176.982 175.800 0.016 0.000 1.104 163 F CA 0.027 58.025 58.000 -0.003 0.000 1.296 163 F CB 0.671 39.657 39.000 -0.024 0.000 1.085 163 F HN 0.609 nan 8.300 nan 0.000 0.584 164 D N 4.643 124.597 120.400 -0.743 0.000 2.382 164 D HA -0.071 4.550 4.640 -0.031 0.000 0.259 164 D C 0.285 176.241 176.300 -0.574 0.000 1.224 164 D CA 0.014 53.692 54.000 -0.536 0.000 0.894 164 D CB 0.875 41.388 40.800 -0.480 0.000 1.127 164 D HN 0.654 nan 8.370 nan 0.000 0.487 165 T N 2.585 116.979 114.554 -0.266 0.000 3.541 165 T HA -0.047 4.285 4.350 -0.031 0.000 0.255 165 T C 0.792 175.315 174.700 -0.296 0.000 1.158 165 T CA 0.069 62.021 62.100 -0.247 0.000 1.000 165 T CB -0.297 68.482 68.868 -0.147 0.000 1.008 165 T HN 0.267 nan 8.240 nan 0.000 0.568 166 S N 2.393 117.919 115.700 -0.290 0.000 2.537 166 S HA 0.274 4.725 4.470 -0.031 0.000 0.275 166 S C 0.225 174.715 174.600 -0.183 0.000 1.272 166 S CA -0.865 57.208 58.200 -0.211 0.000 1.050 166 S CB 0.145 63.244 63.200 -0.169 0.000 0.961 166 S HN 0.622 nan 8.310 nan 0.000 0.496 167 K N 3.813 124.129 120.400 -0.140 0.000 5.387 167 K HA -0.169 4.132 4.320 -0.031 0.000 0.360 167 K C 0.107 176.690 176.600 -0.028 0.000 0.847 167 K CA 1.204 57.445 56.287 -0.076 0.000 1.065 167 K CB -1.710 30.771 32.500 -0.032 0.000 1.922 167 K HN 0.655 nan 8.250 nan 0.000 0.376 168 L N 0.671 121.840 121.223 -0.090 0.000 2.209 168 L HA 0.308 4.629 4.340 -0.031 0.000 0.207 168 L C 1.781 178.683 176.870 0.054 0.000 1.094 168 L CA 0.490 55.315 54.840 -0.024 0.000 0.790 168 L CB -0.111 41.784 42.059 -0.273 0.000 0.932 168 L HN 0.924 nan 8.230 nan 0.000 0.447 169 G N 0.506 109.318 108.800 0.020 0.000 3.400 169 G HA2 -0.266 3.675 3.960 -0.031 0.000 0.209 169 G HA3 -0.266 3.675 3.960 -0.031 0.000 0.209 169 G C 0.387 175.316 174.900 0.048 0.000 1.411 169 G CA 0.202 45.323 45.100 0.035 0.000 0.917 169 G HN 0.962 nan 8.290 nan 0.000 0.570 170 S N -0.557 115.191 115.700 0.081 0.000 2.614 170 S HA 0.565 5.016 4.470 -0.031 0.000 0.259 170 S C -1.022 173.698 174.600 0.200 0.000 1.118 170 S CA 0.153 58.423 58.200 0.116 0.000 1.065 170 S CB 1.238 64.486 63.200 0.080 0.000 1.121 170 S HN 2.046 nan 8.310 nan 0.000 0.458 171 Y N 2.078 122.395 120.300 0.029 0.000 2.426 171 Y HA 0.544 5.075 4.550 -0.032 0.000 0.325 171 Y C -0.288 175.631 175.900 0.031 0.000 0.989 171 Y CA -1.480 56.637 58.100 0.028 0.000 1.284 171 Y CB 0.848 39.325 38.460 0.029 0.000 1.104 171 Y HN 0.833 nan 8.280 nan 0.000 0.481 172 Q N 4.829 124.654 119.800 0.041 0.000 2.283 172 Q HA 0.087 4.408 4.340 -0.031 0.000 0.269 172 Q C -0.194 175.685 176.000 -0.202 0.000 1.187 172 Q CA -0.271 55.505 55.803 -0.046 0.000 0.922 172 Q CB 0.332 29.081 28.738 0.017 0.000 1.323 172 Q HN 0.684 nan 8.270 nan 0.000 0.432 173 R N 3.649 123.902 120.500 -0.412 0.000 2.498 173 R HA 0.060 4.382 4.340 -0.031 0.000 0.334 173 R C -1.221 174.944 176.300 -0.225 0.000 1.106 173 R CA 0.167 55.951 56.100 -0.527 0.000 0.995 173 R CB -0.501 29.486 30.300 -0.521 0.000 0.989 173 R HN 0.409 nan 8.270 nan 0.000 0.455 174 V N 3.554 123.398 119.914 -0.118 0.000 2.686 174 V HA 0.603 4.704 4.120 -0.031 0.000 0.295 174 V C 0.534 176.511 176.094 -0.196 0.000 1.055 174 V CA 0.551 62.821 62.300 -0.051 0.000 1.050 174 V CB 1.041 32.955 31.823 0.152 0.000 0.984 174 V HN 0.925 nan 8.190 nan 0.000 0.482 175 A N 3.666 126.280 122.820 -0.343 0.000 2.601 175 A HA 0.643 4.944 4.320 -0.031 0.000 0.291 175 A C -0.837 176.388 177.584 -0.598 0.000 1.075 175 A CA -0.850 50.937 52.037 -0.418 0.000 0.671 175 A CB 0.998 19.856 19.000 -0.237 0.000 1.277 175 A HN 0.736 nan 8.150 nan 0.000 0.417 176 E N 1.109 121.017 120.200 -0.487 0.000 2.383 176 E HA 0.399 4.731 4.350 -0.031 0.000 0.264 176 E C -2.287 174.257 176.600 -0.093 0.000 1.050 176 E CA -1.391 54.820 56.400 -0.316 0.000 0.896 176 E CB 0.143 29.730 29.700 -0.188 0.000 0.982 176 E HN 0.373 nan 8.360 nan 0.000 0.424 177 P HA -0.045 nan 4.420 nan 0.000 0.266 177 P C -0.834 176.483 177.300 0.027 0.000 1.195 177 P CA -0.066 63.065 63.100 0.051 0.000 0.768 177 P CB 0.380 32.130 31.700 0.083 0.000 0.838 178 V N 4.591 124.527 119.914 0.037 0.000 2.446 178 V HA -0.015 4.086 4.120 -0.031 0.000 0.276 178 V C 0.683 176.822 176.094 0.076 0.000 1.030 178 V CA -0.199 62.145 62.300 0.074 0.000 1.033 178 V CB 0.403 32.284 31.823 0.096 0.000 0.993 178 V HN 0.270 nan 8.190 nan 0.000 0.477 179 V N 8.421 128.383 119.914 0.080 0.000 2.655 179 V HA 0.111 4.213 4.120 -0.031 0.000 0.300 179 V C -1.793 174.307 176.094 0.010 0.000 1.044 179 V CA -1.167 61.153 62.300 0.033 0.000 1.095 179 V CB 0.533 32.364 31.823 0.014 0.000 0.952 179 V HN 0.794 nan 8.190 nan 0.000 0.485 180 P HA 0.193 nan 4.420 nan 0.000 0.264 180 P C -2.457 174.798 177.300 -0.074 0.000 1.193 180 P CA -0.802 62.279 63.100 -0.032 0.000 0.763 180 P CB -0.214 31.470 31.700 -0.027 0.000 0.810 181 P HA -0.006 nan 4.420 nan 0.000 0.266 181 P C -0.132 177.092 177.300 -0.125 0.000 1.193 181 P CA -0.030 62.969 63.100 -0.168 0.000 0.770 181 P CB 0.350 31.950 31.700 -0.168 0.000 0.836 182 Q N 1.283 121.000 119.800 -0.140 0.000 2.349 182 Q HA -0.084 4.237 4.340 -0.031 0.000 0.287 182 Q C -0.064 175.886 176.000 -0.084 0.000 1.044 182 Q CA 0.074 55.815 55.803 -0.103 0.000 0.918 182 Q CB 0.232 28.905 28.738 -0.107 0.000 1.242 182 Q HN 0.298 nan 8.270 nan 0.000 0.405 183 E N 3.138 123.299 120.200 -0.065 0.000 2.491 183 E HA -0.150 4.181 4.350 -0.031 0.000 0.250 183 E C 0.654 177.222 176.600 -0.054 0.000 1.061 183 E CA -0.020 56.348 56.400 -0.053 0.000 0.942 183 E CB 0.373 30.047 29.700 -0.044 0.000 0.957 183 E HN 0.633 nan 8.360 nan 0.000 0.480 184 M N 3.694 123.262 119.600 -0.054 0.000 2.252 184 M HA -0.274 4.187 4.480 -0.031 0.000 0.257 184 M C 1.724 177.997 176.300 -0.045 0.000 1.077 184 M CA 2.283 57.551 55.300 -0.052 0.000 1.066 184 M CB -0.323 32.249 32.600 -0.047 0.000 1.380 184 M HN 0.523 nan 8.290 nan 0.000 0.412 185 S N -1.519 114.157 115.700 -0.039 0.000 2.489 185 S HA -0.081 4.370 4.470 -0.031 0.000 0.228 185 S C 1.526 176.105 174.600 -0.035 0.000 0.995 185 S CA 0.899 59.078 58.200 -0.034 0.000 0.934 185 S CB -0.291 62.891 63.200 -0.030 0.000 0.771 185 S HN 0.752 nan 8.310 nan 0.000 0.522 186 Q N 0.309 120.085 119.800 -0.040 0.000 2.157 186 Q HA 0.338 4.659 4.340 -0.031 0.000 0.229 186 Q C -0.338 175.636 176.000 -0.044 0.000 0.827 186 Q CA -0.305 55.474 55.803 -0.039 0.000 1.055 186 Q CB 0.776 29.491 28.738 -0.038 0.000 1.157 186 Q HN 0.447 nan 8.270 nan 0.000 0.482 187 R N 0.699 121.170 120.500 -0.049 0.000 2.500 187 R HA 0.286 4.607 4.340 -0.031 0.000 0.275 187 R C 0.233 176.504 176.300 -0.047 0.000 1.051 187 R CA -0.020 56.047 56.100 -0.055 0.000 1.088 187 R CB 0.818 31.080 30.300 -0.064 0.000 1.063 187 R HN 0.067 nan 8.270 nan 0.000 0.511 188 T N -0.837 113.689 114.554 -0.047 0.000 2.934 188 T HA 0.361 4.693 4.350 -0.031 0.000 0.283 188 T C -0.088 174.584 174.700 -0.046 0.000 1.005 188 T CA -0.963 61.112 62.100 -0.041 0.000 1.041 188 T CB 1.446 70.293 68.868 -0.035 0.000 1.042 188 T HN 0.319 nan 8.240 nan 0.000 0.505 189 K N 1.685 122.060 120.400 -0.043 0.000 2.274 189 K HA 0.536 4.837 4.320 -0.031 0.000 0.262 189 K C 0.109 176.682 176.600 -0.046 0.000 0.961 189 K CA -0.961 55.298 56.287 -0.048 0.000 0.833 189 K CB 1.982 34.455 32.500 -0.045 0.000 1.102 189 K HN 0.682 nan 8.250 nan 0.000 0.436 190 V N 0.359 120.240 119.914 -0.055 0.000 3.133 190 V HA 0.266 4.367 4.120 -0.031 0.000 0.305 190 V C -0.380 175.680 176.094 -0.058 0.000 1.084 190 V CA -0.434 61.833 62.300 -0.056 0.000 1.089 190 V CB 0.815 32.594 31.823 -0.073 0.000 1.073 190 V HN 0.715 nan 8.190 nan 0.000 0.477 191 Q N 2.181 121.951 119.800 -0.051 0.000 2.292 191 Q HA 0.654 4.976 4.340 -0.031 0.000 0.270 191 Q C -1.348 174.622 176.000 -0.049 0.000 1.024 191 Q CA -0.416 55.359 55.803 -0.047 0.000 0.768 191 Q CB 2.580 31.298 28.738 -0.034 0.000 1.250 191 Q HN 0.787 nan 8.270 nan 0.000 0.447 192 I N 1.655 122.191 120.570 -0.058 0.000 2.410 192 I HA 0.190 4.341 4.170 -0.031 0.000 0.286 192 I C 0.071 176.164 176.117 -0.041 0.000 1.009 192 I CA -0.864 60.403 61.300 -0.056 0.000 1.111 192 I CB 1.752 39.701 38.000 -0.086 0.000 1.262 192 I HN 0.430 nan 8.210 nan 0.000 0.443 193 E N 4.929 125.113 120.200 -0.026 0.000 2.406 193 E HA 0.106 4.437 4.350 -0.031 0.000 0.258 193 E C 1.057 177.647 176.600 -0.018 0.000 1.043 193 E CA 1.128 57.518 56.400 -0.018 0.000 0.929 193 E CB 0.674 30.369 29.700 -0.008 0.000 0.969 193 E HN 0.917 nan 8.360 nan 0.000 0.462 194 G N 2.896 111.685 108.800 -0.018 0.000 2.195 194 G HA2 -0.240 3.701 3.960 -0.031 0.000 0.246 194 G HA3 -0.240 3.701 3.960 -0.031 0.000 0.246 194 G C -0.047 174.839 174.900 -0.024 0.000 0.984 194 G CA 0.160 45.252 45.100 -0.014 0.000 0.633 194 G HN 0.481 nan 8.290 nan 0.000 0.525 195 V N 1.605 121.494 119.914 -0.041 0.000 2.443 195 V HA 0.650 4.751 4.120 -0.031 0.000 0.293 195 V C 0.828 176.878 176.094 -0.074 0.000 1.021 195 V CA 0.404 62.666 62.300 -0.063 0.000 0.848 195 V CB 1.612 33.383 31.823 -0.088 0.000 0.998 195 V HN 0.698 nan 8.190 nan 0.000 0.424 196 T N -0.565 113.947 114.554 -0.071 0.000 3.043 196 T HA 0.136 4.467 4.350 -0.031 0.000 0.272 196 T C 0.614 175.262 174.700 -0.087 0.000 0.990 196 T CA -0.283 61.775 62.100 -0.071 0.000 0.897 196 T CB -0.109 68.728 68.868 -0.051 0.000 1.111 196 T HN 0.471 nan 8.240 nan 0.000 0.529 197 N N 2.873 121.508 118.700 -0.108 0.000 2.434 197 N HA -0.024 4.697 4.740 -0.031 0.000 0.268 197 N C 1.441 176.861 175.510 -0.150 0.000 1.256 197 N CA 0.669 53.643 53.050 -0.127 0.000 0.914 197 N CB 1.350 39.745 38.487 -0.153 0.000 1.088 197 N HN 0.449 nan 8.380 nan 0.000 0.478 198 S N 2.374 118.003 115.700 -0.119 0.000 2.474 198 S HA -0.105 4.346 4.470 -0.031 0.000 0.235 198 S C 1.505 176.028 174.600 -0.127 0.000 0.997 198 S CA 1.221 59.355 58.200 -0.110 0.000 0.949 198 S CB -0.132 63.021 63.200 -0.078 0.000 0.766 198 S HN 0.612 nan 8.310 nan 0.000 0.517 199 T N 2.063 116.520 114.554 -0.162 0.000 2.812 199 T HA 0.033 4.364 4.350 -0.031 0.000 0.264 199 T C 1.866 176.413 174.700 -0.256 0.000 1.042 199 T CA 1.324 63.319 62.100 -0.176 0.000 1.140 199 T CB -0.478 68.274 68.868 -0.192 0.000 0.870 199 T HN 0.304 nan 8.240 nan 0.000 0.445 200 V N 1.712 121.368 119.914 -0.430 0.000 2.343 200 V HA -0.113 3.988 4.120 -0.031 0.000 0.247 200 V C 2.485 178.407 176.094 -0.286 0.000 1.051 200 V CA 1.451 63.383 62.300 -0.613 0.000 1.036 200 V CB -0.691 30.699 31.823 -0.721 0.000 0.654 200 V HN 0.431 nan 8.190 nan 0.000 0.451 201 L N -0.630 120.469 121.223 -0.207 0.000 2.046 201 L HA -0.241 4.080 4.340 -0.031 0.000 0.208 201 L C 2.668 179.487 176.870 -0.085 0.000 1.077 201 L CA 1.703 56.461 54.840 -0.136 0.000 0.747 201 L CB -0.572 41.418 42.059 -0.115 0.000 0.896 201 L HN 0.372 nan 8.230 nan 0.000 0.432 202 Q N -1.354 118.404 119.800 -0.070 0.000 2.123 202 Q HA -0.225 4.096 4.340 -0.031 0.000 0.199 202 Q C 2.046 178.039 176.000 -0.011 0.000 0.966 202 Q CA 1.461 57.237 55.803 -0.045 0.000 0.845 202 Q CB -0.238 28.476 28.738 -0.040 0.000 0.907 202 Q HN 0.436 nan 8.270 nan 0.000 0.439 203 Y N 1.297 121.528 120.300 -0.116 0.000 2.053 203 Y HA -0.313 4.218 4.550 -0.032 0.000 0.277 203 Y C 2.054 177.916 175.900 -0.063 0.000 1.159 203 Y CA 1.685 59.755 58.100 -0.050 0.000 1.125 203 Y CB -0.138 38.315 38.460 -0.012 0.000 0.969 203 Y HN 0.033 nan 8.280 nan 0.000 0.492 204 M N 0.180 119.874 119.600 0.156 0.000 2.086 204 M HA -0.219 4.242 4.480 -0.031 0.000 0.261 204 M C 1.736 177.990 176.300 -0.075 0.000 1.067 204 M CA 1.854 57.163 55.300 0.014 0.000 1.116 204 M CB -1.223 31.329 32.600 -0.081 0.000 1.348 204 M HN 0.312 nan 8.290 nan 0.000 0.407 205 D N 0.319 120.672 120.400 -0.079 0.000 2.144 205 D HA -0.105 4.517 4.640 -0.031 0.000 0.200 205 D C 1.800 178.024 176.300 -0.126 0.000 0.978 205 D CA 0.898 54.843 54.000 -0.091 0.000 0.833 205 D CB -0.448 40.304 40.800 -0.079 0.000 0.961 205 D HN 0.307 nan 8.370 nan 0.000 0.470 206 N N 0.705 119.317 118.700 -0.146 0.000 2.084 206 N HA -0.120 4.602 4.740 -0.031 0.000 0.190 206 N C 1.873 177.218 175.510 -0.275 0.000 1.030 206 N CA 0.327 53.257 53.050 -0.199 0.000 0.849 206 N CB -0.515 37.864 38.487 -0.180 0.000 1.012 206 N HN 0.125 nan 8.380 nan 0.000 0.423 207 L N 2.041 123.088 121.223 -0.292 0.000 2.042 207 L HA -0.073 4.248 4.340 -0.031 0.000 0.210 207 L C 1.427 178.192 176.870 -0.174 0.000 1.076 207 L CA 1.632 56.308 54.840 -0.274 0.000 0.749 207 L CB -1.025 40.865 42.059 -0.281 0.000 0.893 207 L HN 0.103 nan 8.230 nan 0.000 0.432 208 N N -0.300 118.324 118.700 -0.127 0.000 2.443 208 N HA -0.048 4.673 4.740 -0.031 0.000 0.184 208 N C 1.401 176.837 175.510 -0.123 0.000 1.037 208 N CA 1.132 54.130 53.050 -0.088 0.000 0.896 208 N CB -0.134 38.317 38.487 -0.060 0.000 0.959 208 N HN 0.490 nan 8.380 nan 0.000 0.442 209 A N 0.004 122.716 122.820 -0.180 0.000 2.348 209 A HA 0.164 4.465 4.320 -0.031 0.000 0.224 209 A C 0.379 177.780 177.584 -0.305 0.000 1.227 209 A CA -0.262 51.657 52.037 -0.197 0.000 0.885 209 A CB 0.051 18.947 19.000 -0.173 0.000 0.933 209 A HN 0.169 nan 8.150 nan 0.000 0.506 210 N N 0.508 118.945 118.700 -0.438 0.000 2.741 210 N HA -0.157 4.564 4.740 -0.031 0.000 0.250 210 N C -0.539 174.250 175.510 -1.201 0.000 1.115 210 N CA 1.198 53.710 53.050 -0.897 0.000 0.724 210 N CB -1.031 37.141 38.487 -0.526 0.000 1.090 210 N HN 0.622 nan 8.380 nan 0.000 0.558 211 D N 0.145 120.102 120.400 -0.739 0.000 2.558 211 D HA 0.144 4.765 4.640 -0.031 0.000 0.221 211 D C 0.922 176.969 176.300 -0.421 0.000 1.143 211 D CA -0.466 53.238 54.000 -0.492 0.000 1.010 211 D CB -0.467 40.172 40.800 -0.269 0.000 1.068 211 D HN 0.094 nan 8.370 nan 0.000 0.511 212 F N 0.537 120.426 119.950 -0.101 0.000 2.259 212 F HA -0.056 4.453 4.527 -0.031 0.000 0.298 212 F C 2.041 177.844 175.800 0.006 0.000 1.088 212 F CA 0.317 58.262 58.000 -0.092 0.000 1.358 212 F CB -0.237 38.760 39.000 -0.005 0.000 1.040 212 F HN 0.186 nan 8.300 nan 0.000 0.505 213 D N -0.092 120.396 120.400 0.147 0.000 2.144 213 D HA -0.135 4.486 4.640 -0.031 0.000 0.200 213 D C 1.852 178.204 176.300 0.087 0.000 0.978 213 D CA 0.987 55.058 54.000 0.117 0.000 0.833 213 D CB -0.376 40.468 40.800 0.074 0.000 0.961 213 D HN 0.226 nan 8.370 nan 0.000 0.470 214 N N 0.265 118.985 118.700 0.033 0.000 2.376 214 N HA -0.052 4.669 4.740 -0.031 0.000 0.177 214 N C 1.813 177.354 175.510 0.051 0.000 1.024 214 N CA 0.043 53.108 53.050 0.025 0.000 0.893 214 N CB 0.063 38.537 38.487 -0.021 0.000 0.980 214 N HN 0.141 nan 8.380 nan 0.000 0.439 215 L N 1.157 122.399 121.223 0.032 0.000 2.027 215 L HA 0.018 4.339 4.340 -0.031 0.000 0.206 215 L C 1.977 179.035 176.870 0.314 0.000 1.074 215 L CA 1.214 56.088 54.840 0.057 0.000 0.745 215 L CB -0.799 41.157 42.059 -0.172 0.000 0.898 215 L HN -0.020 nan 8.230 nan 0.000 0.433 216 I N -0.733 120.048 120.570 0.352 0.000 2.454 216 I HA -0.227 3.924 4.170 -0.031 0.000 0.254 216 I C 2.272 178.629 176.117 0.400 0.000 1.156 216 I CA 1.280 62.849 61.300 0.448 0.000 1.433 216 I CB -0.316 37.864 38.000 0.300 0.000 1.082 216 I HN 0.248 nan 8.210 nan 0.000 0.432 217 S N 0.211 116.067 115.700 0.260 0.000 2.442 217 S HA -0.077 4.374 4.470 -0.031 0.000 0.236 217 S C 1.776 176.496 174.600 0.199 0.000 1.007 217 S CA 1.033 59.349 58.200 0.192 0.000 0.965 217 S CB -0.405 62.866 63.200 0.118 0.000 0.773 217 S HN 0.476 nan 8.310 nan 0.000 0.504 218 L N -0.409 120.958 121.223 0.240 0.000 2.554 218 L HA 0.189 4.510 4.340 -0.031 0.000 0.226 218 L C -0.072 176.856 176.870 0.097 0.000 1.137 218 L CA 0.156 55.075 54.840 0.131 0.000 0.863 218 L CB -0.230 41.878 42.059 0.083 0.000 0.985 218 L HN 0.187 nan 8.230 nan 0.000 0.451 219 F N 0.531 120.598 119.950 0.194 0.000 2.385 219 F HA 0.481 4.990 4.527 -0.031 0.000 0.336 219 F C 0.917 176.822 175.800 0.175 0.000 1.100 219 F CA -0.889 57.236 58.000 0.208 0.000 1.116 219 F CB 0.794 39.926 39.000 0.221 0.000 1.166 219 F HN -0.184 nan 8.300 nan 0.000 0.511 220 A N 2.417 125.451 122.820 0.356 0.000 2.386 220 A HA 0.210 4.511 4.320 -0.031 0.000 0.248 220 A C 1.309 179.069 177.584 0.293 0.000 1.082 220 A CA -0.488 51.721 52.037 0.286 0.000 0.789 220 A CB 0.306 19.489 19.000 0.305 0.000 1.025 220 A HN 0.806 nan 8.150 nan 0.000 0.490 221 E N 0.870 121.198 120.200 0.213 0.000 2.171 221 E HA -0.192 4.139 4.350 -0.031 0.000 0.197 221 E C 0.897 177.617 176.600 0.200 0.000 0.997 221 E CA 1.719 58.224 56.400 0.176 0.000 0.810 221 E CB -0.128 29.649 29.700 0.128 0.000 0.738 221 E HN 0.757 nan 8.360 nan 0.000 0.467 222 D N 0.166 120.725 120.400 0.264 0.000 2.183 222 D HA -0.023 4.598 4.640 -0.031 0.000 0.203 222 D C 0.930 177.457 176.300 0.378 0.000 0.969 222 D CA 0.753 54.965 54.000 0.353 0.000 0.842 222 D CB -0.409 40.689 40.800 0.496 0.000 0.957 222 D HN 0.127 nan 8.370 nan 0.000 0.484 223 G N -0.291 108.762 108.800 0.421 0.000 2.670 223 G HA2 0.351 4.292 3.960 -0.031 0.000 0.233 223 G HA3 0.351 4.292 3.960 -0.031 0.000 0.233 223 G C -0.313 174.721 174.900 0.223 0.000 1.251 223 G CA 0.428 45.755 45.100 0.379 0.000 0.849 223 G HN 0.311 nan 8.290 nan 0.000 0.588 224 A N 0.608 123.556 122.820 0.212 0.000 2.594 224 A HA 0.767 5.068 4.320 -0.031 0.000 0.291 224 A C -1.131 176.531 177.584 0.128 0.000 1.105 224 A CA -0.636 51.470 52.037 0.114 0.000 0.694 224 A CB 1.846 20.907 19.000 0.101 0.000 1.291 224 A HN 1.408 nan 8.150 nan 0.000 0.410 225 L N 0.277 121.466 121.223 -0.056 0.000 2.410 225 L HA 0.694 5.016 4.340 -0.031 0.000 0.270 225 L C -0.662 176.072 176.870 -0.228 0.000 0.983 225 L CA -0.256 54.498 54.840 -0.144 0.000 0.822 225 L CB 1.984 43.965 42.059 -0.130 0.000 1.285 225 L HN 0.836 nan 8.230 nan 0.000 0.409 226 Q N 6.284 125.932 119.800 -0.253 0.000 2.363 226 Q HA 0.519 4.840 4.340 -0.031 0.000 0.265 226 Q C -2.560 173.319 176.000 -0.201 0.000 1.032 226 Q CA -1.946 53.751 55.803 -0.177 0.000 0.746 226 Q CB 1.884 30.607 28.738 -0.024 0.000 1.237 226 Q HN 0.374 nan 8.270 nan 0.000 0.475 227 P HA 0.154 nan 4.420 nan 0.000 0.272 227 P C -2.623 174.577 177.300 -0.167 0.000 1.240 227 P CA -1.204 61.823 63.100 -0.120 0.000 0.791 227 P CB -0.038 31.645 31.700 -0.029 0.000 0.978 228 P HA 0.035 nan 4.420 nan 0.000 0.264 228 P C -0.380 176.689 177.300 -0.384 0.000 1.193 228 P CA 0.462 63.231 63.100 -0.551 0.000 0.763 228 P CB -0.402 30.909 31.700 -0.649 0.000 0.810 229 F N -0.314 119.626 119.950 -0.017 0.000 3.048 229 F HA -0.261 4.247 4.527 -0.031 0.000 0.287 229 F C 0.592 176.389 175.800 -0.006 0.000 0.796 229 F CA 0.974 58.969 58.000 -0.008 0.000 1.111 229 F CB -2.644 36.352 39.000 -0.006 0.000 1.320 229 F HN 0.426 nan 8.300 nan 0.000 0.430 230 Q N -0.443 119.409 119.800 0.086 0.000 2.416 230 Q HA 0.512 4.833 4.340 -0.031 0.000 0.279 230 Q C 0.178 176.181 176.000 0.004 0.000 1.101 230 Q CA -1.416 54.413 55.803 0.044 0.000 0.830 230 Q CB 1.916 30.655 28.738 0.002 0.000 1.402 230 Q HN -0.110 nan 8.270 nan 0.000 0.445 231 K N 1.885 122.281 120.400 -0.008 0.000 2.295 231 K HA 0.270 4.572 4.320 -0.031 0.000 0.270 231 K C -2.345 174.224 176.600 -0.051 0.000 1.011 231 K CA -1.697 54.581 56.287 -0.016 0.000 0.953 231 K CB -0.005 32.486 32.500 -0.016 0.000 0.956 231 K HN 0.380 nan 8.250 nan 0.000 0.477 232 P HA 0.102 nan 4.420 nan 0.000 0.264 232 P C -0.175 177.078 177.300 -0.079 0.000 1.193 232 P CA 0.257 63.357 63.100 -0.000 0.000 0.763 232 P CB 0.243 32.012 31.700 0.114 0.000 0.810 233 I N 3.128 123.598 120.570 -0.168 0.000 2.325 233 I HA 0.195 4.346 4.170 -0.031 0.000 0.291 233 I C 0.193 176.225 176.117 -0.141 0.000 1.019 233 I CA -0.756 60.422 61.300 -0.204 0.000 1.302 233 I CB 1.119 38.893 38.000 -0.376 0.000 1.401 233 I HN -0.001 nan 8.210 nan 0.000 0.485 234 V N 5.412 125.272 119.914 -0.090 0.000 2.435 234 V HA 0.862 4.963 4.120 -0.031 0.000 0.290 234 V C 0.391 176.460 176.094 -0.041 0.000 1.030 234 V CA -0.422 61.852 62.300 -0.044 0.000 0.881 234 V CB 1.116 32.931 31.823 -0.014 0.000 0.983 234 V HN 1.074 nan 8.190 nan 0.000 0.445 235 G N 4.088 112.877 108.800 -0.018 0.000 2.784 235 G HA2 -0.120 3.821 3.960 -0.031 0.000 0.686 235 G HA3 -0.120 3.821 3.960 -0.031 0.000 0.686 235 G C -0.069 174.799 174.900 -0.052 0.000 1.156 235 G CA -0.217 44.882 45.100 -0.002 0.000 0.757 235 G HN 0.677 nan 8.290 nan 0.000 0.642 236 K N 0.243 120.637 120.400 -0.010 0.000 2.147 236 K HA -0.075 4.226 4.320 -0.031 0.000 0.205 236 K C 2.195 178.759 176.600 -0.059 0.000 1.049 236 K CA 1.656 57.919 56.287 -0.040 0.000 0.936 236 K CB 0.006 32.538 32.500 0.053 0.000 0.722 236 K HN 0.565 nan 8.250 nan 0.000 0.446 237 E N 0.764 120.947 120.200 -0.028 0.000 2.072 237 E HA -0.129 4.202 4.350 -0.031 0.000 0.191 237 E C 1.664 178.232 176.600 -0.053 0.000 0.985 237 E CA 0.925 57.312 56.400 -0.022 0.000 0.801 237 E CB -0.158 29.541 29.700 -0.001 0.000 0.750 237 E HN 0.346 nan 8.360 nan 0.000 0.452 238 N N 0.302 118.957 118.700 -0.074 0.000 2.216 238 N HA -0.064 4.657 4.740 -0.031 0.000 0.183 238 N C 1.853 177.261 175.510 -0.169 0.000 1.017 238 N CA 1.071 54.067 53.050 -0.091 0.000 0.861 238 N CB -0.359 38.080 38.487 -0.080 0.000 0.986 238 N HN 0.093 nan 8.380 nan 0.000 0.428 239 T N 1.951 116.339 114.554 -0.277 0.000 2.788 239 T HA -0.090 4.242 4.350 -0.031 0.000 0.268 239 T C 1.946 176.313 174.700 -0.556 0.000 1.044 239 T CA 0.548 62.335 62.100 -0.522 0.000 1.139 239 T CB -0.170 68.263 68.868 -0.725 0.000 0.867 239 T HN 0.070 nan 8.240 nan 0.000 0.454 240 L N 1.315 122.389 121.223 -0.248 0.000 2.072 240 L HA 0.151 4.472 4.340 -0.031 0.000 0.205 240 L C 2.461 179.287 176.870 -0.074 0.000 1.079 240 L CA 1.659 56.466 54.840 -0.054 0.000 0.752 240 L CB -0.558 41.530 42.059 0.047 0.000 0.906 240 L HN 0.048 nan 8.230 nan 0.000 0.436 241 R N -1.291 119.162 120.500 -0.077 0.000 2.081 241 R HA -0.255 4.066 4.340 -0.031 0.000 0.235 241 R C 2.347 178.595 176.300 -0.086 0.000 1.131 241 R CA 1.990 58.049 56.100 -0.067 0.000 0.960 241 R CB -0.717 29.560 30.300 -0.038 0.000 0.856 241 R HN 0.411 nan 8.270 nan 0.000 0.436 242 F N 0.516 120.316 119.950 -0.251 0.000 2.126 242 F HA -0.204 4.304 4.527 -0.031 0.000 0.299 242 F C 1.473 177.132 175.800 -0.236 0.000 1.096 242 F CA 1.399 59.249 58.000 -0.250 0.000 1.255 242 F CB -0.246 38.569 39.000 -0.310 0.000 0.997 242 F HN -0.025 nan 8.300 nan 0.000 0.479 243 F N 0.985 120.809 119.950 -0.212 0.000 2.095 243 F HA -0.141 4.367 4.527 -0.032 0.000 0.298 243 F C 2.563 177.765 175.800 -0.996 0.000 1.104 243 F CA 1.672 59.344 58.000 -0.546 0.000 1.232 243 F CB -1.238 37.483 39.000 -0.465 0.000 0.987 243 F HN -0.101 nan 8.300 nan 0.000 0.475 244 R N -0.105 120.031 120.500 -0.607 0.000 2.148 244 R HA -0.100 4.221 4.340 -0.031 0.000 0.227 244 R C 1.951 178.055 176.300 -0.328 0.000 1.103 244 R CA 1.303 57.080 56.100 -0.538 0.000 0.983 244 R CB -0.305 29.851 30.300 -0.239 0.000 0.874 244 R HN 0.400 nan 8.270 nan 0.000 0.451 245 E N -0.001 120.021 120.200 -0.298 0.000 2.190 245 E HA -0.074 4.257 4.350 -0.031 0.000 0.191 245 E C 1.142 177.580 176.600 -0.270 0.000 0.978 245 E CA 0.743 56.997 56.400 -0.243 0.000 0.839 245 E CB 0.400 29.982 29.700 -0.196 0.000 0.787 245 E HN 0.414 nan 8.360 nan 0.000 0.473 246 E N -0.834 119.126 120.200 -0.401 0.000 2.508 246 E HA 0.100 4.432 4.350 -0.031 0.000 0.217 246 E C 0.819 177.239 176.600 -0.300 0.000 0.896 246 E CA 0.003 56.169 56.400 -0.390 0.000 1.118 246 E CB 0.797 30.121 29.700 -0.626 0.000 1.133 246 E HN 0.086 nan 8.360 nan 0.000 0.526 247 C N 2.359 121.485 119.300 -0.290 0.000 2.589 247 C HA 0.239 4.680 4.460 -0.031 0.000 0.307 247 C C 0.511 175.559 174.990 0.096 0.000 1.328 247 C CA -0.402 58.577 59.018 -0.065 0.000 1.742 247 C CB -1.326 26.448 27.740 0.056 0.000 2.037 247 C HN 0.280 nan 8.230 nan 0.000 0.592 248 Q N 1.602 121.445 119.800 0.072 0.000 2.288 248 Q HA 0.209 4.530 4.340 -0.031 0.000 0.254 248 Q C 0.012 176.050 176.000 0.063 0.000 0.932 248 Q CA 0.016 55.920 55.803 0.168 0.000 0.902 248 Q CB 0.488 29.295 28.738 0.116 0.000 1.203 248 Q HN 0.377 nan 8.270 nan 0.000 0.415 249 N N 0.640 119.368 118.700 0.046 0.000 2.776 249 N HA -0.174 4.547 4.740 -0.031 0.000 0.249 249 N C -0.849 174.667 175.510 0.010 0.000 1.111 249 N CA 0.617 53.662 53.050 -0.008 0.000 0.711 249 N CB -1.407 37.045 38.487 -0.059 0.000 1.065 249 N HN 0.542 nan 8.380 nan 0.000 0.556 250 L N 0.145 121.398 121.223 0.049 0.000 2.466 250 L HA 0.267 4.588 4.340 -0.031 0.000 0.257 250 L C 0.970 177.879 176.870 0.064 0.000 1.189 250 L CA 0.036 54.922 54.840 0.077 0.000 0.813 250 L CB 0.595 42.725 42.059 0.119 0.000 1.118 250 L HN 0.022 nan 8.230 nan 0.000 0.471 251 K N 2.188 122.640 120.400 0.087 0.000 2.502 251 K HA 0.492 4.794 4.320 -0.031 0.000 0.254 251 K C -1.488 175.188 176.600 0.128 0.000 0.947 251 K CA -0.494 55.840 56.287 0.078 0.000 0.834 251 K CB 0.983 33.517 32.500 0.056 0.000 1.112 251 K HN 0.437 nan 8.250 nan 0.000 0.427 252 L N 6.477 127.781 121.223 0.135 0.000 2.282 252 L HA 0.512 4.833 4.340 -0.031 0.000 0.288 252 L C -0.145 176.805 176.870 0.133 0.000 1.033 252 L CA -0.836 54.132 54.840 0.212 0.000 0.807 252 L CB 1.199 43.403 42.059 0.242 0.000 1.209 252 L HN 0.584 nan 8.230 nan 0.000 0.423 253 I N 4.090 124.765 120.570 0.175 0.000 2.668 253 I HA 0.277 4.428 4.170 -0.031 0.000 0.276 253 I C -2.376 173.814 176.117 0.122 0.000 1.139 253 I CA -1.690 59.672 61.300 0.105 0.000 1.133 253 I CB 1.114 39.167 38.000 0.089 0.000 1.327 253 I HN 0.315 nan 8.210 nan 0.000 0.520 254 P HA 0.262 nan 4.420 nan 0.000 0.278 254 P C -0.054 177.263 177.300 0.029 0.000 1.238 254 P CA -0.024 63.095 63.100 0.032 0.000 0.794 254 P CB 1.563 33.145 31.700 -0.196 0.000 0.955 255 E N 1.387 121.620 120.200 0.056 0.000 2.279 255 E HA 0.102 4.433 4.350 -0.031 0.000 0.199 255 E C 0.725 177.334 176.600 0.014 0.000 0.893 255 E CA 0.064 56.484 56.400 0.034 0.000 0.978 255 E CB 0.318 30.047 29.700 0.047 0.000 0.964 255 E HN 0.432 nan 8.360 nan 0.000 0.486 256 R N 0.337 120.851 120.500 0.023 0.000 2.766 256 R HA 0.703 5.024 4.340 -0.031 0.000 0.270 256 R C -0.932 175.369 176.300 0.002 0.000 1.035 256 R CA -0.426 55.677 56.100 0.005 0.000 0.911 256 R CB 1.422 31.726 30.300 0.008 0.000 1.243 256 R HN 0.143 nan 8.270 nan 0.000 0.460 257 G N -0.283 108.509 108.800 -0.012 0.000 2.495 257 G HA2 0.481 4.422 3.960 -0.031 0.000 0.294 257 G HA3 0.481 4.422 3.960 -0.031 0.000 0.294 257 G C -1.542 173.347 174.900 -0.018 0.000 1.397 257 G CA -0.135 44.949 45.100 -0.026 0.000 0.790 257 G HN 1.016 nan 8.290 nan 0.000 0.486 258 V N -2.454 117.448 119.914 -0.020 0.000 2.709 258 V HA 0.890 4.991 4.120 -0.031 0.000 0.308 258 V C -0.242 175.900 176.094 0.080 0.000 1.062 258 V CA -0.567 61.753 62.300 0.032 0.000 0.901 258 V CB 1.326 33.187 31.823 0.062 0.000 1.003 258 V HN 1.358 nan 8.190 nan 0.000 0.425 259 S N 3.041 118.790 115.700 0.082 0.000 2.454 259 S HA 0.698 5.149 4.470 -0.031 0.000 0.306 259 S C -0.699 173.970 174.600 0.116 0.000 1.100 259 S CA -0.442 57.819 58.200 0.101 0.000 1.087 259 S CB 1.072 64.293 63.200 0.036 0.000 1.019 259 S HN 0.944 nan 8.310 nan 0.000 0.480 260 E N 3.980 124.268 120.200 0.147 0.000 2.263 260 E HA 0.356 4.687 4.350 -0.031 0.000 0.268 260 E C -2.843 173.803 176.600 0.077 0.000 0.884 260 E CA -2.349 54.115 56.400 0.106 0.000 0.766 260 E CB 1.984 31.755 29.700 0.117 0.000 1.196 260 E HN 0.377 nan 8.360 nan 0.000 0.416 261 P HA -0.002 nan 4.420 nan 0.000 0.267 261 P C -0.641 176.705 177.300 0.077 0.000 1.209 261 P CA 0.241 63.379 63.100 0.063 0.000 0.763 261 P CB 0.627 32.358 31.700 0.052 0.000 0.816 262 T N 1.489 116.108 114.554 0.108 0.000 2.892 262 T HA 0.278 4.609 4.350 -0.031 0.000 0.280 262 T C 0.319 175.151 174.700 0.219 0.000 1.004 262 T CA -0.906 61.296 62.100 0.170 0.000 0.950 262 T CB 0.497 69.477 68.868 0.186 0.000 1.309 262 T HN 0.333 nan 8.240 nan 0.000 0.592 263 E N 0.793 121.180 120.200 0.311 0.000 2.410 263 E HA 0.111 4.442 4.350 -0.031 0.000 0.255 263 E C -0.498 176.312 176.600 0.349 0.000 1.194 263 E CA -0.627 55.919 56.400 0.244 0.000 0.955 263 E CB 0.048 29.823 29.700 0.125 0.000 0.988 263 E HN 0.469 nan 8.360 nan 0.000 0.461 264 D N 0.346 120.892 120.400 0.244 0.000 2.706 264 D HA -0.224 4.397 4.640 -0.031 0.000 0.230 264 D C 0.913 177.375 176.300 0.270 0.000 1.184 264 D CA 1.522 55.679 54.000 0.260 0.000 0.628 264 D CB -1.467 39.514 40.800 0.302 0.000 1.019 264 D HN 0.917 nan 8.370 nan 0.000 0.415 265 G N -1.562 107.338 108.800 0.167 0.000 2.196 265 G HA2 -0.408 3.533 3.960 -0.031 0.000 0.268 265 G HA3 -0.408 3.533 3.960 -0.031 0.000 0.268 265 G C 0.371 175.271 174.900 -0.000 0.000 0.975 265 G CA 0.718 45.853 45.100 0.058 0.000 0.648 265 G HN 0.495 nan 8.290 nan 0.000 0.538 266 Y N 0.697 121.000 120.300 0.005 0.000 2.296 266 Y HA 0.514 5.045 4.550 -0.031 0.000 0.343 266 Y C 1.314 177.176 175.900 -0.064 0.000 1.292 266 Y CA 0.830 58.878 58.100 -0.086 0.000 1.490 266 Y CB 0.919 39.198 38.460 -0.302 0.000 1.359 266 Y HN 0.070 nan 8.280 nan 0.000 0.599 267 T N 1.765 116.378 114.554 0.097 0.000 2.879 267 T HA 0.299 4.630 4.350 -0.031 0.000 0.290 267 T C -1.026 173.730 174.700 0.093 0.000 0.993 267 T CA -0.972 61.169 62.100 0.069 0.000 0.975 267 T CB 1.017 69.902 68.868 0.029 0.000 0.981 267 T HN 0.393 nan 8.240 nan 0.000 0.439 268 Q N 2.562 122.420 119.800 0.098 0.000 2.314 268 Q HA 0.558 4.880 4.340 -0.031 0.000 0.259 268 Q C -0.807 175.397 176.000 0.340 0.000 0.951 268 Q CA -0.356 55.547 55.803 0.167 0.000 0.909 268 Q CB 1.370 30.087 28.738 -0.035 0.000 1.236 268 Q HN 0.590 nan 8.270 nan 0.000 0.444 269 I N 2.842 123.665 120.570 0.422 0.000 2.439 269 I HA 0.334 4.485 4.170 -0.031 0.000 0.285 269 I C -0.532 175.710 176.117 0.209 0.000 1.021 269 I CA -0.594 60.888 61.300 0.304 0.000 1.091 269 I CB 1.740 39.801 38.000 0.103 0.000 1.242 269 I HN 0.304 nan 8.210 nan 0.000 0.439 270 K N 6.322 126.616 120.400 -0.177 0.000 2.235 270 K HA 0.729 5.030 4.320 -0.031 0.000 0.266 270 K C -1.507 174.998 176.600 -0.158 0.000 0.980 270 K CA -0.464 55.523 56.287 -0.499 0.000 0.849 270 K CB 1.845 33.400 32.500 -1.576 0.000 1.098 270 K HN 0.404 nan 8.250 nan 0.000 0.445 271 V N 2.957 122.887 119.914 0.027 0.000 2.628 271 V HA 0.460 4.561 4.120 -0.031 0.000 0.306 271 V C -0.275 175.967 176.094 0.246 0.000 1.045 271 V CA -0.694 61.680 62.300 0.122 0.000 0.905 271 V CB 1.925 33.830 31.823 0.137 0.000 0.997 271 V HN 1.029 nan 8.190 nan 0.000 0.436 272 T N 0.491 115.162 114.554 0.194 0.000 2.907 272 T HA 0.973 5.304 4.350 -0.031 0.000 0.292 272 T C -0.102 174.761 174.700 0.272 0.000 1.043 272 T CA -0.039 62.191 62.100 0.217 0.000 1.003 272 T CB 2.231 71.143 68.868 0.074 0.000 1.084 272 T HN 1.334 nan 8.240 nan 0.000 0.483 273 G N 1.071 110.044 108.800 0.288 0.000 2.435 273 G HA2 0.501 4.442 3.960 -0.031 0.000 0.228 273 G HA3 0.501 4.442 3.960 -0.031 0.000 0.228 273 G C -1.928 173.078 174.900 0.176 0.000 1.198 273 G CA -0.890 44.355 45.100 0.242 0.000 0.948 273 G HN 0.729 nan 8.290 nan 0.000 0.487 274 K N -0.152 120.363 120.400 0.191 0.000 2.259 274 K HA 0.785 5.086 4.320 -0.031 0.000 0.249 274 K C -1.068 175.644 176.600 0.186 0.000 0.942 274 K CA -0.631 55.733 56.287 0.129 0.000 0.816 274 K CB 2.379 34.934 32.500 0.092 0.000 1.155 274 K HN 0.382 nan 8.250 nan 0.000 0.428 275 V N 2.107 122.093 119.914 0.119 0.000 2.735 275 V HA 0.337 4.438 4.120 -0.031 0.000 0.310 275 V C -0.660 175.499 176.094 0.108 0.000 1.061 275 V CA -0.938 61.450 62.300 0.147 0.000 0.913 275 V CB 2.171 34.075 31.823 0.135 0.000 1.005 275 V HN 0.623 nan 8.190 nan 0.000 0.428 276 Q N 1.257 121.128 119.800 0.118 0.000 2.312 276 Q HA 0.559 4.880 4.340 -0.031 0.000 0.263 276 Q C -0.410 175.668 176.000 0.130 0.000 0.995 276 Q CA -0.454 55.419 55.803 0.115 0.000 0.853 276 Q CB 2.370 31.165 28.738 0.095 0.000 1.300 276 Q HN 0.778 nan 8.270 nan 0.000 0.448 277 T N 0.832 115.489 114.554 0.172 0.000 2.875 277 T HA 0.308 4.640 4.350 -0.031 0.000 0.284 277 T C -1.941 172.847 174.700 0.148 0.000 0.995 277 T CA -2.354 59.865 62.100 0.198 0.000 1.060 277 T CB 0.779 69.834 68.868 0.313 0.000 0.967 277 T HN 0.257 nan 8.240 nan 0.000 0.476 278 P HA 0.036 nan 4.420 nan 0.000 0.222 278 P C 0.671 177.803 177.300 -0.280 0.000 1.147 278 P CA 0.858 63.862 63.100 -0.161 0.000 0.790 278 P CB -0.054 31.468 31.700 -0.296 0.000 0.780 279 W N -2.028 119.199 121.300 -0.123 0.000 2.525 279 W HA 0.032 4.674 4.660 -0.031 0.000 0.259 279 W C 1.034 177.088 176.519 -0.775 0.000 1.253 279 W CA 0.569 57.663 57.345 -0.417 0.000 1.262 279 W CB -0.396 28.849 29.460 -0.358 0.000 1.122 279 W HN -0.086 nan 8.180 nan 0.000 0.607 280 F N -1.930 118.109 119.950 0.147 0.000 2.975 280 F HA 0.352 4.859 4.527 -0.034 0.000 0.366 280 F C 1.775 177.598 175.800 0.038 0.000 1.071 280 F CA 0.189 58.242 58.000 0.089 0.000 1.102 280 F CB -0.252 38.806 39.000 0.095 0.000 1.176 280 F HN -0.101 nan 8.300 nan 0.000 0.545 281 G N 1.298 110.186 108.800 0.146 0.000 2.634 281 G HA2 -0.352 3.589 3.960 -0.031 0.000 0.309 281 G HA3 -0.352 3.589 3.960 -0.031 0.000 0.309 281 G C 1.443 176.407 174.900 0.107 0.000 1.265 281 G CA 0.253 45.403 45.100 0.084 0.000 0.998 281 G HN 0.656 nan 8.290 nan 0.000 0.551 282 G N -0.009 108.836 108.800 0.075 0.000 2.848 282 G HA2 0.093 4.034 3.960 -0.031 0.000 0.208 282 G HA3 0.093 4.034 3.960 -0.031 0.000 0.208 282 G C 1.251 176.190 174.900 0.066 0.000 1.152 282 G CA 1.233 46.370 45.100 0.062 0.000 0.789 282 G HN 0.562 nan 8.290 nan 0.000 0.531 283 N N -0.092 118.666 118.700 0.097 0.000 2.515 283 N HA 0.050 4.771 4.740 -0.031 0.000 0.185 283 N C -0.212 175.322 175.510 0.040 0.000 1.109 283 N CA 0.374 53.474 53.050 0.083 0.000 0.903 283 N CB 0.944 39.513 38.487 0.137 0.000 0.969 283 N HN 0.127 nan 8.380 nan 0.000 0.450 284 V N -0.432 119.512 119.914 0.049 0.000 2.655 284 V HA 0.551 4.652 4.120 -0.031 0.000 0.301 284 V C -0.004 176.104 176.094 0.023 0.000 1.082 284 V CA -1.223 61.066 62.300 -0.018 0.000 0.899 284 V CB 1.757 33.505 31.823 -0.124 0.000 1.014 284 V HN 0.041 nan 8.190 nan 0.000 0.429 285 G N 4.466 113.271 108.800 0.009 0.000 2.468 285 G HA2 0.606 4.547 3.960 -0.031 0.000 0.320 285 G HA3 0.606 4.547 3.960 -0.031 0.000 0.320 285 G C -0.422 174.484 174.900 0.010 0.000 1.137 285 G CA -0.604 44.511 45.100 0.025 0.000 0.984 285 G HN 0.579 nan 8.290 nan 0.000 0.462 286 M N 2.648 122.258 119.600 0.016 0.000 2.188 286 M HA 0.126 4.588 4.480 -0.031 0.000 0.354 286 M C -0.079 176.211 176.300 -0.017 0.000 1.342 286 M CA -0.393 54.905 55.300 -0.004 0.000 1.117 286 M CB 0.671 33.270 32.600 -0.002 0.000 1.670 286 M HN 0.337 nan 8.290 nan 0.000 0.466 287 N N 4.701 123.385 118.700 -0.028 0.000 2.405 287 N HA 0.305 5.026 4.740 -0.031 0.000 0.260 287 N C -0.843 174.605 175.510 -0.104 0.000 1.152 287 N CA 0.259 53.286 53.050 -0.038 0.000 0.948 287 N CB 0.834 39.308 38.487 -0.022 0.000 1.111 287 N HN 0.441 nan 8.380 nan 0.000 0.485 288 I N 0.859 121.332 120.570 -0.162 0.000 2.785 288 I HA 0.570 4.722 4.170 -0.031 0.000 0.302 288 I C 0.028 175.920 176.117 -0.375 0.000 1.069 288 I CA -1.155 59.923 61.300 -0.370 0.000 1.045 288 I CB 1.663 39.283 38.000 -0.633 0.000 1.236 288 I HN 0.308 nan 8.210 nan 0.000 0.429 289 A N 5.122 127.668 122.820 -0.457 0.000 2.386 289 A HA 0.757 5.058 4.320 -0.031 0.000 0.311 289 A C -1.661 175.676 177.584 -0.411 0.000 1.068 289 A CA -0.605 51.273 52.037 -0.266 0.000 0.743 289 A CB 1.396 20.302 19.000 -0.157 0.000 1.258 289 A HN 0.676 nan 8.150 nan 0.000 0.429 290 W N 1.597 122.804 121.300 -0.155 0.000 2.587 290 W HA 0.479 5.120 4.660 -0.031 0.000 0.324 290 W C -0.235 176.107 176.519 -0.295 0.000 1.040 290 W CA -0.592 56.577 57.345 -0.294 0.000 1.222 290 W CB 1.769 31.043 29.460 -0.309 0.000 1.381 290 W HN 0.647 nan 8.180 nan 0.000 0.483 291 R N 2.848 123.249 120.500 -0.165 0.000 2.275 291 R HA 0.402 4.723 4.340 -0.031 0.000 0.326 291 R C -1.141 175.095 176.300 -0.107 0.000 0.973 291 R CA -0.616 55.469 56.100 -0.025 0.000 0.854 291 R CB 1.038 31.405 30.300 0.113 0.000 1.156 291 R HN 0.224 nan 8.270 nan 0.000 0.487 292 F N 2.831 122.832 119.950 0.086 0.000 2.443 292 F HA 0.384 4.893 4.527 -0.031 0.000 0.335 292 F C 0.052 175.925 175.800 0.121 0.000 1.104 292 F CA -0.853 57.156 58.000 0.014 0.000 1.013 292 F CB 1.559 40.517 39.000 -0.072 0.000 1.136 292 F HN 0.153 nan 8.300 nan 0.000 0.470 293 L N 6.206 127.622 121.223 0.322 0.000 2.345 293 L HA 0.526 4.847 4.340 -0.031 0.000 0.274 293 L C -1.616 175.435 176.870 0.301 0.000 0.999 293 L CA -0.357 54.645 54.840 0.270 0.000 0.849 293 L CB 0.987 43.205 42.059 0.265 0.000 1.220 293 L HN 0.570 nan 8.230 nan 0.000 0.422 294 L N 4.611 125.968 121.223 0.223 0.000 2.309 294 L HA 0.397 4.718 4.340 -0.031 0.000 0.282 294 L C 0.230 177.145 176.870 0.076 0.000 1.036 294 L CA -0.847 54.081 54.840 0.148 0.000 0.806 294 L CB 1.771 43.846 42.059 0.027 0.000 1.220 294 L HN 0.664 nan 8.230 nan 0.000 0.429 295 N N 3.967 122.609 118.700 -0.096 0.000 2.354 295 N HA 0.177 4.899 4.740 -0.031 0.000 0.246 295 N C -2.003 173.186 175.510 -0.536 0.000 1.285 295 N CA -1.730 50.896 53.050 -0.707 0.000 0.925 295 N CB -0.141 38.068 38.487 -0.463 0.000 1.174 295 N HN 0.276 nan 8.380 nan 0.000 0.478 296 P HA -0.115 nan 4.420 nan 0.000 0.226 296 P C -0.044 177.141 177.300 -0.193 0.000 1.146 296 P CA 1.288 64.196 63.100 -0.320 0.000 0.773 296 P CB 0.186 31.723 31.700 -0.272 0.000 0.772 297 E N -0.650 119.440 120.200 -0.183 0.000 2.465 297 E HA 0.064 4.395 4.350 -0.031 0.000 0.191 297 E C 0.511 177.059 176.600 -0.087 0.000 1.053 297 E CA -0.156 56.181 56.400 -0.106 0.000 0.869 297 E CB -0.710 28.944 29.700 -0.077 0.000 0.977 297 E HN 0.084 nan 8.360 nan 0.000 0.483 298 N N 0.215 118.851 118.700 -0.107 0.000 2.753 298 N HA -0.208 4.513 4.740 -0.031 0.000 0.251 298 N C -0.220 175.251 175.510 -0.065 0.000 1.097 298 N CA 0.842 53.841 53.050 -0.085 0.000 0.786 298 N CB -0.665 37.773 38.487 -0.081 0.000 1.137 298 N HN 0.100 nan 8.380 nan 0.000 0.566 299 K N 0.463 120.837 120.400 -0.042 0.000 2.118 299 K HA 0.422 4.723 4.320 -0.031 0.000 0.264 299 K C 0.008 176.628 176.600 0.034 0.000 1.000 299 K CA -0.368 55.919 56.287 -0.001 0.000 0.929 299 K CB 1.031 33.554 32.500 0.039 0.000 1.021 299 K HN -0.079 nan 8.250 nan 0.000 0.463 300 V N 5.607 125.517 119.914 -0.006 0.000 2.439 300 V HA 0.055 4.157 4.120 -0.031 0.000 0.271 300 V C 0.574 176.807 176.094 0.232 0.000 1.040 300 V CA 0.071 62.375 62.300 0.007 0.000 1.002 300 V CB 0.284 31.849 31.823 -0.431 0.000 1.000 300 V HN 0.709 nan 8.190 nan 0.000 0.477 301 F N 6.372 126.429 119.950 0.180 0.000 2.582 301 F HA 0.457 4.966 4.527 -0.031 0.000 0.290 301 F C 0.069 176.095 175.800 0.376 0.000 1.115 301 F CA -0.542 57.620 58.000 0.270 0.000 1.445 301 F CB 0.411 39.590 39.000 0.297 0.000 1.126 301 F HN 0.377 nan 8.300 nan 0.000 0.574 302 F N 0.262 120.216 119.950 0.008 0.000 2.652 302 F HA 0.487 4.995 4.527 -0.031 0.000 0.320 302 F C -2.129 173.660 175.800 -0.018 0.000 1.115 302 F CA -1.482 56.459 58.000 -0.098 0.000 1.053 302 F CB 0.919 39.761 39.000 -0.265 0.000 1.297 302 F HN -0.287 nan 8.300 nan 0.000 0.471 303 V N 5.640 124.991 119.914 -0.939 0.000 2.623 303 V HA 0.921 5.022 4.120 -0.031 0.000 0.304 303 V C -1.274 174.164 176.094 -1.094 0.000 1.054 303 V CA 0.003 61.730 62.300 -0.956 0.000 0.882 303 V CB 1.487 32.837 31.823 -0.789 0.000 1.002 303 V HN 1.273 nan 8.190 nan 0.000 0.424 304 A N 6.918 129.221 122.820 -0.861 0.000 2.305 304 A HA 0.897 5.199 4.320 -0.031 0.000 0.322 304 A C -0.983 176.368 177.584 -0.388 0.000 1.187 304 A CA -0.490 51.244 52.037 -0.505 0.000 0.825 304 A CB 0.975 19.847 19.000 -0.213 0.000 1.164 304 A HN 0.786 nan 8.150 nan 0.000 0.498 305 I N 2.795 123.156 120.570 -0.347 0.000 2.354 305 I HA 0.297 4.448 4.170 -0.031 0.000 0.286 305 I C -0.957 174.913 176.117 -0.411 0.000 1.007 305 I CA -0.137 60.901 61.300 -0.436 0.000 1.167 305 I CB 1.625 39.414 38.000 -0.352 0.000 1.320 305 I HN 0.443 nan 8.210 nan 0.000 0.458 306 D N 6.437 126.584 120.400 -0.422 0.000 2.192 306 D HA 0.337 4.958 4.640 -0.031 0.000 0.246 306 D C -0.318 175.759 176.300 -0.372 0.000 1.042 306 D CA -0.406 53.361 54.000 -0.388 0.000 0.847 306 D CB 2.594 43.242 40.800 -0.255 0.000 1.186 306 D HN 0.323 nan 8.370 nan 0.000 0.461 307 L N 2.685 123.674 121.223 -0.390 0.000 2.290 307 L HA 0.306 4.628 4.340 -0.031 0.000 0.284 307 L C -0.489 176.323 176.870 -0.096 0.000 1.078 307 L CA -0.452 54.266 54.840 -0.203 0.000 0.815 307 L CB 0.418 42.422 42.059 -0.091 0.000 1.162 307 L HN 0.196 nan 8.230 nan 0.000 0.435 308 L N 4.283 125.465 121.223 -0.069 0.000 2.399 308 L HA 0.331 4.652 4.340 -0.031 0.000 0.266 308 L C 1.424 178.304 176.870 0.016 0.000 1.114 308 L CA -0.334 54.490 54.840 -0.028 0.000 0.804 308 L CB 1.366 43.399 42.059 -0.043 0.000 1.146 308 L HN 0.763 nan 8.230 nan 0.000 0.451 309 A N 1.649 124.486 122.820 0.028 0.000 1.933 309 A HA -0.041 4.260 4.320 -0.031 0.000 0.218 309 A C 0.913 178.508 177.584 0.018 0.000 1.175 309 A CA 1.708 53.764 52.037 0.033 0.000 0.628 309 A CB -0.275 18.744 19.000 0.032 0.000 0.814 309 A HN 0.810 nan 8.150 nan 0.000 0.444 310 S N -4.505 111.201 115.700 0.010 0.000 2.611 310 S HA 0.496 4.947 4.470 -0.031 0.000 0.268 310 S C -2.809 171.793 174.600 0.003 0.000 1.156 310 S CA -0.616 57.587 58.200 0.005 0.000 0.817 310 S CB 0.907 64.111 63.200 0.006 0.000 1.122 310 S HN -0.098 nan 8.310 nan 0.000 0.466 311 P HA -0.049 nan 4.420 nan 0.000 0.221 311 P C 1.219 178.523 177.300 0.007 0.000 1.145 311 P CA 1.030 64.133 63.100 0.004 0.000 0.795 311 P CB 0.065 31.768 31.700 0.005 0.000 0.775 312 K N 0.309 120.714 120.400 0.007 0.000 2.280 312 K HA -0.172 4.129 4.320 -0.031 0.000 0.202 312 K C 1.420 178.026 176.600 0.010 0.000 1.047 312 K CA 1.099 57.392 56.287 0.009 0.000 0.942 312 K CB -0.072 32.434 32.500 0.010 0.000 0.739 312 K HN 0.047 nan 8.250 nan 0.000 0.457 313 E N 0.739 120.943 120.200 0.007 0.000 2.435 313 E HA -0.053 4.279 4.350 -0.031 0.000 0.195 313 E C 1.885 178.486 176.600 0.001 0.000 1.029 313 E CA 0.185 56.588 56.400 0.005 0.000 0.865 313 E CB 0.069 29.770 29.700 0.001 0.000 0.833 313 E HN 0.381 nan 8.360 nan 0.000 0.510 314 L N 0.092 121.318 121.223 0.004 0.000 2.129 314 L HA -0.163 4.159 4.340 -0.031 0.000 0.212 314 L C 1.185 178.062 176.870 0.011 0.000 1.087 314 L CA 0.846 55.692 54.840 0.011 0.000 0.757 314 L CB -0.152 41.917 42.059 0.018 0.000 0.896 314 L HN 0.094 nan 8.230 nan 0.000 0.434 315 L N 0.000 121.229 121.223 0.011 0.000 2.949 315 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 315 L CA 0.000 54.847 54.840 0.012 0.000 0.813 315 L CB 0.000 42.067 42.059 0.014 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502