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 1hsr_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TIEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSNSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAHSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIATASGPLP SLAPAP 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.616 174.600 0.027 0.000 1.055 9 S CA 0.000 58.214 58.200 0.024 0.000 1.107 9 S CB 0.000 63.217 63.200 0.028 0.000 0.593 10 V N 2.071 122.009 119.914 0.039 0.000 2.406 10 V HA 0.570 4.692 4.120 0.003 0.000 0.272 10 V C -0.321 175.801 176.094 0.047 0.000 1.043 10 V CA 0.053 62.381 62.300 0.045 0.000 0.915 10 V CB 0.832 32.692 31.823 0.063 0.000 0.988 10 V HN 0.892 nan 8.190 nan 0.000 0.466 11 T N 4.494 119.066 114.554 0.030 0.000 2.779 11 T HA 0.332 4.684 4.350 0.003 0.000 0.280 11 T C -0.041 174.668 174.700 0.015 0.000 0.987 11 T CA -0.326 61.781 62.100 0.011 0.000 0.966 11 T CB 0.890 69.757 68.868 -0.002 0.000 0.933 11 T HN 0.686 nan 8.240 nan 0.000 0.442 12 c N 4.788 123.389 118.600 0.002 0.000 2.534 12 c HA 0.233 4.805 4.570 0.003 0.000 0.385 12 c C -0.465 173.608 174.090 -0.027 0.000 1.264 12 c CA -1.261 55.076 56.329 0.014 0.000 2.342 12 c CB 0.657 43.180 42.510 0.023 0.000 2.564 12 c HN 0.718 nan 8.230 nan 0.000 0.603 13 P HA -0.103 nan 4.420 nan 0.000 0.218 13 P C 1.305 178.582 177.300 -0.039 0.000 1.150 13 P CA 1.726 64.817 63.100 -0.015 0.000 0.841 13 P CB 0.030 31.731 31.700 0.001 0.000 0.784 14 G N -2.220 106.538 108.800 -0.071 0.000 3.026 14 G HA2 0.234 4.195 3.960 0.003 0.000 0.208 14 G HA3 0.234 4.195 3.960 0.003 0.000 0.208 14 G C 1.147 175.970 174.900 -0.129 0.000 1.169 14 G CA 0.439 45.479 45.100 -0.099 0.000 0.788 14 G HN 0.427 nan 8.290 nan 0.000 0.533 15 G N -0.985 107.744 108.800 -0.118 0.000 2.179 15 G HA2 -0.277 3.685 3.960 0.003 0.000 0.260 15 G HA3 -0.277 3.685 3.960 0.003 0.000 0.260 15 G C 0.396 175.207 174.900 -0.148 0.000 0.977 15 G CA 0.431 45.469 45.100 -0.104 0.000 0.641 15 G HN 0.631 nan 8.290 nan 0.000 0.533 16 Q N 0.706 120.339 119.800 -0.278 0.000 2.368 16 Q HA 0.678 5.019 4.340 0.003 0.000 0.237 16 Q C 0.312 176.208 176.000 -0.173 0.000 0.987 16 Q CA 0.192 55.792 55.803 -0.338 0.000 0.896 16 Q CB 1.176 29.391 28.738 -0.872 0.000 1.241 16 Q HN 0.210 nan 8.270 nan 0.000 0.485 17 S N 0.283 115.950 115.700 -0.056 0.000 2.525 17 S HA 0.708 5.180 4.470 0.003 0.000 0.290 17 S C -0.510 174.171 174.600 0.135 0.000 1.152 17 S CA -0.578 57.642 58.200 0.034 0.000 1.072 17 S CB 1.446 64.664 63.200 0.031 0.000 1.027 17 S HN 0.570 nan 8.310 nan 0.000 0.500 18 T N 0.633 115.281 114.554 0.156 0.000 2.816 18 T HA 0.344 4.696 4.350 0.003 0.000 0.299 18 T C 1.057 175.830 174.700 0.122 0.000 1.230 18 T CA -0.536 61.683 62.100 0.198 0.000 1.007 18 T CB 1.058 70.122 68.868 0.327 0.000 1.289 18 T HN 0.385 nan 8.240 nan 0.000 0.508 19 S N 1.741 117.503 115.700 0.104 0.000 2.359 19 S HA 0.006 4.478 4.470 0.003 0.000 0.224 19 S C 0.869 175.504 174.600 0.059 0.000 1.035 19 S CA 0.994 59.233 58.200 0.066 0.000 1.018 19 S CB -0.244 62.984 63.200 0.047 0.000 0.876 19 S HN 0.696 nan 8.310 nan 0.000 0.448 20 N N -0.649 118.094 118.700 0.071 0.000 2.329 20 N HA 0.251 4.993 4.740 0.003 0.000 0.282 20 N C 0.435 175.993 175.510 0.080 0.000 1.198 20 N CA -0.168 52.917 53.050 0.059 0.000 0.790 20 N CB 1.782 40.292 38.487 0.038 0.000 1.579 20 N HN -0.037 nan 8.380 nan 0.000 0.475 21 S N 0.986 116.724 115.700 0.064 0.000 2.374 21 S HA -0.167 4.305 4.470 0.003 0.000 0.227 21 S C 1.299 175.944 174.600 0.074 0.000 1.037 21 S CA 1.711 59.950 58.200 0.065 0.000 1.024 21 S CB -0.116 63.109 63.200 0.041 0.000 0.861 21 S HN 0.637 nan 8.310 nan 0.000 0.456 22 Q N -0.667 119.175 119.800 0.070 0.000 2.439 22 Q HA -0.082 4.260 4.340 0.003 0.000 0.211 22 Q C 2.172 178.273 176.000 0.169 0.000 0.978 22 Q CA 1.147 57.002 55.803 0.088 0.000 0.897 22 Q CB -0.342 28.441 28.738 0.075 0.000 0.956 22 Q HN 0.628 nan 8.270 nan 0.000 0.483 23 c N -1.094 117.610 118.600 0.174 0.000 2.495 23 c HA -0.010 4.562 4.570 0.003 0.000 0.275 23 c C 2.617 176.824 174.090 0.196 0.000 1.392 23 c CA -0.479 55.992 56.329 0.238 0.000 1.766 23 c CB -0.807 41.788 42.510 0.141 0.000 1.933 23 c HN 0.640 nan 8.230 nan 0.000 0.519 24 c N -0.044 118.673 118.600 0.195 0.000 2.425 24 c HA -0.113 4.459 4.570 0.003 0.000 0.277 24 c C 2.792 176.964 174.090 0.135 0.000 1.280 24 c CA 1.296 57.784 56.329 0.266 0.000 1.744 24 c CB -1.448 41.173 42.510 0.184 0.000 1.989 24 c HN 0.544 nan 8.230 nan 0.000 0.491 25 V N -0.436 119.433 119.914 -0.075 0.000 2.469 25 V HA -0.227 3.895 4.120 0.003 0.000 0.251 25 V C 1.885 177.716 176.094 -0.438 0.000 1.064 25 V CA 1.904 64.041 62.300 -0.271 0.000 1.066 25 V CB -0.436 31.119 31.823 -0.447 0.000 0.667 25 V HN 0.796 nan 8.190 nan 0.000 0.461 26 W N -1.120 120.005 121.300 -0.291 0.000 2.525 26 W HA -0.055 4.607 4.660 0.003 0.000 0.259 26 W C 2.030 178.296 176.519 -0.422 0.000 1.253 26 W CA 0.553 57.536 57.345 -0.603 0.000 1.262 26 W CB -0.463 28.561 29.460 -0.728 0.000 1.122 26 W HN 0.274 nan 8.180 nan 0.000 0.607 27 F N 0.384 120.368 119.950 0.056 0.000 2.325 27 F HA -0.160 4.369 4.527 0.003 0.000 0.299 27 F C 1.957 177.769 175.800 0.019 0.000 1.090 27 F CA 1.184 59.233 58.000 0.081 0.000 1.392 27 F CB -0.697 38.344 39.000 0.069 0.000 1.053 27 F HN -0.164 nan 8.300 nan 0.000 0.521 28 D N -0.316 120.137 120.400 0.087 0.000 2.149 28 D HA -0.120 4.522 4.640 0.003 0.000 0.201 28 D C 2.541 178.728 176.300 -0.188 0.000 0.972 28 D CA 1.395 55.396 54.000 0.002 0.000 0.835 28 D CB -0.756 40.052 40.800 0.014 0.000 0.966 28 D HN 0.279 nan 8.370 nan 0.000 0.476 29 V N 0.596 120.256 119.914 -0.423 0.000 2.667 29 V HA -0.095 4.027 4.120 0.003 0.000 0.252 29 V C 2.135 178.248 176.094 0.031 0.000 1.065 29 V CA 0.791 62.781 62.300 -0.517 0.000 1.083 29 V CB -0.336 31.094 31.823 -0.655 0.000 0.692 29 V HN 0.031 nan 8.190 nan 0.000 0.468 30 L N 1.372 122.740 121.223 0.243 0.000 1.989 30 L HA -0.138 4.204 4.340 0.003 0.000 0.211 30 L C 2.247 179.236 176.870 0.198 0.000 1.071 30 L CA 2.728 57.778 54.840 0.350 0.000 0.749 30 L CB -1.061 41.211 42.059 0.357 0.000 0.890 30 L HN 0.361 nan 8.230 nan 0.000 0.431 31 D N -0.519 119.974 120.400 0.155 0.000 2.117 31 D HA -0.211 4.430 4.640 0.003 0.000 0.197 31 D C 1.845 178.215 176.300 0.118 0.000 0.987 31 D CA 1.458 55.535 54.000 0.129 0.000 0.829 31 D CB -0.364 40.505 40.800 0.115 0.000 0.961 31 D HN 0.476 nan 8.370 nan 0.000 0.460 32 D N 0.586 121.047 120.400 0.102 0.000 2.084 32 D HA -0.106 4.535 4.640 0.003 0.000 0.194 32 D C 2.361 178.731 176.300 0.117 0.000 0.990 32 D CA 0.613 54.683 54.000 0.117 0.000 0.826 32 D CB -0.276 40.614 40.800 0.151 0.000 0.971 32 D HN 0.155 nan 8.370 nan 0.000 0.453 33 L N 0.180 121.471 121.223 0.114 0.000 2.017 33 L HA -0.186 4.156 4.340 0.003 0.000 0.208 33 L C 2.734 179.732 176.870 0.214 0.000 1.073 33 L CA 1.021 55.932 54.840 0.119 0.000 0.745 33 L CB -0.450 41.686 42.059 0.129 0.000 0.894 33 L HN 0.096 nan 8.230 nan 0.000 0.432 34 Q N -0.597 119.348 119.800 0.241 0.000 2.119 34 Q HA -0.141 4.201 4.340 0.003 0.000 0.201 34 Q C 2.222 178.330 176.000 0.180 0.000 0.972 34 Q CA 1.957 57.912 55.803 0.253 0.000 0.847 34 Q CB -0.486 28.353 28.738 0.169 0.000 0.903 34 Q HN 0.502 nan 8.270 nan 0.000 0.433 35 T N 0.726 115.360 114.554 0.133 0.000 2.851 35 T HA -0.022 4.329 4.350 0.003 0.000 0.262 35 T C 1.352 176.105 174.700 0.087 0.000 1.043 35 T CA 1.418 63.577 62.100 0.098 0.000 1.140 35 T CB -0.024 68.894 68.868 0.084 0.000 0.872 35 T HN 0.345 nan 8.240 nan 0.000 0.446 36 N N -0.062 118.696 118.700 0.096 0.000 2.523 36 N HA 0.225 4.967 4.740 0.003 0.000 0.209 36 N C 1.382 176.931 175.510 0.065 0.000 1.039 36 N CA 0.045 53.143 53.050 0.079 0.000 1.002 36 N CB -0.248 38.292 38.487 0.089 0.000 1.270 36 N HN 0.079 nan 8.380 nan 0.000 0.481 37 F N 0.909 120.782 119.950 -0.127 0.000 2.095 37 F HA -0.146 4.383 4.527 0.003 0.000 0.298 37 F C 0.967 176.589 175.800 -0.298 0.000 1.104 37 F CA 1.498 59.330 58.000 -0.281 0.000 1.232 37 F CB -0.132 38.580 39.000 -0.480 0.000 0.987 37 F HN 0.136 nan 8.300 nan 0.000 0.475 38 Y N 0.785 121.103 120.300 0.032 0.000 2.470 38 Y HA 0.205 4.757 4.550 0.003 0.000 0.284 38 Y C 0.634 176.501 175.900 -0.054 0.000 1.188 38 Y CA -0.325 57.734 58.100 -0.068 0.000 1.269 38 Y CB -1.221 37.252 38.460 0.021 0.000 1.094 38 Y HN 0.190 nan 8.280 nan 0.000 0.518 39 Q N 0.100 119.939 119.800 0.066 0.000 2.451 39 Q HA -0.226 4.116 4.340 0.003 0.000 0.305 39 Q C 0.915 176.949 176.000 0.057 0.000 1.345 39 Q CA 0.810 56.637 55.803 0.041 0.000 0.854 39 Q CB -1.828 26.912 28.738 0.004 0.000 1.162 39 Q HN 0.741 nan 8.270 nan 0.000 0.440 40 G N -0.763 108.084 108.800 0.079 0.000 2.270 40 G HA2 -0.189 3.773 3.960 0.003 0.000 0.224 40 G HA3 -0.189 3.773 3.960 0.003 0.000 0.224 40 G C 0.166 175.103 174.900 0.061 0.000 1.079 40 G CA -0.079 45.058 45.100 0.062 0.000 0.807 40 G HN 0.837 nan 8.290 nan 0.000 0.492 41 S N -1.670 114.087 115.700 0.095 0.000 3.641 41 S HA -0.197 4.275 4.470 0.003 0.000 0.346 41 S C 0.863 175.453 174.600 -0.016 0.000 1.074 41 S CA 1.990 60.217 58.200 0.044 0.000 1.026 41 S CB -0.743 62.469 63.200 0.019 0.000 0.908 41 S HN 1.065 nan 8.310 nan 0.000 0.479 42 K N 0.011 120.415 120.400 0.007 0.000 2.090 42 K HA 0.504 4.826 4.320 0.003 0.000 0.250 42 K C 0.359 176.904 176.600 -0.091 0.000 1.004 42 K CA -0.436 55.834 56.287 -0.028 0.000 0.919 42 K CB 1.070 33.570 32.500 0.001 0.000 1.045 42 K HN 0.326 nan 8.250 nan 0.000 0.471 43 c N 3.116 121.666 118.600 -0.085 0.000 2.503 43 c HA 0.328 4.899 4.570 0.003 0.000 0.356 43 c C -0.388 173.664 174.090 -0.064 0.000 1.168 43 c CA -0.158 56.107 56.329 -0.106 0.000 1.655 43 c CB -1.777 40.675 42.510 -0.095 0.000 1.660 43 c HN 0.743 nan 8.230 nan 0.000 0.484 44 E N 0.490 120.661 120.200 -0.048 0.000 2.524 44 E HA 0.257 4.609 4.350 0.003 0.000 0.219 44 E C 0.889 177.465 176.600 -0.041 0.000 0.776 44 E CA -0.445 55.932 56.400 -0.039 0.000 0.944 44 E CB 0.578 30.261 29.700 -0.029 0.000 1.719 44 E HN 0.215 nan 8.360 nan 0.000 0.384 45 S N 0.410 116.079 115.700 -0.052 0.000 2.380 45 S HA -0.110 4.362 4.470 0.003 0.000 0.229 45 S C -1.026 173.539 174.600 -0.057 0.000 1.043 45 S CA 2.056 60.219 58.200 -0.062 0.000 1.038 45 S CB -1.037 62.125 63.200 -0.063 0.000 0.872 45 S HN 0.202 nan 8.310 nan 0.000 0.456 46 P HA -0.058 nan 4.420 nan 0.000 0.216 46 P C 1.576 178.956 177.300 0.132 0.000 1.150 46 P CA 0.953 63.933 63.100 -0.199 0.000 0.843 46 P CB -0.115 31.205 31.700 -0.634 0.000 0.787 47 V N -0.056 119.972 119.914 0.190 0.000 2.307 47 V HA -0.230 3.892 4.120 0.003 0.000 0.245 47 V C 2.433 178.574 176.094 0.079 0.000 1.045 47 V CA 1.793 64.184 62.300 0.153 0.000 1.024 47 V CB -1.000 30.784 31.823 -0.065 0.000 0.651 47 V HN 0.084 nan 8.190 nan 0.000 0.449 48 R N 0.053 120.564 120.500 0.018 0.000 2.096 48 R HA -0.107 4.235 4.340 0.003 0.000 0.235 48 R C 2.392 178.695 176.300 0.006 0.000 1.127 48 R CA 0.975 57.068 56.100 -0.012 0.000 0.968 48 R CB -0.321 29.945 30.300 -0.057 0.000 0.861 48 R HN 0.406 nan 8.270 nan 0.000 0.440 49 K N 0.732 121.148 120.400 0.026 0.000 2.057 49 K HA -0.045 4.277 4.320 0.003 0.000 0.206 49 K C 2.046 178.695 176.600 0.081 0.000 1.050 49 K CA 0.662 56.972 56.287 0.037 0.000 0.935 49 K CB -0.272 32.257 32.500 0.048 0.000 0.715 49 K HN 0.143 nan 8.250 nan 0.000 0.439 50 I N 1.503 122.171 120.570 0.163 0.000 2.315 50 I HA -0.201 3.970 4.170 0.003 0.000 0.248 50 I C 2.131 178.310 176.117 0.103 0.000 1.117 50 I CA 0.956 62.360 61.300 0.174 0.000 1.404 50 I CB -0.472 37.714 38.000 0.311 0.000 1.071 50 I HN 0.095 nan 8.210 nan 0.000 0.419 51 L N -0.133 121.139 121.223 0.082 0.000 2.083 51 L HA -0.225 4.117 4.340 0.003 0.000 0.209 51 L C 2.702 179.608 176.870 0.060 0.000 1.083 51 L CA 1.160 56.041 54.840 0.069 0.000 0.752 51 L CB -0.512 41.578 42.059 0.053 0.000 0.899 51 L HN 0.191 nan 8.230 nan 0.000 0.433 52 R N 0.474 120.978 120.500 0.007 0.000 2.075 52 R HA -0.123 4.219 4.340 0.003 0.000 0.232 52 R C 2.291 178.473 176.300 -0.197 0.000 1.126 52 R CA 1.251 57.291 56.100 -0.101 0.000 0.963 52 R CB -0.139 30.082 30.300 -0.132 0.000 0.858 52 R HN 0.267 nan 8.270 nan 0.000 0.435 53 I N -0.127 120.404 120.570 -0.065 0.000 2.226 53 I HA -0.253 3.919 4.170 0.003 0.000 0.245 53 I C 2.330 178.489 176.117 0.070 0.000 1.100 53 I CA 0.913 62.211 61.300 -0.004 0.000 1.374 53 I CB -0.189 37.833 38.000 0.036 0.000 1.057 53 I HN 0.111 nan 8.210 nan 0.000 0.413 54 V N 0.553 120.525 119.914 0.097 0.000 2.407 54 V HA -0.301 3.821 4.120 0.003 0.000 0.248 54 V C 2.271 178.491 176.094 0.211 0.000 1.055 54 V CA 1.807 64.186 62.300 0.132 0.000 1.049 54 V CB -0.385 31.502 31.823 0.107 0.000 0.662 54 V HN 0.410 nan 8.190 nan 0.000 0.455 55 F N 1.300 121.287 119.950 0.060 0.000 2.102 55 F HA -0.154 4.374 4.527 0.003 0.000 0.298 55 F C 2.328 178.290 175.800 0.269 0.000 1.105 55 F CA 2.241 60.316 58.000 0.125 0.000 1.239 55 F CB -0.974 38.089 39.000 0.105 0.000 0.991 55 F HN 0.399 nan 8.300 nan 0.000 0.474 56 H N -1.655 117.380 119.070 -0.057 0.000 2.491 56 H HA -0.127 4.430 4.556 0.003 0.000 0.290 56 H C 1.615 176.931 175.328 -0.020 0.000 1.050 56 H CA 0.808 56.773 56.048 -0.137 0.000 1.309 56 H CB 0.035 29.790 29.762 -0.012 0.000 1.392 56 H HN 0.316 nan 8.280 nan 0.000 0.554 57 D N 0.658 121.159 120.400 0.168 0.000 2.110 57 D HA -0.058 4.584 4.640 0.003 0.000 0.202 57 D C 2.328 178.721 176.300 0.155 0.000 0.975 57 D CA 1.159 55.252 54.000 0.154 0.000 0.839 57 D CB -0.109 40.779 40.800 0.145 0.000 0.996 57 D HN 0.268 nan 8.370 nan 0.000 0.464 58 A N 0.023 122.937 122.820 0.157 0.000 1.968 58 A HA -0.031 4.291 4.320 0.003 0.000 0.217 58 A C 2.157 179.847 177.584 0.177 0.000 1.169 58 A CA 0.755 52.894 52.037 0.169 0.000 0.638 58 A CB -0.635 18.482 19.000 0.194 0.000 0.812 58 A HN 0.345 nan 8.150 nan 0.000 0.446 59 I N 0.289 120.927 120.570 0.114 0.000 3.176 59 I HA 0.032 4.204 4.170 0.003 0.000 0.275 59 I C 1.501 177.684 176.117 0.109 0.000 1.298 59 I CA 0.272 61.634 61.300 0.104 0.000 1.445 59 I CB -0.343 37.541 38.000 -0.193 0.000 1.075 59 I HN 0.171 nan 8.210 nan 0.000 0.482 60 G N 0.753 109.625 108.800 0.120 0.000 3.101 60 G HA2 0.231 4.193 3.960 0.003 0.000 0.272 60 G HA3 0.231 4.193 3.960 0.003 0.000 0.272 60 G C -0.777 174.227 174.900 0.173 0.000 0.801 60 G CA -0.079 45.090 45.100 0.115 0.000 1.978 60 G HN 0.176 nan 8.290 nan 0.000 0.591 61 F N 1.479 121.404 119.950 -0.043 0.000 2.630 61 F HA 0.575 5.103 4.527 0.003 0.000 0.325 61 F C -0.802 174.954 175.800 -0.073 0.000 1.184 61 F CA -1.175 56.779 58.000 -0.078 0.000 1.011 61 F CB 2.113 41.102 39.000 -0.018 0.000 1.268 61 F HN 0.097 nan 8.300 nan 0.000 0.480 62 S N 7.831 123.166 115.700 -0.609 0.000 2.721 62 S HA 0.445 4.917 4.470 0.003 0.000 0.264 62 S C -2.431 171.846 174.600 -0.538 0.000 1.161 62 S CA -1.208 56.716 58.200 -0.461 0.000 1.113 62 S CB 1.458 64.511 63.200 -0.246 0.000 1.079 62 S HN 0.424 nan 8.310 nan 0.000 0.479 63 P HA -0.076 nan 4.420 nan 0.000 0.216 63 P C 1.498 178.664 177.300 -0.224 0.000 1.150 63 P CA 1.543 64.418 63.100 -0.375 0.000 0.843 63 P CB 0.152 31.694 31.700 -0.265 0.000 0.787 64 A N -1.017 121.697 122.820 -0.176 0.000 1.902 64 A HA -0.183 4.139 4.320 0.003 0.000 0.217 64 A C 2.054 179.568 177.584 -0.117 0.000 1.181 64 A CA 1.477 53.444 52.037 -0.116 0.000 0.623 64 A CB -1.583 17.365 19.000 -0.087 0.000 0.818 64 A HN 0.078 nan 8.150 nan 0.000 0.443 65 L N -0.283 120.851 121.223 -0.148 0.000 2.046 65 L HA -0.111 4.231 4.340 0.003 0.000 0.208 65 L C 2.726 179.524 176.870 -0.119 0.000 1.077 65 L CA 2.417 57.181 54.840 -0.127 0.000 0.747 65 L CB -1.273 40.692 42.059 -0.157 0.000 0.896 65 L HN 0.384 nan 8.230 nan 0.000 0.432 66 T N -0.525 113.929 114.554 -0.167 0.000 2.720 66 T HA -0.222 4.129 4.350 0.003 0.000 0.268 66 T C 1.938 176.591 174.700 -0.079 0.000 1.037 66 T CA 1.377 63.401 62.100 -0.126 0.000 1.144 66 T CB -0.402 68.359 68.868 -0.180 0.000 0.864 66 T HN 0.436 nan 8.240 nan 0.000 0.444 67 A N 1.435 124.203 122.820 -0.086 0.000 1.908 67 A HA 0.156 4.478 4.320 0.003 0.000 0.218 67 A C 2.397 179.956 177.584 -0.042 0.000 1.181 67 A CA 1.669 53.672 52.037 -0.058 0.000 0.627 67 A CB -0.880 18.084 19.000 -0.059 0.000 0.818 67 A HN 0.517 nan 8.150 nan 0.000 0.445 68 A N -1.785 121.008 122.820 -0.045 0.000 2.261 68 A HA 0.410 4.731 4.320 0.003 0.000 0.208 68 A C 1.758 179.330 177.584 -0.021 0.000 1.223 68 A CA 1.170 53.189 52.037 -0.031 0.000 0.833 68 A CB -1.158 17.821 19.000 -0.034 0.000 0.830 68 A HN 1.916 nan 8.150 nan 0.000 0.483 69 G N -1.588 107.201 108.800 -0.018 0.000 2.176 69 G HA2 -0.249 3.713 3.960 0.003 0.000 0.253 69 G HA3 -0.249 3.713 3.960 0.003 0.000 0.253 69 G C 0.190 175.097 174.900 0.012 0.000 0.979 69 G CA 0.375 45.473 45.100 -0.003 0.000 0.641 69 G HN 0.623 nan 8.290 nan 0.000 0.530 70 Q N -0.791 119.012 119.800 0.004 0.000 2.212 70 Q HA 0.610 4.952 4.340 0.003 0.000 0.238 70 Q C -0.246 175.795 176.000 0.068 0.000 0.955 70 Q CA -0.971 54.852 55.803 0.033 0.000 0.906 70 Q CB 1.263 30.006 28.738 0.007 0.000 1.215 70 Q HN 0.286 nan 8.270 nan 0.000 0.478 71 F N 0.337 120.264 119.950 -0.037 0.000 2.495 71 F HA 0.306 4.834 4.527 0.003 0.000 0.365 71 F C 0.836 176.607 175.800 -0.049 0.000 1.090 71 F CA -0.155 57.823 58.000 -0.036 0.000 1.235 71 F CB 0.759 39.746 39.000 -0.022 0.000 1.119 71 F HN 0.587 nan 8.300 nan 0.000 0.562 72 G N 3.072 111.465 108.800 -0.678 0.000 3.277 72 G HA2 0.445 4.407 3.960 0.003 0.000 0.243 72 G HA3 0.445 4.407 3.960 0.003 0.000 0.243 72 G C 0.381 174.832 174.900 -0.748 0.000 1.107 72 G CA 0.118 44.860 45.100 -0.597 0.000 0.771 72 G HN 1.408 nan 8.290 nan 0.000 0.544 73 G N -1.615 106.329 108.800 -1.427 0.000 2.712 73 G HA2 0.317 4.279 3.960 0.003 0.000 0.686 73 G HA3 0.317 4.279 3.960 0.003 0.000 0.686 73 G C 0.611 175.344 174.900 -0.279 0.000 1.181 73 G CA -0.256 44.418 45.100 -0.711 0.000 0.762 73 G HN 0.919 nan 8.290 nan 0.000 0.641 74 G N 0.053 108.913 108.800 0.100 0.000 3.141 74 G HA2 0.621 4.583 3.960 0.003 0.000 0.218 74 G HA3 0.621 4.583 3.960 0.003 0.000 0.218 74 G C 1.648 176.636 174.900 0.147 0.000 1.170 74 G CA 1.616 46.824 45.100 0.181 0.000 0.769 74 G HN 2.620 nan 8.290 nan 0.000 0.546 75 G N 0.285 109.218 108.800 0.221 0.000 2.531 75 G HA2 0.068 4.030 3.960 0.003 0.000 0.274 75 G HA3 0.068 4.030 3.960 0.003 0.000 0.274 75 G C 0.905 175.930 174.900 0.208 0.000 1.159 75 G CA 0.286 45.454 45.100 0.115 0.000 0.969 75 G HN 1.354 nan 8.290 nan 0.000 0.554 76 A N 1.251 124.233 122.820 0.270 0.000 3.074 76 A HA 0.504 4.825 4.320 0.003 0.000 0.251 76 A C 1.139 178.945 177.584 0.370 0.000 1.695 76 A CA 1.310 53.510 52.037 0.272 0.000 1.343 76 A CB -0.640 18.462 19.000 0.171 0.000 1.078 76 A HN 1.037 nan 8.150 nan 0.000 0.644 77 D N -0.937 119.698 120.400 0.392 0.000 2.395 77 D HA 0.213 4.855 4.640 0.003 0.000 0.213 77 D C 1.049 177.534 176.300 0.309 0.000 1.110 77 D CA 0.411 54.667 54.000 0.426 0.000 0.835 77 D CB -0.408 40.652 40.800 0.434 0.000 0.965 77 D HN 0.712 nan 8.370 nan 0.000 0.505 78 G N 0.930 109.882 108.800 0.255 0.000 2.179 78 G HA2 -0.374 3.588 3.960 0.003 0.000 0.257 78 G HA3 -0.374 3.588 3.960 0.003 0.000 0.257 78 G C 1.150 176.184 174.900 0.224 0.000 1.010 78 G CA 0.960 46.205 45.100 0.242 0.000 0.736 78 G HN 0.639 nan 8.290 nan 0.000 0.513 79 S N -0.693 115.156 115.700 0.248 0.000 2.447 79 S HA 0.067 4.538 4.470 0.003 0.000 0.233 79 S C 2.179 176.886 174.600 0.178 0.000 1.006 79 S CA 1.117 59.495 58.200 0.297 0.000 0.957 79 S CB -0.081 63.344 63.200 0.374 0.000 0.773 79 S HN 0.816 nan 8.310 nan 0.000 0.507 80 I N 0.598 121.233 120.570 0.108 0.000 2.614 80 I HA -0.062 4.110 4.170 0.003 0.000 0.258 80 I C 1.767 177.851 176.117 -0.056 0.000 1.189 80 I CA 1.141 62.459 61.300 0.029 0.000 1.462 80 I CB -0.022 38.009 38.000 0.052 0.000 1.092 80 I HN 0.344 nan 8.210 nan 0.000 0.442 81 I N -0.097 120.399 120.570 -0.123 0.000 2.685 81 I HA -0.031 4.141 4.170 0.003 0.000 0.251 81 I C 2.628 178.556 176.117 -0.314 0.000 1.102 81 I CA 0.867 61.968 61.300 -0.332 0.000 1.442 81 I CB -0.565 37.003 38.000 -0.719 0.000 1.194 81 I HN 0.094 nan 8.210 nan 0.000 0.448 82 A N 0.132 122.839 122.820 -0.189 0.000 1.972 82 A HA -0.175 4.147 4.320 0.003 0.000 0.219 82 A C 1.442 178.713 177.584 -0.521 0.000 1.169 82 A CA 1.504 53.418 52.037 -0.204 0.000 0.635 82 A CB -0.583 18.311 19.000 -0.176 0.000 0.810 82 A HN 0.483 nan 8.150 nan 0.000 0.446 83 H N -0.503 118.589 119.070 0.037 0.000 2.502 83 H HA 0.202 4.760 4.556 0.003 0.000 0.268 83 H C 1.524 176.818 175.328 -0.057 0.000 1.177 83 H CA 0.489 56.541 56.048 0.006 0.000 0.961 83 H CB -0.010 29.770 29.762 0.030 0.000 1.737 83 H HN 0.632 nan 8.280 nan 0.000 0.569 84 S N 0.517 116.196 115.700 -0.035 0.000 2.400 84 S HA -0.251 4.220 4.470 0.003 0.000 0.232 84 S C 1.799 176.357 174.600 -0.071 0.000 1.025 84 S CA 1.434 59.590 58.200 -0.074 0.000 0.993 84 S CB -0.441 62.703 63.200 -0.093 0.000 0.808 84 S HN 0.707 nan 8.310 nan 0.000 0.478 85 N N 2.208 120.891 118.700 -0.030 0.000 2.205 85 N HA -0.137 4.605 4.740 0.003 0.000 0.186 85 N C 1.817 177.304 175.510 -0.039 0.000 1.015 85 N CA 1.420 54.458 53.050 -0.021 0.000 0.862 85 N CB -0.630 37.864 38.487 0.011 0.000 0.986 85 N HN 0.727 nan 8.380 nan 0.000 0.429 86 I N -1.706 118.835 120.570 -0.049 0.000 2.810 86 I HA 0.164 4.336 4.170 0.003 0.000 0.262 86 I C 1.708 177.597 176.117 -0.379 0.000 1.131 86 I CA 0.598 61.840 61.300 -0.097 0.000 1.453 86 I CB -0.035 37.962 38.000 -0.005 0.000 1.161 86 I HN -0.020 nan 8.210 nan 0.000 0.444 87 E N 1.313 121.218 120.200 -0.491 0.000 2.208 87 E HA -0.002 4.350 4.350 0.003 0.000 0.193 87 E C 1.983 178.118 176.600 -0.775 0.000 0.988 87 E CA 0.988 56.754 56.400 -1.058 0.000 0.828 87 E CB -0.124 29.262 29.700 -0.524 0.000 0.763 87 E HN 0.538 nan 8.360 nan 0.000 0.478 88 L N 0.298 121.317 121.223 -0.341 0.000 2.610 88 L HA 0.064 4.406 4.340 0.003 0.000 0.232 88 L C 2.042 178.849 176.870 -0.104 0.000 1.149 88 L CA -0.067 54.675 54.840 -0.163 0.000 0.872 88 L CB -0.104 41.906 42.059 -0.083 0.000 0.992 88 L HN 0.088 nan 8.230 nan 0.000 0.447 89 A N -0.504 122.234 122.820 -0.136 0.000 2.178 89 A HA 0.092 4.414 4.320 0.003 0.000 0.211 89 A C 0.641 178.325 177.584 0.166 0.000 1.157 89 A CA -0.080 51.967 52.037 0.016 0.000 0.780 89 A CB -0.127 18.899 19.000 0.043 0.000 0.828 89 A HN 0.130 nan 8.150 nan 0.000 0.476 90 F N 0.120 120.077 119.950 0.011 0.000 2.518 90 F HA 0.262 4.790 4.527 0.003 0.000 0.359 90 F C -1.194 174.602 175.800 -0.008 0.000 1.118 90 F CA -2.222 55.775 58.000 -0.005 0.000 1.287 90 F CB -0.237 38.752 39.000 -0.019 0.000 1.132 90 F HN -0.001 nan 8.300 nan 0.000 0.587 91 P HA -0.184 nan 4.420 nan 0.000 0.216 91 P C 1.234 178.585 177.300 0.085 0.000 1.153 91 P CA 2.292 65.434 63.100 0.070 0.000 0.858 91 P CB 0.077 31.782 31.700 0.008 0.000 0.789 92 A N -1.095 121.782 122.820 0.095 0.000 2.168 92 A HA -0.082 4.240 4.320 0.003 0.000 0.215 92 A C 1.625 179.316 177.584 0.179 0.000 1.152 92 A CA 1.101 53.191 52.037 0.088 0.000 0.716 92 A CB -0.900 18.049 19.000 -0.084 0.000 0.794 92 A HN 0.121 nan 8.150 nan 0.000 0.465 93 N N 0.405 119.214 118.700 0.181 0.000 2.273 93 N HA 0.149 4.891 4.740 0.003 0.000 0.231 93 N C 0.536 176.124 175.510 0.131 0.000 1.134 93 N CA 0.438 53.610 53.050 0.203 0.000 0.856 93 N CB 0.472 39.041 38.487 0.138 0.000 1.068 93 N HN 0.380 nan 8.380 nan 0.000 0.510 94 G N -1.301 107.569 108.800 0.116 0.000 2.539 94 G HA2 0.413 4.375 3.960 0.003 0.000 0.258 94 G HA3 0.413 4.375 3.960 0.003 0.000 0.258 94 G C 0.981 175.926 174.900 0.076 0.000 1.202 94 G CA 0.202 45.349 45.100 0.079 0.000 0.851 94 G HN 0.216 nan 8.290 nan 0.000 0.556 95 G N -0.327 108.510 108.800 0.060 0.000 2.148 95 G HA2 -0.255 3.707 3.960 0.003 0.000 0.254 95 G HA3 -0.255 3.707 3.960 0.003 0.000 0.254 95 G C 0.874 175.803 174.900 0.049 0.000 0.981 95 G CA 0.651 45.785 45.100 0.057 0.000 0.670 95 G HN 0.719 nan 8.290 nan 0.000 0.528 96 L N -0.098 121.154 121.223 0.049 0.000 2.701 96 L HA 0.134 4.476 4.340 0.003 0.000 0.238 96 L C 2.663 179.552 176.870 0.031 0.000 1.106 96 L CA 0.884 55.749 54.840 0.043 0.000 0.898 96 L CB -0.229 41.861 42.059 0.052 0.000 1.188 96 L HN 0.201 nan 8.230 nan 0.000 0.508 97 T N -0.272 114.296 114.554 0.023 0.000 2.665 97 T HA -0.199 4.152 4.350 0.003 0.000 0.268 97 T C 1.304 176.012 174.700 0.014 0.000 1.035 97 T CA 1.800 63.905 62.100 0.009 0.000 1.151 97 T CB -0.191 68.681 68.868 0.006 0.000 0.862 97 T HN 0.269 nan 8.240 nan 0.000 0.438 98 D N 0.887 121.303 120.400 0.026 0.000 2.144 98 D HA -0.056 4.586 4.640 0.003 0.000 0.199 98 D C 2.336 178.671 176.300 0.059 0.000 0.984 98 D CA 1.207 55.226 54.000 0.033 0.000 0.834 98 D CB -0.602 40.216 40.800 0.030 0.000 0.955 98 D HN 0.376 nan 8.370 nan 0.000 0.465 99 T N 1.268 115.870 114.554 0.079 0.000 2.812 99 T HA -0.048 4.304 4.350 0.003 0.000 0.264 99 T C 2.014 176.774 174.700 0.101 0.000 1.042 99 T CA 0.226 62.423 62.100 0.162 0.000 1.140 99 T CB 0.094 69.063 68.868 0.167 0.000 0.870 99 T HN 0.070 nan 8.240 nan 0.000 0.445 100 I N 1.741 122.326 120.570 0.025 0.000 2.163 100 I HA -0.112 4.060 4.170 0.003 0.000 0.243 100 I C 2.527 178.597 176.117 -0.079 0.000 1.085 100 I CA 1.412 62.682 61.300 -0.050 0.000 1.347 100 I CB -1.015 36.948 38.000 -0.062 0.000 1.044 100 I HN 0.237 nan 8.210 nan 0.000 0.408 101 E N 0.818 120.996 120.200 -0.038 0.000 2.110 101 E HA -0.134 4.218 4.350 0.003 0.000 0.193 101 E C 2.318 178.907 176.600 -0.019 0.000 0.988 101 E CA 1.327 57.705 56.400 -0.038 0.000 0.804 101 E CB -0.236 29.456 29.700 -0.013 0.000 0.745 101 E HN 0.465 nan 8.360 nan 0.000 0.458 102 A N 1.124 123.961 122.820 0.028 0.000 1.902 102 A HA -0.136 4.186 4.320 0.003 0.000 0.217 102 A C 2.384 179.947 177.584 -0.035 0.000 1.181 102 A CA 1.110 53.187 52.037 0.066 0.000 0.623 102 A CB -0.677 18.469 19.000 0.244 0.000 0.818 102 A HN 0.183 nan 8.150 nan 0.000 0.443 103 L N -1.307 119.842 121.223 -0.122 0.000 2.109 103 L HA -0.122 4.219 4.340 0.003 0.000 0.207 103 L C 2.772 179.564 176.870 -0.130 0.000 1.086 103 L CA 1.380 56.092 54.840 -0.215 0.000 0.760 103 L CB -0.439 41.472 42.059 -0.247 0.000 0.910 103 L HN 0.441 nan 8.230 nan 0.000 0.437 104 R N 0.425 120.824 120.500 -0.167 0.000 2.083 104 R HA -0.223 4.118 4.340 0.003 0.000 0.237 104 R C 2.304 178.630 176.300 0.043 0.000 1.137 104 R CA 1.717 57.720 56.100 -0.163 0.000 0.951 104 R CB -0.274 29.913 30.300 -0.189 0.000 0.851 104 R HN 0.355 nan 8.270 nan 0.000 0.434 105 A N 0.164 122.993 122.820 0.016 0.000 1.902 105 A HA -0.106 4.215 4.320 0.003 0.000 0.217 105 A C 2.283 179.899 177.584 0.053 0.000 1.181 105 A CA 1.603 53.661 52.037 0.035 0.000 0.623 105 A CB -0.509 18.502 19.000 0.019 0.000 0.818 105 A HN 0.243 nan 8.150 nan 0.000 0.443 106 V N -0.060 119.890 119.914 0.061 0.000 2.343 106 V HA -0.188 3.934 4.120 0.003 0.000 0.247 106 V C 2.811 179.023 176.094 0.197 0.000 1.051 106 V CA 1.947 64.329 62.300 0.137 0.000 1.036 106 V CB -1.483 30.382 31.823 0.069 0.000 0.654 106 V HN 0.612 nan 8.190 nan 0.000 0.451 107 G N 0.278 109.195 108.800 0.195 0.000 2.421 107 G HA2 -0.208 3.754 3.960 0.003 0.000 0.216 107 G HA3 -0.208 3.754 3.960 0.003 0.000 0.216 107 G C 1.467 176.437 174.900 0.116 0.000 1.171 107 G CA 0.983 46.228 45.100 0.242 0.000 0.775 107 G HN 0.357 nan 8.290 nan 0.000 0.543 108 I N 1.911 122.563 120.570 0.136 0.000 2.142 108 I HA -0.124 4.048 4.170 0.003 0.000 0.240 108 I C 2.311 178.396 176.117 -0.054 0.000 1.078 108 I CA 0.973 62.290 61.300 0.029 0.000 1.343 108 I CB -1.239 36.796 38.000 0.057 0.000 1.046 108 I HN 0.111 nan 8.210 nan 0.000 0.405 109 N N 0.277 118.924 118.700 -0.088 0.000 2.223 109 N HA -0.179 4.563 4.740 0.003 0.000 0.185 109 N C 1.690 176.949 175.510 -0.418 0.000 1.016 109 N CA 1.219 54.124 53.050 -0.242 0.000 0.863 109 N CB -0.433 37.877 38.487 -0.295 0.000 0.983 109 N HN 0.560 nan 8.380 nan 0.000 0.429 110 H N -1.405 117.607 119.070 -0.097 0.000 2.622 110 H HA 0.310 4.868 4.556 0.003 0.000 0.269 110 H C 0.952 176.159 175.328 -0.203 0.000 0.977 110 H CA 0.414 56.364 56.048 -0.163 0.000 1.179 110 H CB 0.386 30.011 29.762 -0.229 0.000 1.458 110 H HN 0.201 nan 8.280 nan 0.000 0.531 111 G N 1.267 110.011 108.800 -0.094 0.000 2.246 111 G HA2 -0.253 3.709 3.960 0.003 0.000 0.273 111 G HA3 -0.253 3.709 3.960 0.003 0.000 0.273 111 G C 0.172 174.974 174.900 -0.164 0.000 1.055 111 G CA 0.430 45.454 45.100 -0.128 0.000 0.851 111 G HN 0.450 nan 8.290 nan 0.000 0.500 112 V N -2.213 117.598 119.914 -0.171 0.000 2.881 112 V HA 0.946 5.068 4.120 0.003 0.000 0.316 112 V C 0.783 176.833 176.094 -0.072 0.000 1.070 112 V CA -0.307 61.890 62.300 -0.172 0.000 0.976 112 V CB 1.658 33.242 31.823 -0.397 0.000 1.038 112 V HN 1.397 nan 8.190 nan 0.000 0.446 113 S N 1.487 117.197 115.700 0.017 0.000 2.585 113 S HA 0.350 4.822 4.470 0.003 0.000 0.273 113 S C 0.573 175.238 174.600 0.108 0.000 1.339 113 S CA -0.230 57.947 58.200 -0.038 0.000 1.028 113 S CB 0.358 63.569 63.200 0.020 0.000 0.906 113 S HN 0.582 nan 8.310 nan 0.000 0.528 114 F N 1.929 121.923 119.950 0.074 0.000 2.171 114 F HA 0.126 4.655 4.527 0.003 0.000 0.300 114 F C 2.624 178.475 175.800 0.085 0.000 1.090 114 F CA 0.883 58.924 58.000 0.069 0.000 1.293 114 F CB -1.513 37.511 39.000 0.039 0.000 1.013 114 F HN 0.812 nan 8.300 nan 0.000 0.486 115 G N -0.402 108.552 108.800 0.255 0.000 2.418 115 G HA2 -0.220 3.742 3.960 0.003 0.000 0.217 115 G HA3 -0.220 3.742 3.960 0.003 0.000 0.217 115 G C 1.419 176.383 174.900 0.107 0.000 1.158 115 G CA 0.988 46.178 45.100 0.150 0.000 0.771 115 G HN 0.217 nan 8.290 nan 0.000 0.545 116 D N 0.037 120.517 120.400 0.132 0.000 2.117 116 D HA -0.075 4.567 4.640 0.003 0.000 0.198 116 D C 2.381 178.854 176.300 0.288 0.000 0.982 116 D CA 0.428 54.538 54.000 0.185 0.000 0.828 116 D CB -0.337 40.650 40.800 0.310 0.000 0.967 116 D HN 0.219 nan 8.370 nan 0.000 0.464 117 L N 0.808 122.258 121.223 0.378 0.000 2.046 117 L HA -0.098 4.244 4.340 0.003 0.000 0.208 117 L C 2.069 179.065 176.870 0.209 0.000 1.077 117 L CA 1.340 56.401 54.840 0.368 0.000 0.747 117 L CB -0.436 41.819 42.059 0.327 0.000 0.896 117 L HN 0.004 nan 8.230 nan 0.000 0.432 118 I N -0.971 119.692 120.570 0.156 0.000 2.252 118 I HA -0.264 3.908 4.170 0.003 0.000 0.245 118 I C 2.419 178.586 176.117 0.082 0.000 1.102 118 I CA 0.794 62.148 61.300 0.089 0.000 1.385 118 I CB -0.383 37.670 38.000 0.089 0.000 1.064 118 I HN 0.358 nan 8.210 nan 0.000 0.414 119 Q N -0.038 119.829 119.800 0.111 0.000 2.079 119 Q HA -0.196 4.146 4.340 0.003 0.000 0.200 119 Q C 2.158 178.188 176.000 0.050 0.000 0.974 119 Q CA 1.647 57.514 55.803 0.108 0.000 0.840 119 Q CB -0.556 28.274 28.738 0.153 0.000 0.898 119 Q HN 0.445 nan 8.270 nan 0.000 0.430 120 F N 1.279 121.086 119.950 -0.238 0.000 2.113 120 F HA -0.115 4.414 4.527 0.003 0.000 0.297 120 F C 2.173 177.786 175.800 -0.313 0.000 1.103 120 F CA 1.383 58.959 58.000 -0.707 0.000 1.248 120 F CB -0.383 38.021 39.000 -0.993 0.000 0.999 120 F HN 0.044 nan 8.300 nan 0.000 0.475 121 A N -0.975 121.789 122.820 -0.093 0.000 2.015 121 A HA -0.120 4.202 4.320 0.003 0.000 0.219 121 A C 2.150 179.724 177.584 -0.018 0.000 1.163 121 A CA 2.022 54.022 52.037 -0.063 0.000 0.646 121 A CB -1.288 17.679 19.000 -0.055 0.000 0.806 121 A HN 0.437 nan 8.150 nan 0.000 0.448 122 T N 0.127 114.654 114.554 -0.045 0.000 2.737 122 T HA 0.032 4.384 4.350 0.003 0.000 0.265 122 T C 2.293 176.916 174.700 -0.128 0.000 1.038 122 T CA 1.447 63.529 62.100 -0.030 0.000 1.144 122 T CB -0.410 68.455 68.868 -0.004 0.000 0.866 122 T HN 0.578 nan 8.240 nan 0.000 0.434 123 A N 0.984 123.675 122.820 -0.215 0.000 1.902 123 A HA -0.061 4.260 4.320 0.003 0.000 0.217 123 A C 2.568 179.952 177.584 -0.334 0.000 1.181 123 A CA 1.439 53.318 52.037 -0.264 0.000 0.623 123 A CB -1.023 17.801 19.000 -0.292 0.000 0.818 123 A HN 0.352 nan 8.150 nan 0.000 0.443 124 V N -0.166 119.467 119.914 -0.469 0.000 2.358 124 V HA -0.140 3.982 4.120 0.003 0.000 0.246 124 V C 2.825 178.711 176.094 -0.346 0.000 1.047 124 V CA 1.840 63.895 62.300 -0.409 0.000 1.035 124 V CB -1.451 30.084 31.823 -0.481 0.000 0.658 124 V HN 0.610 nan 8.190 nan 0.000 0.452 125 G N -0.712 107.885 108.800 -0.338 0.000 2.440 125 G HA2 -0.278 3.684 3.960 0.003 0.000 0.218 125 G HA3 -0.278 3.684 3.960 0.003 0.000 0.218 125 G C 1.626 176.279 174.900 -0.411 0.000 1.154 125 G CA 1.044 45.764 45.100 -0.633 0.000 0.767 125 G HN 0.401 nan 8.290 nan 0.000 0.552 126 M N 1.603 121.042 119.600 -0.268 0.000 2.229 126 M HA -0.081 4.401 4.480 0.003 0.000 0.264 126 M C 2.914 179.077 176.300 -0.228 0.000 1.063 126 M CA 1.502 56.657 55.300 -0.242 0.000 1.114 126 M CB -0.207 32.253 32.600 -0.233 0.000 1.387 126 M HN 0.443 nan 8.290 nan 0.000 0.420 127 S N 0.029 115.595 115.700 -0.224 0.000 2.469 127 S HA -0.116 4.356 4.470 0.003 0.000 0.238 127 S C 1.087 175.592 174.600 -0.160 0.000 0.998 127 S CA 1.315 59.411 58.200 -0.172 0.000 0.957 127 S CB -0.887 62.217 63.200 -0.160 0.000 0.764 127 S HN 0.588 nan 8.310 nan 0.000 0.514 128 N N -0.126 118.447 118.700 -0.212 0.000 2.467 128 N HA 0.159 4.901 4.740 0.003 0.000 0.184 128 N C -0.624 174.806 175.510 -0.133 0.000 1.106 128 N CA 0.164 53.105 53.050 -0.180 0.000 0.892 128 N CB 0.100 38.428 38.487 -0.264 0.000 0.969 128 N HN 0.347 nan 8.380 nan 0.000 0.454 129 c N 2.272 120.795 118.600 -0.128 0.000 2.264 129 c HA 0.369 4.940 4.570 0.003 0.000 0.324 129 c C -2.238 171.831 174.090 -0.036 0.000 1.267 129 c CA -1.997 54.286 56.329 -0.077 0.000 1.618 129 c CB 0.788 43.250 42.510 -0.079 0.000 2.278 129 c HN 0.157 nan 8.230 nan 0.000 0.499 130 P HA 0.191 nan 4.420 nan 0.000 0.261 130 P C 0.992 178.325 177.300 0.055 0.000 1.173 130 P CA 1.873 64.979 63.100 0.011 0.000 0.760 130 P CB 0.259 31.963 31.700 0.007 0.000 0.783 131 G N 1.674 110.511 108.800 0.062 0.000 2.213 131 G HA2 -0.232 3.730 3.960 0.003 0.000 0.236 131 G HA3 -0.232 3.730 3.960 0.003 0.000 0.236 131 G C 0.391 175.414 174.900 0.204 0.000 0.991 131 G CA -0.065 45.109 45.100 0.125 0.000 0.629 131 G HN 0.577 nan 8.290 nan 0.000 0.517 132 S N 3.208 118.952 115.700 0.073 0.000 2.562 132 S HA 0.497 4.969 4.470 0.003 0.000 0.281 132 S C -1.201 173.360 174.600 -0.064 0.000 1.333 132 S CA -0.138 57.987 58.200 -0.124 0.000 1.052 132 S CB 1.453 64.496 63.200 -0.262 0.000 0.884 132 S HN 0.540 nan 8.310 nan 0.000 0.506 133 P HA 0.246 nan 4.420 nan 0.000 0.276 133 P C -0.939 176.327 177.300 -0.056 0.000 1.261 133 P CA -0.625 62.468 63.100 -0.011 0.000 0.800 133 P CB 0.634 32.368 31.700 0.055 0.000 1.066 134 R N 0.876 121.355 120.500 -0.034 0.000 2.210 134 R HA 0.321 4.663 4.340 0.003 0.000 0.338 134 R C -0.221 176.051 176.300 -0.046 0.000 1.062 134 R CA -0.844 55.227 56.100 -0.048 0.000 0.902 134 R CB -0.008 30.276 30.300 -0.027 0.000 1.050 134 R HN 0.354 nan 8.270 nan 0.000 0.461 135 L N 2.426 123.607 121.223 -0.069 0.000 2.417 135 L HA 0.084 4.426 4.340 0.003 0.000 0.268 135 L C 0.914 177.765 176.870 -0.033 0.000 1.158 135 L CA 0.293 55.093 54.840 -0.066 0.000 0.819 135 L CB 0.604 42.607 42.059 -0.092 0.000 1.112 135 L HN 0.529 nan 8.230 nan 0.000 0.458 136 E N 1.852 122.034 120.200 -0.030 0.000 2.415 136 E HA 0.056 4.407 4.350 0.003 0.000 0.262 136 E C -1.502 175.121 176.600 0.039 0.000 1.038 136 E CA -0.111 56.281 56.400 -0.013 0.000 0.921 136 E CB 0.503 30.178 29.700 -0.041 0.000 0.950 136 E HN 0.359 nan 8.360 nan 0.000 0.438 137 F N 5.509 125.386 119.950 -0.122 0.000 2.562 137 F HA 0.369 4.898 4.527 0.003 0.000 0.319 137 F C -2.020 173.670 175.800 -0.184 0.000 1.154 137 F CA -1.028 56.876 58.000 -0.160 0.000 0.931 137 F CB 0.814 39.723 39.000 -0.152 0.000 1.198 137 F HN 0.302 nan 8.300 nan 0.000 0.444 138 L N 4.611 125.238 121.223 -0.995 0.000 2.334 138 L HA 0.658 5.000 4.340 0.003 0.000 0.276 138 L C 0.084 176.243 176.870 -1.185 0.000 1.014 138 L CA -0.486 53.828 54.840 -0.877 0.000 0.815 138 L CB 1.833 43.624 42.059 -0.447 0.000 1.268 138 L HN 0.712 nan 8.230 nan 0.000 0.428 139 T N 0.285 114.339 114.554 -0.833 0.000 2.924 139 T HA 0.682 5.034 4.350 0.003 0.000 0.291 139 T C 0.433 174.989 174.700 -0.240 0.000 1.045 139 T CA 0.295 62.078 62.100 -0.529 0.000 1.015 139 T CB 1.494 70.186 68.868 -0.295 0.000 1.103 139 T HN 0.895 nan 8.240 nan 0.000 0.496 140 G N 2.163 110.894 108.800 -0.115 0.000 2.227 140 G HA2 -0.127 3.835 3.960 0.003 0.000 0.168 140 G HA3 -0.127 3.835 3.960 0.003 0.000 0.168 140 G C 0.023 174.861 174.900 -0.104 0.000 1.006 140 G CA -0.494 44.562 45.100 -0.074 0.000 0.684 140 G HN 0.825 nan 8.290 nan 0.000 0.489 141 R N 1.356 121.720 120.500 -0.227 0.000 2.489 141 R HA 0.432 4.774 4.340 0.003 0.000 0.287 141 R C 0.995 177.272 176.300 -0.038 0.000 1.053 141 R CA 0.622 56.505 56.100 -0.361 0.000 1.036 141 R CB 0.847 30.697 30.300 -0.750 0.000 0.966 141 R HN 0.249 nan 8.270 nan 0.000 0.432 142 S N 1.318 117.113 115.700 0.160 0.000 2.563 142 S HA -0.087 4.385 4.470 0.003 0.000 0.284 142 S C 1.108 175.786 174.600 0.130 0.000 1.331 142 S CA -0.311 57.979 58.200 0.149 0.000 1.047 142 S CB 0.499 63.816 63.200 0.194 0.000 0.859 142 S HN 0.660 nan 8.310 nan 0.000 0.514 143 N N 2.448 121.181 118.700 0.055 0.000 2.463 143 N HA 0.041 4.783 4.740 0.003 0.000 0.181 143 N C 0.198 175.740 175.510 0.054 0.000 1.078 143 N CA 0.305 53.358 53.050 0.005 0.000 0.902 143 N CB 0.081 38.499 38.487 -0.114 0.000 0.970 143 N HN 0.390 nan 8.380 nan 0.000 0.451 144 S N -0.287 115.468 115.700 0.091 0.000 2.505 144 S HA 0.423 4.895 4.470 0.003 0.000 0.276 144 S C -0.500 174.207 174.600 0.179 0.000 1.274 144 S CA -0.480 57.786 58.200 0.111 0.000 1.053 144 S CB 0.079 63.331 63.200 0.086 0.000 0.919 144 S HN 0.422 nan 8.310 nan 0.000 0.490 145 S N 3.896 119.735 115.700 0.232 0.000 2.607 145 S HA 0.618 5.089 4.470 0.003 0.000 0.273 145 S C -1.373 173.425 174.600 0.330 0.000 1.148 145 S CA -1.067 57.314 58.200 0.301 0.000 0.833 145 S CB 1.372 64.790 63.200 0.364 0.000 1.130 145 S HN 0.677 nan 8.310 nan 0.000 0.470 146 Q N 0.330 120.241 119.800 0.185 0.000 2.297 146 Q HA 0.593 4.935 4.340 0.003 0.000 0.268 146 Q C -2.808 173.147 176.000 -0.074 0.000 1.045 146 Q CA -2.420 53.303 55.803 -0.134 0.000 0.861 146 Q CB 1.551 30.021 28.738 -0.446 0.000 1.344 146 Q HN 0.419 nan 8.270 nan 0.000 0.452 147 P HA -0.047 nan 4.420 nan 0.000 0.268 147 P C -0.759 176.691 177.300 0.249 0.000 1.205 147 P CA 0.003 63.062 63.100 -0.067 0.000 0.771 147 P CB 0.776 32.396 31.700 -0.134 0.000 0.858 148 S N 3.717 119.587 115.700 0.284 0.000 2.562 148 S HA 0.217 4.689 4.470 0.003 0.000 0.281 148 S C -2.161 172.629 174.600 0.316 0.000 1.333 148 S CA -1.031 57.348 58.200 0.299 0.000 1.052 148 S CB -0.609 62.780 63.200 0.315 0.000 0.884 148 S HN 0.203 nan 8.310 nan 0.000 0.506 149 P HA 0.226 nan 4.420 nan 0.000 0.269 149 P C -2.264 175.002 177.300 -0.057 0.000 1.215 149 P CA -1.031 62.116 63.100 0.078 0.000 0.780 149 P CB 0.033 31.723 31.700 -0.017 0.000 0.898 150 P HA -0.002 nan 4.420 nan 0.000 0.275 150 P C -0.376 176.653 177.300 -0.453 0.000 1.266 150 P CA -0.013 62.639 63.100 -0.746 0.000 0.793 150 P CB 0.280 31.633 31.700 -0.579 0.000 1.074 151 S N -1.657 113.735 115.700 -0.513 0.000 3.521 151 S HA -0.146 4.326 4.470 0.003 0.000 0.328 151 S C 0.843 175.328 174.600 -0.192 0.000 1.165 151 S CA 0.775 58.805 58.200 -0.282 0.000 0.941 151 S CB -2.319 60.769 63.200 -0.187 0.000 0.951 151 S HN 0.500 nan 8.310 nan 0.000 0.539 152 L N -0.469 120.632 121.223 -0.203 0.000 2.640 152 L HA 0.372 4.714 4.340 0.003 0.000 0.230 152 L C 0.575 177.375 176.870 -0.116 0.000 1.123 152 L CA 0.341 55.111 54.840 -0.118 0.000 0.900 152 L CB 0.080 42.087 42.059 -0.087 0.000 1.146 152 L HN 0.377 nan 8.230 nan 0.000 0.484 153 I N 1.188 121.657 120.570 -0.170 0.000 2.331 153 I HA 0.257 4.428 4.170 0.003 0.000 0.292 153 I C -1.957 174.113 176.117 -0.077 0.000 0.998 153 I CA -1.933 59.234 61.300 -0.222 0.000 1.267 153 I CB 1.038 38.795 38.000 -0.406 0.000 1.386 153 I HN -0.191 nan 8.210 nan 0.000 0.476 154 P HA 0.155 nan 4.420 nan 0.000 0.268 154 P C -0.066 177.333 177.300 0.165 0.000 1.205 154 P CA -0.145 63.039 63.100 0.140 0.000 0.771 154 P CB 0.636 32.482 31.700 0.244 0.000 0.858 155 G N 2.356 111.251 108.800 0.158 0.000 2.473 155 G HA2 0.450 4.412 3.960 0.003 0.000 0.321 155 G HA3 0.450 4.412 3.960 0.003 0.000 0.321 155 G C -1.952 173.068 174.900 0.200 0.000 1.200 155 G CA -1.362 43.859 45.100 0.202 0.000 0.963 155 G HN 0.249 nan 8.290 nan 0.000 0.483 156 P HA -0.008 nan 4.420 nan 0.000 0.226 156 P C 1.337 178.636 177.300 -0.000 0.000 1.153 156 P CA 1.119 64.296 63.100 0.128 0.000 0.777 156 P CB 0.354 32.141 31.700 0.144 0.000 0.794 157 G N -0.916 107.879 108.800 -0.008 0.000 3.088 157 G HA2 0.017 3.978 3.960 0.003 0.000 0.217 157 G HA3 0.017 3.978 3.960 0.003 0.000 0.217 157 G C 0.483 175.399 174.900 0.027 0.000 1.159 157 G CA -0.320 44.739 45.100 -0.067 0.000 0.760 157 G HN 0.315 nan 8.290 nan 0.000 0.550 158 N N 1.078 119.817 118.700 0.065 0.000 2.503 158 N HA 0.307 5.049 4.740 0.003 0.000 0.267 158 N C 0.572 176.105 175.510 0.039 0.000 1.214 158 N CA -0.024 53.063 53.050 0.062 0.000 0.959 158 N CB 0.758 39.292 38.487 0.079 0.000 1.142 158 N HN 0.170 nan 8.380 nan 0.000 0.455 159 T N -1.980 112.593 114.554 0.032 0.000 2.813 159 T HA 0.076 4.428 4.350 0.003 0.000 0.297 159 T C 1.498 176.215 174.700 0.029 0.000 1.036 159 T CA -0.876 61.235 62.100 0.019 0.000 1.044 159 T CB 0.800 69.677 68.868 0.015 0.000 0.993 159 T HN 0.124 nan 8.240 nan 0.000 0.535 160 V N 1.682 121.607 119.914 0.018 0.000 2.343 160 V HA -0.177 3.945 4.120 0.003 0.000 0.247 160 V C 3.000 179.118 176.094 0.039 0.000 1.051 160 V CA 2.454 64.771 62.300 0.028 0.000 1.036 160 V CB -1.406 30.422 31.823 0.009 0.000 0.654 160 V HN 1.109 nan 8.190 nan 0.000 0.451 161 T N 0.471 115.043 114.554 0.030 0.000 2.684 161 T HA -0.211 4.141 4.350 0.003 0.000 0.267 161 T C 2.075 176.800 174.700 0.043 0.000 1.036 161 T CA 1.723 63.843 62.100 0.034 0.000 1.148 161 T CB -0.470 68.412 68.868 0.024 0.000 0.863 161 T HN 0.587 nan 8.240 nan 0.000 0.436 162 A N 1.040 123.885 122.820 0.042 0.000 1.908 162 A HA -0.046 4.275 4.320 0.003 0.000 0.218 162 A C 2.308 179.932 177.584 0.066 0.000 1.181 162 A CA 1.328 53.393 52.037 0.047 0.000 0.627 162 A CB -0.789 18.238 19.000 0.045 0.000 0.818 162 A HN 0.534 nan 8.150 nan 0.000 0.445 163 I N -0.418 120.199 120.570 0.078 0.000 2.202 163 I HA -0.242 3.930 4.170 0.003 0.000 0.242 163 I C 2.372 178.557 176.117 0.112 0.000 1.091 163 I CA 1.084 62.447 61.300 0.105 0.000 1.368 163 I CB -0.344 37.722 38.000 0.110 0.000 1.058 163 I HN 0.285 nan 8.210 nan 0.000 0.410 164 L N 0.249 121.530 121.223 0.097 0.000 2.083 164 L HA -0.233 4.109 4.340 0.003 0.000 0.209 164 L C 2.125 179.055 176.870 0.099 0.000 1.083 164 L CA 1.230 56.132 54.840 0.102 0.000 0.752 164 L CB -0.712 41.397 42.059 0.083 0.000 0.899 164 L HN 0.275 nan 8.230 nan 0.000 0.433 165 D N -0.310 120.137 120.400 0.077 0.000 2.117 165 D HA -0.183 4.459 4.640 0.003 0.000 0.198 165 D C 2.221 178.567 176.300 0.076 0.000 0.982 165 D CA 0.954 54.993 54.000 0.065 0.000 0.828 165 D CB -0.079 40.747 40.800 0.044 0.000 0.967 165 D HN 0.065 nan 8.370 nan 0.000 0.464 166 R N 0.318 120.870 120.500 0.086 0.000 2.073 166 R HA -0.032 4.310 4.340 0.003 0.000 0.234 166 R C 2.030 178.423 176.300 0.154 0.000 1.134 166 R CA 1.189 57.346 56.100 0.095 0.000 0.952 166 R CB -0.397 29.957 30.300 0.091 0.000 0.850 166 R HN 0.053 nan 8.270 nan 0.000 0.433 167 M N -0.597 119.123 119.600 0.199 0.000 2.175 167 M HA 0.073 4.555 4.480 0.003 0.000 0.264 167 M C 2.175 178.662 176.300 0.313 0.000 1.063 167 M CA 1.703 57.190 55.300 0.310 0.000 1.119 167 M CB -1.273 31.492 32.600 0.274 0.000 1.377 167 M HN 0.415 nan 8.290 nan 0.000 0.415 168 G N 0.047 108.965 108.800 0.196 0.000 2.408 168 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 168 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 168 G C 1.228 176.183 174.900 0.091 0.000 1.150 168 G CA 1.226 46.410 45.100 0.139 0.000 0.776 168 G HN 0.462 nan 8.290 nan 0.000 0.542 169 D N 1.139 121.587 120.400 0.081 0.000 2.117 169 D HA -0.008 4.634 4.640 0.003 0.000 0.197 169 D C 2.633 178.959 176.300 0.044 0.000 0.987 169 D CA 1.472 55.491 54.000 0.031 0.000 0.829 169 D CB -0.428 40.375 40.800 0.005 0.000 0.961 169 D HN 0.217 nan 8.370 nan 0.000 0.460 170 A N -1.005 121.897 122.820 0.137 0.000 2.070 170 A HA 0.282 4.604 4.320 0.003 0.000 0.220 170 A C 1.968 179.601 177.584 0.081 0.000 1.159 170 A CA 1.783 53.962 52.037 0.237 0.000 0.656 170 A CB -0.442 18.805 19.000 0.411 0.000 0.800 170 A HN 0.638 nan 8.150 nan 0.000 0.453 171 G N -3.356 105.412 108.800 -0.053 0.000 2.273 171 G HA2 -0.051 3.911 3.960 0.003 0.000 0.162 171 G HA3 -0.051 3.911 3.960 0.003 0.000 0.162 171 G C -0.143 174.524 174.900 -0.389 0.000 1.006 171 G CA -0.275 44.679 45.100 -0.244 0.000 0.704 171 G HN 0.255 nan 8.290 nan 0.000 0.487 172 F N 2.709 122.717 119.950 0.096 0.000 2.404 172 F HA 0.663 5.192 4.527 0.003 0.000 0.339 172 F C 1.163 177.006 175.800 0.072 0.000 1.105 172 F CA -0.292 57.757 58.000 0.082 0.000 1.087 172 F CB 1.723 40.781 39.000 0.096 0.000 1.143 172 F HN 0.188 nan 8.300 nan 0.000 0.491 173 S N 2.427 118.267 115.700 0.233 0.000 2.614 173 S HA 0.324 4.795 4.470 0.003 0.000 0.265 173 S C -2.031 172.669 174.600 0.167 0.000 1.303 173 S CA -1.076 57.218 58.200 0.155 0.000 1.000 173 S CB 1.336 64.603 63.200 0.113 0.000 0.935 173 S HN 0.370 nan 8.310 nan 0.000 0.551 174 P HA -0.096 nan 4.420 nan 0.000 0.216 174 P C 0.683 178.059 177.300 0.126 0.000 1.150 174 P CA 1.309 64.483 63.100 0.123 0.000 0.843 174 P CB -0.054 31.705 31.700 0.099 0.000 0.787 175 D N -0.662 119.804 120.400 0.110 0.000 2.117 175 D HA -0.146 4.495 4.640 0.003 0.000 0.197 175 D C 1.860 178.221 176.300 0.102 0.000 0.987 175 D CA 1.111 55.169 54.000 0.097 0.000 0.829 175 D CB -0.494 40.350 40.800 0.073 0.000 0.961 175 D HN 0.326 nan 8.370 nan 0.000 0.460 176 E N 0.034 120.313 120.200 0.131 0.000 2.150 176 E HA -0.085 4.266 4.350 0.003 0.000 0.193 176 E C 2.215 178.851 176.600 0.060 0.000 0.985 176 E CA 0.295 56.778 56.400 0.139 0.000 0.814 176 E CB 0.233 30.107 29.700 0.291 0.000 0.752 176 E HN 0.081 nan 8.360 nan 0.000 0.466 177 V N 0.806 120.767 119.914 0.079 0.000 2.295 177 V HA -0.239 3.883 4.120 0.003 0.000 0.246 177 V C 2.311 178.441 176.094 0.060 0.000 1.049 177 V CA 1.354 63.668 62.300 0.023 0.000 1.024 177 V CB -0.364 31.516 31.823 0.094 0.000 0.648 177 V HN 0.143 nan 8.190 nan 0.000 0.447 178 V N 0.352 120.349 119.914 0.138 0.000 2.343 178 V HA -0.258 3.864 4.120 0.003 0.000 0.247 178 V C 2.278 178.437 176.094 0.108 0.000 1.051 178 V CA 2.178 64.589 62.300 0.184 0.000 1.036 178 V CB -0.766 31.185 31.823 0.213 0.000 0.654 178 V HN 0.561 nan 8.190 nan 0.000 0.451 179 D N -0.054 120.392 120.400 0.077 0.000 2.117 179 D HA -0.135 4.507 4.640 0.003 0.000 0.197 179 D C 1.975 178.379 176.300 0.174 0.000 0.987 179 D CA 0.941 55.005 54.000 0.105 0.000 0.829 179 D CB -0.309 40.542 40.800 0.085 0.000 0.961 179 D HN 0.231 nan 8.370 nan 0.000 0.460 180 L N 0.477 121.727 121.223 0.046 0.000 2.131 180 L HA -0.095 4.247 4.340 0.003 0.000 0.210 180 L C 1.868 178.721 176.870 -0.028 0.000 1.092 180 L CA 0.889 55.722 54.840 -0.013 0.000 0.759 180 L CB -0.644 41.243 42.059 -0.288 0.000 0.903 180 L HN 0.073 nan 8.230 nan 0.000 0.435 181 L N -0.592 120.564 121.223 -0.113 0.000 2.622 181 L HA 0.041 4.383 4.340 0.003 0.000 0.233 181 L C 2.365 179.018 176.870 -0.362 0.000 1.156 181 L CA 1.097 55.752 54.840 -0.309 0.000 0.866 181 L CB -1.541 40.412 42.059 -0.177 0.000 0.980 181 L HN 0.239 nan 8.230 nan 0.000 0.448 182 A N -0.579 122.176 122.820 -0.109 0.000 2.070 182 A HA -0.121 4.201 4.320 0.003 0.000 0.220 182 A C 2.436 179.816 177.584 -0.339 0.000 1.159 182 A CA 1.298 53.203 52.037 -0.220 0.000 0.656 182 A CB -0.455 18.483 19.000 -0.103 0.000 0.800 182 A HN 0.399 nan 8.150 nan 0.000 0.453 183 A N -1.159 121.513 122.820 -0.246 0.000 2.125 183 A HA -0.176 4.145 4.320 0.003 0.000 0.219 183 A C 1.703 179.194 177.584 -0.155 0.000 1.156 183 A CA 1.292 53.248 52.037 -0.135 0.000 0.671 183 A CB -1.000 18.005 19.000 0.008 0.000 0.794 183 A HN 0.779 nan 8.150 nan 0.000 0.459 184 H N -1.409 117.271 119.070 -0.650 0.000 2.556 184 H HA 0.037 4.595 4.556 0.003 0.000 0.268 184 H C 1.984 176.834 175.328 -0.797 0.000 0.996 184 H CA 0.457 55.981 56.048 -0.872 0.000 1.157 184 H CB 0.291 29.144 29.762 -1.515 0.000 1.355 184 H HN 0.558 nan 8.280 nan 0.000 0.597 185 S N 0.513 115.932 115.700 -0.468 0.000 2.522 185 S HA -0.031 4.441 4.470 0.003 0.000 0.227 185 S C 0.657 175.190 174.600 -0.111 0.000 0.986 185 S CA 0.301 58.360 58.200 -0.234 0.000 0.929 185 S CB 0.118 63.128 63.200 -0.316 0.000 0.769 185 S HN 0.131 nan 8.310 nan 0.000 0.529 186 L N 1.853 123.020 121.223 -0.094 0.000 2.732 186 L HA 0.663 5.004 4.340 0.003 0.000 0.246 186 L C -0.223 176.590 176.870 -0.096 0.000 1.407 186 L CA -0.179 54.631 54.840 -0.051 0.000 0.861 186 L CB 0.110 42.168 42.059 -0.002 0.000 1.161 186 L HN 0.200 nan 8.230 nan 0.000 0.510 187 A N 0.049 122.789 122.820 -0.133 0.000 2.594 187 A HA 0.933 5.254 4.320 0.003 0.000 0.295 187 A C -0.497 176.981 177.584 -0.177 0.000 1.071 187 A CA -0.006 51.919 52.037 -0.188 0.000 0.685 187 A CB 1.888 20.689 19.000 -0.332 0.000 1.285 187 A HN 0.308 nan 8.150 nan 0.000 0.405 188 S N -0.020 115.556 115.700 -0.207 0.000 2.720 188 S HA 0.797 5.269 4.470 0.003 0.000 0.287 188 S C -0.985 173.440 174.600 -0.291 0.000 1.168 188 S CA -0.472 57.598 58.200 -0.218 0.000 0.832 188 S CB 1.531 64.600 63.200 -0.219 0.000 1.166 188 S HN 1.647 nan 8.310 nan 0.000 0.493 189 Q N -0.412 119.162 119.800 -0.376 0.000 2.387 189 Q HA 0.728 5.069 4.340 0.003 0.000 0.273 189 Q C -0.407 175.346 176.000 -0.412 0.000 1.089 189 Q CA -0.645 54.899 55.803 -0.431 0.000 0.824 189 Q CB 1.693 29.989 28.738 -0.737 0.000 1.367 189 Q HN 0.748 nan 8.270 nan 0.000 0.443 190 E N 1.007 121.022 120.200 -0.308 0.000 2.444 190 E HA 0.186 4.537 4.350 0.003 0.000 0.209 190 E C 0.815 177.402 176.600 -0.023 0.000 0.806 190 E CA 0.487 56.739 56.400 -0.248 0.000 1.240 190 E CB 0.813 30.372 29.700 -0.234 0.000 1.238 190 E HN 0.862 nan 8.360 nan 0.000 0.591 191 G N 0.277 109.056 108.800 -0.036 0.000 3.044 191 G HA2 0.036 3.998 3.960 0.003 0.000 0.223 191 G HA3 0.036 3.998 3.960 0.003 0.000 0.223 191 G C 1.179 176.108 174.900 0.048 0.000 1.123 191 G CA -0.066 45.054 45.100 0.033 0.000 0.765 191 G HN -0.048 nan 8.290 nan 0.000 0.546 192 L N 0.123 121.344 121.223 -0.003 0.000 2.162 192 L HA 0.291 4.633 4.340 0.003 0.000 0.205 192 L C 0.820 177.779 176.870 0.148 0.000 1.086 192 L CA 0.797 55.705 54.840 0.112 0.000 0.778 192 L CB -0.253 41.836 42.059 0.050 0.000 0.928 192 L HN 0.283 nan 8.230 nan 0.000 0.446 193 N N -1.452 117.282 118.700 0.057 0.000 2.653 193 N HA 0.044 4.786 4.740 0.003 0.000 0.261 193 N C 0.721 176.286 175.510 0.092 0.000 1.216 193 N CA 0.310 53.440 53.050 0.133 0.000 0.784 193 N CB 0.781 39.425 38.487 0.262 0.000 1.327 193 N HN -0.022 nan 8.380 nan 0.000 0.539 194 S N 0.956 116.721 115.700 0.107 0.000 2.474 194 S HA -0.105 4.367 4.470 0.003 0.000 0.235 194 S C 1.883 176.565 174.600 0.135 0.000 0.997 194 S CA 0.699 58.983 58.200 0.141 0.000 0.949 194 S CB 0.006 63.273 63.200 0.112 0.000 0.766 194 S HN 0.566 nan 8.310 nan 0.000 0.517 195 A N 2.058 124.944 122.820 0.110 0.000 2.067 195 A HA 0.236 4.558 4.320 0.003 0.000 0.219 195 A C 1.477 179.130 177.584 0.114 0.000 1.158 195 A CA 0.904 52.999 52.037 0.096 0.000 0.661 195 A CB -0.704 18.347 19.000 0.086 0.000 0.801 195 A HN 0.868 nan 8.150 nan 0.000 0.452 196 I N -4.608 116.042 120.570 0.134 0.000 2.954 196 I HA 0.442 4.614 4.170 0.003 0.000 0.312 196 I C -0.252 175.941 176.117 0.128 0.000 1.391 196 I CA -1.000 60.379 61.300 0.132 0.000 0.906 196 I CB 0.067 38.150 38.000 0.138 0.000 2.079 196 I HN 0.026 nan 8.210 nan 0.000 0.618 197 F N 4.303 124.251 119.950 -0.005 0.000 2.623 197 F HA 0.188 4.716 4.527 0.002 0.000 0.383 197 F C 1.503 177.284 175.800 -0.031 0.000 1.077 197 F CA 0.572 58.555 58.000 -0.028 0.000 1.268 197 F CB 0.243 39.233 39.000 -0.017 0.000 1.053 197 F HN 0.510 nan 8.300 nan 0.000 0.571 198 R N 1.861 122.029 120.500 -0.552 0.000 3.651 198 R HA -0.186 4.156 4.340 0.003 0.000 0.292 198 R C -0.229 175.962 176.300 -0.182 0.000 1.161 198 R CA 0.656 56.487 56.100 -0.448 0.000 0.787 198 R CB -2.320 27.710 30.300 -0.449 0.000 1.249 198 R HN 0.721 nan 8.270 nan 0.000 0.476 199 S N 0.548 116.175 115.700 -0.120 0.000 2.516 199 S HA 0.341 4.813 4.470 0.003 0.000 0.282 199 S C -1.924 172.664 174.600 -0.020 0.000 1.286 199 S CA -1.245 56.952 58.200 -0.007 0.000 1.066 199 S CB 1.053 64.309 63.200 0.093 0.000 0.884 199 S HN -0.041 nan 8.310 nan 0.000 0.491 200 P HA 0.172 nan 4.420 nan 0.000 0.272 200 P C 0.342 177.694 177.300 0.086 0.000 1.223 200 P CA -0.587 62.525 63.100 0.020 0.000 0.784 200 P CB 0.418 32.142 31.700 0.039 0.000 0.923 201 L N 0.665 121.922 121.223 0.058 0.000 2.446 201 L HA 0.157 4.499 4.340 0.003 0.000 0.219 201 L C 0.854 177.852 176.870 0.214 0.000 1.116 201 L CA 1.577 56.501 54.840 0.141 0.000 0.844 201 L CB -0.922 41.148 42.059 0.018 0.000 0.970 201 L HN 0.493 nan 8.230 nan 0.000 0.457 202 D N -4.037 116.461 120.400 0.164 0.000 2.610 202 D HA 0.124 4.766 4.640 0.003 0.000 0.271 202 D C 0.664 177.063 176.300 0.166 0.000 1.174 202 D CA 0.141 54.258 54.000 0.195 0.000 0.949 202 D CB 0.542 41.464 40.800 0.203 0.000 1.430 202 D HN -0.146 nan 8.370 nan 0.000 0.467 203 S N -1.572 114.242 115.700 0.189 0.000 2.607 203 S HA 0.062 4.534 4.470 0.003 0.000 0.224 203 S C 0.709 175.345 174.600 0.061 0.000 0.969 203 S CA 0.678 58.958 58.200 0.133 0.000 0.927 203 S CB -1.023 62.237 63.200 0.099 0.000 0.772 203 S HN 0.745 nan 8.310 nan 0.000 0.533 204 T N -1.036 113.548 114.554 0.050 0.000 3.410 204 T HA 0.428 4.780 4.350 0.003 0.000 0.328 204 T C -2.188 172.519 174.700 0.011 0.000 1.567 204 T CA -1.444 60.669 62.100 0.021 0.000 1.626 204 T CB 1.416 70.292 68.868 0.013 0.000 0.939 204 T HN 0.013 nan 8.240 nan 0.000 0.656 205 P HA -0.047 nan 4.420 nan 0.000 0.230 205 P C 0.728 178.016 177.300 -0.019 0.000 1.158 205 P CA 0.775 63.866 63.100 -0.016 0.000 0.769 205 P CB 0.258 31.944 31.700 -0.024 0.000 0.807 206 Q N -0.658 119.136 119.800 -0.011 0.000 2.198 206 Q HA 0.219 4.561 4.340 0.003 0.000 0.209 206 Q C -0.324 175.677 176.000 0.002 0.000 0.848 206 Q CA -0.024 55.771 55.803 -0.012 0.000 0.974 206 Q CB 1.152 29.880 28.738 -0.017 0.000 1.115 206 Q HN 0.071 nan 8.270 nan 0.000 0.494 207 V N 1.086 121.009 119.914 0.014 0.000 2.531 207 V HA 0.251 4.373 4.120 0.003 0.000 0.301 207 V C -0.943 175.186 176.094 0.058 0.000 1.034 207 V CA -0.858 61.461 62.300 0.032 0.000 0.865 207 V CB 1.515 33.345 31.823 0.012 0.000 0.995 207 V HN 0.149 nan 8.190 nan 0.000 0.424 208 F N 6.824 126.729 119.950 -0.075 0.000 2.464 208 F HA 0.531 5.060 4.527 0.003 0.000 0.353 208 F C 0.138 175.898 175.800 -0.067 0.000 1.191 208 F CA -0.375 57.563 58.000 -0.104 0.000 1.147 208 F CB -0.191 38.731 39.000 -0.130 0.000 1.294 208 F HN 0.766 nan 8.300 nan 0.000 0.583 209 D N 1.471 121.633 120.400 -0.397 0.000 2.752 209 D HA 0.188 4.830 4.640 0.003 0.000 0.313 209 D C 0.215 176.359 176.300 -0.260 0.000 1.225 209 D CA -0.672 53.161 54.000 -0.278 0.000 0.976 209 D CB 0.940 41.680 40.800 -0.100 0.000 1.443 209 D HN 0.059 nan 8.370 nan 0.000 0.515 210 T N -0.464 114.022 114.554 -0.113 0.000 3.118 210 T HA -0.050 4.302 4.350 0.003 0.000 0.260 210 T C 1.292 176.037 174.700 0.075 0.000 1.139 210 T CA 0.617 62.724 62.100 0.012 0.000 1.085 210 T CB -0.126 68.723 68.868 -0.031 0.000 0.934 210 T HN 0.232 nan 8.240 nan 0.000 0.518 211 Q N 0.380 120.204 119.800 0.040 0.000 2.197 211 Q HA -0.121 4.221 4.340 0.003 0.000 0.207 211 Q C 1.857 177.917 176.000 0.099 0.000 0.984 211 Q CA 1.221 57.072 55.803 0.080 0.000 0.869 211 Q CB -0.649 28.135 28.738 0.077 0.000 0.906 211 Q HN 0.638 nan 8.270 nan 0.000 0.426 212 F N 0.401 120.295 119.950 -0.093 0.000 2.126 212 F HA -0.266 4.263 4.527 0.003 0.000 0.299 212 F C 1.743 177.473 175.800 -0.116 0.000 1.096 212 F CA 1.322 59.226 58.000 -0.160 0.000 1.255 212 F CB -0.478 38.306 39.000 -0.361 0.000 0.997 212 F HN 0.000 nan 8.300 nan 0.000 0.479 213 Y N 0.171 120.289 120.300 -0.305 0.000 2.242 213 Y HA -0.114 4.438 4.550 0.003 0.000 0.291 213 Y C 2.407 178.306 175.900 -0.001 0.000 1.137 213 Y CA 1.568 59.449 58.100 -0.365 0.000 1.181 213 Y CB -0.667 37.527 38.460 -0.443 0.000 0.989 213 Y HN 0.080 nan 8.280 nan 0.000 0.527 214 I N -0.138 120.532 120.570 0.167 0.000 2.202 214 I HA -0.244 3.928 4.170 0.003 0.000 0.242 214 I C 1.950 178.137 176.117 0.116 0.000 1.091 214 I CA 1.550 62.969 61.300 0.198 0.000 1.368 214 I CB -0.328 37.779 38.000 0.180 0.000 1.058 214 I HN 0.209 nan 8.210 nan 0.000 0.410 215 E N 0.270 120.505 120.200 0.059 0.000 2.208 215 E HA -0.147 4.205 4.350 0.003 0.000 0.193 215 E C 2.031 178.575 176.600 -0.093 0.000 0.988 215 E CA 1.656 58.057 56.400 0.002 0.000 0.828 215 E CB -0.088 29.648 29.700 0.059 0.000 0.763 215 E HN 0.585 nan 8.360 nan 0.000 0.478 216 T N -0.360 114.123 114.554 -0.117 0.000 3.035 216 T HA -0.052 4.300 4.350 0.003 0.000 0.268 216 T C 1.638 176.264 174.700 -0.124 0.000 1.109 216 T CA 0.320 62.334 62.100 -0.143 0.000 1.119 216 T CB 0.046 68.799 68.868 -0.191 0.000 0.900 216 T HN -0.022 nan 8.240 nan 0.000 0.503 217 L N -0.123 121.072 121.223 -0.047 0.000 2.492 217 L HA 0.435 4.777 4.340 0.003 0.000 0.223 217 L C 0.559 177.359 176.870 -0.116 0.000 1.132 217 L CA 0.106 54.902 54.840 -0.074 0.000 0.850 217 L CB -1.001 41.086 42.059 0.047 0.000 0.966 217 L HN 0.266 nan 8.230 nan 0.000 0.454 218 L N 0.289 121.444 121.223 -0.113 0.000 2.452 218 L HA 0.087 4.429 4.340 0.003 0.000 0.267 218 L C 0.618 177.405 176.870 -0.139 0.000 1.188 218 L CA 0.121 54.888 54.840 -0.123 0.000 0.821 218 L CB 0.297 42.289 42.059 -0.112 0.000 1.102 218 L HN 0.173 nan 8.230 nan 0.000 0.470 219 K N 1.841 122.168 120.400 -0.121 0.000 2.451 219 K HA 0.287 4.609 4.320 0.003 0.000 0.280 219 K C 0.430 176.952 176.600 -0.129 0.000 1.020 219 K CA 0.000 56.218 56.287 -0.115 0.000 1.008 219 K CB -0.127 32.319 32.500 -0.090 0.000 0.917 219 K HN 0.792 nan 8.250 nan 0.000 0.478 220 G N 1.812 110.532 108.800 -0.133 0.000 2.356 220 G HA2 0.077 4.039 3.960 0.003 0.000 0.273 220 G HA3 0.077 4.039 3.960 0.003 0.000 0.273 220 G C 0.158 174.991 174.900 -0.111 0.000 1.213 220 G CA -0.335 44.680 45.100 -0.143 0.000 0.955 220 G HN 0.633 nan 8.290 nan 0.000 0.454 221 T N 1.173 115.664 114.554 -0.106 0.000 2.964 221 T HA 0.184 4.536 4.350 0.003 0.000 0.250 221 T C 0.975 175.642 174.700 -0.055 0.000 0.982 221 T CA 0.653 62.711 62.100 -0.069 0.000 0.959 221 T CB 0.360 69.194 68.868 -0.056 0.000 1.141 221 T HN 0.465 nan 8.240 nan 0.000 0.494 222 T N 2.116 116.629 114.554 -0.069 0.000 2.829 222 T HA 0.475 4.827 4.350 0.003 0.000 0.280 222 T C -0.876 173.790 174.700 -0.058 0.000 0.999 222 T CA -0.540 61.532 62.100 -0.045 0.000 0.983 222 T CB 2.342 71.196 68.868 -0.023 0.000 0.968 222 T HN 0.081 nan 8.240 nan 0.000 0.446 223 Q N 3.904 123.684 119.800 -0.034 0.000 2.368 223 Q HA 0.274 4.616 4.340 0.003 0.000 0.256 223 Q C -1.572 174.425 176.000 -0.004 0.000 0.980 223 Q CA -2.182 53.601 55.803 -0.034 0.000 0.887 223 Q CB 1.132 29.858 28.738 -0.020 0.000 1.221 223 Q HN 0.322 nan 8.270 nan 0.000 0.458 224 P HA 0.045 nan 4.420 nan 0.000 0.225 224 P C 0.252 177.592 177.300 0.067 0.000 1.156 224 P CA 0.499 63.628 63.100 0.048 0.000 0.787 224 P CB 0.471 32.212 31.700 0.068 0.000 0.802 225 G N 0.573 109.416 108.800 0.071 0.000 2.932 225 G HA2 0.418 4.380 3.960 0.003 0.000 0.283 225 G HA3 0.418 4.380 3.960 0.003 0.000 0.283 225 G C -1.937 172.997 174.900 0.056 0.000 1.336 225 G CA -1.146 44.000 45.100 0.078 0.000 1.056 225 G HN -0.177 nan 8.290 nan 0.000 0.522 226 P HA 0.013 nan 4.420 nan 0.000 0.223 226 P C 0.602 177.925 177.300 0.040 0.000 1.151 226 P CA 1.105 64.230 63.100 0.042 0.000 0.787 226 P CB 0.299 32.024 31.700 0.042 0.000 0.788 227 S N -1.487 114.243 115.700 0.050 0.000 2.705 227 S HA 0.542 5.014 4.470 0.003 0.000 0.280 227 S C -0.944 173.689 174.600 0.056 0.000 1.174 227 S CA -0.983 57.245 58.200 0.046 0.000 0.823 227 S CB 0.907 64.137 63.200 0.050 0.000 1.162 227 S HN -0.210 nan 8.310 nan 0.000 0.487 228 L N 1.778 123.029 121.223 0.048 0.000 2.307 228 L HA 0.666 5.008 4.340 0.003 0.000 0.282 228 L C 1.104 178.031 176.870 0.095 0.000 1.051 228 L CA 0.176 55.044 54.840 0.046 0.000 0.804 228 L CB 0.739 42.799 42.059 0.002 0.000 1.197 228 L HN 1.134 nan 8.230 nan 0.000 0.431 229 G N 1.879 110.773 108.800 0.156 0.000 2.510 229 G HA2 0.219 4.181 3.960 0.003 0.000 0.280 229 G HA3 0.219 4.181 3.960 0.003 0.000 0.280 229 G C -0.700 174.336 174.900 0.225 0.000 1.386 229 G CA -0.471 44.763 45.100 0.223 0.000 1.047 229 G HN 0.378 nan 8.290 nan 0.000 0.527 230 F N 1.088 121.122 119.950 0.140 0.000 2.541 230 F HA 0.372 4.900 4.527 0.002 0.000 0.378 230 F C 1.097 176.991 175.800 0.157 0.000 1.068 230 F CA 0.146 58.217 58.000 0.119 0.000 1.199 230 F CB 0.319 39.380 39.000 0.100 0.000 1.091 230 F HN 1.096 nan 8.300 nan 0.000 0.555 231 A N 3.662 126.100 122.820 -0.638 0.000 2.832 231 A HA -0.305 4.017 4.320 0.003 0.000 0.280 231 A C 0.523 177.993 177.584 -0.189 0.000 1.464 231 A CA 1.148 52.887 52.037 -0.497 0.000 0.804 231 A CB -2.435 16.149 19.000 -0.693 0.000 1.020 231 A HN 0.858 nan 8.150 nan 0.000 0.563 232 E N 0.116 120.236 120.200 -0.133 0.000 2.249 232 E HA 0.460 4.812 4.350 0.003 0.000 0.280 232 E C -0.001 176.440 176.600 -0.266 0.000 1.016 232 E CA -0.604 55.637 56.400 -0.265 0.000 0.830 232 E CB 0.529 30.120 29.700 -0.182 0.000 1.081 232 E HN 0.435 nan 8.360 nan 0.000 0.395 233 E N 2.401 122.392 120.200 -0.348 0.000 2.281 233 E HA 0.267 4.619 4.350 0.003 0.000 0.262 233 E C -0.636 175.807 176.600 -0.262 0.000 0.933 233 E CA -1.000 55.250 56.400 -0.250 0.000 0.809 233 E CB 1.172 30.743 29.700 -0.215 0.000 1.242 233 E HN 0.393 nan 8.360 nan 0.000 0.418 234 L N 1.298 122.408 121.223 -0.189 0.000 2.456 234 L HA 0.074 4.415 4.340 0.003 0.000 0.272 234 L C 0.883 177.634 176.870 -0.198 0.000 1.189 234 L CA 0.582 55.321 54.840 -0.169 0.000 0.846 234 L CB 0.239 42.223 42.059 -0.125 0.000 1.111 234 L HN 0.570 nan 8.230 nan 0.000 0.475 235 S N 4.306 119.885 115.700 -0.201 0.000 2.766 235 S HA 0.663 5.134 4.470 0.003 0.000 0.307 235 S C -2.075 172.358 174.600 -0.277 0.000 1.121 235 S CA -1.029 57.023 58.200 -0.247 0.000 0.980 235 S CB 1.824 64.882 63.200 -0.237 0.000 1.159 235 S HN 0.536 nan 8.310 nan 0.000 0.546 236 P HA 0.247 nan 4.420 nan 0.000 0.240 236 P C -0.521 176.544 177.300 -0.391 0.000 1.190 236 P CA 0.423 63.233 63.100 -0.483 0.000 0.781 236 P CB -0.384 30.920 31.700 -0.660 0.000 0.931 237 F N -3.782 116.161 119.950 -0.011 0.000 2.725 237 F HA 0.563 5.091 4.527 0.002 0.000 0.309 237 F C -3.150 172.654 175.800 0.006 0.000 1.132 237 F CA -3.549 54.449 58.000 -0.003 0.000 0.957 237 F CB -0.596 38.404 39.000 0.002 0.000 1.286 237 F HN -0.435 nan 8.300 nan 0.000 0.440 238 P HA 0.214 nan 4.420 nan 0.000 0.263 238 P C 0.866 178.270 177.300 0.173 0.000 1.175 238 P CA 2.277 65.465 63.100 0.147 0.000 0.761 238 P CB 0.510 32.275 31.700 0.108 0.000 0.794 239 G N 1.631 110.511 108.800 0.133 0.000 2.284 239 G HA2 -0.289 3.673 3.960 0.003 0.000 0.247 239 G HA3 -0.289 3.673 3.960 0.003 0.000 0.247 239 G C 0.215 175.210 174.900 0.158 0.000 1.012 239 G CA 0.199 45.380 45.100 0.135 0.000 0.618 239 G HN 0.651 nan 8.290 nan 0.000 0.521 240 E N -0.047 120.256 120.200 0.171 0.000 2.283 240 E HA 0.595 4.947 4.350 0.003 0.000 0.278 240 E C -0.726 175.940 176.600 0.110 0.000 1.027 240 E CA -1.040 55.444 56.400 0.141 0.000 0.843 240 E CB 0.425 30.171 29.700 0.075 0.000 1.062 240 E HN 0.226 nan 8.360 nan 0.000 0.401 241 F N 3.933 123.881 119.950 -0.003 0.000 2.422 241 F HA 0.418 4.946 4.527 0.002 0.000 0.333 241 F C -0.389 175.402 175.800 -0.015 0.000 1.095 241 F CA -0.723 57.270 58.000 -0.012 0.000 1.038 241 F CB 1.058 40.051 39.000 -0.011 0.000 1.156 241 F HN 0.386 nan 8.300 nan 0.000 0.483 242 R N 8.109 128.272 120.500 -0.563 0.000 2.439 242 R HA 0.469 4.811 4.340 0.003 0.000 0.310 242 R C -1.052 174.992 176.300 -0.427 0.000 0.955 242 R CA -0.857 55.066 56.100 -0.295 0.000 0.853 242 R CB 1.212 31.358 30.300 -0.256 0.000 1.171 242 R HN 0.905 nan 8.270 nan 0.000 0.449 243 M N 2.493 122.083 119.600 -0.016 0.000 2.342 243 M HA 0.371 4.853 4.480 0.003 0.000 0.332 243 M C 0.907 177.206 176.300 -0.003 0.000 1.166 243 M CA -0.505 54.832 55.300 0.062 0.000 1.086 243 M CB 1.863 34.653 32.600 0.316 0.000 1.541 243 M HN 0.613 nan 8.290 nan 0.000 0.462 244 R N 1.275 121.743 120.500 -0.053 0.000 2.083 244 R HA -0.145 4.197 4.340 0.003 0.000 0.237 244 R C 2.149 178.430 176.300 -0.031 0.000 1.137 244 R CA 2.711 58.766 56.100 -0.075 0.000 0.951 244 R CB -0.321 29.913 30.300 -0.110 0.000 0.851 244 R HN 1.045 nan 8.270 nan 0.000 0.434 245 S N 0.510 116.225 115.700 0.026 0.000 2.370 245 S HA -0.171 4.301 4.470 0.003 0.000 0.226 245 S C 1.461 176.097 174.600 0.059 0.000 1.033 245 S CA 1.559 59.792 58.200 0.054 0.000 1.011 245 S CB -0.419 62.850 63.200 0.114 0.000 0.852 245 S HN 0.339 nan 8.310 nan 0.000 0.457 246 D N 2.469 122.956 120.400 0.144 0.000 2.097 246 D HA 0.060 4.702 4.640 0.003 0.000 0.195 246 D C 2.363 178.578 176.300 -0.141 0.000 0.989 246 D CA 1.477 55.590 54.000 0.188 0.000 0.827 246 D CB -0.818 40.259 40.800 0.462 0.000 0.966 246 D HN 0.534 nan 8.370 nan 0.000 0.456 247 A N 0.627 123.373 122.820 -0.123 0.000 1.908 247 A HA -0.170 4.152 4.320 0.003 0.000 0.218 247 A C 2.133 179.556 177.584 -0.268 0.000 1.181 247 A CA 1.103 53.013 52.037 -0.213 0.000 0.627 247 A CB -0.648 18.257 19.000 -0.159 0.000 0.818 247 A HN 0.152 nan 8.150 nan 0.000 0.445 248 L N -0.579 120.527 121.223 -0.196 0.000 2.056 248 L HA -0.033 4.309 4.340 0.003 0.000 0.207 248 L C 2.462 179.192 176.870 -0.233 0.000 1.078 248 L CA 1.373 56.109 54.840 -0.174 0.000 0.749 248 L CB -0.858 41.142 42.059 -0.099 0.000 0.901 248 L HN 0.373 nan 8.230 nan 0.000 0.433 249 L N -1.157 119.903 121.223 -0.272 0.000 2.131 249 L HA -0.171 4.171 4.340 0.003 0.000 0.210 249 L C 2.519 178.997 176.870 -0.654 0.000 1.092 249 L CA 1.035 55.699 54.840 -0.294 0.000 0.759 249 L CB -0.679 41.323 42.059 -0.094 0.000 0.903 249 L HN 0.258 nan 8.230 nan 0.000 0.435 250 A N -0.087 122.024 122.820 -1.182 0.000 2.015 250 A HA -0.138 4.184 4.320 0.003 0.000 0.219 250 A C 2.320 179.540 177.584 -0.606 0.000 1.163 250 A CA 1.300 52.442 52.037 -1.492 0.000 0.646 250 A CB -0.266 17.878 19.000 -1.427 0.000 0.806 250 A HN 0.357 nan 8.150 nan 0.000 0.448 251 R N -0.801 119.458 120.500 -0.402 0.000 2.307 251 R HA 0.097 4.439 4.340 0.003 0.000 0.200 251 R C 0.055 176.270 176.300 -0.141 0.000 0.893 251 R CA -0.035 55.931 56.100 -0.223 0.000 1.042 251 R CB 0.254 30.437 30.300 -0.196 0.000 1.059 251 R HN 0.465 nan 8.270 nan 0.000 0.530 252 D N 0.607 120.927 120.400 -0.134 0.000 2.414 252 D HA -0.049 4.593 4.640 0.003 0.000 0.242 252 D C 0.919 177.197 176.300 -0.036 0.000 1.129 252 D CA 0.222 54.180 54.000 -0.070 0.000 0.885 252 D CB 1.340 42.106 40.800 -0.057 0.000 1.198 252 D HN 0.112 nan 8.370 nan 0.000 0.437 253 S N 3.948 119.636 115.700 -0.019 0.000 2.442 253 S HA -0.171 4.301 4.470 0.003 0.000 0.236 253 S C 1.599 176.209 174.600 0.016 0.000 1.007 253 S CA 0.698 58.897 58.200 -0.001 0.000 0.965 253 S CB -0.037 63.163 63.200 -0.001 0.000 0.773 253 S HN 0.542 nan 8.310 nan 0.000 0.504 254 R N 0.886 121.398 120.500 0.020 0.000 2.236 254 R HA 0.060 4.402 4.340 0.003 0.000 0.208 254 R C 1.842 178.178 176.300 0.059 0.000 1.036 254 R CA 1.469 57.592 56.100 0.037 0.000 1.001 254 R CB -0.193 30.129 30.300 0.038 0.000 0.896 254 R HN 0.787 nan 8.270 nan 0.000 0.464 255 T N -4.612 109.981 114.554 0.064 0.000 2.986 255 T HA 0.315 4.667 4.350 0.003 0.000 0.264 255 T C 1.781 176.571 174.700 0.150 0.000 0.964 255 T CA 0.205 62.377 62.100 0.121 0.000 0.895 255 T CB 0.570 69.528 68.868 0.149 0.000 1.163 255 T HN 0.075 nan 8.240 nan 0.000 0.517 256 A N 1.105 123.970 122.820 0.075 0.000 1.908 256 A HA -0.059 4.263 4.320 0.003 0.000 0.218 256 A C 2.472 180.134 177.584 0.129 0.000 1.181 256 A CA 1.700 53.782 52.037 0.074 0.000 0.627 256 A CB -1.440 17.568 19.000 0.014 0.000 0.818 256 A HN 0.683 nan 8.150 nan 0.000 0.445 257 c N -1.674 116.982 118.600 0.093 0.000 2.457 257 c HA 0.042 4.614 4.570 0.003 0.000 0.278 257 c C 2.752 176.885 174.090 0.073 0.000 1.309 257 c CA 1.153 57.527 56.329 0.076 0.000 1.735 257 c CB -1.111 41.427 42.510 0.047 0.000 1.992 257 c HN 0.704 nan 8.230 nan 0.000 0.493 258 R N 0.347 120.901 120.500 0.089 0.000 2.075 258 R HA -0.093 4.249 4.340 0.003 0.000 0.232 258 R C 2.170 178.494 176.300 0.040 0.000 1.126 258 R CA 1.398 57.527 56.100 0.049 0.000 0.963 258 R CB -0.874 29.469 30.300 0.071 0.000 0.858 258 R HN 0.718 nan 8.270 nan 0.000 0.435 259 W N 1.446 122.720 121.300 -0.044 0.000 2.335 259 W HA -0.234 4.427 4.660 0.003 0.000 0.311 259 W C 1.786 178.249 176.519 -0.093 0.000 1.213 259 W CA 2.094 59.415 57.345 -0.040 0.000 1.274 259 W CB -0.446 29.059 29.460 0.075 0.000 1.148 259 W HN 0.364 nan 8.180 nan 0.000 0.498 260 Q N 0.365 120.309 119.800 0.239 0.000 2.170 260 Q HA -0.197 4.144 4.340 0.003 0.000 0.203 260 Q C 2.350 178.300 176.000 -0.084 0.000 0.976 260 Q CA 2.516 58.394 55.803 0.125 0.000 0.858 260 Q CB -0.318 28.505 28.738 0.142 0.000 0.907 260 Q HN 0.199 nan 8.270 nan 0.000 0.433 261 S N -0.615 115.021 115.700 -0.106 0.000 2.474 261 S HA -0.065 4.407 4.470 0.003 0.000 0.235 261 S C 1.679 176.132 174.600 -0.244 0.000 0.997 261 S CA 0.627 58.732 58.200 -0.159 0.000 0.949 261 S CB -0.020 63.112 63.200 -0.113 0.000 0.766 261 S HN 0.336 nan 8.310 nan 0.000 0.517 262 M N 2.508 121.873 119.600 -0.390 0.000 2.561 262 M HA 0.089 4.571 4.480 0.003 0.000 0.238 262 M C 2.041 178.078 176.300 -0.439 0.000 1.131 262 M CA 1.170 56.105 55.300 -0.609 0.000 1.046 262 M CB -1.206 30.520 32.600 -1.458 0.000 1.532 262 M HN 0.729 nan 8.290 nan 0.000 0.497 263 T N -2.527 111.868 114.554 -0.265 0.000 3.014 263 T HA 0.003 4.355 4.350 0.003 0.000 0.263 263 T C 1.691 176.317 174.700 -0.123 0.000 1.078 263 T CA 1.266 63.291 62.100 -0.124 0.000 1.135 263 T CB -0.245 68.578 68.868 -0.075 0.000 0.895 263 T HN 0.373 nan 8.240 nan 0.000 0.480 264 S N 0.068 115.669 115.700 -0.165 0.000 2.524 264 S HA 0.367 4.838 4.470 0.003 0.000 0.215 264 S C 0.718 175.262 174.600 -0.094 0.000 0.986 264 S CA -0.313 57.810 58.200 -0.128 0.000 0.911 264 S CB 0.147 63.251 63.200 -0.159 0.000 0.805 264 S HN 0.418 nan 8.310 nan 0.000 0.501 265 S N 1.013 116.653 115.700 -0.101 0.000 2.779 265 S HA 0.417 4.889 4.470 0.003 0.000 0.293 265 S C 0.189 174.742 174.600 -0.077 0.000 1.150 265 S CA -0.758 57.396 58.200 -0.077 0.000 1.057 265 S CB 0.719 63.876 63.200 -0.071 0.000 1.021 265 S HN 0.182 nan 8.310 nan 0.000 0.485 266 N N 3.354 122.019 118.700 -0.058 0.000 2.309 266 N HA -0.106 4.636 4.740 0.003 0.000 0.182 266 N C 1.487 176.987 175.510 -0.018 0.000 1.018 266 N CA 1.017 54.032 53.050 -0.058 0.000 0.876 266 N CB -0.042 38.422 38.487 -0.039 0.000 0.972 266 N HN 0.859 nan 8.380 nan 0.000 0.434 267 E N 0.720 120.915 120.200 -0.009 0.000 2.072 267 E HA -0.090 4.262 4.350 0.003 0.000 0.191 267 E C 1.771 178.379 176.600 0.013 0.000 0.985 267 E CA 0.761 57.169 56.400 0.013 0.000 0.801 267 E CB 0.245 29.947 29.700 0.004 0.000 0.750 267 E HN -0.008 nan 8.360 nan 0.000 0.452 268 V N 1.489 121.393 119.914 -0.016 0.000 2.358 268 V HA -0.272 3.850 4.120 0.003 0.000 0.246 268 V C 2.489 178.574 176.094 -0.015 0.000 1.047 268 V CA 1.946 64.233 62.300 -0.022 0.000 1.035 268 V CB -0.492 31.299 31.823 -0.054 0.000 0.658 268 V HN 0.449 nan 8.190 nan 0.000 0.452 269 M N 0.665 120.237 119.600 -0.046 0.000 2.080 269 M HA -0.148 4.334 4.480 0.003 0.000 0.260 269 M C 2.057 178.425 176.300 0.114 0.000 1.068 269 M CA 2.510 57.786 55.300 -0.040 0.000 1.109 269 M CB -0.659 31.863 32.600 -0.130 0.000 1.342 269 M HN 0.389 nan 8.290 nan 0.000 0.405 270 G N -0.086 108.815 108.800 0.167 0.000 2.418 270 G HA2 -0.297 3.665 3.960 0.003 0.000 0.217 270 G HA3 -0.297 3.665 3.960 0.003 0.000 0.217 270 G C 1.342 176.388 174.900 0.243 0.000 1.158 270 G CA 0.981 46.279 45.100 0.330 0.000 0.771 270 G HN 0.694 nan 8.290 nan 0.000 0.545 271 Q N 0.280 120.161 119.800 0.135 0.000 2.050 271 Q HA -0.106 4.235 4.340 0.003 0.000 0.202 271 Q C 2.653 178.707 176.000 0.090 0.000 0.980 271 Q CA 1.195 57.051 55.803 0.088 0.000 0.840 271 Q CB -0.214 28.554 28.738 0.050 0.000 0.898 271 Q HN 0.458 nan 8.270 nan 0.000 0.424 272 R N -0.720 119.837 120.500 0.095 0.000 2.075 272 R HA -0.155 4.187 4.340 0.003 0.000 0.232 272 R C 2.322 178.702 176.300 0.134 0.000 1.126 272 R CA 1.533 57.684 56.100 0.085 0.000 0.963 272 R CB -0.495 29.837 30.300 0.053 0.000 0.858 272 R HN 0.364 nan 8.270 nan 0.000 0.435 273 Y N 1.691 122.036 120.300 0.076 0.000 2.181 273 Y HA -0.206 4.346 4.550 0.003 0.000 0.288 273 Y C 2.496 178.424 175.900 0.046 0.000 1.146 273 Y CA 1.515 59.671 58.100 0.093 0.000 1.164 273 Y CB -0.156 38.448 38.460 0.240 0.000 0.982 273 Y HN -0.128 nan 8.280 nan 0.000 0.515 274 R N 0.263 120.783 120.500 0.034 0.000 2.091 274 R HA -0.187 4.155 4.340 0.003 0.000 0.238 274 R C 2.293 178.530 176.300 -0.104 0.000 1.136 274 R CA 1.398 57.443 56.100 -0.090 0.000 0.959 274 R CB -0.555 29.750 30.300 0.007 0.000 0.856 274 R HN 0.456 nan 8.270 nan 0.000 0.437 275 A N 0.644 123.442 122.820 -0.037 0.000 1.873 275 A HA -0.063 4.259 4.320 0.003 0.000 0.215 275 A C 2.355 179.932 177.584 -0.012 0.000 1.186 275 A CA 1.574 53.602 52.037 -0.016 0.000 0.616 275 A CB -0.747 18.262 19.000 0.015 0.000 0.823 275 A HN 0.533 nan 8.150 nan 0.000 0.442 276 A N -1.000 121.808 122.820 -0.020 0.000 1.933 276 A HA -0.098 4.224 4.320 0.003 0.000 0.218 276 A C 2.160 179.724 177.584 -0.034 0.000 1.175 276 A CA 1.899 53.952 52.037 0.028 0.000 0.628 276 A CB -0.458 18.535 19.000 -0.012 0.000 0.814 276 A HN 0.420 nan 8.150 nan 0.000 0.444 277 M N -0.445 119.014 119.600 -0.234 0.000 2.175 277 M HA -0.069 4.413 4.480 0.003 0.000 0.264 277 M C 2.479 178.720 176.300 -0.098 0.000 1.063 277 M CA 1.438 56.589 55.300 -0.248 0.000 1.119 277 M CB -1.451 30.859 32.600 -0.483 0.000 1.377 277 M HN 0.491 nan 8.290 nan 0.000 0.415 278 A N 0.186 122.958 122.820 -0.080 0.000 1.933 278 A HA -0.207 4.115 4.320 0.003 0.000 0.218 278 A C 2.319 179.902 177.584 -0.002 0.000 1.175 278 A CA 2.003 54.014 52.037 -0.042 0.000 0.628 278 A CB -0.604 18.371 19.000 -0.041 0.000 0.814 278 A HN 0.514 nan 8.150 nan 0.000 0.444 279 K N -0.906 119.521 120.400 0.044 0.000 2.057 279 K HA -0.062 4.260 4.320 0.003 0.000 0.206 279 K C 2.103 178.777 176.600 0.124 0.000 1.050 279 K CA 1.556 57.883 56.287 0.068 0.000 0.935 279 K CB -0.248 32.319 32.500 0.111 0.000 0.715 279 K HN 0.455 nan 8.250 nan 0.000 0.439 280 M N 1.048 120.800 119.600 0.253 0.000 2.213 280 M HA -0.148 4.334 4.480 0.003 0.000 0.263 280 M C 1.841 178.226 176.300 0.141 0.000 1.062 280 M CA 1.933 57.422 55.300 0.315 0.000 1.105 280 M CB -0.067 32.693 32.600 0.268 0.000 1.385 280 M HN 0.274 nan 8.290 nan 0.000 0.417 281 S N -0.414 115.325 115.700 0.066 0.000 2.474 281 S HA -0.057 4.415 4.470 0.003 0.000 0.235 281 S C 1.195 175.802 174.600 0.010 0.000 0.997 281 S CA 0.903 59.119 58.200 0.027 0.000 0.949 281 S CB -0.888 62.303 63.200 -0.014 0.000 0.766 281 S HN 0.552 nan 8.310 nan 0.000 0.517 282 V N -1.699 118.228 119.914 0.021 0.000 3.214 282 V HA 0.505 4.627 4.120 0.003 0.000 0.330 282 V C 0.106 176.234 176.094 0.057 0.000 1.403 282 V CA -0.860 61.480 62.300 0.065 0.000 1.143 282 V CB -0.729 31.108 31.823 0.023 0.000 1.098 282 V HN 0.211 nan 8.190 nan 0.000 0.463 283 L N 3.360 124.538 121.223 -0.074 0.000 2.559 283 L HA 0.552 4.894 4.340 0.003 0.000 0.274 283 L C 1.502 178.046 176.870 -0.543 0.000 1.205 283 L CA 1.853 56.409 54.840 -0.473 0.000 0.907 283 L CB -0.114 41.678 42.059 -0.446 0.000 1.153 283 L HN 0.673 nan 8.230 nan 0.000 0.490 284 G N 2.325 110.594 108.800 -0.886 0.000 2.175 284 G HA2 -0.266 3.696 3.960 0.003 0.000 0.244 284 G HA3 -0.266 3.696 3.960 0.003 0.000 0.244 284 G C 0.049 174.466 174.900 -0.805 0.000 0.982 284 G CA -0.018 44.692 45.100 -0.649 0.000 0.641 284 G HN 0.413 nan 8.290 nan 0.000 0.527 285 F N -0.143 119.729 119.950 -0.130 0.000 2.650 285 F HA 0.634 5.163 4.527 0.003 0.000 0.320 285 F C -0.354 175.409 175.800 -0.061 0.000 1.091 285 F CA -0.972 56.991 58.000 -0.062 0.000 0.962 285 F CB 1.680 40.644 39.000 -0.060 0.000 1.363 285 F HN -0.032 nan 8.300 nan 0.000 0.482 286 D N 0.420 120.916 120.400 0.160 0.000 2.349 286 D HA 0.254 4.896 4.640 0.003 0.000 0.232 286 D C 0.879 177.220 176.300 0.069 0.000 1.071 286 D CA -0.665 53.379 54.000 0.074 0.000 0.832 286 D CB 1.050 41.880 40.800 0.049 0.000 1.086 286 D HN 0.609 nan 8.370 nan 0.000 0.504 287 R N 3.139 123.656 120.500 0.029 0.000 2.193 287 R HA -0.082 4.260 4.340 0.003 0.000 0.229 287 R C 0.477 176.765 176.300 -0.020 0.000 1.110 287 R CA 0.691 56.785 56.100 -0.010 0.000 0.988 287 R CB -0.315 29.967 30.300 -0.030 0.000 0.871 287 R HN 0.238 nan 8.270 nan 0.000 0.458 288 N N 1.208 119.905 118.700 -0.005 0.000 2.512 288 N HA -0.037 4.705 4.740 0.003 0.000 0.183 288 N C 1.118 176.624 175.510 -0.006 0.000 1.073 288 N CA 1.217 54.262 53.050 -0.009 0.000 0.911 288 N CB 0.281 38.766 38.487 -0.003 0.000 0.964 288 N HN 0.450 nan 8.380 nan 0.000 0.447 289 A N 0.079 122.903 122.820 0.007 0.000 2.275 289 A HA 0.252 4.574 4.320 0.003 0.000 0.212 289 A C 0.814 178.391 177.584 -0.011 0.000 1.201 289 A CA -0.072 51.972 52.037 0.012 0.000 0.843 289 A CB 0.119 19.145 19.000 0.044 0.000 0.873 289 A HN 0.078 nan 8.150 nan 0.000 0.492 290 L N -0.726 120.470 121.223 -0.044 0.000 2.358 290 L HA 0.443 4.785 4.340 0.003 0.000 0.268 290 L C -0.101 176.703 176.870 -0.110 0.000 1.032 290 L CA -0.663 54.117 54.840 -0.099 0.000 0.805 290 L CB 1.727 43.691 42.059 -0.157 0.000 1.253 290 L HN -0.071 nan 8.230 nan 0.000 0.452 291 T N -0.295 114.173 114.554 -0.143 0.000 2.824 291 T HA 0.152 4.503 4.350 0.003 0.000 0.280 291 T C -0.619 173.959 174.700 -0.204 0.000 0.995 291 T CA -0.394 61.630 62.100 -0.127 0.000 1.009 291 T CB 1.258 70.078 68.868 -0.081 0.000 0.955 291 T HN 0.397 nan 8.240 nan 0.000 0.452 292 D N 1.598 121.908 120.400 -0.150 0.000 2.325 292 D HA 0.165 4.807 4.640 0.003 0.000 0.251 292 D C -0.263 175.956 176.300 -0.133 0.000 1.196 292 D CA -0.539 53.363 54.000 -0.165 0.000 0.866 292 D CB 0.437 41.180 40.800 -0.094 0.000 1.101 292 D HN 0.496 nan 8.370 nan 0.000 0.476 293 c N 3.117 121.601 118.600 -0.192 0.000 2.660 293 c HA 0.178 4.750 4.570 0.003 0.000 0.265 293 c C 1.951 176.093 174.090 0.086 0.000 1.573 293 c CA -0.426 55.878 56.329 -0.042 0.000 1.751 293 c CB -1.120 41.364 42.510 -0.043 0.000 3.033 293 c HN 0.586 nan 8.230 nan 0.000 0.511 294 S N 2.070 117.792 115.700 0.037 0.000 2.442 294 S HA -0.162 4.310 4.470 0.003 0.000 0.236 294 S C 1.678 176.320 174.600 0.071 0.000 1.007 294 S CA 1.882 60.127 58.200 0.074 0.000 0.965 294 S CB -0.215 62.999 63.200 0.023 0.000 0.773 294 S HN 0.889 nan 8.310 nan 0.000 0.504 295 D N 1.304 121.746 120.400 0.070 0.000 2.350 295 D HA -0.055 4.587 4.640 0.003 0.000 0.216 295 D C 1.430 177.798 176.300 0.114 0.000 0.968 295 D CA 0.366 54.420 54.000 0.091 0.000 0.894 295 D CB -0.579 40.287 40.800 0.109 0.000 0.909 295 D HN 0.311 nan 8.370 nan 0.000 0.520 296 V N 0.559 120.508 119.914 0.059 0.000 2.809 296 V HA -0.058 4.064 4.120 0.003 0.000 0.256 296 V C 1.062 177.179 176.094 0.039 0.000 1.080 296 V CA 0.391 62.662 62.300 -0.048 0.000 1.102 296 V CB -0.414 31.256 31.823 -0.254 0.000 0.705 296 V HN 0.202 nan 8.190 nan 0.000 0.475 297 I N 3.554 124.136 120.570 0.019 0.000 2.452 297 I HA 0.225 4.397 4.170 0.003 0.000 0.287 297 I C -1.831 174.276 176.117 -0.017 0.000 1.079 297 I CA -2.646 58.620 61.300 -0.057 0.000 1.387 297 I CB 0.248 38.199 38.000 -0.082 0.000 1.404 297 I HN 0.168 nan 8.210 nan 0.000 0.522 298 P HA 0.197 nan 4.420 nan 0.000 0.276 298 P C -0.430 176.854 177.300 -0.028 0.000 1.244 298 P CA -0.411 62.688 63.100 -0.001 0.000 0.801 298 P CB 0.805 32.510 31.700 0.009 0.000 1.006 299 S N 0.069 115.762 115.700 -0.012 0.000 2.585 299 S HA 0.465 4.937 4.470 0.003 0.000 0.273 299 S C 0.500 175.080 174.600 -0.032 0.000 1.339 299 S CA -0.521 57.666 58.200 -0.020 0.000 1.028 299 S CB 0.484 63.681 63.200 -0.005 0.000 0.906 299 S HN 0.700 nan 8.310 nan 0.000 0.528 300 A N 1.485 124.282 122.820 -0.038 0.000 2.286 300 A HA 0.606 4.928 4.320 0.003 0.000 0.286 300 A C 0.165 177.736 177.584 -0.020 0.000 1.097 300 A CA -0.674 51.338 52.037 -0.042 0.000 0.821 300 A CB 0.417 19.387 19.000 -0.050 0.000 1.076 300 A HN 0.753 nan 8.150 nan 0.000 0.490 301 V N 1.621 121.524 119.914 -0.018 0.000 2.715 301 V HA 0.306 4.428 4.120 0.003 0.000 0.299 301 V C 0.721 176.816 176.094 0.001 0.000 1.054 301 V CA -0.041 62.255 62.300 -0.007 0.000 1.077 301 V CB 1.041 32.858 31.823 -0.009 0.000 0.972 301 V HN 0.937 nan 8.190 nan 0.000 0.484 302 S N 4.635 120.339 115.700 0.006 0.000 2.572 302 S HA 0.160 4.632 4.470 0.003 0.000 0.279 302 S C 0.020 174.629 174.600 0.014 0.000 1.341 302 S CA -0.126 58.082 58.200 0.013 0.000 1.043 302 S CB 0.341 63.548 63.200 0.012 0.000 0.887 302 S HN 0.938 nan 8.310 nan 0.000 0.516 303 N N 1.184 119.896 118.700 0.021 0.000 2.437 303 N HA 0.219 4.961 4.740 0.003 0.000 0.259 303 N C -0.186 175.330 175.510 0.010 0.000 0.983 303 N CA -0.356 52.704 53.050 0.016 0.000 0.937 303 N CB 0.232 38.733 38.487 0.024 0.000 1.122 303 N HN 0.544 nan 8.380 nan 0.000 0.499 304 N N 1.556 120.259 118.700 0.005 0.000 2.280 304 N HA 0.158 4.900 4.740 0.003 0.000 0.192 304 N C -0.277 175.233 175.510 -0.000 0.000 1.109 304 N CA -0.309 52.743 53.050 0.002 0.000 0.855 304 N CB 0.510 38.998 38.487 0.002 0.000 0.974 304 N HN 0.526 nan 8.380 nan 0.000 0.482 305 A N 1.015 123.834 122.820 -0.001 0.000 2.401 305 A HA 0.650 4.972 4.320 0.003 0.000 0.259 305 A C 0.381 177.962 177.584 -0.004 0.000 1.103 305 A CA -0.538 51.498 52.037 -0.003 0.000 0.789 305 A CB 0.310 19.308 19.000 -0.003 0.000 1.035 305 A HN 0.232 nan 8.150 nan 0.000 0.491 306 A N 3.717 126.535 122.820 -0.004 0.000 2.351 306 A HA 0.616 4.938 4.320 0.003 0.000 0.257 306 A C -2.209 175.374 177.584 -0.001 0.000 1.087 306 A CA -1.288 50.746 52.037 -0.005 0.000 0.798 306 A CB -0.620 18.378 19.000 -0.003 0.000 1.033 306 A HN 0.672 nan 8.150 nan 0.000 0.488 307 P HA 0.290 nan 4.420 nan 0.000 0.266 307 P C -0.661 176.655 177.300 0.026 0.000 1.195 307 P CA 0.212 63.318 63.100 0.010 0.000 0.768 307 P CB 0.491 32.190 31.700 -0.001 0.000 0.838 308 V N 0.478 120.417 119.914 0.042 0.000 3.114 308 V HA 0.509 4.631 4.120 0.003 0.000 0.308 308 V C -0.688 175.452 176.094 0.076 0.000 1.168 308 V CA -0.975 61.354 62.300 0.049 0.000 1.015 308 V CB 2.338 34.177 31.823 0.027 0.000 1.050 308 V HN 0.197 nan 8.190 nan 0.000 0.433 309 I N 4.102 124.721 120.570 0.081 0.000 2.312 309 I HA 0.441 4.613 4.170 0.003 0.000 0.291 309 I C -2.091 174.065 176.117 0.066 0.000 1.031 309 I CA -1.968 59.390 61.300 0.097 0.000 1.293 309 I CB 1.092 39.144 38.000 0.088 0.000 1.403 309 I HN 0.583 nan 8.210 nan 0.000 0.484 310 P HA 0.147 nan 4.420 nan 0.000 0.276 310 P C 0.534 177.806 177.300 -0.047 0.000 1.252 310 P CA 0.006 63.088 63.100 -0.031 0.000 0.802 310 P CB 0.877 32.498 31.700 -0.132 0.000 1.035 311 G N 0.422 109.159 108.800 -0.105 0.000 2.356 311 G HA2 -0.107 3.855 3.960 0.003 0.000 0.296 311 G HA3 -0.107 3.855 3.960 0.003 0.000 0.296 311 G C 0.921 175.805 174.900 -0.026 0.000 1.022 311 G CA 0.846 45.891 45.100 -0.091 0.000 0.961 311 G HN 1.061 nan 8.290 nan 0.000 0.510 312 G N -2.018 106.776 108.800 -0.010 0.000 2.179 312 G HA2 -0.265 3.697 3.960 0.003 0.000 0.260 312 G HA3 -0.265 3.697 3.960 0.003 0.000 0.260 312 G C 0.640 175.550 174.900 0.017 0.000 0.977 312 G CA 0.627 45.729 45.100 0.003 0.000 0.641 312 G HN 1.278 nan 8.290 nan 0.000 0.533 313 L N 1.071 122.314 121.223 0.034 0.000 2.472 313 L HA 0.595 4.937 4.340 0.003 0.000 0.260 313 L C 1.392 178.276 176.870 0.024 0.000 1.209 313 L CA 0.498 55.361 54.840 0.038 0.000 0.817 313 L CB 0.859 42.963 42.059 0.075 0.000 1.106 313 L HN 0.495 nan 8.230 nan 0.000 0.479 314 T N -2.726 111.831 114.554 0.005 0.000 2.742 314 T HA 0.195 4.547 4.350 0.003 0.000 0.282 314 T C 0.586 175.266 174.700 -0.033 0.000 1.025 314 T CA -0.502 61.598 62.100 -0.000 0.000 1.020 314 T CB 1.269 70.135 68.868 -0.002 0.000 1.317 314 T HN 0.228 nan 8.240 nan 0.000 0.538 315 V N 0.782 120.674 119.914 -0.037 0.000 2.720 315 V HA -0.073 4.049 4.120 0.003 0.000 0.256 315 V C 1.641 177.651 176.094 -0.141 0.000 1.082 315 V CA 2.095 64.325 62.300 -0.116 0.000 1.101 315 V CB -1.062 30.743 31.823 -0.030 0.000 0.693 315 V HN 0.828 nan 8.190 nan 0.000 0.479 316 D N -0.118 120.234 120.400 -0.079 0.000 2.312 316 D HA -0.102 4.540 4.640 0.003 0.000 0.211 316 D C 1.403 177.651 176.300 -0.087 0.000 0.964 316 D CA 1.134 55.089 54.000 -0.074 0.000 0.877 316 D CB -0.067 40.706 40.800 -0.044 0.000 0.924 316 D HN 0.578 nan 8.370 nan 0.000 0.515 317 D N 0.643 120.989 120.400 -0.089 0.000 2.349 317 D HA 0.035 4.677 4.640 0.003 0.000 0.215 317 D C 1.087 177.309 176.300 -0.130 0.000 1.016 317 D CA -0.050 53.899 54.000 -0.085 0.000 0.870 317 D CB 0.835 41.606 40.800 -0.048 0.000 0.917 317 D HN 0.332 nan 8.370 nan 0.000 0.524 318 I N -0.673 119.773 120.570 -0.206 0.000 2.428 318 I HA 0.188 4.360 4.170 0.003 0.000 0.296 318 I C -0.128 175.842 176.117 -0.245 0.000 0.985 318 I CA -0.560 60.575 61.300 -0.274 0.000 1.260 318 I CB 1.376 39.061 38.000 -0.524 0.000 1.389 318 I HN -0.295 nan 8.210 nan 0.000 0.484 319 E N 6.036 126.121 120.200 -0.192 0.000 1.856 319 E HA 0.218 4.570 4.350 0.003 0.000 0.263 319 E C -0.712 175.808 176.600 -0.134 0.000 1.137 319 E CA -0.529 55.784 56.400 -0.145 0.000 1.007 319 E CB 0.643 30.268 29.700 -0.125 0.000 1.117 319 E HN 0.530 nan 8.360 nan 0.000 0.438 320 V N 2.291 122.123 119.914 -0.137 0.000 2.557 320 V HA -0.100 4.022 4.120 0.003 0.000 0.301 320 V C 0.973 177.055 176.094 -0.020 0.000 1.026 320 V CA 0.814 63.081 62.300 -0.055 0.000 1.137 320 V CB 1.078 32.890 31.823 -0.018 0.000 0.917 320 V HN 0.598 nan 8.190 nan 0.000 0.484 321 S N 1.986 117.692 115.700 0.010 0.000 2.666 321 S HA 0.093 4.565 4.470 0.003 0.000 0.239 321 S C 0.253 174.865 174.600 0.020 0.000 1.031 321 S CA -0.193 58.003 58.200 -0.007 0.000 1.015 321 S CB 0.597 63.767 63.200 -0.050 0.000 0.981 321 S HN 0.818 nan 8.310 nan 0.000 0.547 322 c N 5.584 124.217 118.600 0.055 0.000 2.223 322 c HA 0.493 5.065 4.570 0.003 0.000 0.324 322 c C -1.295 172.822 174.090 0.044 0.000 1.196 322 c CA -2.095 54.266 56.329 0.052 0.000 1.628 322 c CB 0.455 43.009 42.510 0.072 0.000 2.229 322 c HN 0.294 nan 8.230 nan 0.000 0.486 323 P HA -0.058 nan 4.420 nan 0.000 0.233 323 P C 1.049 178.363 177.300 0.022 0.000 1.167 323 P CA 1.246 64.358 63.100 0.021 0.000 0.770 323 P CB 0.144 31.851 31.700 0.012 0.000 0.837 324 S N -1.720 113.994 115.700 0.023 0.000 2.483 324 S HA 0.061 4.533 4.470 0.003 0.000 0.221 324 S C 0.882 175.493 174.600 0.019 0.000 1.030 324 S CA -0.244 57.967 58.200 0.018 0.000 0.925 324 S CB -0.155 63.054 63.200 0.015 0.000 0.795 324 S HN 0.153 nan 8.310 nan 0.000 0.511 325 E N 3.231 123.446 120.200 0.024 0.000 2.158 325 E HA 0.368 4.719 4.350 0.003 0.000 0.271 325 E C -2.837 173.784 176.600 0.035 0.000 0.911 325 E CA -2.701 53.709 56.400 0.017 0.000 0.767 325 E CB 1.647 31.350 29.700 0.005 0.000 1.120 325 E HN 0.120 nan 8.360 nan 0.000 0.405 326 P HA 0.025 nan 4.420 nan 0.000 0.272 326 P C -0.392 176.955 177.300 0.077 0.000 1.223 326 P CA -0.248 62.892 63.100 0.066 0.000 0.784 326 P CB 0.392 32.119 31.700 0.046 0.000 0.923 327 F N 4.441 124.393 119.950 0.002 0.000 2.578 327 F HA 0.135 4.664 4.527 0.004 0.000 0.376 327 F C -1.372 174.429 175.800 0.002 0.000 1.085 327 F CA -1.523 56.480 58.000 0.005 0.000 1.260 327 F CB -0.206 38.798 39.000 0.007 0.000 1.095 327 F HN 0.249 nan 8.300 nan 0.000 0.573 328 P HA -0.021 nan 4.420 nan 0.000 0.269 328 P C -1.057 176.143 177.300 -0.165 0.000 1.215 328 P CA -0.098 62.797 63.100 -0.343 0.000 0.780 328 P CB 0.526 31.980 31.700 -0.410 0.000 0.898 329 E N 2.232 122.398 120.200 -0.056 0.000 2.166 329 E HA 0.225 4.577 4.350 0.003 0.000 0.279 329 E C 0.138 176.743 176.600 0.008 0.000 1.095 329 E CA -0.086 56.325 56.400 0.019 0.000 0.888 329 E CB 0.269 29.977 29.700 0.013 0.000 1.041 329 E HN 0.293 nan 8.360 nan 0.000 0.414 330 I N 1.564 122.173 120.570 0.066 0.000 2.562 330 I HA 0.321 4.493 4.170 0.003 0.000 0.301 330 I C 0.657 176.814 176.117 0.066 0.000 1.003 330 I CA -1.217 60.120 61.300 0.062 0.000 1.127 330 I CB 1.336 39.414 38.000 0.131 0.000 1.304 330 I HN 0.340 nan 8.210 nan 0.000 0.446 331 A N 4.381 127.226 122.820 0.042 0.000 2.425 331 A HA 0.474 4.796 4.320 0.003 0.000 0.242 331 A C 0.382 177.992 177.584 0.043 0.000 1.077 331 A CA 0.186 52.244 52.037 0.035 0.000 0.781 331 A CB 0.065 19.077 19.000 0.020 0.000 1.020 331 A HN 0.747 nan 8.150 nan 0.000 0.494 332 T N 0.281 114.855 114.554 0.033 0.000 2.945 332 T HA 0.668 5.020 4.350 0.003 0.000 0.286 332 T C 0.176 174.885 174.700 0.015 0.000 1.025 332 T CA 0.443 62.561 62.100 0.029 0.000 1.039 332 T CB 1.463 70.348 68.868 0.027 0.000 1.068 332 T HN 1.193 nan 8.240 nan 0.000 0.497 333 A N 1.305 124.129 122.820 0.007 0.000 2.386 333 A HA 0.844 5.165 4.320 0.003 0.000 0.308 333 A C 0.254 177.832 177.584 -0.010 0.000 1.128 333 A CA -0.625 51.408 52.037 -0.006 0.000 0.789 333 A CB 1.280 20.268 19.000 -0.020 0.000 1.325 333 A HN 0.766 nan 8.150 nan 0.000 0.437 334 S N -0.675 115.016 115.700 -0.014 0.000 2.397 334 S HA 0.775 5.247 4.470 0.003 0.000 0.261 334 S C 0.851 175.437 174.600 -0.024 0.000 1.151 334 S CA 0.199 58.390 58.200 -0.014 0.000 1.022 334 S CB -0.279 62.914 63.200 -0.012 0.000 1.187 334 S HN 2.483 nan 8.310 nan 0.000 0.473 335 G N 1.958 110.745 108.800 -0.022 0.000 2.915 335 G HA2 -0.123 3.839 3.960 0.003 0.000 0.337 335 G HA3 -0.123 3.839 3.960 0.003 0.000 0.337 335 G C -2.843 172.039 174.900 -0.030 0.000 1.477 335 G CA -0.460 44.623 45.100 -0.028 0.000 0.916 335 G HN 0.553 nan 8.290 nan 0.000 0.550 336 P HA 0.492 nan 4.420 nan 0.000 0.277 336 P C 0.037 177.306 177.300 -0.052 0.000 1.271 336 P CA -0.759 62.324 63.100 -0.029 0.000 0.795 336 P CB 0.663 32.350 31.700 -0.022 0.000 1.101 337 L N 2.393 123.595 121.223 -0.035 0.000 2.455 337 L HA 0.200 4.542 4.340 0.003 0.000 0.272 337 L C -1.653 175.147 176.870 -0.117 0.000 1.174 337 L CA -1.141 53.667 54.840 -0.053 0.000 0.869 337 L CB -0.747 41.337 42.059 0.042 0.000 1.130 337 L HN 0.353 nan 8.230 nan 0.000 0.474 338 P HA 0.113 nan 4.420 nan 0.000 0.274 338 P C -1.232 175.992 177.300 -0.127 0.000 1.246 338 P CA -0.545 62.395 63.100 -0.266 0.000 0.795 338 P CB 1.123 32.548 31.700 -0.459 0.000 1.006 339 S N 0.834 116.503 115.700 -0.051 0.000 2.707 339 S HA 0.474 4.946 4.470 0.003 0.000 0.303 339 S C -0.501 174.117 174.600 0.029 0.000 1.132 339 S CA -0.807 57.413 58.200 0.032 0.000 1.046 339 S CB -0.150 63.068 63.200 0.030 0.000 1.004 339 S HN 0.255 nan 8.310 nan 0.000 0.483 340 L N 4.064 125.334 121.223 0.079 0.000 2.326 340 L HA 0.635 4.977 4.340 0.003 0.000 0.278 340 L C 0.859 177.764 176.870 0.058 0.000 1.092 340 L CA -0.773 54.107 54.840 0.067 0.000 0.810 340 L CB 1.061 43.189 42.059 0.115 0.000 1.153 340 L HN 0.730 nan 8.230 nan 0.000 0.439 341 A N 4.381 127.223 122.820 0.038 0.000 2.332 341 A HA 0.592 4.914 4.320 0.003 0.000 0.258 341 A C -2.259 175.347 177.584 0.036 0.000 1.087 341 A CA -1.236 50.822 52.037 0.035 0.000 0.802 341 A CB -0.332 18.682 19.000 0.023 0.000 1.042 341 A HN 0.497 nan 8.150 nan 0.000 0.489 342 P HA 0.278 nan 4.420 nan 0.000 0.268 342 P C -0.277 177.022 177.300 -0.001 0.000 1.208 342 P CA 0.262 63.375 63.100 0.022 0.000 0.777 342 P CB 0.437 32.167 31.700 0.050 0.000 0.875 343 A N 4.385 127.183 122.820 -0.036 0.000 2.462 343 A HA 0.386 4.708 4.320 0.003 0.000 0.243 343 A C -1.691 175.868 177.584 -0.041 0.000 1.076 343 A CA -0.846 51.164 52.037 -0.046 0.000 0.773 343 A CB -1.078 17.873 19.000 -0.081 0.000 1.010 343 A HN 0.449 nan 8.150 nan 0.000 0.493 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 344 P CB 0.000 31.693 31.700 -0.011 0.000 0.726