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 1aru_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 0.000 174.611 174.600 0.019 0.000 1.055 9 S CA 0.000 58.209 58.200 0.015 0.000 1.107 9 S CB 0.000 63.209 63.200 0.016 0.000 0.593 10 V N 2.910 122.841 119.914 0.028 0.000 2.400 10 V HA 0.314 4.436 4.120 0.003 0.000 0.263 10 V C 0.335 176.453 176.094 0.040 0.000 1.026 10 V CA 0.182 62.505 62.300 0.038 0.000 1.077 10 V CB -0.788 31.067 31.823 0.054 0.000 1.054 10 V HN 0.871 nan 8.190 nan 0.000 0.477 11 T N 2.363 116.931 114.554 0.023 0.000 2.797 11 T HA 0.503 4.855 4.350 0.003 0.000 0.279 11 T C -0.159 174.542 174.700 0.002 0.000 0.991 11 T CA -0.646 61.454 62.100 0.001 0.000 0.979 11 T CB 1.080 69.942 68.868 -0.012 0.000 0.943 11 T HN 0.542 nan 8.240 nan 0.000 0.444 12 c N 4.286 122.871 118.600 -0.025 0.000 2.443 12 c HA 0.348 4.920 4.570 0.003 0.000 0.369 12 c C -0.468 173.594 174.090 -0.047 0.000 1.241 12 c CA -1.134 55.187 56.329 -0.014 0.000 2.413 12 c CB 0.741 43.233 42.510 -0.029 0.000 2.451 12 c HN 0.714 nan 8.230 nan 0.000 0.595 13 P HA -0.103 nan 4.420 nan 0.000 0.218 13 P C 1.349 178.621 177.300 -0.046 0.000 1.150 13 P CA 1.780 64.866 63.100 -0.023 0.000 0.841 13 P CB 0.029 31.727 31.700 -0.003 0.000 0.784 14 G N -2.279 106.471 108.800 -0.083 0.000 2.813 14 G HA2 0.219 4.181 3.960 0.003 0.000 0.209 14 G HA3 0.219 4.181 3.960 0.003 0.000 0.209 14 G C 1.094 175.920 174.900 -0.124 0.000 1.150 14 G CA 0.510 45.550 45.100 -0.100 0.000 0.785 14 G HN 0.438 nan 8.290 nan 0.000 0.535 15 G N -1.167 107.554 108.800 -0.132 0.000 2.159 15 G HA2 -0.222 3.740 3.960 0.003 0.000 0.227 15 G HA3 -0.222 3.740 3.960 0.003 0.000 0.227 15 G C 0.228 175.039 174.900 -0.148 0.000 0.986 15 G CA 0.198 45.232 45.100 -0.110 0.000 0.651 15 G HN 0.619 nan 8.290 nan 0.000 0.523 16 Q N 0.862 120.497 119.800 -0.275 0.000 2.317 16 Q HA 0.661 5.003 4.340 0.003 0.000 0.229 16 Q C 0.510 176.410 176.000 -0.168 0.000 0.984 16 Q CA 0.210 55.831 55.803 -0.304 0.000 0.911 16 Q CB 1.201 29.499 28.738 -0.733 0.000 1.217 16 Q HN 0.645 nan 8.270 nan 0.000 0.501 17 S N -0.570 115.100 115.700 -0.050 0.000 2.475 17 S HA 0.780 5.252 4.470 0.003 0.000 0.298 17 S C -0.403 174.273 174.600 0.126 0.000 1.119 17 S CA -0.757 57.461 58.200 0.029 0.000 1.085 17 S CB 1.811 65.027 63.200 0.027 0.000 1.028 17 S HN 0.554 nan 8.310 nan 0.000 0.489 18 T N 0.048 114.690 114.554 0.147 0.000 2.841 18 T HA 0.493 4.845 4.350 0.003 0.000 0.296 18 T C 1.145 175.915 174.700 0.117 0.000 1.166 18 T CA -0.062 62.153 62.100 0.192 0.000 1.007 18 T CB 1.383 70.440 68.868 0.316 0.000 1.253 18 T HN 0.774 nan 8.240 nan 0.000 0.511 19 S N 1.963 117.722 115.700 0.098 0.000 2.428 19 S HA 0.120 4.592 4.470 0.003 0.000 0.230 19 S C 0.769 175.401 174.600 0.054 0.000 1.014 19 S CA 0.257 58.493 58.200 0.061 0.000 0.957 19 S CB -0.198 63.027 63.200 0.043 0.000 0.784 19 S HN 0.671 nan 8.310 nan 0.000 0.499 20 N N -0.136 118.605 118.700 0.068 0.000 2.396 20 N HA 0.199 4.940 4.740 0.003 0.000 0.275 20 N C 0.400 175.956 175.510 0.078 0.000 1.218 20 N CA 0.220 53.304 53.050 0.056 0.000 0.812 20 N CB 1.912 40.420 38.487 0.034 0.000 1.592 20 N HN 0.057 nan 8.380 nan 0.000 0.480 21 S N 1.483 117.221 115.700 0.063 0.000 2.400 21 S HA -0.139 4.333 4.470 0.003 0.000 0.232 21 S C 1.237 175.882 174.600 0.076 0.000 1.025 21 S CA 1.560 59.800 58.200 0.067 0.000 0.993 21 S CB -0.095 63.130 63.200 0.042 0.000 0.808 21 S HN 0.639 nan 8.310 nan 0.000 0.478 22 Q N -0.509 119.334 119.800 0.072 0.000 2.364 22 Q HA -0.066 4.275 4.340 0.003 0.000 0.209 22 Q C 2.147 178.252 176.000 0.175 0.000 0.977 22 Q CA 1.310 57.167 55.803 0.091 0.000 0.885 22 Q CB -0.372 28.411 28.738 0.075 0.000 0.941 22 Q HN 0.684 nan 8.270 nan 0.000 0.464 23 c N -1.147 117.561 118.600 0.180 0.000 2.514 23 c HA 0.005 4.576 4.570 0.003 0.000 0.271 23 c C 2.614 176.834 174.090 0.216 0.000 1.399 23 c CA -0.534 55.942 56.329 0.245 0.000 1.765 23 c CB -0.834 41.764 42.510 0.147 0.000 1.893 23 c HN 0.622 nan 8.230 nan 0.000 0.531 24 c N 0.035 118.762 118.600 0.213 0.000 2.425 24 c HA -0.104 4.468 4.570 0.003 0.000 0.277 24 c C 2.807 176.990 174.090 0.155 0.000 1.280 24 c CA 1.312 57.814 56.329 0.289 0.000 1.744 24 c CB -1.411 41.214 42.510 0.193 0.000 1.989 24 c HN 0.548 nan 8.230 nan 0.000 0.491 25 V N -0.472 119.402 119.914 -0.067 0.000 2.490 25 V HA -0.215 3.906 4.120 0.003 0.000 0.250 25 V C 1.882 177.725 176.094 -0.418 0.000 1.061 25 V CA 1.857 64.003 62.300 -0.257 0.000 1.064 25 V CB -0.448 31.114 31.823 -0.435 0.000 0.670 25 V HN 0.792 nan 8.190 nan 0.000 0.461 26 W N -1.009 120.123 121.300 -0.280 0.000 2.421 26 W HA -0.079 4.583 4.660 0.003 0.000 0.270 26 W C 2.063 178.328 176.519 -0.424 0.000 1.233 26 W CA 0.697 57.688 57.345 -0.590 0.000 1.226 26 W CB -0.512 28.526 29.460 -0.703 0.000 1.121 26 W HN 0.277 nan 8.180 nan 0.000 0.579 27 F N 0.486 120.477 119.950 0.069 0.000 2.234 27 F HA -0.189 4.340 4.527 0.003 0.000 0.299 27 F C 2.009 177.828 175.800 0.032 0.000 1.087 27 F CA 1.328 59.381 58.000 0.089 0.000 1.340 27 F CB -0.793 38.251 39.000 0.073 0.000 1.031 27 F HN -0.167 nan 8.300 nan 0.000 0.500 28 D N -0.386 120.073 120.400 0.099 0.000 2.123 28 D HA -0.121 4.521 4.640 0.003 0.000 0.200 28 D C 2.533 178.739 176.300 -0.157 0.000 0.976 28 D CA 1.377 55.399 54.000 0.035 0.000 0.831 28 D CB -0.754 40.093 40.800 0.079 0.000 0.974 28 D HN 0.268 nan 8.370 nan 0.000 0.469 29 V N 0.675 120.316 119.914 -0.456 0.000 2.809 29 V HA -0.094 4.027 4.120 0.003 0.000 0.256 29 V C 2.095 178.208 176.094 0.032 0.000 1.080 29 V CA 0.799 62.759 62.300 -0.566 0.000 1.102 29 V CB -0.293 31.097 31.823 -0.723 0.000 0.705 29 V HN 0.032 nan 8.190 nan 0.000 0.475 30 L N 1.333 122.694 121.223 0.231 0.000 1.994 30 L HA -0.119 4.223 4.340 0.003 0.000 0.208 30 L C 2.233 179.223 176.870 0.200 0.000 1.071 30 L CA 2.679 57.722 54.840 0.340 0.000 0.745 30 L CB -1.094 41.172 42.059 0.345 0.000 0.892 30 L HN 0.358 nan 8.230 nan 0.000 0.431 31 D N -0.496 120.002 120.400 0.163 0.000 2.117 31 D HA -0.210 4.432 4.640 0.003 0.000 0.197 31 D C 1.833 178.212 176.300 0.132 0.000 0.987 31 D CA 1.456 55.540 54.000 0.140 0.000 0.829 31 D CB -0.343 40.534 40.800 0.129 0.000 0.961 31 D HN 0.487 nan 8.370 nan 0.000 0.460 32 D N 0.614 121.091 120.400 0.128 0.000 2.084 32 D HA -0.103 4.539 4.640 0.003 0.000 0.194 32 D C 2.359 178.738 176.300 0.133 0.000 0.990 32 D CA 0.602 54.688 54.000 0.142 0.000 0.826 32 D CB -0.277 40.648 40.800 0.209 0.000 0.971 32 D HN 0.155 nan 8.370 nan 0.000 0.453 33 L N 0.167 121.469 121.223 0.132 0.000 2.017 33 L HA -0.186 4.156 4.340 0.003 0.000 0.208 33 L C 2.751 179.762 176.870 0.235 0.000 1.073 33 L CA 1.042 55.968 54.840 0.142 0.000 0.745 33 L CB -0.477 41.675 42.059 0.154 0.000 0.894 33 L HN 0.096 nan 8.230 nan 0.000 0.432 34 Q N -0.574 119.377 119.800 0.252 0.000 2.124 34 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 34 Q C 2.215 178.322 176.000 0.178 0.000 0.977 34 Q CA 2.018 57.970 55.803 0.249 0.000 0.850 34 Q CB -0.562 28.273 28.738 0.162 0.000 0.901 34 Q HN 0.507 nan 8.270 nan 0.000 0.429 35 T N 0.836 115.471 114.554 0.137 0.000 2.809 35 T HA -0.038 4.314 4.350 0.003 0.000 0.260 35 T C 1.399 176.153 174.700 0.090 0.000 1.039 35 T CA 1.489 63.650 62.100 0.101 0.000 1.141 35 T CB -0.054 68.867 68.868 0.087 0.000 0.869 35 T HN 0.352 nan 8.240 nan 0.000 0.437 36 N N 0.109 118.870 118.700 0.100 0.000 2.426 36 N HA 0.209 4.950 4.740 0.003 0.000 0.205 36 N C 1.421 176.973 175.510 0.071 0.000 1.040 36 N CA 0.130 53.230 53.050 0.083 0.000 0.990 36 N CB -0.328 38.214 38.487 0.091 0.000 1.215 36 N HN 0.091 nan 8.380 nan 0.000 0.491 37 F N 0.848 120.729 119.950 -0.115 0.000 2.091 37 F HA -0.160 4.368 4.527 0.003 0.000 0.299 37 F C 1.032 176.656 175.800 -0.293 0.000 1.103 37 F CA 1.500 59.341 58.000 -0.265 0.000 1.228 37 F CB -0.180 38.547 39.000 -0.455 0.000 0.984 37 F HN 0.141 nan 8.300 nan 0.000 0.477 38 Y N 0.767 121.086 120.300 0.032 0.000 2.461 38 Y HA 0.197 4.749 4.550 0.003 0.000 0.277 38 Y C 0.696 176.561 175.900 -0.060 0.000 1.182 38 Y CA -0.244 57.810 58.100 -0.078 0.000 1.276 38 Y CB -1.168 37.300 38.460 0.012 0.000 1.087 38 Y HN 0.198 nan 8.280 nan 0.000 0.519 39 Q N 0.087 119.925 119.800 0.063 0.000 2.451 39 Q HA -0.228 4.114 4.340 0.003 0.000 0.305 39 Q C 0.909 176.941 176.000 0.054 0.000 1.345 39 Q CA 0.811 56.637 55.803 0.039 0.000 0.854 39 Q CB -1.799 26.939 28.738 0.001 0.000 1.162 39 Q HN 0.730 nan 8.270 nan 0.000 0.440 40 G N -0.780 108.066 108.800 0.077 0.000 2.270 40 G HA2 -0.186 3.775 3.960 0.003 0.000 0.224 40 G HA3 -0.186 3.775 3.960 0.003 0.000 0.224 40 G C 0.158 175.092 174.900 0.058 0.000 1.079 40 G CA -0.082 45.055 45.100 0.061 0.000 0.807 40 G HN 0.835 nan 8.290 nan 0.000 0.492 41 S N -1.270 114.484 115.700 0.091 0.000 3.641 41 S HA -0.192 4.280 4.470 0.003 0.000 0.346 41 S C 1.061 175.649 174.600 -0.019 0.000 1.074 41 S CA 1.662 59.885 58.200 0.039 0.000 1.026 41 S CB -0.590 62.619 63.200 0.014 0.000 0.908 41 S HN 0.919 nan 8.310 nan 0.000 0.479 42 K N 0.415 120.818 120.400 0.004 0.000 2.090 42 K HA 0.458 4.780 4.320 0.003 0.000 0.250 42 K C 0.480 177.027 176.600 -0.089 0.000 1.004 42 K CA -0.753 55.516 56.287 -0.029 0.000 0.919 42 K CB 0.957 33.455 32.500 -0.002 0.000 1.045 42 K HN 0.349 nan 8.250 nan 0.000 0.471 43 c N 2.802 121.351 118.600 -0.084 0.000 2.376 43 c HA 0.355 4.927 4.570 0.003 0.000 0.341 43 c C -0.138 173.914 174.090 -0.063 0.000 1.106 43 c CA -0.156 56.109 56.329 -0.106 0.000 1.631 43 c CB -1.568 40.884 42.510 -0.096 0.000 1.649 43 c HN 0.700 nan 8.230 nan 0.000 0.456 44 E N 0.508 120.680 120.200 -0.046 0.000 2.524 44 E HA 0.250 4.601 4.350 0.003 0.000 0.219 44 E C 0.891 177.464 176.600 -0.045 0.000 0.776 44 E CA -0.415 55.961 56.400 -0.041 0.000 0.944 44 E CB 0.682 30.363 29.700 -0.033 0.000 1.719 44 E HN 0.241 nan 8.360 nan 0.000 0.384 45 S N 0.388 116.054 115.700 -0.057 0.000 2.380 45 S HA -0.107 4.364 4.470 0.003 0.000 0.229 45 S C -1.038 173.522 174.600 -0.066 0.000 1.043 45 S CA 2.005 60.164 58.200 -0.068 0.000 1.038 45 S CB -1.018 62.140 63.200 -0.070 0.000 0.872 45 S HN 0.191 nan 8.310 nan 0.000 0.456 46 P HA -0.065 nan 4.420 nan 0.000 0.216 46 P C 1.589 178.946 177.300 0.095 0.000 1.153 46 P CA 1.028 63.986 63.100 -0.236 0.000 0.858 46 P CB -0.108 31.186 31.700 -0.677 0.000 0.789 47 V N -0.129 119.895 119.914 0.184 0.000 2.295 47 V HA -0.238 3.884 4.120 0.003 0.000 0.246 47 V C 2.407 178.551 176.094 0.083 0.000 1.049 47 V CA 1.816 64.216 62.300 0.167 0.000 1.024 47 V CB -1.014 30.782 31.823 -0.044 0.000 0.648 47 V HN 0.086 nan 8.190 nan 0.000 0.447 48 R N 0.072 120.584 120.500 0.020 0.000 2.092 48 R HA -0.102 4.240 4.340 0.003 0.000 0.231 48 R C 2.401 178.706 176.300 0.007 0.000 1.119 48 R CA 0.984 57.079 56.100 -0.008 0.000 0.970 48 R CB -0.320 29.948 30.300 -0.053 0.000 0.864 48 R HN 0.408 nan 8.270 nan 0.000 0.440 49 K N 0.731 121.142 120.400 0.019 0.000 2.057 49 K HA -0.057 4.265 4.320 0.003 0.000 0.206 49 K C 2.031 178.674 176.600 0.071 0.000 1.050 49 K CA 0.708 57.012 56.287 0.028 0.000 0.935 49 K CB -0.262 32.261 32.500 0.038 0.000 0.715 49 K HN 0.153 nan 8.250 nan 0.000 0.439 50 I N 1.448 122.108 120.570 0.150 0.000 2.394 50 I HA -0.197 3.975 4.170 0.003 0.000 0.251 50 I C 2.113 178.288 176.117 0.098 0.000 1.136 50 I CA 0.957 62.353 61.300 0.160 0.000 1.425 50 I CB -0.462 37.709 38.000 0.286 0.000 1.079 50 I HN 0.087 nan 8.210 nan 0.000 0.425 51 L N -0.247 121.025 121.223 0.082 0.000 2.093 51 L HA -0.193 4.149 4.340 0.003 0.000 0.208 51 L C 2.684 179.600 176.870 0.078 0.000 1.085 51 L CA 1.051 55.937 54.840 0.077 0.000 0.755 51 L CB -0.496 41.601 42.059 0.063 0.000 0.904 51 L HN 0.147 nan 8.230 nan 0.000 0.435 52 R N 0.024 120.534 120.500 0.017 0.000 2.073 52 R HA -0.128 4.214 4.340 0.003 0.000 0.234 52 R C 2.301 178.476 176.300 -0.208 0.000 1.134 52 R CA 1.400 57.435 56.100 -0.108 0.000 0.952 52 R CB -0.354 29.829 30.300 -0.195 0.000 0.850 52 R HN 0.295 nan 8.270 nan 0.000 0.433 53 I N -0.077 120.444 120.570 -0.081 0.000 2.208 53 I HA -0.276 3.895 4.170 0.003 0.000 0.245 53 I C 2.435 178.591 176.117 0.066 0.000 1.097 53 I CA 1.065 62.355 61.300 -0.017 0.000 1.363 53 I CB -0.251 37.760 38.000 0.019 0.000 1.051 53 I HN 0.064 nan 8.210 nan 0.000 0.413 54 V N 0.479 120.452 119.914 0.099 0.000 2.427 54 V HA -0.288 3.834 4.120 0.003 0.000 0.248 54 V C 2.244 178.470 176.094 0.219 0.000 1.051 54 V CA 1.724 64.104 62.300 0.134 0.000 1.048 54 V CB -0.375 31.511 31.823 0.105 0.000 0.666 54 V HN 0.411 nan 8.190 nan 0.000 0.456 55 F N 1.401 121.398 119.950 0.079 0.000 2.084 55 F HA -0.133 4.395 4.527 0.002 0.000 0.296 55 F C 2.345 178.307 175.800 0.270 0.000 1.111 55 F CA 2.196 60.282 58.000 0.144 0.000 1.224 55 F CB -1.096 37.995 39.000 0.151 0.000 0.991 55 F HN 0.404 nan 8.300 nan 0.000 0.471 56 H N -1.582 117.441 119.070 -0.078 0.000 2.457 56 H HA -0.129 4.429 4.556 0.003 0.000 0.294 56 H C 1.617 176.935 175.328 -0.016 0.000 1.064 56 H CA 0.862 56.810 56.048 -0.167 0.000 1.330 56 H CB 0.028 29.756 29.762 -0.057 0.000 1.395 56 H HN 0.315 nan 8.280 nan 0.000 0.541 57 D N 0.666 121.171 120.400 0.174 0.000 2.120 57 D HA -0.055 4.587 4.640 0.003 0.000 0.202 57 D C 2.318 178.722 176.300 0.173 0.000 0.972 57 D CA 1.137 55.236 54.000 0.164 0.000 0.837 57 D CB -0.085 40.805 40.800 0.150 0.000 0.989 57 D HN 0.273 nan 8.370 nan 0.000 0.469 58 A N -0.016 122.914 122.820 0.182 0.000 1.968 58 A HA -0.018 4.303 4.320 0.003 0.000 0.217 58 A C 2.154 179.868 177.584 0.217 0.000 1.169 58 A CA 0.676 52.831 52.037 0.196 0.000 0.638 58 A CB -0.627 18.499 19.000 0.210 0.000 0.812 58 A HN 0.335 nan 8.150 nan 0.000 0.446 59 I N 0.382 121.061 120.570 0.181 0.000 2.916 59 I HA -0.010 4.162 4.170 0.003 0.000 0.267 59 I C 1.557 177.762 176.117 0.147 0.000 1.263 59 I CA 0.342 61.744 61.300 0.170 0.000 1.471 59 I CB -0.385 37.590 38.000 -0.041 0.000 1.089 59 I HN 0.186 nan 8.210 nan 0.000 0.468 60 G N 0.760 109.647 108.800 0.144 0.000 3.008 60 G HA2 0.226 4.188 3.960 0.003 0.000 0.272 60 G HA3 0.226 4.188 3.960 0.003 0.000 0.272 60 G C -0.800 174.217 174.900 0.195 0.000 0.764 60 G CA -0.052 45.129 45.100 0.134 0.000 2.029 60 G HN 0.171 nan 8.290 nan 0.000 0.587 61 F N 1.625 121.562 119.950 -0.021 0.000 2.722 61 F HA 0.548 5.076 4.527 0.003 0.000 0.336 61 F C -0.816 174.949 175.800 -0.058 0.000 1.216 61 F CA -1.167 56.798 58.000 -0.058 0.000 1.065 61 F CB 1.979 40.982 39.000 0.006 0.000 1.325 61 F HN 0.109 nan 8.300 nan 0.000 0.524 62 S N 7.912 123.276 115.700 -0.561 0.000 2.745 62 S HA 0.451 4.923 4.470 0.003 0.000 0.283 62 S C -2.312 171.972 174.600 -0.526 0.000 1.170 62 S CA -1.334 56.606 58.200 -0.434 0.000 1.119 62 S CB 1.374 64.428 63.200 -0.243 0.000 1.035 62 S HN 0.447 nan 8.310 nan 0.000 0.483 63 P HA -0.056 nan 4.420 nan 0.000 0.216 63 P C 1.405 178.572 177.300 -0.222 0.000 1.150 63 P CA 1.286 64.164 63.100 -0.370 0.000 0.837 63 P CB 0.173 31.718 31.700 -0.258 0.000 0.786 64 A N -1.145 121.570 122.820 -0.175 0.000 1.933 64 A HA -0.162 4.159 4.320 0.003 0.000 0.218 64 A C 2.045 179.559 177.584 -0.116 0.000 1.175 64 A CA 1.373 53.340 52.037 -0.116 0.000 0.628 64 A CB -1.535 17.413 19.000 -0.086 0.000 0.814 64 A HN 0.083 nan 8.150 nan 0.000 0.444 65 L N -0.391 120.744 121.223 -0.147 0.000 2.056 65 L HA -0.102 4.240 4.340 0.003 0.000 0.207 65 L C 2.719 179.517 176.870 -0.119 0.000 1.078 65 L CA 2.370 57.133 54.840 -0.127 0.000 0.749 65 L CB -1.065 40.899 42.059 -0.158 0.000 0.901 65 L HN 0.369 nan 8.230 nan 0.000 0.433 66 T N -0.561 113.894 114.554 -0.165 0.000 2.684 66 T HA -0.238 4.113 4.350 0.003 0.000 0.267 66 T C 1.923 176.576 174.700 -0.078 0.000 1.036 66 T CA 1.412 63.437 62.100 -0.125 0.000 1.148 66 T CB -0.430 68.335 68.868 -0.171 0.000 0.863 66 T HN 0.438 nan 8.240 nan 0.000 0.436 67 A N 1.287 124.055 122.820 -0.085 0.000 1.972 67 A HA 0.205 4.527 4.320 0.003 0.000 0.219 67 A C 2.321 179.879 177.584 -0.043 0.000 1.169 67 A CA 1.566 53.568 52.037 -0.058 0.000 0.635 67 A CB -0.746 18.218 19.000 -0.058 0.000 0.810 67 A HN 0.512 nan 8.150 nan 0.000 0.446 68 A N -1.591 121.202 122.820 -0.046 0.000 2.291 68 A HA 0.428 4.750 4.320 0.003 0.000 0.220 68 A C 1.674 179.246 177.584 -0.021 0.000 1.262 68 A CA 1.050 53.068 52.037 -0.032 0.000 0.867 68 A CB -1.198 17.781 19.000 -0.034 0.000 0.888 68 A HN 1.867 nan 8.150 nan 0.000 0.487 69 G N -1.302 107.487 108.800 -0.018 0.000 2.159 69 G HA2 -0.259 3.703 3.960 0.003 0.000 0.256 69 G HA3 -0.259 3.703 3.960 0.003 0.000 0.256 69 G C 0.108 175.015 174.900 0.011 0.000 0.977 69 G CA 0.507 45.605 45.100 -0.003 0.000 0.652 69 G HN 0.657 nan 8.290 nan 0.000 0.531 70 Q N -1.097 118.705 119.800 0.003 0.000 2.195 70 Q HA 0.650 4.992 4.340 0.003 0.000 0.250 70 Q C -0.318 175.720 176.000 0.063 0.000 0.988 70 Q CA -1.126 54.696 55.803 0.032 0.000 0.911 70 Q CB 1.375 30.117 28.738 0.007 0.000 1.258 70 Q HN 0.272 nan 8.270 nan 0.000 0.475 71 F N 0.608 120.538 119.950 -0.033 0.000 2.504 71 F HA 0.289 4.818 4.527 0.003 0.000 0.369 71 F C 0.882 176.656 175.800 -0.043 0.000 1.082 71 F CA -0.190 57.792 58.000 -0.031 0.000 1.216 71 F CB 0.718 39.707 39.000 -0.018 0.000 1.108 71 F HN 0.629 nan 8.300 nan 0.000 0.554 72 G N 3.199 111.600 108.800 -0.665 0.000 3.088 72 G HA2 0.430 4.391 3.960 0.003 0.000 0.217 72 G HA3 0.430 4.391 3.960 0.003 0.000 0.217 72 G C 0.449 174.908 174.900 -0.734 0.000 1.159 72 G CA 0.208 44.955 45.100 -0.587 0.000 0.760 72 G HN 1.411 nan 8.290 nan 0.000 0.550 73 G N -1.881 106.096 108.800 -1.372 0.000 2.674 73 G HA2 0.339 4.301 3.960 0.003 0.000 0.686 73 G HA3 0.339 4.301 3.960 0.003 0.000 0.686 73 G C 0.537 175.309 174.900 -0.213 0.000 1.195 73 G CA -0.234 44.479 45.100 -0.645 0.000 0.776 73 G HN 0.884 nan 8.290 nan 0.000 0.654 74 G N -0.060 108.833 108.800 0.154 0.000 3.189 74 G HA2 0.635 4.597 3.960 0.003 0.000 0.225 74 G HA3 0.635 4.597 3.960 0.003 0.000 0.225 74 G C 1.595 176.596 174.900 0.169 0.000 1.159 74 G CA 1.622 46.851 45.100 0.215 0.000 0.763 74 G HN 2.609 nan 8.290 nan 0.000 0.549 75 G N 0.212 109.153 108.800 0.234 0.000 2.531 75 G HA2 0.096 4.057 3.960 0.003 0.000 0.274 75 G HA3 0.096 4.057 3.960 0.003 0.000 0.274 75 G C 0.865 175.899 174.900 0.224 0.000 1.159 75 G CA 0.209 45.385 45.100 0.127 0.000 0.969 75 G HN 1.341 nan 8.290 nan 0.000 0.554 76 A N 1.157 124.140 122.820 0.272 0.000 3.074 76 A HA 0.496 4.817 4.320 0.003 0.000 0.251 76 A C 1.189 178.976 177.584 0.340 0.000 1.695 76 A CA 1.327 53.518 52.037 0.257 0.000 1.343 76 A CB -0.680 18.409 19.000 0.147 0.000 1.078 76 A HN 1.038 nan 8.150 nan 0.000 0.644 77 D N -0.995 119.636 120.400 0.385 0.000 2.369 77 D HA 0.218 4.859 4.640 0.003 0.000 0.211 77 D C 1.081 177.567 176.300 0.310 0.000 1.077 77 D CA 0.479 54.729 54.000 0.416 0.000 0.842 77 D CB -0.349 40.705 40.800 0.422 0.000 0.947 77 D HN 0.730 nan 8.370 nan 0.000 0.509 78 G N 0.798 109.753 108.800 0.258 0.000 2.153 78 G HA2 -0.371 3.590 3.960 0.003 0.000 0.252 78 G HA3 -0.371 3.590 3.960 0.003 0.000 0.252 78 G C 1.163 176.208 174.900 0.241 0.000 0.994 78 G CA 0.935 46.188 45.100 0.254 0.000 0.698 78 G HN 0.644 nan 8.290 nan 0.000 0.521 79 S N -0.596 115.263 115.700 0.265 0.000 2.447 79 S HA 0.088 4.560 4.470 0.003 0.000 0.233 79 S C 2.188 176.909 174.600 0.202 0.000 1.006 79 S CA 1.128 59.522 58.200 0.324 0.000 0.957 79 S CB -0.086 63.346 63.200 0.385 0.000 0.773 79 S HN 0.847 nan 8.310 nan 0.000 0.507 80 I N 0.632 121.274 120.570 0.120 0.000 2.567 80 I HA -0.079 4.093 4.170 0.003 0.000 0.257 80 I C 1.808 177.898 176.117 -0.046 0.000 1.184 80 I CA 1.178 62.500 61.300 0.037 0.000 1.451 80 I CB -0.030 38.001 38.000 0.051 0.000 1.089 80 I HN 0.344 nan 8.210 nan 0.000 0.441 81 I N 0.041 120.546 120.570 -0.110 0.000 2.499 81 I HA -0.052 4.120 4.170 0.003 0.000 0.243 81 I C 2.654 178.608 176.117 -0.272 0.000 1.085 81 I CA 0.896 62.009 61.300 -0.312 0.000 1.422 81 I CB -0.625 36.945 38.000 -0.716 0.000 1.165 81 I HN 0.103 nan 8.210 nan 0.000 0.440 82 A N 0.076 122.810 122.820 -0.144 0.000 1.978 82 A HA -0.186 4.136 4.320 0.003 0.000 0.220 82 A C 1.437 178.749 177.584 -0.453 0.000 1.170 82 A CA 1.549 53.496 52.037 -0.150 0.000 0.636 82 A CB -0.611 18.323 19.000 -0.109 0.000 0.810 82 A HN 0.504 nan 8.150 nan 0.000 0.448 83 H N -0.687 118.404 119.070 0.036 0.000 2.528 83 H HA 0.193 4.751 4.556 0.003 0.000 0.256 83 H C 1.484 176.779 175.328 -0.055 0.000 1.204 83 H CA 0.508 56.560 56.048 0.006 0.000 0.955 83 H CB 0.062 29.842 29.762 0.030 0.000 1.817 83 H HN 0.633 nan 8.280 nan 0.000 0.579 84 S N 0.648 116.335 115.700 -0.020 0.000 2.383 84 S HA -0.256 4.216 4.470 0.003 0.000 0.229 84 S C 1.849 176.410 174.600 -0.064 0.000 1.030 84 S CA 1.483 59.645 58.200 -0.065 0.000 1.002 84 S CB -0.384 62.766 63.200 -0.084 0.000 0.829 84 S HN 0.675 nan 8.310 nan 0.000 0.467 85 N N 2.622 121.307 118.700 -0.026 0.000 2.137 85 N HA -0.165 4.577 4.740 0.003 0.000 0.190 85 N C 1.786 177.275 175.510 -0.035 0.000 1.017 85 N CA 1.628 54.668 53.050 -0.018 0.000 0.859 85 N CB -0.716 37.778 38.487 0.013 0.000 1.002 85 N HN 0.742 nan 8.380 nan 0.000 0.428 86 I N -2.000 118.545 120.570 -0.042 0.000 2.810 86 I HA 0.167 4.339 4.170 0.003 0.000 0.262 86 I C 1.700 177.603 176.117 -0.356 0.000 1.131 86 I CA 0.646 61.895 61.300 -0.085 0.000 1.453 86 I CB -0.105 37.897 38.000 0.004 0.000 1.161 86 I HN -0.005 nan 8.210 nan 0.000 0.444 87 E N 1.369 121.280 120.200 -0.482 0.000 2.208 87 E HA -0.015 4.337 4.350 0.003 0.000 0.193 87 E C 1.992 178.136 176.600 -0.760 0.000 0.988 87 E CA 0.973 56.740 56.400 -1.055 0.000 0.828 87 E CB -0.123 29.253 29.700 -0.540 0.000 0.763 87 E HN 0.542 nan 8.360 nan 0.000 0.478 88 L N 0.269 121.294 121.223 -0.331 0.000 2.610 88 L HA 0.060 4.402 4.340 0.003 0.000 0.232 88 L C 2.028 178.842 176.870 -0.093 0.000 1.149 88 L CA -0.038 54.707 54.840 -0.158 0.000 0.872 88 L CB -0.147 41.863 42.059 -0.083 0.000 0.992 88 L HN 0.092 nan 8.230 nan 0.000 0.447 89 A N -0.532 122.217 122.820 -0.117 0.000 2.178 89 A HA 0.083 4.405 4.320 0.003 0.000 0.211 89 A C 0.685 178.362 177.584 0.155 0.000 1.157 89 A CA -0.116 51.933 52.037 0.020 0.000 0.780 89 A CB -0.084 18.943 19.000 0.046 0.000 0.828 89 A HN 0.128 nan 8.150 nan 0.000 0.476 90 F N 0.181 120.140 119.950 0.014 0.000 2.563 90 F HA 0.231 4.760 4.527 0.003 0.000 0.363 90 F C -1.184 174.614 175.800 -0.002 0.000 1.123 90 F CA -2.078 55.922 58.000 -0.000 0.000 1.307 90 F CB -0.257 38.736 39.000 -0.011 0.000 1.115 90 F HN 0.011 nan 8.300 nan 0.000 0.592 91 P HA -0.184 nan 4.420 nan 0.000 0.216 91 P C 1.125 178.480 177.300 0.091 0.000 1.150 91 P CA 2.334 65.481 63.100 0.077 0.000 0.843 91 P CB 0.132 31.845 31.700 0.021 0.000 0.787 92 A N -1.350 121.532 122.820 0.103 0.000 2.206 92 A HA -0.025 4.297 4.320 0.003 0.000 0.211 92 A C 1.499 179.207 177.584 0.206 0.000 1.158 92 A CA 0.847 52.947 52.037 0.106 0.000 0.761 92 A CB -0.790 18.163 19.000 -0.078 0.000 0.801 92 A HN 0.105 nan 8.150 nan 0.000 0.473 93 N N 0.548 119.361 118.700 0.188 0.000 2.321 93 N HA 0.153 4.895 4.740 0.003 0.000 0.242 93 N C 0.520 176.099 175.510 0.114 0.000 1.141 93 N CA 0.383 53.550 53.050 0.194 0.000 0.864 93 N CB 0.577 39.142 38.487 0.129 0.000 1.100 93 N HN 0.377 nan 8.380 nan 0.000 0.510 94 G N -1.297 107.565 108.800 0.105 0.000 2.539 94 G HA2 0.415 4.377 3.960 0.003 0.000 0.258 94 G HA3 0.415 4.377 3.960 0.003 0.000 0.258 94 G C 0.959 175.896 174.900 0.063 0.000 1.202 94 G CA 0.155 45.296 45.100 0.069 0.000 0.851 94 G HN 0.210 nan 8.290 nan 0.000 0.556 95 G N -0.488 108.341 108.800 0.050 0.000 2.160 95 G HA2 -0.248 3.714 3.960 0.003 0.000 0.251 95 G HA3 -0.248 3.714 3.960 0.003 0.000 0.251 95 G C 0.811 175.733 174.900 0.037 0.000 1.008 95 G CA 0.673 45.802 45.100 0.048 0.000 0.724 95 G HN 0.694 nan 8.290 nan 0.000 0.514 96 L N -0.468 120.775 121.223 0.033 0.000 2.672 96 L HA 0.108 4.450 4.340 0.003 0.000 0.236 96 L C 2.694 179.575 176.870 0.018 0.000 1.092 96 L CA 0.890 55.745 54.840 0.025 0.000 0.887 96 L CB -0.258 41.816 42.059 0.025 0.000 1.168 96 L HN 0.231 nan 8.230 nan 0.000 0.502 97 T N -0.329 114.232 114.554 0.013 0.000 2.665 97 T HA -0.214 4.137 4.350 0.003 0.000 0.268 97 T C 1.291 175.995 174.700 0.007 0.000 1.035 97 T CA 1.856 63.957 62.100 0.001 0.000 1.151 97 T CB -0.225 68.644 68.868 0.001 0.000 0.862 97 T HN 0.259 nan 8.240 nan 0.000 0.438 98 D N 0.917 121.329 120.400 0.020 0.000 2.117 98 D HA -0.060 4.582 4.640 0.003 0.000 0.197 98 D C 2.379 178.709 176.300 0.051 0.000 0.987 98 D CA 1.290 55.306 54.000 0.028 0.000 0.829 98 D CB -0.681 40.136 40.800 0.028 0.000 0.961 98 D HN 0.375 nan 8.370 nan 0.000 0.460 99 T N 1.377 115.972 114.554 0.069 0.000 2.777 99 T HA -0.063 4.289 4.350 0.003 0.000 0.266 99 T C 2.009 176.755 174.700 0.077 0.000 1.040 99 T CA 0.289 62.475 62.100 0.144 0.000 1.141 99 T CB 0.038 68.996 68.868 0.149 0.000 0.868 99 T HN 0.074 nan 8.240 nan 0.000 0.444 100 I N 1.649 122.224 120.570 0.008 0.000 2.208 100 I HA -0.107 4.064 4.170 0.003 0.000 0.245 100 I C 2.501 178.563 176.117 -0.091 0.000 1.097 100 I CA 1.389 62.650 61.300 -0.064 0.000 1.363 100 I CB -0.972 36.985 38.000 -0.072 0.000 1.051 100 I HN 0.250 nan 8.210 nan 0.000 0.413 101 E N 0.760 120.932 120.200 -0.047 0.000 2.106 101 E HA -0.108 4.243 4.350 0.003 0.000 0.192 101 E C 2.314 178.896 176.600 -0.030 0.000 0.984 101 E CA 1.279 57.652 56.400 -0.045 0.000 0.806 101 E CB -0.169 29.520 29.700 -0.018 0.000 0.750 101 E HN 0.454 nan 8.360 nan 0.000 0.458 102 A N 1.055 123.881 122.820 0.011 0.000 1.930 102 A HA -0.104 4.218 4.320 0.003 0.000 0.217 102 A C 2.360 179.902 177.584 -0.070 0.000 1.175 102 A CA 0.920 52.979 52.037 0.037 0.000 0.627 102 A CB -0.607 18.511 19.000 0.195 0.000 0.815 102 A HN 0.168 nan 8.150 nan 0.000 0.443 103 L N -1.216 119.913 121.223 -0.156 0.000 2.093 103 L HA -0.125 4.217 4.340 0.003 0.000 0.208 103 L C 2.765 179.548 176.870 -0.145 0.000 1.085 103 L CA 1.381 56.078 54.840 -0.238 0.000 0.755 103 L CB -0.430 41.471 42.059 -0.263 0.000 0.904 103 L HN 0.436 nan 8.230 nan 0.000 0.435 104 R N 0.414 120.806 120.500 -0.179 0.000 2.080 104 R HA -0.213 4.128 4.340 0.003 0.000 0.236 104 R C 2.325 178.643 176.300 0.030 0.000 1.137 104 R CA 1.692 57.692 56.100 -0.167 0.000 0.943 104 R CB -0.289 29.902 30.300 -0.181 0.000 0.846 104 R HN 0.346 nan 8.270 nan 0.000 0.431 105 A N 0.176 123.000 122.820 0.007 0.000 1.933 105 A HA -0.115 4.207 4.320 0.003 0.000 0.218 105 A C 2.285 179.900 177.584 0.051 0.000 1.175 105 A CA 1.640 53.695 52.037 0.031 0.000 0.628 105 A CB -0.514 18.495 19.000 0.015 0.000 0.814 105 A HN 0.250 nan 8.150 nan 0.000 0.444 106 V N -0.196 119.749 119.914 0.051 0.000 2.358 106 V HA -0.160 3.961 4.120 0.003 0.000 0.246 106 V C 2.825 179.023 176.094 0.173 0.000 1.047 106 V CA 1.932 64.301 62.300 0.116 0.000 1.035 106 V CB -1.416 30.434 31.823 0.045 0.000 0.658 106 V HN 0.610 nan 8.190 nan 0.000 0.452 107 G N -0.213 108.697 108.800 0.184 0.000 2.421 107 G HA2 -0.227 3.735 3.960 0.003 0.000 0.216 107 G HA3 -0.227 3.735 3.960 0.003 0.000 0.216 107 G C 1.600 176.581 174.900 0.136 0.000 1.171 107 G CA 1.061 46.304 45.100 0.238 0.000 0.775 107 G HN 0.475 nan 8.290 nan 0.000 0.543 108 I N 0.898 121.563 120.570 0.158 0.000 2.252 108 I HA -0.154 4.018 4.170 0.003 0.000 0.245 108 I C 2.449 178.556 176.117 -0.017 0.000 1.102 108 I CA 0.834 62.166 61.300 0.052 0.000 1.385 108 I CB -0.185 37.864 38.000 0.082 0.000 1.064 108 I HN 0.064 nan 8.210 nan 0.000 0.414 109 N N 0.196 118.875 118.700 -0.035 0.000 2.166 109 N HA -0.176 4.565 4.740 0.003 0.000 0.186 109 N C 1.595 176.933 175.510 -0.286 0.000 1.019 109 N CA 1.427 54.378 53.050 -0.165 0.000 0.856 109 N CB -0.405 37.949 38.487 -0.222 0.000 0.993 109 N HN 0.484 nan 8.380 nan 0.000 0.426 110 H N -1.449 117.563 119.070 -0.097 0.000 2.575 110 H HA 0.333 4.891 4.556 0.003 0.000 0.267 110 H C 0.932 176.144 175.328 -0.194 0.000 0.966 110 H CA 0.430 56.382 56.048 -0.160 0.000 1.165 110 H CB 0.287 29.913 29.762 -0.227 0.000 1.433 110 H HN 0.210 nan 8.280 nan 0.000 0.544 111 G N 1.208 109.967 108.800 -0.069 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 0.196 175.009 174.900 -0.146 0.000 1.055 111 G CA 0.404 45.438 45.100 -0.110 0.000 0.851 111 G HN 0.457 nan 8.290 nan 0.000 0.500 112 V N -2.075 117.747 119.914 -0.154 0.000 2.850 112 V HA 0.940 5.061 4.120 0.003 0.000 0.315 112 V C 0.820 176.876 176.094 -0.063 0.000 1.064 112 V CA -0.293 61.915 62.300 -0.154 0.000 0.979 112 V CB 1.648 33.256 31.823 -0.359 0.000 1.039 112 V HN 1.413 nan 8.190 nan 0.000 0.452 113 S N 1.635 117.345 115.700 0.016 0.000 2.585 113 S HA 0.335 4.807 4.470 0.003 0.000 0.273 113 S C 0.582 175.246 174.600 0.107 0.000 1.339 113 S CA -0.230 57.947 58.200 -0.039 0.000 1.028 113 S CB 0.340 63.553 63.200 0.021 0.000 0.906 113 S HN 0.582 nan 8.310 nan 0.000 0.528 114 F N 2.037 122.033 119.950 0.076 0.000 2.171 114 F HA 0.114 4.643 4.527 0.003 0.000 0.300 114 F C 2.641 178.494 175.800 0.088 0.000 1.090 114 F CA 0.950 58.993 58.000 0.072 0.000 1.293 114 F CB -1.531 37.497 39.000 0.046 0.000 1.013 114 F HN 0.810 nan 8.300 nan 0.000 0.486 115 G N -0.398 108.562 108.800 0.267 0.000 2.418 115 G HA2 -0.225 3.736 3.960 0.003 0.000 0.217 115 G HA3 -0.225 3.736 3.960 0.003 0.000 0.217 115 G C 1.431 176.396 174.900 0.110 0.000 1.158 115 G CA 1.039 46.233 45.100 0.156 0.000 0.771 115 G HN 0.224 nan 8.290 nan 0.000 0.545 116 D N 0.026 120.507 120.400 0.136 0.000 2.117 116 D HA -0.073 4.568 4.640 0.003 0.000 0.198 116 D C 2.398 178.869 176.300 0.285 0.000 0.982 116 D CA 0.449 54.559 54.000 0.183 0.000 0.828 116 D CB -0.349 40.628 40.800 0.295 0.000 0.967 116 D HN 0.223 nan 8.370 nan 0.000 0.464 117 L N 0.831 122.281 121.223 0.379 0.000 2.042 117 L HA -0.115 4.226 4.340 0.003 0.000 0.210 117 L C 2.096 179.092 176.870 0.210 0.000 1.076 117 L CA 1.369 56.434 54.840 0.375 0.000 0.749 117 L CB -0.428 41.826 42.059 0.325 0.000 0.893 117 L HN 0.000 nan 8.230 nan 0.000 0.432 118 I N -0.953 119.709 120.570 0.154 0.000 2.226 118 I HA -0.265 3.907 4.170 0.003 0.000 0.245 118 I C 2.410 178.572 176.117 0.075 0.000 1.100 118 I CA 0.808 62.159 61.300 0.086 0.000 1.374 118 I CB -0.364 37.688 38.000 0.085 0.000 1.057 118 I HN 0.366 nan 8.210 nan 0.000 0.413 119 Q N -0.133 119.727 119.800 0.101 0.000 2.119 119 Q HA -0.190 4.151 4.340 0.003 0.000 0.201 119 Q C 2.111 178.124 176.000 0.021 0.000 0.972 119 Q CA 1.627 57.485 55.803 0.093 0.000 0.847 119 Q CB -0.498 28.326 28.738 0.143 0.000 0.903 119 Q HN 0.455 nan 8.270 nan 0.000 0.433 120 F N 1.170 120.956 119.950 -0.273 0.000 2.084 120 F HA -0.064 4.465 4.527 0.003 0.000 0.296 120 F C 2.166 177.769 175.800 -0.328 0.000 1.111 120 F CA 1.311 58.865 58.000 -0.742 0.000 1.224 120 F CB -0.430 37.941 39.000 -1.049 0.000 0.991 120 F HN 0.035 nan 8.300 nan 0.000 0.471 121 A N -0.739 122.010 122.820 -0.118 0.000 2.019 121 A HA -0.157 4.165 4.320 0.003 0.000 0.219 121 A C 2.149 179.718 177.584 -0.026 0.000 1.164 121 A CA 2.173 54.169 52.037 -0.067 0.000 0.644 121 A CB -1.370 17.605 19.000 -0.042 0.000 0.805 121 A HN 0.459 nan 8.150 nan 0.000 0.449 122 T N 0.077 114.596 114.554 -0.058 0.000 2.737 122 T HA 0.032 4.383 4.350 0.003 0.000 0.265 122 T C 2.287 176.900 174.700 -0.144 0.000 1.038 122 T CA 1.482 63.555 62.100 -0.044 0.000 1.144 122 T CB -0.420 68.439 68.868 -0.015 0.000 0.866 122 T HN 0.592 nan 8.240 nan 0.000 0.434 123 A N 0.981 123.660 122.820 -0.236 0.000 1.902 123 A HA -0.051 4.271 4.320 0.003 0.000 0.217 123 A C 2.574 179.950 177.584 -0.348 0.000 1.181 123 A CA 1.390 53.261 52.037 -0.277 0.000 0.623 123 A CB -1.020 17.798 19.000 -0.304 0.000 0.818 123 A HN 0.347 nan 8.150 nan 0.000 0.443 124 V N -0.102 119.518 119.914 -0.489 0.000 2.307 124 V HA -0.162 3.960 4.120 0.003 0.000 0.245 124 V C 2.855 178.725 176.094 -0.372 0.000 1.045 124 V CA 1.953 63.997 62.300 -0.427 0.000 1.024 124 V CB -1.535 29.988 31.823 -0.499 0.000 0.651 124 V HN 0.602 nan 8.190 nan 0.000 0.449 125 G N -0.722 107.852 108.800 -0.376 0.000 2.440 125 G HA2 -0.284 3.678 3.960 0.003 0.000 0.218 125 G HA3 -0.284 3.678 3.960 0.003 0.000 0.218 125 G C 1.620 176.270 174.900 -0.417 0.000 1.154 125 G CA 1.139 45.827 45.100 -0.687 0.000 0.767 125 G HN 0.399 nan 8.290 nan 0.000 0.552 126 M N 1.579 121.017 119.600 -0.270 0.000 2.213 126 M HA -0.087 4.395 4.480 0.003 0.000 0.263 126 M C 2.932 179.092 176.300 -0.232 0.000 1.062 126 M CA 1.559 56.715 55.300 -0.241 0.000 1.105 126 M CB -0.291 32.173 32.600 -0.227 0.000 1.385 126 M HN 0.446 nan 8.290 nan 0.000 0.417 127 S N 0.051 115.613 115.700 -0.229 0.000 2.500 127 S HA -0.117 4.354 4.470 0.003 0.000 0.239 127 S C 1.082 175.583 174.600 -0.165 0.000 0.989 127 S CA 1.311 59.405 58.200 -0.178 0.000 0.951 127 S CB -0.900 62.200 63.200 -0.166 0.000 0.759 127 S HN 0.585 nan 8.310 nan 0.000 0.523 128 N N -0.175 118.394 118.700 -0.218 0.000 2.412 128 N HA 0.163 4.905 4.740 0.003 0.000 0.184 128 N C -0.605 174.823 175.510 -0.136 0.000 1.101 128 N CA 0.136 53.074 53.050 -0.186 0.000 0.881 128 N CB 0.119 38.444 38.487 -0.270 0.000 0.969 128 N HN 0.346 nan 8.380 nan 0.000 0.459 129 c N 2.198 120.719 118.600 -0.131 0.000 2.281 129 c HA 0.377 4.949 4.570 0.003 0.000 0.325 129 c C -2.221 171.846 174.090 -0.037 0.000 1.282 129 c CA -1.940 54.342 56.329 -0.078 0.000 1.640 129 c CB 0.904 43.368 42.510 -0.077 0.000 2.288 129 c HN 0.157 nan 8.230 nan 0.000 0.507 130 P HA 0.218 nan 4.420 nan 0.000 0.264 130 P C 0.962 178.294 177.300 0.053 0.000 1.183 130 P CA 1.779 64.885 63.100 0.009 0.000 0.763 130 P CB 0.311 32.014 31.700 0.005 0.000 0.807 131 G N 1.600 110.435 108.800 0.059 0.000 2.217 131 G HA2 -0.234 3.728 3.960 0.003 0.000 0.246 131 G HA3 -0.234 3.728 3.960 0.003 0.000 0.246 131 G C 0.394 175.409 174.900 0.192 0.000 0.990 131 G CA -0.045 45.125 45.100 0.116 0.000 0.627 131 G HN 0.574 nan 8.290 nan 0.000 0.522 132 S N 2.989 118.734 115.700 0.074 0.000 2.572 132 S HA 0.514 4.986 4.470 0.003 0.000 0.279 132 S C -1.208 173.355 174.600 -0.063 0.000 1.341 132 S CA -0.188 57.946 58.200 -0.110 0.000 1.043 132 S CB 1.481 64.520 63.200 -0.268 0.000 0.887 132 S HN 0.527 nan 8.310 nan 0.000 0.516 133 P HA 0.265 nan 4.420 nan 0.000 0.276 133 P C -0.954 176.310 177.300 -0.061 0.000 1.261 133 P CA -0.650 62.440 63.100 -0.017 0.000 0.800 133 P CB 0.628 32.356 31.700 0.048 0.000 1.066 134 R N 0.806 121.283 120.500 -0.037 0.000 2.210 134 R HA 0.325 4.667 4.340 0.003 0.000 0.338 134 R C -0.216 176.055 176.300 -0.050 0.000 1.062 134 R CA -0.827 55.243 56.100 -0.050 0.000 0.902 134 R CB -0.010 30.273 30.300 -0.027 0.000 1.050 134 R HN 0.350 nan 8.270 nan 0.000 0.461 135 L N 2.349 123.528 121.223 -0.074 0.000 2.417 135 L HA 0.096 4.438 4.340 0.003 0.000 0.268 135 L C 0.895 177.744 176.870 -0.034 0.000 1.158 135 L CA 0.262 55.059 54.840 -0.070 0.000 0.819 135 L CB 0.635 42.634 42.059 -0.100 0.000 1.112 135 L HN 0.528 nan 8.230 nan 0.000 0.458 136 E N 1.657 121.838 120.200 -0.030 0.000 2.398 136 E HA 0.066 4.418 4.350 0.003 0.000 0.263 136 E C -1.511 175.116 176.600 0.045 0.000 1.046 136 E CA -0.124 56.270 56.400 -0.011 0.000 0.908 136 E CB 0.509 30.185 29.700 -0.041 0.000 0.963 136 E HN 0.355 nan 8.360 nan 0.000 0.431 137 F N 5.558 125.434 119.950 -0.123 0.000 2.579 137 F HA 0.359 4.888 4.527 0.003 0.000 0.325 137 F C -2.030 173.659 175.800 -0.185 0.000 1.162 137 F CA -1.038 56.865 58.000 -0.162 0.000 0.946 137 F CB 0.761 39.669 39.000 -0.154 0.000 1.211 137 F HN 0.304 nan 8.300 nan 0.000 0.447 138 L N 4.605 125.288 121.223 -0.901 0.000 2.334 138 L HA 0.655 4.997 4.340 0.003 0.000 0.276 138 L C 0.141 176.347 176.870 -1.108 0.000 1.014 138 L CA -0.417 53.935 54.840 -0.813 0.000 0.815 138 L CB 1.816 43.627 42.059 -0.413 0.000 1.268 138 L HN 0.705 nan 8.230 nan 0.000 0.428 139 T N 0.479 114.549 114.554 -0.807 0.000 2.924 139 T HA 0.680 5.032 4.350 0.003 0.000 0.291 139 T C 0.444 175.006 174.700 -0.230 0.000 1.045 139 T CA 0.301 62.090 62.100 -0.519 0.000 1.015 139 T CB 1.475 70.143 68.868 -0.333 0.000 1.103 139 T HN 0.863 nan 8.240 nan 0.000 0.496 140 G N 2.232 110.970 108.800 -0.104 0.000 2.260 140 G HA2 -0.126 3.836 3.960 0.003 0.000 0.179 140 G HA3 -0.126 3.836 3.960 0.003 0.000 0.179 140 G C 0.099 174.955 174.900 -0.073 0.000 1.002 140 G CA -0.540 44.524 45.100 -0.060 0.000 0.677 140 G HN 0.805 nan 8.290 nan 0.000 0.486 141 R N 1.504 121.892 120.500 -0.187 0.000 2.484 141 R HA 0.376 4.717 4.340 0.003 0.000 0.293 141 R C 0.970 177.278 176.300 0.013 0.000 1.023 141 R CA 0.689 56.623 56.100 -0.276 0.000 1.037 141 R CB 0.711 30.608 30.300 -0.671 0.000 0.951 141 R HN 0.263 nan 8.270 nan 0.000 0.418 142 S N 1.563 117.383 115.700 0.200 0.000 2.558 142 S HA -0.093 4.378 4.470 0.003 0.000 0.291 142 S C 1.173 175.859 174.600 0.144 0.000 1.306 142 S CA -0.278 58.023 58.200 0.169 0.000 1.056 142 S CB 0.451 63.773 63.200 0.204 0.000 0.836 142 S HN 0.637 nan 8.310 nan 0.000 0.504 143 N N 2.707 121.443 118.700 0.059 0.000 2.494 143 N HA 0.030 4.771 4.740 0.003 0.000 0.182 143 N C -0.213 175.326 175.510 0.048 0.000 1.076 143 N CA 0.295 53.347 53.050 0.003 0.000 0.908 143 N CB 0.061 38.478 38.487 -0.117 0.000 0.967 143 N HN 0.433 nan 8.380 nan 0.000 0.449 144 S N -0.182 115.569 115.700 0.085 0.000 2.523 144 S HA 0.422 4.894 4.470 0.003 0.000 0.275 144 S C -0.235 174.466 174.600 0.168 0.000 1.281 144 S CA -0.706 57.555 58.200 0.102 0.000 1.050 144 S CB 1.080 64.326 63.200 0.077 0.000 0.937 144 S HN 0.393 nan 8.310 nan 0.000 0.492 145 S N 2.870 118.703 115.700 0.222 0.000 2.618 145 S HA 0.643 5.115 4.470 0.003 0.000 0.277 145 S C -1.361 173.442 174.600 0.338 0.000 1.138 145 S CA -1.101 57.274 58.200 0.293 0.000 0.844 145 S CB 1.323 64.738 63.200 0.358 0.000 1.127 145 S HN 0.617 nan 8.310 nan 0.000 0.474 146 Q N 0.351 120.252 119.800 0.168 0.000 2.351 146 Q HA 0.579 4.921 4.340 0.003 0.000 0.273 146 Q C -2.815 173.091 176.000 -0.156 0.000 1.077 146 Q CA -2.460 53.246 55.803 -0.161 0.000 0.843 146 Q CB 1.684 30.143 28.738 -0.465 0.000 1.367 146 Q HN 0.421 nan 8.270 nan 0.000 0.449 147 P HA -0.063 nan 4.420 nan 0.000 0.266 147 P C -0.774 176.654 177.300 0.214 0.000 1.195 147 P CA 0.068 63.072 63.100 -0.160 0.000 0.768 147 P CB 0.711 32.299 31.700 -0.188 0.000 0.838 148 S N 3.946 119.808 115.700 0.270 0.000 2.562 148 S HA 0.211 4.683 4.470 0.003 0.000 0.281 148 S C -2.135 172.657 174.600 0.320 0.000 1.333 148 S CA -1.055 57.326 58.200 0.301 0.000 1.052 148 S CB -0.599 62.798 63.200 0.328 0.000 0.884 148 S HN 0.205 nan 8.310 nan 0.000 0.506 149 P HA 0.225 nan 4.420 nan 0.000 0.270 149 P C -2.305 174.938 177.300 -0.095 0.000 1.223 149 P CA -1.074 62.067 63.100 0.068 0.000 0.785 149 P CB -0.071 31.617 31.700 -0.020 0.000 0.923 150 P HA 0.007 nan 4.420 nan 0.000 0.277 150 P C -0.367 176.649 177.300 -0.474 0.000 1.271 150 P CA -0.021 62.603 63.100 -0.793 0.000 0.795 150 P CB 0.281 31.631 31.700 -0.583 0.000 1.101 151 S N -1.660 113.740 115.700 -0.500 0.000 3.476 151 S HA -0.143 4.329 4.470 0.003 0.000 0.309 151 S C 0.834 175.321 174.600 -0.188 0.000 1.222 151 S CA 0.769 58.807 58.200 -0.269 0.000 0.922 151 S CB -2.272 60.821 63.200 -0.180 0.000 1.023 151 S HN 0.505 nan 8.310 nan 0.000 0.591 152 L N -0.324 120.779 121.223 -0.201 0.000 2.640 152 L HA 0.373 4.714 4.340 0.003 0.000 0.230 152 L C 0.510 177.313 176.870 -0.113 0.000 1.123 152 L CA 0.362 55.133 54.840 -0.114 0.000 0.900 152 L CB 0.112 42.122 42.059 -0.082 0.000 1.146 152 L HN 0.370 nan 8.230 nan 0.000 0.484 153 I N 1.315 121.783 120.570 -0.170 0.000 2.315 153 I HA 0.250 4.422 4.170 0.003 0.000 0.291 153 I C -1.973 174.076 176.117 -0.114 0.000 1.006 153 I CA -1.944 59.207 61.300 -0.248 0.000 1.265 153 I CB 1.043 38.791 38.000 -0.421 0.000 1.387 153 I HN -0.189 nan 8.210 nan 0.000 0.475 154 P HA 0.104 nan 4.420 nan 0.000 0.266 154 P C 0.015 177.389 177.300 0.123 0.000 1.195 154 P CA -0.087 63.077 63.100 0.107 0.000 0.768 154 P CB 0.580 32.411 31.700 0.219 0.000 0.838 155 G N 2.697 111.575 108.800 0.130 0.000 2.454 155 G HA2 0.447 4.409 3.960 0.003 0.000 0.329 155 G HA3 0.447 4.409 3.960 0.003 0.000 0.329 155 G C -1.917 173.095 174.900 0.187 0.000 1.177 155 G CA -1.362 43.842 45.100 0.173 0.000 0.951 155 G HN 0.258 nan 8.290 nan 0.000 0.485 156 P HA 0.009 nan 4.420 nan 0.000 0.226 156 P C 1.331 178.642 177.300 0.019 0.000 1.153 156 P CA 1.015 64.200 63.100 0.142 0.000 0.777 156 P CB 0.392 32.195 31.700 0.171 0.000 0.794 157 G N -0.831 107.980 108.800 0.018 0.000 3.088 157 G HA2 0.007 3.969 3.960 0.003 0.000 0.217 157 G HA3 0.007 3.969 3.960 0.003 0.000 0.217 157 G C 0.551 175.467 174.900 0.025 0.000 1.159 157 G CA -0.302 44.757 45.100 -0.068 0.000 0.760 157 G HN 0.308 nan 8.290 nan 0.000 0.550 158 N N 1.010 119.749 118.700 0.065 0.000 2.482 158 N HA 0.280 5.022 4.740 0.003 0.000 0.260 158 N C 0.690 176.222 175.510 0.037 0.000 1.236 158 N CA 0.150 53.235 53.050 0.060 0.000 0.938 158 N CB 0.682 39.215 38.487 0.075 0.000 1.128 158 N HN 0.195 nan 8.380 nan 0.000 0.448 159 T N -2.089 112.483 114.554 0.030 0.000 2.788 159 T HA 0.094 4.446 4.350 0.003 0.000 0.287 159 T C 1.498 176.214 174.700 0.027 0.000 1.007 159 T CA -0.884 61.226 62.100 0.017 0.000 1.005 159 T CB 0.734 69.609 68.868 0.013 0.000 1.012 159 T HN 0.119 nan 8.240 nan 0.000 0.530 160 V N 1.288 121.212 119.914 0.016 0.000 2.427 160 V HA -0.158 3.964 4.120 0.003 0.000 0.248 160 V C 3.002 179.118 176.094 0.036 0.000 1.051 160 V CA 2.352 64.667 62.300 0.026 0.000 1.048 160 V CB -1.439 30.388 31.823 0.007 0.000 0.666 160 V HN 1.092 nan 8.190 nan 0.000 0.456 161 T N 0.563 115.134 114.554 0.028 0.000 2.684 161 T HA -0.193 4.158 4.350 0.003 0.000 0.267 161 T C 2.102 176.826 174.700 0.039 0.000 1.036 161 T CA 1.711 63.830 62.100 0.031 0.000 1.148 161 T CB -0.466 68.415 68.868 0.021 0.000 0.863 161 T HN 0.578 nan 8.240 nan 0.000 0.436 162 A N 1.060 123.902 122.820 0.038 0.000 1.908 162 A HA -0.064 4.257 4.320 0.003 0.000 0.218 162 A C 2.304 179.924 177.584 0.061 0.000 1.181 162 A CA 1.377 53.440 52.037 0.043 0.000 0.627 162 A CB -0.814 18.210 19.000 0.041 0.000 0.818 162 A HN 0.532 nan 8.150 nan 0.000 0.445 163 I N -0.413 120.200 120.570 0.073 0.000 2.163 163 I HA -0.248 3.924 4.170 0.003 0.000 0.240 163 I C 2.390 178.571 176.117 0.106 0.000 1.081 163 I CA 1.145 62.504 61.300 0.099 0.000 1.353 163 I CB -0.356 37.707 38.000 0.105 0.000 1.054 163 I HN 0.289 nan 8.210 nan 0.000 0.407 164 L N 0.269 121.547 121.223 0.092 0.000 2.083 164 L HA -0.245 4.097 4.340 0.003 0.000 0.209 164 L C 2.135 179.061 176.870 0.094 0.000 1.083 164 L CA 1.264 56.163 54.840 0.098 0.000 0.752 164 L CB -0.770 41.337 42.059 0.080 0.000 0.899 164 L HN 0.281 nan 8.230 nan 0.000 0.433 165 D N -0.297 120.147 120.400 0.073 0.000 2.097 165 D HA -0.192 4.450 4.640 0.003 0.000 0.195 165 D C 2.215 178.558 176.300 0.072 0.000 0.989 165 D CA 1.017 55.053 54.000 0.061 0.000 0.827 165 D CB -0.103 40.721 40.800 0.041 0.000 0.966 165 D HN 0.063 nan 8.370 nan 0.000 0.456 166 R N 0.246 120.794 120.500 0.080 0.000 2.073 166 R HA -0.036 4.306 4.340 0.003 0.000 0.234 166 R C 2.043 178.433 176.300 0.149 0.000 1.134 166 R CA 1.219 57.373 56.100 0.090 0.000 0.952 166 R CB -0.418 29.933 30.300 0.085 0.000 0.850 166 R HN 0.059 nan 8.270 nan 0.000 0.433 167 M N -0.504 119.210 119.600 0.190 0.000 2.175 167 M HA 0.048 4.530 4.480 0.003 0.000 0.264 167 M C 2.177 178.667 176.300 0.316 0.000 1.063 167 M CA 1.742 57.219 55.300 0.295 0.000 1.119 167 M CB -1.318 31.430 32.600 0.248 0.000 1.377 167 M HN 0.424 nan 8.290 nan 0.000 0.415 168 G N 0.050 108.966 108.800 0.195 0.000 2.402 168 G HA2 -0.256 3.706 3.960 0.003 0.000 0.216 168 G HA3 -0.256 3.706 3.960 0.003 0.000 0.216 168 G C 1.230 176.184 174.900 0.090 0.000 1.162 168 G CA 1.262 46.444 45.100 0.136 0.000 0.777 168 G HN 0.463 nan 8.290 nan 0.000 0.539 169 D N 1.079 121.525 120.400 0.078 0.000 2.117 169 D HA -0.014 4.628 4.640 0.003 0.000 0.197 169 D C 2.633 178.960 176.300 0.044 0.000 0.987 169 D CA 1.490 55.508 54.000 0.030 0.000 0.829 169 D CB -0.419 40.385 40.800 0.006 0.000 0.961 169 D HN 0.227 nan 8.370 nan 0.000 0.460 170 A N -0.944 121.961 122.820 0.142 0.000 2.019 170 A HA 0.271 4.593 4.320 0.003 0.000 0.219 170 A C 1.976 179.610 177.584 0.083 0.000 1.164 170 A CA 1.797 53.981 52.037 0.244 0.000 0.644 170 A CB -0.455 18.809 19.000 0.440 0.000 0.805 170 A HN 0.646 nan 8.150 nan 0.000 0.449 171 G N -3.333 105.437 108.800 -0.050 0.000 2.234 171 G HA2 -0.044 3.917 3.960 0.003 0.000 0.153 171 G HA3 -0.044 3.917 3.960 0.003 0.000 0.153 171 G C -0.157 174.501 174.900 -0.403 0.000 1.013 171 G CA -0.281 44.671 45.100 -0.246 0.000 0.712 171 G HN 0.269 nan 8.290 nan 0.000 0.491 172 F N 2.700 122.703 119.950 0.089 0.000 2.421 172 F HA 0.657 5.186 4.527 0.003 0.000 0.337 172 F C 1.176 177.015 175.800 0.066 0.000 1.105 172 F CA -0.309 57.735 58.000 0.074 0.000 1.049 172 F CB 1.739 40.789 39.000 0.083 0.000 1.139 172 F HN 0.185 nan 8.300 nan 0.000 0.479 173 S N 2.283 118.111 115.700 0.213 0.000 2.614 173 S HA 0.281 4.752 4.470 0.003 0.000 0.265 173 S C -2.027 172.670 174.600 0.161 0.000 1.303 173 S CA -1.036 57.251 58.200 0.145 0.000 1.000 173 S CB 1.127 64.390 63.200 0.104 0.000 0.935 173 S HN 0.379 nan 8.310 nan 0.000 0.551 174 P HA -0.107 nan 4.420 nan 0.000 0.216 174 P C 0.714 178.090 177.300 0.126 0.000 1.153 174 P CA 1.341 64.514 63.100 0.121 0.000 0.858 174 P CB -0.090 31.668 31.700 0.097 0.000 0.789 175 D N -0.466 119.999 120.400 0.109 0.000 2.104 175 D HA -0.170 4.472 4.640 0.003 0.000 0.194 175 D C 1.858 178.219 176.300 0.102 0.000 0.994 175 D CA 1.177 55.235 54.000 0.096 0.000 0.830 175 D CB -0.593 40.249 40.800 0.071 0.000 0.959 175 D HN 0.335 nan 8.370 nan 0.000 0.452 176 E N -0.024 120.255 120.200 0.131 0.000 2.204 176 E HA -0.091 4.261 4.350 0.003 0.000 0.194 176 E C 2.198 178.838 176.600 0.067 0.000 0.989 176 E CA 0.284 56.770 56.400 0.143 0.000 0.824 176 E CB 0.220 30.094 29.700 0.290 0.000 0.756 176 E HN 0.098 nan 8.360 nan 0.000 0.477 177 V N 0.696 120.661 119.914 0.084 0.000 2.307 177 V HA -0.231 3.891 4.120 0.003 0.000 0.245 177 V C 2.300 178.433 176.094 0.066 0.000 1.045 177 V CA 1.312 63.631 62.300 0.031 0.000 1.024 177 V CB -0.340 31.543 31.823 0.099 0.000 0.651 177 V HN 0.141 nan 8.190 nan 0.000 0.449 178 V N 0.399 120.399 119.914 0.142 0.000 2.343 178 V HA -0.255 3.867 4.120 0.003 0.000 0.247 178 V C 2.270 178.425 176.094 0.102 0.000 1.051 178 V CA 2.178 64.588 62.300 0.185 0.000 1.036 178 V CB -0.758 31.191 31.823 0.210 0.000 0.654 178 V HN 0.564 nan 8.190 nan 0.000 0.451 179 D N -0.125 120.319 120.400 0.073 0.000 2.144 179 D HA -0.126 4.516 4.640 0.003 0.000 0.199 179 D C 1.962 178.366 176.300 0.174 0.000 0.984 179 D CA 0.895 54.955 54.000 0.101 0.000 0.834 179 D CB -0.257 40.593 40.800 0.083 0.000 0.955 179 D HN 0.248 nan 8.370 nan 0.000 0.465 180 L N 0.548 121.798 121.223 0.045 0.000 2.131 180 L HA -0.086 4.256 4.340 0.003 0.000 0.210 180 L C 1.863 178.711 176.870 -0.037 0.000 1.092 180 L CA 0.857 55.683 54.840 -0.024 0.000 0.759 180 L CB -0.537 41.349 42.059 -0.287 0.000 0.903 180 L HN 0.067 nan 8.230 nan 0.000 0.435 181 L N -0.555 120.603 121.223 -0.109 0.000 2.633 181 L HA 0.017 4.359 4.340 0.003 0.000 0.235 181 L C 2.385 179.037 176.870 -0.363 0.000 1.163 181 L CA 1.185 55.848 54.840 -0.295 0.000 0.859 181 L CB -1.682 40.286 42.059 -0.152 0.000 0.973 181 L HN 0.261 nan 8.230 nan 0.000 0.451 182 A N -0.544 122.204 122.820 -0.119 0.000 2.070 182 A HA -0.110 4.212 4.320 0.003 0.000 0.220 182 A C 2.446 179.809 177.584 -0.368 0.000 1.159 182 A CA 1.280 53.168 52.037 -0.248 0.000 0.656 182 A CB -0.386 18.531 19.000 -0.138 0.000 0.800 182 A HN 0.395 nan 8.150 nan 0.000 0.453 183 A N -1.087 121.571 122.820 -0.271 0.000 2.070 183 A HA -0.176 4.145 4.320 0.003 0.000 0.220 183 A C 1.695 179.179 177.584 -0.166 0.000 1.159 183 A CA 1.292 53.240 52.037 -0.148 0.000 0.656 183 A CB -0.994 18.009 19.000 0.004 0.000 0.800 183 A HN 0.775 nan 8.150 nan 0.000 0.453 184 H N -1.258 117.436 119.070 -0.626 0.000 2.563 184 H HA 0.040 4.598 4.556 0.003 0.000 0.272 184 H C 1.904 176.769 175.328 -0.772 0.000 1.005 184 H CA 0.425 55.982 56.048 -0.818 0.000 1.171 184 H CB 0.275 29.220 29.762 -1.363 0.000 1.351 184 H HN 0.552 nan 8.280 nan 0.000 0.602 185 S N 0.546 115.970 115.700 -0.459 0.000 2.561 185 S HA -0.016 4.456 4.470 0.003 0.000 0.225 185 S C 0.574 175.107 174.600 -0.111 0.000 0.977 185 S CA 0.176 58.235 58.200 -0.235 0.000 0.926 185 S CB 0.128 63.144 63.200 -0.307 0.000 0.769 185 S HN 0.141 nan 8.310 nan 0.000 0.533 186 L N 1.835 123.002 121.223 -0.094 0.000 2.678 186 L HA 0.665 5.007 4.340 0.003 0.000 0.250 186 L C -0.266 176.553 176.870 -0.085 0.000 1.455 186 L CA -0.119 54.693 54.840 -0.047 0.000 0.823 186 L CB 0.280 42.340 42.059 0.002 0.000 1.107 186 L HN 0.206 nan 8.230 nan 0.000 0.514 187 A N 0.055 122.805 122.820 -0.118 0.000 2.587 187 A HA 0.960 5.282 4.320 0.003 0.000 0.293 187 A C -0.515 176.974 177.584 -0.159 0.000 1.087 187 A CA 0.067 52.003 52.037 -0.168 0.000 0.692 187 A CB 1.938 20.758 19.000 -0.299 0.000 1.291 187 A HN 0.330 nan 8.150 nan 0.000 0.407 188 S N -0.188 115.395 115.700 -0.196 0.000 2.705 188 S HA 0.779 5.250 4.470 0.003 0.000 0.280 188 S C -1.101 173.327 174.600 -0.287 0.000 1.174 188 S CA -0.453 57.622 58.200 -0.209 0.000 0.823 188 S CB 1.513 64.586 63.200 -0.211 0.000 1.162 188 S HN 1.703 nan 8.310 nan 0.000 0.487 189 Q N -0.432 119.143 119.800 -0.374 0.000 2.413 189 Q HA 0.731 5.073 4.340 0.003 0.000 0.276 189 Q C -0.478 175.282 176.000 -0.401 0.000 1.099 189 Q CA -0.635 54.909 55.803 -0.431 0.000 0.814 189 Q CB 1.705 29.980 28.738 -0.773 0.000 1.379 189 Q HN 0.748 nan 8.270 nan 0.000 0.436 190 E N 1.146 121.170 120.200 -0.292 0.000 2.467 190 E HA 0.190 4.542 4.350 0.003 0.000 0.213 190 E C 0.759 177.358 176.600 -0.003 0.000 0.823 190 E CA 0.477 56.749 56.400 -0.213 0.000 1.233 190 E CB 0.868 30.442 29.700 -0.211 0.000 1.233 190 E HN 0.856 nan 8.360 nan 0.000 0.585 191 G N 0.342 109.125 108.800 -0.029 0.000 3.159 191 G HA2 0.049 4.011 3.960 0.003 0.000 0.232 191 G HA3 0.049 4.011 3.960 0.003 0.000 0.232 191 G C 1.141 176.070 174.900 0.047 0.000 1.116 191 G CA -0.069 45.051 45.100 0.034 0.000 0.767 191 G HN -0.046 nan 8.290 nan 0.000 0.547 192 L N 0.044 121.264 121.223 -0.004 0.000 2.202 192 L HA 0.319 4.661 4.340 0.003 0.000 0.205 192 L C 0.753 177.718 176.870 0.158 0.000 1.083 192 L CA 0.771 55.680 54.840 0.115 0.000 0.790 192 L CB -0.268 41.834 42.059 0.071 0.000 0.942 192 L HN 0.265 nan 8.230 nan 0.000 0.452 193 N N -1.349 117.396 118.700 0.076 0.000 2.640 193 N HA 0.053 4.794 4.740 0.003 0.000 0.262 193 N C 0.694 176.265 175.510 0.100 0.000 1.174 193 N CA 0.272 53.411 53.050 0.148 0.000 0.791 193 N CB 0.769 39.425 38.487 0.283 0.000 1.279 193 N HN -0.020 nan 8.380 nan 0.000 0.535 194 S N 0.885 116.651 115.700 0.110 0.000 2.515 194 S HA -0.066 4.405 4.470 0.003 0.000 0.231 194 S C 1.864 176.545 174.600 0.134 0.000 0.987 194 S CA 0.551 58.837 58.200 0.143 0.000 0.936 194 S CB 0.080 63.349 63.200 0.115 0.000 0.766 194 S HN 0.555 nan 8.310 nan 0.000 0.528 195 A N 2.124 125.009 122.820 0.109 0.000 2.067 195 A HA 0.237 4.559 4.320 0.003 0.000 0.219 195 A C 1.470 179.123 177.584 0.114 0.000 1.158 195 A CA 0.875 52.968 52.037 0.094 0.000 0.661 195 A CB -0.707 18.343 19.000 0.084 0.000 0.801 195 A HN 0.867 nan 8.150 nan 0.000 0.452 196 I N -4.660 115.992 120.570 0.137 0.000 2.956 196 I HA 0.438 4.610 4.170 0.003 0.000 0.311 196 I C -0.263 175.932 176.117 0.131 0.000 1.436 196 I CA -0.995 60.386 61.300 0.136 0.000 0.872 196 I CB 0.039 38.124 38.000 0.141 0.000 2.099 196 I HN 0.023 nan 8.210 nan 0.000 0.624 197 F N 4.169 124.117 119.950 -0.003 0.000 2.623 197 F HA 0.201 4.729 4.527 0.002 0.000 0.383 197 F C 1.512 177.295 175.800 -0.029 0.000 1.077 197 F CA 0.586 58.570 58.000 -0.027 0.000 1.268 197 F CB 0.258 39.248 39.000 -0.017 0.000 1.053 197 F HN 0.499 nan 8.300 nan 0.000 0.571 198 R N 1.895 122.068 120.500 -0.545 0.000 3.641 198 R HA -0.187 4.155 4.340 0.003 0.000 0.286 198 R C -0.246 175.945 176.300 -0.182 0.000 1.153 198 R CA 0.644 56.475 56.100 -0.449 0.000 0.775 198 R CB -2.311 27.708 30.300 -0.469 0.000 1.215 198 R HN 0.719 nan 8.270 nan 0.000 0.474 199 S N 0.532 116.163 115.700 -0.115 0.000 2.515 199 S HA 0.301 4.772 4.470 0.003 0.000 0.285 199 S C -1.914 172.681 174.600 -0.009 0.000 1.265 199 S CA -1.204 56.995 58.200 -0.000 0.000 1.079 199 S CB 0.970 64.229 63.200 0.098 0.000 0.877 199 S HN -0.028 nan 8.310 nan 0.000 0.493 200 P HA 0.190 nan 4.420 nan 0.000 0.272 200 P C 0.348 177.704 177.300 0.094 0.000 1.230 200 P CA -0.601 62.515 63.100 0.028 0.000 0.788 200 P CB 0.425 32.152 31.700 0.045 0.000 0.949 201 L N 0.458 121.723 121.223 0.070 0.000 2.477 201 L HA 0.177 4.519 4.340 0.003 0.000 0.220 201 L C 0.811 177.818 176.870 0.229 0.000 1.106 201 L CA 1.520 56.455 54.840 0.157 0.000 0.851 201 L CB -0.870 41.224 42.059 0.057 0.000 0.994 201 L HN 0.487 nan 8.230 nan 0.000 0.462 202 D N -3.940 116.565 120.400 0.175 0.000 2.652 202 D HA 0.128 4.770 4.640 0.003 0.000 0.285 202 D C 0.665 177.068 176.300 0.171 0.000 1.173 202 D CA 0.153 54.275 54.000 0.204 0.000 0.981 202 D CB 0.554 41.481 40.800 0.212 0.000 1.440 202 D HN -0.145 nan 8.370 nan 0.000 0.485 203 S N -1.640 114.169 115.700 0.183 0.000 2.607 203 S HA 0.071 4.543 4.470 0.003 0.000 0.224 203 S C 0.686 175.317 174.600 0.051 0.000 0.969 203 S CA 0.622 58.893 58.200 0.117 0.000 0.927 203 S CB -1.017 62.224 63.200 0.068 0.000 0.772 203 S HN 0.724 nan 8.310 nan 0.000 0.533 204 T N -0.916 113.666 114.554 0.045 0.000 3.504 204 T HA 0.425 4.776 4.350 0.003 0.000 0.286 204 T C -2.170 172.536 174.700 0.010 0.000 1.530 204 T CA -1.451 60.660 62.100 0.018 0.000 1.652 204 T CB 1.377 70.251 68.868 0.011 0.000 0.895 204 T HN 0.017 nan 8.240 nan 0.000 0.674 205 P HA -0.056 nan 4.420 nan 0.000 0.228 205 P C 0.712 178.001 177.300 -0.019 0.000 1.151 205 P CA 0.801 63.893 63.100 -0.014 0.000 0.770 205 P CB 0.254 31.941 31.700 -0.022 0.000 0.786 206 Q N -0.578 119.215 119.800 -0.012 0.000 2.198 206 Q HA 0.230 4.572 4.340 0.003 0.000 0.209 206 Q C -0.404 175.596 176.000 -0.000 0.000 0.848 206 Q CA -0.039 55.755 55.803 -0.014 0.000 0.974 206 Q CB 1.152 29.879 28.738 -0.018 0.000 1.115 206 Q HN 0.067 nan 8.270 nan 0.000 0.494 207 V N 1.133 121.054 119.914 0.012 0.000 2.577 207 V HA 0.243 4.364 4.120 0.003 0.000 0.303 207 V C -0.954 175.172 176.094 0.052 0.000 1.042 207 V CA -0.847 61.471 62.300 0.029 0.000 0.872 207 V CB 1.479 33.308 31.823 0.010 0.000 0.998 207 V HN 0.167 nan 8.190 nan 0.000 0.423 208 F N 6.859 126.765 119.950 -0.074 0.000 2.464 208 F HA 0.527 5.056 4.527 0.003 0.000 0.353 208 F C 0.148 175.908 175.800 -0.067 0.000 1.191 208 F CA -0.395 57.543 58.000 -0.103 0.000 1.147 208 F CB -0.186 38.738 39.000 -0.127 0.000 1.294 208 F HN 0.754 nan 8.300 nan 0.000 0.583 209 D N 1.457 121.627 120.400 -0.383 0.000 2.652 209 D HA 0.189 4.831 4.640 0.003 0.000 0.285 209 D C 0.313 176.460 176.300 -0.255 0.000 1.173 209 D CA -0.726 53.108 54.000 -0.277 0.000 0.981 209 D CB 0.971 41.711 40.800 -0.100 0.000 1.440 209 D HN 0.060 nan 8.370 nan 0.000 0.485 210 T N -0.347 114.139 114.554 -0.114 0.000 3.113 210 T HA -0.070 4.282 4.350 0.003 0.000 0.263 210 T C 1.328 176.077 174.700 0.080 0.000 1.143 210 T CA 0.737 62.849 62.100 0.020 0.000 1.090 210 T CB -0.141 68.710 68.868 -0.028 0.000 0.922 210 T HN 0.242 nan 8.240 nan 0.000 0.521 211 Q N 0.347 120.173 119.800 0.042 0.000 2.152 211 Q HA -0.116 4.225 4.340 0.003 0.000 0.206 211 Q C 1.869 177.931 176.000 0.102 0.000 0.985 211 Q CA 1.246 57.097 55.803 0.081 0.000 0.863 211 Q CB -0.675 28.108 28.738 0.076 0.000 0.904 211 Q HN 0.642 nan 8.270 nan 0.000 0.422 212 F N 0.376 120.269 119.950 -0.096 0.000 2.126 212 F HA -0.269 4.260 4.527 0.002 0.000 0.299 212 F C 1.757 177.483 175.800 -0.123 0.000 1.096 212 F CA 1.336 59.240 58.000 -0.159 0.000 1.255 212 F CB -0.472 38.314 39.000 -0.356 0.000 0.997 212 F HN 0.009 nan 8.300 nan 0.000 0.479 213 Y N 0.211 120.365 120.300 -0.243 0.000 2.242 213 Y HA -0.134 4.418 4.550 0.003 0.000 0.291 213 Y C 2.420 178.324 175.900 0.007 0.000 1.137 213 Y CA 1.626 59.530 58.100 -0.328 0.000 1.181 213 Y CB -0.727 37.483 38.460 -0.417 0.000 0.989 213 Y HN 0.076 nan 8.280 nan 0.000 0.527 214 I N -0.057 120.618 120.570 0.176 0.000 2.163 214 I HA -0.263 3.908 4.170 0.003 0.000 0.240 214 I C 2.010 178.198 176.117 0.117 0.000 1.081 214 I CA 1.622 63.045 61.300 0.204 0.000 1.353 214 I CB -0.352 37.757 38.000 0.182 0.000 1.054 214 I HN 0.222 nan 8.210 nan 0.000 0.407 215 E N 0.207 120.443 120.200 0.059 0.000 2.208 215 E HA -0.153 4.199 4.350 0.003 0.000 0.193 215 E C 2.037 178.584 176.600 -0.090 0.000 0.988 215 E CA 1.663 58.066 56.400 0.005 0.000 0.828 215 E CB -0.080 29.663 29.700 0.071 0.000 0.763 215 E HN 0.593 nan 8.360 nan 0.000 0.478 216 T N -0.463 114.019 114.554 -0.119 0.000 3.035 216 T HA -0.050 4.302 4.350 0.003 0.000 0.268 216 T C 1.627 176.256 174.700 -0.119 0.000 1.109 216 T CA 0.317 62.330 62.100 -0.145 0.000 1.119 216 T CB 0.056 68.801 68.868 -0.204 0.000 0.900 216 T HN -0.026 nan 8.240 nan 0.000 0.503 217 L N 0.158 121.358 121.223 -0.037 0.000 2.509 217 L HA 0.480 4.822 4.340 0.003 0.000 0.222 217 L C 0.739 177.540 176.870 -0.114 0.000 1.123 217 L CA 0.183 54.985 54.840 -0.063 0.000 0.856 217 L CB -0.827 41.270 42.059 0.063 0.000 0.985 217 L HN 0.336 nan 8.230 nan 0.000 0.456 218 L N 0.132 121.288 121.223 -0.113 0.000 2.452 218 L HA 0.054 4.395 4.340 0.003 0.000 0.267 218 L C 0.647 177.432 176.870 -0.141 0.000 1.188 218 L CA -0.326 54.437 54.840 -0.127 0.000 0.821 218 L CB 0.140 42.130 42.059 -0.115 0.000 1.102 218 L HN -0.017 nan 8.230 nan 0.000 0.470 219 K N 1.290 121.615 120.400 -0.125 0.000 2.484 219 K HA 0.131 4.453 4.320 0.003 0.000 0.280 219 K C 0.383 176.905 176.600 -0.130 0.000 1.013 219 K CA 0.001 56.218 56.287 -0.117 0.000 1.029 219 K CB 0.163 32.607 32.500 -0.093 0.000 0.902 219 K HN 0.714 nan 8.250 nan 0.000 0.481 220 G N 1.625 110.345 108.800 -0.133 0.000 2.356 220 G HA2 0.080 4.041 3.960 0.003 0.000 0.273 220 G HA3 0.080 4.041 3.960 0.003 0.000 0.273 220 G C 0.228 175.061 174.900 -0.112 0.000 1.213 220 G CA -0.286 44.728 45.100 -0.142 0.000 0.955 220 G HN 0.615 nan 8.290 nan 0.000 0.454 221 T N 1.008 115.497 114.554 -0.108 0.000 2.980 221 T HA 0.202 4.554 4.350 0.003 0.000 0.252 221 T C 0.862 175.527 174.700 -0.058 0.000 0.962 221 T CA 0.638 62.694 62.100 -0.073 0.000 0.932 221 T CB 0.363 69.194 68.868 -0.061 0.000 1.188 221 T HN 0.497 nan 8.240 nan 0.000 0.500 222 T N 1.930 116.442 114.554 -0.071 0.000 2.863 222 T HA 0.489 4.840 4.350 0.003 0.000 0.285 222 T C -0.969 173.697 174.700 -0.057 0.000 1.009 222 T CA -0.574 61.499 62.100 -0.045 0.000 0.989 222 T CB 2.511 71.367 68.868 -0.020 0.000 1.004 222 T HN 0.060 nan 8.240 nan 0.000 0.455 223 Q N 3.626 123.405 119.800 -0.034 0.000 2.360 223 Q HA 0.267 4.609 4.340 0.003 0.000 0.254 223 Q C -1.531 174.466 176.000 -0.004 0.000 0.975 223 Q CA -2.250 53.532 55.803 -0.034 0.000 0.912 223 Q CB 1.144 29.869 28.738 -0.021 0.000 1.212 223 Q HN 0.335 nan 8.270 nan 0.000 0.452 224 P HA 0.043 nan 4.420 nan 0.000 0.222 224 P C 0.227 177.568 177.300 0.068 0.000 1.153 224 P CA 0.485 63.615 63.100 0.050 0.000 0.798 224 P CB 0.476 32.220 31.700 0.074 0.000 0.796 225 G N 0.494 109.336 108.800 0.069 0.000 2.735 225 G HA2 0.426 4.387 3.960 0.003 0.000 0.301 225 G HA3 0.426 4.387 3.960 0.003 0.000 0.301 225 G C -1.955 172.979 174.900 0.056 0.000 1.279 225 G CA -1.222 43.923 45.100 0.077 0.000 1.019 225 G HN -0.198 nan 8.290 nan 0.000 0.497 226 P HA -0.024 nan 4.420 nan 0.000 0.220 226 P C 0.664 177.988 177.300 0.039 0.000 1.148 226 P CA 1.306 64.431 63.100 0.042 0.000 0.803 226 P CB 0.236 31.961 31.700 0.041 0.000 0.782 227 S N -1.907 113.822 115.700 0.049 0.000 2.776 227 S HA 0.595 5.066 4.470 0.003 0.000 0.292 227 S C -0.821 173.811 174.600 0.054 0.000 1.187 227 S CA -1.020 57.207 58.200 0.045 0.000 0.834 227 S CB 0.978 64.207 63.200 0.048 0.000 1.199 227 S HN -0.103 nan 8.310 nan 0.000 0.514 228 L N 1.275 122.526 121.223 0.047 0.000 2.309 228 L HA 0.693 5.034 4.340 0.003 0.000 0.282 228 L C 1.037 177.962 176.870 0.093 0.000 1.036 228 L CA -0.534 54.334 54.840 0.046 0.000 0.806 228 L CB 1.379 43.439 42.059 0.002 0.000 1.220 228 L HN 1.025 nan 8.230 nan 0.000 0.429 229 G N 1.042 109.930 108.800 0.147 0.000 2.525 229 G HA2 0.248 4.210 3.960 0.003 0.000 0.287 229 G HA3 0.248 4.210 3.960 0.003 0.000 0.287 229 G C -0.915 174.123 174.900 0.230 0.000 1.350 229 G CA -0.473 44.758 45.100 0.218 0.000 1.039 229 G HN 0.356 nan 8.290 nan 0.000 0.513 230 F N 0.915 120.947 119.950 0.136 0.000 2.538 230 F HA 0.378 4.906 4.527 0.002 0.000 0.371 230 F C 1.140 177.030 175.800 0.150 0.000 1.087 230 F CA 0.127 58.196 58.000 0.114 0.000 1.250 230 F CB 0.593 39.652 39.000 0.098 0.000 1.110 230 F HN 1.090 nan 8.300 nan 0.000 0.570 231 A N 3.534 125.959 122.820 -0.659 0.000 2.799 231 A HA -0.307 4.014 4.320 0.003 0.000 0.287 231 A C 0.513 177.992 177.584 -0.176 0.000 1.484 231 A CA 1.223 52.962 52.037 -0.497 0.000 0.813 231 A CB -2.435 16.203 19.000 -0.604 0.000 1.009 231 A HN 0.856 nan 8.150 nan 0.000 0.545 232 E N 0.069 120.190 120.200 -0.130 0.000 2.231 232 E HA 0.473 4.824 4.350 0.003 0.000 0.277 232 E C 0.005 176.447 176.600 -0.263 0.000 0.999 232 E CA -0.629 55.615 56.400 -0.260 0.000 0.827 232 E CB 0.554 30.140 29.700 -0.189 0.000 1.101 232 E HN 0.437 nan 8.360 nan 0.000 0.393 233 E N 2.328 122.320 120.200 -0.345 0.000 2.281 233 E HA 0.262 4.614 4.350 0.003 0.000 0.262 233 E C -0.646 175.799 176.600 -0.259 0.000 0.933 233 E CA -0.991 55.260 56.400 -0.248 0.000 0.809 233 E CB 1.202 30.775 29.700 -0.212 0.000 1.242 233 E HN 0.389 nan 8.360 nan 0.000 0.418 234 L N 1.296 122.407 121.223 -0.187 0.000 2.456 234 L HA 0.069 4.411 4.340 0.003 0.000 0.272 234 L C 0.881 177.632 176.870 -0.197 0.000 1.189 234 L CA 0.583 55.322 54.840 -0.167 0.000 0.846 234 L CB 0.239 42.224 42.059 -0.124 0.000 1.111 234 L HN 0.572 nan 8.230 nan 0.000 0.475 235 S N 4.284 119.865 115.700 -0.200 0.000 2.766 235 S HA 0.659 5.131 4.470 0.003 0.000 0.307 235 S C -2.058 172.373 174.600 -0.282 0.000 1.121 235 S CA -1.024 57.028 58.200 -0.246 0.000 0.980 235 S CB 1.858 64.919 63.200 -0.231 0.000 1.159 235 S HN 0.547 nan 8.310 nan 0.000 0.546 236 P HA 0.234 nan 4.420 nan 0.000 0.240 236 P C -0.495 176.542 177.300 -0.439 0.000 1.190 236 P CA 0.447 63.240 63.100 -0.511 0.000 0.781 236 P CB -0.428 30.875 31.700 -0.662 0.000 0.931 237 F N -4.219 115.724 119.950 -0.011 0.000 2.744 237 F HA 0.571 5.099 4.527 0.002 0.000 0.311 237 F C -3.236 172.568 175.800 0.006 0.000 1.144 237 F CA -3.670 54.328 58.000 -0.003 0.000 0.938 237 F CB -0.685 38.315 39.000 0.001 0.000 1.292 237 F HN -0.433 nan 8.300 nan 0.000 0.444 238 P HA 0.244 nan 4.420 nan 0.000 0.263 238 P C 0.861 178.274 177.300 0.188 0.000 1.175 238 P CA 2.360 65.555 63.100 0.158 0.000 0.761 238 P CB 0.548 32.314 31.700 0.110 0.000 0.794 239 G N 1.515 110.400 108.800 0.142 0.000 2.304 239 G HA2 -0.297 3.664 3.960 0.003 0.000 0.252 239 G HA3 -0.297 3.664 3.960 0.003 0.000 0.252 239 G C 0.237 175.238 174.900 0.168 0.000 1.014 239 G CA 0.237 45.421 45.100 0.141 0.000 0.619 239 G HN 0.645 nan 8.290 nan 0.000 0.525 240 E N -0.113 120.204 120.200 0.194 0.000 2.283 240 E HA 0.599 4.950 4.350 0.003 0.000 0.278 240 E C -0.679 175.998 176.600 0.128 0.000 1.027 240 E CA -1.025 55.474 56.400 0.166 0.000 0.843 240 E CB 0.403 30.169 29.700 0.109 0.000 1.062 240 E HN 0.233 nan 8.360 nan 0.000 0.401 241 F N 3.771 123.726 119.950 0.008 0.000 2.422 241 F HA 0.441 4.969 4.527 0.002 0.000 0.333 241 F C -0.456 175.339 175.800 -0.008 0.000 1.095 241 F CA -0.748 57.249 58.000 -0.005 0.000 1.038 241 F CB 1.114 40.112 39.000 -0.004 0.000 1.156 241 F HN 0.377 nan 8.300 nan 0.000 0.483 242 R N 8.020 128.203 120.500 -0.528 0.000 2.476 242 R HA 0.470 4.811 4.340 0.003 0.000 0.305 242 R C -1.052 175.013 176.300 -0.392 0.000 0.965 242 R CA -0.865 55.076 56.100 -0.265 0.000 0.867 242 R CB 1.300 31.457 30.300 -0.239 0.000 1.176 242 R HN 0.909 nan 8.270 nan 0.000 0.447 243 M N 2.702 122.303 119.600 0.003 0.000 2.409 243 M HA 0.368 4.850 4.480 0.003 0.000 0.329 243 M C 0.768 177.070 176.300 0.004 0.000 1.180 243 M CA -0.480 54.861 55.300 0.068 0.000 1.053 243 M CB 1.913 34.705 32.600 0.319 0.000 1.586 243 M HN 0.643 nan 8.290 nan 0.000 0.461 244 R N 1.245 121.715 120.500 -0.049 0.000 2.096 244 R HA -0.145 4.197 4.340 0.003 0.000 0.240 244 R C 2.173 178.455 176.300 -0.031 0.000 1.139 244 R CA 2.720 58.776 56.100 -0.073 0.000 0.952 244 R CB -0.251 29.982 30.300 -0.111 0.000 0.854 244 R HN 1.033 nan 8.270 nan 0.000 0.436 245 S N 0.195 115.912 115.700 0.029 0.000 2.382 245 S HA -0.135 4.336 4.470 0.003 0.000 0.228 245 S C 1.406 176.041 174.600 0.058 0.000 1.027 245 S CA 1.393 59.625 58.200 0.054 0.000 0.991 245 S CB -0.242 63.028 63.200 0.117 0.000 0.823 245 S HN 0.308 nan 8.310 nan 0.000 0.469 246 D N 2.417 122.899 120.400 0.136 0.000 2.117 246 D HA 0.103 4.744 4.640 0.003 0.000 0.198 246 D C 2.344 178.561 176.300 -0.137 0.000 0.982 246 D CA 1.429 55.534 54.000 0.174 0.000 0.828 246 D CB -0.752 40.307 40.800 0.432 0.000 0.967 246 D HN 0.521 nan 8.370 nan 0.000 0.464 247 A N 0.635 123.383 122.820 -0.120 0.000 1.883 247 A HA -0.160 4.162 4.320 0.003 0.000 0.217 247 A C 2.141 179.567 177.584 -0.262 0.000 1.186 247 A CA 1.070 52.982 52.037 -0.208 0.000 0.624 247 A CB -0.676 18.231 19.000 -0.155 0.000 0.822 247 A HN 0.146 nan 8.150 nan 0.000 0.444 248 L N -0.501 120.608 121.223 -0.190 0.000 2.027 248 L HA -0.070 4.272 4.340 0.003 0.000 0.206 248 L C 2.479 179.209 176.870 -0.233 0.000 1.074 248 L CA 1.435 56.171 54.840 -0.172 0.000 0.745 248 L CB -0.825 41.174 42.059 -0.099 0.000 0.898 248 L HN 0.373 nan 8.230 nan 0.000 0.433 249 L N -1.208 119.854 121.223 -0.269 0.000 2.131 249 L HA -0.181 4.160 4.340 0.003 0.000 0.210 249 L C 2.567 179.038 176.870 -0.665 0.000 1.092 249 L CA 1.027 55.687 54.840 -0.300 0.000 0.759 249 L CB -0.744 41.248 42.059 -0.111 0.000 0.903 249 L HN 0.264 nan 8.230 nan 0.000 0.435 250 A N 0.156 122.260 122.820 -1.193 0.000 1.972 250 A HA -0.166 4.155 4.320 0.003 0.000 0.219 250 A C 2.322 179.535 177.584 -0.619 0.000 1.169 250 A CA 1.470 52.592 52.037 -1.526 0.000 0.635 250 A CB -0.308 17.876 19.000 -1.360 0.000 0.810 250 A HN 0.373 nan 8.150 nan 0.000 0.446 251 R N -0.722 119.537 120.500 -0.403 0.000 2.308 251 R HA 0.108 4.450 4.340 0.003 0.000 0.202 251 R C 0.051 176.267 176.300 -0.140 0.000 0.898 251 R CA -0.011 55.956 56.100 -0.220 0.000 1.046 251 R CB 0.252 30.439 30.300 -0.189 0.000 1.026 251 R HN 0.482 nan 8.270 nan 0.000 0.512 252 D N 0.509 120.829 120.400 -0.133 0.000 2.382 252 D HA -0.036 4.606 4.640 0.003 0.000 0.245 252 D C 0.913 177.193 176.300 -0.035 0.000 1.120 252 D CA 0.165 54.123 54.000 -0.070 0.000 0.890 252 D CB 1.366 42.132 40.800 -0.057 0.000 1.201 252 D HN 0.097 nan 8.370 nan 0.000 0.433 253 S N 3.941 119.630 115.700 -0.018 0.000 2.419 253 S HA -0.181 4.290 4.470 0.003 0.000 0.233 253 S C 1.630 176.239 174.600 0.016 0.000 1.016 253 S CA 0.715 58.914 58.200 -0.001 0.000 0.974 253 S CB -0.068 63.132 63.200 -0.000 0.000 0.786 253 S HN 0.544 nan 8.310 nan 0.000 0.492 254 R N 0.988 121.500 120.500 0.019 0.000 2.189 254 R HA 0.036 4.377 4.340 0.003 0.000 0.218 254 R C 1.843 178.178 176.300 0.059 0.000 1.074 254 R CA 1.538 57.660 56.100 0.036 0.000 0.991 254 R CB -0.269 30.053 30.300 0.037 0.000 0.883 254 R HN 0.793 nan 8.270 nan 0.000 0.457 255 T N -4.618 109.974 114.554 0.064 0.000 2.986 255 T HA 0.325 4.677 4.350 0.003 0.000 0.264 255 T C 1.739 176.530 174.700 0.151 0.000 0.964 255 T CA 0.192 62.364 62.100 0.121 0.000 0.895 255 T CB 0.610 69.566 68.868 0.148 0.000 1.163 255 T HN 0.083 nan 8.240 nan 0.000 0.517 256 A N 1.139 124.006 122.820 0.078 0.000 1.908 256 A HA -0.056 4.266 4.320 0.003 0.000 0.218 256 A C 2.474 180.139 177.584 0.135 0.000 1.181 256 A CA 1.701 53.787 52.037 0.081 0.000 0.627 256 A CB -1.433 17.578 19.000 0.020 0.000 0.818 256 A HN 0.682 nan 8.150 nan 0.000 0.445 257 c N -1.636 117.021 118.600 0.095 0.000 2.457 257 c HA 0.030 4.602 4.570 0.003 0.000 0.278 257 c C 2.761 176.893 174.090 0.070 0.000 1.309 257 c CA 1.171 57.544 56.329 0.074 0.000 1.735 257 c CB -1.139 41.398 42.510 0.045 0.000 1.992 257 c HN 0.715 nan 8.230 nan 0.000 0.493 258 R N 0.370 120.921 120.500 0.085 0.000 2.075 258 R HA -0.110 4.232 4.340 0.003 0.000 0.232 258 R C 2.194 178.515 176.300 0.035 0.000 1.126 258 R CA 1.486 57.613 56.100 0.045 0.000 0.963 258 R CB -0.869 29.472 30.300 0.069 0.000 0.858 258 R HN 0.723 nan 8.270 nan 0.000 0.435 259 W N 1.443 122.718 121.300 -0.041 0.000 2.335 259 W HA -0.248 4.414 4.660 0.003 0.000 0.311 259 W C 1.829 178.298 176.519 -0.084 0.000 1.213 259 W CA 2.139 59.468 57.345 -0.027 0.000 1.274 259 W CB -0.448 29.061 29.460 0.082 0.000 1.148 259 W HN 0.374 nan 8.180 nan 0.000 0.498 260 Q N 0.336 120.275 119.800 0.231 0.000 2.124 260 Q HA -0.201 4.140 4.340 0.003 0.000 0.202 260 Q C 2.379 178.316 176.000 -0.106 0.000 0.977 260 Q CA 2.676 58.541 55.803 0.104 0.000 0.850 260 Q CB -0.355 28.451 28.738 0.113 0.000 0.901 260 Q HN 0.193 nan 8.270 nan 0.000 0.429 261 S N -0.603 115.026 115.700 -0.118 0.000 2.474 261 S HA -0.065 4.407 4.470 0.003 0.000 0.235 261 S C 1.668 176.117 174.600 -0.253 0.000 0.997 261 S CA 0.649 58.748 58.200 -0.169 0.000 0.949 261 S CB -0.028 63.102 63.200 -0.118 0.000 0.766 261 S HN 0.338 nan 8.310 nan 0.000 0.517 262 M N 2.511 121.869 119.600 -0.403 0.000 2.561 262 M HA 0.085 4.566 4.480 0.003 0.000 0.238 262 M C 2.026 178.058 176.300 -0.446 0.000 1.131 262 M CA 1.155 56.081 55.300 -0.622 0.000 1.046 262 M CB -1.212 30.487 32.600 -1.501 0.000 1.532 262 M HN 0.722 nan 8.290 nan 0.000 0.497 263 T N -2.489 111.903 114.554 -0.270 0.000 3.014 263 T HA -0.002 4.349 4.350 0.003 0.000 0.263 263 T C 1.711 176.341 174.700 -0.118 0.000 1.078 263 T CA 1.297 63.323 62.100 -0.123 0.000 1.135 263 T CB -0.238 68.582 68.868 -0.079 0.000 0.895 263 T HN 0.382 nan 8.240 nan 0.000 0.480 264 S N -0.044 115.559 115.700 -0.160 0.000 2.511 264 S HA 0.365 4.836 4.470 0.003 0.000 0.214 264 S C 0.729 175.275 174.600 -0.090 0.000 0.997 264 S CA -0.325 57.802 58.200 -0.121 0.000 0.908 264 S CB 0.160 63.270 63.200 -0.150 0.000 0.803 264 S HN 0.400 nan 8.310 nan 0.000 0.504 265 S N 0.933 116.573 115.700 -0.100 0.000 2.733 265 S HA 0.437 4.909 4.470 0.003 0.000 0.294 265 S C 0.198 174.752 174.600 -0.076 0.000 1.149 265 S CA -0.752 57.403 58.200 -0.076 0.000 1.034 265 S CB 0.817 63.975 63.200 -0.070 0.000 1.015 265 S HN 0.185 nan 8.310 nan 0.000 0.486 266 N N 3.333 121.999 118.700 -0.056 0.000 2.244 266 N HA -0.101 4.641 4.740 0.003 0.000 0.183 266 N C 1.509 177.009 175.510 -0.016 0.000 1.016 266 N CA 1.062 54.080 53.050 -0.054 0.000 0.866 266 N CB -0.085 38.381 38.487 -0.035 0.000 0.980 266 N HN 0.857 nan 8.380 nan 0.000 0.430 267 E N 0.634 120.830 120.200 -0.007 0.000 2.077 267 E HA -0.096 4.255 4.350 0.003 0.000 0.193 267 E C 1.803 178.411 176.600 0.013 0.000 0.989 267 E CA 0.722 57.130 56.400 0.013 0.000 0.800 267 E CB 0.217 29.919 29.700 0.004 0.000 0.746 267 E HN -0.010 nan 8.360 nan 0.000 0.452 268 V N 1.343 121.248 119.914 -0.016 0.000 2.307 268 V HA -0.274 3.848 4.120 0.003 0.000 0.245 268 V C 2.454 178.537 176.094 -0.018 0.000 1.045 268 V CA 1.968 64.254 62.300 -0.025 0.000 1.024 268 V CB -0.424 31.365 31.823 -0.058 0.000 0.651 268 V HN 0.457 nan 8.190 nan 0.000 0.449 269 M N 0.379 119.950 119.600 -0.049 0.000 2.080 269 M HA -0.138 4.344 4.480 0.003 0.000 0.260 269 M C 2.044 178.410 176.300 0.110 0.000 1.068 269 M CA 2.544 57.817 55.300 -0.046 0.000 1.109 269 M CB -0.696 31.824 32.600 -0.133 0.000 1.342 269 M HN 0.372 nan 8.290 nan 0.000 0.405 270 G N 0.085 108.985 108.800 0.166 0.000 2.422 270 G HA2 -0.307 3.654 3.960 0.003 0.000 0.218 270 G HA3 -0.307 3.654 3.960 0.003 0.000 0.218 270 G C 1.204 176.245 174.900 0.234 0.000 1.146 270 G CA 1.226 46.526 45.100 0.333 0.000 0.769 270 G HN 0.688 nan 8.290 nan 0.000 0.547 271 Q N 0.522 120.399 119.800 0.128 0.000 2.079 271 Q HA 0.064 4.405 4.340 0.003 0.000 0.200 271 Q C 2.395 178.447 176.000 0.086 0.000 0.974 271 Q CA 1.376 57.230 55.803 0.085 0.000 0.840 271 Q CB -0.528 28.237 28.738 0.046 0.000 0.898 271 Q HN 0.414 nan 8.270 nan 0.000 0.430 272 R N -0.874 119.682 120.500 0.092 0.000 2.073 272 R HA -0.135 4.207 4.340 0.003 0.000 0.234 272 R C 2.198 178.576 176.300 0.131 0.000 1.134 272 R CA 1.671 57.821 56.100 0.083 0.000 0.952 272 R CB -0.630 29.700 30.300 0.050 0.000 0.850 272 R HN 0.426 nan 8.270 nan 0.000 0.433 273 Y N 1.260 121.603 120.300 0.071 0.000 2.181 273 Y HA -0.216 4.336 4.550 0.003 0.000 0.288 273 Y C 2.433 178.357 175.900 0.039 0.000 1.146 273 Y CA 1.641 59.793 58.100 0.086 0.000 1.164 273 Y CB -0.155 38.444 38.460 0.232 0.000 0.982 273 Y HN -0.090 nan 8.280 nan 0.000 0.515 274 R N 0.222 120.731 120.500 0.014 0.000 2.091 274 R HA -0.193 4.149 4.340 0.003 0.000 0.238 274 R C 2.329 178.567 176.300 -0.103 0.000 1.136 274 R CA 1.447 57.490 56.100 -0.095 0.000 0.959 274 R CB -0.596 29.706 30.300 0.003 0.000 0.856 274 R HN 0.452 nan 8.270 nan 0.000 0.437 275 A N 0.627 123.425 122.820 -0.036 0.000 1.902 275 A HA -0.093 4.229 4.320 0.003 0.000 0.217 275 A C 2.345 179.920 177.584 -0.014 0.000 1.181 275 A CA 1.696 53.723 52.037 -0.017 0.000 0.623 275 A CB -0.742 18.266 19.000 0.014 0.000 0.818 275 A HN 0.546 nan 8.150 nan 0.000 0.443 276 A N -1.106 121.698 122.820 -0.026 0.000 1.930 276 A HA -0.063 4.259 4.320 0.003 0.000 0.217 276 A C 2.167 179.726 177.584 -0.041 0.000 1.175 276 A CA 1.811 53.860 52.037 0.020 0.000 0.627 276 A CB -0.439 18.554 19.000 -0.012 0.000 0.815 276 A HN 0.422 nan 8.150 nan 0.000 0.443 277 M N -0.405 119.051 119.600 -0.241 0.000 2.175 277 M HA -0.074 4.407 4.480 0.003 0.000 0.264 277 M C 2.496 178.735 176.300 -0.102 0.000 1.063 277 M CA 1.500 56.647 55.300 -0.256 0.000 1.119 277 M CB -1.425 30.884 32.600 -0.486 0.000 1.377 277 M HN 0.485 nan 8.290 nan 0.000 0.415 278 A N 0.148 122.918 122.820 -0.082 0.000 1.933 278 A HA -0.206 4.116 4.320 0.003 0.000 0.218 278 A C 2.312 179.896 177.584 -0.000 0.000 1.175 278 A CA 1.973 53.984 52.037 -0.043 0.000 0.628 278 A CB -0.631 18.344 19.000 -0.043 0.000 0.814 278 A HN 0.515 nan 8.150 nan 0.000 0.444 279 K N -0.920 119.508 120.400 0.047 0.000 2.057 279 K HA -0.073 4.249 4.320 0.003 0.000 0.206 279 K C 2.096 178.779 176.600 0.139 0.000 1.050 279 K CA 1.573 57.906 56.287 0.078 0.000 0.935 279 K CB -0.242 32.333 32.500 0.125 0.000 0.715 279 K HN 0.475 nan 8.250 nan 0.000 0.439 280 M N 0.966 120.720 119.600 0.256 0.000 2.213 280 M HA -0.151 4.330 4.480 0.003 0.000 0.263 280 M C 1.900 178.285 176.300 0.143 0.000 1.062 280 M CA 1.945 57.430 55.300 0.309 0.000 1.105 280 M CB -0.065 32.662 32.600 0.212 0.000 1.385 280 M HN 0.268 nan 8.290 nan 0.000 0.417 281 S N -0.413 115.325 115.700 0.064 0.000 2.474 281 S HA -0.059 4.413 4.470 0.003 0.000 0.235 281 S C 1.193 175.792 174.600 -0.002 0.000 0.997 281 S CA 0.906 59.119 58.200 0.020 0.000 0.949 281 S CB -0.884 62.305 63.200 -0.018 0.000 0.766 281 S HN 0.552 nan 8.310 nan 0.000 0.517 282 V N -1.725 118.198 119.914 0.016 0.000 3.176 282 V HA 0.523 4.645 4.120 0.003 0.000 0.332 282 V C 0.051 176.180 176.094 0.057 0.000 1.414 282 V CA -0.837 61.492 62.300 0.048 0.000 1.133 282 V CB -0.646 31.187 31.823 0.015 0.000 1.088 282 V HN 0.221 nan 8.190 nan 0.000 0.473 283 L N 3.374 124.570 121.223 -0.044 0.000 2.534 283 L HA 0.615 4.956 4.340 0.003 0.000 0.271 283 L C 1.449 178.022 176.870 -0.495 0.000 1.178 283 L CA 1.880 56.480 54.840 -0.400 0.000 0.907 283 L CB 0.109 41.976 42.059 -0.320 0.000 1.164 283 L HN 0.667 nan 8.230 nan 0.000 0.482 284 G N 2.338 110.617 108.800 -0.868 0.000 2.175 284 G HA2 -0.255 3.707 3.960 0.003 0.000 0.244 284 G HA3 -0.255 3.707 3.960 0.003 0.000 0.244 284 G C 0.016 174.476 174.900 -0.732 0.000 0.982 284 G CA -0.098 44.609 45.100 -0.654 0.000 0.641 284 G HN 0.404 nan 8.290 nan 0.000 0.527 285 F N -0.175 119.691 119.950 -0.140 0.000 2.650 285 F HA 0.637 5.166 4.527 0.003 0.000 0.320 285 F C -0.441 175.323 175.800 -0.061 0.000 1.091 285 F CA -1.133 56.828 58.000 -0.065 0.000 0.962 285 F CB 1.656 40.619 39.000 -0.060 0.000 1.363 285 F HN -0.066 nan 8.300 nan 0.000 0.482 286 D N 0.811 121.307 120.400 0.159 0.000 2.373 286 D HA 0.228 4.870 4.640 0.003 0.000 0.227 286 D C 0.969 177.312 176.300 0.070 0.000 1.091 286 D CA -0.575 53.471 54.000 0.077 0.000 0.840 286 D CB 0.981 41.812 40.800 0.053 0.000 1.060 286 D HN 0.633 nan 8.370 nan 0.000 0.502 287 R N 3.084 123.603 120.500 0.031 0.000 2.193 287 R HA -0.082 4.259 4.340 0.003 0.000 0.229 287 R C 0.522 176.811 176.300 -0.018 0.000 1.110 287 R CA 0.703 56.799 56.100 -0.008 0.000 0.988 287 R CB -0.248 30.036 30.300 -0.027 0.000 0.871 287 R HN 0.206 nan 8.270 nan 0.000 0.458 288 N N 1.155 119.852 118.700 -0.004 0.000 2.512 288 N HA -0.021 4.721 4.740 0.003 0.000 0.183 288 N C 1.068 176.575 175.510 -0.005 0.000 1.073 288 N CA 1.172 54.217 53.050 -0.008 0.000 0.911 288 N CB 0.357 38.842 38.487 -0.003 0.000 0.964 288 N HN 0.443 nan 8.380 nan 0.000 0.447 289 A N -0.008 122.817 122.820 0.009 0.000 2.308 289 A HA 0.265 4.587 4.320 0.003 0.000 0.217 289 A C 0.765 178.345 177.584 -0.007 0.000 1.216 289 A CA -0.073 51.972 52.037 0.014 0.000 0.864 289 A CB 0.137 19.165 19.000 0.046 0.000 0.902 289 A HN 0.080 nan 8.150 nan 0.000 0.499 290 L N -0.678 120.521 121.223 -0.040 0.000 2.332 290 L HA 0.436 4.778 4.340 0.003 0.000 0.269 290 L C -0.109 176.696 176.870 -0.108 0.000 1.016 290 L CA -0.677 54.107 54.840 -0.093 0.000 0.809 290 L CB 1.832 43.801 42.059 -0.151 0.000 1.280 290 L HN -0.066 nan 8.230 nan 0.000 0.447 291 T N -0.266 114.204 114.554 -0.141 0.000 2.795 291 T HA 0.143 4.494 4.350 0.003 0.000 0.282 291 T C -0.589 173.987 174.700 -0.206 0.000 0.980 291 T CA -0.382 61.640 62.100 -0.129 0.000 1.012 291 T CB 1.163 69.980 68.868 -0.084 0.000 0.936 291 T HN 0.381 nan 8.240 nan 0.000 0.457 292 D N 1.660 121.968 120.400 -0.154 0.000 2.325 292 D HA 0.172 4.814 4.640 0.003 0.000 0.251 292 D C -0.304 175.914 176.300 -0.138 0.000 1.196 292 D CA -0.536 53.363 54.000 -0.169 0.000 0.866 292 D CB 0.383 41.124 40.800 -0.098 0.000 1.101 292 D HN 0.499 nan 8.370 nan 0.000 0.476 293 c N 3.145 121.624 118.600 -0.202 0.000 2.660 293 c HA 0.184 4.755 4.570 0.003 0.000 0.265 293 c C 1.972 176.105 174.090 0.072 0.000 1.573 293 c CA -0.444 55.849 56.329 -0.060 0.000 1.751 293 c CB -1.101 41.362 42.510 -0.079 0.000 3.033 293 c HN 0.583 nan 8.230 nan 0.000 0.511 294 S N 1.947 117.665 115.700 0.030 0.000 2.419 294 S HA -0.182 4.290 4.470 0.003 0.000 0.233 294 S C 1.518 176.161 174.600 0.071 0.000 1.016 294 S CA 2.136 60.379 58.200 0.071 0.000 0.974 294 S CB -0.250 62.963 63.200 0.021 0.000 0.786 294 S HN 0.930 nan 8.310 nan 0.000 0.492 295 D N 0.976 121.417 120.400 0.068 0.000 2.310 295 D HA -0.060 4.581 4.640 0.003 0.000 0.212 295 D C 1.357 177.723 176.300 0.110 0.000 0.965 295 D CA 0.371 54.424 54.000 0.088 0.000 0.879 295 D CB -0.300 40.562 40.800 0.104 0.000 0.921 295 D HN 0.256 nan 8.370 nan 0.000 0.510 296 V N 0.671 120.621 119.914 0.060 0.000 2.809 296 V HA -0.055 4.066 4.120 0.003 0.000 0.256 296 V C 1.036 177.153 176.094 0.038 0.000 1.080 296 V CA 0.498 62.767 62.300 -0.051 0.000 1.102 296 V CB -0.499 31.177 31.823 -0.246 0.000 0.705 296 V HN 0.298 nan 8.190 nan 0.000 0.475 297 I N 3.388 123.973 120.570 0.025 0.000 2.452 297 I HA 0.217 4.389 4.170 0.003 0.000 0.287 297 I C -1.773 174.334 176.117 -0.017 0.000 1.079 297 I CA -2.513 58.757 61.300 -0.051 0.000 1.387 297 I CB 0.249 38.199 38.000 -0.083 0.000 1.404 297 I HN 0.172 nan 8.210 nan 0.000 0.522 298 P HA 0.185 nan 4.420 nan 0.000 0.276 298 P C -0.371 176.912 177.300 -0.029 0.000 1.252 298 P CA -0.465 62.633 63.100 -0.003 0.000 0.802 298 P CB 0.824 32.527 31.700 0.005 0.000 1.035 299 S N -0.093 115.600 115.700 -0.012 0.000 2.565 299 S HA 0.440 4.912 4.470 0.003 0.000 0.276 299 S C 0.461 175.043 174.600 -0.031 0.000 1.326 299 S CA -0.402 57.786 58.200 -0.018 0.000 1.045 299 S CB 0.307 63.505 63.200 -0.003 0.000 0.918 299 S HN 0.653 nan 8.310 nan 0.000 0.505 300 A N 2.330 125.127 122.820 -0.039 0.000 2.286 300 A HA 0.582 4.903 4.320 0.003 0.000 0.286 300 A C 0.275 177.846 177.584 -0.022 0.000 1.097 300 A CA -0.622 51.389 52.037 -0.043 0.000 0.821 300 A CB 0.414 19.382 19.000 -0.052 0.000 1.076 300 A HN 0.762 nan 8.150 nan 0.000 0.490 301 V N 1.748 121.650 119.914 -0.019 0.000 2.811 301 V HA 0.350 4.472 4.120 0.003 0.000 0.302 301 V C 0.651 176.745 176.094 0.000 0.000 1.063 301 V CA -0.058 62.237 62.300 -0.008 0.000 1.088 301 V CB 0.994 32.811 31.823 -0.009 0.000 0.982 301 V HN 0.924 nan 8.190 nan 0.000 0.485 302 S N 4.351 120.054 115.700 0.005 0.000 2.585 302 S HA 0.202 4.673 4.470 0.003 0.000 0.273 302 S C -0.007 174.601 174.600 0.013 0.000 1.339 302 S CA -0.188 58.020 58.200 0.013 0.000 1.028 302 S CB 0.455 63.662 63.200 0.011 0.000 0.906 302 S HN 0.977 nan 8.310 nan 0.000 0.528 303 N N 0.955 119.667 118.700 0.020 0.000 2.422 303 N HA 0.215 4.957 4.740 0.003 0.000 0.266 303 N C -0.192 175.323 175.510 0.009 0.000 1.007 303 N CA -0.313 52.746 53.050 0.016 0.000 0.941 303 N CB 0.233 38.734 38.487 0.023 0.000 1.115 303 N HN 0.555 nan 8.380 nan 0.000 0.492 304 N N 1.472 120.175 118.700 0.005 0.000 2.280 304 N HA 0.169 4.911 4.740 0.003 0.000 0.192 304 N C -0.306 175.204 175.510 0.000 0.000 1.109 304 N CA -0.333 52.718 53.050 0.002 0.000 0.855 304 N CB 0.498 38.986 38.487 0.002 0.000 0.974 304 N HN 0.542 nan 8.380 nan 0.000 0.482 305 A N 0.900 123.719 122.820 -0.001 0.000 2.354 305 A HA 0.685 5.007 4.320 0.003 0.000 0.269 305 A C 0.258 177.840 177.584 -0.003 0.000 1.109 305 A CA -0.491 51.545 52.037 -0.002 0.000 0.800 305 A CB 0.429 19.427 19.000 -0.003 0.000 1.045 305 A HN 0.209 nan 8.150 nan 0.000 0.489 306 A N 3.051 125.870 122.820 -0.002 0.000 2.286 306 A HA 0.703 5.025 4.320 0.003 0.000 0.286 306 A C -2.359 175.225 177.584 0.001 0.000 1.097 306 A CA -1.543 50.492 52.037 -0.003 0.000 0.821 306 A CB -0.462 18.537 19.000 -0.002 0.000 1.076 306 A HN 0.659 nan 8.150 nan 0.000 0.490 307 P HA 0.326 nan 4.420 nan 0.000 0.266 307 P C -0.757 176.559 177.300 0.027 0.000 1.195 307 P CA 0.133 63.240 63.100 0.013 0.000 0.768 307 P CB 0.583 32.285 31.700 0.005 0.000 0.838 308 V N -0.032 119.907 119.914 0.042 0.000 3.087 308 V HA 0.518 4.640 4.120 0.003 0.000 0.306 308 V C -0.550 175.589 176.094 0.075 0.000 1.187 308 V CA -1.037 61.293 62.300 0.049 0.000 0.999 308 V CB 2.043 33.883 31.823 0.028 0.000 1.049 308 V HN 0.267 nan 8.190 nan 0.000 0.431 309 I N 3.684 124.302 120.570 0.080 0.000 2.312 309 I HA 0.418 4.589 4.170 0.003 0.000 0.291 309 I C -2.238 173.921 176.117 0.070 0.000 1.031 309 I CA -1.686 59.670 61.300 0.094 0.000 1.293 309 I CB 1.711 39.761 38.000 0.084 0.000 1.403 309 I HN 0.508 nan 8.210 nan 0.000 0.484 310 P HA 0.111 nan 4.420 nan 0.000 0.272 310 P C 0.534 177.828 177.300 -0.011 0.000 1.230 310 P CA -0.030 63.068 63.100 -0.002 0.000 0.788 310 P CB 0.622 32.270 31.700 -0.086 0.000 0.949 311 G N 1.070 109.825 108.800 -0.075 0.000 2.395 311 G HA2 -0.073 3.889 3.960 0.003 0.000 0.300 311 G HA3 -0.073 3.889 3.960 0.003 0.000 0.300 311 G C 0.958 175.851 174.900 -0.011 0.000 0.998 311 G CA 0.921 45.983 45.100 -0.064 0.000 1.046 311 G HN 1.049 nan 8.290 nan 0.000 0.513 312 G N -1.970 106.830 108.800 0.000 0.000 2.205 312 G HA2 -0.262 3.700 3.960 0.003 0.000 0.261 312 G HA3 -0.262 3.700 3.960 0.003 0.000 0.261 312 G C 0.647 175.559 174.900 0.019 0.000 0.980 312 G CA 0.561 45.666 45.100 0.008 0.000 0.632 312 G HN 1.268 nan 8.290 nan 0.000 0.533 313 L N 1.253 122.498 121.223 0.035 0.000 2.464 313 L HA 0.581 4.922 4.340 0.003 0.000 0.264 313 L C 1.429 178.311 176.870 0.020 0.000 1.199 313 L CA 0.478 55.339 54.840 0.034 0.000 0.818 313 L CB 0.807 42.905 42.059 0.064 0.000 1.102 313 L HN 0.502 nan 8.230 nan 0.000 0.473 314 T N -2.639 111.916 114.554 0.001 0.000 2.676 314 T HA 0.198 4.550 4.350 0.003 0.000 0.269 314 T C 0.594 175.272 174.700 -0.037 0.000 0.952 314 T CA -0.540 61.557 62.100 -0.004 0.000 1.040 314 T CB 1.194 70.059 68.868 -0.005 0.000 1.352 314 T HN 0.207 nan 8.240 nan 0.000 0.554 315 V N 0.890 120.781 119.914 -0.038 0.000 2.970 315 V HA -0.038 4.083 4.120 0.003 0.000 0.260 315 V C 1.528 177.541 176.094 -0.133 0.000 1.100 315 V CA 1.863 64.099 62.300 -0.107 0.000 1.122 315 V CB -1.045 30.765 31.823 -0.022 0.000 0.721 315 V HN 0.791 nan 8.190 nan 0.000 0.483 316 D N -0.019 120.335 120.400 -0.078 0.000 2.348 316 D HA -0.087 4.555 4.640 0.003 0.000 0.216 316 D C 1.352 177.599 176.300 -0.088 0.000 0.970 316 D CA 0.988 54.944 54.000 -0.073 0.000 0.889 316 D CB -0.027 40.747 40.800 -0.044 0.000 0.912 316 D HN 0.568 nan 8.370 nan 0.000 0.524 317 D N 0.495 120.838 120.400 -0.095 0.000 2.349 317 D HA 0.016 4.658 4.640 0.003 0.000 0.214 317 D C 1.087 177.305 176.300 -0.136 0.000 1.063 317 D CA -0.071 53.874 54.000 -0.092 0.000 0.847 317 D CB 1.234 42.000 40.800 -0.057 0.000 0.933 317 D HN 0.270 nan 8.370 nan 0.000 0.513 318 I N 0.127 120.568 120.570 -0.215 0.000 2.385 318 I HA 0.237 4.409 4.170 0.003 0.000 0.294 318 I C -0.323 175.647 176.117 -0.244 0.000 0.988 318 I CA -0.361 60.771 61.300 -0.279 0.000 1.265 318 I CB 1.335 39.015 38.000 -0.532 0.000 1.388 318 I HN -0.259 nan 8.210 nan 0.000 0.480 319 E N 6.477 126.567 120.200 -0.183 0.000 1.814 319 E HA 0.222 4.574 4.350 0.003 0.000 0.264 319 E C -0.407 176.121 176.600 -0.120 0.000 1.179 319 E CA -0.455 55.864 56.400 -0.136 0.000 0.972 319 E CB 0.809 30.438 29.700 -0.120 0.000 1.077 319 E HN 0.487 nan 8.360 nan 0.000 0.417 320 V N 2.519 122.364 119.914 -0.116 0.000 2.540 320 V HA -0.091 4.030 4.120 0.003 0.000 0.297 320 V C 0.969 177.057 176.094 -0.009 0.000 1.024 320 V CA 0.751 63.030 62.300 -0.035 0.000 1.105 320 V CB 1.136 32.961 31.823 0.003 0.000 0.938 320 V HN 0.629 nan 8.190 nan 0.000 0.482 321 S N 1.750 117.463 115.700 0.021 0.000 2.632 321 S HA 0.080 4.552 4.470 0.003 0.000 0.237 321 S C 0.352 174.967 174.600 0.026 0.000 1.037 321 S CA -0.175 58.026 58.200 0.001 0.000 1.009 321 S CB 0.634 63.811 63.200 -0.039 0.000 0.974 321 S HN 0.812 nan 8.310 nan 0.000 0.544 322 c N 5.970 124.607 118.600 0.062 0.000 2.225 322 c HA 0.454 5.025 4.570 0.003 0.000 0.328 322 c C -1.085 173.033 174.090 0.046 0.000 1.187 322 c CA -2.065 54.298 56.329 0.056 0.000 1.665 322 c CB 0.370 42.924 42.510 0.073 0.000 2.253 322 c HN 0.312 nan 8.230 nan 0.000 0.497 323 P HA -0.074 nan 4.420 nan 0.000 0.226 323 P C 1.042 178.355 177.300 0.022 0.000 1.153 323 P CA 1.413 64.526 63.100 0.022 0.000 0.777 323 P CB 0.119 31.827 31.700 0.013 0.000 0.794 324 S N -2.114 113.599 115.700 0.023 0.000 2.502 324 S HA 0.094 4.566 4.470 0.003 0.000 0.215 324 S C 0.777 175.388 174.600 0.018 0.000 1.009 324 S CA -0.348 57.862 58.200 0.018 0.000 0.908 324 S CB -0.086 63.123 63.200 0.014 0.000 0.801 324 S HN 0.135 nan 8.310 nan 0.000 0.505 325 E N 2.983 123.197 120.200 0.023 0.000 2.176 325 E HA 0.379 4.731 4.350 0.003 0.000 0.267 325 E C -2.895 173.725 176.600 0.034 0.000 0.893 325 E CA -2.688 53.721 56.400 0.015 0.000 0.761 325 E CB 1.875 31.575 29.700 0.001 0.000 1.133 325 E HN 0.119 nan 8.360 nan 0.000 0.409 326 P HA 0.013 nan 4.420 nan 0.000 0.271 326 P C -0.322 177.022 177.300 0.073 0.000 1.218 326 P CA -0.230 62.908 63.100 0.063 0.000 0.780 326 P CB 0.367 32.093 31.700 0.043 0.000 0.901 327 F N 5.261 125.213 119.950 0.004 0.000 2.608 327 F HA 0.106 4.635 4.527 0.003 0.000 0.380 327 F C -1.355 174.447 175.800 0.004 0.000 1.083 327 F CA -1.363 56.641 58.000 0.007 0.000 1.266 327 F CB -0.186 38.820 39.000 0.009 0.000 1.076 327 F HN 0.273 nan 8.300 nan 0.000 0.574 328 P HA -0.046 nan 4.420 nan 0.000 0.269 328 P C -0.792 176.427 177.300 -0.135 0.000 1.215 328 P CA -0.173 62.729 63.100 -0.330 0.000 0.780 328 P CB 0.620 32.084 31.700 -0.394 0.000 0.898 329 E N 2.311 122.488 120.200 -0.039 0.000 2.166 329 E HA 0.226 4.577 4.350 0.003 0.000 0.279 329 E C -0.303 176.310 176.600 0.022 0.000 1.095 329 E CA -0.129 56.289 56.400 0.030 0.000 0.888 329 E CB -0.018 29.692 29.700 0.017 0.000 1.041 329 E HN 0.369 nan 8.360 nan 0.000 0.414 330 I N 2.195 122.810 120.570 0.076 0.000 2.740 330 I HA 0.363 4.534 4.170 0.003 0.000 0.303 330 I C 0.323 176.481 176.117 0.068 0.000 1.044 330 I CA -0.992 60.347 61.300 0.066 0.000 1.064 330 I CB 1.905 39.976 38.000 0.119 0.000 1.249 330 I HN 0.442 nan 8.210 nan 0.000 0.433 331 A N 3.392 126.239 122.820 0.045 0.000 2.406 331 A HA 0.538 4.860 4.320 0.003 0.000 0.243 331 A C 0.014 177.624 177.584 0.044 0.000 1.082 331 A CA 0.151 52.211 52.037 0.037 0.000 0.786 331 A CB 0.253 19.267 19.000 0.023 0.000 1.029 331 A HN 0.695 nan 8.150 nan 0.000 0.495 332 T N 0.211 114.785 114.554 0.033 0.000 2.940 332 T HA 0.657 5.009 4.350 0.003 0.000 0.288 332 T C -0.057 174.653 174.700 0.016 0.000 1.033 332 T CA 0.385 62.502 62.100 0.029 0.000 1.033 332 T CB 1.555 70.439 68.868 0.027 0.000 1.079 332 T HN 1.164 nan 8.240 nan 0.000 0.496 333 A N 1.313 124.138 122.820 0.010 0.000 2.350 333 A HA 0.691 5.013 4.320 0.003 0.000 0.324 333 A C -0.175 177.406 177.584 -0.006 0.000 1.118 333 A CA -0.701 51.335 52.037 -0.003 0.000 0.783 333 A CB 0.995 19.986 19.000 -0.015 0.000 1.236 333 A HN 0.675 nan 8.150 nan 0.000 0.457 334 S N 0.922 116.617 115.700 -0.008 0.000 2.399 334 S HA 0.685 5.157 4.470 0.003 0.000 0.301 334 S C 0.334 174.925 174.600 -0.015 0.000 1.093 334 S CA 0.153 58.349 58.200 -0.008 0.000 1.077 334 S CB 0.538 63.734 63.200 -0.006 0.000 0.980 334 S HN 1.557 nan 8.310 nan 0.000 0.494 335 G N 3.285 112.075 108.800 -0.017 0.000 2.349 335 G HA2 0.521 4.483 3.960 0.003 0.000 0.294 335 G HA3 0.521 4.483 3.960 0.003 0.000 0.294 335 G C -3.397 171.489 174.900 -0.024 0.000 1.380 335 G CA -0.908 44.178 45.100 -0.023 0.000 0.811 335 G HN 0.407 nan 8.290 nan 0.000 0.519 336 P HA 0.388 nan 4.420 nan 0.000 0.272 336 P C -0.244 177.032 177.300 -0.039 0.000 1.240 336 P CA -0.514 62.572 63.100 -0.022 0.000 0.791 336 P CB 0.961 32.650 31.700 -0.019 0.000 0.978 337 L N 3.314 124.524 121.223 -0.022 0.000 2.540 337 L HA 0.136 4.478 4.340 0.003 0.000 0.276 337 L C -1.581 175.225 176.870 -0.107 0.000 1.212 337 L CA -0.890 53.931 54.840 -0.032 0.000 0.893 337 L CB -0.921 41.172 42.059 0.056 0.000 1.138 337 L HN 0.377 nan 8.230 nan 0.000 0.491 338 P HA 0.112 nan 4.420 nan 0.000 0.272 338 P C -1.212 175.994 177.300 -0.156 0.000 1.240 338 P CA -0.536 62.393 63.100 -0.286 0.000 0.791 338 P CB 0.999 32.403 31.700 -0.493 0.000 0.978 339 S N 0.492 116.148 115.700 -0.074 0.000 2.647 339 S HA 0.476 4.948 4.470 0.003 0.000 0.300 339 S C -0.599 174.009 174.600 0.014 0.000 1.129 339 S CA -0.805 57.406 58.200 0.018 0.000 1.029 339 S CB -0.065 63.149 63.200 0.023 0.000 1.007 339 S HN 0.251 nan 8.310 nan 0.000 0.484 340 L N 4.092 125.355 121.223 0.066 0.000 2.326 340 L HA 0.612 4.954 4.340 0.003 0.000 0.278 340 L C 0.881 177.781 176.870 0.051 0.000 1.092 340 L CA -0.786 54.087 54.840 0.055 0.000 0.810 340 L CB 1.099 43.221 42.059 0.106 0.000 1.153 340 L HN 0.755 nan 8.230 nan 0.000 0.439 341 A N 4.949 127.788 122.820 0.030 0.000 2.366 341 A HA 0.524 4.846 4.320 0.003 0.000 0.249 341 A C -2.204 175.398 177.584 0.031 0.000 1.084 341 A CA -1.114 50.941 52.037 0.030 0.000 0.794 341 A CB -0.435 18.576 19.000 0.018 0.000 1.034 341 A HN 0.489 nan 8.150 nan 0.000 0.491 342 P HA 0.258 nan 4.420 nan 0.000 0.267 342 P C -0.176 177.121 177.300 -0.006 0.000 1.200 342 P CA 0.275 63.385 63.100 0.016 0.000 0.772 342 P CB 0.367 32.093 31.700 0.043 0.000 0.855 343 A N 4.527 127.322 122.820 -0.042 0.000 2.462 343 A HA 0.381 4.702 4.320 0.003 0.000 0.243 343 A C -1.675 175.881 177.584 -0.046 0.000 1.076 343 A CA -0.828 51.179 52.037 -0.049 0.000 0.773 343 A CB -1.147 17.803 19.000 -0.083 0.000 1.010 343 A HN 0.456 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 63.089 63.100 -0.018 0.000 0.800 344 P CB 0.000 31.692 31.700 -0.014 0.000 0.726