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 1arw_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 0.000 174.614 174.600 0.023 0.000 1.055 9 S CA 0.000 58.211 58.200 0.018 0.000 1.107 9 S CB 0.000 63.209 63.200 0.016 0.000 0.593 10 V N 2.517 122.451 119.914 0.034 0.000 2.387 10 V HA 0.475 4.597 4.120 0.003 0.000 0.260 10 V C 0.507 176.629 176.094 0.047 0.000 1.054 10 V CA 0.198 62.525 62.300 0.045 0.000 0.967 10 V CB 0.018 31.879 31.823 0.062 0.000 1.036 10 V HN 1.011 nan 8.190 nan 0.000 0.481 11 T N 2.200 116.772 114.554 0.030 0.000 2.824 11 T HA 0.546 4.897 4.350 0.003 0.000 0.280 11 T C -0.181 174.529 174.700 0.016 0.000 0.995 11 T CA -0.639 61.465 62.100 0.008 0.000 1.009 11 T CB 1.184 70.049 68.868 -0.004 0.000 0.955 11 T HN 0.532 nan 8.240 nan 0.000 0.452 12 c N 3.915 122.512 118.600 -0.005 0.000 2.335 12 c HA 0.434 5.006 4.570 0.003 0.000 0.363 12 c C -0.607 173.471 174.090 -0.021 0.000 1.198 12 c CA -1.239 55.100 56.329 0.018 0.000 2.279 12 c CB 1.053 43.589 42.510 0.044 0.000 2.334 12 c HN 0.715 nan 8.230 nan 0.000 0.559 13 P HA -0.091 nan 4.420 nan 0.000 0.217 13 P C 1.384 178.667 177.300 -0.030 0.000 1.151 13 P CA 1.766 64.862 63.100 -0.008 0.000 0.849 13 P CB 0.014 31.719 31.700 0.009 0.000 0.787 14 G N -2.050 106.717 108.800 -0.055 0.000 2.650 14 G HA2 0.164 4.126 3.960 0.003 0.000 0.214 14 G HA3 0.164 4.126 3.960 0.003 0.000 0.214 14 G C 1.145 175.976 174.900 -0.115 0.000 1.136 14 G CA 0.618 45.668 45.100 -0.082 0.000 0.789 14 G HN 0.460 nan 8.290 nan 0.000 0.536 15 G N -1.359 107.367 108.800 -0.124 0.000 2.176 15 G HA2 -0.224 3.738 3.960 0.003 0.000 0.232 15 G HA3 -0.224 3.738 3.960 0.003 0.000 0.232 15 G C 0.248 175.054 174.900 -0.157 0.000 0.986 15 G CA 0.215 45.250 45.100 -0.109 0.000 0.643 15 G HN 0.616 nan 8.290 nan 0.000 0.522 16 Q N 0.719 120.342 119.800 -0.295 0.000 2.312 16 Q HA 0.709 5.051 4.340 0.003 0.000 0.236 16 Q C 0.282 176.160 176.000 -0.203 0.000 0.965 16 Q CA 0.083 55.666 55.803 -0.366 0.000 0.894 16 Q CB 1.198 29.378 28.738 -0.929 0.000 1.225 16 Q HN 0.220 nan 8.270 nan 0.000 0.478 17 S N 0.140 115.791 115.700 -0.081 0.000 2.509 17 S HA 0.727 5.199 4.470 0.003 0.000 0.297 17 S C -0.510 174.167 174.600 0.128 0.000 1.118 17 S CA -0.655 57.557 58.200 0.021 0.000 1.074 17 S CB 1.597 64.811 63.200 0.024 0.000 1.038 17 S HN 0.579 nan 8.310 nan 0.000 0.498 18 T N -0.091 114.557 114.554 0.157 0.000 2.787 18 T HA 0.384 4.736 4.350 0.003 0.000 0.297 18 T C 1.118 175.892 174.700 0.123 0.000 1.221 18 T CA -0.168 62.054 62.100 0.203 0.000 1.006 18 T CB 0.933 70.002 68.868 0.334 0.000 1.328 18 T HN 0.511 nan 8.240 nan 0.000 0.509 19 S N 1.570 117.331 115.700 0.102 0.000 2.406 19 S HA 0.133 4.605 4.470 0.003 0.000 0.228 19 S C 0.771 175.404 174.600 0.055 0.000 1.020 19 S CA 0.314 58.552 58.200 0.063 0.000 0.965 19 S CB -0.221 63.006 63.200 0.045 0.000 0.798 19 S HN 0.683 nan 8.310 nan 0.000 0.488 20 N N 0.089 118.829 118.700 0.068 0.000 2.331 20 N HA 0.206 4.947 4.740 0.003 0.000 0.280 20 N C 0.387 175.941 175.510 0.074 0.000 1.155 20 N CA 0.344 53.426 53.050 0.054 0.000 0.822 20 N CB 2.063 40.569 38.487 0.032 0.000 1.619 20 N HN 0.124 nan 8.380 nan 0.000 0.476 21 S N 1.685 117.421 115.700 0.061 0.000 2.442 21 S HA -0.146 4.326 4.470 0.003 0.000 0.236 21 S C 1.303 175.945 174.600 0.071 0.000 1.007 21 S CA 0.927 59.167 58.200 0.067 0.000 0.965 21 S CB -0.171 63.055 63.200 0.044 0.000 0.773 21 S HN 0.683 nan 8.310 nan 0.000 0.504 22 Q N -0.134 119.705 119.800 0.064 0.000 2.364 22 Q HA -0.009 4.333 4.340 0.003 0.000 0.207 22 Q C 1.699 177.790 176.000 0.152 0.000 0.970 22 Q CA 1.184 57.034 55.803 0.078 0.000 0.888 22 Q CB -0.487 28.289 28.738 0.064 0.000 0.951 22 Q HN 0.706 nan 8.270 nan 0.000 0.469 23 c N -1.260 117.433 118.600 0.155 0.000 2.514 23 c HA 0.000 4.572 4.570 0.003 0.000 0.271 23 c C 2.533 176.717 174.090 0.156 0.000 1.399 23 c CA -0.497 55.958 56.329 0.209 0.000 1.765 23 c CB -0.824 41.754 42.510 0.115 0.000 1.893 23 c HN 0.630 nan 8.230 nan 0.000 0.531 24 c N -0.046 118.656 118.600 0.169 0.000 2.425 24 c HA -0.097 4.475 4.570 0.003 0.000 0.277 24 c C 2.795 176.955 174.090 0.116 0.000 1.280 24 c CA 1.252 57.729 56.329 0.247 0.000 1.744 24 c CB -1.417 41.208 42.510 0.192 0.000 1.989 24 c HN 0.551 nan 8.230 nan 0.000 0.491 25 V N -0.525 119.337 119.914 -0.087 0.000 2.594 25 V HA -0.202 3.920 4.120 0.003 0.000 0.253 25 V C 1.841 177.669 176.094 -0.444 0.000 1.069 25 V CA 1.799 63.936 62.300 -0.271 0.000 1.082 25 V CB -0.427 31.137 31.823 -0.433 0.000 0.680 25 V HN 0.790 nan 8.190 nan 0.000 0.469 26 W N -1.018 120.099 121.300 -0.306 0.000 2.465 26 W HA -0.025 4.637 4.660 0.003 0.000 0.268 26 W C 2.024 178.290 176.519 -0.422 0.000 1.242 26 W CA 0.565 57.549 57.345 -0.601 0.000 1.248 26 W CB -0.478 28.529 29.460 -0.755 0.000 1.118 26 W HN 0.279 nan 8.180 nan 0.000 0.587 27 F N 0.407 120.406 119.950 0.082 0.000 2.325 27 F HA -0.170 4.359 4.527 0.003 0.000 0.299 27 F C 1.965 177.789 175.800 0.040 0.000 1.090 27 F CA 1.174 59.234 58.000 0.100 0.000 1.392 27 F CB -0.750 38.297 39.000 0.079 0.000 1.053 27 F HN -0.148 nan 8.300 nan 0.000 0.521 28 D N -0.284 120.173 120.400 0.095 0.000 2.137 28 D HA -0.111 4.531 4.640 0.003 0.000 0.202 28 D C 2.536 178.746 176.300 -0.150 0.000 0.970 28 D CA 1.432 55.450 54.000 0.029 0.000 0.837 28 D CB -0.700 40.132 40.800 0.054 0.000 0.981 28 D HN 0.285 nan 8.370 nan 0.000 0.475 29 V N 0.371 120.052 119.914 -0.389 0.000 2.809 29 V HA -0.044 4.077 4.120 0.003 0.000 0.256 29 V C 2.042 178.157 176.094 0.036 0.000 1.080 29 V CA 0.696 62.690 62.300 -0.510 0.000 1.102 29 V CB -0.344 31.093 31.823 -0.642 0.000 0.705 29 V HN 0.123 nan 8.190 nan 0.000 0.475 30 L N 0.131 121.501 121.223 0.244 0.000 1.994 30 L HA -0.146 4.196 4.340 0.003 0.000 0.208 30 L C 2.531 179.513 176.870 0.188 0.000 1.071 30 L CA 2.636 57.673 54.840 0.329 0.000 0.745 30 L CB -0.589 41.665 42.059 0.324 0.000 0.892 30 L HN 0.353 nan 8.230 nan 0.000 0.431 31 D N -0.203 120.288 120.400 0.152 0.000 2.104 31 D HA -0.239 4.402 4.640 0.003 0.000 0.194 31 D C 1.771 178.141 176.300 0.118 0.000 0.994 31 D CA 1.501 55.578 54.000 0.128 0.000 0.830 31 D CB -0.310 40.560 40.800 0.117 0.000 0.959 31 D HN 0.380 nan 8.370 nan 0.000 0.452 32 D N 0.264 120.725 120.400 0.102 0.000 2.097 32 D HA -0.096 4.546 4.640 0.003 0.000 0.195 32 D C 2.323 178.693 176.300 0.116 0.000 0.989 32 D CA 0.592 54.663 54.000 0.118 0.000 0.827 32 D CB -0.290 40.604 40.800 0.156 0.000 0.966 32 D HN 0.159 nan 8.370 nan 0.000 0.456 33 L N 0.143 121.433 121.223 0.112 0.000 2.017 33 L HA -0.185 4.157 4.340 0.003 0.000 0.208 33 L C 2.727 179.736 176.870 0.233 0.000 1.073 33 L CA 1.018 55.934 54.840 0.126 0.000 0.745 33 L CB -0.429 41.708 42.059 0.129 0.000 0.894 33 L HN 0.096 nan 8.230 nan 0.000 0.432 34 Q N -0.622 119.326 119.800 0.247 0.000 2.084 34 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 34 Q C 2.225 178.332 176.000 0.178 0.000 0.978 34 Q CA 2.011 57.962 55.803 0.246 0.000 0.844 34 Q CB -0.553 28.279 28.738 0.157 0.000 0.898 34 Q HN 0.487 nan 8.270 nan 0.000 0.426 35 T N 0.828 115.462 114.554 0.134 0.000 2.896 35 T HA -0.029 4.323 4.350 0.003 0.000 0.263 35 T C 1.341 176.095 174.700 0.089 0.000 1.050 35 T CA 1.453 63.612 62.100 0.099 0.000 1.140 35 T CB -0.026 68.893 68.868 0.085 0.000 0.877 35 T HN 0.351 nan 8.240 nan 0.000 0.457 36 N N -0.107 118.653 118.700 0.099 0.000 2.523 36 N HA 0.227 4.969 4.740 0.003 0.000 0.209 36 N C 1.376 176.922 175.510 0.061 0.000 1.039 36 N CA 0.026 53.123 53.050 0.078 0.000 1.002 36 N CB -0.267 38.273 38.487 0.088 0.000 1.270 36 N HN 0.089 nan 8.380 nan 0.000 0.481 37 F N 0.884 120.762 119.950 -0.120 0.000 2.095 37 F HA -0.150 4.379 4.527 0.003 0.000 0.298 37 F C 0.977 176.601 175.800 -0.294 0.000 1.104 37 F CA 1.504 59.340 58.000 -0.273 0.000 1.232 37 F CB -0.099 38.621 39.000 -0.467 0.000 0.987 37 F HN 0.130 nan 8.300 nan 0.000 0.475 38 Y N 0.857 121.188 120.300 0.052 0.000 2.461 38 Y HA 0.194 4.745 4.550 0.003 0.000 0.277 38 Y C 0.591 176.466 175.900 -0.042 0.000 1.182 38 Y CA -0.338 57.739 58.100 -0.038 0.000 1.276 38 Y CB -1.241 37.248 38.460 0.048 0.000 1.087 38 Y HN 0.186 nan 8.280 nan 0.000 0.519 39 Q N 0.135 119.979 119.800 0.073 0.000 2.439 39 Q HA -0.233 4.108 4.340 0.003 0.000 0.325 39 Q C 0.944 176.979 176.000 0.057 0.000 1.372 39 Q CA 0.805 56.633 55.803 0.042 0.000 0.909 39 Q CB -1.898 26.842 28.738 0.003 0.000 1.167 39 Q HN 0.739 nan 8.270 nan 0.000 0.418 40 G N -0.691 108.156 108.800 0.078 0.000 2.270 40 G HA2 -0.204 3.758 3.960 0.003 0.000 0.224 40 G HA3 -0.204 3.758 3.960 0.003 0.000 0.224 40 G C 0.173 175.109 174.900 0.059 0.000 1.079 40 G CA -0.080 45.057 45.100 0.061 0.000 0.807 40 G HN 0.873 nan 8.290 nan 0.000 0.492 41 S N -1.686 114.070 115.700 0.093 0.000 3.682 41 S HA -0.194 4.278 4.470 0.003 0.000 0.354 41 S C 0.816 175.407 174.600 -0.015 0.000 1.034 41 S CA 1.985 60.210 58.200 0.042 0.000 1.084 41 S CB -0.769 62.441 63.200 0.016 0.000 0.903 41 S HN 1.067 nan 8.310 nan 0.000 0.470 42 K N -0.041 120.364 120.400 0.010 0.000 2.090 42 K HA 0.535 4.856 4.320 0.003 0.000 0.249 42 K C 0.298 176.853 176.600 -0.076 0.000 0.995 42 K CA -0.504 55.770 56.287 -0.022 0.000 0.914 42 K CB 1.133 33.637 32.500 0.006 0.000 1.057 42 K HN 0.327 nan 8.250 nan 0.000 0.462 43 c N 2.878 121.435 118.600 -0.072 0.000 2.376 43 c HA 0.345 4.917 4.570 0.003 0.000 0.341 43 c C -0.472 173.588 174.090 -0.050 0.000 1.106 43 c CA -0.126 56.149 56.329 -0.091 0.000 1.631 43 c CB -1.746 40.713 42.510 -0.086 0.000 1.649 43 c HN 0.724 nan 8.230 nan 0.000 0.456 44 E N 0.780 120.961 120.200 -0.031 0.000 2.475 44 E HA 0.254 4.606 4.350 0.003 0.000 0.221 44 E C 0.809 177.390 176.600 -0.031 0.000 0.793 44 E CA -0.485 55.898 56.400 -0.028 0.000 0.922 44 E CB 0.717 30.403 29.700 -0.023 0.000 1.778 44 E HN 0.231 nan 8.360 nan 0.000 0.392 45 S N 0.425 116.097 115.700 -0.047 0.000 2.389 45 S HA -0.126 4.346 4.470 0.003 0.000 0.231 45 S C -1.021 173.548 174.600 -0.052 0.000 1.052 45 S CA 2.189 60.352 58.200 -0.061 0.000 1.053 45 S CB -1.042 62.117 63.200 -0.068 0.000 0.886 45 S HN 0.217 nan 8.310 nan 0.000 0.456 46 P HA -0.044 nan 4.420 nan 0.000 0.216 46 P C 1.539 178.941 177.300 0.170 0.000 1.150 46 P CA 0.915 63.908 63.100 -0.178 0.000 0.837 46 P CB -0.094 31.223 31.700 -0.638 0.000 0.786 47 V N -0.137 119.918 119.914 0.236 0.000 2.358 47 V HA -0.215 3.906 4.120 0.003 0.000 0.246 47 V C 2.400 178.554 176.094 0.100 0.000 1.047 47 V CA 1.750 64.171 62.300 0.202 0.000 1.035 47 V CB -0.998 30.817 31.823 -0.014 0.000 0.658 47 V HN 0.083 nan 8.190 nan 0.000 0.452 48 R N 0.059 120.581 120.500 0.035 0.000 2.092 48 R HA -0.087 4.254 4.340 0.003 0.000 0.231 48 R C 2.411 178.720 176.300 0.014 0.000 1.119 48 R CA 0.935 57.036 56.100 0.001 0.000 0.970 48 R CB -0.300 29.973 30.300 -0.045 0.000 0.864 48 R HN 0.390 nan 8.270 nan 0.000 0.440 49 K N 0.765 121.181 120.400 0.027 0.000 2.057 49 K HA -0.056 4.266 4.320 0.003 0.000 0.206 49 K C 2.031 178.677 176.600 0.075 0.000 1.050 49 K CA 0.721 57.028 56.287 0.032 0.000 0.935 49 K CB -0.280 32.244 32.500 0.040 0.000 0.715 49 K HN 0.148 nan 8.250 nan 0.000 0.439 50 I N 1.451 122.115 120.570 0.157 0.000 2.361 50 I HA -0.206 3.966 4.170 0.003 0.000 0.251 50 I C 2.120 178.295 176.117 0.095 0.000 1.133 50 I CA 0.977 62.371 61.300 0.157 0.000 1.413 50 I CB -0.463 37.701 38.000 0.272 0.000 1.073 50 I HN 0.095 nan 8.210 nan 0.000 0.424 51 L N -0.242 121.030 121.223 0.083 0.000 2.093 51 L HA -0.197 4.145 4.340 0.003 0.000 0.208 51 L C 2.687 179.602 176.870 0.074 0.000 1.085 51 L CA 1.046 55.932 54.840 0.075 0.000 0.755 51 L CB -0.465 41.631 42.059 0.062 0.000 0.904 51 L HN 0.158 nan 8.230 nan 0.000 0.435 52 R N -0.015 120.492 120.500 0.011 0.000 2.073 52 R HA -0.126 4.216 4.340 0.003 0.000 0.234 52 R C 2.289 178.451 176.300 -0.230 0.000 1.134 52 R CA 1.375 57.400 56.100 -0.126 0.000 0.952 52 R CB -0.337 29.827 30.300 -0.227 0.000 0.850 52 R HN 0.298 nan 8.270 nan 0.000 0.433 53 I N -0.064 120.450 120.570 -0.093 0.000 2.208 53 I HA -0.278 3.893 4.170 0.003 0.000 0.245 53 I C 2.439 178.598 176.117 0.071 0.000 1.097 53 I CA 1.083 62.372 61.300 -0.019 0.000 1.363 53 I CB -0.286 37.724 38.000 0.016 0.000 1.051 53 I HN 0.062 nan 8.210 nan 0.000 0.413 54 V N 0.559 120.533 119.914 0.101 0.000 2.407 54 V HA -0.296 3.826 4.120 0.003 0.000 0.248 54 V C 2.241 178.469 176.094 0.224 0.000 1.055 54 V CA 1.804 64.187 62.300 0.137 0.000 1.049 54 V CB -0.386 31.502 31.823 0.108 0.000 0.662 54 V HN 0.414 nan 8.190 nan 0.000 0.455 55 F N 1.262 121.265 119.950 0.087 0.000 2.084 55 F HA -0.108 4.421 4.527 0.003 0.000 0.296 55 F C 2.351 178.317 175.800 0.277 0.000 1.111 55 F CA 2.125 60.216 58.000 0.151 0.000 1.224 55 F CB -1.097 37.996 39.000 0.156 0.000 0.991 55 F HN 0.393 nan 8.300 nan 0.000 0.471 56 H N -1.455 117.575 119.070 -0.066 0.000 2.456 56 H HA -0.143 4.415 4.556 0.003 0.000 0.296 56 H C 1.634 176.955 175.328 -0.011 0.000 1.079 56 H CA 0.912 56.871 56.048 -0.148 0.000 1.322 56 H CB 0.008 29.743 29.762 -0.045 0.000 1.388 56 H HN 0.319 nan 8.280 nan 0.000 0.538 57 D N 0.665 121.173 120.400 0.179 0.000 2.091 57 D HA -0.061 4.581 4.640 0.003 0.000 0.199 57 D C 2.336 178.741 176.300 0.175 0.000 0.980 57 D CA 1.196 55.295 54.000 0.165 0.000 0.831 57 D CB -0.127 40.764 40.800 0.152 0.000 0.987 57 D HN 0.271 nan 8.370 nan 0.000 0.460 58 A N -0.013 122.918 122.820 0.185 0.000 1.968 58 A HA -0.029 4.293 4.320 0.003 0.000 0.217 58 A C 2.161 179.875 177.584 0.217 0.000 1.169 58 A CA 0.727 52.884 52.037 0.200 0.000 0.638 58 A CB -0.628 18.502 19.000 0.217 0.000 0.812 58 A HN 0.342 nan 8.150 nan 0.000 0.446 59 I N 0.324 121.002 120.570 0.180 0.000 3.176 59 I HA 0.021 4.193 4.170 0.003 0.000 0.275 59 I C 1.520 177.723 176.117 0.143 0.000 1.298 59 I CA 0.265 61.668 61.300 0.172 0.000 1.445 59 I CB -0.357 37.630 38.000 -0.021 0.000 1.075 59 I HN 0.178 nan 8.210 nan 0.000 0.482 60 G N 0.750 109.636 108.800 0.143 0.000 3.101 60 G HA2 0.213 4.175 3.960 0.003 0.000 0.272 60 G HA3 0.213 4.175 3.960 0.003 0.000 0.272 60 G C -0.769 174.234 174.900 0.172 0.000 0.801 60 G CA -0.078 45.097 45.100 0.125 0.000 1.978 60 G HN 0.175 nan 8.290 nan 0.000 0.591 61 F N 1.627 121.561 119.950 -0.027 0.000 2.689 61 F HA 0.581 5.110 4.527 0.003 0.000 0.332 61 F C -0.757 175.003 175.800 -0.066 0.000 1.209 61 F CA -1.199 56.763 58.000 -0.064 0.000 1.028 61 F CB 2.149 41.147 39.000 -0.005 0.000 1.291 61 F HN 0.100 nan 8.300 nan 0.000 0.500 62 S N 7.816 123.136 115.700 -0.633 0.000 2.746 62 S HA 0.453 4.925 4.470 0.003 0.000 0.273 62 S C -2.377 171.887 174.600 -0.559 0.000 1.172 62 S CA -1.289 56.628 58.200 -0.472 0.000 1.116 62 S CB 1.460 64.504 63.200 -0.260 0.000 1.057 62 S HN 0.443 nan 8.310 nan 0.000 0.483 63 P HA -0.031 nan 4.420 nan 0.000 0.218 63 P C 1.390 178.560 177.300 -0.215 0.000 1.148 63 P CA 1.237 64.121 63.100 -0.359 0.000 0.822 63 P CB 0.173 31.730 31.700 -0.238 0.000 0.784 64 A N -1.090 121.628 122.820 -0.169 0.000 1.930 64 A HA -0.152 4.170 4.320 0.003 0.000 0.217 64 A C 2.030 179.545 177.584 -0.115 0.000 1.175 64 A CA 1.297 53.266 52.037 -0.112 0.000 0.627 64 A CB -1.512 17.438 19.000 -0.083 0.000 0.815 64 A HN 0.075 nan 8.150 nan 0.000 0.443 65 L N -0.241 120.893 121.223 -0.149 0.000 2.027 65 L HA -0.111 4.231 4.340 0.003 0.000 0.206 65 L C 2.722 179.518 176.870 -0.122 0.000 1.074 65 L CA 2.454 57.215 54.840 -0.130 0.000 0.745 65 L CB -1.194 40.767 42.059 -0.163 0.000 0.898 65 L HN 0.384 nan 8.230 nan 0.000 0.433 66 T N -0.501 113.952 114.554 -0.169 0.000 2.684 66 T HA -0.242 4.110 4.350 0.003 0.000 0.267 66 T C 1.923 176.577 174.700 -0.076 0.000 1.036 66 T CA 1.416 63.442 62.100 -0.124 0.000 1.148 66 T CB -0.471 68.295 68.868 -0.170 0.000 0.863 66 T HN 0.440 nan 8.240 nan 0.000 0.436 67 A N 1.393 124.163 122.820 -0.082 0.000 1.940 67 A HA 0.162 4.484 4.320 0.003 0.000 0.219 67 A C 2.406 179.966 177.584 -0.040 0.000 1.176 67 A CA 1.657 53.661 52.037 -0.055 0.000 0.631 67 A CB -0.849 18.118 19.000 -0.056 0.000 0.814 67 A HN 0.525 nan 8.150 nan 0.000 0.446 68 A N -1.694 121.099 122.820 -0.044 0.000 2.252 68 A HA 0.413 4.735 4.320 0.003 0.000 0.207 68 A C 1.702 179.274 177.584 -0.021 0.000 1.194 68 A CA 1.129 53.148 52.037 -0.031 0.000 0.809 68 A CB -1.135 17.844 19.000 -0.035 0.000 0.814 68 A HN 1.917 nan 8.150 nan 0.000 0.482 69 G N -1.422 107.367 108.800 -0.017 0.000 2.143 69 G HA2 -0.235 3.727 3.960 0.003 0.000 0.249 69 G HA3 -0.235 3.727 3.960 0.003 0.000 0.249 69 G C 0.041 174.948 174.900 0.011 0.000 0.981 69 G CA 0.423 45.522 45.100 -0.002 0.000 0.665 69 G HN 0.634 nan 8.290 nan 0.000 0.528 70 Q N -1.229 118.573 119.800 0.004 0.000 2.240 70 Q HA 0.660 5.002 4.340 0.003 0.000 0.260 70 Q C -0.424 175.618 176.000 0.070 0.000 1.018 70 Q CA -1.130 54.692 55.803 0.033 0.000 0.898 70 Q CB 1.482 30.224 28.738 0.006 0.000 1.301 70 Q HN 0.260 nan 8.270 nan 0.000 0.469 71 F N 0.399 120.328 119.950 -0.036 0.000 2.467 71 F HA 0.323 4.851 4.527 0.003 0.000 0.362 71 F C 0.849 176.619 175.800 -0.049 0.000 1.090 71 F CA -0.172 57.807 58.000 -0.035 0.000 1.202 71 F CB 0.817 39.805 39.000 -0.020 0.000 1.113 71 F HN 0.614 nan 8.300 nan 0.000 0.541 72 G N 3.089 111.478 108.800 -0.684 0.000 3.126 72 G HA2 0.435 4.397 3.960 0.003 0.000 0.224 72 G HA3 0.435 4.397 3.960 0.003 0.000 0.224 72 G C 0.429 174.863 174.900 -0.776 0.000 1.142 72 G CA 0.154 44.886 45.100 -0.612 0.000 0.759 72 G HN 1.402 nan 8.290 nan 0.000 0.550 73 G N -1.670 106.270 108.800 -1.433 0.000 2.712 73 G HA2 0.313 4.275 3.960 0.003 0.000 0.686 73 G HA3 0.313 4.275 3.960 0.003 0.000 0.686 73 G C 0.605 175.345 174.900 -0.268 0.000 1.181 73 G CA -0.255 44.435 45.100 -0.682 0.000 0.762 73 G HN 0.921 nan 8.290 nan 0.000 0.641 74 G N 0.060 108.935 108.800 0.125 0.000 3.189 74 G HA2 0.629 4.590 3.960 0.003 0.000 0.225 74 G HA3 0.629 4.590 3.960 0.003 0.000 0.225 74 G C 1.635 176.635 174.900 0.167 0.000 1.159 74 G CA 1.605 46.826 45.100 0.202 0.000 0.763 74 G HN 2.622 nan 8.290 nan 0.000 0.549 75 G N 0.286 109.231 108.800 0.242 0.000 2.531 75 G HA2 0.075 4.037 3.960 0.003 0.000 0.274 75 G HA3 0.075 4.037 3.960 0.003 0.000 0.274 75 G C 0.898 175.934 174.900 0.227 0.000 1.159 75 G CA 0.258 45.449 45.100 0.152 0.000 0.969 75 G HN 1.353 nan 8.290 nan 0.000 0.554 76 A N 1.218 124.204 122.820 0.276 0.000 3.074 76 A HA 0.496 4.818 4.320 0.003 0.000 0.251 76 A C 1.183 178.989 177.584 0.371 0.000 1.695 76 A CA 1.329 53.536 52.037 0.283 0.000 1.343 76 A CB -0.660 18.457 19.000 0.194 0.000 1.078 76 A HN 1.025 nan 8.150 nan 0.000 0.644 77 D N -0.950 119.681 120.400 0.385 0.000 2.369 77 D HA 0.213 4.855 4.640 0.003 0.000 0.211 77 D C 1.069 177.549 176.300 0.299 0.000 1.077 77 D CA 0.482 54.726 54.000 0.406 0.000 0.842 77 D CB -0.355 40.698 40.800 0.422 0.000 0.947 77 D HN 0.744 nan 8.370 nan 0.000 0.509 78 G N 0.858 109.809 108.800 0.251 0.000 2.153 78 G HA2 -0.372 3.589 3.960 0.003 0.000 0.252 78 G HA3 -0.372 3.589 3.960 0.003 0.000 0.252 78 G C 1.170 176.199 174.900 0.215 0.000 0.994 78 G CA 0.957 46.201 45.100 0.240 0.000 0.698 78 G HN 0.636 nan 8.290 nan 0.000 0.521 79 S N -0.534 115.312 115.700 0.242 0.000 2.423 79 S HA 0.050 4.521 4.470 0.003 0.000 0.231 79 S C 2.197 176.898 174.600 0.168 0.000 1.014 79 S CA 1.185 59.558 58.200 0.288 0.000 0.965 79 S CB -0.120 63.302 63.200 0.371 0.000 0.785 79 S HN 0.871 nan 8.310 nan 0.000 0.495 80 I N 0.572 121.203 120.570 0.101 0.000 2.567 80 I HA -0.074 4.097 4.170 0.003 0.000 0.257 80 I C 1.769 177.848 176.117 -0.064 0.000 1.184 80 I CA 1.164 62.478 61.300 0.023 0.000 1.451 80 I CB -0.028 37.998 38.000 0.044 0.000 1.089 80 I HN 0.348 nan 8.210 nan 0.000 0.441 81 I N -0.127 120.359 120.570 -0.140 0.000 2.685 81 I HA -0.027 4.145 4.170 0.003 0.000 0.251 81 I C 2.625 178.548 176.117 -0.324 0.000 1.102 81 I CA 0.862 61.952 61.300 -0.349 0.000 1.442 81 I CB -0.556 36.995 38.000 -0.747 0.000 1.194 81 I HN 0.093 nan 8.210 nan 0.000 0.448 82 A N 0.140 122.833 122.820 -0.213 0.000 1.978 82 A HA -0.179 4.143 4.320 0.003 0.000 0.220 82 A C 1.420 178.711 177.584 -0.489 0.000 1.170 82 A CA 1.525 53.440 52.037 -0.204 0.000 0.636 82 A CB -0.593 18.294 19.000 -0.189 0.000 0.810 82 A HN 0.486 nan 8.150 nan 0.000 0.448 83 H N -0.484 118.605 119.070 0.032 0.000 2.502 83 H HA 0.211 4.769 4.556 0.003 0.000 0.268 83 H C 1.436 176.731 175.328 -0.054 0.000 1.177 83 H CA 0.485 56.537 56.048 0.005 0.000 0.961 83 H CB -0.009 29.770 29.762 0.028 0.000 1.737 83 H HN 0.623 nan 8.280 nan 0.000 0.569 84 S N 0.335 116.019 115.700 -0.026 0.000 2.399 84 S HA -0.240 4.232 4.470 0.003 0.000 0.231 84 S C 1.815 176.377 174.600 -0.064 0.000 1.022 84 S CA 1.316 59.475 58.200 -0.067 0.000 0.983 84 S CB -0.380 62.768 63.200 -0.088 0.000 0.803 84 S HN 0.703 nan 8.310 nan 0.000 0.480 85 N N 2.433 121.119 118.700 -0.023 0.000 2.149 85 N HA -0.161 4.581 4.740 0.003 0.000 0.188 85 N C 1.880 177.369 175.510 -0.035 0.000 1.019 85 N CA 1.482 54.522 53.050 -0.016 0.000 0.857 85 N CB -0.678 37.818 38.487 0.015 0.000 0.997 85 N HN 0.717 nan 8.380 nan 0.000 0.426 86 I N -1.586 118.960 120.570 -0.039 0.000 2.731 86 I HA 0.132 4.304 4.170 0.003 0.000 0.260 86 I C 1.770 177.681 176.117 -0.344 0.000 1.138 86 I CA 0.719 61.967 61.300 -0.086 0.000 1.461 86 I CB -0.085 37.912 38.000 -0.005 0.000 1.128 86 I HN 0.007 nan 8.210 nan 0.000 0.438 87 E N 1.298 121.227 120.200 -0.453 0.000 2.208 87 E HA -0.024 4.328 4.350 0.003 0.000 0.193 87 E C 2.002 178.171 176.600 -0.718 0.000 0.988 87 E CA 0.987 56.799 56.400 -0.979 0.000 0.828 87 E CB -0.130 29.267 29.700 -0.505 0.000 0.763 87 E HN 0.549 nan 8.360 nan 0.000 0.478 88 L N 0.262 121.293 121.223 -0.319 0.000 2.610 88 L HA 0.043 4.385 4.340 0.003 0.000 0.232 88 L C 1.985 178.798 176.870 -0.095 0.000 1.149 88 L CA -0.061 54.685 54.840 -0.158 0.000 0.872 88 L CB -0.133 41.878 42.059 -0.081 0.000 0.992 88 L HN 0.092 nan 8.230 nan 0.000 0.447 89 A N -0.629 122.117 122.820 -0.122 0.000 2.195 89 A HA 0.107 4.429 4.320 0.003 0.000 0.210 89 A C 0.660 178.340 177.584 0.160 0.000 1.165 89 A CA -0.143 51.904 52.037 0.018 0.000 0.806 89 A CB -0.070 18.956 19.000 0.044 0.000 0.847 89 A HN 0.120 nan 8.150 nan 0.000 0.482 90 F N 0.158 120.116 119.950 0.012 0.000 2.506 90 F HA 0.255 4.784 4.527 0.003 0.000 0.351 90 F C -1.187 174.611 175.800 -0.004 0.000 1.136 90 F CA -2.113 55.886 58.000 -0.002 0.000 1.298 90 F CB -0.172 38.819 39.000 -0.014 0.000 1.145 90 F HN 0.004 nan 8.300 nan 0.000 0.593 91 P HA -0.163 nan 4.420 nan 0.000 0.215 91 P C 1.133 178.487 177.300 0.090 0.000 1.153 91 P CA 2.225 65.371 63.100 0.076 0.000 0.853 91 P CB 0.119 31.829 31.700 0.017 0.000 0.788 92 A N -1.168 121.713 122.820 0.101 0.000 2.206 92 A HA -0.044 4.278 4.320 0.003 0.000 0.211 92 A C 1.489 179.195 177.584 0.203 0.000 1.158 92 A CA 0.907 53.008 52.037 0.107 0.000 0.761 92 A CB -0.875 18.091 19.000 -0.057 0.000 0.801 92 A HN 0.106 nan 8.150 nan 0.000 0.473 93 N N 0.555 119.366 118.700 0.185 0.000 2.321 93 N HA 0.157 4.898 4.740 0.003 0.000 0.242 93 N C 0.519 176.096 175.510 0.111 0.000 1.141 93 N CA 0.407 53.571 53.050 0.189 0.000 0.864 93 N CB 0.520 39.082 38.487 0.125 0.000 1.100 93 N HN 0.380 nan 8.380 nan 0.000 0.510 94 G N -1.360 107.501 108.800 0.101 0.000 2.539 94 G HA2 0.422 4.383 3.960 0.003 0.000 0.258 94 G HA3 0.422 4.383 3.960 0.003 0.000 0.258 94 G C 0.954 175.890 174.900 0.061 0.000 1.202 94 G CA 0.111 45.252 45.100 0.067 0.000 0.851 94 G HN 0.208 nan 8.290 nan 0.000 0.556 95 G N -0.485 108.345 108.800 0.049 0.000 2.179 95 G HA2 -0.250 3.712 3.960 0.003 0.000 0.257 95 G HA3 -0.250 3.712 3.960 0.003 0.000 0.257 95 G C 0.816 175.737 174.900 0.034 0.000 1.010 95 G CA 0.698 45.826 45.100 0.046 0.000 0.736 95 G HN 0.696 nan 8.290 nan 0.000 0.513 96 L N -0.539 120.703 121.223 0.032 0.000 2.749 96 L HA 0.113 4.455 4.340 0.003 0.000 0.242 96 L C 2.695 179.576 176.870 0.018 0.000 1.103 96 L CA 0.885 55.740 54.840 0.025 0.000 0.906 96 L CB -0.253 41.821 42.059 0.025 0.000 1.228 96 L HN 0.217 nan 8.230 nan 0.000 0.517 97 T N -0.260 114.301 114.554 0.012 0.000 2.665 97 T HA -0.217 4.135 4.350 0.003 0.000 0.268 97 T C 1.286 175.991 174.700 0.008 0.000 1.035 97 T CA 1.885 63.986 62.100 0.002 0.000 1.151 97 T CB -0.223 68.646 68.868 0.001 0.000 0.862 97 T HN 0.261 nan 8.240 nan 0.000 0.438 98 D N 0.868 121.279 120.400 0.018 0.000 2.117 98 D HA -0.057 4.584 4.640 0.003 0.000 0.197 98 D C 2.384 178.712 176.300 0.047 0.000 0.987 98 D CA 1.267 55.281 54.000 0.024 0.000 0.829 98 D CB -0.675 40.136 40.800 0.020 0.000 0.961 98 D HN 0.375 nan 8.370 nan 0.000 0.460 99 T N 1.386 115.978 114.554 0.064 0.000 2.777 99 T HA -0.070 4.281 4.350 0.003 0.000 0.266 99 T C 2.017 176.778 174.700 0.101 0.000 1.040 99 T CA 0.318 62.504 62.100 0.143 0.000 1.141 99 T CB 0.029 68.982 68.868 0.142 0.000 0.868 99 T HN 0.072 nan 8.240 nan 0.000 0.444 100 I N 1.645 122.228 120.570 0.022 0.000 2.208 100 I HA -0.111 4.061 4.170 0.003 0.000 0.245 100 I C 2.535 178.610 176.117 -0.070 0.000 1.097 100 I CA 1.422 62.692 61.300 -0.050 0.000 1.363 100 I CB -0.997 36.964 38.000 -0.066 0.000 1.051 100 I HN 0.250 nan 8.210 nan 0.000 0.413 101 E N 0.773 120.954 120.200 -0.032 0.000 2.106 101 E HA -0.126 4.226 4.350 0.003 0.000 0.192 101 E C 2.306 178.902 176.600 -0.006 0.000 0.984 101 E CA 1.304 57.686 56.400 -0.030 0.000 0.806 101 E CB -0.196 29.498 29.700 -0.010 0.000 0.750 101 E HN 0.460 nan 8.360 nan 0.000 0.458 102 A N 1.079 123.925 122.820 0.043 0.000 1.933 102 A HA -0.117 4.204 4.320 0.003 0.000 0.218 102 A C 2.365 179.950 177.584 0.002 0.000 1.175 102 A CA 0.974 53.063 52.037 0.087 0.000 0.628 102 A CB -0.614 18.536 19.000 0.250 0.000 0.814 102 A HN 0.171 nan 8.150 nan 0.000 0.444 103 L N -1.245 119.927 121.223 -0.084 0.000 2.093 103 L HA -0.125 4.217 4.340 0.003 0.000 0.208 103 L C 2.758 179.569 176.870 -0.097 0.000 1.085 103 L CA 1.400 56.131 54.840 -0.180 0.000 0.755 103 L CB -0.451 41.474 42.059 -0.224 0.000 0.904 103 L HN 0.439 nan 8.230 nan 0.000 0.435 104 R N 0.460 120.879 120.500 -0.135 0.000 2.083 104 R HA -0.227 4.115 4.340 0.003 0.000 0.237 104 R C 2.313 178.657 176.300 0.074 0.000 1.137 104 R CA 1.710 57.737 56.100 -0.121 0.000 0.951 104 R CB -0.273 29.933 30.300 -0.157 0.000 0.851 104 R HN 0.356 nan 8.270 nan 0.000 0.434 105 A N 0.209 123.050 122.820 0.036 0.000 1.877 105 A HA -0.122 4.199 4.320 0.003 0.000 0.216 105 A C 2.304 179.932 177.584 0.073 0.000 1.186 105 A CA 1.717 53.784 52.037 0.051 0.000 0.620 105 A CB -0.637 18.383 19.000 0.033 0.000 0.822 105 A HN 0.243 nan 8.150 nan 0.000 0.443 106 V N -0.032 119.930 119.914 0.080 0.000 2.343 106 V HA -0.196 3.925 4.120 0.003 0.000 0.247 106 V C 2.812 179.025 176.094 0.198 0.000 1.051 106 V CA 1.989 64.380 62.300 0.151 0.000 1.036 106 V CB -1.485 30.381 31.823 0.071 0.000 0.654 106 V HN 0.628 nan 8.190 nan 0.000 0.451 107 G N -0.284 108.631 108.800 0.191 0.000 2.421 107 G HA2 -0.227 3.734 3.960 0.003 0.000 0.216 107 G HA3 -0.227 3.734 3.960 0.003 0.000 0.216 107 G C 1.603 176.567 174.900 0.108 0.000 1.171 107 G CA 1.078 46.311 45.100 0.222 0.000 0.775 107 G HN 0.479 nan 8.290 nan 0.000 0.543 108 I N 0.907 121.559 120.570 0.136 0.000 2.202 108 I HA -0.142 4.029 4.170 0.003 0.000 0.242 108 I C 2.374 178.471 176.117 -0.033 0.000 1.091 108 I CA 0.816 62.138 61.300 0.036 0.000 1.368 108 I CB -0.160 37.885 38.000 0.076 0.000 1.058 108 I HN 0.062 nan 8.210 nan 0.000 0.410 109 N N 0.067 118.736 118.700 -0.052 0.000 2.309 109 N HA -0.168 4.574 4.740 0.003 0.000 0.182 109 N C 1.400 176.698 175.510 -0.354 0.000 1.018 109 N CA 1.341 54.274 53.050 -0.196 0.000 0.876 109 N CB -0.352 37.987 38.487 -0.246 0.000 0.972 109 N HN 0.503 nan 8.380 nan 0.000 0.434 110 H N -1.518 117.492 119.070 -0.099 0.000 2.652 110 H HA 0.336 4.893 4.556 0.003 0.000 0.274 110 H C 0.865 176.070 175.328 -0.206 0.000 1.021 110 H CA 0.318 56.267 56.048 -0.163 0.000 1.187 110 H CB 0.393 30.023 29.762 -0.221 0.000 1.505 110 H HN 0.154 nan 8.280 nan 0.000 0.530 111 G N 1.446 110.193 108.800 -0.089 0.000 2.273 111 G HA2 -0.255 3.707 3.960 0.003 0.000 0.280 111 G HA3 -0.255 3.707 3.960 0.003 0.000 0.280 111 G C 0.197 174.999 174.900 -0.163 0.000 1.047 111 G CA 0.502 45.527 45.100 -0.126 0.000 0.869 111 G HN 0.452 nan 8.290 nan 0.000 0.502 112 V N -2.349 117.461 119.914 -0.172 0.000 2.881 112 V HA 0.945 5.066 4.120 0.003 0.000 0.316 112 V C 0.756 176.799 176.094 -0.085 0.000 1.070 112 V CA -0.325 61.874 62.300 -0.170 0.000 0.976 112 V CB 1.684 33.287 31.823 -0.366 0.000 1.038 112 V HN 1.416 nan 8.190 nan 0.000 0.446 113 S N 1.621 117.320 115.700 -0.001 0.000 2.585 113 S HA 0.344 4.816 4.470 0.003 0.000 0.273 113 S C 0.580 175.230 174.600 0.084 0.000 1.339 113 S CA -0.209 57.958 58.200 -0.055 0.000 1.028 113 S CB 0.358 63.560 63.200 0.005 0.000 0.906 113 S HN 0.587 nan 8.310 nan 0.000 0.528 114 F N 2.123 122.113 119.950 0.066 0.000 2.171 114 F HA 0.121 4.650 4.527 0.003 0.000 0.300 114 F C 2.656 178.505 175.800 0.081 0.000 1.090 114 F CA 1.000 59.038 58.000 0.064 0.000 1.293 114 F CB -1.511 37.511 39.000 0.036 0.000 1.013 114 F HN 0.808 nan 8.300 nan 0.000 0.486 115 G N -0.384 108.570 108.800 0.257 0.000 2.418 115 G HA2 -0.226 3.735 3.960 0.003 0.000 0.217 115 G HA3 -0.226 3.735 3.960 0.003 0.000 0.217 115 G C 1.417 176.382 174.900 0.109 0.000 1.158 115 G CA 1.081 46.273 45.100 0.153 0.000 0.771 115 G HN 0.229 nan 8.290 nan 0.000 0.545 116 D N 0.021 120.497 120.400 0.127 0.000 2.117 116 D HA -0.067 4.575 4.640 0.003 0.000 0.198 116 D C 2.398 178.863 176.300 0.276 0.000 0.982 116 D CA 0.421 54.522 54.000 0.169 0.000 0.828 116 D CB -0.366 40.593 40.800 0.265 0.000 0.967 116 D HN 0.224 nan 8.370 nan 0.000 0.464 117 L N 0.915 122.362 121.223 0.373 0.000 2.042 117 L HA -0.125 4.217 4.340 0.003 0.000 0.210 117 L C 2.078 179.074 176.870 0.210 0.000 1.076 117 L CA 1.378 56.440 54.840 0.371 0.000 0.749 117 L CB -0.429 41.822 42.059 0.320 0.000 0.893 117 L HN 0.003 nan 8.230 nan 0.000 0.432 118 I N -0.988 119.673 120.570 0.152 0.000 2.226 118 I HA -0.266 3.906 4.170 0.003 0.000 0.245 118 I C 2.441 178.602 176.117 0.074 0.000 1.100 118 I CA 0.831 62.180 61.300 0.083 0.000 1.374 118 I CB -0.404 37.647 38.000 0.085 0.000 1.057 118 I HN 0.369 nan 8.210 nan 0.000 0.413 119 Q N 0.006 119.868 119.800 0.104 0.000 2.079 119 Q HA -0.201 4.141 4.340 0.003 0.000 0.200 119 Q C 2.144 178.167 176.000 0.038 0.000 0.974 119 Q CA 1.684 57.547 55.803 0.099 0.000 0.840 119 Q CB -0.580 28.247 28.738 0.147 0.000 0.898 119 Q HN 0.447 nan 8.270 nan 0.000 0.430 120 F N 1.242 121.046 119.950 -0.243 0.000 2.113 120 F HA -0.113 4.416 4.527 0.003 0.000 0.297 120 F C 2.174 177.787 175.800 -0.311 0.000 1.103 120 F CA 1.403 58.988 58.000 -0.691 0.000 1.248 120 F CB -0.429 37.980 39.000 -0.984 0.000 0.999 120 F HN 0.045 nan 8.300 nan 0.000 0.475 121 A N -0.840 121.917 122.820 -0.105 0.000 2.019 121 A HA -0.143 4.179 4.320 0.003 0.000 0.219 121 A C 2.150 179.714 177.584 -0.033 0.000 1.164 121 A CA 2.107 54.095 52.037 -0.081 0.000 0.644 121 A CB -1.339 17.608 19.000 -0.090 0.000 0.805 121 A HN 0.455 nan 8.150 nan 0.000 0.449 122 T N 0.124 114.643 114.554 -0.057 0.000 2.737 122 T HA 0.025 4.377 4.350 0.003 0.000 0.265 122 T C 2.290 176.907 174.700 -0.137 0.000 1.038 122 T CA 1.492 63.567 62.100 -0.041 0.000 1.144 122 T CB -0.424 68.436 68.868 -0.013 0.000 0.866 122 T HN 0.587 nan 8.240 nan 0.000 0.434 123 A N 0.980 123.667 122.820 -0.222 0.000 1.902 123 A HA -0.051 4.271 4.320 0.003 0.000 0.217 123 A C 2.575 179.958 177.584 -0.334 0.000 1.181 123 A CA 1.390 53.270 52.037 -0.262 0.000 0.623 123 A CB -1.017 17.814 19.000 -0.282 0.000 0.818 123 A HN 0.349 nan 8.150 nan 0.000 0.443 124 V N -0.112 119.519 119.914 -0.472 0.000 2.307 124 V HA -0.156 3.966 4.120 0.003 0.000 0.245 124 V C 2.842 178.710 176.094 -0.377 0.000 1.045 124 V CA 1.909 63.956 62.300 -0.421 0.000 1.024 124 V CB -1.511 30.018 31.823 -0.490 0.000 0.651 124 V HN 0.604 nan 8.190 nan 0.000 0.449 125 G N -0.678 107.891 108.800 -0.385 0.000 2.446 125 G HA2 -0.283 3.679 3.960 0.003 0.000 0.217 125 G HA3 -0.283 3.679 3.960 0.003 0.000 0.217 125 G C 1.624 176.278 174.900 -0.409 0.000 1.168 125 G CA 1.123 45.822 45.100 -0.668 0.000 0.771 125 G HN 0.402 nan 8.290 nan 0.000 0.551 126 M N 1.579 121.017 119.600 -0.269 0.000 2.213 126 M HA -0.090 4.392 4.480 0.003 0.000 0.263 126 M C 2.918 179.079 176.300 -0.231 0.000 1.062 126 M CA 1.556 56.710 55.300 -0.243 0.000 1.105 126 M CB -0.269 32.188 32.600 -0.238 0.000 1.385 126 M HN 0.446 nan 8.290 nan 0.000 0.417 127 S N 0.059 115.622 115.700 -0.228 0.000 2.500 127 S HA -0.116 4.356 4.470 0.003 0.000 0.239 127 S C 1.058 175.559 174.600 -0.165 0.000 0.989 127 S CA 1.298 59.392 58.200 -0.177 0.000 0.951 127 S CB -0.872 62.228 63.200 -0.166 0.000 0.759 127 S HN 0.588 nan 8.310 nan 0.000 0.523 128 N N -0.228 118.341 118.700 -0.218 0.000 2.412 128 N HA 0.182 4.924 4.740 0.003 0.000 0.184 128 N C -0.704 174.726 175.510 -0.133 0.000 1.101 128 N CA 0.060 53.000 53.050 -0.183 0.000 0.881 128 N CB 0.184 38.513 38.487 -0.264 0.000 0.969 128 N HN 0.336 nan 8.380 nan 0.000 0.459 129 c N 2.205 120.728 118.600 -0.129 0.000 2.264 129 c HA 0.378 4.949 4.570 0.003 0.000 0.324 129 c C -2.234 171.832 174.090 -0.040 0.000 1.267 129 c CA -1.979 54.302 56.329 -0.079 0.000 1.618 129 c CB 0.823 43.283 42.510 -0.084 0.000 2.278 129 c HN 0.156 nan 8.230 nan 0.000 0.499 130 P HA 0.192 nan 4.420 nan 0.000 0.263 130 P C 1.006 178.335 177.300 0.048 0.000 1.175 130 P CA 1.907 65.011 63.100 0.007 0.000 0.761 130 P CB 0.311 32.015 31.700 0.006 0.000 0.794 131 G N 1.604 110.437 108.800 0.055 0.000 2.241 131 G HA2 -0.243 3.719 3.960 0.003 0.000 0.244 131 G HA3 -0.243 3.719 3.960 0.003 0.000 0.244 131 G C 0.407 175.418 174.900 0.185 0.000 0.998 131 G CA 0.014 45.182 45.100 0.113 0.000 0.621 131 G HN 0.587 nan 8.290 nan 0.000 0.519 132 S N 3.289 119.032 115.700 0.072 0.000 2.572 132 S HA 0.487 4.959 4.470 0.003 0.000 0.279 132 S C -1.229 173.340 174.600 -0.051 0.000 1.341 132 S CA -0.088 58.049 58.200 -0.106 0.000 1.043 132 S CB 1.420 64.463 63.200 -0.262 0.000 0.887 132 S HN 0.558 nan 8.310 nan 0.000 0.516 133 P HA 0.251 nan 4.420 nan 0.000 0.276 133 P C -0.934 176.338 177.300 -0.046 0.000 1.261 133 P CA -0.640 62.461 63.100 0.001 0.000 0.800 133 P CB 0.633 32.376 31.700 0.072 0.000 1.066 134 R N 0.931 121.415 120.500 -0.026 0.000 2.210 134 R HA 0.306 4.648 4.340 0.003 0.000 0.338 134 R C -0.161 176.116 176.300 -0.039 0.000 1.062 134 R CA -0.817 55.259 56.100 -0.041 0.000 0.902 134 R CB -0.064 30.224 30.300 -0.021 0.000 1.050 134 R HN 0.356 nan 8.270 nan 0.000 0.461 135 L N 2.362 123.548 121.223 -0.062 0.000 2.439 135 L HA 0.076 4.418 4.340 0.003 0.000 0.269 135 L C 0.914 177.770 176.870 -0.024 0.000 1.179 135 L CA 0.330 55.136 54.840 -0.057 0.000 0.828 135 L CB 0.567 42.576 42.059 -0.084 0.000 1.106 135 L HN 0.527 nan 8.230 nan 0.000 0.467 136 E N 1.667 121.855 120.200 -0.020 0.000 2.398 136 E HA 0.057 4.408 4.350 0.003 0.000 0.263 136 E C -1.497 175.135 176.600 0.052 0.000 1.046 136 E CA -0.157 56.241 56.400 -0.003 0.000 0.908 136 E CB 0.511 30.191 29.700 -0.034 0.000 0.963 136 E HN 0.352 nan 8.360 nan 0.000 0.431 137 F N 5.693 125.574 119.950 -0.115 0.000 2.539 137 F HA 0.361 4.889 4.527 0.003 0.000 0.328 137 F C -1.966 173.724 175.800 -0.183 0.000 1.148 137 F CA -1.049 56.858 58.000 -0.154 0.000 0.940 137 F CB 0.730 39.643 39.000 -0.145 0.000 1.194 137 F HN 0.307 nan 8.300 nan 0.000 0.438 138 L N 4.531 125.215 121.223 -0.898 0.000 2.325 138 L HA 0.660 5.002 4.340 0.003 0.000 0.278 138 L C 0.110 176.319 176.870 -1.102 0.000 1.023 138 L CA -0.404 53.954 54.840 -0.802 0.000 0.811 138 L CB 1.852 43.666 42.059 -0.407 0.000 1.249 138 L HN 0.699 nan 8.230 nan 0.000 0.431 139 T N 0.468 114.544 114.554 -0.797 0.000 2.924 139 T HA 0.671 5.023 4.350 0.003 0.000 0.291 139 T C 0.411 174.963 174.700 -0.247 0.000 1.045 139 T CA 0.290 62.071 62.100 -0.533 0.000 1.015 139 T CB 1.477 70.122 68.868 -0.373 0.000 1.103 139 T HN 0.864 nan 8.240 nan 0.000 0.496 140 G N 2.350 111.075 108.800 -0.124 0.000 2.260 140 G HA2 -0.130 3.832 3.960 0.003 0.000 0.179 140 G HA3 -0.130 3.832 3.960 0.003 0.000 0.179 140 G C 0.095 174.922 174.900 -0.122 0.000 1.002 140 G CA -0.515 44.532 45.100 -0.089 0.000 0.677 140 G HN 0.812 nan 8.290 nan 0.000 0.486 141 R N 1.522 121.869 120.500 -0.255 0.000 2.484 141 R HA 0.393 4.735 4.340 0.003 0.000 0.293 141 R C 0.996 177.247 176.300 -0.082 0.000 1.023 141 R CA 0.706 56.559 56.100 -0.413 0.000 1.037 141 R CB 0.729 30.558 30.300 -0.785 0.000 0.951 141 R HN 0.269 nan 8.270 nan 0.000 0.418 142 S N 1.550 117.319 115.700 0.116 0.000 2.558 142 S HA -0.091 4.381 4.470 0.003 0.000 0.288 142 S C 1.147 175.818 174.600 0.118 0.000 1.318 142 S CA -0.299 57.981 58.200 0.134 0.000 1.056 142 S CB 0.481 63.799 63.200 0.197 0.000 0.853 142 S HN 0.647 nan 8.310 nan 0.000 0.505 143 N N 2.746 121.474 118.700 0.048 0.000 2.494 143 N HA 0.004 4.746 4.740 0.003 0.000 0.182 143 N C 0.293 175.834 175.510 0.052 0.000 1.076 143 N CA 0.379 53.431 53.050 0.002 0.000 0.908 143 N CB 0.064 38.479 38.487 -0.119 0.000 0.967 143 N HN 0.419 nan 8.380 nan 0.000 0.449 144 S N -0.351 115.402 115.700 0.090 0.000 2.528 144 S HA 0.463 4.935 4.470 0.003 0.000 0.277 144 S C -0.482 174.226 174.600 0.180 0.000 1.297 144 S CA -0.532 57.734 58.200 0.110 0.000 1.052 144 S CB 0.088 63.339 63.200 0.085 0.000 0.917 144 S HN 0.376 nan 8.310 nan 0.000 0.492 145 S N 3.883 119.722 115.700 0.231 0.000 2.579 145 S HA 0.580 5.052 4.470 0.003 0.000 0.272 145 S C -1.284 173.526 174.600 0.349 0.000 1.141 145 S CA -1.055 57.326 58.200 0.303 0.000 0.843 145 S CB 1.350 64.763 63.200 0.357 0.000 1.122 145 S HN 0.730 nan 8.310 nan 0.000 0.468 146 Q N 0.427 120.345 119.800 0.197 0.000 2.248 146 Q HA 0.567 4.909 4.340 0.003 0.000 0.263 146 Q C -2.732 173.236 176.000 -0.054 0.000 1.007 146 Q CA -2.457 53.284 55.803 -0.104 0.000 0.877 146 Q CB 1.276 29.746 28.738 -0.447 0.000 1.315 146 Q HN 0.415 nan 8.270 nan 0.000 0.454 147 P HA -0.050 nan 4.420 nan 0.000 0.268 147 P C -0.737 176.705 177.300 0.236 0.000 1.205 147 P CA 0.011 63.058 63.100 -0.088 0.000 0.771 147 P CB 0.770 32.378 31.700 -0.154 0.000 0.858 148 S N 3.665 119.534 115.700 0.282 0.000 2.568 148 S HA 0.196 4.667 4.470 0.003 0.000 0.282 148 S C -2.138 172.655 174.600 0.321 0.000 1.338 148 S CA -0.933 57.449 58.200 0.304 0.000 1.045 148 S CB -0.624 62.770 63.200 0.322 0.000 0.873 148 S HN 0.211 nan 8.310 nan 0.000 0.516 149 P HA 0.252 nan 4.420 nan 0.000 0.269 149 P C -2.269 174.987 177.300 -0.073 0.000 1.215 149 P CA -1.079 62.067 63.100 0.078 0.000 0.780 149 P CB 0.106 31.796 31.700 -0.017 0.000 0.898 150 P HA 0.015 nan 4.420 nan 0.000 0.277 150 P C -0.429 176.579 177.300 -0.487 0.000 1.271 150 P CA -0.051 62.556 63.100 -0.821 0.000 0.795 150 P CB 0.342 31.659 31.700 -0.639 0.000 1.101 151 S N -1.680 113.708 115.700 -0.519 0.000 3.476 151 S HA -0.141 4.330 4.470 0.003 0.000 0.309 151 S C 0.798 175.283 174.600 -0.191 0.000 1.222 151 S CA 0.788 58.821 58.200 -0.278 0.000 0.922 151 S CB -2.374 60.713 63.200 -0.188 0.000 1.023 151 S HN 0.513 nan 8.310 nan 0.000 0.591 152 L N -0.304 120.800 121.223 -0.199 0.000 2.640 152 L HA 0.394 4.736 4.340 0.003 0.000 0.230 152 L C 0.487 177.289 176.870 -0.113 0.000 1.123 152 L CA 0.298 55.070 54.840 -0.114 0.000 0.900 152 L CB 0.131 42.140 42.059 -0.083 0.000 1.146 152 L HN 0.373 nan 8.230 nan 0.000 0.484 153 I N 1.426 121.895 120.570 -0.169 0.000 2.315 153 I HA 0.256 4.427 4.170 0.003 0.000 0.291 153 I C -1.961 174.087 176.117 -0.116 0.000 1.006 153 I CA -1.943 59.207 61.300 -0.249 0.000 1.265 153 I CB 1.112 38.864 38.000 -0.414 0.000 1.387 153 I HN -0.182 nan 8.210 nan 0.000 0.475 154 P HA 0.121 nan 4.420 nan 0.000 0.266 154 P C -0.006 177.364 177.300 0.117 0.000 1.195 154 P CA -0.109 63.050 63.100 0.099 0.000 0.768 154 P CB 0.597 32.420 31.700 0.205 0.000 0.838 155 G N 2.451 111.328 108.800 0.128 0.000 2.489 155 G HA2 0.459 4.421 3.960 0.003 0.000 0.327 155 G HA3 0.459 4.421 3.960 0.003 0.000 0.327 155 G C -1.938 173.077 174.900 0.192 0.000 1.189 155 G CA -1.354 43.850 45.100 0.173 0.000 0.962 155 G HN 0.257 nan 8.290 nan 0.000 0.486 156 P HA 0.010 nan 4.420 nan 0.000 0.229 156 P C 1.367 178.689 177.300 0.036 0.000 1.160 156 P CA 1.023 64.213 63.100 0.150 0.000 0.777 156 P CB 0.363 32.166 31.700 0.172 0.000 0.814 157 G N -0.710 108.121 108.800 0.052 0.000 3.042 157 G HA2 -0.007 3.954 3.960 0.003 0.000 0.212 157 G HA3 -0.007 3.954 3.960 0.003 0.000 0.212 157 G C 0.551 175.479 174.900 0.046 0.000 1.166 157 G CA -0.309 44.779 45.100 -0.021 0.000 0.767 157 G HN 0.326 nan 8.290 nan 0.000 0.546 158 N N 1.066 119.812 118.700 0.076 0.000 2.482 158 N HA 0.291 5.033 4.740 0.003 0.000 0.260 158 N C 0.628 176.164 175.510 0.043 0.000 1.236 158 N CA 0.093 53.182 53.050 0.065 0.000 0.938 158 N CB 0.687 39.220 38.487 0.077 0.000 1.128 158 N HN 0.180 nan 8.380 nan 0.000 0.448 159 T N -2.048 112.526 114.554 0.034 0.000 2.766 159 T HA 0.076 4.428 4.350 0.003 0.000 0.295 159 T C 1.487 176.205 174.700 0.030 0.000 1.024 159 T CA -0.876 61.237 62.100 0.021 0.000 1.018 159 T CB 0.734 69.611 68.868 0.016 0.000 1.002 159 T HN 0.130 nan 8.240 nan 0.000 0.532 160 V N 1.481 121.407 119.914 0.020 0.000 2.407 160 V HA -0.158 3.963 4.120 0.003 0.000 0.248 160 V C 2.975 179.093 176.094 0.040 0.000 1.055 160 V CA 2.353 64.671 62.300 0.030 0.000 1.049 160 V CB -1.419 30.412 31.823 0.012 0.000 0.662 160 V HN 1.096 nan 8.190 nan 0.000 0.455 161 T N 0.526 115.099 114.554 0.031 0.000 2.746 161 T HA -0.168 4.184 4.350 0.003 0.000 0.267 161 T C 2.095 176.820 174.700 0.041 0.000 1.039 161 T CA 1.620 63.740 62.100 0.034 0.000 1.142 161 T CB -0.429 68.453 68.868 0.024 0.000 0.866 161 T HN 0.575 nan 8.240 nan 0.000 0.444 162 A N 1.161 124.005 122.820 0.040 0.000 1.902 162 A HA -0.026 4.295 4.320 0.003 0.000 0.217 162 A C 2.306 179.927 177.584 0.062 0.000 1.181 162 A CA 1.243 53.306 52.037 0.044 0.000 0.623 162 A CB -0.792 18.233 19.000 0.042 0.000 0.818 162 A HN 0.518 nan 8.150 nan 0.000 0.443 163 I N -0.321 120.294 120.570 0.074 0.000 2.142 163 I HA -0.261 3.911 4.170 0.003 0.000 0.240 163 I C 2.371 178.552 176.117 0.107 0.000 1.078 163 I CA 1.225 62.585 61.300 0.100 0.000 1.343 163 I CB -0.391 37.674 38.000 0.108 0.000 1.046 163 I HN 0.282 nan 8.210 nan 0.000 0.405 164 L N 0.229 121.508 121.223 0.093 0.000 2.083 164 L HA -0.229 4.113 4.340 0.003 0.000 0.209 164 L C 2.099 179.026 176.870 0.096 0.000 1.083 164 L CA 1.176 56.076 54.840 0.100 0.000 0.752 164 L CB -0.737 41.371 42.059 0.083 0.000 0.899 164 L HN 0.270 nan 8.230 nan 0.000 0.433 165 D N -0.241 120.204 120.400 0.074 0.000 2.097 165 D HA -0.183 4.459 4.640 0.003 0.000 0.197 165 D C 2.221 178.564 176.300 0.073 0.000 0.984 165 D CA 0.980 55.018 54.000 0.062 0.000 0.826 165 D CB -0.080 40.745 40.800 0.042 0.000 0.973 165 D HN 0.055 nan 8.370 nan 0.000 0.460 166 R N 0.258 120.806 120.500 0.080 0.000 2.073 166 R HA -0.041 4.301 4.340 0.003 0.000 0.234 166 R C 2.038 178.427 176.300 0.149 0.000 1.134 166 R CA 1.230 57.383 56.100 0.089 0.000 0.952 166 R CB -0.393 29.956 30.300 0.081 0.000 0.850 166 R HN 0.058 nan 8.270 nan 0.000 0.433 167 M N -0.485 119.230 119.600 0.193 0.000 2.175 167 M HA 0.046 4.528 4.480 0.003 0.000 0.264 167 M C 2.195 178.683 176.300 0.314 0.000 1.063 167 M CA 1.742 57.224 55.300 0.302 0.000 1.119 167 M CB -1.362 31.393 32.600 0.258 0.000 1.377 167 M HN 0.424 nan 8.290 nan 0.000 0.415 168 G N 0.146 109.062 108.800 0.194 0.000 2.418 168 G HA2 -0.268 3.694 3.960 0.003 0.000 0.217 168 G HA3 -0.268 3.694 3.960 0.003 0.000 0.217 168 G C 1.235 176.191 174.900 0.093 0.000 1.158 168 G CA 1.353 46.534 45.100 0.135 0.000 0.771 168 G HN 0.471 nan 8.290 nan 0.000 0.545 169 D N 0.985 121.434 120.400 0.082 0.000 2.117 169 D HA 0.003 4.645 4.640 0.003 0.000 0.197 169 D C 2.638 178.971 176.300 0.054 0.000 0.987 169 D CA 1.484 55.505 54.000 0.036 0.000 0.829 169 D CB -0.421 40.384 40.800 0.009 0.000 0.961 169 D HN 0.229 nan 8.370 nan 0.000 0.460 170 A N -0.958 121.951 122.820 0.148 0.000 2.019 170 A HA 0.279 4.600 4.320 0.003 0.000 0.219 170 A C 1.969 179.611 177.584 0.097 0.000 1.164 170 A CA 1.768 53.959 52.037 0.257 0.000 0.644 170 A CB -0.435 18.819 19.000 0.423 0.000 0.805 170 A HN 0.629 nan 8.150 nan 0.000 0.449 171 G N -3.350 105.424 108.800 -0.044 0.000 2.234 171 G HA2 -0.032 3.930 3.960 0.003 0.000 0.153 171 G HA3 -0.032 3.930 3.960 0.003 0.000 0.153 171 G C -0.160 174.502 174.900 -0.396 0.000 1.013 171 G CA -0.287 44.665 45.100 -0.246 0.000 0.712 171 G HN 0.265 nan 8.290 nan 0.000 0.491 172 F N 2.582 122.584 119.950 0.086 0.000 2.443 172 F HA 0.674 5.203 4.527 0.003 0.000 0.335 172 F C 1.119 176.957 175.800 0.063 0.000 1.104 172 F CA -0.350 57.692 58.000 0.071 0.000 1.013 172 F CB 1.808 40.855 39.000 0.079 0.000 1.136 172 F HN 0.181 nan 8.300 nan 0.000 0.470 173 S N 2.115 117.947 115.700 0.219 0.000 2.614 173 S HA 0.297 4.769 4.470 0.003 0.000 0.265 173 S C -2.037 172.658 174.600 0.159 0.000 1.303 173 S CA -1.053 57.235 58.200 0.147 0.000 1.000 173 S CB 1.242 64.504 63.200 0.104 0.000 0.935 173 S HN 0.385 nan 8.310 nan 0.000 0.551 174 P HA -0.112 nan 4.420 nan 0.000 0.216 174 P C 0.654 178.028 177.300 0.124 0.000 1.150 174 P CA 1.350 64.522 63.100 0.119 0.000 0.843 174 P CB -0.050 31.708 31.700 0.096 0.000 0.787 175 D N -0.690 119.775 120.400 0.107 0.000 2.117 175 D HA -0.141 4.501 4.640 0.003 0.000 0.197 175 D C 1.872 178.231 176.300 0.098 0.000 0.987 175 D CA 1.104 55.160 54.000 0.093 0.000 0.829 175 D CB -0.516 40.325 40.800 0.069 0.000 0.961 175 D HN 0.313 nan 8.370 nan 0.000 0.460 176 E N -0.018 120.258 120.200 0.127 0.000 2.204 176 E HA -0.085 4.267 4.350 0.003 0.000 0.194 176 E C 2.183 178.819 176.600 0.060 0.000 0.989 176 E CA 0.271 56.753 56.400 0.137 0.000 0.824 176 E CB 0.249 30.119 29.700 0.284 0.000 0.756 176 E HN 0.087 nan 8.360 nan 0.000 0.477 177 V N 0.749 120.709 119.914 0.077 0.000 2.295 177 V HA -0.231 3.890 4.120 0.003 0.000 0.246 177 V C 2.289 178.416 176.094 0.055 0.000 1.049 177 V CA 1.326 63.638 62.300 0.019 0.000 1.024 177 V CB -0.330 31.547 31.823 0.091 0.000 0.648 177 V HN 0.144 nan 8.190 nan 0.000 0.447 178 V N 0.282 120.275 119.914 0.132 0.000 2.407 178 V HA -0.234 3.887 4.120 0.003 0.000 0.248 178 V C 2.258 178.405 176.094 0.088 0.000 1.055 178 V CA 2.066 64.469 62.300 0.171 0.000 1.049 178 V CB -0.736 31.211 31.823 0.206 0.000 0.662 178 V HN 0.556 nan 8.190 nan 0.000 0.455 179 D N -0.039 120.399 120.400 0.062 0.000 2.144 179 D HA -0.129 4.513 4.640 0.003 0.000 0.199 179 D C 1.957 178.355 176.300 0.163 0.000 0.984 179 D CA 0.930 54.983 54.000 0.088 0.000 0.834 179 D CB -0.235 40.610 40.800 0.074 0.000 0.955 179 D HN 0.249 nan 8.370 nan 0.000 0.465 180 L N 0.596 121.841 121.223 0.037 0.000 2.201 180 L HA -0.077 4.265 4.340 0.003 0.000 0.212 180 L C 1.841 178.689 176.870 -0.037 0.000 1.105 180 L CA 0.825 55.650 54.840 -0.025 0.000 0.775 180 L CB -0.505 41.382 42.059 -0.287 0.000 0.913 180 L HN 0.064 nan 8.230 nan 0.000 0.440 181 L N -0.603 120.559 121.223 -0.102 0.000 2.622 181 L HA 0.020 4.362 4.340 0.003 0.000 0.233 181 L C 2.398 179.076 176.870 -0.320 0.000 1.156 181 L CA 1.179 55.855 54.840 -0.274 0.000 0.866 181 L CB -1.698 40.279 42.059 -0.136 0.000 0.980 181 L HN 0.265 nan 8.230 nan 0.000 0.448 182 A N -0.405 122.366 122.820 -0.082 0.000 2.070 182 A HA -0.119 4.202 4.320 0.003 0.000 0.220 182 A C 2.447 179.848 177.584 -0.305 0.000 1.159 182 A CA 1.300 53.219 52.037 -0.197 0.000 0.656 182 A CB -0.359 18.572 19.000 -0.115 0.000 0.800 182 A HN 0.391 nan 8.150 nan 0.000 0.453 183 A N -1.100 121.591 122.820 -0.215 0.000 2.125 183 A HA -0.182 4.140 4.320 0.003 0.000 0.219 183 A C 1.696 179.192 177.584 -0.146 0.000 1.156 183 A CA 1.318 53.285 52.037 -0.117 0.000 0.671 183 A CB -1.007 18.001 19.000 0.014 0.000 0.794 183 A HN 0.779 nan 8.150 nan 0.000 0.459 184 H N -1.339 117.368 119.070 -0.603 0.000 2.556 184 H HA 0.042 4.600 4.556 0.003 0.000 0.268 184 H C 1.935 176.796 175.328 -0.777 0.000 0.996 184 H CA 0.434 55.981 56.048 -0.835 0.000 1.157 184 H CB 0.286 29.181 29.762 -1.444 0.000 1.355 184 H HN 0.557 nan 8.280 nan 0.000 0.597 185 S N 0.522 115.964 115.700 -0.430 0.000 2.561 185 S HA -0.014 4.458 4.470 0.003 0.000 0.225 185 S C 0.595 175.141 174.600 -0.089 0.000 0.977 185 S CA 0.173 58.253 58.200 -0.200 0.000 0.926 185 S CB 0.138 63.183 63.200 -0.258 0.000 0.769 185 S HN 0.139 nan 8.310 nan 0.000 0.533 186 L N 1.879 123.055 121.223 -0.077 0.000 2.732 186 L HA 0.669 5.011 4.340 0.003 0.000 0.246 186 L C -0.246 176.578 176.870 -0.078 0.000 1.407 186 L CA -0.124 54.694 54.840 -0.037 0.000 0.861 186 L CB 0.247 42.309 42.059 0.006 0.000 1.161 186 L HN 0.215 nan 8.230 nan 0.000 0.510 187 A N -0.044 122.708 122.820 -0.113 0.000 2.606 187 A HA 0.950 5.272 4.320 0.003 0.000 0.293 187 A C -0.548 176.942 177.584 -0.157 0.000 1.082 187 A CA 0.049 51.989 52.037 -0.162 0.000 0.685 187 A CB 1.885 20.712 19.000 -0.287 0.000 1.284 187 A HN 0.305 nan 8.150 nan 0.000 0.408 188 S N -0.171 115.413 115.700 -0.193 0.000 2.705 188 S HA 0.780 5.252 4.470 0.003 0.000 0.280 188 S C -1.084 173.344 174.600 -0.286 0.000 1.174 188 S CA -0.483 57.593 58.200 -0.208 0.000 0.823 188 S CB 1.514 64.591 63.200 -0.206 0.000 1.162 188 S HN 1.687 nan 8.310 nan 0.000 0.487 189 Q N -0.384 119.193 119.800 -0.373 0.000 2.387 189 Q HA 0.727 5.069 4.340 0.003 0.000 0.273 189 Q C -0.401 175.360 176.000 -0.397 0.000 1.089 189 Q CA -0.650 54.897 55.803 -0.427 0.000 0.824 189 Q CB 1.685 29.982 28.738 -0.735 0.000 1.367 189 Q HN 0.745 nan 8.270 nan 0.000 0.443 190 E N 1.105 121.129 120.200 -0.293 0.000 2.414 190 E HA 0.186 4.538 4.350 0.003 0.000 0.208 190 E C 0.783 177.379 176.600 -0.005 0.000 0.820 190 E CA 0.488 56.762 56.400 -0.211 0.000 1.143 190 E CB 0.769 30.341 29.700 -0.213 0.000 1.150 190 E HN 0.863 nan 8.360 nan 0.000 0.540 191 G N 0.294 109.077 108.800 -0.029 0.000 3.159 191 G HA2 0.047 4.008 3.960 0.003 0.000 0.232 191 G HA3 0.047 4.008 3.960 0.003 0.000 0.232 191 G C 1.118 176.047 174.900 0.049 0.000 1.116 191 G CA -0.075 45.046 45.100 0.034 0.000 0.767 191 G HN -0.038 nan 8.290 nan 0.000 0.547 192 L N 0.003 121.224 121.223 -0.004 0.000 2.202 192 L HA 0.328 4.670 4.340 0.003 0.000 0.205 192 L C 0.705 177.670 176.870 0.158 0.000 1.083 192 L CA 0.722 55.632 54.840 0.117 0.000 0.790 192 L CB -0.242 41.843 42.059 0.044 0.000 0.942 192 L HN 0.263 nan 8.230 nan 0.000 0.452 193 N N -1.483 117.257 118.700 0.067 0.000 2.653 193 N HA 0.047 4.789 4.740 0.003 0.000 0.261 193 N C 0.774 176.343 175.510 0.097 0.000 1.216 193 N CA 0.319 53.455 53.050 0.143 0.000 0.784 193 N CB 0.818 39.468 38.487 0.270 0.000 1.327 193 N HN -0.027 nan 8.380 nan 0.000 0.539 194 S N 1.032 116.796 115.700 0.107 0.000 2.447 194 S HA -0.116 4.356 4.470 0.003 0.000 0.233 194 S C 1.917 176.592 174.600 0.125 0.000 1.006 194 S CA 0.743 59.021 58.200 0.131 0.000 0.957 194 S CB -0.026 63.234 63.200 0.099 0.000 0.773 194 S HN 0.566 nan 8.310 nan 0.000 0.507 195 A N 2.125 125.008 122.820 0.105 0.000 2.067 195 A HA 0.212 4.533 4.320 0.003 0.000 0.219 195 A C 1.566 179.216 177.584 0.111 0.000 1.158 195 A CA 0.997 53.090 52.037 0.092 0.000 0.661 195 A CB -0.729 18.321 19.000 0.083 0.000 0.801 195 A HN 0.871 nan 8.150 nan 0.000 0.452 196 I N -4.619 116.031 120.570 0.133 0.000 2.976 196 I HA 0.445 4.617 4.170 0.003 0.000 0.328 196 I C -0.192 176.005 176.117 0.134 0.000 1.396 196 I CA -1.004 60.376 61.300 0.134 0.000 0.869 196 I CB -0.014 38.071 38.000 0.141 0.000 2.156 196 I HN 0.044 nan 8.210 nan 0.000 0.595 197 F N 4.050 123.997 119.950 -0.005 0.000 2.623 197 F HA 0.167 4.696 4.527 0.002 0.000 0.383 197 F C 1.475 177.257 175.800 -0.030 0.000 1.077 197 F CA 0.576 58.559 58.000 -0.029 0.000 1.268 197 F CB 0.229 39.218 39.000 -0.018 0.000 1.053 197 F HN 0.500 nan 8.300 nan 0.000 0.571 198 R N 1.893 122.105 120.500 -0.480 0.000 3.651 198 R HA -0.184 4.158 4.340 0.003 0.000 0.292 198 R C -0.236 175.963 176.300 -0.169 0.000 1.161 198 R CA 0.638 56.487 56.100 -0.419 0.000 0.787 198 R CB -2.287 27.757 30.300 -0.427 0.000 1.249 198 R HN 0.731 nan 8.270 nan 0.000 0.476 199 S N 0.496 116.130 115.700 -0.109 0.000 2.498 199 S HA 0.318 4.790 4.470 0.003 0.000 0.281 199 S C -1.928 172.664 174.600 -0.014 0.000 1.265 199 S CA -1.215 56.984 58.200 -0.001 0.000 1.071 199 S CB 0.993 64.247 63.200 0.091 0.000 0.894 199 S HN -0.037 nan 8.310 nan 0.000 0.491 200 P HA 0.168 nan 4.420 nan 0.000 0.272 200 P C 0.332 177.680 177.300 0.080 0.000 1.223 200 P CA -0.576 62.537 63.100 0.022 0.000 0.784 200 P CB 0.412 32.138 31.700 0.044 0.000 0.923 201 L N 0.586 121.841 121.223 0.054 0.000 2.477 201 L HA 0.173 4.515 4.340 0.003 0.000 0.220 201 L C 0.792 177.785 176.870 0.206 0.000 1.106 201 L CA 1.500 56.419 54.840 0.133 0.000 0.851 201 L CB -0.873 41.193 42.059 0.012 0.000 0.994 201 L HN 0.486 nan 8.230 nan 0.000 0.462 202 D N -4.076 116.421 120.400 0.162 0.000 2.610 202 D HA 0.134 4.775 4.640 0.003 0.000 0.271 202 D C 0.627 177.029 176.300 0.170 0.000 1.174 202 D CA 0.125 54.242 54.000 0.195 0.000 0.949 202 D CB 0.531 41.453 40.800 0.204 0.000 1.430 202 D HN -0.150 nan 8.370 nan 0.000 0.467 203 S N -1.663 114.154 115.700 0.195 0.000 2.607 203 S HA 0.080 4.552 4.470 0.003 0.000 0.224 203 S C 0.675 175.316 174.600 0.068 0.000 0.969 203 S CA 0.574 58.860 58.200 0.142 0.000 0.927 203 S CB -0.997 62.275 63.200 0.121 0.000 0.772 203 S HN 0.720 nan 8.310 nan 0.000 0.533 204 T N -0.730 113.858 114.554 0.058 0.000 3.410 204 T HA 0.421 4.772 4.350 0.003 0.000 0.328 204 T C -2.100 172.612 174.700 0.019 0.000 1.567 204 T CA -1.477 60.641 62.100 0.029 0.000 1.626 204 T CB 1.362 70.243 68.868 0.022 0.000 0.939 204 T HN 0.027 nan 8.240 nan 0.000 0.656 205 P HA -0.059 nan 4.420 nan 0.000 0.231 205 P C 0.721 178.014 177.300 -0.012 0.000 1.158 205 P CA 0.770 63.865 63.100 -0.007 0.000 0.763 205 P CB 0.280 31.970 31.700 -0.017 0.000 0.805 206 Q N -0.679 119.118 119.800 -0.004 0.000 2.219 206 Q HA 0.211 4.553 4.340 0.003 0.000 0.209 206 Q C -0.225 175.778 176.000 0.005 0.000 0.854 206 Q CA -0.029 55.770 55.803 -0.008 0.000 0.960 206 Q CB 1.159 29.890 28.738 -0.012 0.000 1.116 206 Q HN 0.083 nan 8.270 nan 0.000 0.500 207 V N 1.028 120.954 119.914 0.019 0.000 2.588 207 V HA 0.272 4.394 4.120 0.003 0.000 0.304 207 V C -0.946 175.191 176.094 0.072 0.000 1.042 207 V CA -0.865 61.457 62.300 0.037 0.000 0.877 207 V CB 1.583 33.418 31.823 0.019 0.000 0.996 207 V HN 0.129 nan 8.190 nan 0.000 0.425 208 F N 6.633 126.541 119.950 -0.070 0.000 2.405 208 F HA 0.576 5.104 4.527 0.003 0.000 0.358 208 F C 0.044 175.806 175.800 -0.062 0.000 1.151 208 F CA -0.422 57.518 58.000 -0.099 0.000 1.161 208 F CB -0.025 38.897 39.000 -0.130 0.000 1.245 208 F HN 0.760 nan 8.300 nan 0.000 0.545 209 D N 1.644 121.846 120.400 -0.329 0.000 2.752 209 D HA 0.173 4.815 4.640 0.003 0.000 0.313 209 D C 0.146 176.307 176.300 -0.230 0.000 1.225 209 D CA -0.681 53.173 54.000 -0.242 0.000 0.976 209 D CB 1.016 41.767 40.800 -0.081 0.000 1.443 209 D HN 0.100 nan 8.370 nan 0.000 0.515 210 T N -0.359 114.134 114.554 -0.101 0.000 3.118 210 T HA -0.055 4.297 4.350 0.003 0.000 0.260 210 T C 1.283 176.031 174.700 0.080 0.000 1.139 210 T CA 0.697 62.809 62.100 0.019 0.000 1.085 210 T CB -0.126 68.725 68.868 -0.028 0.000 0.934 210 T HN 0.232 nan 8.240 nan 0.000 0.518 211 Q N 0.314 120.143 119.800 0.048 0.000 2.135 211 Q HA -0.097 4.244 4.340 0.003 0.000 0.204 211 Q C 1.861 177.924 176.000 0.105 0.000 0.981 211 Q CA 1.164 57.018 55.803 0.086 0.000 0.856 211 Q CB -0.636 28.153 28.738 0.085 0.000 0.902 211 Q HN 0.638 nan 8.270 nan 0.000 0.425 212 F N 0.411 120.309 119.950 -0.087 0.000 2.126 212 F HA -0.266 4.262 4.527 0.002 0.000 0.299 212 F C 1.712 177.441 175.800 -0.119 0.000 1.096 212 F CA 1.287 59.195 58.000 -0.154 0.000 1.255 212 F CB -0.448 38.343 39.000 -0.348 0.000 0.997 212 F HN 0.003 nan 8.300 nan 0.000 0.479 213 Y N 0.185 120.328 120.300 -0.262 0.000 2.200 213 Y HA -0.131 4.421 4.550 0.003 0.000 0.290 213 Y C 2.459 178.369 175.900 0.016 0.000 1.137 213 Y CA 1.662 59.576 58.100 -0.310 0.000 1.163 213 Y CB -0.734 37.491 38.460 -0.392 0.000 0.988 213 Y HN 0.065 nan 8.280 nan 0.000 0.518 214 I N -0.036 120.642 120.570 0.180 0.000 2.163 214 I HA -0.271 3.900 4.170 0.003 0.000 0.240 214 I C 1.987 178.181 176.117 0.128 0.000 1.081 214 I CA 1.660 63.086 61.300 0.209 0.000 1.353 214 I CB -0.368 37.742 38.000 0.184 0.000 1.054 214 I HN 0.236 nan 8.210 nan 0.000 0.407 215 E N 0.224 120.465 120.200 0.069 0.000 2.208 215 E HA -0.152 4.200 4.350 0.003 0.000 0.193 215 E C 2.021 178.571 176.600 -0.082 0.000 0.988 215 E CA 1.664 58.070 56.400 0.010 0.000 0.828 215 E CB -0.105 29.632 29.700 0.061 0.000 0.763 215 E HN 0.596 nan 8.360 nan 0.000 0.478 216 T N -0.325 114.165 114.554 -0.106 0.000 2.995 216 T HA -0.059 4.292 4.350 0.003 0.000 0.269 216 T C 1.656 176.287 174.700 -0.116 0.000 1.091 216 T CA 0.344 62.364 62.100 -0.133 0.000 1.128 216 T CB 0.036 68.792 68.868 -0.186 0.000 0.891 216 T HN -0.022 nan 8.240 nan 0.000 0.492 217 L N -0.103 121.099 121.223 -0.037 0.000 2.418 217 L HA 0.398 4.740 4.340 0.003 0.000 0.218 217 L C 0.612 177.423 176.870 -0.100 0.000 1.125 217 L CA 0.191 54.999 54.840 -0.053 0.000 0.835 217 L CB -0.972 41.135 42.059 0.081 0.000 0.953 217 L HN 0.263 nan 8.230 nan 0.000 0.454 218 L N 0.212 121.376 121.223 -0.098 0.000 2.467 218 L HA 0.042 4.383 4.340 0.003 0.000 0.270 218 L C 0.822 177.614 176.870 -0.130 0.000 1.205 218 L CA 0.315 55.087 54.840 -0.112 0.000 0.828 218 L CB -0.097 41.900 42.059 -0.105 0.000 1.101 218 L HN 0.110 nan 8.230 nan 0.000 0.479 219 K N 1.188 121.519 120.400 -0.115 0.000 2.447 219 K HA 0.155 4.477 4.320 0.003 0.000 0.281 219 K C 0.241 176.769 176.600 -0.119 0.000 1.031 219 K CA 0.019 56.241 56.287 -0.108 0.000 1.019 219 K CB 0.286 32.734 32.500 -0.086 0.000 0.918 219 K HN 0.834 nan 8.250 nan 0.000 0.476 220 G N 2.880 111.605 108.800 -0.125 0.000 2.367 220 G HA2 0.044 4.006 3.960 0.003 0.000 0.280 220 G HA3 0.044 4.006 3.960 0.003 0.000 0.280 220 G C 0.373 175.211 174.900 -0.104 0.000 1.175 220 G CA -0.339 44.680 45.100 -0.134 0.000 1.001 220 G HN 0.751 nan 8.290 nan 0.000 0.437 221 T N 1.302 115.796 114.554 -0.099 0.000 3.026 221 T HA 0.154 4.505 4.350 0.003 0.000 0.245 221 T C 1.106 175.776 174.700 -0.050 0.000 1.004 221 T CA 0.734 62.796 62.100 -0.064 0.000 1.069 221 T CB 0.303 69.143 68.868 -0.048 0.000 1.005 221 T HN 0.452 nan 8.240 nan 0.000 0.472 222 T N 2.297 116.815 114.554 -0.061 0.000 2.823 222 T HA 0.453 4.805 4.350 0.003 0.000 0.279 222 T C -0.744 173.925 174.700 -0.052 0.000 0.998 222 T CA -0.531 61.546 62.100 -0.038 0.000 0.994 222 T CB 2.247 71.108 68.868 -0.012 0.000 0.960 222 T HN 0.094 nan 8.240 nan 0.000 0.448 223 Q N 3.995 123.776 119.800 -0.031 0.000 2.360 223 Q HA 0.247 4.589 4.340 0.003 0.000 0.254 223 Q C -1.513 174.484 176.000 -0.004 0.000 0.975 223 Q CA -2.152 53.631 55.803 -0.033 0.000 0.912 223 Q CB 1.067 29.793 28.738 -0.020 0.000 1.212 223 Q HN 0.339 nan 8.270 nan 0.000 0.452 224 P HA 0.057 nan 4.420 nan 0.000 0.227 224 P C 0.218 177.558 177.300 0.066 0.000 1.161 224 P CA 0.463 63.591 63.100 0.047 0.000 0.788 224 P CB 0.503 32.244 31.700 0.069 0.000 0.822 225 G N 0.498 109.339 108.800 0.068 0.000 3.013 225 G HA2 0.427 4.389 3.960 0.003 0.000 0.278 225 G HA3 0.427 4.389 3.960 0.003 0.000 0.278 225 G C -1.930 173.003 174.900 0.055 0.000 1.353 225 G CA -1.159 43.987 45.100 0.076 0.000 1.043 225 G HN -0.202 nan 8.290 nan 0.000 0.523 226 P HA -0.015 nan 4.420 nan 0.000 0.218 226 P C 0.665 177.989 177.300 0.039 0.000 1.149 226 P CA 1.226 64.351 63.100 0.042 0.000 0.817 226 P CB 0.193 31.918 31.700 0.042 0.000 0.785 227 S N -1.527 114.202 115.700 0.049 0.000 2.720 227 S HA 0.547 5.019 4.470 0.003 0.000 0.287 227 S C -0.782 173.851 174.600 0.055 0.000 1.168 227 S CA -1.025 57.202 58.200 0.046 0.000 0.832 227 S CB 0.989 64.219 63.200 0.050 0.000 1.166 227 S HN -0.217 nan 8.310 nan 0.000 0.493 228 L N 1.668 122.918 121.223 0.045 0.000 2.307 228 L HA 0.657 4.999 4.340 0.003 0.000 0.282 228 L C 1.038 177.961 176.870 0.089 0.000 1.051 228 L CA 0.220 55.085 54.840 0.041 0.000 0.804 228 L CB 0.784 42.842 42.059 -0.002 0.000 1.197 228 L HN 1.122 nan 8.230 nan 0.000 0.431 229 G N 1.681 110.568 108.800 0.145 0.000 2.583 229 G HA2 0.275 4.237 3.960 0.003 0.000 0.280 229 G HA3 0.275 4.237 3.960 0.003 0.000 0.280 229 G C -0.795 174.237 174.900 0.220 0.000 1.376 229 G CA -0.496 44.731 45.100 0.212 0.000 1.043 229 G HN 0.351 nan 8.290 nan 0.000 0.538 230 F N 1.124 121.156 119.950 0.138 0.000 2.543 230 F HA 0.363 4.891 4.527 0.002 0.000 0.375 230 F C 1.153 177.048 175.800 0.157 0.000 1.075 230 F CA 0.208 58.278 58.000 0.118 0.000 1.225 230 F CB 0.434 39.493 39.000 0.099 0.000 1.099 230 F HN 1.094 nan 8.300 nan 0.000 0.561 231 A N 3.642 126.026 122.820 -0.727 0.000 2.799 231 A HA -0.305 4.017 4.320 0.003 0.000 0.287 231 A C 0.514 177.980 177.584 -0.197 0.000 1.484 231 A CA 1.201 52.916 52.037 -0.537 0.000 0.813 231 A CB -2.395 16.197 19.000 -0.680 0.000 1.009 231 A HN 0.859 nan 8.150 nan 0.000 0.545 232 E N 0.040 120.150 120.200 -0.151 0.000 2.231 232 E HA 0.490 4.842 4.350 0.003 0.000 0.277 232 E C -0.014 176.420 176.600 -0.276 0.000 0.999 232 E CA -0.646 55.581 56.400 -0.288 0.000 0.827 232 E CB 0.587 30.160 29.700 -0.212 0.000 1.101 232 E HN 0.429 nan 8.360 nan 0.000 0.393 233 E N 2.294 122.283 120.200 -0.351 0.000 2.339 233 E HA 0.275 4.627 4.350 0.003 0.000 0.262 233 E C -0.694 175.751 176.600 -0.258 0.000 0.934 233 E CA -1.005 55.246 56.400 -0.248 0.000 0.802 233 E CB 1.122 30.695 29.700 -0.212 0.000 1.275 233 E HN 0.392 nan 8.360 nan 0.000 0.427 234 L N 1.327 122.440 121.223 -0.185 0.000 2.456 234 L HA 0.081 4.423 4.340 0.003 0.000 0.272 234 L C 0.876 177.631 176.870 -0.191 0.000 1.189 234 L CA 0.555 55.297 54.840 -0.163 0.000 0.846 234 L CB 0.246 42.233 42.059 -0.120 0.000 1.111 234 L HN 0.574 nan 8.230 nan 0.000 0.475 235 S N 4.556 120.141 115.700 -0.192 0.000 2.767 235 S HA 0.651 5.123 4.470 0.003 0.000 0.300 235 S C -2.055 172.388 174.600 -0.261 0.000 1.123 235 S CA -0.988 57.071 58.200 -0.235 0.000 0.992 235 S CB 1.696 64.763 63.200 -0.222 0.000 1.138 235 S HN 0.555 nan 8.310 nan 0.000 0.550 236 P HA 0.261 nan 4.420 nan 0.000 0.245 236 P C -0.557 176.529 177.300 -0.355 0.000 1.203 236 P CA 0.343 63.175 63.100 -0.446 0.000 0.792 236 P CB -0.351 30.988 31.700 -0.602 0.000 0.997 237 F N -3.548 116.397 119.950 -0.008 0.000 2.719 237 F HA 0.583 5.112 4.527 0.002 0.000 0.309 237 F C -3.136 172.669 175.800 0.008 0.000 1.138 237 F CA -3.511 54.489 58.000 -0.000 0.000 0.943 237 F CB -0.573 38.430 39.000 0.004 0.000 1.304 237 F HN -0.440 nan 8.300 nan 0.000 0.445 238 P HA 0.232 nan 4.420 nan 0.000 0.263 238 P C 0.837 178.241 177.300 0.173 0.000 1.175 238 P CA 2.125 65.314 63.100 0.148 0.000 0.761 238 P CB 0.579 32.343 31.700 0.107 0.000 0.794 239 G N 1.444 110.324 108.800 0.133 0.000 2.284 239 G HA2 -0.286 3.676 3.960 0.003 0.000 0.247 239 G HA3 -0.286 3.676 3.960 0.003 0.000 0.247 239 G C 0.211 175.206 174.900 0.157 0.000 1.012 239 G CA 0.206 45.387 45.100 0.135 0.000 0.618 239 G HN 0.650 nan 8.290 nan 0.000 0.521 240 E N -0.121 120.180 120.200 0.170 0.000 2.249 240 E HA 0.609 4.961 4.350 0.003 0.000 0.280 240 E C -0.760 175.910 176.600 0.117 0.000 1.016 240 E CA -1.050 55.435 56.400 0.141 0.000 0.830 240 E CB 0.465 30.206 29.700 0.067 0.000 1.081 240 E HN 0.223 nan 8.360 nan 0.000 0.395 241 F N 3.823 123.771 119.950 -0.003 0.000 2.422 241 F HA 0.438 4.967 4.527 0.002 0.000 0.333 241 F C -0.458 175.333 175.800 -0.015 0.000 1.095 241 F CA -0.744 57.249 58.000 -0.012 0.000 1.038 241 F CB 1.108 40.101 39.000 -0.011 0.000 1.156 241 F HN 0.385 nan 8.300 nan 0.000 0.483 242 R N 7.629 127.822 120.500 -0.510 0.000 2.476 242 R HA 0.400 4.741 4.340 0.003 0.000 0.305 242 R C -1.247 174.796 176.300 -0.429 0.000 0.965 242 R CA -0.776 55.160 56.100 -0.273 0.000 0.867 242 R CB 1.450 31.607 30.300 -0.238 0.000 1.176 242 R HN 0.924 nan 8.270 nan 0.000 0.447 243 M N 4.307 123.894 119.600 -0.022 0.000 2.235 243 M HA 0.164 4.646 4.480 0.003 0.000 0.351 243 M C 1.305 177.608 176.300 0.006 0.000 1.178 243 M CA 0.101 55.465 55.300 0.105 0.000 1.143 243 M CB 1.151 33.933 32.600 0.302 0.000 1.530 243 M HN 0.761 nan 8.290 nan 0.000 0.461 244 R N 1.168 121.642 120.500 -0.043 0.000 2.073 244 R HA -0.147 4.195 4.340 0.003 0.000 0.234 244 R C 1.968 178.253 176.300 -0.026 0.000 1.134 244 R CA 2.489 58.547 56.100 -0.071 0.000 0.952 244 R CB -0.140 30.094 30.300 -0.110 0.000 0.850 244 R HN 0.943 nan 8.270 nan 0.000 0.433 245 S N 0.378 116.099 115.700 0.034 0.000 2.383 245 S HA -0.151 4.321 4.470 0.003 0.000 0.229 245 S C 1.414 176.055 174.600 0.069 0.000 1.030 245 S CA 1.468 59.706 58.200 0.062 0.000 1.002 245 S CB -0.311 62.963 63.200 0.124 0.000 0.829 245 S HN 0.325 nan 8.310 nan 0.000 0.467 246 D N 2.402 122.891 120.400 0.148 0.000 2.117 246 D HA 0.097 4.739 4.640 0.003 0.000 0.198 246 D C 2.347 178.573 176.300 -0.124 0.000 0.982 246 D CA 1.434 55.549 54.000 0.191 0.000 0.828 246 D CB -0.767 40.307 40.800 0.457 0.000 0.967 246 D HN 0.522 nan 8.370 nan 0.000 0.464 247 A N 0.606 123.357 122.820 -0.114 0.000 1.883 247 A HA -0.162 4.159 4.320 0.003 0.000 0.217 247 A C 2.131 179.561 177.584 -0.257 0.000 1.186 247 A CA 1.075 52.990 52.037 -0.203 0.000 0.624 247 A CB -0.657 18.252 19.000 -0.152 0.000 0.822 247 A HN 0.147 nan 8.150 nan 0.000 0.444 248 L N -0.573 120.538 121.223 -0.187 0.000 2.027 248 L HA -0.064 4.278 4.340 0.003 0.000 0.206 248 L C 2.478 179.212 176.870 -0.228 0.000 1.074 248 L CA 1.420 56.160 54.840 -0.167 0.000 0.745 248 L CB -0.844 41.158 42.059 -0.094 0.000 0.898 248 L HN 0.367 nan 8.230 nan 0.000 0.433 249 L N -1.208 119.855 121.223 -0.267 0.000 2.141 249 L HA -0.168 4.174 4.340 0.003 0.000 0.209 249 L C 2.537 179.002 176.870 -0.675 0.000 1.094 249 L CA 1.027 55.689 54.840 -0.296 0.000 0.763 249 L CB -0.673 41.327 42.059 -0.099 0.000 0.908 249 L HN 0.259 nan 8.230 nan 0.000 0.437 250 A N -0.036 122.058 122.820 -1.210 0.000 2.015 250 A HA -0.153 4.169 4.320 0.003 0.000 0.219 250 A C 2.322 179.549 177.584 -0.595 0.000 1.163 250 A CA 1.382 52.524 52.037 -1.492 0.000 0.646 250 A CB -0.288 17.866 19.000 -1.411 0.000 0.806 250 A HN 0.360 nan 8.150 nan 0.000 0.448 251 R N -0.764 119.502 120.500 -0.390 0.000 2.282 251 R HA 0.095 4.437 4.340 0.003 0.000 0.195 251 R C 0.103 176.322 176.300 -0.135 0.000 0.909 251 R CA 0.006 55.978 56.100 -0.213 0.000 1.039 251 R CB 0.234 30.424 30.300 -0.184 0.000 1.015 251 R HN 0.474 nan 8.270 nan 0.000 0.513 252 D N 0.587 120.910 120.400 -0.128 0.000 2.414 252 D HA -0.048 4.594 4.640 0.003 0.000 0.242 252 D C 0.868 177.148 176.300 -0.034 0.000 1.129 252 D CA 0.215 54.175 54.000 -0.067 0.000 0.885 252 D CB 1.315 42.082 40.800 -0.054 0.000 1.198 252 D HN 0.116 nan 8.370 nan 0.000 0.437 253 S N 3.890 119.580 115.700 -0.017 0.000 2.442 253 S HA -0.163 4.309 4.470 0.003 0.000 0.236 253 S C 1.588 176.197 174.600 0.016 0.000 1.007 253 S CA 0.650 58.850 58.200 -0.000 0.000 0.965 253 S CB -0.042 63.158 63.200 0.000 0.000 0.773 253 S HN 0.540 nan 8.310 nan 0.000 0.504 254 R N 0.957 121.469 120.500 0.020 0.000 2.236 254 R HA 0.060 4.401 4.340 0.003 0.000 0.208 254 R C 1.773 178.108 176.300 0.058 0.000 1.036 254 R CA 1.459 57.581 56.100 0.037 0.000 1.001 254 R CB -0.196 30.127 30.300 0.038 0.000 0.896 254 R HN 0.778 nan 8.270 nan 0.000 0.464 255 T N -4.747 109.846 114.554 0.064 0.000 2.986 255 T HA 0.314 4.665 4.350 0.003 0.000 0.264 255 T C 1.736 176.525 174.700 0.147 0.000 0.964 255 T CA 0.194 62.367 62.100 0.121 0.000 0.895 255 T CB 0.604 69.564 68.868 0.153 0.000 1.163 255 T HN 0.073 nan 8.240 nan 0.000 0.517 256 A N 1.026 123.891 122.820 0.074 0.000 1.940 256 A HA -0.033 4.289 4.320 0.003 0.000 0.219 256 A C 2.445 180.103 177.584 0.124 0.000 1.176 256 A CA 1.615 53.697 52.037 0.075 0.000 0.631 256 A CB -1.404 17.603 19.000 0.012 0.000 0.814 256 A HN 0.686 nan 8.150 nan 0.000 0.446 257 c N -1.629 117.025 118.600 0.090 0.000 2.457 257 c HA 0.049 4.620 4.570 0.003 0.000 0.278 257 c C 2.736 176.865 174.090 0.065 0.000 1.309 257 c CA 1.127 57.497 56.329 0.069 0.000 1.735 257 c CB -1.091 41.443 42.510 0.041 0.000 1.992 257 c HN 0.717 nan 8.230 nan 0.000 0.493 258 R N 0.352 120.901 120.500 0.082 0.000 2.092 258 R HA -0.101 4.241 4.340 0.003 0.000 0.231 258 R C 2.159 178.480 176.300 0.035 0.000 1.119 258 R CA 1.404 57.530 56.100 0.042 0.000 0.970 258 R CB -0.821 29.518 30.300 0.065 0.000 0.864 258 R HN 0.722 nan 8.270 nan 0.000 0.440 259 W N 1.345 122.617 121.300 -0.047 0.000 2.358 259 W HA -0.190 4.472 4.660 0.003 0.000 0.303 259 W C 1.712 178.172 176.519 -0.097 0.000 1.208 259 W CA 1.912 59.233 57.345 -0.039 0.000 1.274 259 W CB -0.326 29.177 29.460 0.072 0.000 1.138 259 W HN 0.363 nan 8.180 nan 0.000 0.515 260 Q N 0.321 120.249 119.800 0.214 0.000 2.119 260 Q HA -0.184 4.158 4.340 0.003 0.000 0.201 260 Q C 2.379 178.308 176.000 -0.119 0.000 0.972 260 Q CA 2.444 58.296 55.803 0.082 0.000 0.847 260 Q CB -0.263 28.532 28.738 0.095 0.000 0.903 260 Q HN 0.187 nan 8.270 nan 0.000 0.433 261 S N -0.581 115.043 115.700 -0.126 0.000 2.481 261 S HA -0.052 4.420 4.470 0.003 0.000 0.231 261 S C 1.702 176.151 174.600 -0.252 0.000 0.996 261 S CA 0.544 58.640 58.200 -0.172 0.000 0.942 261 S CB -0.022 63.105 63.200 -0.121 0.000 0.768 261 S HN 0.323 nan 8.310 nan 0.000 0.520 262 M N 2.656 122.020 119.600 -0.394 0.000 2.618 262 M HA 0.064 4.545 4.480 0.003 0.000 0.240 262 M C 2.051 178.081 176.300 -0.449 0.000 1.123 262 M CA 1.225 56.155 55.300 -0.616 0.000 1.060 262 M CB -1.352 30.383 32.600 -1.442 0.000 1.535 262 M HN 0.734 nan 8.290 nan 0.000 0.507 263 T N -2.639 111.749 114.554 -0.276 0.000 3.014 263 T HA 0.008 4.359 4.350 0.003 0.000 0.263 263 T C 1.649 176.272 174.700 -0.127 0.000 1.078 263 T CA 1.228 63.246 62.100 -0.136 0.000 1.135 263 T CB -0.225 68.576 68.868 -0.113 0.000 0.895 263 T HN 0.383 nan 8.240 nan 0.000 0.480 264 S N -0.101 115.500 115.700 -0.165 0.000 2.523 264 S HA 0.389 4.861 4.470 0.003 0.000 0.217 264 S C 0.658 175.204 174.600 -0.091 0.000 0.996 264 S CA -0.390 57.737 58.200 -0.121 0.000 0.921 264 S CB 0.228 63.340 63.200 -0.147 0.000 0.829 264 S HN 0.381 nan 8.310 nan 0.000 0.495 265 S N 1.131 116.770 115.700 -0.102 0.000 2.779 265 S HA 0.421 4.893 4.470 0.003 0.000 0.293 265 S C 0.197 174.748 174.600 -0.081 0.000 1.150 265 S CA -0.728 57.424 58.200 -0.079 0.000 1.057 265 S CB 0.675 63.831 63.200 -0.074 0.000 1.021 265 S HN 0.184 nan 8.310 nan 0.000 0.485 266 N N 3.303 121.966 118.700 -0.061 0.000 2.223 266 N HA -0.103 4.639 4.740 0.003 0.000 0.185 266 N C 1.495 176.990 175.510 -0.026 0.000 1.016 266 N CA 1.014 54.027 53.050 -0.062 0.000 0.863 266 N CB -0.031 38.432 38.487 -0.039 0.000 0.983 266 N HN 0.841 nan 8.380 nan 0.000 0.429 267 E N 0.590 120.781 120.200 -0.015 0.000 2.047 267 E HA -0.090 4.262 4.350 0.003 0.000 0.191 267 E C 1.802 178.405 176.600 0.005 0.000 0.987 267 E CA 0.742 57.145 56.400 0.006 0.000 0.799 267 E CB 0.233 29.932 29.700 -0.001 0.000 0.752 267 E HN -0.010 nan 8.360 nan 0.000 0.449 268 V N 1.447 121.347 119.914 -0.024 0.000 2.307 268 V HA -0.287 3.835 4.120 0.003 0.000 0.245 268 V C 2.481 178.559 176.094 -0.027 0.000 1.045 268 V CA 1.991 64.272 62.300 -0.032 0.000 1.024 268 V CB -0.474 31.310 31.823 -0.064 0.000 0.651 268 V HN 0.450 nan 8.190 nan 0.000 0.449 269 M N 0.479 120.042 119.600 -0.062 0.000 2.080 269 M HA -0.157 4.325 4.480 0.003 0.000 0.260 269 M C 2.068 178.421 176.300 0.089 0.000 1.068 269 M CA 2.538 57.800 55.300 -0.063 0.000 1.109 269 M CB -0.693 31.813 32.600 -0.158 0.000 1.342 269 M HN 0.398 nan 8.290 nan 0.000 0.405 270 G N -0.119 108.767 108.800 0.142 0.000 2.418 270 G HA2 -0.288 3.674 3.960 0.003 0.000 0.217 270 G HA3 -0.288 3.674 3.960 0.003 0.000 0.217 270 G C 1.373 176.414 174.900 0.234 0.000 1.158 270 G CA 0.889 46.174 45.100 0.310 0.000 0.771 270 G HN 0.541 nan 8.290 nan 0.000 0.545 271 Q N 0.813 120.689 119.800 0.127 0.000 2.050 271 Q HA -0.059 4.283 4.340 0.003 0.000 0.202 271 Q C 2.684 178.737 176.000 0.088 0.000 0.980 271 Q CA 1.151 57.005 55.803 0.086 0.000 0.840 271 Q CB -0.349 28.416 28.738 0.046 0.000 0.898 271 Q HN 0.484 nan 8.270 nan 0.000 0.424 272 R N -0.808 119.746 120.500 0.090 0.000 2.081 272 R HA -0.164 4.178 4.340 0.003 0.000 0.235 272 R C 2.333 178.708 176.300 0.125 0.000 1.131 272 R CA 1.459 57.606 56.100 0.078 0.000 0.960 272 R CB -0.657 29.669 30.300 0.042 0.000 0.856 272 R HN 0.322 nan 8.270 nan 0.000 0.436 273 Y N 1.960 122.302 120.300 0.071 0.000 2.145 273 Y HA -0.226 4.325 4.550 0.003 0.000 0.286 273 Y C 2.612 178.542 175.900 0.051 0.000 1.145 273 Y CA 1.632 59.788 58.100 0.093 0.000 1.148 273 Y CB -0.233 38.377 38.460 0.249 0.000 0.981 273 Y HN -0.117 nan 8.280 nan 0.000 0.507 274 R N 0.280 120.805 120.500 0.041 0.000 2.081 274 R HA -0.174 4.168 4.340 0.003 0.000 0.235 274 R C 2.284 178.528 176.300 -0.093 0.000 1.131 274 R CA 1.371 57.423 56.100 -0.079 0.000 0.960 274 R CB -0.563 29.748 30.300 0.019 0.000 0.856 274 R HN 0.450 nan 8.270 nan 0.000 0.436 275 A N 0.690 123.492 122.820 -0.031 0.000 1.898 275 A HA -0.064 4.258 4.320 0.003 0.000 0.216 275 A C 2.356 179.930 177.584 -0.016 0.000 1.181 275 A CA 1.589 53.617 52.037 -0.015 0.000 0.620 275 A CB -0.731 18.277 19.000 0.014 0.000 0.819 275 A HN 0.539 nan 8.150 nan 0.000 0.442 276 A N -1.034 121.769 122.820 -0.028 0.000 1.930 276 A HA -0.071 4.251 4.320 0.003 0.000 0.217 276 A C 2.153 179.710 177.584 -0.045 0.000 1.175 276 A CA 1.827 53.873 52.037 0.015 0.000 0.627 276 A CB -0.448 18.540 19.000 -0.019 0.000 0.815 276 A HN 0.415 nan 8.150 nan 0.000 0.443 277 M N -0.378 119.077 119.600 -0.242 0.000 2.175 277 M HA -0.078 4.404 4.480 0.003 0.000 0.264 277 M C 2.460 178.702 176.300 -0.096 0.000 1.063 277 M CA 1.450 56.602 55.300 -0.247 0.000 1.119 277 M CB -1.421 30.909 32.600 -0.450 0.000 1.377 277 M HN 0.493 nan 8.290 nan 0.000 0.415 278 A N 0.098 122.872 122.820 -0.076 0.000 1.930 278 A HA -0.195 4.126 4.320 0.003 0.000 0.217 278 A C 2.320 179.903 177.584 -0.001 0.000 1.175 278 A CA 1.903 53.917 52.037 -0.039 0.000 0.627 278 A CB -0.586 18.390 19.000 -0.039 0.000 0.815 278 A HN 0.501 nan 8.150 nan 0.000 0.443 279 K N -0.919 119.504 120.400 0.039 0.000 2.057 279 K HA -0.055 4.267 4.320 0.003 0.000 0.206 279 K C 2.078 178.751 176.600 0.121 0.000 1.050 279 K CA 1.565 57.888 56.287 0.061 0.000 0.935 279 K CB -0.232 32.330 32.500 0.103 0.000 0.715 279 K HN 0.473 nan 8.250 nan 0.000 0.439 280 M N 0.944 120.687 119.600 0.239 0.000 2.296 280 M HA -0.125 4.357 4.480 0.003 0.000 0.265 280 M C 1.736 178.121 176.300 0.142 0.000 1.064 280 M CA 1.729 57.210 55.300 0.301 0.000 1.109 280 M CB 0.015 32.759 32.600 0.239 0.000 1.396 280 M HN 0.243 nan 8.290 nan 0.000 0.430 281 S N -0.505 115.235 115.700 0.067 0.000 2.481 281 S HA -0.037 4.434 4.470 0.003 0.000 0.231 281 S C 1.179 175.796 174.600 0.028 0.000 0.996 281 S CA 0.751 58.973 58.200 0.036 0.000 0.942 281 S CB -0.768 62.430 63.200 -0.004 0.000 0.768 281 S HN 0.525 nan 8.310 nan 0.000 0.520 282 V N -1.768 118.165 119.914 0.032 0.000 3.319 282 V HA 0.506 4.628 4.120 0.003 0.000 0.317 282 V C 0.126 176.250 176.094 0.049 0.000 1.411 282 V CA -0.823 61.517 62.300 0.068 0.000 1.112 282 V CB -0.745 31.092 31.823 0.024 0.000 1.031 282 V HN 0.220 nan 8.190 nan 0.000 0.448 283 L N 3.327 124.510 121.223 -0.068 0.000 2.559 283 L HA 0.572 4.914 4.340 0.003 0.000 0.274 283 L C 1.491 178.060 176.870 -0.502 0.000 1.205 283 L CA 1.938 56.516 54.840 -0.437 0.000 0.907 283 L CB 0.047 41.878 42.059 -0.380 0.000 1.153 283 L HN 0.661 nan 8.230 nan 0.000 0.490 284 G N 2.280 110.567 108.800 -0.854 0.000 2.175 284 G HA2 -0.268 3.694 3.960 0.003 0.000 0.244 284 G HA3 -0.268 3.694 3.960 0.003 0.000 0.244 284 G C 0.046 174.434 174.900 -0.853 0.000 0.982 284 G CA -0.005 44.709 45.100 -0.644 0.000 0.641 284 G HN 0.410 nan 8.290 nan 0.000 0.527 285 F N -0.139 119.735 119.950 -0.127 0.000 2.629 285 F HA 0.640 5.169 4.527 0.003 0.000 0.316 285 F C -0.376 175.386 175.800 -0.063 0.000 1.081 285 F CA -1.077 56.885 58.000 -0.063 0.000 0.954 285 F CB 1.722 40.687 39.000 -0.058 0.000 1.337 285 F HN -0.055 nan 8.300 nan 0.000 0.474 286 D N 0.655 121.151 120.400 0.160 0.000 2.329 286 D HA 0.239 4.880 4.640 0.003 0.000 0.232 286 D C 0.895 177.236 176.300 0.069 0.000 1.088 286 D CA -0.614 53.430 54.000 0.073 0.000 0.835 286 D CB 1.039 41.869 40.800 0.050 0.000 1.078 286 D HN 0.627 nan 8.370 nan 0.000 0.495 287 R N 3.138 123.655 120.500 0.029 0.000 2.189 287 R HA -0.055 4.287 4.340 0.003 0.000 0.223 287 R C 0.489 176.778 176.300 -0.019 0.000 1.092 287 R CA 0.662 56.758 56.100 -0.007 0.000 0.989 287 R CB -0.225 30.059 30.300 -0.026 0.000 0.876 287 R HN 0.211 nan 8.270 nan 0.000 0.457 288 N N 1.245 119.941 118.700 -0.006 0.000 2.512 288 N HA -0.038 4.704 4.740 0.003 0.000 0.183 288 N C 1.120 176.626 175.510 -0.007 0.000 1.073 288 N CA 1.227 54.271 53.050 -0.010 0.000 0.911 288 N CB 0.274 38.758 38.487 -0.004 0.000 0.964 288 N HN 0.445 nan 8.380 nan 0.000 0.447 289 A N 0.076 122.899 122.820 0.005 0.000 2.275 289 A HA 0.253 4.574 4.320 0.003 0.000 0.212 289 A C 0.814 178.390 177.584 -0.014 0.000 1.201 289 A CA -0.072 51.971 52.037 0.010 0.000 0.843 289 A CB 0.099 19.125 19.000 0.042 0.000 0.873 289 A HN 0.080 nan 8.150 nan 0.000 0.492 290 L N -0.686 120.509 121.223 -0.047 0.000 2.358 290 L HA 0.444 4.786 4.340 0.003 0.000 0.268 290 L C -0.121 176.681 176.870 -0.113 0.000 1.032 290 L CA -0.642 54.136 54.840 -0.103 0.000 0.805 290 L CB 1.794 43.758 42.059 -0.158 0.000 1.253 290 L HN -0.056 nan 8.230 nan 0.000 0.452 291 T N -0.352 114.113 114.554 -0.148 0.000 2.794 291 T HA 0.170 4.521 4.350 0.003 0.000 0.280 291 T C -0.694 173.879 174.700 -0.211 0.000 0.987 291 T CA -0.429 61.591 62.100 -0.133 0.000 0.993 291 T CB 1.358 70.174 68.868 -0.087 0.000 0.939 291 T HN 0.399 nan 8.240 nan 0.000 0.449 292 D N 1.415 121.720 120.400 -0.158 0.000 2.317 292 D HA 0.182 4.824 4.640 0.003 0.000 0.252 292 D C -0.324 175.891 176.300 -0.143 0.000 1.174 292 D CA -0.607 53.288 54.000 -0.176 0.000 0.866 292 D CB 0.473 41.211 40.800 -0.103 0.000 1.127 292 D HN 0.494 nan 8.370 nan 0.000 0.467 293 c N 3.239 121.717 118.600 -0.203 0.000 2.660 293 c HA 0.199 4.770 4.570 0.003 0.000 0.265 293 c C 1.867 176.004 174.090 0.078 0.000 1.573 293 c CA -0.420 55.876 56.329 -0.056 0.000 1.751 293 c CB -1.112 41.351 42.510 -0.079 0.000 3.033 293 c HN 0.597 nan 8.230 nan 0.000 0.511 294 S N 1.871 117.593 115.700 0.037 0.000 2.423 294 S HA -0.153 4.319 4.470 0.003 0.000 0.231 294 S C 1.627 176.276 174.600 0.082 0.000 1.014 294 S CA 1.806 60.055 58.200 0.081 0.000 0.965 294 S CB -0.216 63.003 63.200 0.030 0.000 0.785 294 S HN 0.912 nan 8.310 nan 0.000 0.495 295 D N 1.214 121.661 120.400 0.080 0.000 2.378 295 D HA -0.048 4.594 4.640 0.003 0.000 0.222 295 D C 1.317 177.700 176.300 0.139 0.000 0.980 295 D CA 0.288 54.349 54.000 0.102 0.000 0.907 295 D CB -0.445 40.423 40.800 0.112 0.000 0.899 295 D HN 0.281 nan 8.370 nan 0.000 0.527 296 V N 0.401 120.373 119.914 0.097 0.000 2.871 296 V HA -0.026 4.096 4.120 0.003 0.000 0.256 296 V C 1.064 177.208 176.094 0.083 0.000 1.082 296 V CA 0.351 62.667 62.300 0.028 0.000 1.105 296 V CB -0.388 31.338 31.823 -0.161 0.000 0.713 296 V HN 0.233 nan 8.190 nan 0.000 0.473 297 I N 3.476 124.073 120.570 0.044 0.000 2.452 297 I HA 0.231 4.403 4.170 0.003 0.000 0.287 297 I C -1.818 174.294 176.117 -0.008 0.000 1.079 297 I CA -2.601 58.674 61.300 -0.042 0.000 1.387 297 I CB 0.369 38.324 38.000 -0.075 0.000 1.404 297 I HN 0.168 nan 8.210 nan 0.000 0.522 298 P HA 0.196 nan 4.420 nan 0.000 0.276 298 P C -0.482 176.802 177.300 -0.027 0.000 1.252 298 P CA -0.451 62.648 63.100 -0.001 0.000 0.802 298 P CB 0.797 32.500 31.700 0.004 0.000 1.035 299 S N 0.025 115.718 115.700 -0.012 0.000 2.576 299 S HA 0.444 4.915 4.470 0.003 0.000 0.276 299 S C 0.531 175.113 174.600 -0.031 0.000 1.339 299 S CA -0.473 57.716 58.200 -0.018 0.000 1.039 299 S CB 0.429 63.627 63.200 -0.004 0.000 0.902 299 S HN 0.682 nan 8.310 nan 0.000 0.516 300 A N 2.068 124.865 122.820 -0.039 0.000 2.287 300 A HA 0.571 4.892 4.320 0.003 0.000 0.273 300 A C 0.266 177.837 177.584 -0.022 0.000 1.091 300 A CA -0.622 51.389 52.037 -0.044 0.000 0.817 300 A CB 0.340 19.308 19.000 -0.053 0.000 1.069 300 A HN 0.747 nan 8.150 nan 0.000 0.492 301 V N 1.548 121.450 119.914 -0.020 0.000 2.715 301 V HA 0.308 4.430 4.120 0.003 0.000 0.299 301 V C 0.701 176.795 176.094 0.000 0.000 1.054 301 V CA -0.066 62.229 62.300 -0.009 0.000 1.077 301 V CB 0.973 32.790 31.823 -0.010 0.000 0.972 301 V HN 0.932 nan 8.190 nan 0.000 0.484 302 S N 4.673 120.376 115.700 0.005 0.000 2.572 302 S HA 0.147 4.619 4.470 0.003 0.000 0.279 302 S C 0.036 174.644 174.600 0.013 0.000 1.341 302 S CA -0.125 58.082 58.200 0.012 0.000 1.043 302 S CB 0.323 63.530 63.200 0.011 0.000 0.887 302 S HN 0.946 nan 8.310 nan 0.000 0.516 303 N N 1.170 119.882 118.700 0.020 0.000 2.426 303 N HA 0.203 4.945 4.740 0.003 0.000 0.257 303 N C -0.222 175.295 175.510 0.010 0.000 1.002 303 N CA -0.338 52.722 53.050 0.017 0.000 0.942 303 N CB 0.169 38.670 38.487 0.024 0.000 1.112 303 N HN 0.542 nan 8.380 nan 0.000 0.499 304 N N 1.541 120.245 118.700 0.006 0.000 2.280 304 N HA 0.169 4.911 4.740 0.003 0.000 0.192 304 N C -0.277 175.234 175.510 0.002 0.000 1.109 304 N CA -0.329 52.723 53.050 0.004 0.000 0.855 304 N CB 0.530 39.019 38.487 0.003 0.000 0.974 304 N HN 0.538 nan 8.380 nan 0.000 0.482 305 A N 0.857 123.678 122.820 0.002 0.000 2.354 305 A HA 0.690 5.012 4.320 0.003 0.000 0.269 305 A C 0.225 177.808 177.584 -0.001 0.000 1.109 305 A CA -0.509 51.528 52.037 0.000 0.000 0.800 305 A CB 0.422 19.422 19.000 0.001 0.000 1.045 305 A HN 0.212 nan 8.150 nan 0.000 0.489 306 A N 2.999 125.819 122.820 -0.000 0.000 2.293 306 A HA 0.688 5.010 4.320 0.003 0.000 0.302 306 A C -2.359 175.227 177.584 0.003 0.000 1.119 306 A CA -1.565 50.471 52.037 -0.001 0.000 0.823 306 A CB -0.429 18.571 19.000 0.000 0.000 1.097 306 A HN 0.660 nan 8.150 nan 0.000 0.491 307 P HA 0.284 nan 4.420 nan 0.000 0.265 307 P C -0.634 176.684 177.300 0.030 0.000 1.187 307 P CA 0.233 63.342 63.100 0.015 0.000 0.766 307 P CB 0.485 32.187 31.700 0.004 0.000 0.820 308 V N 0.291 120.232 119.914 0.046 0.000 3.147 308 V HA 0.534 4.655 4.120 0.003 0.000 0.306 308 V C -0.618 175.523 176.094 0.078 0.000 1.209 308 V CA -1.034 61.297 62.300 0.052 0.000 1.023 308 V CB 2.136 33.977 31.823 0.030 0.000 1.059 308 V HN 0.257 nan 8.190 nan 0.000 0.435 309 I N 4.385 125.004 120.570 0.081 0.000 2.304 309 I HA 0.426 4.598 4.170 0.003 0.000 0.291 309 I C -2.105 174.054 176.117 0.069 0.000 1.018 309 I CA -1.765 59.594 61.300 0.098 0.000 1.260 309 I CB 2.051 40.104 38.000 0.088 0.000 1.390 309 I HN 0.556 nan 8.210 nan 0.000 0.475 310 P HA 0.103 nan 4.420 nan 0.000 0.274 310 P C 0.511 177.789 177.300 -0.036 0.000 1.237 310 P CA 0.064 63.152 63.100 -0.019 0.000 0.793 310 P CB 0.829 32.459 31.700 -0.116 0.000 0.977 311 G N 0.478 109.219 108.800 -0.098 0.000 2.356 311 G HA2 -0.106 3.855 3.960 0.003 0.000 0.296 311 G HA3 -0.106 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 0.860 45.907 45.100 -0.089 0.000 0.961 311 G HN 1.058 nan 8.290 nan 0.000 0.510 312 G N -2.011 106.784 108.800 -0.009 0.000 2.225 312 G HA2 -0.247 3.715 3.960 0.003 0.000 0.254 312 G HA3 -0.247 3.715 3.960 0.003 0.000 0.254 312 G C 0.622 175.531 174.900 0.015 0.000 0.988 312 G CA 0.512 45.614 45.100 0.002 0.000 0.625 312 G HN 1.288 nan 8.290 nan 0.000 0.527 313 L N 1.439 122.681 121.223 0.032 0.000 2.464 313 L HA 0.578 4.920 4.340 0.003 0.000 0.264 313 L C 1.408 178.290 176.870 0.021 0.000 1.199 313 L CA 0.496 55.357 54.840 0.035 0.000 0.818 313 L CB 0.882 42.984 42.059 0.072 0.000 1.102 313 L HN 0.502 nan 8.230 nan 0.000 0.473 314 T N -2.476 112.079 114.554 0.002 0.000 2.724 314 T HA 0.311 4.663 4.350 0.003 0.000 0.274 314 T C 0.868 175.543 174.700 -0.040 0.000 0.984 314 T CA -0.758 61.339 62.100 -0.005 0.000 1.024 314 T CB 1.098 69.962 68.868 -0.006 0.000 1.320 314 T HN 0.130 nan 8.240 nan 0.000 0.555 315 V N 1.472 121.359 119.914 -0.046 0.000 2.594 315 V HA -0.097 4.025 4.120 0.003 0.000 0.253 315 V C 2.099 178.104 176.094 -0.149 0.000 1.069 315 V CA 1.926 64.152 62.300 -0.124 0.000 1.082 315 V CB -0.896 30.898 31.823 -0.047 0.000 0.680 315 V HN 0.807 nan 8.190 nan 0.000 0.469 316 D N 0.138 120.487 120.400 -0.084 0.000 2.310 316 D HA -0.130 4.512 4.640 0.003 0.000 0.212 316 D C 1.460 177.706 176.300 -0.091 0.000 0.965 316 D CA 1.016 54.969 54.000 -0.078 0.000 0.879 316 D CB -0.141 40.631 40.800 -0.047 0.000 0.921 316 D HN 0.505 nan 8.370 nan 0.000 0.510 317 D N 0.532 120.876 120.400 -0.095 0.000 2.339 317 D HA 0.013 4.654 4.640 0.003 0.000 0.217 317 D C 1.088 177.308 176.300 -0.133 0.000 1.050 317 D CA -0.042 53.904 54.000 -0.089 0.000 0.856 317 D CB 1.071 41.841 40.800 -0.051 0.000 0.922 317 D HN 0.287 nan 8.370 nan 0.000 0.518 318 I N -0.261 120.180 120.570 -0.215 0.000 2.437 318 I HA 0.261 4.433 4.170 0.003 0.000 0.298 318 I C -0.324 175.647 176.117 -0.243 0.000 0.984 318 I CA -0.433 60.702 61.300 -0.274 0.000 1.214 318 I CB 1.477 39.163 38.000 -0.523 0.000 1.365 318 I HN -0.265 nan 8.210 nan 0.000 0.469 319 E N 6.107 126.199 120.200 -0.181 0.000 1.856 319 E HA 0.237 4.588 4.350 0.003 0.000 0.263 319 E C -0.420 176.113 176.600 -0.112 0.000 1.137 319 E CA -0.496 55.824 56.400 -0.133 0.000 1.007 319 E CB 0.783 30.414 29.700 -0.115 0.000 1.117 319 E HN 0.476 nan 8.360 nan 0.000 0.438 320 V N 2.311 122.157 119.914 -0.114 0.000 2.557 320 V HA -0.114 4.007 4.120 0.003 0.000 0.301 320 V C 0.980 177.073 176.094 -0.002 0.000 1.026 320 V CA 0.873 63.159 62.300 -0.023 0.000 1.137 320 V CB 0.961 32.789 31.823 0.008 0.000 0.917 320 V HN 0.606 nan 8.190 nan 0.000 0.484 321 S N 1.902 117.618 115.700 0.027 0.000 2.666 321 S HA 0.090 4.562 4.470 0.003 0.000 0.239 321 S C 0.293 174.908 174.600 0.025 0.000 1.031 321 S CA -0.183 58.019 58.200 0.003 0.000 1.015 321 S CB 0.646 63.823 63.200 -0.037 0.000 0.981 321 S HN 0.823 nan 8.310 nan 0.000 0.547 322 c N 5.766 124.401 118.600 0.059 0.000 2.223 322 c HA 0.480 5.052 4.570 0.003 0.000 0.324 322 c C -1.168 172.949 174.090 0.044 0.000 1.196 322 c CA -2.081 54.279 56.329 0.052 0.000 1.628 322 c CB 0.480 43.031 42.510 0.068 0.000 2.229 322 c HN 0.301 nan 8.230 nan 0.000 0.486 323 P HA -0.076 nan 4.420 nan 0.000 0.229 323 P C 1.156 178.469 177.300 0.022 0.000 1.160 323 P CA 1.414 64.526 63.100 0.022 0.000 0.777 323 P CB 0.183 31.891 31.700 0.013 0.000 0.814 324 S N 0.205 115.919 115.700 0.022 0.000 2.371 324 S HA -0.031 4.441 4.470 0.003 0.000 0.219 324 S C 0.885 175.496 174.600 0.019 0.000 1.040 324 S CA -0.144 58.067 58.200 0.018 0.000 0.958 324 S CB -1.013 62.196 63.200 0.014 0.000 0.860 324 S HN 0.315 nan 8.310 nan 0.000 0.487 325 E N 3.881 124.093 120.200 0.021 0.000 2.227 325 E HA 0.487 4.838 4.350 0.003 0.000 0.282 325 E C -2.752 173.869 176.600 0.035 0.000 1.015 325 E CA -2.593 53.816 56.400 0.015 0.000 0.823 325 E CB 0.317 30.014 29.700 -0.005 0.000 1.081 325 E HN 0.217 nan 8.360 nan 0.000 0.396 326 P HA -0.056 nan 4.420 nan 0.000 0.271 326 P C -0.686 176.668 177.300 0.090 0.000 1.218 326 P CA -0.325 62.817 63.100 0.071 0.000 0.780 326 P CB 0.475 32.205 31.700 0.050 0.000 0.901 327 F N 3.898 123.850 119.950 0.003 0.000 2.578 327 F HA 0.143 4.673 4.527 0.003 0.000 0.376 327 F C -1.568 174.234 175.800 0.003 0.000 1.085 327 F CA -1.281 56.723 58.000 0.006 0.000 1.260 327 F CB -0.522 38.482 39.000 0.008 0.000 1.095 327 F HN 0.263 nan 8.300 nan 0.000 0.573 328 P HA -0.025 nan 4.420 nan 0.000 0.267 328 P C -1.211 176.033 177.300 -0.093 0.000 1.200 328 P CA -0.073 62.858 63.100 -0.283 0.000 0.772 328 P CB 0.458 31.930 31.700 -0.379 0.000 0.855 329 E N 3.278 123.467 120.200 -0.018 0.000 2.129 329 E HA 0.164 4.516 4.350 0.003 0.000 0.283 329 E C -0.750 175.871 176.600 0.034 0.000 1.080 329 E CA 0.120 56.548 56.400 0.047 0.000 0.867 329 E CB -0.447 29.271 29.700 0.030 0.000 1.056 329 E HN 0.162 nan 8.360 nan 0.000 0.404 330 I N 2.972 123.595 120.570 0.087 0.000 2.525 330 I HA 0.462 4.634 4.170 0.003 0.000 0.301 330 I C 0.609 176.768 176.117 0.070 0.000 0.992 330 I CA -1.124 60.221 61.300 0.074 0.000 1.162 330 I CB 1.109 39.193 38.000 0.141 0.000 1.332 330 I HN 0.606 nan 8.210 nan 0.000 0.458 331 A N 4.317 127.165 122.820 0.046 0.000 2.406 331 A HA 0.478 4.800 4.320 0.003 0.000 0.243 331 A C 0.322 177.932 177.584 0.045 0.000 1.082 331 A CA 0.171 52.231 52.037 0.038 0.000 0.786 331 A CB 0.126 19.140 19.000 0.023 0.000 1.029 331 A HN 0.758 nan 8.150 nan 0.000 0.495 332 T N 0.065 114.638 114.554 0.033 0.000 2.932 332 T HA 0.665 5.017 4.350 0.003 0.000 0.289 332 T C -0.234 174.475 174.700 0.015 0.000 1.039 332 T CA 0.394 62.511 62.100 0.029 0.000 1.024 332 T CB 1.571 70.455 68.868 0.026 0.000 1.090 332 T HN 1.221 nan 8.240 nan 0.000 0.496 333 A N 1.113 123.938 122.820 0.007 0.000 2.343 333 A HA 0.600 4.922 4.320 0.003 0.000 0.316 333 A C 0.236 177.815 177.584 -0.009 0.000 1.104 333 A CA -0.697 51.337 52.037 -0.005 0.000 0.768 333 A CB 0.948 19.938 19.000 -0.016 0.000 1.213 333 A HN 0.680 nan 8.150 nan 0.000 0.456 334 S N 2.030 117.724 115.700 -0.009 0.000 4.085 334 S HA 0.391 4.863 4.470 0.003 0.000 0.189 334 S C 0.685 175.276 174.600 -0.017 0.000 1.392 334 S CA 0.254 58.448 58.200 -0.009 0.000 0.972 334 S CB -0.413 62.783 63.200 -0.007 0.000 1.482 334 S HN 1.035 nan 8.310 nan 0.000 0.446 335 G N 2.225 111.011 108.800 -0.024 0.000 2.644 335 G HA2 0.705 4.666 3.960 0.003 0.000 0.307 335 G HA3 0.705 4.666 3.960 0.003 0.000 0.307 335 G C -2.848 172.033 174.900 -0.032 0.000 1.250 335 G CA -1.721 43.359 45.100 -0.034 0.000 0.996 335 G HN 0.242 nan 8.290 nan 0.000 0.489 336 P HA 0.285 nan 4.420 nan 0.000 0.276 336 P C -0.494 176.775 177.300 -0.051 0.000 1.261 336 P CA -0.714 62.368 63.100 -0.029 0.000 0.800 336 P CB 1.207 32.893 31.700 -0.024 0.000 1.066 337 L N 3.276 124.478 121.223 -0.034 0.000 2.559 337 L HA 0.140 4.481 4.340 0.003 0.000 0.274 337 L C -1.567 175.231 176.870 -0.121 0.000 1.205 337 L CA -0.879 53.929 54.840 -0.053 0.000 0.907 337 L CB -0.872 41.209 42.059 0.036 0.000 1.153 337 L HN 0.354 nan 8.230 nan 0.000 0.490 338 P HA 0.121 nan 4.420 nan 0.000 0.272 338 P C -1.216 176.002 177.300 -0.137 0.000 1.240 338 P CA -0.552 62.382 63.100 -0.278 0.000 0.791 338 P CB 1.122 32.537 31.700 -0.476 0.000 0.978 339 S N 0.701 116.368 115.700 -0.056 0.000 2.672 339 S HA 0.468 4.939 4.470 0.003 0.000 0.291 339 S C -0.629 173.989 174.600 0.029 0.000 1.145 339 S CA -0.822 57.397 58.200 0.031 0.000 1.013 339 S CB -0.062 63.156 63.200 0.030 0.000 1.017 339 S HN 0.266 nan 8.310 nan 0.000 0.487 340 L N 4.157 125.427 121.223 0.079 0.000 2.312 340 L HA 0.643 4.985 4.340 0.003 0.000 0.281 340 L C 0.890 177.795 176.870 0.059 0.000 1.070 340 L CA -0.783 54.098 54.840 0.069 0.000 0.805 340 L CB 1.135 43.264 42.059 0.118 0.000 1.174 340 L HN 0.764 nan 8.230 nan 0.000 0.434 341 A N 5.352 128.196 122.820 0.039 0.000 2.313 341 A HA 0.558 4.880 4.320 0.003 0.000 0.261 341 A C -2.142 175.464 177.584 0.038 0.000 1.090 341 A CA -1.186 50.873 52.037 0.037 0.000 0.807 341 A CB -0.398 18.617 19.000 0.025 0.000 1.055 341 A HN 0.528 nan 8.150 nan 0.000 0.492 342 P HA 0.214 nan 4.420 nan 0.000 0.268 342 P C -0.175 177.125 177.300 -0.000 0.000 1.208 342 P CA 0.268 63.382 63.100 0.023 0.000 0.777 342 P CB 0.364 32.095 31.700 0.052 0.000 0.875 343 A N 4.609 127.407 122.820 -0.036 0.000 2.462 343 A HA 0.386 4.708 4.320 0.003 0.000 0.243 343 A C -1.556 176.004 177.584 -0.040 0.000 1.076 343 A CA -0.925 51.085 52.037 -0.044 0.000 0.773 343 A CB -1.161 17.792 19.000 -0.078 0.000 1.010 343 A HN 0.472 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 -0.013 0.000 0.800 344 P CB 0.000 31.694 31.700 -0.009 0.000 0.726