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 1mir_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WSNcPTIAQI RDQGScGSSW AFGAVEAMSD RIcIHTNGRV DATA SEQUENCE NVEVSAEDLL TccGIQcGDG cNGGYPSGAW NFWTRKGLVS GGVYNSHIGc DATA SEQUENCE LPYTIPPcEH HVNGARPPcT GEGDTPKcNK McEAGYSTSY KEDKHYGYTS DATA SEQUENCE YSVSDSEKEI MAEIYKNGPV EGAFTVFSDF LTYKSGVYKH EAGDVMGGHA DATA SEQUENCE IRILGWGIEN GVPYWLVANS WNADWGDNGF FKILRGENHC GIESEIVAGI DATA SEQUENCE PRTQQYWGRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.830 176.870 -0.066 0.000 1.165 1 L CA 0.000 54.686 54.840 -0.256 0.000 0.813 1 L CB 0.000 41.916 42.059 -0.239 0.000 0.961 2 P HA 0.114 nan 4.420 nan 0.000 0.275 2 P C 0.074 177.542 177.300 0.279 0.000 1.266 2 P CA -0.788 62.400 63.100 0.146 0.000 0.793 2 P CB 1.596 33.410 31.700 0.190 0.000 1.074 3 E N -0.329 119.982 120.200 0.185 0.000 2.107 3 E HA -0.276 nan 4.350 nan 0.000 0.191 3 E C -1.533 175.232 176.600 0.275 0.000 0.982 3 E CA 1.803 58.316 56.400 0.188 0.000 0.809 3 E CB 0.335 30.085 29.700 0.082 0.000 0.756 3 E HN 0.465 8.895 8.360 0.117 0.000 0.459 4 S N -1.924 113.838 115.700 0.104 0.000 2.541 4 S HA 0.130 nan 4.470 nan 0.000 0.280 4 S C -1.801 172.574 174.600 -0.375 0.000 1.112 4 S CA -0.924 57.168 58.200 -0.181 0.000 0.925 4 S CB 3.151 66.287 63.200 -0.106 0.000 1.067 4 S HN -0.553 7.813 8.310 0.094 0.000 0.479 5 F N 3.203 122.501 119.950 -1.086 0.000 2.613 5 F HA 0.216 nan 4.527 nan 0.000 0.310 5 F C -2.234 173.174 175.800 -0.653 0.000 1.085 5 F CA -0.580 56.845 58.000 -0.959 0.000 0.945 5 F CB 3.557 41.567 39.000 -1.649 0.000 1.298 5 F HN 0.234 7.895 8.300 -1.065 0.000 0.455 6 D N 3.943 123.712 120.400 -1.052 0.000 2.319 6 D HA 0.160 nan 4.640 nan 0.000 0.237 6 D C -0.343 175.449 176.300 -0.846 0.000 1.353 6 D CA -0.447 53.165 54.000 -0.647 0.000 0.992 6 D CB 0.846 41.398 40.800 -0.414 0.000 1.368 6 D HN 0.033 7.362 8.370 -1.736 0.000 0.564 7 A N 6.701 129.200 122.820 -0.535 0.000 1.971 7 A HA -0.480 nan 4.320 nan 0.000 0.222 7 A C 1.301 178.825 177.584 -0.101 0.000 1.182 7 A CA 3.385 55.339 52.037 -0.139 0.000 0.649 7 A CB -0.038 19.224 19.000 0.437 0.000 0.818 7 A HN 0.572 8.586 8.150 -0.227 0.000 0.458 8 R N -3.210 117.215 120.500 -0.126 0.000 2.083 8 R HA -0.385 nan 4.340 nan 0.000 0.237 8 R C 2.133 178.329 176.300 -0.173 0.000 1.137 8 R CA 3.487 59.533 56.100 -0.091 0.000 0.951 8 R CB -0.270 29.961 30.300 -0.115 0.000 0.851 8 R HN -0.359 8.008 8.270 -0.146 -0.184 0.434 9 E N -2.843 117.174 120.200 -0.305 0.000 2.072 9 E HA -0.187 nan 4.350 nan 0.000 0.190 9 E C 2.346 178.710 176.600 -0.393 0.000 0.982 9 E CA 1.946 58.161 56.400 -0.307 0.000 0.803 9 E CB 0.158 29.663 29.700 -0.325 0.000 0.755 9 E HN -0.411 7.728 8.360 -0.368 0.000 0.453 10 Q N 0.122 119.526 119.800 -0.659 0.000 2.135 10 Q HA -0.224 nan 4.340 nan 0.000 0.204 10 Q C 1.118 176.612 176.000 -0.843 0.000 0.981 10 Q CA 2.305 57.544 55.803 -0.939 0.000 0.856 10 Q CB 0.411 28.169 28.738 -1.632 0.000 0.902 10 Q HN -0.616 7.192 8.270 -0.770 0.000 0.425 11 W N -0.781 120.431 121.300 -0.147 0.000 1.759 11 W HA 0.357 nan 4.660 nan 0.000 0.291 11 W C 0.717 177.186 176.519 -0.083 0.000 0.855 11 W CA -1.745 55.543 57.345 -0.095 0.000 2.167 11 W CB -0.456 28.959 29.460 -0.075 0.000 2.351 11 W HN 0.399 8.452 8.180 -0.211 0.000 0.423 12 S N 3.678 119.397 115.700 0.033 0.000 2.419 12 S HA -0.378 nan 4.470 nan 0.000 0.235 12 S C 1.487 176.111 174.600 0.039 0.000 1.019 12 S CA 2.899 61.106 58.200 0.013 0.000 0.982 12 S CB -0.877 62.304 63.200 -0.032 0.000 0.789 12 S HN 0.489 8.770 8.310 -0.048 0.000 0.490 13 N N 0.827 119.563 118.700 0.059 0.000 2.609 13 N HA -0.124 nan 4.740 nan 0.000 0.190 13 N C -0.605 174.928 175.510 0.039 0.000 1.157 13 N CA 0.942 54.019 53.050 0.045 0.000 0.918 13 N CB -0.683 37.832 38.487 0.048 0.000 0.978 13 N HN -0.160 8.235 8.380 0.075 0.030 0.448 14 c N 2.806 121.443 118.600 0.061 0.000 2.317 14 c HA 0.409 nan 4.570 nan 0.000 0.306 14 c C -0.538 173.571 174.090 0.031 0.000 1.087 14 c CA -1.966 54.381 56.329 0.029 0.000 1.529 14 c CB -1.496 41.028 42.510 0.023 0.000 1.880 14 c HN 0.082 8.161 8.230 0.098 0.209 0.417 15 P HA -0.246 nan 4.420 nan 0.000 0.216 15 P C 0.679 177.994 177.300 0.025 0.000 1.153 15 P CA 2.412 65.524 63.100 0.021 0.000 0.858 15 P CB -0.143 31.563 31.700 0.010 0.000 0.789 16 T N -1.418 113.137 114.554 0.000 0.000 2.680 16 T HA -0.268 nan 4.350 nan 0.000 0.268 16 T C 1.977 176.693 174.700 0.027 0.000 1.033 16 T CA 2.683 64.778 62.100 -0.009 0.000 1.152 16 T CB -0.767 68.069 68.868 -0.054 0.000 0.859 16 T HN 0.006 8.237 8.240 -0.015 0.000 0.452 17 I N 1.189 121.789 120.570 0.049 0.000 3.102 17 I HA -0.308 nan 4.170 nan 0.000 0.278 17 I C 0.080 176.298 176.117 0.167 0.000 1.316 17 I CA 1.774 63.135 61.300 0.102 0.000 1.425 17 I CB -0.986 37.091 38.000 0.129 0.000 1.073 17 I HN 0.041 8.259 8.210 0.036 0.014 0.503 18 A N -3.411 119.507 122.820 0.162 0.000 2.548 18 A HA 0.219 nan 4.320 nan 0.000 0.236 18 A C -1.016 176.711 177.584 0.239 0.000 1.246 18 A CA -0.372 51.829 52.037 0.273 0.000 0.993 18 A CB 1.354 20.446 19.000 0.153 0.000 1.209 18 A HN -0.247 7.851 8.150 0.106 0.115 0.570 19 Q N 0.366 120.233 119.800 0.112 0.000 2.392 19 Q HA -0.007 nan 4.340 nan 0.000 0.262 19 Q C -1.269 174.730 176.000 -0.002 0.000 1.003 19 Q CA 0.678 56.512 55.803 0.052 0.000 0.888 19 Q CB 0.918 29.664 28.738 0.014 0.000 1.260 19 Q HN -0.061 8.122 8.270 0.089 0.140 0.435 20 I N 1.662 122.216 120.570 -0.026 0.000 2.439 20 I HA 0.197 nan 4.170 nan 0.000 0.285 20 I C 0.389 176.476 176.117 -0.049 0.000 1.021 20 I CA -1.603 59.637 61.300 -0.100 0.000 1.091 20 I CB 1.320 39.245 38.000 -0.125 0.000 1.242 20 I HN 0.043 8.257 8.210 0.007 0.000 0.439 21 R N 7.038 127.509 120.500 -0.049 0.000 2.541 21 R HA 0.115 nan 4.340 nan 0.000 0.254 21 R C -1.638 174.589 176.300 -0.122 0.000 1.130 21 R CA -0.900 55.194 56.100 -0.009 0.000 1.152 21 R CB 1.412 31.817 30.300 0.176 0.000 1.222 21 R HN -0.169 8.059 8.270 -0.071 0.000 0.579 22 D N -2.572 117.718 120.400 -0.183 0.000 2.788 22 D HA 0.206 nan 4.640 nan 0.000 0.247 22 D C 0.978 176.954 176.300 -0.540 0.000 1.236 22 D CA -1.220 52.635 54.000 -0.242 0.000 0.898 22 D CB 1.747 42.515 40.800 -0.053 0.000 1.401 22 D HN 0.194 8.523 8.370 -0.068 0.000 0.549 23 Q N 5.016 124.389 119.800 -0.711 0.000 2.425 23 Q HA -0.007 nan 4.340 nan 0.000 0.204 23 Q C 1.082 177.058 176.000 -0.039 0.000 0.933 23 Q CA -0.101 55.237 55.803 -0.775 0.000 0.939 23 Q CB 0.833 29.133 28.738 -0.730 0.000 1.044 23 Q HN 0.112 8.102 8.270 -0.467 0.000 0.513 24 G N 2.561 111.353 108.800 -0.014 0.000 2.564 24 G HA2 -0.480 nan 3.960 nan 0.000 0.273 24 G HA3 -0.480 nan 3.960 nan 0.000 0.273 24 G C -1.192 173.703 174.900 -0.009 0.000 1.242 24 G CA 0.527 45.642 45.100 0.024 0.000 0.951 24 G HN 0.002 8.501 8.290 -0.074 -0.253 0.564 25 S N 2.738 118.427 115.700 -0.017 0.000 2.667 25 S HA 0.014 nan 4.470 nan 0.000 0.251 25 S C -0.629 173.969 174.600 -0.004 0.000 1.075 25 S CA -0.662 57.518 58.200 -0.034 0.000 1.130 25 S CB -0.203 62.969 63.200 -0.046 0.000 0.795 25 S HN -0.141 8.154 8.310 -0.025 0.000 0.462 26 c N 0.947 119.571 118.600 0.040 0.000 2.507 26 c HA 0.470 nan 4.570 nan 0.000 0.319 26 c C -0.033 174.118 174.090 0.102 0.000 1.208 26 c CA -1.002 55.380 56.329 0.089 0.000 1.619 26 c CB 2.517 45.128 42.510 0.169 0.000 2.230 26 c HN -0.331 7.809 8.230 0.045 0.116 0.492 27 G N 5.785 114.661 108.800 0.125 0.000 3.455 27 G HA2 0.072 nan 3.960 nan 0.000 0.250 27 G HA3 0.072 nan 3.960 nan 0.000 0.250 27 G C -0.912 174.154 174.900 0.277 0.000 1.071 27 G CA 0.055 45.253 45.100 0.163 0.000 1.812 27 G HN 0.510 8.777 8.290 0.118 0.093 0.643 28 S N 0.038 115.836 115.700 0.164 0.000 2.577 28 S HA 0.090 nan 4.470 nan 0.000 0.219 28 S C 1.345 175.815 174.600 -0.215 0.000 0.962 28 S CA 1.299 59.463 58.200 -0.059 0.000 0.921 28 S CB 0.461 63.742 63.200 0.134 0.000 0.789 28 S HN -0.009 8.280 8.310 0.134 0.102 0.497 29 S N 3.570 119.278 115.700 0.014 0.000 2.392 29 S HA -0.274 nan 4.470 nan 0.000 0.232 29 S C 1.358 175.928 174.600 -0.049 0.000 1.041 29 S CA 3.018 61.236 58.200 0.030 0.000 1.026 29 S CB -1.120 62.207 63.200 0.212 0.000 0.845 29 S HN 0.643 8.970 8.310 0.117 0.052 0.465 30 W N 0.598 121.941 121.300 0.072 0.000 2.325 30 W HA -0.271 nan 4.660 nan 0.000 0.299 30 W C 1.043 177.569 176.519 0.012 0.000 1.215 30 W CA 2.128 59.493 57.345 0.033 0.000 1.244 30 W CB -1.510 27.955 29.460 0.009 0.000 1.140 30 W HN -0.489 7.814 8.180 0.224 0.011 0.523 31 A N 1.021 123.096 122.820 -1.241 0.000 1.874 31 A HA -0.202 nan 4.320 nan 0.000 0.214 31 A C 1.814 179.009 177.584 -0.648 0.000 1.189 31 A CA 2.431 53.734 52.037 -1.223 0.000 0.615 31 A CB -1.329 16.668 19.000 -1.672 0.000 0.830 31 A HN -0.091 6.854 8.150 -1.780 0.137 0.443 32 F N -1.152 118.458 119.950 -0.565 0.000 2.095 32 F HA -0.420 nan 4.527 nan 0.000 0.298 32 F C 2.327 177.931 175.800 -0.325 0.000 1.104 32 F CA 3.854 61.603 58.000 -0.418 0.000 1.232 32 F CB -0.295 38.487 39.000 -0.364 0.000 0.987 32 F HN -0.079 8.075 8.300 -0.135 0.065 0.475 33 G N -1.654 107.101 108.800 -0.075 0.000 2.450 33 G HA2 -0.428 nan 3.960 nan 0.000 0.220 33 G HA3 -0.428 nan 3.960 nan 0.000 0.220 33 G C 0.559 175.403 174.900 -0.092 0.000 1.130 33 G CA 2.379 47.437 45.100 -0.070 0.000 0.760 33 G HN 0.305 8.560 8.290 -0.058 0.000 0.557 34 A N 2.438 125.134 122.820 -0.206 0.000 1.826 34 A HA -0.125 nan 4.320 nan 0.000 0.214 34 A C 2.260 179.442 177.584 -0.670 0.000 1.212 34 A CA 2.766 54.514 52.037 -0.481 0.000 0.605 34 A CB -0.980 17.643 19.000 -0.629 0.000 0.861 34 A HN 0.149 8.080 8.150 -0.213 0.091 0.447 35 V N -4.481 115.051 119.914 -0.637 0.000 2.546 35 V HA -0.377 nan 4.120 nan 0.000 0.254 35 V C 3.225 179.038 176.094 -0.468 0.000 1.076 35 V CA 3.106 65.033 62.300 -0.623 0.000 1.087 35 V CB -1.217 30.250 31.823 -0.594 0.000 0.674 35 V HN -0.212 7.616 8.190 -0.603 0.000 0.470 36 E N 1.114 121.108 120.200 -0.344 0.000 2.028 36 E HA -0.168 nan 4.350 nan 0.000 0.191 36 E C 1.798 178.287 176.600 -0.186 0.000 0.988 36 E CA 2.600 58.870 56.400 -0.217 0.000 0.799 36 E CB -0.268 29.355 29.700 -0.128 0.000 0.755 36 E HN 0.511 8.639 8.360 -0.338 0.030 0.447 37 A N 0.429 123.155 122.820 -0.156 0.000 1.902 37 A HA -0.196 nan 4.320 nan 0.000 0.217 37 A C 2.359 179.852 177.584 -0.152 0.000 1.181 37 A CA 2.465 54.475 52.037 -0.046 0.000 0.623 37 A CB -0.431 18.677 19.000 0.181 0.000 0.818 37 A HN -0.159 7.891 8.150 -0.166 0.000 0.443 38 M N -2.073 117.262 119.600 -0.442 0.000 2.065 38 M HA -0.353 nan 4.480 nan 0.000 0.259 38 M C 0.977 177.042 176.300 -0.391 0.000 1.069 38 M CA 4.229 59.136 55.300 -0.654 0.000 1.110 38 M CB -0.186 31.691 32.600 -1.205 0.000 1.328 38 M HN 0.418 8.367 8.290 -0.568 0.000 0.405 39 S N -1.689 113.799 115.700 -0.354 0.000 2.365 39 S HA -0.285 nan 4.470 nan 0.000 0.225 39 S C 1.696 176.185 174.600 -0.185 0.000 1.039 39 S CA 2.500 60.541 58.200 -0.265 0.000 1.033 39 S CB -0.242 62.815 63.200 -0.238 0.000 0.887 39 S HN -0.415 7.659 8.310 -0.394 0.000 0.447 40 D N 1.377 121.688 120.400 -0.148 0.000 2.106 40 D HA -0.175 nan 4.640 nan 0.000 0.191 40 D C 0.605 176.822 176.300 -0.138 0.000 0.997 40 D CA 2.957 56.887 54.000 -0.117 0.000 0.834 40 D CB -0.445 40.312 40.800 -0.072 0.000 0.956 40 D HN -0.158 8.118 8.370 -0.156 0.000 0.448 41 R N -1.157 119.304 120.500 -0.066 0.000 2.081 41 R HA -0.250 nan 4.340 nan 0.000 0.235 41 R C 2.467 178.833 176.300 0.111 0.000 1.131 41 R CA 2.331 58.482 56.100 0.086 0.000 0.960 41 R CB -0.202 30.234 30.300 0.227 0.000 0.856 41 R HN -0.569 7.662 8.270 -0.065 0.000 0.436 42 I N -1.597 118.984 120.570 0.019 0.000 2.194 42 I HA -0.397 nan 4.170 nan 0.000 0.246 42 I C 3.085 179.125 176.117 -0.128 0.000 1.093 42 I CA 3.352 64.640 61.300 -0.020 0.000 1.355 42 I CB -0.551 37.377 38.000 -0.121 0.000 1.046 42 I HN 0.141 8.328 8.210 -0.038 0.000 0.413 43 c N 0.645 119.149 118.600 -0.160 0.000 2.496 43 c HA -0.239 nan 4.570 nan 0.000 0.281 43 c C 1.706 175.681 174.090 -0.192 0.000 1.250 43 c CA 2.840 59.061 56.329 -0.180 0.000 1.717 43 c CB -1.441 40.979 42.510 -0.150 0.000 2.082 43 c HN -0.342 7.791 8.230 -0.150 0.007 0.472 44 I N 0.013 120.404 120.570 -0.298 0.000 2.113 44 I HA -0.570 nan 4.170 nan 0.000 0.242 44 I C 1.933 177.816 176.117 -0.390 0.000 1.064 44 I CA 4.421 65.395 61.300 -0.542 0.000 1.320 44 I CB -0.541 36.862 38.000 -0.995 0.000 1.028 44 I HN 0.099 8.135 8.210 -0.290 0.000 0.406 45 H N -3.302 115.675 119.070 -0.154 0.000 2.563 45 H HA -0.031 nan 4.556 nan 0.000 0.272 45 H C 0.356 175.669 175.328 -0.025 0.000 1.005 45 H CA 1.697 57.724 56.048 -0.035 0.000 1.171 45 H CB -0.895 28.894 29.762 0.046 0.000 1.351 45 H HN 0.174 8.313 8.280 -0.048 0.112 0.602 46 T N -5.754 108.780 114.554 -0.033 0.000 3.337 46 T HA 0.096 nan 4.350 nan 0.000 0.299 46 T C -0.136 174.497 174.700 -0.112 0.000 0.998 46 T CA -0.860 61.174 62.100 -0.111 0.000 0.948 46 T CB 0.727 69.438 68.868 -0.263 0.000 1.170 46 T HN -0.012 7.975 8.240 -0.087 0.200 0.508 47 N N 0.634 119.296 118.700 -0.064 0.000 2.710 47 N HA -0.410 nan 4.740 nan 0.000 0.249 47 N C 0.060 175.550 175.510 -0.032 0.000 1.059 47 N CA 0.723 53.760 53.050 -0.023 0.000 0.720 47 N CB -1.681 36.811 38.487 0.009 0.000 0.983 47 N HN 0.243 8.516 8.380 -0.064 0.069 0.544 48 G N -6.076 102.683 108.800 -0.068 0.000 2.160 48 G HA2 -0.417 nan 3.960 nan 0.000 0.251 48 G HA3 -0.417 nan 3.960 nan 0.000 0.251 48 G C 0.384 175.246 174.900 -0.064 0.000 1.008 48 G CA 0.674 45.739 45.100 -0.058 0.000 0.724 48 G HN 0.212 8.422 8.290 -0.100 0.020 0.514 49 R N -1.521 118.915 120.500 -0.106 0.000 2.189 49 R HA 0.028 nan 4.340 nan 0.000 0.203 49 R C 0.419 176.659 176.300 -0.101 0.000 1.012 49 R CA 0.183 56.237 56.100 -0.077 0.000 1.015 49 R CB 0.605 30.835 30.300 -0.116 0.000 0.938 49 R HN 0.102 8.133 8.270 -0.142 0.154 0.472 50 V N 1.240 120.970 119.914 -0.308 0.000 2.407 50 V HA 0.193 nan 4.120 nan 0.000 0.291 50 V C -1.693 174.198 176.094 -0.338 0.000 1.018 50 V CA -0.579 61.404 62.300 -0.528 0.000 0.842 50 V CB 0.737 31.848 31.823 -1.186 0.000 0.996 50 V HN -0.520 7.490 8.190 -0.300 0.000 0.426 51 N N 6.514 125.108 118.700 -0.177 0.000 2.577 51 N HA 0.158 nan 4.740 nan 0.000 0.275 51 N C -2.163 173.286 175.510 -0.103 0.000 1.091 51 N CA -0.021 52.948 53.050 -0.135 0.000 0.843 51 N CB 2.316 40.763 38.487 -0.067 0.000 1.295 51 N HN 0.050 8.391 8.380 -0.065 0.000 0.530 52 V N -1.746 118.063 119.914 -0.176 0.000 3.102 52 V HA 0.442 nan 4.120 nan 0.000 0.312 52 V C -1.036 174.937 176.094 -0.200 0.000 1.135 52 V CA -1.953 60.248 62.300 -0.164 0.000 1.022 52 V CB 2.958 34.628 31.823 -0.254 0.000 1.056 52 V HN 0.111 8.160 8.190 -0.234 0.000 0.436 53 E N 2.299 122.397 120.200 -0.169 0.000 2.073 53 E HA 0.366 nan 4.350 nan 0.000 0.269 53 E C -1.386 175.075 176.600 -0.231 0.000 0.917 53 E CA -1.051 55.238 56.400 -0.184 0.000 0.757 53 E CB 1.669 31.291 29.700 -0.130 0.000 1.111 53 E HN 0.281 8.567 8.360 -0.124 0.000 0.410 54 V N 4.887 124.621 119.914 -0.299 0.000 2.655 54 V HA -0.052 nan 4.120 nan 0.000 0.300 54 V C -0.281 175.631 176.094 -0.303 0.000 1.044 54 V CA -0.297 61.811 62.300 -0.320 0.000 1.095 54 V CB 0.269 31.841 31.823 -0.418 0.000 0.952 54 V HN 0.535 8.537 8.190 -0.313 0.000 0.485 55 S N 5.956 121.509 115.700 -0.245 0.000 2.498 55 S HA 0.015 nan 4.470 nan 0.000 0.281 55 S C 0.547 174.953 174.600 -0.323 0.000 1.265 55 S CA -0.261 57.801 58.200 -0.230 0.000 1.071 55 S CB 0.869 63.988 63.200 -0.136 0.000 0.894 55 S HN 0.285 8.475 8.310 -0.199 0.000 0.491 56 A N 7.952 130.510 122.820 -0.438 0.000 1.970 56 A HA -0.046 nan 4.320 nan 0.000 0.216 56 A C 1.743 179.122 177.584 -0.340 0.000 1.170 56 A CA 2.737 54.358 52.037 -0.694 0.000 0.645 56 A CB -0.408 17.726 19.000 -1.444 0.000 0.816 56 A HN 0.837 8.753 8.150 -0.390 0.000 0.447 57 E N -0.048 120.100 120.200 -0.087 0.000 2.012 57 E HA -0.319 nan 4.350 nan 0.000 0.197 57 E C 1.777 178.368 176.600 -0.015 0.000 1.007 57 E CA 2.888 59.317 56.400 0.048 0.000 0.816 57 E CB -0.558 29.179 29.700 0.061 0.000 0.762 57 E HN 0.050 8.328 8.360 -0.099 0.022 0.451 58 D N -0.613 119.776 120.400 -0.019 0.000 2.133 58 D HA -0.346 nan 4.640 nan 0.000 0.192 58 D C 2.432 178.708 176.300 -0.041 0.000 1.001 58 D CA 3.101 57.123 54.000 0.036 0.000 0.844 58 D CB -0.450 40.387 40.800 0.061 0.000 0.944 58 D HN -0.055 8.294 8.370 -0.035 0.000 0.447 59 L N -0.972 120.165 121.223 -0.144 0.000 2.056 59 L HA -0.179 nan 4.340 nan 0.000 0.207 59 L C 1.723 178.534 176.870 -0.099 0.000 1.078 59 L CA 2.911 57.618 54.840 -0.221 0.000 0.749 59 L CB -0.170 41.708 42.059 -0.303 0.000 0.901 59 L HN -0.112 8.012 8.230 -0.177 0.000 0.433 60 L N -2.807 118.352 121.223 -0.107 0.000 2.131 60 L HA -0.260 nan 4.340 nan 0.000 0.210 60 L C 2.198 179.143 176.870 0.126 0.000 1.092 60 L CA 2.903 57.780 54.840 0.062 0.000 0.759 60 L CB -0.178 41.909 42.059 0.047 0.000 0.903 60 L HN -0.177 7.945 8.230 -0.180 0.000 0.435 61 T N -4.837 109.744 114.554 0.045 0.000 3.034 61 T HA 0.034 nan 4.350 nan 0.000 0.248 61 T C 1.977 176.690 174.700 0.023 0.000 1.040 61 T CA 2.191 64.315 62.100 0.040 0.000 1.107 61 T CB 0.485 69.369 68.868 0.026 0.000 0.932 61 T HN -0.006 8.218 8.240 0.011 0.023 0.474 62 c N 2.103 120.701 118.600 -0.003 0.000 2.634 62 c HA 0.304 nan 4.570 nan 0.000 0.268 62 c C 0.381 174.419 174.090 -0.086 0.000 1.322 62 c CA 1.550 57.894 56.329 0.025 0.000 1.737 62 c CB -1.740 40.868 42.510 0.163 0.000 1.976 62 c HN 0.096 8.314 8.230 -0.020 0.000 0.547 63 c N 0.531 118.899 118.600 -0.387 0.000 2.422 63 c HA -0.140 nan 4.570 nan 0.000 0.279 63 c C 0.305 174.358 174.090 -0.062 0.000 1.305 63 c CA 1.894 57.869 56.329 -0.589 0.000 1.757 63 c CB -0.631 41.552 42.510 -0.545 0.000 1.962 63 c HN -0.438 7.611 8.230 -0.303 0.000 0.499 64 G N -1.593 107.195 108.800 -0.021 0.000 2.512 64 G HA2 -0.403 nan 3.960 nan 0.000 0.254 64 G HA3 -0.403 nan 3.960 nan 0.000 0.254 64 G C 0.299 175.201 174.900 0.003 0.000 1.199 64 G CA 0.922 46.038 45.100 0.027 0.000 0.941 64 G HN -0.428 7.823 8.290 -0.036 0.018 0.569 65 I N 0.921 121.506 120.570 0.026 0.000 2.676 65 I HA -0.138 nan 4.170 nan 0.000 0.259 65 I C 0.371 176.502 176.117 0.024 0.000 1.194 65 I CA 0.064 61.372 61.300 0.014 0.000 1.473 65 I CB -0.194 37.822 38.000 0.026 0.000 1.096 65 I HN 0.250 8.487 8.210 0.045 0.000 0.443 66 Q N -0.750 119.084 119.800 0.057 0.000 2.197 66 Q HA -0.223 nan 4.340 nan 0.000 0.207 66 Q C 0.130 176.164 176.000 0.056 0.000 0.984 66 Q CA 2.271 58.124 55.803 0.083 0.000 0.869 66 Q CB 0.087 28.929 28.738 0.174 0.000 0.906 66 Q HN -0.168 8.117 8.270 0.078 0.032 0.426 67 c N -4.500 114.081 118.600 -0.032 0.000 2.558 67 c HA 0.279 nan 4.570 nan 0.000 0.288 67 c C -0.593 173.315 174.090 -0.303 0.000 1.338 67 c CA 0.342 56.560 56.329 -0.185 0.000 1.760 67 c CB 1.791 44.056 42.510 -0.407 0.000 2.159 67 c HN -0.493 7.685 8.230 -0.047 0.024 0.518 68 G N 0.213 108.864 108.800 -0.249 0.000 2.286 68 G HA2 -0.159 nan 3.960 nan 0.000 0.118 68 G HA3 -0.159 nan 3.960 nan 0.000 0.118 68 G C -2.070 172.696 174.900 -0.224 0.000 1.267 68 G CA 0.054 44.992 45.100 -0.270 0.000 1.171 68 G HN -0.796 7.315 8.290 -0.169 0.078 0.465 69 D N 3.730 123.978 120.400 -0.254 0.000 2.795 69 D HA 0.430 nan 4.640 nan 0.000 0.335 69 D C 0.738 177.019 176.300 -0.031 0.000 1.262 69 D CA -1.776 52.157 54.000 -0.111 0.000 0.885 69 D CB -0.219 40.532 40.800 -0.081 0.000 1.047 69 D HN -0.286 7.860 8.370 -0.373 0.000 0.500 70 G N 1.444 110.265 108.800 0.035 0.000 2.678 70 G HA2 -0.596 nan 3.960 nan 0.000 0.362 70 G HA3 -0.596 nan 3.960 nan 0.000 0.362 70 G C 1.079 176.198 174.900 0.365 0.000 1.169 70 G CA 2.088 47.352 45.100 0.274 0.000 0.933 70 G HN -0.213 8.051 8.290 -0.043 0.000 0.587 71 c N 4.173 122.907 118.600 0.223 0.000 2.466 71 c HA -0.147 nan 4.570 nan 0.000 0.283 71 c C 2.107 176.279 174.090 0.136 0.000 1.472 71 c CA 1.966 58.408 56.329 0.189 0.000 1.765 71 c CB -1.781 40.795 42.510 0.109 0.000 1.724 71 c HN 0.268 8.594 8.230 0.160 0.000 0.560 72 N N -0.780 117.975 118.700 0.092 0.000 2.322 72 N HA -0.011 nan 4.740 nan 0.000 0.194 72 N C -0.528 174.984 175.510 0.002 0.000 1.126 72 N CA -0.127 52.941 53.050 0.029 0.000 0.845 72 N CB 0.228 38.710 38.487 -0.008 0.000 0.976 72 N HN 0.253 8.511 8.380 0.090 0.176 0.475 73 G N -2.531 106.306 108.800 0.061 0.000 2.770 73 G HA2 -0.196 nan 3.960 nan 0.000 0.686 73 G HA3 -0.196 nan 3.960 nan 0.000 0.686 73 G C -2.379 172.267 174.900 -0.424 0.000 1.180 73 G CA -0.121 44.967 45.100 -0.020 0.000 0.767 73 G HN -0.532 7.789 8.290 0.184 0.078 0.646 74 G N -0.453 107.835 108.800 -0.853 0.000 2.921 74 G HA2 0.897 nan 3.960 nan 0.000 0.291 74 G HA3 0.897 nan 3.960 nan 0.000 0.291 74 G C -2.732 171.611 174.900 -0.929 0.000 1.370 74 G CA -1.499 42.755 45.100 -1.410 0.000 0.847 74 G HN -0.431 7.623 8.290 -0.394 0.000 0.532 75 Y N -3.564 116.462 120.300 -0.457 0.000 2.328 75 Y HA 0.267 nan 4.550 nan 0.000 0.337 75 Y C -1.423 174.525 175.900 0.079 0.000 0.966 75 Y CA -2.563 55.473 58.100 -0.107 0.000 1.136 75 Y CB 0.427 38.835 38.460 -0.086 0.000 1.170 75 Y HN 0.528 8.321 8.280 -0.631 0.109 0.470 76 P HA -0.283 nan 4.420 nan 0.000 0.217 76 P C 0.952 178.537 177.300 0.475 0.000 1.148 76 P CA 2.919 66.281 63.100 0.436 0.000 0.828 76 P CB 0.171 32.078 31.700 0.345 0.000 0.783 77 S N -1.186 114.716 115.700 0.338 0.000 2.351 77 S HA -0.377 nan 4.470 nan 0.000 0.220 77 S C 1.946 176.738 174.600 0.320 0.000 1.035 77 S CA 3.391 61.755 58.200 0.274 0.000 1.031 77 S CB -0.663 62.622 63.200 0.141 0.000 0.928 77 S HN 0.146 8.613 8.310 0.298 0.023 0.433 78 G N 0.535 109.489 108.800 0.256 0.000 2.469 78 G HA2 -0.345 nan 3.960 nan 0.000 0.219 78 G HA3 -0.345 nan 3.960 nan 0.000 0.219 78 G C 0.563 175.659 174.900 0.328 0.000 1.150 78 G CA 1.765 47.010 45.100 0.241 0.000 0.763 78 G HN -0.453 7.977 8.290 0.233 0.000 0.561 79 A N 1.557 124.588 122.820 0.352 0.000 1.873 79 A HA -0.297 nan 4.320 nan 0.000 0.218 79 A C 1.891 179.643 177.584 0.280 0.000 1.193 79 A CA 2.765 54.991 52.037 0.314 0.000 0.629 79 A CB -0.881 18.288 19.000 0.282 0.000 0.826 79 A HN -0.651 7.717 8.150 0.362 0.000 0.447 80 W N -3.154 118.301 121.300 0.258 0.000 2.358 80 W HA -0.372 nan 4.660 nan 0.000 0.303 80 W C 2.421 179.135 176.519 0.325 0.000 1.208 80 W CA 4.120 61.642 57.345 0.294 0.000 1.274 80 W CB -0.222 29.348 29.460 0.184 0.000 1.138 80 W HN -0.606 7.921 8.180 0.578 0.000 0.515 81 N N -0.302 118.685 118.700 0.480 0.000 2.381 81 N HA -0.335 nan 4.740 nan 0.000 0.182 81 N C 2.022 177.717 175.510 0.308 0.000 1.025 81 N CA 3.020 56.265 53.050 0.326 0.000 0.888 81 N CB 0.155 38.786 38.487 0.240 0.000 0.965 81 N HN -0.237 8.354 8.380 0.470 0.071 0.438 82 F N 2.421 122.508 119.950 0.228 0.000 2.149 82 F HA -0.238 nan 4.527 nan 0.000 0.294 82 F C 0.992 176.930 175.800 0.229 0.000 1.095 82 F CA 3.496 61.611 58.000 0.192 0.000 1.276 82 F CB 0.407 39.513 39.000 0.175 0.000 1.023 82 F HN -0.068 8.385 8.300 0.520 0.159 0.480 83 W N -0.188 121.268 121.300 0.260 0.000 2.313 83 W HA -0.478 nan 4.660 nan 0.000 0.293 83 W C 1.725 178.298 176.519 0.091 0.000 1.216 83 W CA 3.378 60.790 57.345 0.110 0.000 1.223 83 W CB -0.312 29.154 29.460 0.011 0.000 1.138 83 W HN 0.057 8.616 8.180 0.631 0.000 0.535 84 T N -0.189 114.400 114.554 0.058 0.000 2.735 84 T HA -0.275 nan 4.350 nan 0.000 0.256 84 T C 1.716 176.386 174.700 -0.050 0.000 1.042 84 T CA 3.165 65.200 62.100 -0.109 0.000 1.147 84 T CB -0.436 68.416 68.868 -0.027 0.000 0.865 84 T HN -0.709 7.641 8.240 0.231 0.029 0.421 85 R N 0.479 120.938 120.500 -0.068 0.000 2.062 85 R HA -0.174 nan 4.340 nan 0.000 0.231 85 R C 1.800 178.024 176.300 -0.127 0.000 1.136 85 R CA 3.151 59.178 56.100 -0.120 0.000 0.948 85 R CB 0.478 30.695 30.300 -0.138 0.000 0.845 85 R HN -0.620 7.629 8.270 -0.036 0.000 0.430 86 K N -5.708 114.488 120.400 -0.340 0.000 2.380 86 K HA 0.116 nan 4.320 nan 0.000 0.198 86 K C -0.182 176.336 176.600 -0.136 0.000 1.070 86 K CA -0.453 55.679 56.287 -0.257 0.000 1.040 86 K CB 2.443 34.560 32.500 -0.639 0.000 0.903 86 K HN -0.244 7.649 8.250 -0.594 0.000 0.549 87 G N -0.596 108.113 108.800 -0.151 0.000 2.877 87 G HA2 -0.367 nan 3.960 nan 0.000 0.279 87 G HA3 -0.367 nan 3.960 nan 0.000 0.279 87 G C -2.163 172.719 174.900 -0.031 0.000 1.431 87 G CA -0.138 44.799 45.100 -0.271 0.000 0.883 87 G HN -0.569 7.650 8.290 -0.118 0.000 0.547 88 L N -2.343 118.874 121.223 -0.010 0.000 2.409 88 L HA 0.729 nan 4.340 nan 0.000 0.262 88 L C 0.001 176.821 176.870 -0.084 0.000 0.992 88 L CA -1.508 53.328 54.840 -0.006 0.000 0.817 88 L CB 3.664 45.727 42.059 0.008 0.000 1.350 88 L HN -0.192 8.044 8.230 0.009 0.000 0.411 89 V N -2.801 117.018 119.914 -0.158 0.000 3.441 89 V HA 0.549 nan 4.120 nan 0.000 0.300 89 V C -0.056 176.030 176.094 -0.014 0.000 1.062 89 V CA -2.626 59.614 62.300 -0.099 0.000 1.064 89 V CB 0.466 32.155 31.823 -0.223 0.000 1.197 89 V HN 0.495 8.895 8.190 -0.191 -0.324 0.451 90 S N -0.316 115.398 115.700 0.025 0.000 2.634 90 S HA 0.453 nan 4.470 nan 0.000 0.261 90 S C 0.174 174.683 174.600 -0.150 0.000 1.271 90 S CA -0.243 57.917 58.200 -0.066 0.000 0.985 90 S CB 1.180 64.374 63.200 -0.010 0.000 0.968 90 S HN -0.238 8.330 8.310 0.073 -0.214 0.568 91 G N -2.781 105.923 108.800 -0.160 0.000 2.093 91 G HA2 -0.025 nan 3.960 nan 0.000 0.298 91 G HA3 -0.025 nan 3.960 nan 0.000 0.298 91 G C -2.168 172.657 174.900 -0.124 0.000 1.713 91 G CA 0.215 45.226 45.100 -0.149 0.000 0.907 91 G HN 0.138 8.338 8.290 -0.150 0.000 0.702 92 G N 1.919 110.663 108.800 -0.093 0.000 2.504 92 G HA2 0.290 nan 3.960 nan 0.000 0.257 92 G HA3 0.290 nan 3.960 nan 0.000 0.257 92 G C -0.990 173.899 174.900 -0.018 0.000 1.451 92 G CA -1.640 43.425 45.100 -0.059 0.000 1.059 92 G HN 0.398 8.540 8.290 -0.101 0.087 0.550 93 V N -1.553 118.372 119.914 0.018 0.000 3.336 93 V HA 0.042 nan 4.120 nan 0.000 0.304 93 V C -0.096 176.074 176.094 0.127 0.000 1.073 93 V CA -1.641 60.720 62.300 0.101 0.000 1.074 93 V CB 0.792 32.674 31.823 0.099 0.000 1.161 93 V HN -0.290 7.903 8.190 0.006 0.000 0.460 94 Y N 1.706 122.070 120.300 0.105 0.000 2.802 94 Y HA -0.493 nan 4.550 nan 0.000 0.333 94 Y C 0.447 176.326 175.900 -0.035 0.000 1.244 94 Y CA 1.252 59.383 58.100 0.052 0.000 1.558 94 Y CB -0.210 38.303 38.460 0.089 0.000 1.233 94 Y HN -0.039 8.478 8.280 0.395 0.000 0.547 95 N N 6.191 124.435 118.700 -0.759 0.000 2.741 95 N HA -0.431 nan 4.740 nan 0.000 0.251 95 N C -0.298 174.948 175.510 -0.440 0.000 1.112 95 N CA 1.015 53.612 53.050 -0.754 0.000 0.750 95 N CB -0.478 37.572 38.487 -0.728 0.000 1.119 95 N HN 0.680 8.620 8.380 -0.733 0.000 0.561 96 S N -0.060 115.474 115.700 -0.276 0.000 2.461 96 S HA -0.165 nan 4.470 nan 0.000 0.228 96 S C 0.686 175.273 174.600 -0.022 0.000 1.005 96 S CA 1.945 60.091 58.200 -0.090 0.000 0.942 96 S CB 0.717 63.899 63.200 -0.031 0.000 0.776 96 S HN -0.145 7.966 8.310 -0.256 0.046 0.514 97 H N -0.662 118.375 119.070 -0.055 0.000 2.958 97 H HA -0.257 nan 4.556 nan 0.000 0.274 97 H C -1.414 173.904 175.328 -0.017 0.000 1.184 97 H CA 1.262 57.288 56.048 -0.037 0.000 1.143 97 H CB -2.306 27.441 29.762 -0.024 0.000 1.297 97 H HN 0.265 8.252 8.280 -0.436 0.031 0.356 98 I N 0.423 121.008 120.570 0.026 0.000 2.331 98 I HA -0.022 nan 4.170 nan 0.000 0.292 98 I C -0.557 175.522 176.117 -0.063 0.000 0.998 98 I CA 0.057 61.365 61.300 0.014 0.000 1.267 98 I CB 0.745 38.747 38.000 0.003 0.000 1.386 98 I HN -0.743 7.405 8.210 -0.029 0.045 0.476 99 G N 5.627 114.377 108.800 -0.083 0.000 2.796 99 G HA2 -0.439 nan 3.960 nan 0.000 0.226 99 G HA3 -0.439 nan 3.960 nan 0.000 0.226 99 G C -0.262 174.196 174.900 -0.737 0.000 1.381 99 G CA -0.166 44.718 45.100 -0.361 0.000 0.867 99 G HN 0.161 8.472 8.290 0.035 0.000 0.552 100 c N 0.574 118.504 118.600 -1.116 0.000 2.429 100 c HA -0.088 nan 4.570 nan 0.000 0.277 100 c C -0.074 173.858 174.090 -0.264 0.000 1.262 100 c CA 1.500 57.325 56.329 -0.839 0.000 1.733 100 c CB 0.185 42.389 42.510 -0.510 0.000 2.010 100 c HN -0.104 7.550 8.230 -0.959 0.000 0.483 101 L N -1.787 119.329 121.223 -0.178 0.000 2.470 101 L HA 0.476 nan 4.340 nan 0.000 0.256 101 L C -2.899 173.934 176.870 -0.062 0.000 1.357 101 L CA -2.623 52.177 54.840 -0.067 0.000 0.902 101 L CB 1.752 43.819 42.059 0.014 0.000 1.121 101 L HN -0.717 7.381 8.230 -0.220 0.000 0.507 102 P HA -0.075 nan 4.420 nan 0.000 0.270 102 P C -1.505 175.827 177.300 0.054 0.000 1.223 102 P CA -0.414 62.663 63.100 -0.038 0.000 0.785 102 P CB 0.518 32.155 31.700 -0.105 0.000 0.923 103 Y N 2.768 123.052 120.300 -0.027 0.000 2.610 103 Y HA -0.137 nan 4.550 nan 0.000 0.332 103 Y C 0.877 176.852 175.900 0.124 0.000 1.201 103 Y CA 0.970 59.099 58.100 0.048 0.000 1.465 103 Y CB 0.961 39.501 38.460 0.133 0.000 1.283 103 Y HN -0.192 8.213 8.280 0.208 0.000 0.563 104 T N 2.048 116.486 114.554 -0.193 0.000 3.037 104 T HA 0.043 nan 4.350 nan 0.000 0.251 104 T C 0.124 174.756 174.700 -0.113 0.000 1.079 104 T CA -0.124 61.929 62.100 -0.079 0.000 1.067 104 T CB 0.389 69.196 68.868 -0.102 0.000 0.948 104 T HN 0.241 8.548 8.240 -0.402 -0.308 0.496 105 I N 4.028 124.257 120.570 -0.568 0.000 2.396 105 I HA 0.152 nan 4.170 nan 0.000 0.289 105 I C -1.986 173.920 176.117 -0.352 0.000 1.056 105 I CA -1.987 59.044 61.300 -0.448 0.000 1.365 105 I CB 0.397 38.057 38.000 -0.567 0.000 1.407 105 I HN -0.297 7.185 8.210 -1.213 0.000 0.509 106 P HA 0.192 nan 4.420 nan 0.000 0.271 106 P C -2.269 174.742 177.300 -0.482 0.000 1.218 106 P CA -1.798 60.721 63.100 -0.969 0.000 0.780 106 P CB -0.462 30.811 31.700 -0.713 0.000 0.901 107 P HA 0.039 nan 4.420 nan 0.000 0.274 107 P C -1.114 176.089 177.300 -0.162 0.000 1.260 107 P CA -0.285 62.698 63.100 -0.195 0.000 0.793 107 P CB 0.731 32.351 31.700 -0.134 0.000 1.048 108 c N 0.319 118.846 118.600 -0.122 0.000 2.522 108 c HA 0.209 nan 4.570 nan 0.000 0.344 108 c C -0.131 173.853 174.090 -0.177 0.000 1.104 108 c CA -0.395 55.872 56.329 -0.104 0.000 1.317 108 c CB 1.181 43.665 42.510 -0.043 0.000 1.896 108 c HN 0.491 8.646 8.230 -0.123 0.000 0.443 109 E N 9.440 129.552 120.200 -0.146 0.000 2.778 109 E HA -0.151 nan 4.350 nan 0.000 0.318 109 E C 0.680 177.157 176.600 -0.205 0.000 1.309 109 E CA 0.142 56.427 56.400 -0.191 0.000 1.419 109 E CB -1.771 27.800 29.700 -0.215 0.000 1.150 109 E HN 0.682 8.975 8.360 -0.112 0.000 0.492 110 H N -0.880 118.227 119.070 0.061 0.000 2.567 110 H HA -0.258 nan 4.556 nan 0.000 0.276 110 H C -0.214 175.156 175.328 0.070 0.000 1.016 110 H CA 1.582 57.645 56.048 0.024 0.000 1.186 110 H CB -0.258 29.502 29.762 -0.004 0.000 1.351 110 H HN 0.317 8.161 8.280 -0.608 0.072 0.605 111 H N -5.104 114.011 119.070 0.075 0.000 2.648 111 H HA 0.036 nan 4.556 nan 0.000 0.265 111 H C 0.159 175.511 175.328 0.040 0.000 0.961 111 H CA -0.169 55.949 56.048 0.116 0.000 1.185 111 H CB 0.279 30.107 29.762 0.110 0.000 1.449 111 H HN -0.543 7.653 8.280 0.020 0.096 0.523 112 V N -2.305 117.338 119.914 -0.451 0.000 3.653 112 V HA 0.234 nan 4.120 nan 0.000 0.281 112 V C -1.872 174.139 176.094 -0.139 0.000 1.132 112 V CA -1.191 60.924 62.300 -0.309 0.000 0.915 112 V CB 1.004 32.600 31.823 -0.380 0.000 1.241 112 V HN -0.378 7.487 8.190 -0.542 0.000 0.441 113 N N -0.360 118.276 118.700 -0.106 0.000 2.777 113 N HA 0.066 nan 4.740 nan 0.000 0.260 113 N C -1.505 173.972 175.510 -0.054 0.000 1.113 113 N CA 0.583 53.596 53.050 -0.063 0.000 0.996 113 N CB 1.009 39.472 38.487 -0.040 0.000 1.584 113 N HN -0.086 8.224 8.380 -0.116 0.000 0.573 114 G N 3.688 112.459 108.800 -0.049 0.000 3.594 114 G HA2 -0.162 nan 3.960 nan 0.000 0.107 114 G HA3 -0.162 nan 3.960 nan 0.000 0.107 114 G C -1.972 172.907 174.900 -0.035 0.000 1.307 114 G CA 0.926 46.003 45.100 -0.039 0.000 1.089 114 G HN 0.040 8.300 8.290 -0.049 0.000 0.364 115 A N 3.472 126.269 122.820 -0.039 0.000 2.507 115 A HA 0.066 nan 4.320 nan 0.000 0.281 115 A C 0.587 178.152 177.584 -0.032 0.000 1.154 115 A CA 0.268 52.286 52.037 -0.033 0.000 0.828 115 A CB -0.262 18.717 19.000 -0.035 0.000 1.069 115 A HN -0.005 8.117 8.150 -0.046 0.000 0.522 116 R N 4.692 125.177 120.500 -0.026 0.000 2.133 116 R HA -0.164 nan 4.340 nan 0.000 0.247 116 R C -1.501 174.784 176.300 -0.024 0.000 1.151 116 R CA 0.215 56.301 56.100 -0.024 0.000 0.971 116 R CB -2.198 28.091 30.300 -0.019 0.000 0.866 116 R HN -0.110 8.146 8.270 -0.023 0.000 0.447 117 P HA -0.012 nan 4.420 nan 0.000 0.242 117 P C -1.782 175.502 177.300 -0.028 0.000 1.116 117 P CA -1.021 62.063 63.100 -0.025 0.000 0.954 117 P CB -0.505 31.180 31.700 -0.026 0.000 0.908 118 P HA -0.070 nan 4.420 nan 0.000 0.265 118 P C -0.348 176.934 177.300 -0.030 0.000 1.193 118 P CA -0.862 62.222 63.100 -0.027 0.000 0.765 118 P CB 0.509 32.194 31.700 -0.026 0.000 0.823 119 c N 4.022 122.605 118.600 -0.028 0.000 2.611 119 c HA -0.110 nan 4.570 nan 0.000 0.416 119 c C -1.291 172.774 174.090 -0.043 0.000 1.366 119 c CA 1.427 57.737 56.329 -0.032 0.000 1.761 119 c CB 0.755 43.257 42.510 -0.013 0.000 2.619 119 c HN 0.116 8.334 8.230 -0.021 0.000 0.606 120 T N 2.648 117.175 114.554 -0.046 0.000 3.011 120 T HA 0.162 nan 4.350 nan 0.000 0.303 120 T C -0.282 174.387 174.700 -0.050 0.000 0.997 120 T CA -0.917 61.154 62.100 -0.048 0.000 1.007 120 T CB 1.521 70.366 68.868 -0.039 0.000 1.017 120 T HN 0.189 8.403 8.240 -0.045 0.000 0.443 121 G N 6.759 115.524 108.800 -0.058 0.000 2.526 121 G HA2 -0.083 nan 3.960 nan 0.000 0.293 121 G HA3 -0.083 nan 3.960 nan 0.000 0.293 121 G C -0.909 173.968 174.900 -0.037 0.000 0.882 121 G CA 0.462 45.531 45.100 -0.053 0.000 1.656 121 G HN 0.109 8.382 8.290 -0.066 -0.023 0.474 122 E N 4.998 125.178 120.200 -0.033 0.000 2.489 122 E HA 0.228 nan 4.350 nan 0.000 0.201 122 E C 0.172 176.759 176.600 -0.023 0.000 0.752 122 E CA -1.788 54.596 56.400 -0.026 0.000 0.948 122 E CB 3.177 32.860 29.700 -0.027 0.000 1.871 122 E HN -0.373 7.965 8.360 -0.037 0.000 0.383 123 G N 0.016 108.802 108.800 -0.023 0.000 2.787 123 G HA2 -0.341 nan 3.960 nan 0.000 0.685 123 G HA3 -0.341 nan 3.960 nan 0.000 0.685 123 G C -2.077 172.816 174.900 -0.012 0.000 1.437 123 G CA -0.094 44.992 45.100 -0.023 0.000 0.872 123 G HN -0.094 8.182 8.290 -0.022 0.000 0.566 124 D N -0.066 120.327 120.400 -0.011 0.000 2.490 124 D HA 0.225 nan 4.640 nan 0.000 0.232 124 D C -1.039 175.262 176.300 0.003 0.000 1.053 124 D CA -0.936 53.064 54.000 -0.001 0.000 0.914 124 D CB 2.024 42.822 40.800 -0.002 0.000 1.431 124 D HN -0.063 8.296 8.370 -0.019 0.000 0.483 125 T N 2.951 117.517 114.554 0.020 0.000 2.784 125 T HA 0.103 nan 4.350 nan 0.000 0.291 125 T C -1.158 173.549 174.700 0.011 0.000 0.942 125 T CA -1.066 61.052 62.100 0.031 0.000 1.161 125 T CB -0.143 68.760 68.868 0.057 0.000 0.885 125 T HN -0.102 8.152 8.240 0.024 0.000 0.534 126 P HA 0.064 nan 4.420 nan 0.000 0.269 126 P C -1.631 175.668 177.300 -0.002 0.000 1.217 126 P CA -0.640 62.452 63.100 -0.013 0.000 0.783 126 P CB 0.960 32.640 31.700 -0.034 0.000 0.898 127 K N 0.051 120.447 120.400 -0.006 0.000 2.326 127 K HA -0.054 nan 4.320 nan 0.000 0.275 127 K C 0.632 177.227 176.600 -0.008 0.000 1.018 127 K CA -0.126 56.159 56.287 -0.004 0.000 0.962 127 K CB 1.125 33.620 32.500 -0.008 0.000 0.953 127 K HN 0.050 8.293 8.250 -0.011 0.000 0.475 128 c N 6.715 125.314 118.600 -0.001 0.000 2.551 128 c HA 0.028 nan 4.570 nan 0.000 0.378 128 c C 0.073 174.135 174.090 -0.047 0.000 1.101 128 c CA -1.119 55.207 56.329 -0.005 0.000 1.360 128 c CB -2.126 40.397 42.510 0.022 0.000 1.895 128 c HN 0.467 8.700 8.230 0.006 0.000 0.540 129 N N 7.383 126.045 118.700 -0.063 0.000 2.663 129 N HA -0.036 nan 4.740 nan 0.000 0.250 129 N C -0.854 174.526 175.510 -0.218 0.000 1.129 129 N CA -0.516 52.472 53.050 -0.102 0.000 0.995 129 N CB 0.070 38.517 38.487 -0.065 0.000 1.324 129 N HN 0.026 8.366 8.380 -0.042 0.015 0.512 130 K N 5.724 125.912 120.400 -0.353 0.000 1.981 130 K HA -0.201 nan 4.320 nan 0.000 0.220 130 K C -0.848 175.364 176.600 -0.647 0.000 1.176 130 K CA 0.477 56.237 56.287 -0.878 0.000 1.181 130 K CB -1.220 30.833 32.500 -0.746 0.000 1.218 130 K HN -0.181 7.923 8.250 -0.242 0.000 0.260 131 M N 0.571 119.926 119.600 -0.408 0.000 2.319 131 M HA 0.078 nan 4.480 nan 0.000 0.265 131 M C -1.904 174.417 176.300 0.035 0.000 1.038 131 M CA -0.003 55.231 55.300 -0.110 0.000 0.946 131 M CB 1.982 34.539 32.600 -0.072 0.000 1.984 131 M HN 0.025 8.068 8.290 -0.367 0.027 0.482 132 c N 6.388 125.082 118.600 0.158 0.000 2.657 132 c HA 0.112 nan 4.570 nan 0.000 0.420 132 c C 0.827 174.990 174.090 0.122 0.000 1.323 132 c CA -0.884 55.552 56.329 0.178 0.000 1.894 132 c CB -0.452 42.256 42.510 0.329 0.000 2.681 132 c HN 0.251 8.602 8.230 0.201 0.000 0.613 133 E N 4.634 124.883 120.200 0.082 0.000 2.465 133 E HA -0.168 nan 4.350 nan 0.000 0.260 133 E C -0.172 176.500 176.600 0.119 0.000 0.980 133 E CA 0.123 56.568 56.400 0.075 0.000 0.927 133 E CB 1.714 31.445 29.700 0.050 0.000 0.934 133 E HN 0.302 8.686 8.360 0.040 0.000 0.459 134 A N 5.121 127.994 122.820 0.089 0.000 2.561 134 A HA -0.156 nan 4.320 nan 0.000 0.251 134 A C 0.127 177.768 177.584 0.095 0.000 1.062 134 A CA 1.516 53.602 52.037 0.082 0.000 0.761 134 A CB -0.253 18.778 19.000 0.052 0.000 0.986 134 A HN 0.493 8.684 8.150 0.068 0.000 0.510 135 G N 2.732 111.591 108.800 0.098 0.000 2.380 135 G HA2 -0.194 nan 3.960 nan 0.000 0.197 135 G HA3 -0.194 nan 3.960 nan 0.000 0.197 135 G C -0.719 174.264 174.900 0.139 0.000 1.001 135 G CA -0.561 44.593 45.100 0.091 0.000 0.668 135 G HN 0.178 8.523 8.290 0.092 0.000 0.483 136 Y N 4.848 125.171 120.300 0.039 0.000 2.393 136 Y HA 0.019 nan 4.550 nan 0.000 0.338 136 Y C -0.274 175.649 175.900 0.038 0.000 1.029 136 Y CA -1.379 56.747 58.100 0.043 0.000 1.239 136 Y CB 0.716 39.210 38.460 0.057 0.000 1.170 136 Y HN -0.242 8.132 8.280 0.268 0.067 0.515 137 S N 7.738 123.222 115.700 -0.359 0.000 3.544 137 S HA 0.024 nan 4.470 nan 0.000 0.227 137 S C -0.696 173.696 174.600 -0.346 0.000 1.387 137 S CA -0.080 57.951 58.200 -0.281 0.000 1.182 137 S CB -1.048 62.034 63.200 -0.197 0.000 1.243 137 S HN 0.468 8.542 8.310 -0.393 0.000 0.467 138 T N 2.248 116.624 114.554 -0.297 0.000 3.559 138 T HA 0.104 nan 4.350 nan 0.000 0.391 138 T C -1.757 172.976 174.700 0.055 0.000 1.522 138 T CA 0.199 62.210 62.100 -0.147 0.000 1.159 138 T CB 0.788 69.528 68.868 -0.214 0.000 1.384 138 T HN -0.641 7.405 8.240 -0.207 0.070 0.475 139 S N 7.345 123.090 115.700 0.076 0.000 2.563 139 S HA -0.058 nan 4.470 nan 0.000 0.294 139 S C 1.179 175.903 174.600 0.208 0.000 1.279 139 S CA 0.004 58.288 58.200 0.141 0.000 1.069 139 S CB 0.479 63.741 63.200 0.103 0.000 0.828 139 S HN 0.099 8.430 8.310 0.036 0.000 0.497 140 Y N 7.923 128.288 120.300 0.108 0.000 2.062 140 Y HA -0.500 nan 4.550 nan 0.000 0.276 140 Y C 1.237 177.178 175.900 0.067 0.000 1.189 140 Y CA 4.072 62.230 58.100 0.096 0.000 1.130 140 Y CB -0.007 38.496 38.460 0.071 0.000 0.959 140 Y HN 0.307 8.789 8.280 0.336 0.000 0.499 141 K N -2.325 118.252 120.400 0.295 0.000 2.113 141 K HA -0.391 nan 4.320 nan 0.000 0.208 141 K C 1.931 178.550 176.600 0.031 0.000 1.047 141 K CA 2.808 59.184 56.287 0.148 0.000 0.928 141 K CB -0.623 31.983 32.500 0.177 0.000 0.716 141 K HN 0.250 8.737 8.250 0.395 0.000 0.446 142 E N -3.046 117.183 120.200 0.048 0.000 2.403 142 E HA -0.058 nan 4.350 nan 0.000 0.187 142 E C -0.186 176.405 176.600 -0.015 0.000 1.073 142 E CA 0.612 57.023 56.400 0.019 0.000 0.888 142 E CB -0.148 29.572 29.700 0.033 0.000 1.035 142 E HN -0.366 7.926 8.360 0.090 0.123 0.471 143 D N -0.949 119.416 120.400 -0.059 0.000 2.479 143 D HA 0.086 nan 4.640 nan 0.000 0.221 143 D C -0.278 175.853 176.300 -0.281 0.000 1.104 143 D CA -0.464 53.489 54.000 -0.078 0.000 0.849 143 D CB 1.309 42.164 40.800 0.093 0.000 1.072 143 D HN -0.170 7.946 8.370 -0.087 0.202 0.502 144 K N -0.359 119.837 120.400 -0.340 0.000 2.504 144 K HA -0.183 nan 4.320 nan 0.000 0.278 144 K C -0.003 176.251 176.600 -0.578 0.000 1.025 144 K CA 0.499 56.491 56.287 -0.492 0.000 1.093 144 K CB -0.453 31.669 32.500 -0.630 0.000 0.873 144 K HN -0.679 7.402 8.250 -0.283 0.000 0.483 145 H N 6.127 124.996 119.070 -0.334 0.000 2.476 145 H HA 0.280 nan 4.556 nan 0.000 0.328 145 H C -1.259 173.978 175.328 -0.152 0.000 1.073 145 H CA -0.911 55.071 56.048 -0.110 0.000 1.229 145 H CB 1.545 31.376 29.762 0.114 0.000 1.432 145 H HN 0.736 8.815 8.280 -0.123 0.127 0.477 146 Y N 2.301 122.618 120.300 0.028 0.000 2.568 146 Y HA 0.295 nan 4.550 nan 0.000 0.327 146 Y C -0.616 174.853 175.900 -0.719 0.000 1.163 146 Y CA -1.744 56.166 58.100 -0.316 0.000 1.219 146 Y CB 2.885 41.136 38.460 -0.348 0.000 1.308 146 Y HN 0.448 8.793 8.280 0.110 0.000 0.503 147 G N -2.285 105.777 108.800 -1.231 0.000 2.524 147 G HA2 0.387 nan 3.960 nan 0.000 0.310 147 G HA3 0.387 nan 3.960 nan 0.000 0.310 147 G C -1.408 173.064 174.900 -0.713 0.000 1.279 147 G CA -0.907 43.264 45.100 -1.548 0.000 0.974 147 G HN -0.352 7.342 8.290 -0.995 0.000 0.484 148 Y N 3.033 123.102 120.300 -0.384 0.000 2.163 148 Y HA -0.178 nan 4.550 nan 0.000 0.288 148 Y C 0.166 175.979 175.900 -0.146 0.000 1.136 148 Y CA 2.985 60.966 58.100 -0.197 0.000 1.147 148 Y CB 0.935 39.337 38.460 -0.098 0.000 0.987 148 Y HN 0.253 8.351 8.280 -0.303 0.000 0.509 149 T N -6.760 107.836 114.554 0.071 0.000 2.893 149 T HA 0.275 nan 4.350 nan 0.000 0.337 149 T C -2.262 172.531 174.700 0.156 0.000 1.587 149 T CA -0.935 61.229 62.100 0.106 0.000 1.066 149 T CB 2.514 71.469 68.868 0.146 0.000 1.414 149 T HN -0.757 7.517 8.240 0.056 0.000 0.488 150 S N 1.623 117.418 115.700 0.159 0.000 2.578 150 S HA 0.892 nan 4.470 nan 0.000 0.301 150 S C -1.012 173.602 174.600 0.023 0.000 1.091 150 S CA -1.551 56.680 58.200 0.052 0.000 1.032 150 S CB 2.056 65.422 63.200 0.277 0.000 1.064 150 S HN 0.150 8.552 8.310 0.153 0.000 0.508 151 Y N -1.974 118.270 120.300 -0.092 0.000 2.670 151 Y HA 0.290 nan 4.550 nan 0.000 0.334 151 Y C -1.808 173.999 175.900 -0.154 0.000 1.185 151 Y CA -2.092 55.953 58.100 -0.092 0.000 1.053 151 Y CB 1.639 40.061 38.460 -0.064 0.000 1.298 151 Y HN 0.729 8.451 8.280 -0.930 0.000 0.459 152 S N -0.343 115.448 115.700 0.151 0.000 2.616 152 S HA 0.441 nan 4.470 nan 0.000 0.277 152 S C -1.634 173.038 174.600 0.121 0.000 1.234 152 S CA -0.321 57.912 58.200 0.055 0.000 1.028 152 S CB 1.372 64.590 63.200 0.030 0.000 0.988 152 S HN -0.177 8.238 8.310 0.175 0.000 0.522 153 V N 1.067 121.010 119.914 0.049 0.000 2.540 153 V HA 0.264 nan 4.120 nan 0.000 0.302 153 V C -0.757 175.341 176.094 0.007 0.000 1.035 153 V CA -1.698 60.629 62.300 0.045 0.000 0.873 153 V CB 1.984 33.828 31.823 0.034 0.000 0.992 153 V HN -0.057 8.131 8.190 -0.003 0.000 0.428 154 S N 3.844 119.545 115.700 0.002 0.000 2.563 154 S HA -0.164 nan 4.470 nan 0.000 0.269 154 S C 0.310 174.912 174.600 0.002 0.000 1.364 154 S CA 0.433 58.632 58.200 -0.000 0.000 1.010 154 S CB 0.737 63.934 63.200 -0.004 0.000 0.877 154 S HN 0.247 8.557 8.310 -0.000 0.000 0.549 155 D N -1.591 118.814 120.400 0.009 0.000 2.663 155 D HA -0.099 nan 4.640 nan 0.000 0.243 155 D C -0.815 175.507 176.300 0.036 0.000 1.218 155 D CA -0.595 53.418 54.000 0.022 0.000 0.846 155 D CB -0.961 39.856 40.800 0.028 0.000 1.014 155 D HN 0.419 8.795 8.370 0.009 0.000 0.476 156 S N 0.237 115.952 115.700 0.026 0.000 2.410 156 S HA 0.102 nan 4.470 nan 0.000 0.304 156 S C 0.577 175.203 174.600 0.043 0.000 1.095 156 S CA -1.422 56.792 58.200 0.024 0.000 1.089 156 S CB 1.377 64.576 63.200 0.000 0.000 0.968 156 S HN -0.737 7.446 8.310 0.015 0.136 0.480 157 E N 9.187 129.426 120.200 0.065 0.000 2.108 157 E HA -0.487 nan 4.350 nan 0.000 0.203 157 E C 1.201 177.796 176.600 -0.009 0.000 1.022 157 E CA 4.047 60.504 56.400 0.094 0.000 0.823 157 E CB -0.189 29.514 29.700 0.004 0.000 0.744 157 E HN 0.773 9.166 8.360 0.056 0.000 0.456 158 K N -2.010 118.343 120.400 -0.078 0.000 2.097 158 K HA -0.247 nan 4.320 nan 0.000 0.205 158 K C 2.646 179.182 176.600 -0.106 0.000 1.050 158 K CA 3.052 59.254 56.287 -0.142 0.000 0.938 158 K CB -0.231 32.195 32.500 -0.122 0.000 0.718 158 K HN 0.006 8.217 8.250 -0.057 0.005 0.442 159 E N -0.216 119.955 120.200 -0.048 0.000 2.072 159 E HA -0.265 nan 4.350 nan 0.000 0.191 159 E C 2.552 179.149 176.600 -0.005 0.000 0.985 159 E CA 2.676 59.058 56.400 -0.029 0.000 0.801 159 E CB -0.348 29.342 29.700 -0.018 0.000 0.750 159 E HN -0.526 7.722 8.360 -0.032 0.093 0.452 160 I N 0.372 120.955 120.570 0.020 0.000 2.226 160 I HA -0.555 nan 4.170 nan 0.000 0.245 160 I C 1.924 178.084 176.117 0.072 0.000 1.100 160 I CA 4.055 65.376 61.300 0.035 0.000 1.374 160 I CB -0.159 37.846 38.000 0.009 0.000 1.057 160 I HN 0.016 8.245 8.210 0.031 0.000 0.413 161 M N -1.277 118.317 119.600 -0.010 0.000 2.080 161 M HA -0.520 nan 4.480 nan 0.000 0.260 161 M C 1.986 178.217 176.300 -0.114 0.000 1.068 161 M CA 4.320 59.424 55.300 -0.327 0.000 1.109 161 M CB -0.285 31.812 32.600 -0.838 0.000 1.342 161 M HN -0.530 7.753 8.290 -0.006 0.003 0.405 162 A N -1.627 121.149 122.820 -0.072 0.000 1.902 162 A HA -0.324 nan 4.320 nan 0.000 0.217 162 A C 1.911 179.578 177.584 0.139 0.000 1.181 162 A CA 3.268 55.319 52.037 0.023 0.000 0.623 162 A CB -1.080 17.911 19.000 -0.016 0.000 0.818 162 A HN -0.114 7.972 8.150 -0.106 0.000 0.443 163 E N -0.811 119.461 120.200 0.120 0.000 2.085 163 E HA -0.308 nan 4.350 nan 0.000 0.194 163 E C 2.471 179.209 176.600 0.231 0.000 0.994 163 E CA 2.450 58.950 56.400 0.166 0.000 0.801 163 E CB -0.462 29.324 29.700 0.143 0.000 0.743 163 E HN -0.341 8.063 8.360 0.074 0.000 0.453 164 I N -0.605 120.129 120.570 0.273 0.000 2.233 164 I HA -0.419 nan 4.170 nan 0.000 0.243 164 I C 2.267 178.622 176.117 0.396 0.000 1.093 164 I CA 3.763 65.286 61.300 0.372 0.000 1.380 164 I CB 0.127 38.442 38.000 0.526 0.000 1.067 164 I HN -0.310 8.048 8.210 0.246 0.000 0.413 165 Y N 0.661 121.035 120.300 0.123 0.000 2.224 165 Y HA -0.427 nan 4.550 nan 0.000 0.289 165 Y C 0.941 176.925 175.900 0.141 0.000 1.146 165 Y CA 3.585 61.572 58.100 -0.188 0.000 1.182 165 Y CB 0.267 38.606 38.460 -0.202 0.000 0.983 165 Y HN -0.348 8.178 8.280 0.410 0.000 0.524 166 K N -2.409 118.194 120.400 0.339 0.000 2.141 166 K HA -0.006 nan 4.320 nan 0.000 0.202 166 K C 1.337 178.075 176.600 0.231 0.000 1.045 166 K CA 1.373 57.829 56.287 0.281 0.000 0.971 166 K CB 0.932 33.586 32.500 0.256 0.000 0.795 166 K HN 0.017 8.452 8.250 0.339 0.018 0.459 167 N N -4.051 114.798 118.700 0.248 0.000 2.322 167 N HA 0.153 nan 4.740 nan 0.000 0.181 167 N C -0.724 174.896 175.510 0.183 0.000 1.088 167 N CA 0.261 53.479 53.050 0.280 0.000 0.885 167 N CB 2.799 41.515 38.487 0.383 0.000 1.013 167 N HN -0.131 8.299 8.380 0.260 0.106 0.472 168 G N -0.978 107.908 108.800 0.143 0.000 2.384 168 G HA2 -0.199 nan 3.960 nan 0.000 0.668 168 G HA3 -0.199 nan 3.960 nan 0.000 0.668 168 G C -3.256 171.748 174.900 0.173 0.000 1.280 168 G CA -0.758 44.357 45.100 0.025 0.000 0.992 168 G HN -0.678 7.655 8.290 0.248 0.106 0.512 169 P HA -0.009 nan 4.420 nan 0.000 0.266 169 P C -1.340 176.035 177.300 0.126 0.000 1.193 169 P CA 0.363 63.567 63.100 0.172 0.000 0.770 169 P CB 0.354 32.137 31.700 0.138 0.000 0.836 170 V N -3.473 116.495 119.914 0.089 0.000 3.001 170 V HA 0.543 nan 4.120 nan 0.000 0.314 170 V C -1.658 174.454 176.094 0.029 0.000 1.099 170 V CA -3.458 58.861 62.300 0.031 0.000 0.989 170 V CB 3.649 35.440 31.823 -0.054 0.000 1.040 170 V HN 0.320 8.564 8.190 0.089 0.000 0.434 171 E N 1.487 121.733 120.200 0.076 0.000 2.319 171 E HA 0.677 nan 4.350 nan 0.000 0.268 171 E C -0.945 175.646 176.600 -0.015 0.000 1.050 171 E CA -1.501 54.960 56.400 0.102 0.000 0.878 171 E CB 2.889 32.799 29.700 0.350 0.000 1.066 171 E HN 0.051 8.442 8.360 0.051 0.000 0.406 172 G N 0.999 109.780 108.800 -0.032 0.000 2.703 172 G HA2 0.314 nan 3.960 nan 0.000 0.294 172 G HA3 0.314 nan 3.960 nan 0.000 0.294 172 G C -3.301 171.588 174.900 -0.019 0.000 1.451 172 G CA -0.062 45.001 45.100 -0.062 0.000 0.869 172 G HN 0.411 8.686 8.290 -0.025 0.000 0.516 173 A N 0.702 123.546 122.820 0.041 0.000 2.386 173 A HA 1.170 nan 4.320 nan 0.000 0.308 173 A C -2.256 175.481 177.584 0.255 0.000 1.128 173 A CA -1.961 50.158 52.037 0.137 0.000 0.789 173 A CB 3.085 22.146 19.000 0.103 0.000 1.325 173 A HN -0.092 8.075 8.150 0.028 0.000 0.437 174 F N -4.149 115.755 119.950 -0.077 0.000 2.745 174 F HA 0.618 nan 4.527 nan 0.000 0.316 174 F C -2.098 173.637 175.800 -0.107 0.000 1.155 174 F CA -2.866 55.092 58.000 -0.070 0.000 0.937 174 F CB 1.306 40.276 39.000 -0.050 0.000 1.361 174 F HN 0.628 9.038 8.300 0.364 0.109 0.472 175 T N 1.595 115.999 114.554 -0.250 0.000 2.817 175 T HA 0.219 nan 4.350 nan 0.000 0.293 175 T C -0.171 174.038 174.700 -0.819 0.000 0.964 175 T CA 0.589 62.384 62.100 -0.509 0.000 1.085 175 T CB -0.041 68.561 68.868 -0.444 0.000 0.921 175 T HN -0.029 8.226 8.240 0.025 0.000 0.502 176 V N 6.717 126.136 119.914 -0.826 0.000 2.427 176 V HA 0.351 nan 4.120 nan 0.000 0.286 176 V C -1.355 174.434 176.094 -0.508 0.000 1.034 176 V CA -0.667 61.226 62.300 -0.678 0.000 0.893 176 V CB 1.504 33.041 31.823 -0.477 0.000 0.982 176 V HN 0.936 8.619 8.190 -0.671 0.104 0.452 177 F N 5.179 125.114 119.950 -0.025 0.000 2.538 177 F HA 0.521 nan 4.527 nan 0.000 0.325 177 F C 0.976 176.907 175.800 0.219 0.000 1.066 177 F CA -1.581 56.456 58.000 0.061 0.000 0.946 177 F CB 3.287 42.252 39.000 -0.057 0.000 1.199 177 F HN 0.051 8.449 8.300 0.165 0.000 0.473 178 S N 4.019 119.961 115.700 0.403 0.000 2.401 178 S HA -0.518 nan 4.470 nan 0.000 0.236 178 S C 2.125 176.930 174.600 0.342 0.000 1.058 178 S CA 4.191 62.567 58.200 0.294 0.000 1.151 178 S CB -0.280 63.061 63.200 0.235 0.000 1.049 178 S HN 0.775 9.337 8.310 0.419 0.000 0.432 179 D N 0.189 120.840 120.400 0.418 0.000 2.228 179 D HA -0.316 nan 4.640 nan 0.000 0.203 179 D C 2.166 178.772 176.300 0.510 0.000 0.988 179 D CA 2.204 56.455 54.000 0.418 0.000 0.864 179 D CB -0.965 40.085 40.800 0.418 0.000 0.928 179 D HN -0.572 8.068 8.370 0.450 0.000 0.469 180 F N 2.211 122.419 119.950 0.429 0.000 2.161 180 F HA -0.342 nan 4.527 nan 0.000 0.300 180 F C 1.241 177.244 175.800 0.339 0.000 1.089 180 F CA 2.849 60.944 58.000 0.158 0.000 1.282 180 F CB 0.078 38.989 39.000 -0.150 0.000 1.010 180 F HN -0.332 8.276 8.300 0.738 0.135 0.485 181 L N -3.880 117.532 121.223 0.315 0.000 2.263 181 L HA -0.442 nan 4.340 nan 0.000 0.216 181 L C 1.321 178.319 176.870 0.212 0.000 1.111 181 L CA 2.637 57.654 54.840 0.295 0.000 0.773 181 L CB -0.684 41.478 42.059 0.173 0.000 0.906 181 L HN -0.160 8.213 8.230 0.410 0.103 0.439 182 T N -7.143 107.479 114.554 0.114 0.000 3.122 182 T HA -0.028 nan 4.350 nan 0.000 0.250 182 T C -0.329 174.307 174.700 -0.106 0.000 1.067 182 T CA -1.226 60.875 62.100 0.002 0.000 0.966 182 T CB -0.402 68.492 68.868 0.044 0.000 1.002 182 T HN -0.376 7.792 8.240 0.177 0.177 0.542 183 Y N 3.505 123.627 120.300 -0.296 0.000 2.810 183 Y HA -0.459 nan 4.550 nan 0.000 0.332 183 Y C -1.510 174.099 175.900 -0.485 0.000 1.243 183 Y CA 1.821 59.714 58.100 -0.346 0.000 1.537 183 Y CB 0.704 38.867 38.460 -0.495 0.000 1.265 183 Y HN -0.134 7.934 8.280 -0.059 0.176 0.572 184 K N 4.368 124.178 120.400 -0.984 0.000 2.443 184 K HA 0.213 nan 4.320 nan 0.000 0.200 184 K C -0.998 175.092 176.600 -0.850 0.000 1.278 184 K CA -0.975 54.866 56.287 -0.743 0.000 0.925 184 K CB 3.070 35.327 32.500 -0.405 0.000 1.225 184 K HN -0.144 7.509 8.250 -0.995 0.000 0.514 185 S N -3.332 111.730 115.700 -1.064 0.000 2.683 185 S HA 0.048 nan 4.470 nan 0.000 0.269 185 S C -1.346 173.067 174.600 -0.312 0.000 1.165 185 S CA -0.291 57.574 58.200 -0.558 0.000 0.840 185 S CB 2.492 65.547 63.200 -0.243 0.000 1.169 185 S HN -0.574 7.078 8.310 -1.097 0.000 0.490 186 G N -1.356 107.436 108.800 -0.014 0.000 2.632 186 G HA2 -0.346 nan 3.960 nan 0.000 0.224 186 G HA3 -0.346 nan 3.960 nan 0.000 0.224 186 G C -2.224 172.823 174.900 0.246 0.000 1.341 186 G CA -0.364 44.779 45.100 0.072 0.000 0.880 186 G HN 0.083 8.364 8.290 -0.015 0.000 0.566 187 V N 2.461 122.499 119.914 0.207 0.000 2.294 187 V HA 0.320 nan 4.120 nan 0.000 0.272 187 V C -0.877 175.415 176.094 0.331 0.000 1.027 187 V CA -1.591 60.859 62.300 0.249 0.000 0.823 187 V CB -0.567 31.347 31.823 0.152 0.000 1.030 187 V HN -0.173 7.974 8.190 0.138 0.126 0.457 188 Y N 9.103 129.632 120.300 0.383 0.000 2.729 188 Y HA -0.307 nan 4.550 nan 0.000 0.331 188 Y C -2.142 173.870 175.900 0.186 0.000 1.208 188 Y CA 1.235 59.569 58.100 0.391 0.000 1.521 188 Y CB 1.183 39.956 38.460 0.521 0.000 1.233 188 Y HN 0.467 9.042 8.280 0.650 0.094 0.539 189 K N 9.647 129.724 120.400 -0.539 0.000 2.723 189 K HA 0.036 nan 4.320 nan 0.000 0.229 189 K C -1.607 174.704 176.600 -0.480 0.000 1.022 189 K CA -1.871 54.059 56.287 -0.596 0.000 1.045 189 K CB 1.268 33.621 32.500 -0.245 0.000 1.227 189 K HN -0.040 7.967 8.250 -0.404 0.000 0.516 190 H N 7.053 125.797 119.070 -0.543 0.000 3.188 190 H HA -0.316 nan 4.556 nan 0.000 0.255 190 H C -0.240 175.048 175.328 -0.067 0.000 0.815 190 H CA 1.690 57.655 56.048 -0.138 0.000 1.436 190 H CB 0.156 30.015 29.762 0.162 0.000 1.378 190 H HN 0.660 8.779 8.280 -0.267 0.000 0.510 191 E N 8.075 128.094 120.200 -0.301 0.000 2.330 191 E HA 0.150 nan 4.350 nan 0.000 0.200 191 E C -1.191 175.182 176.600 -0.378 0.000 0.922 191 E CA -0.060 56.166 56.400 -0.290 0.000 0.935 191 E CB 2.615 32.261 29.700 -0.091 0.000 0.917 191 E HN 0.103 8.743 8.360 -0.053 -0.312 0.491 192 A N -3.218 119.412 122.820 -0.317 0.000 2.536 192 A HA 0.279 nan 4.320 nan 0.000 0.293 192 A C -2.006 175.648 177.584 0.118 0.000 1.119 192 A CA -0.466 51.481 52.037 -0.149 0.000 0.654 192 A CB 1.876 20.855 19.000 -0.035 0.000 1.291 192 A HN -0.213 8.181 8.150 -0.153 -0.335 0.439 193 G N -2.122 106.762 108.800 0.140 0.000 2.699 193 G HA2 -0.250 nan 3.960 nan 0.000 0.686 193 G HA3 -0.250 nan 3.960 nan 0.000 0.686 193 G C -1.932 173.150 174.900 0.303 0.000 1.301 193 G CA -0.367 44.873 45.100 0.233 0.000 0.816 193 G HN -0.090 8.240 8.290 0.066 0.000 0.595 194 D N -1.768 118.804 120.400 0.287 0.000 2.478 194 D HA 0.182 nan 4.640 nan 0.000 0.269 194 D C 0.466 177.066 176.300 0.499 0.000 1.232 194 D CA -1.590 52.606 54.000 0.327 0.000 1.059 194 D CB 2.192 43.104 40.800 0.186 0.000 1.104 194 D HN -0.513 7.993 8.370 0.227 0.000 0.566 195 V N 0.665 120.783 119.914 0.340 0.000 2.488 195 V HA 0.112 nan 4.120 nan 0.000 0.277 195 V C 0.188 176.243 176.094 -0.065 0.000 1.046 195 V CA 0.467 62.762 62.300 -0.009 0.000 0.986 195 V CB -0.156 31.613 31.823 -0.091 0.000 0.989 195 V HN 0.115 8.470 8.190 0.276 0.000 0.475 196 M N 5.109 124.615 119.600 -0.156 0.000 2.240 196 M HA 0.271 nan 4.480 nan 0.000 0.257 196 M C 0.477 176.688 176.300 -0.148 0.000 1.107 196 M CA 0.633 55.866 55.300 -0.111 0.000 1.169 196 M CB 1.278 33.823 32.600 -0.093 0.000 1.307 196 M HN 0.855 8.862 8.290 -0.285 0.112 0.447 197 G N -5.902 102.765 108.800 -0.223 0.000 2.321 197 G HA2 0.074 nan 3.960 nan 0.000 0.296 197 G HA3 0.074 nan 3.960 nan 0.000 0.296 197 G C -2.452 172.301 174.900 -0.245 0.000 1.287 197 G CA -0.405 44.580 45.100 -0.192 0.000 0.846 197 G HN -0.879 7.231 8.290 -0.299 0.000 0.508 198 G N -2.517 106.180 108.800 -0.170 0.000 2.599 198 G HA2 0.399 nan 3.960 nan 0.000 0.264 198 G HA3 0.399 nan 3.960 nan 0.000 0.264 198 G C -2.127 172.722 174.900 -0.084 0.000 1.200 198 G CA -0.782 44.221 45.100 -0.161 0.000 0.896 198 G HN 0.080 8.296 8.290 -0.124 0.000 0.536 199 H N -1.311 117.618 119.070 -0.234 0.000 3.155 199 H HA 0.059 nan 4.556 nan 0.000 0.328 199 H C -2.206 173.153 175.328 0.052 0.000 1.059 199 H CA -0.559 55.400 56.048 -0.149 0.000 1.378 199 H CB 3.568 33.111 29.762 -0.364 0.000 1.998 199 H HN -0.164 8.061 8.280 -0.092 0.000 0.480 200 A N 5.179 127.877 122.820 -0.202 0.000 2.269 200 A HA 0.882 nan 4.320 nan 0.000 0.319 200 A C -1.870 175.467 177.584 -0.411 0.000 1.110 200 A CA -1.298 50.645 52.037 -0.156 0.000 0.847 200 A CB 1.874 20.880 19.000 0.009 0.000 1.161 200 A HN 0.009 8.109 8.150 -0.084 0.000 0.497 201 I N -6.852 113.587 120.570 -0.218 0.000 3.298 201 I HA 0.511 nan 4.170 nan 0.000 0.315 201 I C -2.647 173.396 176.117 -0.123 0.000 1.293 201 I CA -1.939 59.230 61.300 -0.219 0.000 0.926 201 I CB 3.193 41.068 38.000 -0.209 0.000 1.321 201 I HN 0.573 8.616 8.210 -0.115 0.098 0.487 202 R N 0.264 120.699 120.500 -0.110 0.000 2.337 202 R HA 0.636 nan 4.340 nan 0.000 0.319 202 R C -1.208 175.062 176.300 -0.050 0.000 0.954 202 R CA -1.368 54.701 56.100 -0.052 0.000 0.840 202 R CB 1.856 32.138 30.300 -0.032 0.000 1.164 202 R HN -0.277 7.915 8.270 -0.130 0.000 0.472 203 I N 7.539 128.076 120.570 -0.055 0.000 2.371 203 I HA 0.320 nan 4.170 nan 0.000 0.290 203 I C -0.966 175.219 176.117 0.112 0.000 1.028 203 I CA 0.650 61.930 61.300 -0.034 0.000 1.345 203 I CB 0.602 38.485 38.000 -0.194 0.000 1.407 203 I HN 0.868 9.040 8.210 -0.063 0.000 0.501 204 L N 0.983 122.327 121.223 0.201 0.000 3.431 204 L HA 0.642 nan 4.340 nan 0.000 0.316 204 L C -1.661 175.403 176.870 0.323 0.000 1.305 204 L CA -1.274 53.730 54.840 0.273 0.000 0.995 204 L CB 1.033 43.229 42.059 0.228 0.000 1.411 204 L HN 0.602 8.948 8.230 0.193 0.000 0.610 205 G N -2.374 106.684 108.800 0.431 0.000 2.337 205 G HA2 0.084 nan 3.960 nan 0.000 0.298 205 G HA3 0.084 nan 3.960 nan 0.000 0.298 205 G C -2.847 172.350 174.900 0.496 0.000 1.335 205 G CA 0.476 45.789 45.100 0.355 0.000 0.875 205 G HN -0.719 7.868 8.290 0.495 0.000 0.579 206 W N -2.669 118.711 121.300 0.132 0.000 2.940 206 W HA 0.866 nan 4.660 nan 0.000 0.394 206 W C -2.010 174.228 176.519 -0.468 0.000 1.155 206 W CA -1.405 55.798 57.345 -0.238 0.000 1.165 206 W CB 1.859 31.115 29.460 -0.339 0.000 1.492 206 W HN 0.414 8.351 8.180 -0.405 0.000 0.593 207 G N -3.441 105.046 108.800 -0.522 0.000 2.327 207 G HA2 0.234 nan 3.960 nan 0.000 0.291 207 G HA3 0.234 nan 3.960 nan 0.000 0.291 207 G C -3.259 171.353 174.900 -0.480 0.000 1.290 207 G CA 0.625 45.439 45.100 -0.478 0.000 0.857 207 G HN -0.249 7.733 8.290 -0.514 0.000 0.520 208 I N -0.152 120.400 120.570 -0.031 0.000 2.499 208 I HA 0.449 nan 4.170 nan 0.000 0.288 208 I C -1.974 174.337 176.117 0.323 0.000 1.048 208 I CA -0.867 60.517 61.300 0.140 0.000 1.062 208 I CB 3.330 41.370 38.000 0.066 0.000 1.238 208 I HN 0.245 8.488 8.210 0.055 0.000 0.426 209 E N 7.697 128.116 120.200 0.365 0.000 2.244 209 E HA 0.244 nan 4.350 nan 0.000 0.260 209 E C -1.028 175.635 176.600 0.105 0.000 0.884 209 E CA -1.212 55.302 56.400 0.190 0.000 0.777 209 E CB 3.017 32.735 29.700 0.031 0.000 1.197 209 E HN 0.637 9.238 8.360 0.402 0.000 0.416 210 N N 7.050 125.790 118.700 0.067 0.000 2.735 210 N HA -0.313 nan 4.740 nan 0.000 0.248 210 N C 0.085 175.624 175.510 0.048 0.000 1.083 210 N CA 0.293 53.370 53.050 0.044 0.000 0.703 210 N CB -0.349 38.155 38.487 0.029 0.000 1.005 210 N HN 0.856 9.275 8.380 0.065 0.000 0.550 211 G N -5.496 103.338 108.800 0.056 0.000 2.396 211 G HA2 -0.339 nan 3.960 nan 0.000 0.242 211 G HA3 -0.339 nan 3.960 nan 0.000 0.242 211 G C -0.883 174.050 174.900 0.054 0.000 1.069 211 G CA -0.055 45.072 45.100 0.046 0.000 0.633 211 G HN 0.018 8.335 8.290 0.064 0.011 0.517 212 V N 3.432 123.392 119.914 0.076 0.000 2.508 212 V HA 0.157 nan 4.120 nan 0.000 0.281 212 V C -1.447 174.724 176.094 0.129 0.000 1.041 212 V CA -2.953 59.399 62.300 0.086 0.000 1.016 212 V CB -0.011 31.867 31.823 0.092 0.000 0.984 212 V HN -0.730 7.399 8.190 0.077 0.107 0.478 213 P HA 0.590 nan 4.420 nan 0.000 0.278 213 P C -1.929 175.387 177.300 0.026 0.000 1.238 213 P CA -0.863 62.223 63.100 -0.024 0.000 0.794 213 P CB 0.247 31.876 31.700 -0.119 0.000 0.955 214 Y N -2.900 117.340 120.300 -0.098 0.000 2.571 214 Y HA 0.537 nan 4.550 nan 0.000 0.341 214 Y C -2.631 173.228 175.900 -0.068 0.000 1.076 214 Y CA -1.883 56.186 58.100 -0.052 0.000 1.029 214 Y CB 2.857 41.355 38.460 0.064 0.000 1.308 214 Y HN 0.493 8.516 8.280 -0.429 0.000 0.461 215 W N -0.275 121.154 121.300 0.215 0.000 2.417 215 W HA 0.202 nan 4.660 nan 0.000 0.317 215 W C -1.109 175.538 176.519 0.212 0.000 1.121 215 W CA -1.568 55.862 57.345 0.141 0.000 1.208 215 W CB 2.181 31.677 29.460 0.060 0.000 1.253 215 W HN 0.687 9.111 8.180 0.406 0.000 0.533 216 L N 5.492 126.992 121.223 0.463 0.000 2.283 216 L HA 0.513 nan 4.340 nan 0.000 0.287 216 L C -2.008 174.944 176.870 0.137 0.000 1.073 216 L CA -0.361 54.670 54.840 0.317 0.000 0.822 216 L CB 0.410 42.634 42.059 0.276 0.000 1.186 216 L HN 0.667 9.074 8.230 0.501 0.123 0.436 217 V N 7.507 127.341 119.914 -0.134 0.000 2.628 217 V HA 0.721 nan 4.120 nan 0.000 0.306 217 V C -2.025 173.963 176.094 -0.178 0.000 1.045 217 V CA -2.341 59.747 62.300 -0.353 0.000 0.905 217 V CB 3.259 34.444 31.823 -1.064 0.000 0.997 217 V HN 0.763 8.826 8.190 -0.212 0.000 0.436 218 A N 5.397 128.165 122.820 -0.086 0.000 2.271 218 A HA 0.629 nan 4.320 nan 0.000 0.317 218 A C -2.186 175.304 177.584 -0.157 0.000 1.245 218 A CA -1.857 50.059 52.037 -0.202 0.000 0.857 218 A CB 1.451 20.293 19.000 -0.264 0.000 1.175 218 A HN 0.646 8.742 8.150 -0.091 0.000 0.512 219 N N 4.781 123.423 118.700 -0.095 0.000 2.489 219 N HA 0.201 nan 4.740 nan 0.000 0.284 219 N C -0.620 174.722 175.510 -0.281 0.000 1.158 219 N CA -0.985 51.951 53.050 -0.191 0.000 0.965 219 N CB 2.279 40.579 38.487 -0.313 0.000 1.195 219 N HN 0.032 8.374 8.380 -0.064 0.000 0.506 220 S N 0.972 116.452 115.700 -0.366 0.000 2.449 220 S HA 0.203 nan 4.470 nan 0.000 0.237 220 S C -0.393 174.132 174.600 -0.124 0.000 1.214 220 S CA -0.277 57.756 58.200 -0.277 0.000 1.226 220 S CB -0.359 62.627 63.200 -0.356 0.000 0.904 220 S HN 0.498 8.514 8.310 -0.490 0.000 0.490 221 W N 2.158 123.321 121.300 -0.229 0.000 2.616 221 W HA 0.276 nan 4.660 nan 0.000 0.419 221 W C -1.580 174.954 176.519 0.027 0.000 0.835 221 W CA -2.789 54.432 57.345 -0.206 0.000 2.483 221 W CB -1.248 27.892 29.460 -0.534 0.000 1.289 221 W HN -0.048 7.997 8.180 -0.111 0.069 0.755 222 N N -1.883 116.912 118.700 0.160 0.000 4.312 222 N HA -0.370 nan 4.740 nan 0.000 0.332 222 N C -0.325 175.250 175.510 0.107 0.000 2.112 222 N CA 0.882 53.987 53.050 0.091 0.000 2.940 222 N CB -0.285 38.229 38.487 0.044 0.000 0.336 222 N HN -0.651 7.680 8.380 0.057 0.083 0.750 223 A N 2.117 124.956 122.820 0.032 0.000 2.194 223 A HA -0.267 nan 4.320 nan 0.000 0.220 223 A C -0.378 177.245 177.584 0.064 0.000 1.162 223 A CA 2.348 54.413 52.037 0.048 0.000 0.674 223 A CB -0.456 18.561 19.000 0.029 0.000 0.789 223 A HN 0.746 8.898 8.150 0.003 0.000 0.470 224 D N -4.157 116.244 120.400 0.002 0.000 2.350 224 D HA -0.015 nan 4.640 nan 0.000 0.213 224 D C -0.407 175.974 176.300 0.135 0.000 1.031 224 D CA 0.798 54.779 54.000 -0.030 0.000 0.861 224 D CB 0.307 40.878 40.800 -0.381 0.000 0.926 224 D HN -0.178 8.234 8.370 -0.042 -0.068 0.520 225 W N 0.817 122.167 121.300 0.084 0.000 2.272 225 W HA -0.200 nan 4.660 nan 0.000 0.318 225 W C -0.126 176.487 176.519 0.156 0.000 1.255 225 W CA 1.569 59.002 57.345 0.146 0.000 1.200 225 W CB 1.194 30.794 29.460 0.233 0.000 1.170 225 W HN -0.229 8.143 8.180 0.402 0.049 0.549 226 G N 7.516 115.885 108.800 -0.718 0.000 2.582 226 G HA2 -0.640 nan 3.960 nan 0.000 0.288 226 G HA3 -0.640 nan 3.960 nan 0.000 0.288 226 G C -0.786 174.091 174.900 -0.039 0.000 1.247 226 G CA 0.544 45.322 45.100 -0.536 0.000 0.972 226 G HN 0.135 8.074 8.290 -1.100 -0.310 0.557 227 D N 4.414 124.942 120.400 0.212 0.000 2.508 227 D HA 0.032 nan 4.640 nan 0.000 0.224 227 D C -0.226 176.261 176.300 0.312 0.000 1.171 227 D CA -1.195 52.938 54.000 0.221 0.000 1.006 227 D CB -1.165 39.805 40.800 0.284 0.000 1.073 227 D HN -0.339 8.288 8.370 0.428 0.000 0.513 228 N N 3.310 122.146 118.700 0.227 0.000 2.708 228 N HA -0.485 nan 4.740 nan 0.000 0.251 228 N C -0.578 175.124 175.510 0.319 0.000 1.123 228 N CA 1.091 54.295 53.050 0.257 0.000 0.739 228 N CB -0.510 38.129 38.487 0.253 0.000 1.113 228 N HN 0.182 8.617 8.380 0.139 0.029 0.561 229 G N -7.071 101.928 108.800 0.330 0.000 2.278 229 G HA2 -0.379 nan 3.960 nan 0.000 0.210 229 G HA3 -0.379 nan 3.960 nan 0.000 0.210 229 G C -1.191 173.786 174.900 0.128 0.000 1.000 229 G CA 0.013 45.226 45.100 0.188 0.000 0.635 229 G HN 0.050 8.511 8.290 0.370 0.051 0.495 230 F N 1.869 122.007 119.950 0.314 0.000 2.410 230 F HA 0.933 nan 4.527 nan 0.000 0.324 230 F C -1.708 174.361 175.800 0.449 0.000 1.093 230 F CA -0.627 57.543 58.000 0.284 0.000 1.028 230 F CB 2.275 41.361 39.000 0.143 0.000 1.309 230 F HN -0.348 8.200 8.300 0.691 0.166 0.499 231 F N -5.139 115.025 119.950 0.356 0.000 2.719 231 F HA 0.492 nan 4.527 nan 0.000 0.309 231 F C -2.869 172.980 175.800 0.081 0.000 1.138 231 F CA -1.141 56.893 58.000 0.057 0.000 0.943 231 F CB 3.084 41.885 39.000 -0.331 0.000 1.304 231 F HN 0.812 9.213 8.300 0.168 0.000 0.445 232 K N 0.428 120.889 120.400 0.101 0.000 2.207 232 K HA 0.745 nan 4.320 nan 0.000 0.255 232 K C -2.085 174.719 176.600 0.340 0.000 0.941 232 K CA -1.383 54.991 56.287 0.144 0.000 0.825 232 K CB 2.957 35.462 32.500 0.008 0.000 1.119 232 K HN -0.002 8.374 8.250 0.210 0.000 0.430 233 I N 0.835 121.623 120.570 0.364 0.000 2.785 233 I HA 0.605 nan 4.170 nan 0.000 0.302 233 I C -1.737 174.602 176.117 0.369 0.000 1.069 233 I CA -2.964 58.614 61.300 0.462 0.000 1.045 233 I CB 4.237 42.526 38.000 0.483 0.000 1.236 233 I HN 0.011 8.427 8.210 0.343 0.000 0.429 234 L N 4.846 126.210 121.223 0.234 0.000 2.601 234 L HA -0.148 nan 4.340 nan 0.000 0.277 234 L C -1.870 175.119 176.870 0.198 0.000 1.219 234 L CA 0.940 55.859 54.840 0.132 0.000 0.915 234 L CB 0.024 42.045 42.059 -0.062 0.000 1.160 234 L HN -0.055 8.279 8.230 0.174 0.000 0.494 235 R N 3.539 124.061 120.500 0.037 0.000 2.540 235 R HA 0.258 nan 4.340 nan 0.000 0.287 235 R C 0.508 176.767 176.300 -0.069 0.000 0.980 235 R CA -0.584 55.403 56.100 -0.188 0.000 0.966 235 R CB 1.980 31.838 30.300 -0.737 0.000 1.106 235 R HN 0.176 8.362 8.270 0.024 0.098 0.480 236 G N 6.858 115.673 108.800 0.026 0.000 4.024 236 G HA2 -0.319 nan 3.960 nan 0.000 0.206 236 G HA3 -0.319 nan 3.960 nan 0.000 0.206 236 G C -0.122 174.846 174.900 0.112 0.000 1.608 236 G CA 0.359 45.483 45.100 0.039 0.000 1.221 236 G HN 0.450 9.083 8.290 0.168 -0.242 0.623 237 E N 5.444 125.720 120.200 0.126 0.000 2.528 237 E HA -0.148 nan 4.350 nan 0.000 0.237 237 E C -0.578 176.130 176.600 0.181 0.000 1.408 237 E CA -1.640 54.843 56.400 0.138 0.000 1.571 237 E CB -1.674 28.104 29.700 0.130 0.000 1.395 237 E HN -0.016 8.414 8.360 0.116 0.000 0.438 238 N N 0.054 118.872 118.700 0.198 0.000 2.700 238 N HA -0.452 nan 4.740 nan 0.000 0.265 238 N C -0.626 175.017 175.510 0.222 0.000 0.975 238 N CA 0.926 54.095 53.050 0.198 0.000 0.800 238 N CB -0.737 37.829 38.487 0.130 0.000 0.908 238 N HN -0.356 8.211 8.380 0.196 -0.070 0.551 239 H N 0.161 119.354 119.070 0.205 0.000 2.848 239 H HA -0.035 nan 4.556 nan 0.000 0.317 239 H C 0.782 176.274 175.328 0.273 0.000 1.046 239 H CA 1.587 57.774 56.048 0.231 0.000 1.470 239 H CB 0.818 30.729 29.762 0.249 0.000 1.483 239 H HN 0.142 8.667 8.280 0.407 0.000 0.548 240 C N 4.352 123.647 119.300 -0.008 0.000 4.252 240 C HA -0.392 nan 4.460 nan 0.000 0.285 240 C C 0.605 175.711 174.990 0.193 0.000 1.466 240 C CA 0.529 59.647 59.018 0.167 0.000 1.946 240 C CB -2.253 25.749 27.740 0.437 0.000 1.366 240 C HN 1.183 9.234 8.230 -0.300 0.000 0.783 241 G N -1.948 106.948 108.800 0.159 0.000 2.143 241 G HA2 -0.466 nan 3.960 nan 0.000 0.249 241 G HA3 -0.466 nan 3.960 nan 0.000 0.249 241 G C 0.753 175.732 174.900 0.132 0.000 0.981 241 G CA 0.768 45.945 45.100 0.128 0.000 0.665 241 G HN -0.330 7.970 8.290 0.151 0.080 0.528 242 I N 0.729 121.398 120.570 0.164 0.000 2.502 242 I HA -0.344 nan 4.170 nan 0.000 0.258 242 I C 0.139 176.216 176.117 -0.066 0.000 1.172 242 I CA 2.302 63.627 61.300 0.042 0.000 1.430 242 I CB 0.331 38.356 38.000 0.043 0.000 1.086 242 I HN 0.107 8.300 8.210 0.231 0.156 0.440 243 E N -2.962 117.248 120.200 0.017 0.000 2.481 243 E HA 0.073 nan 4.350 nan 0.000 0.198 243 E C 1.003 177.601 176.600 -0.002 0.000 1.027 243 E CA 0.480 56.871 56.400 -0.016 0.000 0.900 243 E CB 0.333 30.093 29.700 0.100 0.000 0.993 243 E HN -0.444 8.137 8.360 0.092 -0.166 0.482 244 S N 0.230 115.941 115.700 0.018 0.000 2.377 244 S HA -0.129 nan 4.470 nan 0.000 0.223 244 S C 0.625 175.229 174.600 0.007 0.000 1.030 244 S CA 3.660 61.873 58.200 0.022 0.000 0.970 244 S CB 0.925 64.149 63.200 0.040 0.000 0.830 244 S HN 0.004 8.141 8.310 0.033 0.192 0.473 245 E N -0.963 119.238 120.200 0.001 0.000 3.312 245 E HA 0.145 nan 4.350 nan 0.000 0.215 245 E C -1.893 174.686 176.600 -0.036 0.000 1.160 245 E CA -1.489 54.910 56.400 -0.001 0.000 1.267 245 E CB 0.050 29.771 29.700 0.035 0.000 1.361 245 E HN -0.429 7.933 8.360 0.002 0.000 0.433 246 I N 2.103 122.632 120.570 -0.068 0.000 2.396 246 I HA -0.006 nan 4.170 nan 0.000 0.289 246 I C -0.925 175.098 176.117 -0.157 0.000 1.056 246 I CA -0.443 60.788 61.300 -0.115 0.000 1.365 246 I CB -0.640 37.285 38.000 -0.124 0.000 1.407 246 I HN -0.305 7.873 8.210 -0.055 0.000 0.509 247 V N 6.422 126.181 119.914 -0.257 0.000 2.815 247 V HA 0.897 nan 4.120 nan 0.000 0.314 247 V C -2.027 173.502 176.094 -0.941 0.000 1.064 247 V CA -2.487 59.481 62.300 -0.554 0.000 0.952 247 V CB 2.792 34.255 31.823 -0.599 0.000 1.020 247 V HN 0.584 8.655 8.190 -0.197 0.000 0.439 248 A N 1.460 123.405 122.820 -1.458 0.000 2.540 248 A HA 0.611 nan 4.320 nan 0.000 0.291 248 A C -2.607 173.988 177.584 -1.648 0.000 1.083 248 A CA -0.512 50.561 52.037 -1.606 0.000 0.650 248 A CB 2.857 21.417 19.000 -0.733 0.000 1.292 248 A HN 0.225 7.575 8.150 -1.334 0.000 0.435 249 G N -3.589 104.775 108.800 -0.727 0.000 2.623 249 G HA2 0.664 nan 3.960 nan 0.000 0.290 249 G HA3 0.664 nan 3.960 nan 0.000 0.290 249 G C -2.219 172.875 174.900 0.324 0.000 1.437 249 G CA 0.012 45.101 45.100 -0.018 0.000 0.798 249 G HN -0.002 8.058 8.290 -0.383 0.000 0.488 250 I N -0.520 120.232 120.570 0.302 0.000 2.382 250 I HA 0.410 nan 4.170 nan 0.000 0.286 250 I C -1.804 174.404 176.117 0.152 0.000 1.002 250 I CA -4.538 56.857 61.300 0.157 0.000 1.135 250 I CB 1.872 39.955 38.000 0.138 0.000 1.288 250 I HN -0.134 8.226 8.210 0.249 0.000 0.448 251 P HA 0.008 nan 4.420 nan 0.000 0.267 251 P C -1.443 175.830 177.300 -0.045 0.000 1.205 251 P CA -0.693 62.551 63.100 0.239 0.000 0.765 251 P CB 0.028 31.976 31.700 0.414 0.000 0.828 252 R N 4.627 124.897 120.500 -0.383 0.000 2.413 252 R HA -0.069 nan 4.340 nan 0.000 0.333 252 R C 0.799 176.895 176.300 -0.340 0.000 1.074 252 R CA 0.620 56.193 56.100 -0.878 0.000 0.982 252 R CB -0.282 29.450 30.300 -0.947 0.000 0.981 252 R HN -0.201 7.724 8.270 -0.403 0.104 0.452 253 T N 8.391 122.913 114.554 -0.054 0.000 2.867 253 T HA -0.193 nan 4.350 nan 0.000 0.268 253 T C 1.436 176.225 174.700 0.150 0.000 1.057 253 T CA 3.150 65.371 62.100 0.201 0.000 1.136 253 T CB -0.310 68.763 68.868 0.343 0.000 0.874 253 T HN 0.265 8.517 8.240 0.020 0.000 0.466 254 Q N 1.451 121.321 119.800 0.116 0.000 2.028 254 Q HA -0.521 nan 4.340 nan 0.000 0.213 254 Q C 1.678 177.727 176.000 0.081 0.000 1.017 254 Q CA 3.497 59.404 55.803 0.172 0.000 0.875 254 Q CB -0.480 28.285 28.738 0.044 0.000 0.962 254 Q HN 0.147 8.417 8.270 0.043 0.025 0.413 255 Q N -2.331 117.352 119.800 -0.195 0.000 2.515 255 Q HA -0.239 nan 4.340 nan 0.000 0.215 255 Q C 1.351 177.249 176.000 -0.171 0.000 0.983 255 Q CA 2.067 57.738 55.803 -0.220 0.000 0.905 255 Q CB -0.686 27.868 28.738 -0.307 0.000 0.961 255 Q HN 0.354 8.447 8.270 -0.294 0.000 0.503 256 Y N -4.029 116.299 120.300 0.048 0.000 2.476 256 Y HA 0.038 nan 4.550 nan 0.000 0.283 256 Y C 0.920 176.884 175.900 0.106 0.000 1.109 256 Y CA 1.159 59.223 58.100 -0.060 0.000 1.246 256 Y CB 0.035 38.188 38.460 -0.511 0.000 1.068 256 Y HN -0.357 7.743 8.280 -0.168 0.079 0.552 257 W N -0.285 121.152 121.300 0.227 0.000 2.292 257 W HA -0.487 nan 4.660 nan 0.000 0.330 257 W C 3.002 179.640 176.519 0.199 0.000 1.264 257 W CA 4.280 61.741 57.345 0.194 0.000 1.235 257 W CB -0.556 28.977 29.460 0.121 0.000 1.164 257 W HN -0.524 7.887 8.180 0.384 0.000 0.461 258 G N -5.139 103.902 108.800 0.403 0.000 2.501 258 G HA2 -0.273 nan 3.960 nan 0.000 0.220 258 G HA3 -0.273 nan 3.960 nan 0.000 0.220 258 G C 0.361 175.393 174.900 0.220 0.000 1.114 258 G CA 1.263 46.520 45.100 0.261 0.000 0.757 258 G HN 0.409 8.936 8.290 0.396 0.000 0.559 259 R N -2.335 118.345 120.500 0.300 0.000 2.225 259 R HA 0.163 nan 4.340 nan 0.000 0.194 259 R C -0.257 176.081 176.300 0.063 0.000 0.957 259 R CA 0.579 56.797 56.100 0.197 0.000 1.042 259 R CB 1.235 31.703 30.300 0.280 0.000 1.004 259 R HN -0.446 7.899 8.270 0.401 0.167 0.509 260 F N 0.000 119.986 119.950 0.060 0.000 2.286 260 F HA 0.000 nan 4.527 nan 0.000 0.279 260 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 260 F CB 0.000 38.960 39.000 -0.066 0.000 1.145 260 F HN 0.000 8.555 8.300 0.584 0.096 0.574