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_B 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 0.000 176.826 176.870 -0.074 0.000 1.165 1 L CA 0.000 54.681 54.840 -0.265 0.000 0.813 1 L CB 0.000 41.909 42.059 -0.250 0.000 0.961 2 P HA 0.124 nan 4.420 nan 0.000 0.274 2 P C 0.072 177.539 177.300 0.277 0.000 1.256 2 P CA -0.798 62.387 63.100 0.142 0.000 0.795 2 P CB 1.623 33.435 31.700 0.186 0.000 1.038 3 E N -0.540 119.769 120.200 0.182 0.000 2.106 3 E HA -0.264 nan 4.350 nan 0.000 0.192 3 E C -1.541 175.222 176.600 0.271 0.000 0.984 3 E CA 1.640 58.152 56.400 0.186 0.000 0.806 3 E CB 0.307 30.055 29.700 0.080 0.000 0.750 3 E HN 0.422 8.850 8.360 0.114 0.000 0.458 4 S N -1.751 114.008 115.700 0.097 0.000 2.541 4 S HA 0.134 nan 4.470 nan 0.000 0.280 4 S C -1.653 172.721 174.600 -0.376 0.000 1.112 4 S CA -1.047 57.038 58.200 -0.192 0.000 0.925 4 S CB 2.831 65.963 63.200 -0.113 0.000 1.067 4 S HN -0.526 7.838 8.310 0.089 0.000 0.479 5 F N 2.543 121.844 119.950 -1.082 0.000 2.626 5 F HA 0.205 nan 4.527 nan 0.000 0.311 5 F C -2.177 173.234 175.800 -0.648 0.000 1.088 5 F CA -0.491 56.938 58.000 -0.952 0.000 0.949 5 F CB 3.610 41.633 39.000 -1.627 0.000 1.322 5 F HN 0.342 8.004 8.300 -1.063 0.000 0.461 6 D N 3.756 123.534 120.400 -1.036 0.000 2.318 6 D HA 0.155 nan 4.640 nan 0.000 0.233 6 D C -0.344 175.444 176.300 -0.853 0.000 1.348 6 D CA -0.408 53.205 54.000 -0.645 0.000 0.983 6 D CB 0.826 41.378 40.800 -0.413 0.000 1.416 6 D HN 0.041 7.368 8.370 -1.738 0.000 0.558 7 A N 6.617 129.111 122.820 -0.544 0.000 1.971 7 A HA -0.474 nan 4.320 nan 0.000 0.222 7 A C 1.291 178.816 177.584 -0.098 0.000 1.182 7 A CA 3.349 55.296 52.037 -0.149 0.000 0.649 7 A CB -0.024 19.235 19.000 0.432 0.000 0.818 7 A HN 0.603 8.616 8.150 -0.228 0.000 0.458 8 R N -3.217 117.206 120.500 -0.129 0.000 2.083 8 R HA -0.378 nan 4.340 nan 0.000 0.237 8 R C 2.111 178.306 176.300 -0.175 0.000 1.137 8 R CA 3.464 59.508 56.100 -0.093 0.000 0.951 8 R CB -0.262 29.968 30.300 -0.117 0.000 0.851 8 R HN -0.381 7.989 8.270 -0.150 -0.190 0.434 9 E N -2.781 117.234 120.200 -0.307 0.000 2.072 9 E HA -0.187 nan 4.350 nan 0.000 0.190 9 E C 2.344 178.706 176.600 -0.396 0.000 0.982 9 E CA 1.950 58.165 56.400 -0.309 0.000 0.803 9 E CB 0.159 29.661 29.700 -0.329 0.000 0.755 9 E HN -0.445 7.693 8.360 -0.369 0.000 0.453 10 Q N 0.080 119.480 119.800 -0.667 0.000 2.135 10 Q HA -0.229 nan 4.340 nan 0.000 0.204 10 Q C 1.131 176.608 176.000 -0.871 0.000 0.981 10 Q CA 2.340 57.567 55.803 -0.960 0.000 0.856 10 Q CB 0.396 28.129 28.738 -1.674 0.000 0.902 10 Q HN -0.625 7.177 8.270 -0.779 0.000 0.425 11 W N -0.901 120.309 121.300 -0.149 0.000 1.602 11 W HA 0.351 nan 4.660 nan 0.000 0.294 11 W C 0.683 177.151 176.519 -0.086 0.000 0.838 11 W CA -1.738 55.549 57.345 -0.098 0.000 2.320 11 W CB -0.419 28.993 29.460 -0.079 0.000 2.318 11 W HN 0.276 8.331 8.180 -0.208 0.000 0.467 12 S N 3.697 119.417 115.700 0.033 0.000 2.420 12 S HA -0.382 nan 4.470 nan 0.000 0.237 12 S C 1.477 176.101 174.600 0.039 0.000 1.023 12 S CA 2.904 61.112 58.200 0.013 0.000 0.991 12 S CB -0.887 62.293 63.200 -0.033 0.000 0.792 12 S HN 0.484 8.765 8.310 -0.049 0.000 0.488 13 N N 0.791 119.526 118.700 0.059 0.000 2.609 13 N HA -0.125 nan 4.740 nan 0.000 0.190 13 N C -0.575 174.958 175.510 0.038 0.000 1.157 13 N CA 0.950 54.026 53.050 0.044 0.000 0.918 13 N CB -0.678 37.837 38.487 0.047 0.000 0.978 13 N HN -0.165 8.228 8.380 0.076 0.032 0.448 14 c N 2.884 121.520 118.600 0.060 0.000 2.242 14 c HA 0.407 nan 4.570 nan 0.000 0.317 14 c C -0.534 173.574 174.090 0.030 0.000 1.087 14 c CA -1.950 54.396 56.329 0.028 0.000 1.535 14 c CB -1.570 40.954 42.510 0.023 0.000 1.893 14 c HN 0.097 8.174 8.230 0.097 0.211 0.426 15 P HA -0.246 nan 4.420 nan 0.000 0.216 15 P C 0.681 177.996 177.300 0.025 0.000 1.153 15 P CA 2.401 65.513 63.100 0.020 0.000 0.858 15 P CB -0.147 31.559 31.700 0.010 0.000 0.789 16 T N -1.463 113.092 114.554 0.000 0.000 2.685 16 T HA -0.267 nan 4.350 nan 0.000 0.268 16 T C 1.979 176.695 174.700 0.027 0.000 1.034 16 T CA 2.708 64.802 62.100 -0.009 0.000 1.149 16 T CB -0.769 68.066 68.868 -0.054 0.000 0.860 16 T HN -0.000 8.230 8.240 -0.016 0.000 0.449 17 I N 1.229 121.828 120.570 0.049 0.000 3.102 17 I HA -0.311 nan 4.170 nan 0.000 0.278 17 I C 0.129 176.348 176.117 0.169 0.000 1.316 17 I CA 1.813 63.174 61.300 0.102 0.000 1.425 17 I CB -0.988 37.089 38.000 0.129 0.000 1.073 17 I HN 0.034 8.252 8.210 0.035 0.013 0.503 18 A N -3.450 119.467 122.820 0.162 0.000 2.498 18 A HA 0.209 nan 4.320 nan 0.000 0.238 18 A C -0.979 176.747 177.584 0.237 0.000 1.225 18 A CA -0.418 51.782 52.037 0.273 0.000 0.978 18 A CB 1.253 20.346 19.000 0.155 0.000 1.142 18 A HN -0.188 7.910 8.150 0.105 0.115 0.552 19 Q N 0.256 120.123 119.800 0.111 0.000 2.392 19 Q HA -0.002 nan 4.340 nan 0.000 0.262 19 Q C -1.271 174.728 176.000 -0.002 0.000 1.003 19 Q CA 0.664 56.498 55.803 0.052 0.000 0.888 19 Q CB 0.945 29.691 28.738 0.014 0.000 1.260 19 Q HN -0.074 8.108 8.270 0.089 0.141 0.435 20 I N 1.402 121.957 120.570 -0.025 0.000 2.439 20 I HA 0.195 nan 4.170 nan 0.000 0.285 20 I C 0.381 176.470 176.117 -0.045 0.000 1.021 20 I CA -1.595 59.646 61.300 -0.098 0.000 1.091 20 I CB 1.336 39.263 38.000 -0.120 0.000 1.242 20 I HN 0.041 8.256 8.210 0.008 0.000 0.439 21 R N 7.024 127.498 120.500 -0.043 0.000 2.531 21 R HA 0.114 nan 4.340 nan 0.000 0.260 21 R C -1.628 174.608 176.300 -0.106 0.000 1.144 21 R CA -0.879 55.222 56.100 0.002 0.000 1.171 21 R CB 1.405 31.817 30.300 0.187 0.000 1.199 21 R HN -0.167 8.063 8.270 -0.067 0.000 0.594 22 D N -2.592 117.711 120.400 -0.161 0.000 2.788 22 D HA 0.204 nan 4.640 nan 0.000 0.247 22 D C 0.957 176.944 176.300 -0.520 0.000 1.236 22 D CA -1.208 52.657 54.000 -0.225 0.000 0.898 22 D CB 1.799 42.574 40.800 -0.041 0.000 1.401 22 D HN 0.189 8.533 8.370 -0.042 0.000 0.549 23 Q N 4.941 124.322 119.800 -0.699 0.000 2.425 23 Q HA -0.002 nan 4.340 nan 0.000 0.204 23 Q C 1.078 177.062 176.000 -0.027 0.000 0.933 23 Q CA -0.155 55.190 55.803 -0.763 0.000 0.939 23 Q CB 0.785 29.078 28.738 -0.741 0.000 1.044 23 Q HN 0.110 8.106 8.270 -0.457 0.000 0.513 24 G N 2.678 111.477 108.800 -0.001 0.000 2.564 24 G HA2 -0.485 nan 3.960 nan 0.000 0.273 24 G HA3 -0.485 nan 3.960 nan 0.000 0.273 24 G C -0.962 173.935 174.900 -0.006 0.000 1.242 24 G CA 0.780 45.898 45.100 0.030 0.000 0.951 24 G HN -0.043 8.448 8.290 -0.061 -0.238 0.564 25 S N 2.995 118.686 115.700 -0.015 0.000 2.667 25 S HA 0.056 nan 4.470 nan 0.000 0.251 25 S C -0.557 174.041 174.600 -0.003 0.000 1.075 25 S CA -0.252 57.928 58.200 -0.033 0.000 1.130 25 S CB -0.267 62.906 63.200 -0.045 0.000 0.795 25 S HN -0.187 8.109 8.310 -0.024 0.000 0.462 26 c N 1.169 119.794 118.600 0.042 0.000 2.455 26 c HA 0.479 nan 4.570 nan 0.000 0.320 26 c C 0.052 174.205 174.090 0.105 0.000 1.226 26 c CA -1.140 55.244 56.329 0.093 0.000 1.569 26 c CB 2.761 45.378 42.510 0.178 0.000 2.200 26 c HN -0.327 7.813 8.230 0.047 0.118 0.491 27 G N 6.258 115.133 108.800 0.125 0.000 3.353 27 G HA2 0.039 nan 3.960 nan 0.000 0.247 27 G HA3 0.039 nan 3.960 nan 0.000 0.247 27 G C -0.896 174.170 174.900 0.277 0.000 1.025 27 G CA 0.108 45.306 45.100 0.163 0.000 1.863 27 G HN 0.538 8.812 8.290 0.115 0.086 0.635 28 S N -0.103 115.695 115.700 0.163 0.000 2.577 28 S HA 0.104 nan 4.470 nan 0.000 0.219 28 S C 1.279 175.749 174.600 -0.217 0.000 0.962 28 S CA 1.349 59.516 58.200 -0.055 0.000 0.921 28 S CB 0.459 63.743 63.200 0.140 0.000 0.789 28 S HN 0.078 8.362 8.310 0.133 0.106 0.497 29 S N 3.542 119.243 115.700 0.003 0.000 2.387 29 S HA -0.254 nan 4.470 nan 0.000 0.230 29 S C 1.430 175.998 174.600 -0.053 0.000 1.035 29 S CA 2.831 61.045 58.200 0.023 0.000 1.014 29 S CB -1.259 62.070 63.200 0.215 0.000 0.836 29 S HN 0.550 8.873 8.310 0.111 0.054 0.466 30 W N 0.267 121.614 121.300 0.078 0.000 2.325 30 W HA -0.279 nan 4.660 nan 0.000 0.299 30 W C 1.009 177.540 176.519 0.021 0.000 1.215 30 W CA 2.034 59.404 57.345 0.040 0.000 1.244 30 W CB -1.337 28.131 29.460 0.014 0.000 1.140 30 W HN -0.497 7.793 8.180 0.203 0.011 0.523 31 A N 0.997 123.076 122.820 -1.235 0.000 1.874 31 A HA -0.193 nan 4.320 nan 0.000 0.214 31 A C 1.819 179.023 177.584 -0.632 0.000 1.189 31 A CA 2.409 53.724 52.037 -1.204 0.000 0.615 31 A CB -1.315 16.704 19.000 -1.635 0.000 0.830 31 A HN -0.115 6.857 8.150 -1.731 0.139 0.443 32 F N -1.152 118.460 119.950 -0.564 0.000 2.095 32 F HA -0.422 nan 4.527 nan 0.000 0.298 32 F C 2.294 177.901 175.800 -0.320 0.000 1.104 32 F CA 3.829 61.580 58.000 -0.415 0.000 1.232 32 F CB -0.331 38.451 39.000 -0.362 0.000 0.987 32 F HN -0.043 8.127 8.300 -0.112 0.064 0.475 33 G N -1.598 107.162 108.800 -0.068 0.000 2.450 33 G HA2 -0.438 nan 3.960 nan 0.000 0.220 33 G HA3 -0.438 nan 3.960 nan 0.000 0.220 33 G C 0.548 175.406 174.900 -0.070 0.000 1.130 33 G CA 2.439 47.502 45.100 -0.062 0.000 0.760 33 G HN 0.304 8.562 8.290 -0.053 0.000 0.557 34 A N 2.386 125.101 122.820 -0.174 0.000 1.826 34 A HA -0.125 nan 4.320 nan 0.000 0.214 34 A C 2.268 179.474 177.584 -0.630 0.000 1.212 34 A CA 2.754 54.536 52.037 -0.425 0.000 0.605 34 A CB -0.995 17.651 19.000 -0.590 0.000 0.861 34 A HN 0.167 8.112 8.150 -0.192 0.091 0.447 35 V N -4.132 115.410 119.914 -0.619 0.000 2.546 35 V HA -0.508 nan 4.120 nan 0.000 0.254 35 V C 1.929 177.748 176.094 -0.457 0.000 1.076 35 V CA 3.284 65.218 62.300 -0.611 0.000 1.087 35 V CB -1.579 29.892 31.823 -0.587 0.000 0.674 35 V HN -0.234 7.604 8.190 -0.588 0.000 0.470 36 E N -0.209 119.792 120.200 -0.331 0.000 2.028 36 E HA -0.243 nan 4.350 nan 0.000 0.191 36 E C 2.813 179.308 176.600 -0.174 0.000 0.988 36 E CA 2.911 59.186 56.400 -0.207 0.000 0.799 36 E CB -0.406 29.221 29.700 -0.122 0.000 0.755 36 E HN 0.409 8.547 8.360 -0.323 0.028 0.447 37 A N 0.420 123.159 122.820 -0.134 0.000 1.877 37 A HA -0.198 nan 4.320 nan 0.000 0.216 37 A C 2.359 179.866 177.584 -0.129 0.000 1.186 37 A CA 2.468 54.490 52.037 -0.025 0.000 0.620 37 A CB -0.442 18.681 19.000 0.206 0.000 0.822 37 A HN -0.162 7.906 8.150 -0.137 0.000 0.443 38 M N -2.092 117.263 119.600 -0.409 0.000 2.080 38 M HA -0.350 nan 4.480 nan 0.000 0.260 38 M C 0.825 176.898 176.300 -0.378 0.000 1.068 38 M CA 4.178 59.098 55.300 -0.632 0.000 1.109 38 M CB -0.331 31.548 32.600 -1.202 0.000 1.342 38 M HN 0.408 8.381 8.290 -0.529 0.000 0.405 39 S N -1.630 113.864 115.700 -0.343 0.000 2.359 39 S HA -0.244 nan 4.470 nan 0.000 0.224 39 S C 1.639 176.129 174.600 -0.183 0.000 1.035 39 S CA 3.580 61.624 58.200 -0.260 0.000 1.018 39 S CB -0.433 62.627 63.200 -0.235 0.000 0.876 39 S HN -0.395 7.687 8.310 -0.380 0.000 0.448 40 D N 1.328 121.641 120.400 -0.146 0.000 2.106 40 D HA -0.173 nan 4.640 nan 0.000 0.191 40 D C 0.689 176.903 176.300 -0.143 0.000 0.997 40 D CA 2.994 56.923 54.000 -0.118 0.000 0.834 40 D CB -0.287 40.469 40.800 -0.073 0.000 0.956 40 D HN -0.194 8.085 8.370 -0.152 0.000 0.448 41 R N -1.142 119.317 120.500 -0.068 0.000 2.081 41 R HA -0.253 nan 4.340 nan 0.000 0.235 41 R C 2.478 178.840 176.300 0.104 0.000 1.131 41 R CA 2.356 58.504 56.100 0.081 0.000 0.960 41 R CB -0.201 30.241 30.300 0.236 0.000 0.856 41 R HN -0.579 7.653 8.270 -0.063 0.000 0.436 42 I N -1.504 119.076 120.570 0.017 0.000 2.194 42 I HA -0.463 nan 4.170 nan 0.000 0.246 42 I C 1.676 177.710 176.117 -0.139 0.000 1.093 42 I CA 3.875 65.158 61.300 -0.028 0.000 1.355 42 I CB -0.609 37.312 38.000 -0.131 0.000 1.046 42 I HN 0.246 8.434 8.210 -0.036 0.000 0.413 43 c N -0.176 118.322 118.600 -0.169 0.000 2.496 43 c HA -0.283 nan 4.570 nan 0.000 0.281 43 c C 2.186 176.154 174.090 -0.202 0.000 1.250 43 c CA 3.120 59.336 56.329 -0.188 0.000 1.717 43 c CB -1.667 40.749 42.510 -0.156 0.000 2.082 43 c HN -0.441 7.688 8.230 -0.157 0.007 0.472 44 I N -0.053 120.329 120.570 -0.314 0.000 2.113 44 I HA -0.575 nan 4.170 nan 0.000 0.242 44 I C 1.918 177.793 176.117 -0.403 0.000 1.064 44 I CA 4.422 65.387 61.300 -0.559 0.000 1.320 44 I CB -0.574 36.816 38.000 -1.018 0.000 1.028 44 I HN 0.129 8.155 8.210 -0.307 0.000 0.406 45 H N -3.265 115.708 119.070 -0.161 0.000 2.563 45 H HA -0.028 nan 4.556 nan 0.000 0.272 45 H C 0.326 175.633 175.328 -0.034 0.000 1.005 45 H CA 1.645 57.667 56.048 -0.044 0.000 1.171 45 H CB -0.949 28.835 29.762 0.037 0.000 1.351 45 H HN 0.172 8.296 8.280 -0.070 0.113 0.602 46 T N -5.748 108.781 114.554 -0.042 0.000 3.337 46 T HA 0.096 nan 4.350 nan 0.000 0.299 46 T C -0.127 174.502 174.700 -0.118 0.000 0.998 46 T CA -0.838 61.191 62.100 -0.120 0.000 0.948 46 T CB 0.737 69.443 68.868 -0.270 0.000 1.170 46 T HN -0.028 7.954 8.240 -0.097 0.201 0.508 47 N N 0.614 119.272 118.700 -0.070 0.000 2.710 47 N HA -0.409 nan 4.740 nan 0.000 0.249 47 N C 0.055 175.543 175.510 -0.036 0.000 1.059 47 N CA 0.750 53.783 53.050 -0.027 0.000 0.720 47 N CB -1.680 36.811 38.487 0.006 0.000 0.983 47 N HN 0.246 8.513 8.380 -0.071 0.070 0.544 48 G N -6.089 102.667 108.800 -0.073 0.000 2.160 48 G HA2 -0.413 nan 3.960 nan 0.000 0.251 48 G HA3 -0.413 nan 3.960 nan 0.000 0.251 48 G C 0.338 175.199 174.900 -0.066 0.000 1.008 48 G CA 0.623 45.686 45.100 -0.062 0.000 0.724 48 G HN 0.223 8.426 8.290 -0.108 0.022 0.514 49 R N -1.494 118.940 120.500 -0.109 0.000 2.189 49 R HA 0.030 nan 4.340 nan 0.000 0.203 49 R C 0.442 176.679 176.300 -0.105 0.000 1.012 49 R CA 0.220 56.273 56.100 -0.078 0.000 1.015 49 R CB 0.638 30.869 30.300 -0.116 0.000 0.938 49 R HN 0.069 8.099 8.270 -0.146 0.153 0.472 50 V N 1.326 121.052 119.914 -0.313 0.000 2.378 50 V HA 0.190 nan 4.120 nan 0.000 0.288 50 V C -1.675 174.212 176.094 -0.345 0.000 1.016 50 V CA -0.566 61.412 62.300 -0.536 0.000 0.840 50 V CB 0.631 31.740 31.823 -1.189 0.000 0.994 50 V HN -0.488 7.519 8.190 -0.305 0.000 0.431 51 N N 6.567 125.157 118.700 -0.184 0.000 2.577 51 N HA 0.155 nan 4.740 nan 0.000 0.275 51 N C -2.140 173.306 175.510 -0.106 0.000 1.091 51 N CA -0.041 52.926 53.050 -0.139 0.000 0.843 51 N CB 2.289 40.734 38.487 -0.070 0.000 1.295 51 N HN 0.042 8.379 8.380 -0.071 0.000 0.530 52 V N -1.678 118.128 119.914 -0.179 0.000 3.102 52 V HA 0.440 nan 4.120 nan 0.000 0.312 52 V C -1.007 174.968 176.094 -0.198 0.000 1.135 52 V CA -1.968 60.233 62.300 -0.164 0.000 1.022 52 V CB 2.931 34.602 31.823 -0.253 0.000 1.056 52 V HN 0.107 8.153 8.190 -0.240 0.000 0.436 53 E N 2.360 122.461 120.200 -0.165 0.000 2.073 53 E HA 0.363 nan 4.350 nan 0.000 0.269 53 E C -1.385 175.080 176.600 -0.225 0.000 0.917 53 E CA -1.026 55.266 56.400 -0.180 0.000 0.757 53 E CB 1.639 31.262 29.700 -0.128 0.000 1.111 53 E HN 0.286 8.575 8.360 -0.119 0.000 0.410 54 V N 5.373 125.111 119.914 -0.293 0.000 2.655 54 V HA -0.036 nan 4.120 nan 0.000 0.300 54 V C -0.017 175.899 176.094 -0.296 0.000 1.044 54 V CA -0.219 61.894 62.300 -0.311 0.000 1.095 54 V CB 0.264 31.842 31.823 -0.409 0.000 0.952 54 V HN 0.464 8.470 8.190 -0.307 0.000 0.485 55 S N 6.092 121.649 115.700 -0.239 0.000 2.498 55 S HA -0.014 nan 4.470 nan 0.000 0.281 55 S C 0.427 174.833 174.600 -0.322 0.000 1.265 55 S CA 0.221 58.285 58.200 -0.227 0.000 1.071 55 S CB 1.243 64.363 63.200 -0.134 0.000 0.894 55 S HN 0.290 8.385 8.310 -0.193 0.099 0.491 56 A N 8.264 130.822 122.820 -0.437 0.000 1.970 56 A HA -0.033 nan 4.320 nan 0.000 0.216 56 A C 1.804 179.185 177.584 -0.340 0.000 1.170 56 A CA 2.737 54.360 52.037 -0.690 0.000 0.645 56 A CB -0.392 17.756 19.000 -1.421 0.000 0.816 56 A HN 0.733 8.650 8.150 -0.390 0.000 0.447 57 E N -0.469 119.680 120.200 -0.086 0.000 2.012 57 E HA -0.350 nan 4.350 nan 0.000 0.197 57 E C 1.739 178.333 176.600 -0.010 0.000 1.007 57 E CA 2.900 59.331 56.400 0.052 0.000 0.816 57 E CB -0.396 29.342 29.700 0.064 0.000 0.762 57 E HN -0.464 7.814 8.360 -0.099 0.022 0.451 58 D N -0.578 119.813 120.400 -0.015 0.000 2.133 58 D HA -0.352 nan 4.640 nan 0.000 0.192 58 D C 2.420 178.697 176.300 -0.037 0.000 1.001 58 D CA 3.116 57.140 54.000 0.039 0.000 0.844 58 D CB -0.456 40.382 40.800 0.063 0.000 0.944 58 D HN -0.006 8.345 8.370 -0.032 0.000 0.447 59 L N 0.025 121.164 121.223 -0.141 0.000 2.056 59 L HA -0.154 nan 4.340 nan 0.000 0.207 59 L C 2.081 178.899 176.870 -0.087 0.000 1.078 59 L CA 3.140 57.848 54.840 -0.219 0.000 0.749 59 L CB -0.210 41.669 42.059 -0.300 0.000 0.901 59 L HN -0.003 8.123 8.230 -0.173 0.000 0.433 60 L N -2.565 118.603 121.223 -0.092 0.000 2.131 60 L HA -0.246 nan 4.340 nan 0.000 0.210 60 L C 1.736 178.687 176.870 0.135 0.000 1.092 60 L CA 2.838 57.724 54.840 0.077 0.000 0.759 60 L CB -0.739 41.356 42.059 0.059 0.000 0.903 60 L HN 0.300 8.431 8.230 -0.166 0.000 0.435 61 T N -4.790 109.795 114.554 0.051 0.000 3.034 61 T HA 0.029 nan 4.350 nan 0.000 0.248 61 T C 1.984 176.698 174.700 0.024 0.000 1.040 61 T CA 2.245 64.371 62.100 0.043 0.000 1.107 61 T CB 0.482 69.367 68.868 0.028 0.000 0.932 61 T HN -0.014 8.216 8.240 0.017 0.021 0.474 62 c N 2.065 120.664 118.600 -0.001 0.000 2.634 62 c HA 0.308 nan 4.570 nan 0.000 0.268 62 c C 0.369 174.409 174.090 -0.083 0.000 1.322 62 c CA 1.527 57.871 56.329 0.025 0.000 1.737 62 c CB -1.745 40.863 42.510 0.163 0.000 1.976 62 c HN 0.161 8.276 8.230 -0.018 0.105 0.547 63 c N 0.551 118.921 118.600 -0.383 0.000 2.422 63 c HA -0.138 nan 4.570 nan 0.000 0.279 63 c C 0.334 174.392 174.090 -0.055 0.000 1.305 63 c CA 1.892 57.871 56.329 -0.583 0.000 1.757 63 c CB -0.625 41.561 42.510 -0.541 0.000 1.962 63 c HN -0.436 7.614 8.230 -0.300 0.000 0.499 64 G N -1.562 107.226 108.800 -0.019 0.000 2.512 64 G HA2 -0.404 nan 3.960 nan 0.000 0.254 64 G HA3 -0.404 nan 3.960 nan 0.000 0.254 64 G C 0.274 175.175 174.900 0.002 0.000 1.199 64 G CA 0.932 46.048 45.100 0.026 0.000 0.941 64 G HN -0.421 7.830 8.290 -0.036 0.017 0.569 65 I N 0.988 121.572 120.570 0.024 0.000 2.676 65 I HA -0.137 nan 4.170 nan 0.000 0.259 65 I C 0.365 176.495 176.117 0.022 0.000 1.194 65 I CA 0.038 61.346 61.300 0.013 0.000 1.473 65 I CB -0.193 37.822 38.000 0.025 0.000 1.096 65 I HN 0.255 8.492 8.210 0.044 0.000 0.443 66 Q N -0.751 119.082 119.800 0.056 0.000 2.197 66 Q HA -0.226 nan 4.340 nan 0.000 0.207 66 Q C 0.137 176.170 176.000 0.056 0.000 0.984 66 Q CA 2.298 58.151 55.803 0.083 0.000 0.869 66 Q CB 0.095 28.937 28.738 0.174 0.000 0.906 66 Q HN -0.181 8.102 8.270 0.077 0.033 0.426 67 c N -4.516 114.064 118.600 -0.034 0.000 2.558 67 c HA 0.273 nan 4.570 nan 0.000 0.288 67 c C -0.585 173.319 174.090 -0.310 0.000 1.338 67 c CA 0.384 56.600 56.329 -0.188 0.000 1.760 67 c CB 1.823 44.080 42.510 -0.421 0.000 2.159 67 c HN -0.486 7.692 8.230 -0.050 0.022 0.518 68 G N 0.148 108.788 108.800 -0.266 0.000 2.384 68 G HA2 -0.150 nan 3.960 nan 0.000 0.113 68 G HA3 -0.150 nan 3.960 nan 0.000 0.113 68 G C -2.077 172.683 174.900 -0.234 0.000 1.224 68 G CA 0.095 45.025 45.100 -0.284 0.000 1.126 68 G HN -0.780 7.400 8.290 -0.185 0.000 0.461 69 D N 3.704 123.945 120.400 -0.264 0.000 2.795 69 D HA 0.430 nan 4.640 nan 0.000 0.335 69 D C 0.708 176.986 176.300 -0.037 0.000 1.262 69 D CA -1.783 52.146 54.000 -0.117 0.000 0.885 69 D CB -0.197 40.551 40.800 -0.085 0.000 1.047 69 D HN -0.276 7.862 8.370 -0.386 0.000 0.500 70 G N 1.376 110.193 108.800 0.028 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 1.115 176.235 174.900 0.366 0.000 1.169 70 G CA 2.057 47.321 45.100 0.273 0.000 0.933 70 G HN -0.221 8.037 8.290 -0.053 0.000 0.587 71 c N 4.223 122.960 118.600 0.227 0.000 2.449 71 c HA -0.176 nan 4.570 nan 0.000 0.283 71 c C 2.126 176.299 174.090 0.139 0.000 1.453 71 c CA 2.141 58.585 56.329 0.192 0.000 1.779 71 c CB -1.739 40.839 42.510 0.112 0.000 1.779 71 c HN 0.201 8.530 8.230 0.164 0.000 0.546 72 N N -0.972 117.783 118.700 0.092 0.000 2.322 72 N HA -0.024 nan 4.740 nan 0.000 0.194 72 N C -0.492 175.019 175.510 0.002 0.000 1.126 72 N CA -0.041 53.027 53.050 0.029 0.000 0.845 72 N CB 0.139 38.620 38.487 -0.009 0.000 0.976 72 N HN 0.254 8.519 8.380 0.089 0.169 0.475 73 G N -2.606 106.231 108.800 0.062 0.000 2.770 73 G HA2 -0.195 nan 3.960 nan 0.000 0.686 73 G HA3 -0.195 nan 3.960 nan 0.000 0.686 73 G C -2.425 172.218 174.900 -0.428 0.000 1.180 73 G CA -0.136 44.955 45.100 -0.016 0.000 0.767 73 G HN -0.514 7.807 8.290 0.185 0.079 0.646 74 G N -0.604 107.686 108.800 -0.849 0.000 2.921 74 G HA2 0.892 nan 3.960 nan 0.000 0.291 74 G HA3 0.892 nan 3.960 nan 0.000 0.291 74 G C -2.737 171.621 174.900 -0.904 0.000 1.370 74 G CA -1.464 42.777 45.100 -1.432 0.000 0.847 74 G HN -0.424 7.654 8.290 -0.353 0.000 0.532 75 Y N -3.626 116.410 120.300 -0.439 0.000 2.328 75 Y HA 0.264 nan 4.550 nan 0.000 0.337 75 Y C -1.431 174.529 175.900 0.100 0.000 0.966 75 Y CA -2.578 55.468 58.100 -0.090 0.000 1.136 75 Y CB 0.497 38.911 38.460 -0.078 0.000 1.170 75 Y HN 0.452 8.250 8.280 -0.624 0.107 0.470 76 P HA -0.261 nan 4.420 nan 0.000 0.218 76 P C 0.926 178.514 177.300 0.480 0.000 1.148 76 P CA 2.838 66.205 63.100 0.445 0.000 0.822 76 P CB 0.184 32.094 31.700 0.350 0.000 0.784 77 S N -1.200 114.707 115.700 0.345 0.000 2.351 77 S HA -0.375 nan 4.470 nan 0.000 0.220 77 S C 1.934 176.731 174.600 0.328 0.000 1.035 77 S CA 3.445 61.816 58.200 0.284 0.000 1.031 77 S CB -0.690 62.599 63.200 0.149 0.000 0.928 77 S HN 0.139 8.610 8.310 0.306 0.023 0.433 78 G N 0.490 109.448 108.800 0.262 0.000 2.469 78 G HA2 -0.322 nan 3.960 nan 0.000 0.219 78 G HA3 -0.322 nan 3.960 nan 0.000 0.219 78 G C 0.625 175.719 174.900 0.323 0.000 1.150 78 G CA 1.722 46.968 45.100 0.243 0.000 0.763 78 G HN -0.375 8.060 8.290 0.242 0.000 0.561 79 A N 1.533 124.562 122.820 0.348 0.000 1.873 79 A HA -0.278 nan 4.320 nan 0.000 0.218 79 A C 1.864 179.599 177.584 0.252 0.000 1.193 79 A CA 2.746 54.963 52.037 0.301 0.000 0.629 79 A CB -0.879 18.281 19.000 0.267 0.000 0.826 79 A HN -0.633 7.728 8.150 0.366 0.008 0.447 80 W N -3.056 118.400 121.300 0.259 0.000 2.358 80 W HA -0.366 nan 4.660 nan 0.000 0.303 80 W C 2.263 178.979 176.519 0.327 0.000 1.208 80 W CA 4.202 61.723 57.345 0.294 0.000 1.274 80 W CB -0.217 29.353 29.460 0.184 0.000 1.138 80 W HN -0.617 7.889 8.180 0.543 0.000 0.515 81 N N -0.590 118.392 118.700 0.470 0.000 2.381 81 N HA -0.350 nan 4.740 nan 0.000 0.182 81 N C 2.057 177.748 175.510 0.302 0.000 1.025 81 N CA 3.025 56.269 53.050 0.323 0.000 0.888 81 N CB 0.185 38.817 38.487 0.241 0.000 0.965 81 N HN -0.236 8.354 8.380 0.464 0.068 0.438 82 F N 2.320 122.401 119.950 0.218 0.000 2.149 82 F HA -0.229 nan 4.527 nan 0.000 0.294 82 F C 1.017 176.949 175.800 0.220 0.000 1.095 82 F CA 3.464 61.575 58.000 0.185 0.000 1.276 82 F CB 0.393 39.494 39.000 0.169 0.000 1.023 82 F HN -0.164 8.277 8.300 0.508 0.164 0.480 83 W N -0.182 121.267 121.300 0.248 0.000 2.313 83 W HA -0.483 nan 4.660 nan 0.000 0.293 83 W C 1.813 178.381 176.519 0.082 0.000 1.216 83 W CA 3.432 60.836 57.345 0.099 0.000 1.223 83 W CB -0.304 29.145 29.460 -0.017 0.000 1.138 83 W HN 0.066 8.613 8.180 0.611 0.000 0.535 84 T N -0.110 114.474 114.554 0.050 0.000 2.698 84 T HA -0.294 nan 4.350 nan 0.000 0.260 84 T C 1.722 176.388 174.700 -0.056 0.000 1.044 84 T CA 3.189 65.221 62.100 -0.113 0.000 1.149 84 T CB -0.461 68.390 68.868 -0.029 0.000 0.864 84 T HN -0.706 7.646 8.240 0.224 0.022 0.419 85 R N 0.439 120.896 120.500 -0.071 0.000 2.062 85 R HA -0.171 nan 4.340 nan 0.000 0.231 85 R C 2.122 178.342 176.300 -0.133 0.000 1.136 85 R CA 2.717 58.743 56.100 -0.124 0.000 0.948 85 R CB 0.514 30.729 30.300 -0.141 0.000 0.845 85 R HN -0.585 7.662 8.270 -0.039 0.000 0.430 86 K N -5.213 114.983 120.400 -0.341 0.000 2.380 86 K HA 0.073 nan 4.320 nan 0.000 0.198 86 K C -0.057 176.462 176.600 -0.137 0.000 1.070 86 K CA -0.303 55.830 56.287 -0.257 0.000 1.040 86 K CB 1.860 33.981 32.500 -0.632 0.000 0.903 86 K HN -0.195 7.706 8.250 -0.582 0.000 0.549 87 G N -0.150 108.563 108.800 -0.145 0.000 2.888 87 G HA2 -0.377 nan 3.960 nan 0.000 0.441 87 G HA3 -0.377 nan 3.960 nan 0.000 0.441 87 G C -2.062 172.819 174.900 -0.031 0.000 1.461 87 G CA -0.062 44.877 45.100 -0.268 0.000 0.897 87 G HN -0.584 7.567 8.290 -0.111 0.072 0.547 88 L N -2.330 118.886 121.223 -0.011 0.000 2.422 88 L HA 0.716 nan 4.340 nan 0.000 0.264 88 L C 0.043 176.862 176.870 -0.085 0.000 0.984 88 L CA -1.492 53.345 54.840 -0.005 0.000 0.819 88 L CB 3.632 45.699 42.059 0.013 0.000 1.330 88 L HN -0.202 8.033 8.230 0.008 0.000 0.410 89 V N -2.523 117.293 119.914 -0.162 0.000 3.441 89 V HA 0.554 nan 4.120 nan 0.000 0.300 89 V C -0.267 175.818 176.094 -0.015 0.000 1.062 89 V CA -2.571 59.665 62.300 -0.107 0.000 1.064 89 V CB 0.446 32.129 31.823 -0.235 0.000 1.197 89 V HN 0.496 8.900 8.190 -0.195 -0.331 0.451 90 S N -0.802 114.914 115.700 0.027 0.000 2.634 90 S HA 0.444 nan 4.470 nan 0.000 0.261 90 S C -0.033 174.478 174.600 -0.147 0.000 1.271 90 S CA -0.298 57.867 58.200 -0.059 0.000 0.985 90 S CB 1.199 64.400 63.200 0.001 0.000 0.968 90 S HN -0.248 8.317 8.310 0.072 -0.213 0.568 91 G N -2.257 106.448 108.800 -0.157 0.000 1.959 91 G HA2 -0.037 nan 3.960 nan 0.000 0.289 91 G HA3 -0.037 nan 3.960 nan 0.000 0.289 91 G C -2.078 172.749 174.900 -0.123 0.000 1.705 91 G CA 0.232 45.243 45.100 -0.148 0.000 0.913 91 G HN 0.083 8.286 8.290 -0.146 0.000 0.686 92 G N 1.913 110.657 108.800 -0.092 0.000 2.504 92 G HA2 0.294 nan 3.960 nan 0.000 0.257 92 G HA3 0.294 nan 3.960 nan 0.000 0.257 92 G C -0.924 173.964 174.900 -0.020 0.000 1.451 92 G CA -1.647 43.418 45.100 -0.059 0.000 1.059 92 G HN 0.378 8.519 8.290 -0.100 0.088 0.550 93 V N -1.584 118.340 119.914 0.017 0.000 3.336 93 V HA 0.031 nan 4.120 nan 0.000 0.304 93 V C -0.029 176.141 176.094 0.126 0.000 1.073 93 V CA -1.558 60.801 62.300 0.100 0.000 1.074 93 V CB 0.689 32.572 31.823 0.100 0.000 1.161 93 V HN -0.284 7.909 8.190 0.005 0.000 0.460 94 Y N 1.606 121.970 120.300 0.106 0.000 2.802 94 Y HA -0.478 nan 4.550 nan 0.000 0.333 94 Y C 0.433 176.312 175.900 -0.035 0.000 1.244 94 Y CA 1.192 59.324 58.100 0.053 0.000 1.558 94 Y CB -0.173 38.341 38.460 0.089 0.000 1.233 94 Y HN -0.060 8.457 8.280 0.394 0.000 0.547 95 N N 6.246 124.488 118.700 -0.762 0.000 2.708 95 N HA -0.430 nan 4.740 nan 0.000 0.251 95 N C -0.294 174.950 175.510 -0.442 0.000 1.123 95 N CA 1.031 53.626 53.050 -0.757 0.000 0.739 95 N CB -0.478 37.568 38.487 -0.735 0.000 1.113 95 N HN 0.681 8.617 8.380 -0.739 0.000 0.561 96 S N -0.083 115.450 115.700 -0.279 0.000 2.461 96 S HA -0.163 nan 4.470 nan 0.000 0.228 96 S C 0.692 175.277 174.600 -0.025 0.000 1.005 96 S CA 1.937 60.082 58.200 -0.092 0.000 0.942 96 S CB 0.736 63.917 63.200 -0.031 0.000 0.776 96 S HN -0.144 7.966 8.310 -0.257 0.047 0.514 97 H N -0.628 118.408 119.070 -0.055 0.000 2.958 97 H HA -0.260 nan 4.556 nan 0.000 0.274 97 H C -1.413 173.904 175.328 -0.018 0.000 1.184 97 H CA 1.265 57.291 56.048 -0.037 0.000 1.143 97 H CB -2.320 27.427 29.762 -0.025 0.000 1.297 97 H HN 0.265 8.251 8.280 -0.437 0.031 0.356 98 I N 0.381 120.966 120.570 0.024 0.000 2.331 98 I HA -0.020 nan 4.170 nan 0.000 0.292 98 I C -0.519 175.560 176.117 -0.064 0.000 0.998 98 I CA 0.049 61.356 61.300 0.013 0.000 1.267 98 I CB 0.784 38.785 38.000 0.002 0.000 1.386 98 I HN -0.764 7.384 8.210 -0.031 0.043 0.476 99 G N 5.641 114.390 108.800 -0.085 0.000 2.796 99 G HA2 -0.442 nan 3.960 nan 0.000 0.226 99 G HA3 -0.442 nan 3.960 nan 0.000 0.226 99 G C -0.240 174.217 174.900 -0.739 0.000 1.381 99 G CA -0.129 44.754 45.100 -0.361 0.000 0.867 99 G HN 0.168 8.477 8.290 0.032 0.000 0.552 100 c N 0.610 118.541 118.600 -1.115 0.000 2.429 100 c HA -0.094 nan 4.570 nan 0.000 0.277 100 c C -0.051 173.884 174.090 -0.258 0.000 1.262 100 c CA 1.536 57.369 56.329 -0.827 0.000 1.733 100 c CB 0.164 42.376 42.510 -0.496 0.000 2.010 100 c HN -0.101 7.551 8.230 -0.964 0.000 0.483 101 L N -1.863 119.256 121.223 -0.174 0.000 2.470 101 L HA 0.470 nan 4.340 nan 0.000 0.256 101 L C -2.900 173.934 176.870 -0.059 0.000 1.357 101 L CA -2.610 52.191 54.840 -0.064 0.000 0.902 101 L CB 1.749 43.818 42.059 0.017 0.000 1.121 101 L HN -0.733 7.368 8.230 -0.216 0.000 0.507 102 P HA -0.110 nan 4.420 nan 0.000 0.269 102 P C -1.443 175.890 177.300 0.055 0.000 1.217 102 P CA -0.590 62.488 63.100 -0.037 0.000 0.783 102 P CB 0.611 32.248 31.700 -0.104 0.000 0.898 103 Y N 2.115 122.398 120.300 -0.028 0.000 2.620 103 Y HA -0.267 nan 4.550 nan 0.000 0.330 103 Y C 0.740 176.715 175.900 0.125 0.000 1.186 103 Y CA 1.009 59.137 58.100 0.046 0.000 1.467 103 Y CB 1.457 39.994 38.460 0.128 0.000 1.262 103 Y HN -0.273 8.132 8.280 0.208 0.000 0.550 104 T N 2.136 116.576 114.554 -0.190 0.000 3.037 104 T HA 0.032 nan 4.350 nan 0.000 0.251 104 T C 0.380 175.010 174.700 -0.117 0.000 1.079 104 T CA 0.104 62.156 62.100 -0.079 0.000 1.067 104 T CB 0.371 69.178 68.868 -0.102 0.000 0.948 104 T HN 0.580 8.931 8.240 -0.380 -0.340 0.496 105 I N 4.481 124.700 120.570 -0.585 0.000 2.452 105 I HA 0.177 nan 4.170 nan 0.000 0.287 105 I C -1.821 174.081 176.117 -0.359 0.000 1.079 105 I CA -2.257 58.765 61.300 -0.463 0.000 1.387 105 I CB 0.153 37.798 38.000 -0.591 0.000 1.404 105 I HN -0.259 7.213 8.210 -1.229 0.000 0.522 106 P HA 0.196 nan 4.420 nan 0.000 0.271 106 P C -2.289 174.727 177.300 -0.473 0.000 1.218 106 P CA -1.804 60.720 63.100 -0.960 0.000 0.780 106 P CB -0.453 30.818 31.700 -0.715 0.000 0.901 107 P HA 0.041 nan 4.420 nan 0.000 0.274 107 P C -1.121 176.085 177.300 -0.158 0.000 1.260 107 P CA -0.302 62.686 63.100 -0.187 0.000 0.793 107 P CB 0.736 32.360 31.700 -0.126 0.000 1.048 108 c N 0.308 118.838 118.600 -0.117 0.000 2.522 108 c HA 0.207 nan 4.570 nan 0.000 0.344 108 c C -0.107 173.881 174.090 -0.171 0.000 1.104 108 c CA -0.391 55.877 56.329 -0.101 0.000 1.317 108 c CB 1.176 43.662 42.510 -0.041 0.000 1.896 108 c HN 0.492 8.650 8.230 -0.119 0.000 0.443 109 E N 9.465 129.579 120.200 -0.142 0.000 2.778 109 E HA -0.148 nan 4.350 nan 0.000 0.318 109 E C 0.681 177.160 176.600 -0.201 0.000 1.309 109 E CA 0.120 56.407 56.400 -0.187 0.000 1.419 109 E CB -1.767 27.805 29.700 -0.212 0.000 1.150 109 E HN 0.683 8.978 8.360 -0.109 0.000 0.492 110 H N -0.886 118.220 119.070 0.060 0.000 2.567 110 H HA -0.267 nan 4.556 nan 0.000 0.276 110 H C -0.212 175.158 175.328 0.070 0.000 1.016 110 H CA 1.635 57.697 56.048 0.025 0.000 1.186 110 H CB -0.260 29.500 29.762 -0.003 0.000 1.351 110 H HN 0.342 8.203 8.280 -0.573 0.075 0.605 111 H N -5.910 113.204 119.070 0.073 0.000 2.648 111 H HA 0.049 nan 4.556 nan 0.000 0.265 111 H C -0.064 175.288 175.328 0.039 0.000 0.961 111 H CA -0.366 55.751 56.048 0.114 0.000 1.185 111 H CB -0.049 29.778 29.762 0.108 0.000 1.449 111 H HN -0.424 7.771 8.280 0.017 0.095 0.523 112 V N -2.451 117.193 119.914 -0.449 0.000 3.653 112 V HA 0.304 nan 4.120 nan 0.000 0.281 112 V C -1.713 174.298 176.094 -0.138 0.000 1.132 112 V CA -1.631 60.484 62.300 -0.308 0.000 0.915 112 V CB 1.030 32.626 31.823 -0.378 0.000 1.241 112 V HN -0.478 7.388 8.190 -0.540 0.000 0.441 113 N N -0.333 118.304 118.700 -0.105 0.000 2.777 113 N HA 0.068 nan 4.740 nan 0.000 0.260 113 N C -1.493 173.985 175.510 -0.054 0.000 1.113 113 N CA 0.585 53.597 53.050 -0.063 0.000 0.996 113 N CB 1.038 39.501 38.487 -0.040 0.000 1.584 113 N HN -0.085 8.227 8.380 -0.115 0.000 0.573 114 G N 3.685 112.456 108.800 -0.048 0.000 3.594 114 G HA2 -0.161 nan 3.960 nan 0.000 0.107 114 G HA3 -0.161 nan 3.960 nan 0.000 0.107 114 G C -1.974 172.906 174.900 -0.034 0.000 1.307 114 G CA 0.931 46.007 45.100 -0.039 0.000 1.089 114 G HN 0.043 8.304 8.290 -0.049 0.000 0.364 115 A N 3.443 126.240 122.820 -0.038 0.000 2.500 115 A HA 0.076 nan 4.320 nan 0.000 0.285 115 A C 0.585 178.150 177.584 -0.032 0.000 1.183 115 A CA 0.250 52.268 52.037 -0.032 0.000 0.851 115 A CB -0.261 18.718 19.000 -0.034 0.000 1.091 115 A HN -0.011 8.112 8.150 -0.046 0.000 0.521 116 R N 4.697 125.181 120.500 -0.026 0.000 2.133 116 R HA -0.161 nan 4.340 nan 0.000 0.247 116 R C -1.499 174.787 176.300 -0.024 0.000 1.151 116 R CA 0.204 56.290 56.100 -0.023 0.000 0.971 116 R CB -2.194 28.095 30.300 -0.019 0.000 0.866 116 R HN -0.119 8.137 8.270 -0.023 0.000 0.447 117 P HA -0.015 nan 4.420 nan 0.000 0.242 117 P C -1.776 175.508 177.300 -0.027 0.000 1.116 117 P CA -1.016 62.069 63.100 -0.025 0.000 0.954 117 P CB -0.513 31.172 31.700 -0.025 0.000 0.908 118 P HA -0.072 nan 4.420 nan 0.000 0.265 118 P C -0.348 176.934 177.300 -0.029 0.000 1.193 118 P CA -0.856 62.229 63.100 -0.026 0.000 0.765 118 P CB 0.502 32.187 31.700 -0.025 0.000 0.823 119 c N 4.042 122.625 118.600 -0.027 0.000 2.611 119 c HA -0.108 nan 4.570 nan 0.000 0.416 119 c C -1.303 172.762 174.090 -0.042 0.000 1.366 119 c CA 1.403 57.714 56.329 -0.031 0.000 1.761 119 c CB 0.760 43.262 42.510 -0.013 0.000 2.619 119 c HN 0.113 8.330 8.230 -0.021 0.000 0.606 120 T N 2.705 117.232 114.554 -0.045 0.000 3.011 120 T HA 0.165 nan 4.350 nan 0.000 0.303 120 T C -0.282 174.388 174.700 -0.050 0.000 0.997 120 T CA -0.900 61.171 62.100 -0.048 0.000 1.007 120 T CB 1.445 70.290 68.868 -0.039 0.000 1.017 120 T HN 0.201 8.415 8.240 -0.044 0.000 0.443 121 G N 6.794 115.559 108.800 -0.058 0.000 2.472 121 G HA2 -0.099 nan 3.960 nan 0.000 0.291 121 G HA3 -0.099 nan 3.960 nan 0.000 0.291 121 G C -0.908 173.970 174.900 -0.037 0.000 0.898 121 G CA 0.519 45.588 45.100 -0.052 0.000 1.645 121 G HN 0.122 8.399 8.290 -0.066 -0.027 0.459 122 E N 4.969 125.149 120.200 -0.033 0.000 2.489 122 E HA 0.224 nan 4.350 nan 0.000 0.201 122 E C 0.172 176.758 176.600 -0.022 0.000 0.752 122 E CA -1.766 54.618 56.400 -0.026 0.000 0.948 122 E CB 3.192 32.875 29.700 -0.027 0.000 1.871 122 E HN -0.363 7.975 8.360 -0.037 0.000 0.383 123 G N 0.027 108.814 108.800 -0.022 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 -2.084 172.809 174.900 -0.011 0.000 1.437 123 G CA -0.093 44.994 45.100 -0.023 0.000 0.872 123 G HN -0.095 8.182 8.290 -0.022 0.000 0.566 124 D N -0.929 119.465 120.400 -0.011 0.000 2.490 124 D HA 0.275 nan 4.640 nan 0.000 0.232 124 D C -0.654 175.648 176.300 0.004 0.000 1.053 124 D CA -0.963 53.037 54.000 0.000 0.000 0.914 124 D CB 1.649 42.448 40.800 -0.002 0.000 1.431 124 D HN -0.416 7.943 8.370 -0.018 0.000 0.483 125 T N 2.425 116.992 114.554 0.021 0.000 2.793 125 T HA 0.105 nan 4.350 nan 0.000 0.289 125 T C -1.720 172.987 174.700 0.012 0.000 0.956 125 T CA -0.756 61.364 62.100 0.032 0.000 1.177 125 T CB -0.180 68.724 68.868 0.059 0.000 0.897 125 T HN 0.165 8.420 8.240 0.025 0.000 0.533 126 P HA 0.066 nan 4.420 nan 0.000 0.269 126 P C -1.612 175.687 177.300 -0.001 0.000 1.217 126 P CA -0.666 62.427 63.100 -0.012 0.000 0.783 126 P CB 0.968 32.649 31.700 -0.032 0.000 0.898 127 K N -0.034 120.363 120.400 -0.006 0.000 2.350 127 K HA -0.046 nan 4.320 nan 0.000 0.279 127 K C 0.631 177.226 176.600 -0.008 0.000 1.027 127 K CA -0.157 56.127 56.287 -0.004 0.000 0.969 127 K CB 1.108 33.603 32.500 -0.008 0.000 0.954 127 K HN 0.043 8.287 8.250 -0.011 0.000 0.474 128 c N 6.930 125.529 118.600 -0.002 0.000 2.669 128 c HA -0.001 nan 4.570 nan 0.000 0.380 128 c C 0.052 174.112 174.090 -0.050 0.000 1.145 128 c CA -0.966 55.358 56.329 -0.007 0.000 1.349 128 c CB -2.155 40.368 42.510 0.020 0.000 1.941 128 c HN 0.506 8.740 8.230 0.006 0.000 0.559 129 N N 7.202 125.863 118.700 -0.065 0.000 2.663 129 N HA -0.036 nan 4.740 nan 0.000 0.250 129 N C -0.880 174.498 175.510 -0.221 0.000 1.129 129 N CA -0.497 52.491 53.050 -0.104 0.000 0.995 129 N CB 0.102 38.550 38.487 -0.066 0.000 1.324 129 N HN 0.009 8.349 8.380 -0.042 0.015 0.512 130 K N 5.795 125.980 120.400 -0.359 0.000 1.981 130 K HA -0.200 nan 4.320 nan 0.000 0.220 130 K C -0.855 175.352 176.600 -0.655 0.000 1.176 130 K CA 0.486 56.238 56.287 -0.891 0.000 1.181 130 K CB -1.190 30.853 32.500 -0.762 0.000 1.218 130 K HN -0.175 7.927 8.250 -0.248 0.000 0.260 131 M N 0.559 119.913 119.600 -0.410 0.000 2.319 131 M HA 0.073 nan 4.480 nan 0.000 0.265 131 M C -1.915 174.408 176.300 0.039 0.000 1.038 131 M CA 0.013 55.250 55.300 -0.105 0.000 0.946 131 M CB 1.969 34.526 32.600 -0.071 0.000 1.984 131 M HN -0.034 8.012 8.290 -0.370 0.023 0.482 132 c N 6.347 125.045 118.600 0.163 0.000 2.679 132 c HA 0.119 nan 4.570 nan 0.000 0.417 132 c C 0.820 174.984 174.090 0.124 0.000 1.302 132 c CA -0.907 55.531 56.329 0.181 0.000 1.973 132 c CB -0.410 42.299 42.510 0.330 0.000 2.715 132 c HN 0.257 8.611 8.230 0.206 0.000 0.628 133 E N 4.563 124.812 120.200 0.082 0.000 2.529 133 E HA -0.171 nan 4.350 nan 0.000 0.259 133 E C -0.173 176.498 176.600 0.118 0.000 0.966 133 E CA 0.122 56.568 56.400 0.075 0.000 0.937 133 E CB 1.694 31.425 29.700 0.050 0.000 0.923 133 E HN 0.307 8.691 8.360 0.040 0.000 0.468 134 A N 5.153 128.026 122.820 0.089 0.000 2.561 134 A HA -0.156 nan 4.320 nan 0.000 0.251 134 A C 0.140 177.780 177.584 0.094 0.000 1.062 134 A CA 1.504 53.590 52.037 0.082 0.000 0.761 134 A CB -0.254 18.777 19.000 0.052 0.000 0.986 134 A HN 0.493 8.683 8.150 0.068 0.000 0.510 135 G N 2.737 111.596 108.800 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 -0.718 174.265 174.900 0.139 0.000 1.001 135 G CA -0.565 44.589 45.100 0.091 0.000 0.668 135 G HN 0.184 8.530 8.290 0.093 0.000 0.483 136 Y N 4.801 125.125 120.300 0.039 0.000 2.393 136 Y HA 0.016 nan 4.550 nan 0.000 0.338 136 Y C -0.267 175.655 175.900 0.037 0.000 1.029 136 Y CA -1.329 56.797 58.100 0.043 0.000 1.239 136 Y CB 0.735 39.229 38.460 0.056 0.000 1.170 136 Y HN -0.250 8.124 8.280 0.267 0.066 0.515 137 S N 7.725 123.210 115.700 -0.358 0.000 3.544 137 S HA 0.026 nan 4.470 nan 0.000 0.227 137 S C -0.702 173.687 174.600 -0.351 0.000 1.387 137 S CA -0.109 57.922 58.200 -0.283 0.000 1.182 137 S CB -1.033 62.048 63.200 -0.199 0.000 1.243 137 S HN 0.463 8.537 8.310 -0.394 0.000 0.467 138 T N 2.398 116.770 114.554 -0.303 0.000 3.559 138 T HA 0.063 nan 4.350 nan 0.000 0.391 138 T C -1.770 172.960 174.700 0.051 0.000 1.522 138 T CA 0.062 62.070 62.100 -0.153 0.000 1.159 138 T CB 0.720 69.455 68.868 -0.221 0.000 1.384 138 T HN -0.617 7.425 8.240 -0.213 0.071 0.475 139 S N 7.015 122.758 115.700 0.073 0.000 2.563 139 S HA -0.082 nan 4.470 nan 0.000 0.294 139 S C 1.253 175.976 174.600 0.204 0.000 1.279 139 S CA 0.333 58.617 58.200 0.139 0.000 1.069 139 S CB 0.567 63.828 63.200 0.102 0.000 0.828 139 S HN 0.162 8.492 8.310 0.033 0.000 0.497 140 Y N 7.578 127.942 120.300 0.107 0.000 2.062 140 Y HA -0.473 nan 4.550 nan 0.000 0.276 140 Y C 1.122 177.061 175.900 0.065 0.000 1.189 140 Y CA 4.170 62.326 58.100 0.094 0.000 1.130 140 Y CB -0.036 38.466 38.460 0.070 0.000 0.959 140 Y HN 0.314 8.797 8.280 0.338 0.000 0.499 141 K N -2.587 117.987 120.400 0.290 0.000 2.113 141 K HA -0.423 nan 4.320 nan 0.000 0.208 141 K C 1.048 177.665 176.600 0.028 0.000 1.047 141 K CA 2.738 59.112 56.287 0.145 0.000 0.928 141 K CB -0.535 32.072 32.500 0.178 0.000 0.716 141 K HN 0.202 8.693 8.250 0.402 0.000 0.446 142 E N -4.346 115.879 120.200 0.042 0.000 2.403 142 E HA -0.053 nan 4.350 nan 0.000 0.187 142 E C -0.001 176.586 176.600 -0.022 0.000 1.073 142 E CA 0.412 56.820 56.400 0.014 0.000 0.888 142 E CB 0.050 29.767 29.700 0.029 0.000 1.035 142 E HN -0.475 7.808 8.360 0.085 0.129 0.471 143 D N -0.833 119.526 120.400 -0.069 0.000 2.479 143 D HA 0.085 nan 4.640 nan 0.000 0.221 143 D C -0.255 175.866 176.300 -0.297 0.000 1.104 143 D CA -0.451 53.494 54.000 -0.091 0.000 0.849 143 D CB 1.313 42.159 40.800 0.077 0.000 1.072 143 D HN -0.112 7.998 8.370 -0.097 0.202 0.502 144 K N -0.270 119.918 120.400 -0.353 0.000 2.504 144 K HA -0.196 nan 4.320 nan 0.000 0.278 144 K C -0.042 176.201 176.600 -0.595 0.000 1.025 144 K CA 0.506 56.488 56.287 -0.508 0.000 1.093 144 K CB -0.572 31.546 32.500 -0.637 0.000 0.873 144 K HN -0.690 7.383 8.250 -0.295 0.000 0.483 145 H N 6.316 125.182 119.070 -0.340 0.000 2.504 145 H HA 0.274 nan 4.556 nan 0.000 0.322 145 H C -1.197 174.037 175.328 -0.155 0.000 1.055 145 H CA -0.899 55.082 56.048 -0.112 0.000 1.231 145 H CB 1.391 31.222 29.762 0.115 0.000 1.417 145 H HN 0.576 8.656 8.280 -0.125 0.124 0.472 146 Y N 2.480 122.788 120.300 0.013 0.000 2.568 146 Y HA 0.272 nan 4.550 nan 0.000 0.327 146 Y C -0.596 174.864 175.900 -0.733 0.000 1.163 146 Y CA -1.757 56.142 58.100 -0.335 0.000 1.219 146 Y CB 2.789 41.036 38.460 -0.355 0.000 1.308 146 Y HN 0.427 8.776 8.280 0.117 0.000 0.503 147 G N -2.260 105.804 108.800 -1.227 0.000 2.524 147 G HA2 0.377 nan 3.960 nan 0.000 0.310 147 G HA3 0.377 nan 3.960 nan 0.000 0.310 147 G C -1.401 173.071 174.900 -0.713 0.000 1.279 147 G CA -0.896 43.283 45.100 -1.534 0.000 0.974 147 G HN -0.337 7.351 8.290 -1.004 0.000 0.484 148 Y N 3.097 123.166 120.300 -0.384 0.000 2.163 148 Y HA -0.185 nan 4.550 nan 0.000 0.288 148 Y C 0.185 175.999 175.900 -0.143 0.000 1.136 148 Y CA 2.988 60.971 58.100 -0.196 0.000 1.147 148 Y CB 0.911 39.313 38.460 -0.096 0.000 0.987 148 Y HN 0.213 8.303 8.280 -0.315 0.000 0.509 149 T N -6.921 107.679 114.554 0.077 0.000 2.977 149 T HA 0.297 nan 4.350 nan 0.000 0.345 149 T C -2.387 172.411 174.700 0.162 0.000 1.562 149 T CA -1.072 61.096 62.100 0.112 0.000 1.090 149 T CB 2.573 71.532 68.868 0.152 0.000 1.383 149 T HN -0.761 7.518 8.240 0.064 0.000 0.484 150 S N 1.745 117.547 115.700 0.170 0.000 2.537 150 S HA 0.944 nan 4.470 nan 0.000 0.301 150 S C -0.915 173.707 174.600 0.037 0.000 1.092 150 S CA -1.302 56.942 58.200 0.074 0.000 1.048 150 S CB 1.906 65.297 63.200 0.318 0.000 1.053 150 S HN 0.121 8.529 8.310 0.164 0.000 0.501 151 Y N -2.098 118.164 120.300 -0.062 0.000 2.655 151 Y HA 0.278 nan 4.550 nan 0.000 0.336 151 Y C -1.928 173.889 175.900 -0.139 0.000 1.154 151 Y CA -2.172 55.884 58.100 -0.074 0.000 1.055 151 Y CB 1.513 39.942 38.460 -0.051 0.000 1.295 151 Y HN 0.788 8.515 8.280 -0.922 0.000 0.465 152 S N -0.416 115.384 115.700 0.166 0.000 2.646 152 S HA 0.445 nan 4.470 nan 0.000 0.276 152 S C -1.640 173.036 174.600 0.127 0.000 1.222 152 S CA -0.327 57.913 58.200 0.066 0.000 1.014 152 S CB 1.384 64.605 63.200 0.035 0.000 0.991 152 S HN -0.167 8.253 8.310 0.183 0.000 0.533 153 V N 1.088 121.033 119.914 0.053 0.000 2.487 153 V HA 0.269 nan 4.120 nan 0.000 0.298 153 V C -0.710 175.387 176.094 0.005 0.000 1.028 153 V CA -1.683 60.642 62.300 0.043 0.000 0.860 153 V CB 1.766 33.608 31.823 0.033 0.000 0.991 153 V HN -0.009 8.181 8.190 0.000 0.000 0.427 154 S N 5.005 120.705 115.700 0.000 0.000 2.553 154 S HA -0.202 nan 4.470 nan 0.000 0.271 154 S C -0.101 174.499 174.600 0.001 0.000 1.362 154 S CA 0.679 58.879 58.200 -0.002 0.000 1.010 154 S CB 0.938 64.134 63.200 -0.006 0.000 0.865 154 S HN 0.310 8.617 8.310 -0.004 0.000 0.543 155 D N -2.546 117.859 120.400 0.009 0.000 2.676 155 D HA -0.060 nan 4.640 nan 0.000 0.239 155 D C -0.430 175.891 176.300 0.036 0.000 1.213 155 D CA -0.702 53.311 54.000 0.021 0.000 0.835 155 D CB -0.557 40.260 40.800 0.028 0.000 1.009 155 D HN 0.326 8.701 8.370 0.009 0.000 0.479 156 S N 0.323 116.038 115.700 0.025 0.000 2.410 156 S HA 0.091 nan 4.470 nan 0.000 0.304 156 S C 0.578 175.204 174.600 0.043 0.000 1.095 156 S CA -1.299 56.915 58.200 0.023 0.000 1.089 156 S CB 1.395 64.595 63.200 -0.001 0.000 0.968 156 S HN -0.743 7.442 8.310 0.013 0.133 0.480 157 E N 9.198 129.437 120.200 0.065 0.000 2.108 157 E HA -0.474 nan 4.350 nan 0.000 0.203 157 E C 1.232 177.826 176.600 -0.010 0.000 1.022 157 E CA 3.998 60.456 56.400 0.097 0.000 0.823 157 E CB -0.190 29.515 29.700 0.008 0.000 0.744 157 E HN 0.784 9.177 8.360 0.055 0.000 0.456 158 K N -1.960 118.392 120.400 -0.079 0.000 2.097 158 K HA -0.250 nan 4.320 nan 0.000 0.205 158 K C 2.624 179.158 176.600 -0.109 0.000 1.050 158 K CA 3.075 59.276 56.287 -0.144 0.000 0.938 158 K CB -0.236 32.189 32.500 -0.125 0.000 0.718 158 K HN 0.013 8.223 8.250 -0.058 0.005 0.442 159 E N -0.213 119.957 120.200 -0.050 0.000 2.047 159 E HA -0.271 nan 4.350 nan 0.000 0.191 159 E C 2.565 179.159 176.600 -0.009 0.000 0.987 159 E CA 2.701 59.082 56.400 -0.032 0.000 0.799 159 E CB -0.355 29.332 29.700 -0.021 0.000 0.752 159 E HN -0.579 7.670 8.360 -0.035 0.091 0.449 160 I N 0.271 120.851 120.570 0.018 0.000 2.208 160 I HA -0.542 nan 4.170 nan 0.000 0.245 160 I C 1.953 178.112 176.117 0.070 0.000 1.097 160 I CA 4.041 65.360 61.300 0.032 0.000 1.363 160 I CB -0.167 37.837 38.000 0.006 0.000 1.051 160 I HN 0.082 8.310 8.210 0.029 0.000 0.413 161 M N -1.206 118.385 119.600 -0.015 0.000 2.117 161 M HA -0.493 nan 4.480 nan 0.000 0.262 161 M C 1.930 178.160 176.300 -0.118 0.000 1.065 161 M CA 4.294 59.399 55.300 -0.326 0.000 1.114 161 M CB -0.274 31.816 32.600 -0.850 0.000 1.361 161 M HN -0.540 7.656 8.290 -0.018 0.083 0.408 162 A N -1.333 121.443 122.820 -0.075 0.000 1.877 162 A HA -0.325 nan 4.320 nan 0.000 0.216 162 A C 1.858 179.523 177.584 0.136 0.000 1.186 162 A CA 3.335 55.383 52.037 0.020 0.000 0.620 162 A CB -1.114 17.876 19.000 -0.017 0.000 0.822 162 A HN -0.051 7.957 8.150 -0.106 0.078 0.443 163 E N -0.797 119.473 120.200 0.117 0.000 2.085 163 E HA -0.314 nan 4.350 nan 0.000 0.194 163 E C 2.447 179.183 176.600 0.227 0.000 0.994 163 E CA 2.483 58.980 56.400 0.162 0.000 0.801 163 E CB -0.459 29.324 29.700 0.138 0.000 0.743 163 E HN -0.336 8.066 8.360 0.070 0.000 0.453 164 I N -0.636 120.094 120.570 0.267 0.000 2.202 164 I HA -0.439 nan 4.170 nan 0.000 0.242 164 I C 2.277 178.631 176.117 0.395 0.000 1.091 164 I CA 3.825 65.345 61.300 0.367 0.000 1.368 164 I CB 0.084 38.395 38.000 0.518 0.000 1.058 164 I HN -0.318 8.035 8.210 0.238 0.000 0.410 165 Y N 0.675 121.048 120.300 0.121 0.000 2.224 165 Y HA -0.443 nan 4.550 nan 0.000 0.289 165 Y C 1.029 177.017 175.900 0.146 0.000 1.146 165 Y CA 3.633 61.621 58.100 -0.186 0.000 1.182 165 Y CB 0.252 38.594 38.460 -0.196 0.000 0.983 165 Y HN -0.319 8.208 8.280 0.411 0.000 0.524 166 K N -2.426 118.178 120.400 0.339 0.000 2.078 166 K HA -0.035 nan 4.320 nan 0.000 0.203 166 K C 1.402 178.140 176.600 0.230 0.000 1.043 166 K CA 1.486 57.941 56.287 0.280 0.000 0.960 166 K CB 0.861 33.515 32.500 0.257 0.000 0.761 166 K HN 0.059 8.515 8.250 0.343 0.000 0.448 167 N N -4.144 114.704 118.700 0.247 0.000 2.322 167 N HA 0.151 nan 4.740 nan 0.000 0.181 167 N C -0.717 174.897 175.510 0.172 0.000 1.088 167 N CA 0.282 53.499 53.050 0.278 0.000 0.885 167 N CB 2.758 41.470 38.487 0.375 0.000 1.013 167 N HN -0.115 8.315 8.380 0.257 0.104 0.472 168 G N -0.939 107.943 108.800 0.136 0.000 2.408 168 G HA2 -0.198 nan 3.960 nan 0.000 0.682 168 G HA3 -0.198 nan 3.960 nan 0.000 0.682 168 G C -3.231 171.770 174.900 0.168 0.000 1.303 168 G CA -0.772 44.341 45.100 0.021 0.000 0.966 168 G HN -0.661 7.670 8.290 0.244 0.106 0.560 169 P HA -0.005 nan 4.420 nan 0.000 0.266 169 P C -1.401 175.966 177.300 0.113 0.000 1.193 169 P CA 0.312 63.512 63.100 0.166 0.000 0.770 169 P CB 0.371 32.151 31.700 0.133 0.000 0.836 170 V N -4.952 115.006 119.914 0.073 0.000 3.040 170 V HA 0.673 nan 4.120 nan 0.000 0.312 170 V C -1.816 174.281 176.094 0.004 0.000 1.115 170 V CA -3.280 59.023 62.300 0.006 0.000 0.998 170 V CB 3.779 35.558 31.823 -0.073 0.000 1.042 170 V HN 0.218 8.454 8.190 0.076 0.000 0.433 171 E N 1.408 121.628 120.200 0.034 0.000 2.319 171 E HA 0.664 nan 4.350 nan 0.000 0.268 171 E C -0.947 175.632 176.600 -0.036 0.000 1.050 171 E CA -1.468 54.976 56.400 0.074 0.000 0.878 171 E CB 2.849 32.743 29.700 0.322 0.000 1.066 171 E HN 0.050 8.398 8.360 -0.020 0.000 0.406 172 G N 1.265 110.038 108.800 -0.046 0.000 2.703 172 G HA2 0.323 nan 3.960 nan 0.000 0.294 172 G HA3 0.323 nan 3.960 nan 0.000 0.294 172 G C -3.343 171.542 174.900 -0.025 0.000 1.451 172 G CA -0.142 44.914 45.100 -0.073 0.000 0.869 172 G HN 0.436 8.703 8.290 -0.038 0.000 0.516 173 A N 0.461 123.304 122.820 0.038 0.000 2.386 173 A HA 1.174 nan 4.320 nan 0.000 0.308 173 A C -2.245 175.495 177.584 0.259 0.000 1.128 173 A CA -1.886 50.235 52.037 0.140 0.000 0.789 173 A CB 3.141 22.205 19.000 0.107 0.000 1.325 173 A HN -0.103 8.061 8.150 0.023 0.000 0.437 174 F N -3.973 115.932 119.950 -0.075 0.000 2.745 174 F HA 0.633 nan 4.527 nan 0.000 0.316 174 F C -2.076 173.662 175.800 -0.103 0.000 1.155 174 F CA -2.951 55.010 58.000 -0.066 0.000 0.937 174 F CB 1.293 40.265 39.000 -0.047 0.000 1.361 174 F HN 0.675 9.097 8.300 0.388 0.111 0.472 175 T N 1.609 116.005 114.554 -0.263 0.000 2.832 175 T HA 0.228 nan 4.350 nan 0.000 0.296 175 T C -0.203 174.000 174.700 -0.827 0.000 0.968 175 T CA 0.671 62.462 62.100 -0.515 0.000 1.107 175 T CB -0.061 68.540 68.868 -0.444 0.000 0.916 175 T HN 0.025 8.275 8.240 0.016 0.000 0.517 176 V N 6.780 126.197 119.914 -0.828 0.000 2.427 176 V HA 0.371 nan 4.120 nan 0.000 0.286 176 V C -1.380 174.407 176.094 -0.511 0.000 1.034 176 V CA -0.755 61.134 62.300 -0.686 0.000 0.893 176 V CB 1.471 33.007 31.823 -0.478 0.000 0.982 176 V HN 0.862 8.648 8.190 -0.672 0.000 0.452 177 F N 5.712 125.641 119.950 -0.035 0.000 2.522 177 F HA 0.566 nan 4.527 nan 0.000 0.324 177 F C 1.224 177.154 175.800 0.216 0.000 1.077 177 F CA -1.575 56.457 58.000 0.054 0.000 0.944 177 F CB 3.030 41.984 39.000 -0.075 0.000 1.175 177 F HN 0.101 8.495 8.300 0.157 0.000 0.468 178 S N 4.077 120.015 115.700 0.396 0.000 2.412 178 S HA -0.527 nan 4.470 nan 0.000 0.246 178 S C 2.430 177.236 174.600 0.343 0.000 1.073 178 S CA 4.135 62.510 58.200 0.292 0.000 1.186 178 S CB -0.552 62.790 63.200 0.235 0.000 1.084 178 S HN 0.780 9.332 8.310 0.405 0.000 0.434 179 D N 0.109 120.760 120.400 0.417 0.000 2.228 179 D HA -0.299 nan 4.640 nan 0.000 0.203 179 D C 2.315 178.921 176.300 0.510 0.000 0.988 179 D CA 2.177 56.428 54.000 0.419 0.000 0.864 179 D CB -0.997 40.054 40.800 0.418 0.000 0.928 179 D HN -0.562 8.077 8.370 0.449 0.000 0.469 180 F N 2.212 122.418 119.950 0.427 0.000 2.161 180 F HA -0.338 nan 4.527 nan 0.000 0.300 180 F C 1.244 177.249 175.800 0.342 0.000 1.089 180 F CA 2.906 61.003 58.000 0.162 0.000 1.282 180 F CB 0.093 39.006 39.000 -0.144 0.000 1.010 180 F HN -0.194 8.399 8.300 0.726 0.142 0.485 181 L N -3.765 117.657 121.223 0.331 0.000 2.263 181 L HA -0.445 nan 4.340 nan 0.000 0.216 181 L C 1.361 178.365 176.870 0.224 0.000 1.111 181 L CA 2.669 57.696 54.840 0.311 0.000 0.773 181 L CB -0.646 41.522 42.059 0.182 0.000 0.906 181 L HN -0.133 8.245 8.230 0.418 0.102 0.439 182 T N -7.129 107.498 114.554 0.122 0.000 3.122 182 T HA -0.031 nan 4.350 nan 0.000 0.250 182 T C -0.304 174.334 174.700 -0.104 0.000 1.067 182 T CA -1.222 60.883 62.100 0.007 0.000 0.966 182 T CB -0.434 68.462 68.868 0.047 0.000 1.002 182 T HN -0.353 7.822 8.240 0.185 0.175 0.542 183 Y N 3.528 123.656 120.300 -0.286 0.000 2.810 183 Y HA -0.463 nan 4.550 nan 0.000 0.332 183 Y C -1.503 174.107 175.900 -0.484 0.000 1.243 183 Y CA 1.828 59.722 58.100 -0.343 0.000 1.537 183 Y CB 0.674 38.836 38.460 -0.497 0.000 1.265 183 Y HN -0.134 7.944 8.280 -0.041 0.177 0.572 184 K N 4.424 124.227 120.400 -0.995 0.000 2.443 184 K HA 0.210 nan 4.320 nan 0.000 0.200 184 K C -1.011 175.076 176.600 -0.856 0.000 1.278 184 K CA -0.981 54.856 56.287 -0.750 0.000 0.925 184 K CB 3.107 35.362 32.500 -0.408 0.000 1.225 184 K HN -0.152 7.496 8.250 -1.004 0.000 0.514 185 S N -3.315 111.750 115.700 -1.060 0.000 2.655 185 S HA 0.049 nan 4.470 nan 0.000 0.266 185 S C -1.372 173.046 174.600 -0.304 0.000 1.149 185 S CA -0.299 57.568 58.200 -0.556 0.000 0.818 185 S CB 2.545 65.600 63.200 -0.242 0.000 1.130 185 S HN -0.575 7.084 8.310 -1.086 0.000 0.476 186 G N -1.412 107.382 108.800 -0.011 0.000 2.615 186 G HA2 -0.344 nan 3.960 nan 0.000 0.218 186 G HA3 -0.344 nan 3.960 nan 0.000 0.218 186 G C -2.243 172.806 174.900 0.249 0.000 1.339 186 G CA -0.381 44.764 45.100 0.075 0.000 0.884 186 G HN 0.084 8.367 8.290 -0.012 0.000 0.559 187 V N 2.508 122.548 119.914 0.210 0.000 2.294 187 V HA 0.232 nan 4.120 nan 0.000 0.272 187 V C -1.170 175.123 176.094 0.330 0.000 1.027 187 V CA -1.272 61.178 62.300 0.250 0.000 0.823 187 V CB -0.610 31.302 31.823 0.149 0.000 1.030 187 V HN -0.208 7.938 8.190 0.141 0.129 0.457 188 Y N 8.315 128.842 120.300 0.377 0.000 2.729 188 Y HA -0.320 nan 4.550 nan 0.000 0.331 188 Y C -1.923 174.085 175.900 0.180 0.000 1.208 188 Y CA 1.285 59.614 58.100 0.383 0.000 1.521 188 Y CB 1.161 39.923 38.460 0.503 0.000 1.233 188 Y HN 0.530 9.105 8.280 0.645 0.092 0.539 189 K N 9.749 129.841 120.400 -0.513 0.000 2.664 189 K HA 0.041 nan 4.320 nan 0.000 0.234 189 K C -1.572 174.749 176.600 -0.464 0.000 0.980 189 K CA -2.014 53.928 56.287 -0.575 0.000 0.996 189 K CB 1.288 33.647 32.500 -0.235 0.000 1.190 189 K HN -0.060 7.974 8.250 -0.359 0.000 0.479 190 H N 7.250 126.011 119.070 -0.515 0.000 3.188 190 H HA -0.311 nan 4.556 nan 0.000 0.255 190 H C -0.228 175.058 175.328 -0.070 0.000 0.815 190 H CA 1.678 57.638 56.048 -0.145 0.000 1.436 190 H CB 0.137 29.981 29.762 0.136 0.000 1.378 190 H HN 0.708 8.871 8.280 -0.196 0.000 0.510 191 E N 8.057 128.077 120.200 -0.299 0.000 2.330 191 E HA 0.143 nan 4.350 nan 0.000 0.200 191 E C -1.193 175.178 176.600 -0.382 0.000 0.922 191 E CA -0.037 56.188 56.400 -0.292 0.000 0.935 191 E CB 2.554 32.200 29.700 -0.091 0.000 0.917 191 E HN 0.126 8.767 8.360 -0.051 -0.312 0.491 192 A N -3.297 119.333 122.820 -0.317 0.000 2.536 192 A HA 0.275 nan 4.320 nan 0.000 0.293 192 A C -2.010 175.652 177.584 0.129 0.000 1.119 192 A CA -0.467 51.482 52.037 -0.146 0.000 0.654 192 A CB 1.843 20.823 19.000 -0.034 0.000 1.291 192 A HN -0.244 8.149 8.150 -0.148 -0.332 0.439 193 G N -2.198 106.690 108.800 0.147 0.000 2.699 193 G HA2 -0.249 nan 3.960 nan 0.000 0.686 193 G HA3 -0.249 nan 3.960 nan 0.000 0.686 193 G C -1.933 173.148 174.900 0.302 0.000 1.301 193 G CA -0.369 44.873 45.100 0.236 0.000 0.816 193 G HN -0.095 8.238 8.290 0.071 0.000 0.595 194 D N -1.853 118.718 120.400 0.286 0.000 2.478 194 D HA 0.198 nan 4.640 nan 0.000 0.269 194 D C 0.449 177.043 176.300 0.489 0.000 1.232 194 D CA -1.636 52.559 54.000 0.324 0.000 1.059 194 D CB 2.250 43.160 40.800 0.185 0.000 1.104 194 D HN -0.499 8.007 8.370 0.226 0.000 0.566 195 V N 0.603 120.713 119.914 0.326 0.000 2.488 195 V HA 0.129 nan 4.120 nan 0.000 0.277 195 V C 0.177 176.227 176.094 -0.073 0.000 1.046 195 V CA 0.455 62.739 62.300 -0.027 0.000 0.986 195 V CB -0.117 31.642 31.823 -0.106 0.000 0.989 195 V HN 0.115 8.466 8.190 0.268 0.000 0.475 196 M N 4.940 124.443 119.600 -0.162 0.000 2.240 196 M HA 0.275 nan 4.480 nan 0.000 0.257 196 M C 0.499 176.709 176.300 -0.150 0.000 1.107 196 M CA 0.772 56.005 55.300 -0.113 0.000 1.169 196 M CB 1.274 33.817 32.600 -0.094 0.000 1.307 196 M HN 0.885 8.888 8.290 -0.290 0.113 0.447 197 G N -5.840 102.826 108.800 -0.223 0.000 2.321 197 G HA2 0.081 nan 3.960 nan 0.000 0.296 197 G HA3 0.081 nan 3.960 nan 0.000 0.296 197 G C -2.486 172.268 174.900 -0.244 0.000 1.287 197 G CA -0.374 44.611 45.100 -0.191 0.000 0.846 197 G HN -0.874 7.238 8.290 -0.298 0.000 0.508 198 G N -2.577 106.122 108.800 -0.169 0.000 2.562 198 G HA2 0.437 nan 3.960 nan 0.000 0.275 198 G HA3 0.437 nan 3.960 nan 0.000 0.275 198 G C -2.200 172.652 174.900 -0.081 0.000 1.196 198 G CA -0.881 44.122 45.100 -0.162 0.000 0.908 198 G HN 0.070 8.287 8.290 -0.122 0.000 0.524 199 H N -1.173 117.757 119.070 -0.233 0.000 3.129 199 H HA 0.089 nan 4.556 nan 0.000 0.342 199 H C -2.198 173.171 175.328 0.068 0.000 1.092 199 H CA -0.650 55.316 56.048 -0.138 0.000 1.310 199 H CB 3.681 33.238 29.762 -0.343 0.000 1.932 199 H HN -0.029 8.193 8.280 -0.097 0.000 0.507 200 A N 5.421 128.136 122.820 -0.176 0.000 2.282 200 A HA 0.876 nan 4.320 nan 0.000 0.319 200 A C -1.766 175.576 177.584 -0.404 0.000 1.121 200 A CA -1.241 50.710 52.037 -0.144 0.000 0.836 200 A CB 1.918 20.928 19.000 0.017 0.000 1.146 200 A HN -0.052 8.066 8.150 -0.053 0.000 0.494 201 I N -6.528 113.908 120.570 -0.224 0.000 3.395 201 I HA 0.537 nan 4.170 nan 0.000 0.318 201 I C -2.627 173.408 176.117 -0.136 0.000 1.262 201 I CA -2.091 59.068 61.300 -0.235 0.000 0.910 201 I CB 3.086 40.941 38.000 -0.242 0.000 1.329 201 I HN 0.641 8.679 8.210 -0.121 0.100 0.485 202 R N 0.215 120.640 120.500 -0.125 0.000 2.337 202 R HA 0.641 nan 4.340 nan 0.000 0.319 202 R C -1.225 175.036 176.300 -0.064 0.000 0.954 202 R CA -1.348 54.714 56.100 -0.064 0.000 0.840 202 R CB 1.892 32.168 30.300 -0.040 0.000 1.164 202 R HN -0.283 7.898 8.270 -0.149 0.000 0.472 203 I N 7.518 128.047 120.570 -0.068 0.000 2.371 203 I HA 0.329 nan 4.170 nan 0.000 0.290 203 I C -0.934 175.246 176.117 0.106 0.000 1.028 203 I CA 0.649 61.923 61.300 -0.043 0.000 1.345 203 I CB 0.614 38.494 38.000 -0.200 0.000 1.407 203 I HN 0.884 9.048 8.210 -0.076 0.000 0.501 204 L N 0.997 122.338 121.223 0.197 0.000 3.431 204 L HA 0.661 nan 4.340 nan 0.000 0.316 204 L C -1.638 175.424 176.870 0.320 0.000 1.305 204 L CA -1.260 53.742 54.840 0.269 0.000 0.995 204 L CB 1.220 43.415 42.059 0.226 0.000 1.411 204 L HN 0.618 8.961 8.230 0.188 0.000 0.610 205 G N -2.356 106.698 108.800 0.422 0.000 2.320 205 G HA2 0.124 nan 3.960 nan 0.000 0.297 205 G HA3 0.124 nan 3.960 nan 0.000 0.297 205 G C -2.885 172.308 174.900 0.489 0.000 1.344 205 G CA 0.564 45.872 45.100 0.348 0.000 0.851 205 G HN -0.750 7.829 8.290 0.481 0.000 0.567 206 W N -2.701 118.678 121.300 0.132 0.000 2.940 206 W HA 0.868 nan 4.660 nan 0.000 0.394 206 W C -2.026 174.212 176.519 -0.469 0.000 1.155 206 W CA -1.450 55.752 57.345 -0.239 0.000 1.165 206 W CB 1.906 31.157 29.460 -0.347 0.000 1.492 206 W HN 0.307 8.235 8.180 -0.419 0.000 0.593 207 G N -3.478 104.994 108.800 -0.548 0.000 2.317 207 G HA2 0.250 nan 3.960 nan 0.000 0.293 207 G HA3 0.250 nan 3.960 nan 0.000 0.293 207 G C -3.239 171.364 174.900 -0.495 0.000 1.287 207 G CA 0.630 45.429 45.100 -0.501 0.000 0.850 207 G HN -0.257 7.714 8.290 -0.533 0.000 0.515 208 I N -0.184 120.365 120.570 -0.036 0.000 2.499 208 I HA 0.444 nan 4.170 nan 0.000 0.288 208 I C -1.997 174.312 176.117 0.320 0.000 1.048 208 I CA -0.857 60.528 61.300 0.141 0.000 1.062 208 I CB 3.296 41.336 38.000 0.066 0.000 1.238 208 I HN 0.251 8.491 8.210 0.050 0.000 0.426 209 E N 7.668 128.083 120.200 0.358 0.000 2.244 209 E HA 0.241 nan 4.350 nan 0.000 0.260 209 E C -1.032 175.630 176.600 0.104 0.000 0.884 209 E CA -1.184 55.329 56.400 0.187 0.000 0.777 209 E CB 3.012 32.730 29.700 0.030 0.000 1.197 209 E HN 0.596 9.192 8.360 0.392 0.000 0.416 210 N N 7.121 125.861 118.700 0.067 0.000 2.735 210 N HA -0.312 nan 4.740 nan 0.000 0.248 210 N C 0.072 175.611 175.510 0.048 0.000 1.083 210 N CA 0.299 53.375 53.050 0.044 0.000 0.703 210 N CB -0.359 38.145 38.487 0.029 0.000 1.005 210 N HN 0.864 9.283 8.380 0.065 0.000 0.550 211 G N -5.510 103.324 108.800 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 -0.892 174.040 174.900 0.055 0.000 1.069 211 G CA -0.054 45.073 45.100 0.046 0.000 0.633 211 G HN 0.015 8.332 8.290 0.064 0.011 0.517 212 V N 3.348 123.308 119.914 0.076 0.000 2.508 212 V HA 0.158 nan 4.120 nan 0.000 0.281 212 V C -1.428 174.744 176.094 0.130 0.000 1.041 212 V CA -2.979 59.373 62.300 0.087 0.000 1.016 212 V CB -0.027 31.851 31.823 0.093 0.000 0.984 212 V HN -0.741 7.386 8.190 0.077 0.109 0.478 213 P HA 0.576 nan 4.420 nan 0.000 0.278 213 P C -1.942 175.379 177.300 0.035 0.000 1.238 213 P CA -0.835 62.254 63.100 -0.019 0.000 0.794 213 P CB 0.251 31.881 31.700 -0.117 0.000 0.955 214 Y N -2.927 117.315 120.300 -0.097 0.000 2.571 214 Y HA 0.538 nan 4.550 nan 0.000 0.341 214 Y C -2.651 173.212 175.900 -0.062 0.000 1.076 214 Y CA -1.866 56.204 58.100 -0.049 0.000 1.029 214 Y CB 2.861 41.360 38.460 0.066 0.000 1.308 214 Y HN 0.437 8.468 8.280 -0.414 0.000 0.461 215 W N -0.264 121.174 121.300 0.230 0.000 2.417 215 W HA 0.208 nan 4.660 nan 0.000 0.317 215 W C -1.130 175.521 176.519 0.221 0.000 1.121 215 W CA -1.589 55.844 57.345 0.148 0.000 1.208 215 W CB 2.266 31.764 29.460 0.062 0.000 1.253 215 W HN 0.702 9.140 8.180 0.430 0.000 0.533 216 L N 5.489 126.991 121.223 0.466 0.000 2.283 216 L HA 0.517 nan 4.340 nan 0.000 0.287 216 L C -2.014 174.938 176.870 0.136 0.000 1.073 216 L CA -0.381 54.651 54.840 0.321 0.000 0.822 216 L CB 0.416 42.642 42.059 0.279 0.000 1.186 216 L HN 0.640 9.048 8.230 0.502 0.122 0.436 217 V N 7.536 127.368 119.914 -0.138 0.000 2.628 217 V HA 0.720 nan 4.120 nan 0.000 0.306 217 V C -1.975 173.999 176.094 -0.200 0.000 1.045 217 V CA -2.382 59.696 62.300 -0.371 0.000 0.905 217 V CB 3.158 34.325 31.823 -1.094 0.000 0.997 217 V HN 0.773 8.834 8.190 -0.215 0.000 0.436 218 A N 5.470 128.221 122.820 -0.115 0.000 2.271 218 A HA 0.617 nan 4.320 nan 0.000 0.317 218 A C -2.172 175.302 177.584 -0.183 0.000 1.245 218 A CA -1.832 50.065 52.037 -0.234 0.000 0.857 218 A CB 1.374 20.197 19.000 -0.294 0.000 1.175 218 A HN 0.656 8.738 8.150 -0.114 0.000 0.512 219 N N 4.924 123.555 118.700 -0.116 0.000 2.489 219 N HA 0.177 nan 4.740 nan 0.000 0.284 219 N C -0.654 174.684 175.510 -0.288 0.000 1.158 219 N CA -1.086 51.842 53.050 -0.204 0.000 0.965 219 N CB 2.601 40.899 38.487 -0.315 0.000 1.195 219 N HN 0.008 8.338 8.380 -0.084 0.000 0.506 220 S N 0.529 116.007 115.700 -0.370 0.000 2.449 220 S HA 0.270 nan 4.470 nan 0.000 0.237 220 S C -0.099 174.431 174.600 -0.116 0.000 1.214 220 S CA -0.795 57.239 58.200 -0.277 0.000 1.226 220 S CB -0.081 62.902 63.200 -0.362 0.000 0.904 220 S HN 0.485 8.499 8.310 -0.492 0.000 0.490 221 W N 1.848 123.014 121.300 -0.224 0.000 2.616 221 W HA 0.213 nan 4.660 nan 0.000 0.419 221 W C -1.397 175.140 176.519 0.031 0.000 0.835 221 W CA -2.978 54.247 57.345 -0.199 0.000 2.483 221 W CB -1.317 27.828 29.460 -0.526 0.000 1.289 221 W HN -0.018 8.035 8.180 -0.097 0.069 0.755 222 N N -1.868 116.932 118.700 0.168 0.000 4.312 222 N HA -0.371 nan 4.740 nan 0.000 0.332 222 N C -0.313 175.264 175.510 0.111 0.000 2.112 222 N CA 0.887 53.994 53.050 0.096 0.000 2.940 222 N CB -0.298 38.217 38.487 0.047 0.000 0.336 222 N HN -0.667 7.670 8.380 0.065 0.083 0.750 223 A N 1.973 124.815 122.820 0.035 0.000 2.194 223 A HA -0.263 nan 4.320 nan 0.000 0.220 223 A C -0.382 177.243 177.584 0.067 0.000 1.162 223 A CA 2.330 54.397 52.037 0.051 0.000 0.674 223 A CB -0.452 18.567 19.000 0.032 0.000 0.789 223 A HN 0.735 8.889 8.150 0.007 0.000 0.470 224 D N -4.236 116.169 120.400 0.007 0.000 2.349 224 D HA -0.007 nan 4.640 nan 0.000 0.214 224 D C -0.443 175.941 176.300 0.139 0.000 1.063 224 D CA 0.711 54.695 54.000 -0.026 0.000 0.847 224 D CB 0.317 40.892 40.800 -0.375 0.000 0.933 224 D HN -0.171 8.246 8.370 -0.034 -0.067 0.513 225 W N 0.736 122.089 121.300 0.088 0.000 2.316 225 W HA -0.175 nan 4.660 nan 0.000 0.321 225 W C -0.137 176.477 176.519 0.158 0.000 1.203 225 W CA 1.467 58.902 57.345 0.150 0.000 1.214 225 W CB 1.307 30.911 29.460 0.239 0.000 1.169 225 W HN -0.273 8.101 8.180 0.408 0.050 0.561 226 G N 7.235 115.602 108.800 -0.722 0.000 2.594 226 G HA2 -0.642 nan 3.960 nan 0.000 0.297 226 G HA3 -0.642 nan 3.960 nan 0.000 0.297 226 G C -0.808 174.070 174.900 -0.036 0.000 1.273 226 G CA 0.605 45.385 45.100 -0.534 0.000 0.974 226 G HN 0.123 8.030 8.290 -1.154 -0.309 0.552 227 D N 4.359 124.889 120.400 0.216 0.000 2.508 227 D HA 0.046 nan 4.640 nan 0.000 0.224 227 D C -0.233 176.255 176.300 0.312 0.000 1.171 227 D CA -1.325 52.807 54.000 0.219 0.000 1.006 227 D CB -1.155 39.813 40.800 0.281 0.000 1.073 227 D HN -0.348 8.283 8.370 0.435 0.000 0.513 228 N N 3.435 122.272 118.700 0.228 0.000 2.708 228 N HA -0.485 nan 4.740 nan 0.000 0.251 228 N C -0.580 175.126 175.510 0.327 0.000 1.123 228 N CA 1.089 54.295 53.050 0.260 0.000 0.739 228 N CB -0.504 38.136 38.487 0.255 0.000 1.113 228 N HN 0.189 8.625 8.380 0.141 0.029 0.561 229 G N -7.103 101.899 108.800 0.337 0.000 2.278 229 G HA2 -0.378 nan 3.960 nan 0.000 0.210 229 G HA3 -0.378 nan 3.960 nan 0.000 0.210 229 G C -1.196 173.783 174.900 0.131 0.000 1.000 229 G CA 0.010 45.227 45.100 0.194 0.000 0.635 229 G HN 0.040 8.505 8.290 0.377 0.050 0.495 230 F N 1.840 121.977 119.950 0.313 0.000 2.410 230 F HA 0.938 nan 4.527 nan 0.000 0.324 230 F C -1.712 174.358 175.800 0.450 0.000 1.093 230 F CA -0.663 57.505 58.000 0.280 0.000 1.028 230 F CB 2.328 41.413 39.000 0.140 0.000 1.309 230 F HN -0.361 8.186 8.300 0.691 0.168 0.499 231 F N -5.198 114.963 119.950 0.351 0.000 2.719 231 F HA 0.499 nan 4.527 nan 0.000 0.309 231 F C -2.871 172.973 175.800 0.073 0.000 1.138 231 F CA -1.153 56.880 58.000 0.056 0.000 0.943 231 F CB 3.078 41.872 39.000 -0.343 0.000 1.304 231 F HN 0.817 9.216 8.300 0.165 0.000 0.445 232 K N 0.276 120.749 120.400 0.123 0.000 2.207 232 K HA 0.747 nan 4.320 nan 0.000 0.255 232 K C -2.091 174.718 176.600 0.347 0.000 0.941 232 K CA -1.387 54.993 56.287 0.155 0.000 0.825 232 K CB 2.974 35.479 32.500 0.009 0.000 1.119 232 K HN 0.003 8.381 8.250 0.214 0.000 0.430 233 I N 0.768 121.561 120.570 0.370 0.000 2.785 233 I HA 0.595 nan 4.170 nan 0.000 0.302 233 I C -1.726 174.613 176.117 0.370 0.000 1.069 233 I CA -3.003 58.574 61.300 0.463 0.000 1.045 233 I CB 4.233 42.526 38.000 0.487 0.000 1.236 233 I HN 0.020 8.439 8.210 0.349 0.000 0.429 234 L N 4.743 126.105 121.223 0.232 0.000 2.601 234 L HA -0.141 nan 4.340 nan 0.000 0.277 234 L C -1.851 175.138 176.870 0.199 0.000 1.219 234 L CA 0.903 55.822 54.840 0.131 0.000 0.915 234 L CB 0.031 42.053 42.059 -0.062 0.000 1.160 234 L HN -0.096 8.235 8.230 0.168 0.000 0.494 235 R N 3.554 124.078 120.500 0.040 0.000 2.474 235 R HA 0.248 nan 4.340 nan 0.000 0.295 235 R C 0.473 176.733 176.300 -0.067 0.000 0.980 235 R CA -0.572 55.417 56.100 -0.185 0.000 0.934 235 R CB 1.935 31.797 30.300 -0.730 0.000 1.101 235 R HN 0.270 8.456 8.270 0.027 0.100 0.469 236 G N 6.952 115.770 108.800 0.031 0.000 4.024 236 G HA2 -0.315 nan 3.960 nan 0.000 0.206 236 G HA3 -0.315 nan 3.960 nan 0.000 0.206 236 G C -0.180 174.789 174.900 0.115 0.000 1.608 236 G CA 0.317 45.443 45.100 0.043 0.000 1.221 236 G HN 0.415 9.053 8.290 0.178 -0.241 0.623 237 E N 5.505 125.782 120.200 0.128 0.000 2.705 237 E HA -0.147 nan 4.350 nan 0.000 0.272 237 E C -0.576 176.134 176.600 0.184 0.000 1.528 237 E CA -1.655 54.828 56.400 0.140 0.000 1.750 237 E CB -1.730 28.048 29.700 0.131 0.000 1.439 237 E HN -0.012 8.419 8.360 0.117 0.000 0.449 238 N N 0.230 119.049 118.700 0.199 0.000 2.718 238 N HA -0.458 nan 4.740 nan 0.000 0.268 238 N C -0.597 175.049 175.510 0.227 0.000 0.965 238 N CA 0.934 54.104 53.050 0.201 0.000 0.817 238 N CB -0.731 37.836 38.487 0.132 0.000 0.914 238 N HN -0.338 8.228 8.380 0.195 -0.069 0.558 239 H N 0.261 119.455 119.070 0.207 0.000 2.848 239 H HA -0.038 nan 4.556 nan 0.000 0.317 239 H C 0.770 176.263 175.328 0.275 0.000 1.046 239 H CA 1.597 57.785 56.048 0.232 0.000 1.470 239 H CB 0.832 30.744 29.762 0.250 0.000 1.483 239 H HN 0.142 8.669 8.280 0.411 0.000 0.548 240 C N 4.034 123.342 119.300 0.014 0.000 4.191 240 C HA -0.391 nan 4.460 nan 0.000 0.287 240 C C 0.634 175.743 174.990 0.198 0.000 1.494 240 C CA 0.466 59.590 59.018 0.177 0.000 1.999 240 C CB -2.375 25.629 27.740 0.440 0.000 1.363 240 C HN 1.171 9.231 8.230 -0.284 0.000 0.788 241 G N -1.921 106.978 108.800 0.165 0.000 2.143 241 G HA2 -0.469 nan 3.960 nan 0.000 0.249 241 G HA3 -0.469 nan 3.960 nan 0.000 0.249 241 G C 0.773 175.754 174.900 0.136 0.000 0.981 241 G CA 0.752 45.931 45.100 0.131 0.000 0.665 241 G HN -0.317 7.984 8.290 0.158 0.083 0.528 242 I N 0.732 121.405 120.570 0.172 0.000 2.399 242 I HA -0.354 nan 4.170 nan 0.000 0.254 242 I C 0.158 176.237 176.117 -0.063 0.000 1.146 242 I CA 2.356 63.686 61.300 0.051 0.000 1.412 242 I CB 0.329 38.361 38.000 0.052 0.000 1.076 242 I HN 0.130 8.325 8.210 0.241 0.159 0.432 243 E N -3.005 117.206 120.200 0.018 0.000 2.481 243 E HA 0.061 nan 4.350 nan 0.000 0.198 243 E C 1.017 177.616 176.600 -0.002 0.000 1.027 243 E CA 0.596 56.987 56.400 -0.015 0.000 0.900 243 E CB 0.322 30.081 29.700 0.099 0.000 0.993 243 E HN -0.439 8.149 8.360 0.094 -0.172 0.482 244 S N 0.186 115.898 115.700 0.019 0.000 2.377 244 S HA -0.145 nan 4.470 nan 0.000 0.223 244 S C 0.620 175.224 174.600 0.008 0.000 1.030 244 S CA 3.643 61.856 58.200 0.023 0.000 0.970 244 S CB 0.884 64.108 63.200 0.040 0.000 0.830 244 S HN 0.009 8.150 8.310 0.035 0.191 0.473 245 E N -0.911 119.290 120.200 0.002 0.000 3.312 245 E HA 0.151 nan 4.350 nan 0.000 0.215 245 E C -1.879 174.698 176.600 -0.037 0.000 1.160 245 E CA -1.502 54.898 56.400 -0.000 0.000 1.267 245 E CB 0.016 29.737 29.700 0.036 0.000 1.361 245 E HN -0.444 7.918 8.360 0.003 0.000 0.433 246 I N 2.238 122.766 120.570 -0.069 0.000 2.396 246 I HA 0.020 nan 4.170 nan 0.000 0.289 246 I C -0.949 175.072 176.117 -0.159 0.000 1.056 246 I CA -0.591 60.638 61.300 -0.118 0.000 1.365 246 I CB -0.598 37.325 38.000 -0.127 0.000 1.407 246 I HN -0.259 7.919 8.210 -0.054 0.000 0.509 247 V N 6.531 126.284 119.914 -0.267 0.000 2.815 247 V HA 0.895 nan 4.120 nan 0.000 0.314 247 V C -2.038 173.477 176.094 -0.965 0.000 1.064 247 V CA -2.483 59.481 62.300 -0.560 0.000 0.952 247 V CB 2.699 34.154 31.823 -0.613 0.000 1.020 247 V HN 0.500 8.561 8.190 -0.215 0.000 0.439 248 A N 1.547 123.504 122.820 -1.437 0.000 2.540 248 A HA 0.623 nan 4.320 nan 0.000 0.291 248 A C -2.618 174.003 177.584 -1.606 0.000 1.083 248 A CA -0.541 50.545 52.037 -1.584 0.000 0.650 248 A CB 2.893 21.456 19.000 -0.728 0.000 1.292 248 A HN 0.254 7.632 8.150 -1.288 0.000 0.435 249 G N -3.618 104.751 108.800 -0.718 0.000 2.559 249 G HA2 0.669 nan 3.960 nan 0.000 0.291 249 G HA3 0.669 nan 3.960 nan 0.000 0.291 249 G C -2.259 172.835 174.900 0.323 0.000 1.424 249 G CA 0.036 45.124 45.100 -0.019 0.000 0.786 249 G HN 0.001 8.053 8.290 -0.397 0.000 0.485 250 I N -0.610 120.143 120.570 0.305 0.000 2.389 250 I HA 0.418 nan 4.170 nan 0.000 0.288 250 I C -1.827 174.384 176.117 0.156 0.000 0.999 250 I CA -4.495 56.903 61.300 0.163 0.000 1.129 250 I CB 2.005 40.090 38.000 0.141 0.000 1.288 250 I HN -0.134 8.227 8.210 0.252 0.000 0.444 251 P HA 0.032 nan 4.420 nan 0.000 0.267 251 P C -1.336 175.931 177.300 -0.056 0.000 1.205 251 P CA -0.728 62.511 63.100 0.231 0.000 0.765 251 P CB -0.008 31.936 31.700 0.406 0.000 0.828 252 R N 4.469 124.729 120.500 -0.400 0.000 2.413 252 R HA -0.091 nan 4.340 nan 0.000 0.333 252 R C 0.768 176.864 176.300 -0.340 0.000 1.074 252 R CA 0.740 56.305 56.100 -0.892 0.000 0.982 252 R CB -0.135 29.585 30.300 -0.967 0.000 0.981 252 R HN -0.231 7.677 8.270 -0.430 0.104 0.452 253 T N 8.391 122.908 114.554 -0.062 0.000 2.867 253 T HA -0.167 nan 4.350 nan 0.000 0.268 253 T C 1.442 176.230 174.700 0.147 0.000 1.057 253 T CA 3.096 65.314 62.100 0.196 0.000 1.136 253 T CB -0.276 68.789 68.868 0.328 0.000 0.874 253 T HN 0.290 8.532 8.240 0.003 0.000 0.466 254 Q N 1.480 121.351 119.800 0.118 0.000 2.028 254 Q HA -0.521 nan 4.340 nan 0.000 0.213 254 Q C 1.654 177.704 176.000 0.083 0.000 1.017 254 Q CA 3.539 59.450 55.803 0.179 0.000 0.875 254 Q CB -0.494 28.273 28.738 0.049 0.000 0.962 254 Q HN 0.198 8.469 8.270 0.046 0.026 0.413 255 Q N -2.321 117.360 119.800 -0.198 0.000 2.515 255 Q HA -0.241 nan 4.340 nan 0.000 0.215 255 Q C 1.356 177.252 176.000 -0.172 0.000 0.983 255 Q CA 2.094 57.763 55.803 -0.225 0.000 0.905 255 Q CB -0.690 27.860 28.738 -0.313 0.000 0.961 255 Q HN 0.377 8.468 8.270 -0.297 0.000 0.503 256 Y N -4.095 116.233 120.300 0.047 0.000 2.476 256 Y HA 0.035 nan 4.550 nan 0.000 0.283 256 Y C 0.922 176.889 175.900 0.112 0.000 1.109 256 Y CA 1.156 59.223 58.100 -0.055 0.000 1.246 256 Y CB 0.008 38.157 38.460 -0.518 0.000 1.068 256 Y HN -0.416 7.674 8.280 -0.186 0.079 0.552 257 W N -0.283 121.154 121.300 0.227 0.000 2.292 257 W HA -0.491 nan 4.660 nan 0.000 0.330 257 W C 3.036 179.674 176.519 0.199 0.000 1.264 257 W CA 4.251 61.712 57.345 0.194 0.000 1.235 257 W CB -0.521 29.012 29.460 0.120 0.000 1.164 257 W HN -0.474 7.932 8.180 0.377 0.000 0.461 258 G N -5.098 103.946 108.800 0.406 0.000 2.501 258 G HA2 -0.277 nan 3.960 nan 0.000 0.220 258 G HA3 -0.277 nan 3.960 nan 0.000 0.220 258 G C 0.349 175.381 174.900 0.220 0.000 1.114 258 G CA 1.298 46.555 45.100 0.262 0.000 0.757 258 G HN 0.415 8.945 8.290 0.400 0.000 0.559 259 R N -2.369 118.312 120.500 0.301 0.000 2.225 259 R HA 0.167 nan 4.340 nan 0.000 0.194 259 R C -0.272 176.063 176.300 0.059 0.000 0.957 259 R CA 0.554 56.771 56.100 0.195 0.000 1.042 259 R CB 1.243 31.708 30.300 0.274 0.000 1.004 259 R HN -0.445 7.900 8.270 0.403 0.167 0.509 260 F N 0.000 119.989 119.950 0.065 0.000 2.286 260 F HA 0.000 nan 4.527 nan 0.000 0.279 260 F CA 0.000 58.001 58.000 0.001 0.000 1.383 260 F CB 0.000 38.963 39.000 -0.061 0.000 1.145 260 F HN 0.000 8.554 8.300 0.586 0.097 0.574