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 3c60_1_D DATA FIRST_RESID 1 DATA SEQUENCE FEAQKAKANK AVDXXXXXXX XXXXXXXXXE RHFVYQFMGE cYFTNGTQRI DATA SEQUENCE RYVTRYIYNR EEYVRYDSDV GEHRAVTELG RPDAEYWNSQ PEILERTRAE DATA SEQUENCE LDTVcRHNYE GPETHTSLRR LEQPNVVISL SRTEALNHHN TLVcSVTDFY DATA SEQUENCE PAKIKVRWFR NGQEETVGVS STQLIRNGDW TFQVLVMLEM TPRRGEVYTc DATA SEQUENCE HVEHPSLKSP ITVEWKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.783 175.800 -0.028 0.000 0.967 1 F CA 0.000 57.949 58.000 -0.085 0.000 1.383 1 F CB 0.000 38.902 39.000 -0.163 0.000 1.145 2 E N 2.555 122.829 120.200 0.122 0.000 2.415 2 E HA 0.561 4.910 4.350 -0.001 0.000 0.263 2 E C -0.373 176.362 176.600 0.226 0.000 0.995 2 E CA 0.176 56.656 56.400 0.133 0.000 0.915 2 E CB 0.985 30.737 29.700 0.087 0.000 0.951 2 E HN 0.617 nan 8.360 nan 0.000 0.449 3 A N 4.326 127.250 122.820 0.173 0.000 2.312 3 A HA 0.520 4.839 4.320 -0.001 0.000 0.328 3 A C -0.372 177.314 177.584 0.171 0.000 1.158 3 A CA -0.658 51.498 52.037 0.198 0.000 0.821 3 A CB 1.127 20.205 19.000 0.129 0.000 1.170 3 A HN 0.640 nan 8.150 nan 0.000 0.490 4 Q N 0.012 119.933 119.800 0.202 0.000 2.204 4 Q HA 0.632 4.971 4.340 -0.001 0.000 0.254 4 Q C -0.827 175.232 176.000 0.098 0.000 0.981 4 Q CA -0.326 55.530 55.803 0.089 0.000 0.897 4 Q CB 1.418 30.165 28.738 0.015 0.000 1.273 4 Q HN 0.698 nan 8.270 nan 0.000 0.464 5 K N -0.663 119.780 120.400 0.071 0.000 2.482 5 K HA 0.880 5.200 4.320 -0.001 0.000 0.257 5 K C -1.506 175.161 176.600 0.112 0.000 0.969 5 K CA -0.863 55.484 56.287 0.099 0.000 0.842 5 K CB 1.191 33.750 32.500 0.098 0.000 1.359 5 K HN 0.472 nan 8.250 nan 0.000 0.441 6 A N 1.654 124.583 122.820 0.181 0.000 2.340 6 A HA 0.467 4.787 4.320 -0.001 0.000 0.268 6 A C -0.775 176.963 177.584 0.258 0.000 1.100 6 A CA -0.574 51.619 52.037 0.260 0.000 0.803 6 A CB 0.112 19.341 19.000 0.381 0.000 1.043 6 A HN 0.613 nan 8.150 nan 0.000 0.488 7 K N 1.499 121.989 120.400 0.149 0.000 2.265 7 K HA 0.525 4.844 4.320 -0.001 0.000 0.267 7 K C -0.117 176.339 176.600 -0.240 0.000 0.994 7 K CA -0.271 56.004 56.287 -0.020 0.000 0.860 7 K CB 1.867 34.336 32.500 -0.052 0.000 1.099 7 K HN 0.791 nan 8.250 nan 0.000 0.448 8 A N 3.680 126.145 122.820 -0.591 0.000 2.425 8 A HA 0.159 4.478 4.320 -0.001 0.000 0.249 8 A C -0.179 177.157 177.584 -0.412 0.000 1.084 8 A CA -0.473 50.988 52.037 -0.959 0.000 0.781 8 A CB 0.156 18.512 19.000 -1.073 0.000 1.019 8 A HN 0.696 nan 8.150 nan 0.000 0.490 9 N N 1.120 119.566 118.700 -0.423 0.000 2.508 9 N HA 0.212 4.951 4.740 -0.001 0.000 0.285 9 N C -0.245 175.173 175.510 -0.154 0.000 1.144 9 N CA -0.375 52.315 53.050 -0.600 0.000 0.978 9 N CB 1.061 38.525 38.487 -1.706 0.000 1.180 9 N HN 0.701 nan 8.380 nan 0.000 0.484 10 K N 0.640 121.058 120.400 0.030 0.000 2.350 10 K HA 0.301 4.620 4.320 -0.001 0.000 0.279 10 K C -0.332 176.533 176.600 0.442 0.000 1.027 10 K CA -0.442 55.968 56.287 0.205 0.000 0.969 10 K CB 0.449 33.044 32.500 0.158 0.000 0.954 10 K HN 0.628 nan 8.250 nan 0.000 0.474 11 A N 3.575 126.566 122.820 0.285 0.000 2.388 11 A HA 0.286 4.605 4.320 -0.001 0.000 0.257 11 A C -0.103 177.532 177.584 0.084 0.000 1.095 11 A CA -0.695 51.464 52.037 0.203 0.000 0.791 11 A CB 0.551 19.624 19.000 0.121 0.000 1.029 11 A HN 0.545 nan 8.150 nan 0.000 0.489 12 V N 2.141 122.044 119.914 -0.018 0.000 3.385 12 V HA 0.262 4.381 4.120 -0.001 0.000 0.301 12 V C 0.171 176.187 176.094 -0.130 0.000 1.082 12 V CA -0.109 62.119 62.300 -0.120 0.000 1.085 12 V CB 0.975 32.672 31.823 -0.210 0.000 1.152 12 V HN 1.008 nan 8.190 nan 0.000 0.465 31 R N 2.228 122.527 120.500 -0.335 0.000 2.441 31 R HA 0.617 4.956 4.340 -0.001 0.000 0.284 31 R C -0.415 175.440 176.300 -0.742 0.000 1.070 31 R CA -0.595 55.225 56.100 -0.467 0.000 1.047 31 R CB 0.847 30.950 30.300 -0.329 0.000 1.016 31 R HN 0.556 nan 8.270 nan 0.000 0.477 32 H N 1.533 120.284 119.070 -0.531 0.000 2.616 32 H HA 0.445 5.000 4.556 -0.001 0.000 0.353 32 H C -0.883 173.939 175.328 -0.844 0.000 1.170 32 H CA -0.661 55.116 56.048 -0.452 0.000 1.212 32 H CB 1.604 31.247 29.762 -0.198 0.000 1.653 32 H HN 0.458 nan 8.280 nan 0.000 0.537 33 F N 0.225 120.277 119.950 0.170 0.000 2.561 33 F HA 0.356 4.882 4.527 -0.001 0.000 0.313 33 F C -0.381 175.498 175.800 0.130 0.000 1.126 33 F CA -0.817 57.255 58.000 0.120 0.000 0.918 33 F CB 1.802 40.921 39.000 0.199 0.000 1.199 33 F HN 0.073 nan 8.300 nan 0.000 0.444 34 V N 3.246 123.287 119.914 0.211 0.000 2.487 34 V HA 0.401 4.520 4.120 -0.001 0.000 0.298 34 V C -1.312 174.945 176.094 0.272 0.000 1.028 34 V CA -1.084 61.334 62.300 0.196 0.000 0.860 34 V CB 1.826 33.695 31.823 0.077 0.000 0.991 34 V HN 0.700 nan 8.190 nan 0.000 0.427 35 Y N 3.482 123.914 120.300 0.220 0.000 2.468 35 Y HA 0.697 5.246 4.550 -0.001 0.000 0.342 35 Y C -0.160 175.873 175.900 0.222 0.000 1.021 35 Y CA -0.285 57.985 58.100 0.283 0.000 1.079 35 Y CB 1.938 40.586 38.460 0.313 0.000 1.226 35 Y HN 0.691 nan 8.280 nan 0.000 0.460 36 Q N 5.885 125.637 119.800 -0.079 0.000 2.320 36 Q HA 0.397 4.736 4.340 -0.001 0.000 0.272 36 Q C -2.419 173.585 176.000 0.007 0.000 1.023 36 Q CA -0.751 55.086 55.803 0.057 0.000 0.855 36 Q CB 2.121 30.862 28.738 0.005 0.000 1.367 36 Q HN 0.691 nan 8.270 nan 0.000 0.406 37 F N 5.597 125.535 119.950 -0.020 0.000 2.569 37 F HA 0.743 5.269 4.527 -0.001 0.000 0.312 37 F C -1.607 174.104 175.800 -0.149 0.000 1.109 37 F CA -0.615 57.288 58.000 -0.161 0.000 0.919 37 F CB 1.905 40.836 39.000 -0.114 0.000 1.211 37 F HN 0.652 nan 8.300 nan 0.000 0.446 38 M N 4.225 122.962 119.600 -1.438 0.000 2.520 38 M HA 0.649 5.128 4.480 -0.001 0.000 0.280 38 M C -1.462 174.195 176.300 -1.071 0.000 1.232 38 M CA -0.748 53.919 55.300 -1.055 0.000 0.892 38 M CB 1.845 34.163 32.600 -0.470 0.000 1.728 38 M HN 0.828 nan 8.290 nan 0.000 0.475 39 G N 1.869 110.293 108.800 -0.627 0.000 2.468 39 G HA2 0.536 4.495 3.960 -0.001 0.000 0.320 39 G HA3 0.536 4.495 3.960 -0.001 0.000 0.320 39 G C -1.171 173.571 174.900 -0.263 0.000 1.137 39 G CA -0.311 44.574 45.100 -0.358 0.000 0.984 39 G HN 0.790 nan 8.290 nan 0.000 0.462 40 E N 1.364 121.311 120.200 -0.422 0.000 2.134 40 E HA 0.295 4.644 4.350 -0.001 0.000 0.278 40 E C -0.661 175.595 176.600 -0.574 0.000 0.959 40 E CA -0.432 55.675 56.400 -0.488 0.000 0.783 40 E CB 1.594 30.933 29.700 -0.602 0.000 1.095 40 E HN 0.351 nan 8.360 nan 0.000 0.399 41 c N 4.183 122.526 118.600 -0.427 0.000 2.251 41 c HA 0.306 4.875 4.570 -0.001 0.000 0.323 41 c C -0.528 173.129 174.090 -0.721 0.000 1.241 41 c CA -0.703 55.345 56.329 -0.468 0.000 1.601 41 c CB -0.900 41.443 42.510 -0.279 0.000 2.251 41 c HN 0.712 nan 8.230 nan 0.000 0.488 42 Y N 2.372 122.423 120.300 -0.416 0.000 2.434 42 Y HA 0.398 4.948 4.550 0.000 0.000 0.341 42 Y C 0.038 175.706 175.900 -0.387 0.000 0.965 42 Y CA -0.684 57.241 58.100 -0.292 0.000 1.205 42 Y CB 0.341 38.719 38.460 -0.137 0.000 1.121 42 Y HN 0.597 nan 8.280 nan 0.000 0.507 43 F N 1.917 121.972 119.950 0.176 0.000 2.334 43 F HA 0.250 4.776 4.527 -0.001 0.000 0.365 43 F C 0.337 176.164 175.800 0.045 0.000 1.124 43 F CA -0.824 57.199 58.000 0.039 0.000 1.166 43 F CB 0.533 39.508 39.000 -0.043 0.000 1.355 43 F HN 0.285 nan 8.300 nan 0.000 0.532 44 T N 3.305 117.947 114.554 0.146 0.000 2.747 44 T HA 0.141 4.490 4.350 -0.001 0.000 0.301 44 T C 0.293 175.038 174.700 0.074 0.000 0.952 44 T CA -0.591 61.566 62.100 0.094 0.000 0.983 44 T CB -0.029 68.867 68.868 0.046 0.000 0.930 44 T HN 0.781 nan 8.240 nan 0.000 0.494 45 N N 2.784 121.533 118.700 0.081 0.000 2.729 45 N HA -0.180 4.560 4.740 -0.001 0.000 0.259 45 N C 0.733 176.272 175.510 0.047 0.000 1.119 45 N CA 0.012 53.098 53.050 0.060 0.000 0.679 45 N CB -1.128 37.382 38.487 0.038 0.000 0.892 45 N HN 1.193 nan 8.380 nan 0.000 0.558 46 G N 1.037 109.879 108.800 0.071 0.000 2.581 46 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.291 46 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.291 46 G C 0.642 175.367 174.900 -0.291 0.000 1.277 46 G CA 0.813 45.900 45.100 -0.022 0.000 0.959 46 G HN 0.829 nan 8.290 nan 0.000 0.554 47 T N -0.385 113.933 114.554 -0.394 0.000 3.118 47 T HA 0.048 4.398 4.350 -0.001 0.000 0.260 47 T C 2.167 176.828 174.700 -0.065 0.000 1.139 47 T CA 1.910 63.839 62.100 -0.286 0.000 1.085 47 T CB -0.215 68.532 68.868 -0.201 0.000 0.934 47 T HN 0.561 nan 8.240 nan 0.000 0.518 48 Q N 1.401 121.181 119.800 -0.034 0.000 2.077 48 Q HA 0.002 4.341 4.340 -0.001 0.000 0.206 48 Q C 1.143 177.148 176.000 0.007 0.000 0.989 48 Q CA 1.475 57.278 55.803 0.001 0.000 0.853 48 Q CB 0.044 28.788 28.738 0.011 0.000 0.907 48 Q HN 0.470 nan 8.270 nan 0.000 0.418 49 R N -0.347 120.160 120.500 0.011 0.000 2.621 49 R HA 0.576 4.915 4.340 -0.001 0.000 0.292 49 R C -1.427 174.880 176.300 0.012 0.000 0.969 49 R CA -0.444 55.664 56.100 0.014 0.000 0.887 49 R CB 0.953 31.263 30.300 0.016 0.000 1.180 49 R HN 0.149 nan 8.270 nan 0.000 0.450 50 I N 3.696 124.261 120.570 -0.008 0.000 2.534 50 I HA 0.407 4.576 4.170 -0.001 0.000 0.288 50 I C -0.573 175.522 176.117 -0.038 0.000 1.077 50 I CA -0.814 60.444 61.300 -0.070 0.000 1.051 50 I CB 2.250 40.202 38.000 -0.080 0.000 1.234 50 I HN 0.485 nan 8.210 nan 0.000 0.425 51 R N 5.055 125.535 120.500 -0.032 0.000 2.437 51 R HA 0.458 4.797 4.340 -0.001 0.000 0.310 51 R C -1.971 174.356 176.300 0.045 0.000 0.955 51 R CA -0.624 55.505 56.100 0.048 0.000 0.851 51 R CB 1.919 32.288 30.300 0.116 0.000 1.161 51 R HN 0.575 nan 8.270 nan 0.000 0.446 52 Y N 4.128 124.375 120.300 -0.090 0.000 2.364 52 Y HA 0.498 5.047 4.550 -0.001 0.000 0.340 52 Y C -1.436 174.418 175.900 -0.077 0.000 0.975 52 Y CA -0.547 57.489 58.100 -0.106 0.000 1.089 52 Y CB 1.523 39.979 38.460 -0.007 0.000 1.192 52 Y HN 0.243 nan 8.280 nan 0.000 0.454 53 V N 4.732 124.255 119.914 -0.652 0.000 2.808 53 V HA 0.525 4.644 4.120 -0.001 0.000 0.308 53 V C -0.676 175.055 176.094 -0.605 0.000 1.099 53 V CA -0.697 61.303 62.300 -0.499 0.000 0.920 53 V CB 2.249 33.941 31.823 -0.219 0.000 1.014 53 V HN 0.849 nan 8.190 nan 0.000 0.425 54 T N 1.873 116.236 114.554 -0.317 0.000 2.856 54 T HA 0.811 5.160 4.350 -0.001 0.000 0.283 54 T C -0.634 174.026 174.700 -0.067 0.000 1.008 54 T CA -0.920 61.032 62.100 -0.246 0.000 0.997 54 T CB 1.797 70.708 68.868 0.073 0.000 0.992 54 T HN 0.612 nan 8.240 nan 0.000 0.454 55 R N 1.502 121.851 120.500 -0.253 0.000 2.534 55 R HA 0.492 4.831 4.340 -0.001 0.000 0.301 55 R C -1.532 174.666 176.300 -0.169 0.000 0.961 55 R CA -0.813 55.230 56.100 -0.095 0.000 0.871 55 R CB 1.714 31.941 30.300 -0.122 0.000 1.170 55 R HN 0.629 nan 8.270 nan 0.000 0.446 56 Y N 2.911 123.222 120.300 0.019 0.000 2.356 56 Y HA 0.433 4.982 4.550 -0.002 0.000 0.334 56 Y C -0.206 175.621 175.900 -0.122 0.000 0.958 56 Y CA -0.734 57.370 58.100 0.006 0.000 1.196 56 Y CB 1.077 39.484 38.460 -0.087 0.000 1.137 56 Y HN 0.361 nan 8.280 nan 0.000 0.485 57 I N 4.094 124.650 120.570 -0.024 0.000 2.433 57 I HA 0.253 4.422 4.170 -0.001 0.000 0.292 57 I C -1.226 174.862 176.117 -0.049 0.000 1.001 57 I CA -0.954 60.376 61.300 0.049 0.000 1.119 57 I CB 1.468 39.460 38.000 -0.012 0.000 1.289 57 I HN 0.437 nan 8.210 nan 0.000 0.438 58 Y N 6.791 127.135 120.300 0.074 0.000 2.376 58 Y HA 0.449 4.998 4.550 -0.001 0.000 0.326 58 Y C -0.188 175.770 175.900 0.098 0.000 0.970 58 Y CA -1.166 56.973 58.100 0.065 0.000 1.248 58 Y CB 0.635 39.115 38.460 0.033 0.000 1.117 58 Y HN 0.631 nan 8.280 nan 0.000 0.476 59 N N 5.827 124.313 118.700 -0.357 0.000 2.610 59 N HA -0.233 4.507 4.740 -0.001 0.000 0.271 59 N C 0.097 175.531 175.510 -0.126 0.000 1.146 59 N CA 1.211 54.070 53.050 -0.318 0.000 0.711 59 N CB -0.505 37.670 38.487 -0.520 0.000 0.883 59 N HN 0.998 nan 8.380 nan 0.000 0.548 60 R N -1.700 118.763 120.500 -0.062 0.000 3.952 60 R HA -0.282 4.057 4.340 -0.001 0.000 0.310 60 R C 0.143 176.451 176.300 0.013 0.000 1.248 60 R CA 1.733 57.820 56.100 -0.022 0.000 0.912 60 R CB -1.110 29.173 30.300 -0.028 0.000 1.290 60 R HN 0.735 nan 8.270 nan 0.000 0.549 61 E N 1.587 121.816 120.200 0.049 0.000 2.145 61 E HA 0.141 4.491 4.350 -0.001 0.000 0.262 61 E C -0.811 175.907 176.600 0.195 0.000 0.883 61 E CA -0.399 56.066 56.400 0.109 0.000 0.748 61 E CB 1.124 30.897 29.700 0.122 0.000 1.140 61 E HN 0.177 nan 8.360 nan 0.000 0.417 62 E N 4.523 124.810 120.200 0.145 0.000 2.292 62 E HA -0.064 4.285 4.350 -0.001 0.000 0.265 62 E C -0.188 176.535 176.600 0.204 0.000 1.093 62 E CA 0.044 56.531 56.400 0.146 0.000 0.922 62 E CB 0.327 30.072 29.700 0.074 0.000 1.001 62 E HN 0.645 nan 8.360 nan 0.000 0.444 63 Y N 3.014 123.399 120.300 0.142 0.000 2.507 63 Y HA 0.377 4.926 4.550 -0.001 0.000 0.263 63 Y C -0.256 175.711 175.900 0.113 0.000 1.093 63 Y CA -0.366 57.806 58.100 0.120 0.000 1.285 63 Y CB 0.513 39.046 38.460 0.122 0.000 1.115 63 Y HN 0.099 nan 8.280 nan 0.000 0.533 64 V N 1.830 121.540 119.914 -0.340 0.000 3.087 64 V HA 0.586 4.705 4.120 -0.001 0.000 0.306 64 V C -1.051 175.102 176.094 0.098 0.000 1.187 64 V CA -1.203 61.003 62.300 -0.156 0.000 0.999 64 V CB 2.433 34.042 31.823 -0.356 0.000 1.049 64 V HN 0.293 nan 8.190 nan 0.000 0.431 65 R N 1.760 122.394 120.500 0.222 0.000 2.629 65 R HA 0.439 4.778 4.340 -0.001 0.000 0.266 65 R C -2.508 174.003 176.300 0.351 0.000 1.051 65 R CA -0.618 55.664 56.100 0.302 0.000 0.895 65 R CB 2.236 32.618 30.300 0.136 0.000 1.246 65 R HN 0.775 nan 8.270 nan 0.000 0.459 66 Y N 3.234 123.668 120.300 0.223 0.000 2.356 66 Y HA 0.354 4.904 4.550 -0.000 0.000 0.334 66 Y C -1.160 174.718 175.900 -0.036 0.000 0.958 66 Y CA -0.724 57.400 58.100 0.039 0.000 1.196 66 Y CB 1.206 39.597 38.460 -0.116 0.000 1.137 66 Y HN 0.515 nan 8.280 nan 0.000 0.485 67 D N 3.691 123.669 120.400 -0.703 0.000 2.303 67 D HA 0.081 4.720 4.640 -0.001 0.000 0.236 67 D C 0.965 176.768 176.300 -0.828 0.000 1.068 67 D CA 0.173 53.823 54.000 -0.583 0.000 0.830 67 D CB 2.201 42.844 40.800 -0.262 0.000 1.109 67 D HN 0.743 nan 8.370 nan 0.000 0.496 68 S N 3.297 118.640 115.700 -0.595 0.000 2.392 68 S HA -0.227 4.242 4.470 -0.001 0.000 0.232 68 S C 1.020 175.519 174.600 -0.170 0.000 1.041 68 S CA 1.502 59.538 58.200 -0.274 0.000 1.026 68 S CB 0.015 63.223 63.200 0.012 0.000 0.845 68 S HN 0.476 nan 8.310 nan 0.000 0.465 69 D N 0.083 120.394 120.400 -0.149 0.000 2.348 69 D HA 0.063 4.702 4.640 -0.001 0.000 0.216 69 D C 1.591 177.839 176.300 -0.087 0.000 0.970 69 D CA 0.549 54.498 54.000 -0.084 0.000 0.889 69 D CB 0.126 40.889 40.800 -0.061 0.000 0.912 69 D HN 0.410 nan 8.370 nan 0.000 0.524 70 V N -1.165 118.662 119.914 -0.144 0.000 3.621 70 V HA 0.261 4.380 4.120 -0.001 0.000 0.263 70 V C 1.902 177.968 176.094 -0.046 0.000 1.272 70 V CA 0.725 62.973 62.300 -0.087 0.000 1.080 70 V CB 0.381 32.149 31.823 -0.092 0.000 0.816 70 V HN 0.275 nan 8.190 nan 0.000 0.451 71 G N 1.572 110.329 108.800 -0.073 0.000 2.205 71 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.261 71 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.261 71 G C 0.143 175.213 174.900 0.283 0.000 0.980 71 G CA 0.714 45.879 45.100 0.107 0.000 0.632 71 G HN 0.738 nan 8.290 nan 0.000 0.533 72 E N -1.291 119.026 120.200 0.196 0.000 2.456 72 E HA 0.608 4.957 4.350 -0.001 0.000 0.278 72 E C -0.838 175.931 176.600 0.282 0.000 1.034 72 E CA -1.256 55.313 56.400 0.283 0.000 0.846 72 E CB 0.597 30.407 29.700 0.184 0.000 1.460 72 E HN 0.182 nan 8.360 nan 0.000 0.463 73 H N 0.732 120.037 119.070 0.391 0.000 2.732 73 H HA 0.372 4.927 4.556 -0.001 0.000 0.351 73 H C -0.259 175.177 175.328 0.181 0.000 1.090 73 H CA -0.046 56.208 56.048 0.344 0.000 1.431 73 H CB 0.711 30.722 29.762 0.414 0.000 1.447 73 H HN 0.192 nan 8.280 nan 0.000 0.582 74 R N 0.771 121.424 120.500 0.254 0.000 2.673 74 R HA 0.444 4.783 4.340 -0.001 0.000 0.281 74 R C -0.827 175.528 176.300 0.092 0.000 0.991 74 R CA -1.020 55.158 56.100 0.130 0.000 0.896 74 R CB 2.215 32.563 30.300 0.081 0.000 1.201 74 R HN 0.703 nan 8.270 nan 0.000 0.457 75 A N 2.178 125.030 122.820 0.053 0.000 2.302 75 A HA 0.215 4.534 4.320 -0.001 0.000 0.295 75 A C 1.150 178.767 177.584 0.055 0.000 1.235 75 A CA -0.414 51.647 52.037 0.040 0.000 0.876 75 A CB 0.514 19.529 19.000 0.026 0.000 1.133 75 A HN 0.603 nan 8.150 nan 0.000 0.533 76 V N 2.904 122.858 119.914 0.066 0.000 2.719 76 V HA 0.076 4.195 4.120 -0.001 0.000 0.252 76 V C 0.938 177.079 176.094 0.079 0.000 1.065 76 V CA 2.434 64.774 62.300 0.068 0.000 1.086 76 V CB -0.700 31.164 31.823 0.069 0.000 0.700 76 V HN 1.103 nan 8.190 nan 0.000 0.467 77 T N -3.641 110.977 114.554 0.106 0.000 2.831 77 T HA 0.463 4.813 4.350 -0.001 0.000 0.287 77 T C 0.437 175.191 174.700 0.090 0.000 1.070 77 T CA 0.086 62.247 62.100 0.102 0.000 1.010 77 T CB 1.674 70.623 68.868 0.134 0.000 1.264 77 T HN 0.043 nan 8.240 nan 0.000 0.532 78 E N -0.544 119.697 120.200 0.067 0.000 2.347 78 E HA 0.122 4.471 4.350 -0.001 0.000 0.196 78 E C 1.591 178.216 176.600 0.042 0.000 1.008 78 E CA 0.259 56.685 56.400 0.043 0.000 0.852 78 E CB -0.332 29.384 29.700 0.028 0.000 0.783 78 E HN 0.542 nan 8.360 nan 0.000 0.505 79 L N -1.097 120.167 121.223 0.068 0.000 2.551 79 L HA 0.139 4.478 4.340 -0.001 0.000 0.228 79 L C 1.503 178.429 176.870 0.094 0.000 1.153 79 L CA 1.346 56.203 54.840 0.030 0.000 0.851 79 L CB 0.040 42.103 42.059 0.007 0.000 0.959 79 L HN 0.146 nan 8.230 nan 0.000 0.451 80 G N -1.851 107.063 108.800 0.190 0.000 3.377 80 G HA2 0.022 3.981 3.960 -0.001 0.000 0.257 80 G HA3 0.022 3.981 3.960 -0.001 0.000 0.257 80 G C 1.479 176.387 174.900 0.014 0.000 1.038 80 G CA -0.032 45.214 45.100 0.243 0.000 0.809 80 G HN 0.263 nan 8.290 nan 0.000 0.526 81 R N 0.835 121.333 120.500 -0.003 0.000 2.081 81 R HA -0.028 4.311 4.340 -0.001 0.000 0.235 81 R C -0.425 175.816 176.300 -0.098 0.000 1.131 81 R CA 1.433 57.508 56.100 -0.041 0.000 0.960 81 R CB -0.602 29.686 30.300 -0.021 0.000 0.856 81 R HN 0.246 nan 8.270 nan 0.000 0.436 82 P HA -0.140 nan 4.420 nan 0.000 0.211 82 P C 0.463 177.597 177.300 -0.277 0.000 1.179 82 P CA 1.463 64.469 63.100 -0.157 0.000 0.910 82 P CB -0.106 31.506 31.700 -0.145 0.000 0.785 83 D N -0.531 119.605 120.400 -0.439 0.000 2.126 83 D HA -0.216 4.423 4.640 -0.001 0.000 0.190 83 D C 2.006 177.577 176.300 -1.216 0.000 1.001 83 D CA 1.937 55.315 54.000 -1.038 0.000 0.841 83 D CB -1.156 38.901 40.800 -1.239 0.000 0.949 83 D HN 0.061 nan 8.370 nan 0.000 0.446 84 A N 1.260 123.663 122.820 -0.695 0.000 1.869 84 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 84 A C 2.123 179.614 177.584 -0.154 0.000 1.203 84 A CA 2.199 54.046 52.037 -0.318 0.000 0.638 84 A CB -0.836 18.105 19.000 -0.099 0.000 0.831 84 A HN 0.290 nan 8.150 nan 0.000 0.450 85 E N -1.858 118.274 120.200 -0.114 0.000 2.070 85 E HA -0.253 4.096 4.350 -0.001 0.000 0.197 85 E C 1.984 178.604 176.600 0.034 0.000 1.004 85 E CA 1.683 58.074 56.400 -0.016 0.000 0.805 85 E CB -0.381 29.314 29.700 -0.010 0.000 0.744 85 E HN 0.756 nan 8.360 nan 0.000 0.451 86 Y N 0.279 120.477 120.300 -0.169 0.000 2.224 86 Y HA -0.222 4.327 4.550 -0.001 0.000 0.289 86 Y C 1.732 177.677 175.900 0.074 0.000 1.146 86 Y CA 1.175 59.221 58.100 -0.089 0.000 1.182 86 Y CB -0.288 38.078 38.460 -0.156 0.000 0.983 86 Y HN 0.144 nan 8.280 nan 0.000 0.524 87 W N 0.369 121.541 121.300 -0.214 0.000 2.467 87 W HA -0.090 4.569 4.660 -0.002 0.000 0.275 87 W C 1.844 178.304 176.519 -0.098 0.000 1.239 87 W CA 0.817 57.992 57.345 -0.284 0.000 1.266 87 W CB -1.121 28.099 29.460 -0.401 0.000 1.112 87 W HN 0.174 nan 8.180 nan 0.000 0.576 88 N N -0.065 118.755 118.700 0.201 0.000 2.376 88 N HA -0.106 4.633 4.740 -0.001 0.000 0.177 88 N C 1.905 177.460 175.510 0.075 0.000 1.024 88 N CA 1.533 54.682 53.050 0.164 0.000 0.893 88 N CB -0.471 38.113 38.487 0.160 0.000 0.980 88 N HN 0.105 nan 8.380 nan 0.000 0.439 89 S N 0.346 116.069 115.700 0.038 0.000 2.371 89 S HA -0.008 4.461 4.470 -0.001 0.000 0.224 89 S C 0.841 175.434 174.600 -0.011 0.000 1.029 89 S CA 0.505 58.722 58.200 0.028 0.000 0.978 89 S CB -0.111 63.132 63.200 0.072 0.000 0.833 89 S HN 0.058 nan 8.310 nan 0.000 0.466 90 Q N 2.223 121.964 119.800 -0.098 0.000 2.361 90 Q HA 0.357 4.696 4.340 -0.001 0.000 0.250 90 Q C -2.064 173.900 176.000 -0.060 0.000 1.023 90 Q CA -2.326 53.411 55.803 -0.110 0.000 0.915 90 Q CB 0.809 29.392 28.738 -0.258 0.000 1.238 90 Q HN 0.255 nan 8.270 nan 0.000 0.451 91 P HA -0.218 nan 4.420 nan 0.000 0.217 91 P C 0.495 177.777 177.300 -0.030 0.000 1.148 91 P CA 1.353 64.443 63.100 -0.016 0.000 0.828 91 P CB 0.531 32.227 31.700 -0.007 0.000 0.783 92 E N -0.389 119.786 120.200 -0.041 0.000 2.031 92 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 92 E C 2.004 178.563 176.600 -0.067 0.000 0.994 92 E CA 1.128 57.499 56.400 -0.049 0.000 0.800 92 E CB -1.233 28.439 29.700 -0.047 0.000 0.752 92 E HN 0.260 nan 8.360 nan 0.000 0.447 93 I N 0.421 120.938 120.570 -0.087 0.000 2.142 93 I HA -0.222 3.948 4.170 -0.001 0.000 0.240 93 I C 2.313 178.383 176.117 -0.078 0.000 1.078 93 I CA 0.663 61.893 61.300 -0.116 0.000 1.343 93 I CB -0.325 37.572 38.000 -0.171 0.000 1.046 93 I HN 0.100 nan 8.210 nan 0.000 0.405 94 L N 0.841 122.049 121.223 -0.026 0.000 2.043 94 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 94 L C 2.421 179.238 176.870 -0.088 0.000 1.075 94 L CA 1.991 56.823 54.840 -0.013 0.000 0.752 94 L CB -0.846 41.233 42.059 0.035 0.000 0.891 94 L HN 0.205 nan 8.230 nan 0.000 0.432 95 E N -0.538 119.623 120.200 -0.065 0.000 2.107 95 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 95 E C 2.306 178.848 176.600 -0.095 0.000 0.982 95 E CA 0.403 56.761 56.400 -0.069 0.000 0.809 95 E CB -0.165 29.509 29.700 -0.044 0.000 0.756 95 E HN 0.405 nan 8.360 nan 0.000 0.459 96 R N 0.449 120.891 120.500 -0.097 0.000 2.082 96 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 96 R C 2.110 178.334 176.300 -0.128 0.000 1.136 96 R CA 2.091 58.130 56.100 -0.100 0.000 0.935 96 R CB -0.824 29.417 30.300 -0.099 0.000 0.842 96 R HN 0.128 nan 8.270 nan 0.000 0.430 97 T N 1.036 115.489 114.554 -0.168 0.000 2.622 97 T HA -0.210 4.139 4.350 -0.001 0.000 0.266 97 T C 1.858 176.352 174.700 -0.345 0.000 1.047 97 T CA 1.930 63.889 62.100 -0.236 0.000 1.159 97 T CB -0.410 68.252 68.868 -0.344 0.000 0.863 97 T HN 0.387 nan 8.240 nan 0.000 0.422 98 R N 1.626 121.853 120.500 -0.455 0.000 2.134 98 R HA -0.176 4.164 4.340 -0.001 0.000 0.248 98 R C 2.390 178.625 176.300 -0.108 0.000 1.143 98 R CA 1.977 57.911 56.100 -0.277 0.000 0.957 98 R CB -0.766 29.460 30.300 -0.124 0.000 0.867 98 R HN 0.368 nan 8.270 nan 0.000 0.441 99 A N 0.484 123.233 122.820 -0.118 0.000 2.070 99 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 99 A C 1.792 179.280 177.584 -0.161 0.000 1.159 99 A CA 1.602 53.577 52.037 -0.103 0.000 0.656 99 A CB -0.475 18.474 19.000 -0.085 0.000 0.800 99 A HN 0.630 nan 8.150 nan 0.000 0.453 100 E N -0.782 119.276 120.200 -0.237 0.000 2.331 100 E HA -0.190 4.160 4.350 -0.001 0.000 0.199 100 E C 1.655 177.867 176.600 -0.647 0.000 1.008 100 E CA 0.736 56.901 56.400 -0.392 0.000 0.843 100 E CB -0.239 29.245 29.700 -0.361 0.000 0.761 100 E HN 0.557 nan 8.360 nan 0.000 0.507 101 L N 1.016 121.920 121.223 -0.531 0.000 2.127 101 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 101 L C 0.821 177.578 176.870 -0.189 0.000 1.089 101 L CA 2.040 56.647 54.840 -0.388 0.000 0.757 101 L CB -0.079 41.921 42.059 -0.099 0.000 0.899 101 L HN 0.030 nan 8.230 nan 0.000 0.434 102 D N -2.495 117.829 120.400 -0.126 0.000 2.652 102 D HA -0.049 4.590 4.640 -0.001 0.000 0.261 102 D C 1.926 178.226 176.300 0.000 0.000 1.024 102 D CA 1.133 55.116 54.000 -0.027 0.000 0.958 102 D CB -0.462 40.330 40.800 -0.014 0.000 1.113 102 D HN 0.315 nan 8.370 nan 0.000 0.471 103 T N -0.927 113.594 114.554 -0.056 0.000 2.996 103 T HA -0.099 4.250 4.350 -0.001 0.000 0.271 103 T C 1.597 176.268 174.700 -0.048 0.000 1.126 103 T CA 0.936 62.994 62.100 -0.070 0.000 1.103 103 T CB -0.252 68.553 68.868 -0.105 0.000 0.870 103 T HN 0.053 nan 8.240 nan 0.000 0.528 104 V N -0.847 119.047 119.914 -0.033 0.000 3.449 104 V HA 0.104 4.224 4.120 -0.001 0.000 0.208 104 V C 2.797 178.974 176.094 0.138 0.000 1.269 104 V CA 0.084 62.406 62.300 0.038 0.000 1.301 104 V CB -0.741 31.059 31.823 -0.038 0.000 1.306 104 V HN 0.455 nan 8.190 nan 0.000 0.531 105 c N 0.874 119.504 118.600 0.051 0.000 2.437 105 c HA -0.181 4.388 4.570 -0.001 0.000 0.284 105 c C 2.858 177.193 174.090 0.409 0.000 1.208 105 c CA 2.060 58.521 56.329 0.219 0.000 1.764 105 c CB -1.057 41.442 42.510 -0.017 0.000 2.039 105 c HN 0.560 nan 8.230 nan 0.000 0.444 106 R N -0.151 120.511 120.500 0.270 0.000 2.103 106 R HA -0.224 4.115 4.340 -0.001 0.000 0.242 106 R C 2.220 178.666 176.300 0.244 0.000 1.142 106 R CA 2.388 58.644 56.100 0.260 0.000 0.960 106 R CB -0.661 29.727 30.300 0.146 0.000 0.858 106 R HN 0.802 nan 8.270 nan 0.000 0.439 107 H N 0.588 119.736 119.070 0.130 0.000 2.290 107 H HA -0.077 4.478 4.556 -0.001 0.000 0.298 107 H C 1.759 177.166 175.328 0.131 0.000 1.087 107 H CA 2.408 58.519 56.048 0.104 0.000 1.291 107 H CB -0.141 29.657 29.762 0.060 0.000 1.369 107 H HN 0.262 nan 8.280 nan 0.000 0.492 108 N N -0.495 118.295 118.700 0.150 0.000 2.188 108 N HA -0.183 4.557 4.740 -0.001 0.000 0.184 108 N C 1.767 177.295 175.510 0.029 0.000 1.018 108 N CA 1.300 54.396 53.050 0.076 0.000 0.858 108 N CB -0.716 37.886 38.487 0.192 0.000 0.989 108 N HN 0.436 nan 8.380 nan 0.000 0.426 109 Y N 2.070 122.338 120.300 -0.053 0.000 2.070 109 Y HA -0.140 4.409 4.550 -0.001 0.000 0.279 109 Y C 2.082 177.906 175.900 -0.127 0.000 1.134 109 Y CA 1.708 59.670 58.100 -0.231 0.000 1.113 109 Y CB -0.285 37.895 38.460 -0.467 0.000 0.981 109 Y HN 0.071 nan 8.280 nan 0.000 0.487 110 E N -0.503 119.825 120.200 0.212 0.000 2.401 110 E HA -0.096 4.253 4.350 -0.001 0.000 0.199 110 E C 1.646 178.279 176.600 0.055 0.000 1.023 110 E CA 0.626 57.116 56.400 0.151 0.000 0.859 110 E CB -0.174 29.610 29.700 0.140 0.000 0.780 110 E HN 0.650 nan 8.360 nan 0.000 0.523 111 G N 0.828 109.593 108.800 -0.057 0.000 2.508 111 G HA2 0.008 3.967 3.960 -0.001 0.000 0.217 111 G HA3 0.008 3.967 3.960 -0.001 0.000 0.217 111 G C -1.382 173.459 174.900 -0.098 0.000 2.004 111 G CA -0.216 44.844 45.100 -0.066 0.000 0.750 111 G HN -0.020 nan 8.290 nan 0.000 0.730 112 P HA -0.050 nan 4.420 nan 0.000 0.215 112 P C 1.681 178.845 177.300 -0.228 0.000 1.157 112 P CA 1.286 64.281 63.100 -0.174 0.000 0.868 112 P CB 0.130 31.804 31.700 -0.042 0.000 0.788 113 E N -0.702 119.381 120.200 -0.195 0.000 2.007 113 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 113 E C 2.056 178.484 176.600 -0.288 0.000 0.999 113 E CA 1.505 57.749 56.400 -0.259 0.000 0.811 113 E CB -1.715 27.758 29.700 -0.378 0.000 0.762 113 E HN 0.192 nan 8.360 nan 0.000 0.450 114 T N 1.016 115.400 114.554 -0.283 0.000 2.848 114 T HA -0.160 4.189 4.350 -0.001 0.000 0.269 114 T C 1.075 175.648 174.700 -0.212 0.000 1.081 114 T CA 1.206 63.179 62.100 -0.211 0.000 1.125 114 T CB -0.264 68.576 68.868 -0.046 0.000 0.848 114 T HN 0.319 nan 8.240 nan 0.000 0.503 115 H N -1.204 117.625 119.070 -0.402 0.000 2.528 115 H HA 0.318 4.874 4.556 -0.001 0.000 0.282 115 H C 1.556 176.619 175.328 -0.442 0.000 1.097 115 H CA 0.096 55.861 56.048 -0.472 0.000 1.121 115 H CB 0.849 30.100 29.762 -0.852 0.000 1.590 115 H HN 0.201 nan 8.280 nan 0.000 0.553 116 T N -1.636 112.756 114.554 -0.270 0.000 3.536 116 T HA 0.024 4.374 4.350 -0.001 0.000 0.242 116 T C 1.846 176.364 174.700 -0.303 0.000 0.980 116 T CA 0.519 62.444 62.100 -0.292 0.000 1.132 116 T CB -0.074 68.614 68.868 -0.300 0.000 1.185 116 T HN 0.099 nan 8.240 nan 0.000 0.374 117 S N 1.504 117.040 115.700 -0.273 0.000 2.325 117 S HA 0.211 4.680 4.470 -0.001 0.000 0.214 117 S C 1.951 176.491 174.600 -0.100 0.000 1.031 117 S CA 1.047 59.119 58.200 -0.213 0.000 0.972 117 S CB -0.588 62.586 63.200 -0.043 0.000 0.908 117 S HN 0.411 nan 8.310 nan 0.000 0.453 118 L N 1.517 122.661 121.223 -0.132 0.000 2.456 118 L HA -0.137 4.202 4.340 -0.001 0.000 0.225 118 L C 1.918 178.730 176.870 -0.096 0.000 1.142 118 L CA 1.165 55.934 54.840 -0.118 0.000 0.796 118 L CB -0.433 41.464 42.059 -0.270 0.000 0.920 118 L HN 0.365 nan 8.230 nan 0.000 0.446 119 R N -0.469 119.951 120.500 -0.132 0.000 2.629 119 R HA 0.186 4.525 4.340 -0.001 0.000 0.386 119 R C 0.540 176.778 176.300 -0.104 0.000 1.071 119 R CA -0.447 55.579 56.100 -0.123 0.000 1.104 119 R CB 0.158 30.349 30.300 -0.181 0.000 1.370 119 R HN 0.002 nan 8.270 nan 0.000 0.574 120 R N 1.485 121.934 120.500 -0.085 0.000 2.346 120 R HA 0.379 4.718 4.340 -0.001 0.000 0.311 120 R C -1.510 174.822 176.300 0.052 0.000 0.983 120 R CA -0.563 55.481 56.100 -0.093 0.000 0.880 120 R CB 1.047 31.195 30.300 -0.255 0.000 1.100 120 R HN 0.141 nan 8.270 nan 0.000 0.453 121 L N 3.535 124.789 121.223 0.051 0.000 2.438 121 L HA 0.407 4.746 4.340 -0.001 0.000 0.270 121 L C -1.024 175.929 176.870 0.137 0.000 0.972 121 L CA -0.359 54.552 54.840 0.118 0.000 0.831 121 L CB 2.111 44.191 42.059 0.036 0.000 1.273 121 L HN 0.630 nan 8.230 nan 0.000 0.405 122 E N 3.205 123.558 120.200 0.256 0.000 2.210 122 E HA 0.409 4.758 4.350 -0.001 0.000 0.266 122 E C -1.089 175.711 176.600 0.333 0.000 0.883 122 E CA -0.617 55.934 56.400 0.253 0.000 0.761 122 E CB 2.202 32.068 29.700 0.278 0.000 1.156 122 E HN 0.470 nan 8.360 nan 0.000 0.412 123 Q N 3.231 123.167 119.800 0.228 0.000 2.261 123 Q HA 0.323 4.662 4.340 -0.001 0.000 0.252 123 Q C -1.991 174.122 176.000 0.188 0.000 0.915 123 Q CA -1.807 54.127 55.803 0.219 0.000 0.915 123 Q CB 1.114 29.922 28.738 0.118 0.000 1.204 123 Q HN 0.221 nan 8.270 nan 0.000 0.421 124 P HA -0.020 nan 4.420 nan 0.000 0.271 124 P C -0.789 176.519 177.300 0.013 0.000 1.233 124 P CA -0.203 62.908 63.100 0.018 0.000 0.789 124 P CB 0.674 32.199 31.700 -0.290 0.000 0.951 125 N N 0.764 119.475 118.700 0.017 0.000 2.800 125 N HA 0.214 4.953 4.740 -0.001 0.000 0.240 125 N C -0.702 174.797 175.510 -0.019 0.000 1.096 125 N CA -0.343 52.715 53.050 0.013 0.000 0.877 125 N CB 0.672 39.183 38.487 0.040 0.000 1.138 125 N HN 0.100 nan 8.380 nan 0.000 0.509 126 V N 1.417 121.301 119.914 -0.051 0.000 2.649 126 V HA 0.482 4.602 4.120 -0.001 0.000 0.292 126 V C 0.536 176.613 176.094 -0.028 0.000 1.055 126 V CA -0.502 61.754 62.300 -0.075 0.000 1.023 126 V CB 1.300 33.051 31.823 -0.122 0.000 0.992 126 V HN 0.324 nan 8.190 nan 0.000 0.480 127 V N 2.700 122.599 119.914 -0.024 0.000 2.852 127 V HA 0.573 4.692 4.120 -0.001 0.000 0.300 127 V C -0.919 175.188 176.094 0.021 0.000 1.205 127 V CA -0.698 61.612 62.300 0.016 0.000 0.940 127 V CB 1.569 33.406 31.823 0.024 0.000 1.047 127 V HN 0.638 nan 8.190 nan 0.000 0.429 128 I N 3.023 123.631 120.570 0.062 0.000 2.353 128 I HA 0.699 4.868 4.170 -0.001 0.000 0.293 128 I C 0.331 176.421 176.117 -0.045 0.000 0.992 128 I CA 0.013 61.353 61.300 0.067 0.000 1.268 128 I CB 1.788 39.896 38.000 0.180 0.000 1.387 128 I HN 0.839 nan 8.210 nan 0.000 0.478 129 S N 6.693 122.330 115.700 -0.105 0.000 2.548 129 S HA 0.722 5.191 4.470 -0.001 0.000 0.286 129 S C -0.852 173.577 174.600 -0.286 0.000 1.098 129 S CA -0.778 57.320 58.200 -0.169 0.000 0.930 129 S CB 1.499 64.655 63.200 -0.073 0.000 1.070 129 S HN 0.521 nan 8.310 nan 0.000 0.480 130 L N 1.950 122.976 121.223 -0.329 0.000 2.329 130 L HA 0.702 5.041 4.340 -0.001 0.000 0.279 130 L C 0.813 177.572 176.870 -0.185 0.000 1.014 130 L CA -0.699 53.932 54.840 -0.349 0.000 0.814 130 L CB 1.538 43.329 42.059 -0.447 0.000 1.257 130 L HN 0.585 nan 8.230 nan 0.000 0.424 131 S N 2.141 117.742 115.700 -0.165 0.000 2.462 131 S HA 0.005 4.474 4.470 -0.001 0.000 0.219 131 S C 0.948 175.495 174.600 -0.089 0.000 1.048 131 S CA 0.770 58.905 58.200 -0.108 0.000 1.119 131 S CB -0.259 62.879 63.200 -0.103 0.000 1.100 131 S HN 0.630 nan 8.310 nan 0.000 0.411 132 R N 1.663 122.104 120.500 -0.098 0.000 2.577 132 R HA 0.377 4.716 4.340 -0.001 0.000 0.269 132 R C 0.264 176.532 176.300 -0.054 0.000 1.084 132 R CA -0.067 55.985 56.100 -0.079 0.000 1.163 132 R CB -0.343 29.894 30.300 -0.105 0.000 1.100 132 R HN 0.305 nan 8.270 nan 0.000 0.547 133 T N 1.542 116.076 114.554 -0.033 0.000 2.908 133 T HA -0.088 4.261 4.350 -0.001 0.000 0.325 133 T C 0.586 175.301 174.700 0.024 0.000 1.092 133 T CA 0.109 62.210 62.100 0.003 0.000 1.125 133 T CB 0.209 69.076 68.868 -0.002 0.000 1.016 133 T HN 0.339 nan 8.240 nan 0.000 0.550 134 E N 1.269 121.519 120.200 0.083 0.000 2.168 134 E HA 0.216 4.565 4.350 -0.001 0.000 0.254 134 E C -0.366 176.286 176.600 0.088 0.000 1.228 134 E CA -0.522 55.959 56.400 0.134 0.000 0.956 134 E CB -0.169 29.646 29.700 0.191 0.000 1.031 134 E HN 0.644 nan 8.360 nan 0.000 0.441 135 A N 6.790 129.653 122.820 0.072 0.000 2.736 135 A HA 0.250 4.569 4.320 -0.001 0.000 0.335 135 A C 0.187 177.857 177.584 0.143 0.000 1.446 135 A CA -0.577 51.505 52.037 0.075 0.000 1.028 135 A CB 0.050 19.051 19.000 0.001 0.000 1.154 135 A HN 0.684 nan 8.150 nan 0.000 0.507 136 L N 1.904 123.202 121.223 0.124 0.000 2.605 136 L HA -0.152 4.187 4.340 -0.001 0.000 0.296 136 L C 0.684 177.623 176.870 0.114 0.000 1.255 136 L CA 0.313 55.222 54.840 0.114 0.000 0.879 136 L CB 0.000 42.106 42.059 0.078 0.000 1.124 136 L HN 0.852 nan 8.230 nan 0.000 0.507 137 N N 0.182 118.931 118.700 0.082 0.000 2.765 137 N HA -0.238 4.501 4.740 -0.001 0.000 0.248 137 N C -0.064 175.424 175.510 -0.035 0.000 1.063 137 N CA 1.108 54.171 53.050 0.021 0.000 0.862 137 N CB -1.094 37.381 38.487 -0.019 0.000 1.145 137 N HN 0.604 nan 8.380 nan 0.000 0.581 138 H N 0.658 119.753 119.070 0.041 0.000 2.551 138 H HA 0.147 4.702 4.556 -0.001 0.000 0.321 138 H C 0.352 175.683 175.328 0.005 0.000 1.028 138 H CA -0.611 55.451 56.048 0.023 0.000 1.215 138 H CB 0.725 30.481 29.762 -0.010 0.000 1.414 138 H HN 0.321 nan 8.280 nan 0.000 0.480 139 H N 3.110 122.247 119.070 0.112 0.000 3.152 139 H HA -0.044 4.511 4.556 -0.001 0.000 0.319 139 H C -0.362 174.988 175.328 0.037 0.000 0.994 139 H CA 1.041 57.120 56.048 0.051 0.000 1.370 139 H CB 0.568 30.347 29.762 0.028 0.000 1.322 139 H HN 0.718 nan 8.280 nan 0.000 0.590 140 N N 1.474 120.078 118.700 -0.159 0.000 3.600 140 N HA 0.447 5.186 4.740 -0.001 0.000 0.348 140 N C -1.386 174.053 175.510 -0.117 0.000 1.649 140 N CA -0.540 52.360 53.050 -0.250 0.000 0.710 140 N CB 1.788 40.180 38.487 -0.159 0.000 2.380 140 N HN 0.686 nan 8.380 nan 0.000 0.631 141 T N 1.018 115.464 114.554 -0.181 0.000 3.105 141 T HA 0.413 4.762 4.350 -0.001 0.000 0.321 141 T C -1.725 172.792 174.700 -0.305 0.000 1.135 141 T CA -0.441 61.542 62.100 -0.195 0.000 1.053 141 T CB 1.552 70.354 68.868 -0.110 0.000 1.133 141 T HN 0.256 nan 8.240 nan 0.000 0.463 142 L N 3.841 124.817 121.223 -0.412 0.000 2.329 142 L HA 0.838 5.178 4.340 -0.001 0.000 0.279 142 L C -0.989 175.742 176.870 -0.232 0.000 1.014 142 L CA -0.543 53.998 54.840 -0.498 0.000 0.814 142 L CB 1.777 43.314 42.059 -0.869 0.000 1.257 142 L HN 0.513 nan 8.230 nan 0.000 0.424 143 V N 2.882 122.771 119.914 -0.041 0.000 2.588 143 V HA 0.376 4.496 4.120 -0.001 0.000 0.304 143 V C -0.639 175.598 176.094 0.239 0.000 1.042 143 V CA -0.835 61.561 62.300 0.161 0.000 0.877 143 V CB 1.810 33.657 31.823 0.040 0.000 0.996 143 V HN 0.853 nan 8.190 nan 0.000 0.425 144 c N 3.587 122.345 118.600 0.263 0.000 2.285 144 c HA 0.576 5.145 4.570 -0.001 0.000 0.335 144 c C 0.870 174.924 174.090 -0.059 0.000 1.267 144 c CA -0.091 56.222 56.329 -0.026 0.000 1.762 144 c CB 0.072 42.309 42.510 -0.455 0.000 2.365 144 c HN 0.909 nan 8.230 nan 0.000 0.527 145 S N 4.810 120.480 115.700 -0.051 0.000 2.665 145 S HA 0.235 4.704 4.470 -0.001 0.000 0.230 145 S C -0.213 174.356 174.600 -0.053 0.000 1.326 145 S CA -0.393 57.786 58.200 -0.034 0.000 1.055 145 S CB 0.246 63.443 63.200 -0.005 0.000 1.178 145 S HN 0.662 nan 8.310 nan 0.000 0.489 146 V N 4.021 123.881 119.914 -0.091 0.000 2.387 146 V HA 0.379 4.498 4.120 -0.001 0.000 0.260 146 V C 0.719 176.835 176.094 0.037 0.000 1.054 146 V CA -0.433 61.785 62.300 -0.137 0.000 0.967 146 V CB -0.107 31.517 31.823 -0.330 0.000 1.036 146 V HN 0.800 nan 8.190 nan 0.000 0.481 147 T N 0.254 114.866 114.554 0.096 0.000 2.906 147 T HA 0.626 4.975 4.350 -0.001 0.000 0.295 147 T C -0.819 174.050 174.700 0.281 0.000 1.061 147 T CA -0.648 61.582 62.100 0.217 0.000 1.000 147 T CB 1.856 70.790 68.868 0.111 0.000 1.103 147 T HN 0.554 nan 8.240 nan 0.000 0.486 148 D N 0.689 121.256 120.400 0.278 0.000 3.241 148 D HA -0.049 4.590 4.640 -0.001 0.000 0.248 148 D C -0.663 175.846 176.300 0.349 0.000 1.093 148 D CA 1.335 55.464 54.000 0.214 0.000 0.940 148 D CB -1.805 39.083 40.800 0.146 0.000 0.980 148 D HN 0.743 nan 8.370 nan 0.000 0.421 149 F N -1.042 118.996 119.950 0.148 0.000 2.668 149 F HA 0.796 5.322 4.527 -0.002 0.000 0.309 149 F C -1.531 174.490 175.800 0.369 0.000 1.117 149 F CA -1.411 56.698 58.000 0.182 0.000 0.951 149 F CB 1.468 40.410 39.000 -0.097 0.000 1.323 149 F HN -0.048 nan 8.300 nan 0.000 0.451 150 Y N 2.699 123.258 120.300 0.432 0.000 2.521 150 Y HA 0.566 5.116 4.550 -0.001 0.000 0.332 150 Y C -2.756 173.368 175.900 0.373 0.000 1.121 150 Y CA -1.955 56.355 58.100 0.349 0.000 1.037 150 Y CB 2.662 41.307 38.460 0.308 0.000 1.330 150 Y HN 0.541 nan 8.280 nan 0.000 0.452 151 P HA 0.171 nan 4.420 nan 0.000 0.327 151 P C -0.280 176.719 177.300 -0.501 0.000 1.342 151 P CA 0.942 63.709 63.100 -0.554 0.000 0.761 151 P CB 0.665 32.212 31.700 -0.254 0.000 1.675 152 A N -0.744 121.638 122.820 -0.729 0.000 1.849 152 A HA 0.008 4.327 4.320 -0.001 0.000 0.214 152 A C 1.128 178.550 177.584 -0.271 0.000 1.269 152 A CA 0.489 51.992 52.037 -0.890 0.000 0.605 152 A CB -1.408 17.021 19.000 -0.952 0.000 0.937 152 A HN 0.500 nan 8.150 nan 0.000 0.461 153 K N 0.568 120.859 120.400 -0.181 0.000 2.427 153 K HA -0.035 4.285 4.320 -0.001 0.000 0.262 153 K C -0.970 175.653 176.600 0.038 0.000 1.094 153 K CA 0.858 57.107 56.287 -0.063 0.000 1.184 153 K CB -0.480 31.992 32.500 -0.046 0.000 0.796 153 K HN 0.482 nan 8.250 nan 0.000 0.491 154 I N 3.013 123.571 120.570 -0.019 0.000 2.984 154 I HA 0.311 4.480 4.170 -0.001 0.000 0.303 154 I C -1.556 174.490 176.117 -0.119 0.000 1.381 154 I CA -0.887 60.372 61.300 -0.069 0.000 0.988 154 I CB 1.865 39.713 38.000 -0.254 0.000 1.307 154 I HN 0.563 nan 8.210 nan 0.000 0.460 155 K N 4.478 124.780 120.400 -0.163 0.000 2.375 155 K HA 0.796 5.116 4.320 -0.001 0.000 0.249 155 K C -1.766 174.672 176.600 -0.270 0.000 0.942 155 K CA -0.802 55.383 56.287 -0.169 0.000 0.806 155 K CB 2.889 35.320 32.500 -0.116 0.000 1.227 155 K HN 0.306 nan 8.250 nan 0.000 0.430 156 V N 2.054 121.818 119.914 -0.250 0.000 2.841 156 V HA 0.558 4.678 4.120 -0.001 0.000 0.310 156 V C -0.752 175.179 176.094 -0.272 0.000 1.090 156 V CA -0.951 61.143 62.300 -0.343 0.000 0.930 156 V CB 2.236 33.851 31.823 -0.347 0.000 1.014 156 V HN 0.729 nan 8.190 nan 0.000 0.425 157 R N 1.666 121.963 120.500 -0.338 0.000 2.707 157 R HA 0.434 4.774 4.340 -0.001 0.000 0.272 157 R C -2.041 174.029 176.300 -0.383 0.000 1.011 157 R CA -0.687 55.276 56.100 -0.229 0.000 0.893 157 R CB 2.626 32.875 30.300 -0.085 0.000 1.233 157 R HN 0.681 nan 8.270 nan 0.000 0.464 158 W N 2.168 123.371 121.300 -0.161 0.000 2.429 158 W HA 0.426 5.085 4.660 -0.002 0.000 0.314 158 W C -0.559 175.982 176.519 0.037 0.000 1.062 158 W CA -0.373 56.927 57.345 -0.075 0.000 1.211 158 W CB 1.064 30.537 29.460 0.021 0.000 1.305 158 W HN 0.357 nan 8.180 nan 0.000 0.476 159 F N 5.015 125.265 119.950 0.499 0.000 2.332 159 F HA 0.318 4.844 4.527 -0.001 0.000 0.368 159 F C 1.366 177.367 175.800 0.335 0.000 1.110 159 F CA -0.988 57.196 58.000 0.306 0.000 1.087 159 F CB 1.121 40.239 39.000 0.198 0.000 1.235 159 F HN 0.439 nan 8.300 nan 0.000 0.470 160 R N 2.052 122.814 120.500 0.437 0.000 2.104 160 R HA 0.050 4.389 4.340 -0.001 0.000 0.208 160 R C 0.370 176.663 176.300 -0.012 0.000 1.168 160 R CA 1.047 57.288 56.100 0.235 0.000 0.950 160 R CB 0.071 30.475 30.300 0.174 0.000 0.778 160 R HN 0.448 nan 8.270 nan 0.000 0.482 161 N N -0.146 118.528 118.700 -0.043 0.000 2.806 161 N HA 0.171 4.910 4.740 -0.001 0.000 0.315 161 N C -0.504 174.967 175.510 -0.065 0.000 1.738 161 N CA 0.706 53.702 53.050 -0.089 0.000 0.993 161 N CB 1.489 39.906 38.487 -0.117 0.000 1.324 161 N HN 0.722 nan 8.380 nan 0.000 0.493 162 G N 0.442 109.198 108.800 -0.073 0.000 2.225 162 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.254 162 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.254 162 G C 0.082 174.857 174.900 -0.209 0.000 0.988 162 G CA -0.108 44.882 45.100 -0.184 0.000 0.625 162 G HN 0.362 nan 8.290 nan 0.000 0.527 163 Q N 0.853 120.621 119.800 -0.055 0.000 2.333 163 Q HA 0.386 4.725 4.340 -0.001 0.000 0.265 163 Q C 0.029 176.149 176.000 0.200 0.000 0.989 163 Q CA -0.441 55.372 55.803 0.017 0.000 0.842 163 Q CB 1.677 30.431 28.738 0.026 0.000 1.262 163 Q HN 0.659 nan 8.270 nan 0.000 0.451 164 E N 2.413 122.797 120.200 0.305 0.000 2.398 164 E HA 0.058 4.407 4.350 -0.001 0.000 0.263 164 E C -0.867 175.892 176.600 0.266 0.000 1.046 164 E CA 0.436 57.125 56.400 0.482 0.000 0.908 164 E CB 0.736 30.732 29.700 0.493 0.000 0.963 164 E HN 0.466 nan 8.360 nan 0.000 0.431 165 E N 1.089 121.440 120.200 0.252 0.000 2.340 165 E HA 0.136 4.485 4.350 -0.001 0.000 0.273 165 E C -0.059 176.635 176.600 0.157 0.000 0.891 165 E CA -0.301 56.204 56.400 0.174 0.000 0.757 165 E CB 1.965 31.759 29.700 0.157 0.000 1.231 165 E HN 0.699 nan 8.360 nan 0.000 0.439 166 T N -2.086 112.534 114.554 0.110 0.000 3.056 166 T HA 0.073 4.423 4.350 -0.001 0.000 0.241 166 T C 0.871 175.614 174.700 0.072 0.000 1.006 166 T CA 0.347 62.502 62.100 0.092 0.000 1.115 166 T CB -0.160 68.749 68.868 0.068 0.000 0.939 166 T HN 0.270 nan 8.240 nan 0.000 0.462 167 V N 1.140 121.088 119.914 0.056 0.000 2.673 167 V HA 0.584 4.704 4.120 -0.001 0.000 0.303 167 V C 1.574 177.682 176.094 0.024 0.000 1.046 167 V CA -0.007 62.314 62.300 0.034 0.000 1.126 167 V CB -0.409 31.430 31.823 0.026 0.000 0.934 167 V HN 1.085 nan 8.190 nan 0.000 0.487 168 G N 2.434 111.240 108.800 0.009 0.000 2.147 168 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.244 168 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.244 168 G C -0.155 174.741 174.900 -0.008 0.000 1.005 168 G CA 0.025 45.118 45.100 -0.012 0.000 0.713 168 G HN 1.506 nan 8.290 nan 0.000 0.515 169 V N 0.105 120.039 119.914 0.034 0.000 2.789 169 V HA 0.915 5.035 4.120 -0.001 0.000 0.311 169 V C 0.159 176.299 176.094 0.077 0.000 1.073 169 V CA -0.149 62.202 62.300 0.084 0.000 0.921 169 V CB 2.138 34.066 31.823 0.175 0.000 1.009 169 V HN 1.309 nan 8.190 nan 0.000 0.426 170 S N 1.624 117.378 115.700 0.089 0.000 2.537 170 S HA 0.854 5.323 4.470 -0.001 0.000 0.270 170 S C -0.771 173.868 174.600 0.065 0.000 1.142 170 S CA -0.469 57.766 58.200 0.059 0.000 0.870 170 S CB 2.046 65.267 63.200 0.036 0.000 1.112 170 S HN 1.395 nan 8.310 nan 0.000 0.466 171 S N 0.509 116.232 115.700 0.038 0.000 2.571 171 S HA 0.701 5.170 4.470 -0.001 0.000 0.284 171 S C -0.106 174.503 174.600 0.016 0.000 1.128 171 S CA -0.487 57.727 58.200 0.023 0.000 0.970 171 S CB 0.960 64.158 63.200 -0.004 0.000 1.039 171 S HN 1.441 nan 8.310 nan 0.000 0.485 172 T N 1.411 115.976 114.554 0.018 0.000 2.940 172 T HA 0.251 4.600 4.350 -0.001 0.000 0.309 172 T C 0.548 175.260 174.700 0.020 0.000 1.056 172 T CA -0.594 61.517 62.100 0.019 0.000 1.137 172 T CB 0.014 68.895 68.868 0.021 0.000 0.976 172 T HN 0.852 nan 8.240 nan 0.000 0.547 173 Q N 2.830 122.642 119.800 0.019 0.000 2.584 173 Q HA 0.223 4.562 4.340 -0.001 0.000 0.235 173 Q C 0.456 176.483 176.000 0.044 0.000 1.079 173 Q CA -1.163 54.653 55.803 0.022 0.000 0.977 173 Q CB 0.152 28.900 28.738 0.015 0.000 1.293 173 Q HN 0.707 nan 8.270 nan 0.000 0.553 174 L N -0.096 121.160 121.223 0.056 0.000 2.678 174 L HA 0.047 4.386 4.340 -0.001 0.000 0.285 174 L C -0.192 176.751 176.870 0.122 0.000 1.233 174 L CA 0.673 55.581 54.840 0.113 0.000 0.920 174 L CB -1.063 41.053 42.059 0.095 0.000 1.176 174 L HN 0.553 nan 8.230 nan 0.000 0.495 175 I N 4.589 125.235 120.570 0.127 0.000 2.330 175 I HA 0.289 4.459 4.170 -0.001 0.000 0.286 175 I C 0.773 176.875 176.117 -0.024 0.000 1.025 175 I CA -0.270 61.056 61.300 0.045 0.000 1.197 175 I CB 1.064 39.081 38.000 0.028 0.000 1.358 175 I HN 0.737 nan 8.210 nan 0.000 0.467 176 R N 5.935 126.359 120.500 -0.126 0.000 2.242 176 R HA 0.186 4.525 4.340 -0.001 0.000 0.334 176 R C 0.724 176.816 176.300 -0.347 0.000 1.071 176 R CA 0.019 55.851 56.100 -0.446 0.000 0.922 176 R CB 0.335 30.387 30.300 -0.413 0.000 1.023 176 R HN 0.576 nan 8.270 nan 0.000 0.458 177 N N 2.727 121.203 118.700 -0.373 0.000 2.396 177 N HA -0.057 4.682 4.740 -0.001 0.000 0.180 177 N C 0.951 176.336 175.510 -0.208 0.000 1.028 177 N CA 0.689 53.606 53.050 -0.223 0.000 0.893 177 N CB 0.204 38.594 38.487 -0.162 0.000 0.967 177 N HN 0.930 nan 8.380 nan 0.000 0.440 178 G N 1.760 110.383 108.800 -0.295 0.000 2.258 178 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.233 178 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.233 178 G C 0.230 175.014 174.900 -0.194 0.000 1.006 178 G CA 0.450 45.403 45.100 -0.246 0.000 0.620 178 G HN 0.545 nan 8.290 nan 0.000 0.511 179 D N -0.912 119.420 120.400 -0.114 0.000 2.706 179 D HA 0.320 4.959 4.640 -0.001 0.000 0.236 179 D C 0.817 177.217 176.300 0.167 0.000 1.231 179 D CA -0.771 53.249 54.000 0.034 0.000 0.828 179 D CB -0.924 39.897 40.800 0.034 0.000 1.015 179 D HN 0.701 nan 8.370 nan 0.000 0.484 180 W N -0.081 121.145 121.300 -0.124 0.000 2.869 180 W HA -0.253 4.407 4.660 -0.001 0.000 0.285 180 W C 0.022 176.556 176.519 0.026 0.000 1.098 180 W CA 1.034 58.333 57.345 -0.076 0.000 0.571 180 W CB -2.476 26.885 29.460 -0.164 0.000 2.131 180 W HN 0.333 nan 8.180 nan 0.000 1.367 181 T N -2.615 111.959 114.554 0.034 0.000 2.841 181 T HA 0.735 5.084 4.350 -0.001 0.000 0.283 181 T C -0.133 174.392 174.700 -0.293 0.000 1.000 181 T CA -0.811 61.295 62.100 0.010 0.000 0.977 181 T CB 1.857 70.741 68.868 0.027 0.000 0.979 181 T HN -0.042 nan 8.240 nan 0.000 0.446 182 F N 1.032 120.676 119.950 -0.511 0.000 2.355 182 F HA 0.729 5.255 4.527 -0.001 0.000 0.340 182 F C 0.786 176.263 175.800 -0.537 0.000 1.067 182 F CA -0.563 57.011 58.000 -0.710 0.000 1.116 182 F CB 1.107 39.388 39.000 -1.199 0.000 1.582 182 F HN 0.727 nan 8.300 nan 0.000 0.512 183 Q N 0.393 120.183 119.800 -0.017 0.000 2.617 183 Q HA 0.555 4.894 4.340 -0.001 0.000 0.270 183 Q C -2.334 173.842 176.000 0.294 0.000 0.967 183 Q CA -0.555 55.413 55.803 0.275 0.000 0.887 183 Q CB 2.405 31.204 28.738 0.101 0.000 1.516 183 Q HN 0.587 nan 8.270 nan 0.000 0.395 184 V N 3.657 123.717 119.914 0.244 0.000 3.147 184 V HA 0.690 4.810 4.120 -0.001 0.000 0.299 184 V C -2.098 174.018 176.094 0.035 0.000 1.302 184 V CA -0.492 61.876 62.300 0.114 0.000 1.015 184 V CB 2.335 34.206 31.823 0.081 0.000 1.086 184 V HN 0.805 nan 8.190 nan 0.000 0.437 185 L N 5.252 126.485 121.223 0.016 0.000 2.408 185 L HA 0.792 5.131 4.340 -0.001 0.000 0.268 185 L C -1.258 175.617 176.870 0.009 0.000 0.986 185 L CA -0.937 53.906 54.840 0.006 0.000 0.820 185 L CB 2.276 44.347 42.059 0.020 0.000 1.303 185 L HN 0.479 nan 8.230 nan 0.000 0.411 186 V N 2.680 122.607 119.914 0.021 0.000 2.483 186 V HA 0.469 4.588 4.120 -0.001 0.000 0.297 186 V C -0.031 176.228 176.094 0.274 0.000 1.027 186 V CA -0.442 61.915 62.300 0.094 0.000 0.855 186 V CB 1.790 33.605 31.823 -0.014 0.000 0.995 186 V HN 0.732 nan 8.190 nan 0.000 0.424 187 M N 4.877 124.601 119.600 0.207 0.000 2.318 187 M HA 0.554 5.033 4.480 -0.001 0.000 0.347 187 M C -1.062 175.293 176.300 0.092 0.000 1.175 187 M CA -0.703 54.681 55.300 0.140 0.000 1.075 187 M CB 1.871 34.495 32.600 0.040 0.000 1.614 187 M HN 0.517 nan 8.290 nan 0.000 0.456 188 L N 3.259 124.386 121.223 -0.161 0.000 2.325 188 L HA 0.424 4.764 4.340 -0.001 0.000 0.281 188 L C -0.826 175.845 176.870 -0.331 0.000 1.004 188 L CA -0.198 54.364 54.840 -0.463 0.000 0.823 188 L CB 1.317 42.597 42.059 -1.298 0.000 1.236 188 L HN 0.488 nan 8.230 nan 0.000 0.415 189 E N 5.182 125.262 120.200 -0.200 0.000 2.001 189 E HA 0.541 4.891 4.350 -0.001 0.000 0.279 189 E C -0.624 175.907 176.600 -0.115 0.000 1.045 189 E CA -0.008 56.320 56.400 -0.120 0.000 0.833 189 E CB 0.449 30.106 29.700 -0.072 0.000 1.077 189 E HN 0.608 nan 8.360 nan 0.000 0.397 190 M N -0.018 119.511 119.600 -0.119 0.000 3.163 190 M HA 0.652 5.132 4.480 -0.001 0.000 0.287 190 M C -0.682 175.629 176.300 0.020 0.000 1.323 190 M CA -0.804 54.458 55.300 -0.064 0.000 0.760 190 M CB 1.090 33.605 32.600 -0.140 0.000 1.770 190 M HN -0.124 nan 8.290 nan 0.000 0.431 191 T N 1.539 116.139 114.554 0.076 0.000 2.965 191 T HA 0.556 4.906 4.350 -0.001 0.000 0.306 191 T C -2.880 171.930 174.700 0.183 0.000 0.991 191 T CA -0.816 61.354 62.100 0.118 0.000 1.001 191 T CB 1.430 70.367 68.868 0.116 0.000 0.984 191 T HN 0.561 nan 8.240 nan 0.000 0.446 192 P HA 0.117 nan 4.420 nan 0.000 0.262 192 P C 0.214 177.644 177.300 0.217 0.000 1.455 192 P CA -0.371 62.912 63.100 0.304 0.000 1.217 192 P CB 0.390 32.274 31.700 0.307 0.000 1.625 193 R N 2.236 122.854 120.500 0.197 0.000 2.983 193 R HA 0.284 4.623 4.340 -0.001 0.000 0.241 193 R C 0.806 177.146 176.300 0.068 0.000 1.202 193 R CA -0.510 55.651 56.100 0.101 0.000 1.080 193 R CB -0.066 30.274 30.300 0.065 0.000 1.019 193 R HN 0.397 nan 8.270 nan 0.000 0.527 194 R N -0.896 119.619 120.500 0.025 0.000 2.393 194 R HA 0.338 4.677 4.340 -0.001 0.000 0.310 194 R C 0.538 176.821 176.300 -0.028 0.000 0.968 194 R CA 0.779 56.879 56.100 -0.001 0.000 0.867 194 R CB 0.926 31.225 30.300 -0.002 0.000 1.124 194 R HN 0.752 nan 8.270 nan 0.000 0.450 195 G N 3.209 111.977 108.800 -0.052 0.000 3.206 195 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.217 195 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.217 195 G C -0.396 174.446 174.900 -0.097 0.000 1.350 195 G CA 0.233 45.292 45.100 -0.070 0.000 0.836 195 G HN 0.744 nan 8.290 nan 0.000 0.548 196 E N 0.835 120.973 120.200 -0.104 0.000 2.604 196 E HA 0.298 4.647 4.350 -0.001 0.000 0.267 196 E C -0.391 176.083 176.600 -0.210 0.000 0.970 196 E CA 0.402 56.696 56.400 -0.177 0.000 0.956 196 E CB 0.878 30.434 29.700 -0.239 0.000 0.939 196 E HN 0.592 nan 8.360 nan 0.000 0.465 197 V N 3.397 123.178 119.914 -0.221 0.000 2.531 197 V HA 0.230 4.349 4.120 -0.001 0.000 0.301 197 V C -1.033 175.028 176.094 -0.055 0.000 1.034 197 V CA -0.813 61.423 62.300 -0.106 0.000 0.865 197 V CB 0.716 32.508 31.823 -0.051 0.000 0.995 197 V HN 0.560 nan 8.190 nan 0.000 0.424 198 Y N 1.952 122.418 120.300 0.277 0.000 2.354 198 Y HA 0.682 5.231 4.550 -0.001 0.000 0.322 198 Y C 0.733 176.889 175.900 0.427 0.000 1.253 198 Y CA -0.288 58.026 58.100 0.356 0.000 1.272 198 Y CB 1.888 40.567 38.460 0.365 0.000 1.255 198 Y HN 0.588 nan 8.280 nan 0.000 0.500 199 T N 1.218 116.173 114.554 0.667 0.000 3.105 199 T HA 0.309 4.659 4.350 -0.001 0.000 0.321 199 T C -1.640 173.375 174.700 0.525 0.000 1.135 199 T CA -0.616 61.817 62.100 0.554 0.000 1.053 199 T CB 0.379 69.495 68.868 0.413 0.000 1.133 199 T HN 0.877 nan 8.240 nan 0.000 0.463 200 c N 5.468 124.185 118.600 0.196 0.000 2.350 200 c HA 0.835 5.404 4.570 -0.001 0.000 0.348 200 c C -0.243 173.712 174.090 -0.226 0.000 1.260 200 c CA -0.177 55.922 56.329 -0.382 0.000 1.966 200 c CB -0.895 41.073 42.510 -0.903 0.000 2.380 200 c HN 1.081 nan 8.230 nan 0.000 0.535 201 H N 3.938 122.706 119.070 -0.503 0.000 2.589 201 H HA 0.690 5.245 4.556 -0.002 0.000 0.351 201 H C -0.974 174.123 175.328 -0.385 0.000 1.074 201 H CA -0.495 55.318 56.048 -0.392 0.000 1.203 201 H CB 1.671 31.095 29.762 -0.563 0.000 1.558 201 H HN 0.709 nan 8.280 nan 0.000 0.522 202 V N 1.759 121.205 119.914 -0.781 0.000 2.686 202 V HA 0.501 4.621 4.120 -0.001 0.000 0.306 202 V C -0.712 175.069 176.094 -0.523 0.000 1.065 202 V CA -0.922 60.967 62.300 -0.686 0.000 0.894 202 V CB 1.760 33.298 31.823 -0.475 0.000 1.004 202 V HN 0.919 nan 8.190 nan 0.000 0.424 203 E N 3.228 123.170 120.200 -0.430 0.000 2.134 203 E HA 0.622 4.971 4.350 -0.001 0.000 0.278 203 E C -1.281 175.266 176.600 -0.088 0.000 0.959 203 E CA -0.490 55.789 56.400 -0.202 0.000 0.783 203 E CB 1.586 31.209 29.700 -0.128 0.000 1.095 203 E HN 0.893 nan 8.360 nan 0.000 0.399 204 H N 3.589 122.558 119.070 -0.168 0.000 2.966 204 H HA 0.182 4.737 4.556 -0.001 0.000 0.347 204 H C -2.226 173.061 175.328 -0.068 0.000 1.048 204 H CA -2.228 53.737 56.048 -0.138 0.000 1.295 204 H CB 1.612 31.256 29.762 -0.195 0.000 1.744 204 H HN 0.240 nan 8.280 nan 0.000 0.513 205 P HA -0.188 nan 4.420 nan 0.000 0.224 205 P C 0.784 177.867 177.300 -0.362 0.000 1.142 205 P CA 1.421 64.338 63.100 -0.305 0.000 0.778 205 P CB 0.161 31.720 31.700 -0.236 0.000 0.764 206 S N -1.081 114.235 115.700 -0.640 0.000 2.660 206 S HA 0.142 4.611 4.470 -0.001 0.000 0.223 206 S C 0.662 175.205 174.600 -0.094 0.000 0.963 206 S CA -0.244 57.792 58.200 -0.272 0.000 0.932 206 S CB -1.211 61.933 63.200 -0.093 0.000 0.775 206 S HN 0.104 nan 8.310 nan 0.000 0.531 207 L N -2.631 118.534 121.223 -0.098 0.000 2.518 207 L HA 0.613 4.952 4.340 -0.001 0.000 0.257 207 L C 0.551 177.400 176.870 -0.035 0.000 0.980 207 L CA -0.984 53.834 54.840 -0.037 0.000 0.837 207 L CB 0.983 43.039 42.059 -0.006 0.000 1.410 207 L HN -0.128 nan 8.230 nan 0.000 0.410 208 K N 0.420 120.809 120.400 -0.018 0.000 2.098 208 K HA 0.101 4.420 4.320 -0.001 0.000 0.203 208 K C 0.310 176.912 176.600 0.003 0.000 1.051 208 K CA 1.347 57.628 56.287 -0.010 0.000 0.957 208 K CB -0.206 32.291 32.500 -0.005 0.000 0.738 208 K HN 0.774 nan 8.250 nan 0.000 0.447 209 S N 2.046 117.753 115.700 0.011 0.000 2.530 209 S HA 0.465 4.934 4.470 -0.001 0.000 0.322 209 S C -2.833 171.787 174.600 0.033 0.000 1.085 209 S CA -1.668 56.549 58.200 0.028 0.000 1.096 209 S CB 1.587 64.805 63.200 0.030 0.000 0.988 209 S HN -0.088 nan 8.310 nan 0.000 0.466 210 P HA -0.009 nan 4.420 nan 0.000 0.257 210 P C -0.171 177.158 177.300 0.048 0.000 1.162 210 P CA 0.187 63.315 63.100 0.045 0.000 0.762 210 P CB 0.110 31.908 31.700 0.164 0.000 0.753 211 I N 3.566 124.128 120.570 -0.012 0.000 2.496 211 I HA 0.125 4.295 4.170 -0.001 0.000 0.285 211 I C -0.382 175.734 176.117 -0.001 0.000 1.080 211 I CA 0.492 61.789 61.300 -0.004 0.000 1.404 211 I CB 0.542 38.522 38.000 -0.033 0.000 1.403 211 I HN 0.235 nan 8.210 nan 0.000 0.539 212 T N 6.755 121.341 114.554 0.054 0.000 2.840 212 T HA 0.417 4.766 4.350 -0.001 0.000 0.287 212 T C -0.417 174.336 174.700 0.087 0.000 0.991 212 T CA -0.438 61.716 62.100 0.091 0.000 0.964 212 T CB 1.543 70.528 68.868 0.195 0.000 0.954 212 T HN 0.295 nan 8.240 nan 0.000 0.438 213 V N 2.897 122.854 119.914 0.072 0.000 2.617 213 V HA 0.551 4.671 4.120 -0.001 0.000 0.298 213 V C 0.267 176.476 176.094 0.192 0.000 1.048 213 V CA -0.711 61.653 62.300 0.105 0.000 0.964 213 V CB 1.803 33.667 31.823 0.069 0.000 1.004 213 V HN 0.864 nan 8.190 nan 0.000 0.466 214 E N 1.819 122.149 120.200 0.218 0.000 2.299 214 E HA 0.496 4.845 4.350 -0.001 0.000 0.265 214 E C -2.114 174.710 176.600 0.373 0.000 0.911 214 E CA -0.768 55.801 56.400 0.282 0.000 0.789 214 E CB 2.403 32.218 29.700 0.193 0.000 1.246 214 E HN 0.644 nan 8.360 nan 0.000 0.427 215 W N 3.820 125.237 121.300 0.195 0.000 2.934 215 W HA 0.344 5.003 4.660 -0.001 0.000 0.333 215 W C -1.390 175.236 176.519 0.177 0.000 1.035 215 W CA -0.593 56.858 57.345 0.177 0.000 1.256 215 W CB 0.964 30.544 29.460 0.201 0.000 1.306 215 W HN 0.325 nan 8.180 nan 0.000 0.430 216 K N 4.998 125.125 120.400 -0.456 0.000 2.338 216 K HA 0.519 4.838 4.320 -0.001 0.000 0.290 216 K C 0.623 176.638 176.600 -0.974 0.000 1.069 216 K CA -0.129 55.860 56.287 -0.497 0.000 0.941 216 K CB 0.885 33.205 32.500 -0.300 0.000 1.023 216 K HN 0.455 nan 8.250 nan 0.000 0.477 217 A N 0.000 122.375 122.820 -0.742 0.000 2.254 217 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 217 A CA 0.000 51.629 52.037 -0.680 0.000 0.836 217 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486