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 1jrt_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIVR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXAXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXGXX G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.088 176.117 -0.049 0.000 1.063 16 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 16 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 17 V N 5.202 125.106 119.914 -0.018 0.000 2.427 17 V HA 0.384 nan 4.120 nan 0.000 0.286 17 V C 0.265 176.356 176.094 -0.005 0.000 1.034 17 V CA -1.549 60.741 62.300 -0.016 0.000 0.893 17 V CB 0.814 32.636 31.823 -0.001 0.000 0.982 17 V HN 0.991 9.185 8.190 0.007 0.000 0.452 18 G N 7.023 115.815 108.800 -0.012 0.000 2.160 18 G HA2 -0.383 nan 3.960 nan 0.000 0.251 18 G HA3 -0.383 nan 3.960 nan 0.000 0.251 18 G C -0.958 173.949 174.900 0.012 0.000 1.008 18 G CA 0.617 45.713 45.100 -0.008 0.000 0.724 18 G HN 0.665 8.944 8.290 -0.019 0.000 0.514 19 G N -1.443 107.355 108.800 -0.004 0.000 2.641 19 G HA2 0.491 nan 3.960 nan 0.000 0.239 19 G HA3 0.491 nan 3.960 nan 0.000 0.239 19 G C -1.532 173.399 174.900 0.051 0.000 1.402 19 G CA -1.169 43.924 45.100 -0.012 0.000 1.046 19 G HN -0.671 7.581 8.290 -0.028 0.021 0.565 20 Y N -6.756 113.524 120.300 -0.035 0.000 2.609 20 Y HA 0.367 nan 4.550 nan 0.000 0.342 20 Y C -1.396 174.477 175.900 -0.044 0.000 1.058 20 Y CA -2.730 55.350 58.100 -0.034 0.000 1.055 20 Y CB 0.882 39.325 38.460 -0.027 0.000 1.292 20 Y HN 0.035 7.923 8.280 -0.654 0.000 0.476 21 T N 3.610 118.205 114.554 0.068 0.000 2.817 21 T HA -0.174 nan 4.350 nan 0.000 0.295 21 T C 0.324 175.048 174.700 0.040 0.000 0.958 21 T CA 1.828 63.924 62.100 -0.007 0.000 1.157 21 T CB -0.668 68.224 68.868 0.041 0.000 0.898 21 T HN 0.182 8.506 8.240 0.141 0.000 0.536 22 c N 5.112 123.645 118.600 -0.112 0.000 2.429 22 c HA -0.068 nan 4.570 nan 0.000 0.277 22 c C 0.363 174.483 174.090 0.049 0.000 1.262 22 c CA -0.088 56.208 56.329 -0.054 0.000 1.733 22 c CB -0.347 42.063 42.510 -0.165 0.000 2.010 22 c HN 0.493 8.609 8.230 -0.189 0.000 0.483 23 G N -2.017 106.792 108.800 0.014 0.000 2.770 23 G HA2 -0.210 nan 3.960 nan 0.000 0.686 23 G HA3 -0.210 nan 3.960 nan 0.000 0.686 23 G C -1.553 173.353 174.900 0.010 0.000 1.180 23 G CA -0.849 44.268 45.100 0.027 0.000 0.767 23 G HN -0.388 7.891 8.290 -0.018 0.000 0.646 24 A N 4.345 127.179 122.820 0.023 0.000 2.550 24 A HA -0.204 nan 4.320 nan 0.000 0.263 24 A C 0.036 177.630 177.584 0.018 0.000 1.065 24 A CA 1.041 53.095 52.037 0.029 0.000 0.786 24 A CB -0.583 18.438 19.000 0.034 0.000 0.985 24 A HN 0.357 8.523 8.150 0.028 0.000 0.518 25 N N -0.208 118.500 118.700 0.013 0.000 2.735 25 N HA -0.296 nan 4.740 nan 0.000 0.248 25 N C 0.744 176.242 175.510 -0.020 0.000 1.083 25 N CA 1.456 54.505 53.050 -0.001 0.000 0.703 25 N CB -0.970 37.526 38.487 0.015 0.000 1.005 25 N HN 0.423 8.815 8.380 0.021 0.000 0.550 26 T N -8.652 105.880 114.554 -0.036 0.000 3.100 26 T HA 0.034 nan 4.350 nan 0.000 0.253 26 T C 0.196 174.850 174.700 -0.077 0.000 1.118 26 T CA 1.158 63.241 62.100 -0.028 0.000 1.058 26 T CB 0.899 69.767 68.868 -0.001 0.000 0.953 26 T HN -0.200 7.994 8.240 -0.041 0.021 0.515 27 V N 2.735 122.538 119.914 -0.184 0.000 2.320 27 V HA 0.464 nan 4.120 nan 0.000 0.257 27 V C -1.497 174.296 176.094 -0.502 0.000 0.996 27 V CA -3.394 58.644 62.300 -0.436 0.000 0.928 27 V CB -0.376 31.163 31.823 -0.474 0.000 1.169 27 V HN -0.038 8.003 8.190 -0.158 0.054 0.475 28 P HA 0.014 nan 4.420 nan 0.000 0.237 28 P C 0.072 177.340 177.300 -0.053 0.000 1.178 28 P CA 1.705 64.744 63.100 -0.102 0.000 0.766 28 P CB -0.149 31.561 31.700 0.016 0.000 0.876 29 Y N -5.112 115.216 120.300 0.047 0.000 2.482 29 Y HA 0.190 nan 4.550 nan 0.000 0.270 29 Y C -0.734 175.207 175.900 0.069 0.000 1.152 29 Y CA -2.891 55.242 58.100 0.055 0.000 1.292 29 Y CB -1.470 37.018 38.460 0.046 0.000 1.070 29 Y HN -0.432 7.269 8.280 -0.852 0.068 0.528 30 Q N 2.083 121.754 119.800 -0.214 0.000 2.297 30 Q HA 0.075 nan 4.340 nan 0.000 0.267 30 Q C -1.297 174.789 176.000 0.144 0.000 1.006 30 Q CA 0.428 56.205 55.803 -0.043 0.000 0.896 30 Q CB 0.481 29.096 28.738 -0.205 0.000 1.186 30 Q HN -0.533 7.422 8.270 -0.419 0.063 0.392 31 V N 0.770 120.807 119.914 0.205 0.000 2.919 31 V HA 0.824 nan 4.120 nan 0.000 0.316 31 V C -1.942 174.317 176.094 0.274 0.000 1.077 31 V CA -3.567 58.856 62.300 0.204 0.000 0.977 31 V CB 3.056 34.947 31.823 0.114 0.000 1.039 31 V HN 0.252 8.557 8.190 0.192 0.000 0.441 32 S N 0.891 116.664 115.700 0.122 0.000 2.437 32 S HA 0.611 nan 4.470 nan 0.000 0.305 32 S C -0.573 173.938 174.600 -0.149 0.000 1.109 32 S CA -1.795 56.420 58.200 0.026 0.000 1.099 32 S CB 1.289 64.295 63.200 -0.323 0.000 1.004 32 S HN 0.192 8.531 8.310 0.049 0.000 0.475 33 L N 6.373 127.381 121.223 -0.358 0.000 2.290 33 L HA 0.403 nan 4.340 nan 0.000 0.284 33 L C -1.872 174.601 176.870 -0.661 0.000 1.078 33 L CA -0.744 53.755 54.840 -0.569 0.000 0.815 33 L CB 0.194 41.701 42.059 -0.919 0.000 1.162 33 L HN 0.753 8.748 8.230 -0.392 0.000 0.435 38 G N -1.018 107.521 108.800 -0.434 0.000 2.218 38 G HA2 -0.324 nan 3.960 nan 0.000 0.216 38 G HA3 -0.324 nan 3.960 nan 0.000 0.216 38 G C -1.735 173.078 174.900 -0.146 0.000 0.994 38 G CA 0.079 45.028 45.100 -0.252 0.000 0.637 38 G HN 0.105 8.137 8.290 -0.341 0.053 0.505 39 Y N -6.061 114.220 120.300 -0.033 0.000 2.662 39 Y HA 0.172 nan 4.550 nan 0.000 0.334 39 Y C -2.468 173.453 175.900 0.036 0.000 1.185 39 Y CA -3.543 54.544 58.100 -0.021 0.000 1.074 39 Y CB 0.789 39.235 38.460 -0.024 0.000 1.330 39 Y HN -0.860 6.995 8.280 -0.746 -0.022 0.458 40 H N 2.451 121.557 119.070 0.060 0.000 2.886 40 H HA -0.132 nan 4.556 nan 0.000 0.329 40 H C -0.416 175.048 175.328 0.227 0.000 1.044 40 H CA 0.203 56.237 56.048 -0.022 0.000 1.456 40 H CB 0.053 29.755 29.762 -0.099 0.000 1.464 40 H HN 0.253 8.669 8.280 0.227 0.000 0.573 41 F N 2.516 122.156 119.950 -0.517 0.000 2.876 41 F HA 0.333 nan 4.527 nan 0.000 0.344 41 F C -1.645 173.926 175.800 -0.382 0.000 1.029 41 F CA -0.512 57.326 58.000 -0.270 0.000 1.154 41 F CB 1.374 40.359 39.000 -0.026 0.000 1.040 41 F HN 0.079 7.909 8.300 -0.785 0.000 0.576 42 c N -1.278 116.688 118.600 -1.057 0.000 3.307 42 c HA 0.379 nan 4.570 nan 0.000 0.333 42 c C -1.212 172.683 174.090 -0.325 0.000 1.291 42 c CA -0.154 55.870 56.329 -0.508 0.000 1.273 42 c CB 4.341 46.591 42.510 -0.433 0.000 1.580 42 c HN -0.782 6.550 8.230 -1.498 0.000 0.481 43 G N -0.428 108.390 108.800 0.029 0.000 2.568 43 G HA2 0.755 nan 3.960 nan 0.000 0.293 43 G HA3 0.755 nan 3.960 nan 0.000 0.293 43 G C -2.333 172.599 174.900 0.052 0.000 1.347 43 G CA -1.429 43.776 45.100 0.176 0.000 1.039 43 G HN 0.819 9.028 8.290 0.042 0.106 0.523 44 G N -4.088 104.776 108.800 0.106 0.000 2.506 44 G HA2 0.437 nan 3.960 nan 0.000 0.292 44 G HA3 0.437 nan 3.960 nan 0.000 0.292 44 G C -2.898 172.090 174.900 0.146 0.000 1.425 44 G CA 0.428 45.583 45.100 0.093 0.000 0.788 44 G HN -0.653 7.734 8.290 0.161 0.000 0.490 45 S N -0.644 115.150 115.700 0.157 0.000 2.500 45 S HA 0.755 nan 4.470 nan 0.000 0.301 45 S C -1.659 173.050 174.600 0.182 0.000 1.092 45 S CA -0.862 57.465 58.200 0.211 0.000 1.030 45 S CB 3.018 66.337 63.200 0.199 0.000 1.031 45 S HN 0.456 8.847 8.310 0.134 0.000 0.483 46 L N 5.438 126.783 121.223 0.203 0.000 2.313 46 L HA 0.402 nan 4.340 nan 0.000 0.282 46 L C -0.848 176.112 176.870 0.150 0.000 1.092 46 L CA -0.224 54.716 54.840 0.166 0.000 0.831 46 L CB 1.022 43.175 42.059 0.156 0.000 1.159 46 L HN 0.511 8.791 8.230 0.261 0.106 0.442 47 I N 2.079 122.734 120.570 0.142 0.000 4.070 47 I HA 0.223 nan 4.170 nan 0.000 0.328 47 I C -0.705 175.475 176.117 0.104 0.000 1.298 47 I CA 0.068 61.429 61.300 0.103 0.000 1.173 47 I CB 0.484 38.532 38.000 0.079 0.000 1.051 47 I HN 0.604 8.916 8.210 0.170 0.000 0.409 48 N N -1.609 117.176 118.700 0.142 0.000 3.261 48 N HA 0.075 nan 4.740 nan 0.000 0.248 48 N C -0.539 175.051 175.510 0.132 0.000 1.498 48 N CA -0.591 52.536 53.050 0.128 0.000 0.884 48 N CB 0.619 39.188 38.487 0.136 0.000 1.428 48 N HN -0.847 7.635 8.380 0.170 0.000 0.517 49 S N -3.019 112.743 115.700 0.103 0.000 2.474 49 S HA -0.353 nan 4.470 nan 0.000 0.235 49 S C 1.061 175.688 174.600 0.045 0.000 0.997 49 S CA 2.974 61.216 58.200 0.069 0.000 0.949 49 S CB -0.258 62.971 63.200 0.048 0.000 0.766 49 S HN 0.370 8.738 8.310 0.097 0.000 0.517 50 Q N -0.868 118.971 119.800 0.066 0.000 2.217 50 Q HA 0.164 nan 4.340 nan 0.000 0.217 50 Q C -1.240 174.586 176.000 -0.290 0.000 0.844 50 Q CA 0.053 55.784 55.803 -0.119 0.000 0.957 50 Q CB 1.976 30.617 28.738 -0.162 0.000 1.127 50 Q HN -0.131 8.508 8.270 0.168 -0.268 0.503 51 W N -2.555 118.750 121.300 0.009 0.000 2.998 51 W HA 0.367 nan 4.660 nan 0.000 0.335 51 W C -1.997 174.534 176.519 0.019 0.000 1.110 51 W CA -0.404 56.944 57.345 0.004 0.000 1.230 51 W CB 3.596 33.046 29.460 -0.015 0.000 1.405 51 W HN -0.623 7.745 8.180 0.227 -0.051 0.493 52 V N 3.070 123.152 119.914 0.280 0.000 2.680 52 V HA 0.790 nan 4.120 nan 0.000 0.309 52 V C -2.239 173.976 176.094 0.201 0.000 1.052 52 V CA -1.637 60.776 62.300 0.189 0.000 0.908 52 V CB 3.344 35.233 31.823 0.111 0.000 1.001 52 V HN 0.884 9.260 8.190 0.309 0.000 0.431 53 V N 5.014 125.023 119.914 0.158 0.000 2.628 53 V HA 0.994 nan 4.120 nan 0.000 0.306 53 V C -2.629 173.530 176.094 0.108 0.000 1.045 53 V CA -2.972 59.414 62.300 0.143 0.000 0.905 53 V CB 3.094 34.997 31.823 0.134 0.000 0.997 53 V HN 0.286 8.564 8.190 0.147 0.000 0.436 54 S N 5.746 121.497 115.700 0.085 0.000 2.903 54 S HA 0.497 nan 4.470 nan 0.000 0.314 54 S C -2.118 172.480 174.600 -0.003 0.000 1.177 54 S CA -1.921 56.300 58.200 0.036 0.000 0.859 54 S CB 3.064 66.269 63.200 0.009 0.000 1.265 54 S HN 0.649 9.020 8.310 0.101 0.000 0.584 55 A N -0.178 122.597 122.820 -0.075 0.000 2.327 55 A HA 0.296 nan 4.320 nan 0.000 0.283 55 A C 0.712 178.171 177.584 -0.208 0.000 1.127 55 A CA -1.000 50.950 52.037 -0.144 0.000 0.810 55 A CB 0.809 19.659 19.000 -0.250 0.000 1.066 55 A HN 0.283 8.376 8.150 -0.096 0.000 0.492 56 A N 4.677 127.319 122.820 -0.297 0.000 2.019 56 A HA -0.219 nan 4.320 nan 0.000 0.219 56 A C 1.696 179.062 177.584 -0.363 0.000 1.164 56 A CA 3.010 54.773 52.037 -0.456 0.000 0.644 56 A CB -0.610 17.762 19.000 -1.047 0.000 0.805 56 A HN 0.644 8.625 8.150 -0.286 -0.003 0.449 57 H N -4.248 114.674 119.070 -0.247 0.000 2.559 57 H HA -0.039 nan 4.556 nan 0.000 0.273 57 H C 0.522 175.917 175.328 0.110 0.000 1.000 57 H CA 1.585 57.650 56.048 0.028 0.000 1.195 57 H CB -0.734 29.109 29.762 0.135 0.000 1.368 57 H HN 0.059 8.503 8.280 -0.192 -0.279 0.592 58 c N -0.628 117.867 118.600 -0.176 0.000 2.618 58 c HA -0.121 nan 4.570 nan 0.000 0.264 58 c C -0.607 173.602 174.090 0.198 0.000 1.334 58 c CA 0.753 57.112 56.329 0.049 0.000 1.731 58 c CB -1.436 41.060 42.510 -0.023 0.000 1.852 58 c HN -0.509 7.381 8.230 -0.273 0.176 0.566 59 Y N 2.064 122.385 120.300 0.034 0.000 2.811 59 Y HA -0.246 nan 4.550 nan 0.000 0.334 59 Y C -1.464 174.442 175.900 0.010 0.000 1.247 59 Y CA 1.395 59.518 58.100 0.039 0.000 1.526 59 Y CB 0.428 38.894 38.460 0.010 0.000 1.284 59 Y HN -0.505 7.732 8.280 0.209 0.169 0.586 60 K N 6.836 126.637 120.400 -0.998 0.000 2.587 60 K HA 0.206 nan 4.320 nan 0.000 0.276 60 K C -2.171 173.956 176.600 -0.788 0.000 0.956 60 K CA -1.379 54.391 56.287 -0.862 0.000 0.857 60 K CB 3.555 35.702 32.500 -0.588 0.000 1.431 60 K HN -0.015 7.731 8.250 -0.840 0.000 0.420 61 S N -0.915 114.475 115.700 -0.518 0.000 2.646 61 S HA 0.208 nan 4.470 nan 0.000 0.276 61 S C 1.057 175.542 174.600 -0.193 0.000 1.222 61 S CA -0.201 57.848 58.200 -0.252 0.000 1.014 61 S CB 0.364 63.488 63.200 -0.127 0.000 0.991 61 S HN 0.017 8.052 8.310 -0.457 0.000 0.533 62 G N 1.501 110.229 108.800 -0.119 0.000 2.212 62 G HA2 -0.219 nan 3.960 nan 0.000 0.255 62 G HA3 -0.219 nan 3.960 nan 0.000 0.255 62 G C -0.285 174.554 174.900 -0.102 0.000 1.062 62 G CA -0.034 45.001 45.100 -0.109 0.000 0.815 62 G HN 0.445 8.684 8.290 -0.086 0.000 0.497 63 I N -1.167 119.367 120.570 -0.060 0.000 3.783 63 I HA 0.590 nan 4.170 nan 0.000 0.272 63 I C -1.806 174.290 176.117 -0.035 0.000 1.329 63 I CA -0.660 60.641 61.300 0.001 0.000 0.887 63 I CB 1.946 39.978 38.000 0.054 0.000 1.596 63 I HN -0.644 7.531 8.210 -0.059 0.000 0.712 64 V N -0.815 119.064 119.914 -0.059 0.000 2.752 64 V HA 0.427 nan 4.120 nan 0.000 0.302 64 V C -1.782 174.311 176.094 -0.002 0.000 1.133 64 V CA -0.193 62.081 62.300 -0.044 0.000 0.919 64 V CB 2.282 34.096 31.823 -0.014 0.000 1.026 64 V HN 0.464 8.633 8.190 -0.036 0.000 0.429 65 R N 5.380 125.869 120.500 -0.019 0.000 2.360 65 R HA 0.851 nan 4.340 nan 0.000 0.318 65 R C -1.094 175.275 176.300 0.116 0.000 0.950 65 R CA -1.246 54.908 56.100 0.091 0.000 0.837 65 R CB 1.700 31.939 30.300 -0.101 0.000 1.165 65 R HN 0.632 8.861 8.270 -0.068 0.000 0.458 70 E N 0.379 120.674 120.200 0.158 0.000 2.338 70 E HA 0.007 nan 4.350 nan 0.000 0.272 70 E C -1.130 175.651 176.600 0.302 0.000 1.029 70 E CA 0.818 57.327 56.400 0.182 0.000 0.872 70 E CB 0.662 30.398 29.700 0.060 0.000 1.015 70 E HN -0.507 7.909 8.360 0.177 0.050 0.417 71 D N 3.435 123.978 120.400 0.239 0.000 3.203 71 D HA 0.142 nan 4.640 nan 0.000 0.249 71 D C -1.311 175.183 176.300 0.324 0.000 1.522 71 D CA 1.125 55.300 54.000 0.291 0.000 1.248 71 D CB 2.865 43.755 40.800 0.148 0.000 1.126 71 D HN 0.147 8.610 8.370 0.155 0.000 0.326 72 N N 0.553 119.354 118.700 0.168 0.000 2.420 72 N HA 0.188 nan 4.740 nan 0.000 0.262 72 N C 2.034 177.546 175.510 0.004 0.000 1.144 72 N CA -0.037 53.081 53.050 0.114 0.000 0.952 72 N CB 0.747 39.280 38.487 0.077 0.000 1.081 72 N HN -0.549 8.149 8.380 0.129 -0.241 0.480 73 I N 1.778 122.260 120.570 -0.146 0.000 3.444 73 I HA -0.139 nan 4.170 nan 0.000 0.287 73 I C -0.345 175.680 176.117 -0.153 0.000 1.302 73 I CA 1.503 62.619 61.300 -0.306 0.000 1.368 73 I CB -0.522 37.050 38.000 -0.713 0.000 1.048 73 I HN 0.357 8.492 8.210 -0.126 0.000 0.487 74 N N -2.575 116.086 118.700 -0.065 0.000 2.236 74 N HA 0.110 nan 4.740 nan 0.000 0.196 74 N C -0.835 174.678 175.510 0.006 0.000 1.114 74 N CA 0.394 53.429 53.050 -0.025 0.000 0.859 74 N CB 1.460 39.944 38.487 -0.006 0.000 0.982 74 N HN 0.027 8.350 8.380 -0.051 0.027 0.493 75 V N -0.163 119.762 119.914 0.019 0.000 2.638 75 V HA 0.086 nan 4.120 nan 0.000 0.306 75 V C -1.148 174.975 176.094 0.048 0.000 1.052 75 V CA -0.905 61.414 62.300 0.033 0.000 0.885 75 V CB 3.175 35.016 31.823 0.031 0.000 0.999 75 V HN -0.824 7.372 8.190 0.012 0.000 0.424 76 V N 6.217 126.162 119.914 0.052 0.000 2.389 76 V HA -0.033 nan 4.120 nan 0.000 0.264 76 V C -0.177 175.927 176.094 0.017 0.000 1.049 76 V CA 0.324 62.652 62.300 0.045 0.000 0.932 76 V CB -0.728 31.116 31.823 0.034 0.000 1.011 76 V HN 0.343 8.559 8.190 0.044 0.000 0.475 77 E N 7.925 128.133 120.200 0.013 0.000 2.489 77 E HA 0.144 nan 4.350 nan 0.000 0.204 77 E C 0.466 177.062 176.600 -0.007 0.000 1.006 77 E CA -0.068 56.338 56.400 0.010 0.000 0.936 77 E CB 0.790 30.506 29.700 0.026 0.000 1.002 77 E HN 0.355 9.219 8.360 0.012 -0.497 0.488 78 G N -0.927 107.855 108.800 -0.030 0.000 2.307 78 G HA2 -0.330 nan 3.960 nan 0.000 0.210 78 G HA3 -0.330 nan 3.960 nan 0.000 0.210 78 G C 0.094 174.960 174.900 -0.057 0.000 1.005 78 G CA 0.362 45.435 45.100 -0.046 0.000 0.634 78 G HN -0.001 8.403 8.290 -0.038 -0.137 0.496 79 N N 0.101 118.778 118.700 -0.040 0.000 2.235 79 N HA 0.105 nan 4.740 nan 0.000 0.209 79 N C -1.122 174.355 175.510 -0.055 0.000 1.122 79 N CA -0.221 52.806 53.050 -0.038 0.000 0.845 79 N CB 0.682 39.165 38.487 -0.007 0.000 1.004 79 N HN 0.371 8.739 8.380 -0.020 0.000 0.499 80 E N -0.718 119.417 120.200 -0.110 0.000 2.373 80 E HA 0.044 nan 4.350 nan 0.000 0.263 80 E C -1.229 175.215 176.600 -0.260 0.000 1.073 80 E CA 0.060 56.364 56.400 -0.160 0.000 0.894 80 E CB 0.444 29.958 29.700 -0.309 0.000 1.008 80 E HN -0.464 7.738 8.360 -0.132 0.078 0.420 81 Q N 1.339 121.050 119.800 -0.149 0.000 2.304 81 Q HA 0.254 nan 4.340 nan 0.000 0.270 81 Q C -1.612 174.433 176.000 0.076 0.000 1.035 81 Q CA -0.987 54.745 55.803 -0.119 0.000 0.781 81 Q CB 2.827 31.548 28.738 -0.028 0.000 1.261 81 Q HN 0.236 8.498 8.270 -0.013 0.000 0.444 82 F N 3.556 123.486 119.950 -0.032 0.000 2.402 82 F HA 0.806 nan 4.527 nan 0.000 0.355 82 F C -0.621 175.154 175.800 -0.041 0.000 1.123 82 F CA -2.434 55.541 58.000 -0.041 0.000 1.021 82 F CB 1.023 39.996 39.000 -0.045 0.000 1.160 82 F HN 0.354 8.614 8.300 -0.066 0.000 0.451 83 I N 5.444 126.096 120.570 0.137 0.000 2.498 83 I HA 0.209 nan 4.170 nan 0.000 0.290 83 I C -0.824 175.298 176.117 0.010 0.000 1.032 83 I CA -1.151 60.179 61.300 0.050 0.000 1.073 83 I CB 3.704 41.715 38.000 0.019 0.000 1.251 83 I HN 0.894 9.181 8.210 0.129 0.000 0.426 84 S N 6.816 122.511 115.700 -0.008 0.000 2.572 84 S HA 0.136 nan 4.470 nan 0.000 0.279 84 S C -0.999 173.572 174.600 -0.049 0.000 1.341 84 S CA 1.151 59.333 58.200 -0.030 0.000 1.043 84 S CB 0.570 63.751 63.200 -0.031 0.000 0.887 84 S HN 0.489 8.798 8.310 -0.002 0.000 0.516 85 A N 2.660 125.449 122.820 -0.051 0.000 2.388 85 A HA 0.329 nan 4.320 nan 0.000 0.257 85 A C -0.322 177.220 177.584 -0.069 0.000 1.095 85 A CA -0.389 51.608 52.037 -0.066 0.000 0.791 85 A CB 0.424 19.401 19.000 -0.037 0.000 1.029 85 A HN -0.132 7.992 8.150 -0.043 0.000 0.489 86 S N 0.422 116.061 115.700 -0.101 0.000 2.505 86 S HA 0.046 nan 4.470 nan 0.000 0.216 86 S C 0.281 174.847 174.600 -0.056 0.000 1.018 86 S CA 0.295 58.447 58.200 -0.079 0.000 0.911 86 S CB 1.290 64.429 63.200 -0.102 0.000 0.818 86 S HN 0.703 8.816 8.310 -0.152 0.106 0.497 87 K N 0.711 121.072 120.400 -0.066 0.000 2.557 87 K HA 0.139 nan 4.320 nan 0.000 0.257 87 K C -2.308 174.319 176.600 0.044 0.000 0.933 87 K CA 0.409 56.694 56.287 -0.004 0.000 0.820 87 K CB 2.712 35.200 32.500 -0.019 0.000 1.330 87 K HN -0.827 7.358 8.250 -0.107 0.000 0.432 88 S N 3.939 119.716 115.700 0.127 0.000 2.482 88 S HA 0.820 nan 4.470 nan 0.000 0.303 88 S C -0.911 173.802 174.600 0.189 0.000 1.091 88 S CA -0.552 57.764 58.200 0.194 0.000 1.057 88 S CB 1.680 65.057 63.200 0.296 0.000 1.031 88 S HN 0.214 8.603 8.310 0.131 0.000 0.485 89 I N 6.209 126.907 120.570 0.213 0.000 2.476 89 I HA 0.144 nan 4.170 nan 0.000 0.281 89 I C -1.653 174.606 176.117 0.236 0.000 1.040 89 I CA -0.476 60.943 61.300 0.198 0.000 1.094 89 I CB 2.737 40.865 38.000 0.212 0.000 1.219 89 I HN 0.951 9.309 8.210 0.246 0.000 0.450 90 V N 7.297 127.276 119.914 0.109 0.000 2.775 90 V HA 0.028 nan 4.120 nan 0.000 0.299 90 V C -0.164 175.990 176.094 0.100 0.000 1.062 90 V CA -1.016 61.315 62.300 0.052 0.000 1.063 90 V CB 0.108 31.861 31.823 -0.116 0.000 0.994 90 V HN 0.272 8.479 8.190 0.028 0.000 0.483 91 H N 7.151 126.146 119.070 -0.125 0.000 3.064 91 H HA -0.022 nan 4.556 nan 0.000 0.329 91 H C 0.795 176.012 175.328 -0.185 0.000 1.020 91 H CA 0.417 56.188 56.048 -0.461 0.000 1.402 91 H CB 1.624 30.995 29.762 -0.652 0.000 1.379 91 H HN -0.091 8.183 8.280 -0.010 0.000 0.594 92 P HA -0.125 nan 4.420 nan 0.000 0.218 92 P C -0.379 176.897 177.300 -0.040 0.000 1.148 92 P CA 1.829 64.801 63.100 -0.213 0.000 0.822 92 P CB 0.275 31.846 31.700 -0.215 0.000 0.784 93 S N -2.010 113.771 115.700 0.135 0.000 2.561 93 S HA 0.071 nan 4.470 nan 0.000 0.245 93 S C -1.077 173.631 174.600 0.180 0.000 1.001 93 S CA -0.289 58.020 58.200 0.182 0.000 1.002 93 S CB 0.431 63.740 63.200 0.182 0.000 0.805 93 S HN -0.547 7.835 8.310 0.121 0.000 0.458 94 Y N 3.900 124.236 120.300 0.059 0.000 2.526 94 Y HA -0.256 nan 4.550 nan 0.000 0.330 94 Y C -1.394 174.498 175.900 -0.013 0.000 1.156 94 Y CA 0.957 59.056 58.100 -0.001 0.000 1.419 94 Y CB 0.521 38.976 38.460 -0.007 0.000 1.250 94 Y HN -0.768 7.615 8.280 0.266 0.056 0.540 95 N N 7.720 126.063 118.700 -0.596 0.000 2.479 95 N HA 0.195 nan 4.740 nan 0.000 0.261 95 N C -0.301 174.672 175.510 -0.895 0.000 0.979 95 N CA -1.223 51.485 53.050 -0.570 0.000 0.930 95 N CB 1.612 39.930 38.487 -0.282 0.000 1.172 95 N HN -0.075 8.049 8.380 -0.426 0.000 0.499 96 S N 5.918 121.105 115.700 -0.854 0.000 2.481 96 S HA -0.095 nan 4.470 nan 0.000 0.231 96 S C 0.948 175.357 174.600 -0.318 0.000 0.996 96 S CA 2.106 59.955 58.200 -0.585 0.000 0.942 96 S CB 0.050 63.093 63.200 -0.262 0.000 0.768 96 S HN 0.533 8.455 8.310 -0.647 0.000 0.520 97 N N 1.132 119.659 118.700 -0.289 0.000 2.148 97 N HA -0.033 nan 4.740 nan 0.000 0.186 97 N C 1.438 176.791 175.510 -0.261 0.000 1.031 97 N CA 2.066 54.982 53.050 -0.223 0.000 0.848 97 N CB 0.192 38.576 38.487 -0.172 0.000 1.005 97 N HN 0.245 8.641 8.380 -0.311 -0.202 0.427 98 T N -4.679 109.719 114.554 -0.259 0.000 3.081 98 T HA 0.062 nan 4.350 nan 0.000 0.255 98 T C 0.708 175.224 174.700 -0.307 0.000 1.113 98 T CA 0.086 62.030 62.100 -0.260 0.000 1.082 98 T CB 0.871 69.639 68.868 -0.165 0.000 0.939 98 T HN -0.419 7.956 8.240 -0.252 -0.286 0.506 99 L N -2.225 118.831 121.223 -0.277 0.000 4.429 99 L HA -0.419 nan 4.340 nan 0.000 0.422 99 L C -1.163 175.738 176.870 0.052 0.000 1.149 99 L CA 0.065 54.840 54.840 -0.108 0.000 0.972 99 L CB -2.908 39.004 42.059 -0.246 0.000 2.059 99 L HN 0.153 8.142 8.230 -0.321 0.049 0.870 100 N N 0.357 119.046 118.700 -0.018 0.000 2.513 100 N HA -0.093 nan 4.740 nan 0.000 0.268 100 N C -0.023 175.545 175.510 0.097 0.000 1.180 100 N CA 0.957 54.036 53.050 0.048 0.000 0.948 100 N CB 0.733 39.220 38.487 -0.001 0.000 1.083 100 N HN -0.629 7.626 8.380 -0.117 0.054 0.455 101 N N 0.382 119.136 118.700 0.091 0.000 2.758 101 N HA -0.463 nan 4.740 nan 0.000 0.248 101 N C -1.438 174.057 175.510 -0.025 0.000 1.076 101 N CA 1.439 54.438 53.050 -0.084 0.000 0.696 101 N CB -1.369 36.987 38.487 -0.220 0.000 0.979 101 N HN 0.616 9.073 8.380 0.130 0.000 0.550 102 D N -0.252 120.185 120.400 0.061 0.000 2.508 102 D HA 0.090 nan 4.640 nan 0.000 0.224 102 D C -1.904 174.302 176.300 -0.155 0.000 1.171 102 D CA -0.293 53.722 54.000 0.025 0.000 1.006 102 D CB -0.375 40.555 40.800 0.217 0.000 1.073 102 D HN -0.117 8.304 8.370 0.085 0.000 0.513 103 I N 2.845 123.256 120.570 -0.265 0.000 2.787 103 I HA 0.713 nan 4.170 nan 0.000 0.294 103 I C -3.148 172.930 176.117 -0.066 0.000 1.365 103 I CA -0.804 60.381 61.300 -0.192 0.000 1.029 103 I CB 3.733 41.503 38.000 -0.384 0.000 1.313 103 I HN -0.307 7.692 8.210 -0.299 0.032 0.431 104 M N 3.551 123.198 119.600 0.078 0.000 2.569 104 M HA 0.825 nan 4.480 nan 0.000 0.279 104 M C -2.622 173.826 176.300 0.247 0.000 1.253 104 M CA -0.977 54.448 55.300 0.208 0.000 0.867 104 M CB 4.496 37.164 32.600 0.113 0.000 1.727 104 M HN 0.506 8.836 8.290 0.067 0.000 0.467 105 L N -1.136 120.257 121.223 0.283 0.000 2.334 105 L HA 0.862 nan 4.340 nan 0.000 0.276 105 L C -1.451 175.618 176.870 0.331 0.000 1.014 105 L CA -1.047 53.959 54.840 0.277 0.000 0.815 105 L CB 3.035 45.184 42.059 0.151 0.000 1.268 105 L HN 0.593 9.018 8.230 0.325 0.000 0.428 106 I N 0.947 121.711 120.570 0.322 0.000 2.466 106 I HA 0.446 nan 4.170 nan 0.000 0.289 106 I C -2.062 174.021 176.117 -0.058 0.000 1.026 106 I CA -1.019 60.367 61.300 0.143 0.000 1.078 106 I CB 2.919 40.971 38.000 0.086 0.000 1.249 106 I HN 0.832 9.262 8.210 0.367 0.000 0.429 107 K N 6.631 126.777 120.400 -0.423 0.000 2.156 107 K HA 0.647 nan 4.320 nan 0.000 0.271 107 K C -1.288 175.023 176.600 -0.481 0.000 0.995 107 K CA -1.547 54.152 56.287 -0.979 0.000 0.890 107 K CB 2.392 34.158 32.500 -1.223 0.000 1.073 107 K HN 0.699 8.801 8.250 -0.247 0.000 0.454 108 L N 5.080 126.038 121.223 -0.442 0.000 2.375 108 L HA 0.180 nan 4.340 nan 0.000 0.271 108 L C 0.520 177.267 176.870 -0.204 0.000 1.107 108 L CA -0.383 54.317 54.840 -0.234 0.000 0.806 108 L CB 0.385 42.347 42.059 -0.163 0.000 1.146 108 L HN 0.578 8.449 8.230 -0.598 0.000 0.447 109 K N 1.497 121.821 120.400 -0.127 0.000 2.147 109 K HA -0.290 nan 4.320 nan 0.000 0.205 109 K C -0.274 176.277 176.600 -0.083 0.000 1.049 109 K CA 2.411 58.640 56.287 -0.097 0.000 0.936 109 K CB 0.349 32.812 32.500 -0.061 0.000 0.722 109 K HN 0.679 8.868 8.250 -0.103 0.000 0.446 110 S N -4.045 111.610 115.700 -0.074 0.000 2.588 110 S HA 0.091 nan 4.470 nan 0.000 0.275 110 S C -1.656 172.910 174.600 -0.056 0.000 1.130 110 S CA -0.987 57.179 58.200 -0.056 0.000 0.855 110 S CB 2.436 65.614 63.200 -0.036 0.000 1.116 110 S HN -0.789 7.468 8.310 -0.073 0.009 0.472 111 A N 1.104 123.900 122.820 -0.041 0.000 2.511 111 A HA -0.060 nan 4.320 nan 0.000 0.242 111 A C -0.361 177.215 177.584 -0.014 0.000 1.069 111 A CA 0.385 52.406 52.037 -0.027 0.000 0.763 111 A CB 0.100 19.094 19.000 -0.009 0.000 1.001 111 A HN 0.193 8.322 8.150 -0.035 0.000 0.498 112 A N 2.958 125.777 122.820 -0.003 0.000 2.445 112 A HA 0.005 nan 4.320 nan 0.000 0.242 112 A C -0.685 176.905 177.584 0.011 0.000 1.075 112 A CA -0.232 51.809 52.037 0.008 0.000 0.777 112 A CB 0.657 19.672 19.000 0.025 0.000 1.013 112 A HN 0.188 8.336 8.150 -0.003 0.000 0.493 113 S N 1.534 117.239 115.700 0.007 0.000 2.465 113 S HA 0.016 nan 4.470 nan 0.000 0.279 113 S C -0.989 173.621 174.600 0.017 0.000 1.201 113 S CA 0.157 58.361 58.200 0.008 0.000 1.053 113 S CB 0.553 63.752 63.200 -0.002 0.000 0.953 113 S HN 0.099 8.770 8.310 0.002 -0.360 0.488 114 L N 6.575 127.812 121.223 0.023 0.000 2.276 114 L HA 0.182 nan 4.340 nan 0.000 0.286 114 L C -0.843 176.042 176.870 0.026 0.000 1.061 114 L CA -0.230 54.630 54.840 0.032 0.000 0.807 114 L CB 0.451 42.534 42.059 0.039 0.000 1.177 114 L HN 0.293 8.535 8.230 0.021 0.000 0.429 115 N N 4.614 123.331 118.700 0.028 0.000 3.522 115 N HA 0.247 nan 4.740 nan 0.000 0.328 115 N C -0.920 174.607 175.510 0.029 0.000 1.623 115 N CA -0.574 52.490 53.050 0.023 0.000 0.812 115 N CB 0.962 39.458 38.487 0.014 0.000 2.008 115 N HN 0.437 8.838 8.380 0.035 0.000 0.601 116 S N -1.149 114.565 115.700 0.024 0.000 2.356 116 S HA -0.175 nan 4.470 nan 0.000 0.223 116 S C 0.907 175.524 174.600 0.028 0.000 1.032 116 S CA 2.894 61.110 58.200 0.026 0.000 1.005 116 S CB 0.041 63.253 63.200 0.020 0.000 0.867 116 S HN 0.131 8.452 8.310 0.019 0.000 0.449 117 R N -2.032 118.481 120.500 0.023 0.000 2.193 117 R HA 0.051 nan 4.340 nan 0.000 0.213 117 R C -0.161 176.157 176.300 0.030 0.000 1.055 117 R CA -0.274 55.840 56.100 0.022 0.000 0.995 117 R CB 0.477 30.788 30.300 0.018 0.000 0.893 117 R HN -0.113 8.404 8.270 0.019 -0.235 0.459 118 V N -0.081 119.856 119.914 0.038 0.000 2.409 118 V HA 0.212 nan 4.120 nan 0.000 0.290 118 V C -2.359 173.775 176.094 0.066 0.000 1.017 118 V CA -0.961 61.370 62.300 0.051 0.000 0.841 118 V CB 1.605 33.453 31.823 0.043 0.000 1.003 118 V HN -0.567 7.684 8.190 0.034 -0.041 0.426 119 A N 6.932 129.810 122.820 0.096 0.000 2.539 119 A HA 0.635 nan 4.320 nan 0.000 0.296 119 A C -2.885 174.792 177.584 0.155 0.000 1.073 119 A CA -1.214 50.891 52.037 0.113 0.000 0.700 119 A CB 2.908 21.979 19.000 0.119 0.000 1.296 119 A HN 0.076 8.190 8.150 0.107 0.101 0.405 120 S N -1.141 114.633 115.700 0.123 0.000 2.652 120 S HA 0.511 nan 4.470 nan 0.000 0.270 120 S C -0.662 173.990 174.600 0.086 0.000 1.243 120 S CA -0.701 57.571 58.200 0.121 0.000 0.999 120 S CB 1.558 64.809 63.200 0.086 0.000 0.973 120 S HN -0.071 8.296 8.310 0.096 0.000 0.544 121 I N 0.772 121.349 120.570 0.011 0.000 2.525 121 I HA 0.107 nan 4.170 nan 0.000 0.301 121 I C -1.147 174.914 176.117 -0.094 0.000 0.992 121 I CA -1.705 59.495 61.300 -0.167 0.000 1.162 121 I CB 2.532 40.235 38.000 -0.496 0.000 1.332 121 I HN 0.240 8.477 8.210 0.045 0.000 0.458 122 S N 6.677 122.320 115.700 -0.095 0.000 2.580 122 S HA 0.126 nan 4.470 nan 0.000 0.274 122 S C -0.872 173.697 174.600 -0.051 0.000 1.329 122 S CA -0.260 57.908 58.200 -0.054 0.000 1.036 122 S CB 0.553 63.726 63.200 -0.045 0.000 0.919 122 S HN 0.442 8.680 8.310 -0.119 0.000 0.515 123 L N 1.913 123.122 121.223 -0.024 0.000 2.418 123 L HA 0.292 nan 4.340 nan 0.000 0.265 123 L C -1.380 175.485 176.870 -0.008 0.000 1.143 123 L CA -2.845 51.992 54.840 -0.005 0.000 0.809 123 L CB 0.004 42.069 42.059 0.009 0.000 1.124 123 L HN 0.174 8.393 8.230 -0.018 0.000 0.456 124 P HA 0.039 nan 4.420 nan 0.000 0.278 124 P C -0.995 176.303 177.300 -0.005 0.000 1.238 124 P CA -0.415 62.680 63.100 -0.008 0.000 0.794 124 P CB 0.682 32.379 31.700 -0.006 0.000 0.955 128 c N 0.987 119.559 118.600 -0.046 0.000 2.649 128 c HA 0.054 nan 4.570 nan 0.000 0.377 128 c C 0.044 174.072 174.090 -0.103 0.000 1.321 128 c CA -0.936 55.351 56.329 -0.070 0.000 2.368 128 c CB -0.033 42.438 42.510 -0.065 0.000 2.597 128 c HN 0.027 8.233 8.230 -0.041 0.000 0.678 129 A N 1.065 123.785 122.820 -0.167 0.000 2.269 129 A HA 0.512 nan 4.320 nan 0.000 0.319 129 A C -1.089 176.384 177.584 -0.185 0.000 1.110 129 A CA -0.766 51.161 52.037 -0.183 0.000 0.847 129 A CB 1.590 20.439 19.000 -0.252 0.000 1.161 129 A HN 0.281 8.303 8.150 -0.213 0.000 0.497 133 G N 1.433 110.195 108.800 -0.064 0.000 2.258 133 G HA2 -0.260 nan 3.960 nan 0.000 0.233 133 G HA3 -0.260 nan 3.960 nan 0.000 0.233 133 G C -0.045 174.818 174.900 -0.061 0.000 1.006 133 G CA -0.009 45.059 45.100 -0.054 0.000 0.620 133 G HN 0.451 8.582 8.290 -0.070 0.117 0.511 134 T N 4.009 118.514 114.554 -0.081 0.000 2.928 134 T HA -0.131 nan 4.350 nan 0.000 0.305 134 T C -0.884 173.770 174.700 -0.077 0.000 1.035 134 T CA 1.278 63.329 62.100 -0.082 0.000 1.145 134 T CB 0.312 69.112 68.868 -0.113 0.000 0.963 134 T HN -0.603 7.506 8.240 -0.096 0.073 0.545 135 Q N 3.648 123.418 119.800 -0.051 0.000 2.267 135 Q HA 0.545 nan 4.340 nan 0.000 0.255 135 Q C -0.942 175.039 176.000 -0.032 0.000 0.923 135 Q CA 0.099 55.883 55.803 -0.032 0.000 0.925 135 Q CB 1.560 30.295 28.738 -0.005 0.000 1.195 135 Q HN 0.261 8.505 8.270 -0.043 0.000 0.417 136 c N 1.791 120.374 118.600 -0.029 0.000 2.848 136 c HA 0.788 nan 4.570 nan 0.000 0.317 136 c C -1.735 172.358 174.090 0.006 0.000 1.260 136 c CA -1.537 54.776 56.329 -0.027 0.000 1.656 136 c CB 3.991 46.466 42.510 -0.059 0.000 2.174 136 c HN 0.721 8.822 8.230 -0.028 0.113 0.479 137 L N 0.875 122.111 121.223 0.022 0.000 2.305 137 L HA 0.860 nan 4.340 nan 0.000 0.284 137 L C -2.320 174.564 176.870 0.022 0.000 1.013 137 L CA -1.134 53.733 54.840 0.044 0.000 0.819 137 L CB 2.593 44.702 42.059 0.084 0.000 1.227 137 L HN 0.651 8.892 8.230 0.019 0.000 0.417 138 I N 7.483 128.047 120.570 -0.010 0.000 2.441 138 I HA 0.629 nan 4.170 nan 0.000 0.295 138 I C -1.857 174.223 176.117 -0.062 0.000 0.994 138 I CA -1.014 60.273 61.300 -0.023 0.000 1.144 138 I CB 2.077 40.061 38.000 -0.027 0.000 1.314 138 I HN 0.921 9.126 8.210 -0.008 0.000 0.445 139 S N 4.486 120.140 115.700 -0.077 0.000 2.564 139 S HA 0.815 nan 4.470 nan 0.000 0.274 139 S C -0.938 173.532 174.600 -0.216 0.000 1.124 139 S CA -1.832 56.248 58.200 -0.200 0.000 0.869 139 S CB 3.423 66.466 63.200 -0.262 0.000 1.105 139 S HN -0.082 8.213 8.310 -0.024 0.000 0.472 140 G N -1.008 107.583 108.800 -0.348 0.000 2.356 140 G HA2 0.338 nan 3.960 nan 0.000 0.294 140 G HA3 0.338 nan 3.960 nan 0.000 0.294 140 G C -2.498 172.159 174.900 -0.406 0.000 1.423 140 G CA 0.587 45.507 45.100 -0.300 0.000 0.806 140 G HN 0.435 8.474 8.290 -0.419 0.000 0.527 141 W N 0.486 121.733 121.300 -0.090 0.000 3.015 141 W HA 0.385 nan 4.660 nan 0.000 0.429 141 W C -0.206 176.322 176.519 0.014 0.000 0.976 141 W CA -1.059 56.201 57.345 -0.142 0.000 2.086 141 W CB 0.352 29.563 29.460 -0.416 0.000 1.125 141 W HN 0.551 8.845 8.180 0.191 0.000 0.721 142 G N 0.125 109.038 108.800 0.189 0.000 2.563 142 G HA2 -0.075 nan 3.960 nan 0.000 0.283 142 G HA3 -0.075 nan 3.960 nan 0.000 0.283 142 G C -1.291 173.509 174.900 -0.166 0.000 1.309 142 G CA -0.791 44.427 45.100 0.197 0.000 1.022 142 G HN -0.372 8.100 8.290 0.080 -0.133 0.501 143 N N -1.653 116.746 118.700 -0.502 0.000 2.356 143 N HA -0.215 nan 4.740 nan 0.000 0.252 143 N C 1.304 176.627 175.510 -0.312 0.000 1.241 143 N CA 1.207 53.808 53.050 -0.748 0.000 0.861 143 N CB 0.708 38.884 38.487 -0.519 0.000 1.075 143 N HN -0.342 7.887 8.380 -0.251 0.000 0.461 144 T N -0.088 114.307 114.554 -0.266 0.000 3.069 144 T HA 0.167 nan 4.350 nan 0.000 0.252 144 T C -0.560 174.087 174.700 -0.088 0.000 1.053 144 T CA 0.023 62.043 62.100 -0.132 0.000 0.964 144 T CB 0.430 69.241 68.868 -0.094 0.000 1.005 144 T HN 0.324 8.362 8.240 -0.337 0.000 0.532 145 K N 2.004 122.349 120.400 -0.093 0.000 2.292 145 K HA 0.341 nan 4.320 nan 0.000 0.257 145 K C -0.389 176.194 176.600 -0.028 0.000 0.940 145 K CA -1.126 55.133 56.287 -0.047 0.000 0.811 145 K CB 1.853 34.332 32.500 -0.036 0.000 1.120 145 K HN -0.671 7.764 8.250 -0.139 -0.269 0.428 146 S N 2.912 118.606 115.700 -0.009 0.000 2.423 146 S HA -0.211 nan 4.470 nan 0.000 0.231 146 S C 0.475 175.081 174.600 0.011 0.000 1.014 146 S CA 1.884 60.088 58.200 0.006 0.000 0.965 146 S CB 0.402 63.610 63.200 0.012 0.000 0.785 146 S HN 0.431 8.736 8.310 -0.009 0.000 0.495 147 S N -0.230 115.475 115.700 0.008 0.000 2.779 147 S HA 0.152 nan 4.470 nan 0.000 0.293 147 S C -1.373 173.234 174.600 0.012 0.000 1.150 147 S CA -0.590 57.618 58.200 0.013 0.000 1.057 147 S CB 0.193 63.402 63.200 0.014 0.000 1.021 147 S HN -0.578 7.719 8.310 0.002 0.014 0.485 148 G N 2.395 111.205 108.800 0.018 0.000 2.462 148 G HA2 -0.218 nan 3.960 nan 0.000 0.685 148 G HA3 -0.218 nan 3.960 nan 0.000 0.685 148 G C -2.515 172.397 174.900 0.021 0.000 1.295 148 G CA -0.834 44.280 45.100 0.023 0.000 0.941 148 G HN -0.081 8.223 8.290 0.023 0.000 0.554 149 T N -3.926 110.652 114.554 0.041 0.000 2.841 149 T HA 0.287 nan 4.350 nan 0.000 0.285 149 T C -1.528 173.203 174.700 0.052 0.000 0.991 149 T CA -1.654 60.479 62.100 0.056 0.000 0.966 149 T CB 1.995 70.977 68.868 0.189 0.000 0.962 149 T HN -0.262 8.006 8.240 0.047 0.000 0.438 150 S N 3.370 119.047 115.700 -0.039 0.000 2.750 150 S HA 0.285 nan 4.470 nan 0.000 0.276 150 S C -1.583 172.955 174.600 -0.104 0.000 1.165 150 S CA -0.511 57.695 58.200 0.010 0.000 1.047 150 S CB 1.976 65.173 63.200 -0.005 0.000 1.056 150 S HN 0.445 8.983 8.310 -0.175 -0.333 0.481 151 Y N 6.533 126.863 120.300 0.050 0.000 2.327 151 Y HA 0.172 nan 4.550 nan 0.000 0.336 151 Y C -1.539 174.400 175.900 0.065 0.000 1.035 151 Y CA -2.503 55.637 58.100 0.066 0.000 1.165 151 Y CB 0.487 38.993 38.460 0.075 0.000 1.181 151 Y HN 0.086 8.569 8.280 0.338 0.000 0.494 152 P HA 0.129 nan 4.420 nan 0.000 0.279 152 P C -1.737 175.686 177.300 0.205 0.000 1.252 152 P CA -0.556 62.625 63.100 0.136 0.000 0.811 152 P CB 1.663 33.406 31.700 0.072 0.000 1.035 153 D N -0.648 119.853 120.400 0.168 0.000 2.367 153 D HA 0.063 nan 4.640 nan 0.000 0.207 153 D C -1.355 175.109 176.300 0.274 0.000 1.034 153 D CA 0.873 54.975 54.000 0.171 0.000 0.861 153 D CB 0.944 41.800 40.800 0.094 0.000 0.943 153 D HN 0.490 8.936 8.370 0.128 0.000 0.515 154 V N -8.550 111.517 119.914 0.256 0.000 2.975 154 V HA 0.550 nan 4.120 nan 0.000 0.318 154 V C -1.117 175.029 176.094 0.086 0.000 1.077 154 V CA -3.558 58.893 62.300 0.252 0.000 1.000 154 V CB 2.764 34.654 31.823 0.111 0.000 1.066 154 V HN -0.896 7.360 8.190 0.182 0.043 0.452 155 L N 1.919 123.054 121.223 -0.147 0.000 2.410 155 L HA 0.153 nan 4.340 nan 0.000 0.273 155 L C -0.618 176.001 176.870 -0.419 0.000 1.152 155 L CA 0.644 55.066 54.840 -0.696 0.000 0.855 155 L CB 1.116 42.745 42.059 -0.717 0.000 1.129 155 L HN -0.093 8.363 8.230 0.044 -0.200 0.463 156 K N 5.391 125.517 120.400 -0.458 0.000 2.164 156 K HA 0.670 nan 4.320 nan 0.000 0.258 156 K C -1.481 174.858 176.600 -0.436 0.000 0.951 156 K CA -2.309 53.759 56.287 -0.364 0.000 0.844 156 K CB 2.104 34.453 32.500 -0.252 0.000 1.099 156 K HN 0.078 7.979 8.250 -0.581 0.000 0.435 157 c N 0.907 119.144 118.600 -0.606 0.000 2.614 157 c HA 0.945 nan 4.570 nan 0.000 0.320 157 c C -1.921 171.811 174.090 -0.597 0.000 1.200 157 c CA -0.799 55.148 56.329 -0.637 0.000 1.700 157 c CB 3.103 45.118 42.510 -0.827 0.000 2.275 157 c HN 0.675 8.459 8.230 -0.743 0.000 0.492 158 L N 0.978 122.057 121.223 -0.240 0.000 2.493 158 L HA 0.319 nan 4.340 nan 0.000 0.265 158 L C -2.770 174.160 176.870 0.100 0.000 0.954 158 L CA 0.203 55.034 54.840 -0.016 0.000 0.844 158 L CB 4.436 46.508 42.059 0.022 0.000 1.302 158 L HN 0.833 8.960 8.230 -0.172 0.000 0.405 159 K N 6.911 127.439 120.400 0.214 0.000 2.211 159 K HA 0.670 nan 4.320 nan 0.000 0.275 159 K C -1.525 175.202 176.600 0.211 0.000 1.024 159 K CA -1.396 55.002 56.287 0.185 0.000 0.887 159 K CB 0.869 33.492 32.500 0.205 0.000 1.084 159 K HN 0.369 8.784 8.250 0.274 0.000 0.463 160 A N 5.734 128.616 122.820 0.102 0.000 2.547 160 A HA 0.635 nan 4.320 nan 0.000 0.297 160 A C -3.464 174.056 177.584 -0.107 0.000 1.056 160 A CA -2.179 49.854 52.037 -0.007 0.000 0.688 160 A CB 2.601 21.589 19.000 -0.019 0.000 1.282 160 A HN 0.755 8.938 8.150 0.054 0.000 0.400 161 P HA 0.694 nan 4.420 nan 0.000 0.287 161 P C -1.280 175.947 177.300 -0.122 0.000 1.270 161 P CA -1.396 61.617 63.100 -0.145 0.000 0.844 161 P CB 1.407 33.023 31.700 -0.141 0.000 1.068 162 I N 0.279 120.797 120.570 -0.088 0.000 2.556 162 I HA 0.022 nan 4.170 nan 0.000 0.284 162 I C -0.064 176.035 176.117 -0.030 0.000 1.114 162 I CA 0.634 61.910 61.300 -0.040 0.000 1.418 162 I CB -0.053 37.841 38.000 -0.176 0.000 1.394 162 I HN 0.214 8.361 8.210 -0.105 0.000 0.552 163 L N 7.052 128.292 121.223 0.028 0.000 2.416 163 L HA 0.250 nan 4.340 nan 0.000 0.262 163 L C -0.406 176.483 176.870 0.032 0.000 1.093 163 L CA -0.973 53.875 54.840 0.014 0.000 0.801 163 L CB 0.616 42.690 42.059 0.025 0.000 1.191 163 L HN 0.107 8.401 8.230 0.106 0.000 0.459 164 S N -0.467 115.244 115.700 0.018 0.000 2.572 164 S HA -0.110 nan 4.470 nan 0.000 0.279 164 S C 0.714 175.341 174.600 0.044 0.000 1.341 164 S CA -0.126 58.086 58.200 0.021 0.000 1.043 164 S CB 1.165 64.372 63.200 0.012 0.000 0.887 164 S HN 0.375 8.690 8.310 0.008 0.000 0.516 165 D N 4.336 124.764 120.400 0.046 0.000 2.149 165 D HA -0.252 nan 4.640 nan 0.000 0.198 165 D C 1.938 178.271 176.300 0.055 0.000 0.990 165 D CA 3.896 57.933 54.000 0.061 0.000 0.839 165 D CB -0.304 40.528 40.800 0.054 0.000 0.948 165 D HN 0.795 9.186 8.370 0.034 0.000 0.460 166 S N -1.673 114.050 115.700 0.038 0.000 2.383 166 S HA -0.220 nan 4.470 nan 0.000 0.227 166 S C 2.100 176.718 174.600 0.030 0.000 1.026 166 S CA 2.981 61.200 58.200 0.032 0.000 0.981 166 S CB -0.182 63.031 63.200 0.021 0.000 0.818 166 S HN -0.029 8.299 8.310 0.030 0.000 0.472 167 S N 3.889 119.606 115.700 0.027 0.000 2.382 167 S HA -0.271 nan 4.470 nan 0.000 0.228 167 S C 1.764 176.380 174.600 0.027 0.000 1.027 167 S CA 3.769 61.979 58.200 0.018 0.000 0.991 167 S CB -0.339 62.870 63.200 0.015 0.000 0.823 167 S HN -0.608 7.718 8.310 0.027 0.000 0.469 168 c N 2.331 120.967 118.600 0.060 0.000 2.436 168 c HA -0.310 nan 4.570 nan 0.000 0.277 168 c C 1.471 175.639 174.090 0.128 0.000 1.241 168 c CA 3.346 59.738 56.329 0.105 0.000 1.721 168 c CB -1.269 41.310 42.510 0.115 0.000 2.043 168 c HN -0.149 8.109 8.230 0.061 0.009 0.472 169 K N -1.213 119.249 120.400 0.103 0.000 2.148 169 K HA -0.321 nan 4.320 nan 0.000 0.204 169 K C 1.721 178.364 176.600 0.072 0.000 1.050 169 K CA 3.077 59.429 56.287 0.109 0.000 0.942 169 K CB -0.132 32.418 32.500 0.083 0.000 0.724 169 K HN 0.164 8.465 8.250 0.085 0.000 0.446 170 S N -1.888 113.830 115.700 0.030 0.000 2.402 170 S HA -0.139 nan 4.470 nan 0.000 0.229 170 S C 0.478 175.043 174.600 -0.058 0.000 1.021 170 S CA 2.393 60.591 58.200 -0.004 0.000 0.974 170 S CB 0.188 63.381 63.200 -0.012 0.000 0.800 170 S HN -0.182 8.147 8.310 0.030 0.000 0.484 171 A N 0.085 122.833 122.820 -0.120 0.000 1.929 171 A HA -0.084 nan 4.320 nan 0.000 0.216 171 A C 0.087 177.389 177.584 -0.469 0.000 1.176 171 A CA 1.753 53.571 52.037 -0.367 0.000 0.628 171 A CB 0.593 19.285 19.000 -0.514 0.000 0.816 171 A HN -0.595 7.401 8.150 -0.063 0.116 0.444 172 Y N -4.272 116.069 120.300 0.068 0.000 2.705 172 Y HA 0.353 nan 4.550 nan 0.000 0.355 172 Y C -2.830 173.134 175.900 0.106 0.000 1.039 172 Y CA -3.723 54.452 58.100 0.124 0.000 1.233 172 Y CB 0.634 39.232 38.460 0.230 0.000 1.103 172 Y HN -0.631 7.618 8.280 0.095 0.088 0.624 173 P HA 0.034 nan 4.420 nan 0.000 0.280 173 P C 0.188 177.553 177.300 0.109 0.000 1.244 173 P CA 0.216 63.381 63.100 0.109 0.000 0.784 173 P CB 0.198 31.935 31.700 0.061 0.000 0.913 174 G N 3.637 112.492 108.800 0.092 0.000 2.175 174 G HA2 -0.362 nan 3.960 nan 0.000 0.265 174 G HA3 -0.362 nan 3.960 nan 0.000 0.265 174 G C 0.116 175.064 174.900 0.081 0.000 0.979 174 G CA 0.858 45.999 45.100 0.070 0.000 0.663 174 G HN 0.519 8.861 8.290 0.087 0.000 0.533 175 Q N -2.180 117.706 119.800 0.143 0.000 2.214 175 Q HA 0.079 nan 4.340 nan 0.000 0.229 175 Q C -0.558 175.570 176.000 0.214 0.000 0.835 175 Q CA -0.365 55.524 55.803 0.144 0.000 0.953 175 Q CB 1.560 30.421 28.738 0.206 0.000 1.131 175 Q HN -0.388 7.953 8.270 0.186 0.040 0.501 176 I N -0.334 120.362 120.570 0.209 0.000 2.359 176 I HA 0.065 nan 4.170 nan 0.000 0.294 176 I C -0.183 176.013 176.117 0.132 0.000 0.987 176 I CA -1.225 60.194 61.300 0.198 0.000 1.225 176 I CB 0.253 38.359 38.000 0.177 0.000 1.366 176 I HN -0.251 8.067 8.210 0.179 0.000 0.466 177 T N 3.945 118.572 114.554 0.123 0.000 2.922 177 T HA 0.490 nan 4.350 nan 0.000 0.281 177 T C 0.823 175.575 174.700 0.086 0.000 1.005 177 T CA -1.804 60.347 62.100 0.086 0.000 0.982 177 T CB 2.239 71.151 68.868 0.073 0.000 1.158 177 T HN -0.248 8.081 8.240 0.149 0.000 0.566 178 S N -2.461 113.275 115.700 0.060 0.000 2.603 178 S HA -0.196 nan 4.470 nan 0.000 0.229 178 S C 0.790 175.428 174.600 0.063 0.000 0.972 178 S CA 1.968 60.200 58.200 0.054 0.000 0.935 178 S CB -0.258 62.956 63.200 0.022 0.000 0.769 178 S HN 0.278 8.614 8.310 0.044 0.000 0.536 179 N N 0.555 119.304 118.700 0.082 0.000 2.276 179 N HA 0.119 nan 4.740 nan 0.000 0.212 179 N C -1.593 174.032 175.510 0.191 0.000 1.127 179 N CA -0.409 52.718 53.050 0.127 0.000 0.834 179 N CB 0.655 39.240 38.487 0.162 0.000 1.014 179 N HN -0.651 7.707 8.380 0.082 0.071 0.491 180 M N -0.932 118.768 119.600 0.166 0.000 2.572 180 M HA 0.538 nan 4.480 nan 0.000 0.299 180 M C -2.271 174.140 176.300 0.186 0.000 1.205 180 M CA -0.137 55.235 55.300 0.119 0.000 0.876 180 M CB 5.022 37.673 32.600 0.085 0.000 1.728 180 M HN -0.750 7.545 8.290 0.151 0.086 0.458 181 F N -4.621 115.371 119.950 0.069 0.000 2.645 181 F HA 0.610 nan 4.527 nan 0.000 0.310 181 F C -2.607 173.240 175.800 0.079 0.000 1.102 181 F CA -2.278 55.759 58.000 0.062 0.000 0.952 181 F CB 2.895 41.931 39.000 0.060 0.000 1.326 181 F HN 0.185 8.311 8.300 -0.291 0.000 0.456 182 c N 0.156 118.900 118.600 0.240 0.000 2.397 182 c HA 0.919 nan 4.570 nan 0.000 0.343 182 c C -1.321 172.968 174.090 0.332 0.000 1.188 182 c CA -1.070 55.360 56.329 0.167 0.000 1.992 182 c CB 2.286 44.861 42.510 0.108 0.000 2.358 182 c HN 0.838 9.254 8.230 0.310 0.000 0.518 183 A N 2.163 125.162 122.820 0.298 0.000 2.497 183 A HA 0.498 nan 4.320 nan 0.000 0.280 183 A C -2.732 174.910 177.584 0.096 0.000 1.065 183 A CA 0.116 52.248 52.037 0.159 0.000 0.781 183 A CB 2.803 21.834 19.000 0.052 0.000 1.289 183 A HN 0.253 8.607 8.150 0.341 0.000 0.415 184 Y N 2.317 122.650 120.300 0.056 0.000 2.367 184 Y HA 0.104 nan 4.550 nan 0.000 0.342 184 Y C 0.774 176.692 175.900 0.030 0.000 0.979 184 Y CA -1.017 57.106 58.100 0.038 0.000 1.161 184 Y CB 0.825 39.305 38.460 0.033 0.000 1.155 184 Y HN 0.643 9.211 8.280 0.152 -0.197 0.503 185 L N 4.410 125.702 121.223 0.116 0.000 2.362 185 L HA -0.305 nan 4.340 nan 0.000 0.219 185 L C 1.061 177.977 176.870 0.076 0.000 1.134 185 L CA 2.610 57.491 54.840 0.069 0.000 0.807 185 L CB -0.311 41.768 42.059 0.033 0.000 0.927 185 L HN 0.597 8.878 8.230 0.084 0.000 0.447 186 E N -0.956 119.310 120.200 0.111 0.000 2.011 186 E HA -0.216 nan 4.350 nan 0.000 0.191 186 E C 1.171 177.812 176.600 0.068 0.000 0.980 186 E CA 1.483 57.929 56.400 0.077 0.000 0.814 186 E CB -0.162 29.581 29.700 0.072 0.000 0.775 186 E HN -0.293 8.124 8.360 0.161 0.040 0.454 187 G N -0.362 108.456 108.800 0.029 0.000 2.391 187 G HA2 -0.288 nan 3.960 nan 0.000 0.204 187 G HA3 -0.288 nan 3.960 nan 0.000 0.204 187 G C -1.601 173.294 174.900 -0.008 0.000 1.012 187 G CA -0.282 44.814 45.100 -0.007 0.000 0.651 187 G HN 0.175 8.686 8.290 0.036 -0.199 0.494 188 K N 2.036 122.455 120.400 0.031 0.000 2.471 188 K HA 0.337 nan 4.320 nan 0.000 0.252 188 K C -2.731 173.979 176.600 0.184 0.000 0.938 188 K CA -0.801 55.525 56.287 0.065 0.000 0.796 188 K CB 2.447 34.921 32.500 -0.043 0.000 1.161 188 K HN -0.763 7.453 8.250 0.079 0.081 0.425 189 D N 0.971 121.452 120.400 0.134 0.000 2.755 189 D HA 0.307 nan 4.640 nan 0.000 0.277 189 D C -1.629 174.734 176.300 0.105 0.000 1.261 189 D CA -0.683 53.402 54.000 0.142 0.000 0.759 189 D CB 3.514 44.382 40.800 0.113 0.000 1.279 189 D HN 0.193 8.617 8.370 0.090 0.000 0.420 190 S N -1.219 114.559 115.700 0.129 0.000 2.686 190 S HA 0.667 nan 4.470 nan 0.000 0.270 190 S C -1.309 173.328 174.600 0.062 0.000 1.194 190 S CA -0.525 57.737 58.200 0.103 0.000 0.990 190 S CB 1.657 64.963 63.200 0.176 0.000 1.029 190 S HN 0.228 8.640 8.310 0.171 0.000 0.560 191 c N -1.332 117.304 118.600 0.060 0.000 3.266 191 c HA 0.294 nan 4.570 nan 0.000 0.369 191 c C -1.266 172.884 174.090 0.100 0.000 1.580 191 c CA -0.785 55.577 56.329 0.055 0.000 1.165 191 c CB 2.813 45.332 42.510 0.014 0.000 1.835 191 c HN -0.048 8.364 8.230 0.080 -0.135 0.433 192 Q N 1.836 121.708 119.800 0.121 0.000 2.315 192 Q HA -0.089 nan 4.340 nan 0.000 0.289 192 Q C 1.035 177.209 176.000 0.289 0.000 1.044 192 Q CA 1.994 57.917 55.803 0.201 0.000 0.920 192 Q CB 0.257 29.124 28.738 0.215 0.000 1.214 192 Q HN 0.724 9.049 8.270 0.092 0.000 0.392 193 G N 4.564 113.568 108.800 0.340 0.000 2.213 193 G HA2 -0.462 nan 3.960 nan 0.000 0.236 193 G HA3 -0.462 nan 3.960 nan 0.000 0.236 193 G C 0.395 175.552 174.900 0.428 0.000 0.991 193 G CA 1.056 46.433 45.100 0.461 0.000 0.629 193 G HN 0.718 9.184 8.290 0.294 0.000 0.517 194 D N 0.959 121.526 120.400 0.278 0.000 2.367 194 D HA 0.091 nan 4.640 nan 0.000 0.207 194 D C 0.060 176.475 176.300 0.191 0.000 1.034 194 D CA 1.150 55.281 54.000 0.219 0.000 0.861 194 D CB 0.416 41.301 40.800 0.143 0.000 0.943 194 D HN -0.151 8.283 8.370 0.237 0.079 0.515 195 S N -1.023 114.791 115.700 0.191 0.000 2.558 195 S HA -0.120 nan 4.470 nan 0.000 0.288 195 S C 1.249 175.885 174.600 0.059 0.000 1.318 195 S CA 2.355 60.649 58.200 0.158 0.000 1.056 195 S CB 0.116 63.469 63.200 0.255 0.000 0.853 195 S HN -0.229 8.165 8.310 0.222 0.050 0.505 196 G N 4.650 113.471 108.800 0.034 0.000 2.234 196 G HA2 -0.426 nan 3.960 nan 0.000 0.260 196 G HA3 -0.426 nan 3.960 nan 0.000 0.260 196 G C -0.572 174.371 174.900 0.072 0.000 0.987 196 G CA 0.407 45.511 45.100 0.006 0.000 0.625 196 G HN 0.696 9.031 8.290 0.075 0.000 0.532 197 G N 0.512 109.378 108.800 0.110 0.000 2.634 197 G HA2 0.258 nan 3.960 nan 0.000 0.255 197 G HA3 0.258 nan 3.960 nan 0.000 0.255 197 G C -2.601 172.383 174.900 0.140 0.000 1.205 197 G CA -1.952 43.224 45.100 0.126 0.000 0.884 197 G HN -0.531 7.736 8.290 0.118 0.094 0.549 198 P HA 0.310 nan 4.420 nan 0.000 0.282 198 P C -1.820 175.551 177.300 0.118 0.000 1.249 198 P CA -0.511 62.690 63.100 0.170 0.000 0.806 198 P CB 1.108 32.996 31.700 0.313 0.000 0.984 199 V N 1.222 121.186 119.914 0.083 0.000 2.376 199 V HA 0.384 nan 4.120 nan 0.000 0.287 199 V C -1.304 174.806 176.094 0.027 0.000 1.015 199 V CA -0.799 61.511 62.300 0.016 0.000 0.834 199 V CB 1.584 33.379 31.823 -0.046 0.000 1.001 199 V HN 0.084 8.334 8.190 0.100 0.000 0.428 200 V N 7.558 127.480 119.914 0.012 0.000 2.459 200 V HA 0.699 nan 4.120 nan 0.000 0.295 200 V C -1.588 174.487 176.094 -0.032 0.000 1.029 200 V CA -1.504 60.774 62.300 -0.035 0.000 0.874 200 V CB 2.739 34.516 31.823 -0.075 0.000 0.985 200 V HN 0.652 8.860 8.190 0.030 0.000 0.438 201 c N 8.100 126.666 118.600 -0.056 0.000 2.431 201 c HA 0.596 nan 4.570 nan 0.000 0.321 201 c C 0.035 174.091 174.090 -0.057 0.000 1.202 201 c CA -1.498 54.795 56.329 -0.059 0.000 1.398 201 c CB 2.342 44.794 42.510 -0.097 0.000 2.047 201 c HN 0.682 8.872 8.230 -0.067 0.000 0.465 202 S N 5.297 120.973 115.700 -0.040 0.000 3.549 202 S HA -0.371 nan 4.470 nan 0.000 0.366 202 S C -0.100 174.477 174.600 -0.038 0.000 1.012 202 S CA 1.406 59.585 58.200 -0.034 0.000 1.141 202 S CB -1.547 61.629 63.200 -0.040 0.000 0.910 202 S HN 1.177 9.469 8.310 -0.030 0.000 0.471 203 G N -5.011 103.763 108.800 -0.043 0.000 2.162 203 G HA2 -0.400 nan 3.960 nan 0.000 0.260 203 G HA3 -0.400 nan 3.960 nan 0.000 0.260 203 G C -1.317 173.528 174.900 -0.091 0.000 0.976 203 G CA 0.294 45.359 45.100 -0.058 0.000 0.655 203 G HN 0.225 8.494 8.290 -0.035 0.000 0.533 210 Q N 1.250 121.074 119.800 0.039 0.000 2.378 210 Q HA 0.263 nan 4.340 nan 0.000 0.216 210 Q C -0.668 175.509 176.000 0.295 0.000 0.892 210 Q CA -0.104 55.749 55.803 0.083 0.000 0.931 210 Q CB 2.563 31.265 28.738 -0.060 0.000 1.086 210 Q HN 0.685 8.966 8.270 0.019 0.000 0.528 211 G N -3.092 105.893 108.800 0.308 0.000 2.695 211 G HA2 0.607 nan 3.960 nan 0.000 0.290 211 G HA3 0.607 nan 3.960 nan 0.000 0.290 211 G C -3.299 171.724 174.900 0.205 0.000 1.410 211 G CA -0.479 44.837 45.100 0.359 0.000 0.844 211 G HN -0.449 7.954 8.290 0.189 0.000 0.478 212 I N -0.778 119.910 120.570 0.196 0.000 2.499 212 I HA 0.337 nan 4.170 nan 0.000 0.288 212 I C -0.715 175.543 176.117 0.235 0.000 1.048 212 I CA -1.354 60.050 61.300 0.174 0.000 1.062 212 I CB 4.052 42.117 38.000 0.108 0.000 1.238 212 I HN -0.352 8.040 8.210 0.176 -0.076 0.426 213 V N 7.251 127.323 119.914 0.264 0.000 2.509 213 V HA -0.213 nan 4.120 nan 0.000 0.297 213 V C -0.845 175.293 176.094 0.073 0.000 1.014 213 V CA 1.864 64.280 62.300 0.193 0.000 1.127 213 V CB -1.765 30.184 31.823 0.209 0.000 0.925 213 V HN 0.335 8.661 8.190 0.226 0.000 0.480 214 S N 8.450 124.093 115.700 -0.096 0.000 3.334 214 S HA 0.573 nan 4.470 nan 0.000 0.224 214 S C -1.034 173.646 174.600 0.134 0.000 0.959 214 S CA -0.022 58.253 58.200 0.125 0.000 0.815 214 S CB 1.807 65.075 63.200 0.114 0.000 0.861 214 S HN 0.032 8.078 8.310 -0.440 0.000 0.596 215 W N -2.559 118.583 121.300 -0.264 0.000 2.988 215 W HA 0.373 nan 4.660 nan 0.000 0.355 215 W C -2.745 173.590 176.519 -0.306 0.000 1.233 215 W CA -0.938 56.254 57.345 -0.256 0.000 1.176 215 W CB 2.595 31.899 29.460 -0.260 0.000 1.477 215 W HN 0.111 7.969 8.180 -0.537 0.000 0.582 216 G N -3.030 105.820 108.800 0.083 0.000 2.430 216 G HA2 0.186 nan 3.960 nan 0.000 0.300 216 G HA3 0.186 nan 3.960 nan 0.000 0.300 216 G C -2.406 172.619 174.900 0.208 0.000 1.330 216 G CA 0.133 45.178 45.100 -0.093 0.000 0.813 216 G HN 0.003 8.464 8.290 0.284 0.000 0.487 220 c N 2.344 120.979 118.600 0.058 0.000 3.471 220 c HA 0.226 nan 4.570 nan 0.000 0.191 220 c C -1.500 172.619 174.090 0.048 0.000 1.480 220 c CA -0.645 55.714 56.329 0.051 0.000 1.281 220 c CB -1.254 41.277 42.510 0.036 0.000 1.898 220 c HN 0.358 8.618 8.230 0.051 0.000 0.533 221 Q N -1.874 117.958 119.800 0.053 0.000 2.920 221 Q HA 0.085 nan 4.340 nan 0.000 0.255 221 Q C -1.642 174.380 176.000 0.037 0.000 0.976 221 Q CA -0.691 55.136 55.803 0.040 0.000 0.862 221 Q CB 1.856 30.618 28.738 0.039 0.000 1.952 221 Q HN -0.084 8.448 8.270 0.061 -0.225 0.489 222 K N 1.813 122.228 120.400 0.025 0.000 2.448 222 K HA -0.181 nan 4.320 nan 0.000 0.278 222 K C 0.379 176.977 176.600 -0.002 0.000 1.009 222 K CA 1.298 57.597 56.287 0.020 0.000 0.995 222 K CB 0.081 32.590 32.500 0.014 0.000 0.917 222 K HN 0.435 8.698 8.250 0.021 0.000 0.481 223 N N 3.382 122.078 118.700 -0.007 0.000 2.753 223 N HA -0.320 nan 4.740 nan 0.000 0.251 223 N C -0.949 174.489 175.510 -0.120 0.000 1.097 223 N CA 1.962 54.981 53.050 -0.051 0.000 0.786 223 N CB -0.393 38.059 38.487 -0.059 0.000 1.137 223 N HN 0.718 8.992 8.380 0.015 0.116 0.566 224 K N -2.090 118.271 120.400 -0.065 0.000 2.762 224 K HA 0.445 nan 4.320 nan 0.000 0.180 224 K C -2.355 174.297 176.600 0.086 0.000 1.067 224 K CA -2.979 53.272 56.287 -0.060 0.000 0.973 224 K CB 0.579 33.094 32.500 0.024 0.000 1.290 224 K HN -0.568 7.604 8.250 -0.011 0.072 0.604 225 P HA 0.163 nan 4.420 nan 0.000 0.274 225 P C -0.350 176.986 177.300 0.060 0.000 1.256 225 P CA -0.702 62.459 63.100 0.102 0.000 0.795 225 P CB 1.148 32.897 31.700 0.081 0.000 1.038 226 G N -1.721 107.077 108.800 -0.004 0.000 2.442 226 G HA2 0.113 nan 3.960 nan 0.000 0.249 226 G HA3 0.113 nan 3.960 nan 0.000 0.249 226 G C -1.522 172.999 174.900 -0.630 0.000 1.263 226 G CA -0.450 44.464 45.100 -0.310 0.000 0.846 226 G HN -0.344 8.006 8.290 0.100 0.000 0.555 227 V N 3.359 122.599 119.914 -1.124 0.000 2.435 227 V HA 0.682 nan 4.120 nan 0.000 0.290 227 V C -1.005 174.311 176.094 -1.297 0.000 1.030 227 V CA -1.029 60.560 62.300 -1.185 0.000 0.881 227 V CB 0.887 31.595 31.823 -1.858 0.000 0.983 227 V HN 0.460 7.962 8.190 -1.147 0.000 0.445 228 Y N 4.965 124.849 120.300 -0.694 0.000 2.446 228 Y HA 0.421 nan 4.550 nan 0.000 0.345 228 Y C -0.200 175.409 175.900 -0.485 0.000 0.984 228 Y CA -2.237 55.470 58.100 -0.655 0.000 1.058 228 Y CB 3.613 41.407 38.460 -1.111 0.000 1.220 228 Y HN 0.958 8.829 8.280 -0.681 0.000 0.455 229 T N 5.377 119.900 114.554 -0.051 0.000 2.888 229 T HA -0.098 nan 4.350 nan 0.000 0.301 229 T C -0.730 174.102 174.700 0.220 0.000 1.001 229 T CA 1.438 63.589 62.100 0.087 0.000 1.147 229 T CB -0.132 68.780 68.868 0.073 0.000 0.931 229 T HN 0.255 8.492 8.240 -0.005 0.000 0.541 230 K N 6.984 127.601 120.400 0.363 0.000 2.231 230 K HA 0.148 nan 4.320 nan 0.000 0.275 230 K C 1.090 177.943 176.600 0.421 0.000 1.105 230 K CA -0.853 55.723 56.287 0.482 0.000 0.931 230 K CB 0.110 32.854 32.500 0.407 0.000 1.296 230 K HN 0.058 8.428 8.250 0.351 0.091 0.446 231 V N 5.463 125.607 119.914 0.384 0.000 2.594 231 V HA -0.356 nan 4.120 nan 0.000 0.253 231 V C 1.309 177.569 176.094 0.276 0.000 1.069 231 V CA 3.802 66.321 62.300 0.366 0.000 1.082 231 V CB -0.765 31.202 31.823 0.240 0.000 0.680 231 V HN 0.337 8.768 8.190 0.402 0.000 0.469 232 c N -2.204 116.490 118.600 0.157 0.000 2.422 232 c HA -0.207 nan 4.570 nan 0.000 0.286 232 c C 1.883 175.984 174.090 0.017 0.000 1.412 232 c CA 1.849 58.221 56.329 0.071 0.000 1.786 232 c CB -2.051 40.471 42.510 0.020 0.000 1.835 232 c HN 0.388 8.694 8.230 0.158 0.020 0.533 233 N N 1.454 120.114 118.700 -0.067 0.000 2.467 233 N HA -0.064 nan 4.740 nan 0.000 0.184 233 N C 0.496 175.751 175.510 -0.425 0.000 1.106 233 N CA 1.414 54.281 53.050 -0.305 0.000 0.892 233 N CB -0.039 38.129 38.487 -0.532 0.000 0.969 233 N HN -0.379 7.963 8.380 0.006 0.042 0.454 234 Y N -3.942 116.430 120.300 0.120 0.000 2.500 234 Y HA 0.119 nan 4.550 nan 0.000 0.246 234 Y C 0.302 176.351 175.900 0.248 0.000 1.146 234 Y CA -0.063 58.168 58.100 0.218 0.000 1.230 234 Y CB 0.735 39.349 38.460 0.257 0.000 1.214 234 Y HN 0.047 8.246 8.280 0.164 0.179 0.526 235 V N 0.386 120.444 119.914 0.240 0.000 2.343 235 V HA -0.483 nan 4.120 nan 0.000 0.247 235 V C 1.563 177.729 176.094 0.120 0.000 1.051 235 V CA 5.037 67.428 62.300 0.153 0.000 1.036 235 V CB -0.912 30.960 31.823 0.082 0.000 0.654 235 V HN -0.486 7.805 8.190 0.168 0.000 0.451 236 S N -0.970 114.802 115.700 0.120 0.000 2.402 236 S HA -0.282 nan 4.470 nan 0.000 0.229 236 S C 1.762 176.440 174.600 0.129 0.000 1.021 236 S CA 3.402 61.655 58.200 0.088 0.000 0.974 236 S CB -0.261 62.984 63.200 0.076 0.000 0.800 236 S HN 0.046 8.427 8.310 0.119 0.000 0.484 237 W N 3.978 125.319 121.300 0.068 0.000 2.358 237 W HA -0.227 nan 4.660 nan 0.000 0.303 237 W C 1.300 177.826 176.519 0.013 0.000 1.208 237 W CA 3.144 60.532 57.345 0.071 0.000 1.274 237 W CB -0.105 29.474 29.460 0.197 0.000 1.138 237 W HN -0.389 8.032 8.180 0.402 0.000 0.515 238 I N -0.596 119.942 120.570 -0.053 0.000 2.142 238 I HA -0.755 nan 4.170 nan 0.000 0.240 238 I C 1.848 177.718 176.117 -0.411 0.000 1.078 238 I CA 4.549 65.630 61.300 -0.364 0.000 1.343 238 I CB -0.203 37.750 38.000 -0.078 0.000 1.046 238 I HN 0.375 8.741 8.210 0.259 0.000 0.405 239 K N -1.137 119.128 120.400 -0.225 0.000 2.057 239 K HA -0.421 nan 4.320 nan 0.000 0.207 239 K C 2.846 179.304 176.600 -0.238 0.000 1.049 239 K CA 3.777 59.938 56.287 -0.209 0.000 0.931 239 K CB -0.350 32.087 32.500 -0.106 0.000 0.714 239 K HN -0.231 7.950 8.250 -0.115 0.000 0.440 240 Q N -1.364 118.311 119.800 -0.207 0.000 2.079 240 Q HA -0.278 nan 4.340 nan 0.000 0.200 240 Q C 2.609 178.440 176.000 -0.281 0.000 0.974 240 Q CA 3.456 59.148 55.803 -0.185 0.000 0.840 240 Q CB 0.065 28.737 28.738 -0.110 0.000 0.898 240 Q HN -0.169 8.000 8.270 -0.170 0.000 0.430 241 T N 2.431 116.699 114.554 -0.477 0.000 2.737 241 T HA -0.163 nan 4.350 nan 0.000 0.265 241 T C 2.537 176.913 174.700 -0.541 0.000 1.038 241 T CA 4.799 66.575 62.100 -0.541 0.000 1.144 241 T CB -0.415 67.894 68.868 -0.931 0.000 0.866 241 T HN -0.080 7.817 8.240 -0.573 0.000 0.434 242 I N -1.475 118.635 120.570 -0.767 0.000 2.394 242 I HA -0.243 nan 4.170 nan 0.000 0.251 242 I C 1.387 177.278 176.117 -0.377 0.000 1.136 242 I CA 3.387 64.085 61.300 -1.004 0.000 1.425 242 I CB -0.748 36.398 38.000 -1.423 0.000 1.079 242 I HN 0.003 7.758 8.210 -0.759 0.000 0.425 243 A N 0.141 122.802 122.820 -0.265 0.000 2.067 243 A HA -0.122 nan 4.320 nan 0.000 0.219 243 A C 0.996 178.545 177.584 -0.059 0.000 1.158 243 A CA 2.396 54.364 52.037 -0.116 0.000 0.661 243 A CB -0.385 18.553 19.000 -0.104 0.000 0.801 243 A HN -0.171 7.791 8.150 -0.314 0.000 0.452 244 S N -3.510 112.143 115.700 -0.079 0.000 2.568 244 S HA 0.162 nan 4.470 nan 0.000 0.232 244 S C -0.833 173.781 174.600 0.025 0.000 0.975 244 S CA 0.419 58.604 58.200 -0.026 0.000 0.949 244 S CB 0.644 63.818 63.200 -0.043 0.000 0.829 244 S HN -0.436 7.627 8.310 -0.150 0.158 0.479 986 G N 0.000 108.861 108.800 0.102 0.000 5.446 986 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 986 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 986 G CA 0.000 45.148 45.100 0.080 0.000 0.502 986 G HN 0.000 8.380 8.290 0.150 0.000 0.925