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 1smf_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.117 176.117 0.000 0.000 1.063 16 I CA 0.000 61.304 61.300 0.006 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 17 V N 6.497 126.420 119.914 0.016 0.000 2.583 17 V HA 0.143 nan 4.120 nan 0.000 0.287 17 V C 0.656 176.755 176.094 0.007 0.000 1.051 17 V CA -0.500 61.804 62.300 0.008 0.000 1.010 17 V CB 0.009 31.841 31.823 0.016 0.000 0.988 17 V HN 0.863 9.074 8.190 0.036 0.000 0.478 18 G N 6.906 115.703 108.800 -0.004 0.000 2.198 18 G HA2 -0.404 nan 3.960 nan 0.000 0.260 18 G HA3 -0.404 nan 3.960 nan 0.000 0.260 18 G C -0.981 173.926 174.900 0.013 0.000 1.025 18 G CA 0.507 45.602 45.100 -0.008 0.000 0.769 18 G HN 0.713 8.999 8.290 -0.007 0.000 0.507 19 G N -1.271 107.534 108.800 0.008 0.000 2.702 19 G HA2 0.639 nan 3.960 nan 0.000 0.254 19 G HA3 0.639 nan 3.960 nan 0.000 0.254 19 G C -1.534 173.400 174.900 0.056 0.000 1.380 19 G CA -1.295 43.805 45.100 -0.001 0.000 1.042 19 G HN -0.745 7.514 8.290 -0.008 0.026 0.557 20 Y N -6.727 113.556 120.300 -0.028 0.000 2.576 20 Y HA 0.376 nan 4.550 nan 0.000 0.346 20 Y C -1.334 174.542 175.900 -0.039 0.000 1.018 20 Y CA -2.880 55.203 58.100 -0.028 0.000 1.050 20 Y CB 1.152 39.598 38.460 -0.023 0.000 1.280 20 Y HN 0.227 8.202 8.280 -0.508 0.000 0.474 21 T N 3.939 118.538 114.554 0.075 0.000 2.817 21 T HA -0.171 nan 4.350 nan 0.000 0.295 21 T C 0.432 175.151 174.700 0.032 0.000 0.958 21 T CA 1.844 63.943 62.100 -0.002 0.000 1.157 21 T CB -0.813 68.077 68.868 0.038 0.000 0.898 21 T HN 0.214 8.537 8.240 0.138 0.000 0.536 22 c N 5.926 124.455 118.600 -0.118 0.000 2.398 22 c HA -0.206 nan 4.570 nan 0.000 0.276 22 c C 0.305 174.411 174.090 0.028 0.000 1.222 22 c CA 1.190 57.478 56.329 -0.069 0.000 1.746 22 c CB -0.595 41.807 42.510 -0.179 0.000 2.039 22 c HN 0.574 8.681 8.230 -0.206 0.000 0.470 23 G N -2.575 106.228 108.800 0.004 0.000 2.906 23 G HA2 -0.274 nan 3.960 nan 0.000 0.686 23 G HA3 -0.274 nan 3.960 nan 0.000 0.686 23 G C -1.999 172.902 174.900 0.002 0.000 1.170 23 G CA -0.739 44.372 45.100 0.018 0.000 0.775 23 G HN -0.473 7.805 8.290 -0.020 0.000 0.630 24 A N 3.167 125.997 122.820 0.017 0.000 2.540 24 A HA -0.126 nan 4.320 nan 0.000 0.239 24 A C 0.320 177.910 177.584 0.011 0.000 1.061 24 A CA 1.118 53.169 52.037 0.022 0.000 0.758 24 A CB -0.145 18.875 19.000 0.033 0.000 0.991 24 A HN 0.383 8.547 8.150 0.023 0.000 0.502 25 N N -1.070 117.634 118.700 0.007 0.000 2.936 25 N HA -0.316 nan 4.740 nan 0.000 0.236 25 N C 0.679 176.176 175.510 -0.021 0.000 0.930 25 N CA 1.368 54.417 53.050 -0.001 0.000 0.966 25 N CB -1.599 36.895 38.487 0.012 0.000 1.090 25 N HN 0.459 8.848 8.380 0.015 0.000 0.592 26 T N -6.692 107.841 114.554 -0.034 0.000 3.085 26 T HA -0.106 nan 4.350 nan 0.000 0.263 26 T C 0.437 175.090 174.700 -0.077 0.000 1.127 26 T CA 1.987 64.069 62.100 -0.030 0.000 1.103 26 T CB 0.528 69.391 68.868 -0.009 0.000 0.921 26 T HN -0.194 7.970 8.240 -0.035 0.054 0.510 27 V N 2.410 122.214 119.914 -0.183 0.000 2.384 27 V HA 0.455 nan 4.120 nan 0.000 0.257 27 V C -1.543 174.257 176.094 -0.490 0.000 0.969 27 V CA -3.306 58.734 62.300 -0.433 0.000 0.910 27 V CB -0.445 31.088 31.823 -0.482 0.000 1.150 27 V HN -0.006 8.051 8.190 -0.161 0.036 0.481 28 P HA -0.003 nan 4.420 nan 0.000 0.234 28 P C 0.075 177.354 177.300 -0.035 0.000 1.167 28 P CA 1.716 64.764 63.100 -0.086 0.000 0.763 28 P CB -0.310 31.404 31.700 0.023 0.000 0.835 29 Y N -5.225 115.102 120.300 0.044 0.000 2.478 29 Y HA 0.198 nan 4.550 nan 0.000 0.261 29 Y C -0.640 175.298 175.900 0.063 0.000 1.127 29 Y CA -2.793 55.338 58.100 0.052 0.000 1.288 29 Y CB -1.252 37.234 38.460 0.044 0.000 1.084 29 Y HN -0.422 7.332 8.280 -0.756 0.072 0.530 30 Q N 2.287 121.939 119.800 -0.247 0.000 2.289 30 Q HA -0.062 nan 4.340 nan 0.000 0.273 30 Q C -1.082 174.993 176.000 0.126 0.000 1.029 30 Q CA 0.753 56.517 55.803 -0.065 0.000 0.896 30 Q CB -0.027 28.567 28.738 -0.239 0.000 1.182 30 Q HN -0.572 7.329 8.270 -0.547 0.041 0.385 31 V N 0.566 120.591 119.914 0.184 0.000 2.919 31 V HA 0.834 nan 4.120 nan 0.000 0.316 31 V C -1.742 174.505 176.094 0.255 0.000 1.077 31 V CA -3.677 58.736 62.300 0.188 0.000 0.977 31 V CB 2.818 34.696 31.823 0.091 0.000 1.039 31 V HN 0.300 8.488 8.190 0.170 0.105 0.441 32 S N 0.495 116.256 115.700 0.103 0.000 2.451 32 S HA 0.675 nan 4.470 nan 0.000 0.301 32 S C -0.744 173.726 174.600 -0.217 0.000 1.116 32 S CA -2.004 56.181 58.200 -0.024 0.000 1.093 32 S CB 1.312 64.307 63.200 -0.342 0.000 1.017 32 S HN 0.200 8.527 8.310 0.030 0.000 0.482 33 L N 6.187 127.149 121.223 -0.435 0.000 2.275 33 L HA 0.573 nan 4.340 nan 0.000 0.288 33 L C -1.706 174.684 176.870 -0.800 0.000 1.046 33 L CA -0.806 53.636 54.840 -0.663 0.000 0.805 33 L CB 0.373 41.854 42.059 -0.963 0.000 1.193 33 L HN 0.876 8.726 8.230 -0.468 0.099 0.426 38 G N 0.520 109.248 108.800 -0.119 0.000 2.179 38 G HA2 -0.336 nan 3.960 nan 0.000 0.260 38 G HA3 -0.336 nan 3.960 nan 0.000 0.260 38 G C -1.705 173.282 174.900 0.146 0.000 0.977 38 G CA 0.761 45.876 45.100 0.026 0.000 0.641 38 G HN -0.010 8.455 8.290 -0.156 -0.269 0.533 39 Y N -8.224 112.052 120.300 -0.040 0.000 2.687 39 Y HA 0.190 nan 4.550 nan 0.000 0.338 39 Y C -2.784 173.119 175.900 0.004 0.000 1.189 39 Y CA -3.686 54.393 58.100 -0.035 0.000 1.097 39 Y CB 0.945 39.382 38.460 -0.039 0.000 1.342 39 Y HN -1.180 6.909 8.280 -0.332 -0.007 0.461 40 H N 2.877 121.883 119.070 -0.105 0.000 2.899 40 H HA -0.064 nan 4.556 nan 0.000 0.303 40 H C -0.514 174.794 175.328 -0.033 0.000 1.042 40 H CA -0.230 55.698 56.048 -0.201 0.000 1.479 40 H CB -0.084 29.538 29.762 -0.234 0.000 1.493 40 H HN 0.296 8.654 8.280 0.130 0.000 0.534 41 F N 2.861 122.352 119.950 -0.764 0.000 2.834 41 F HA 0.334 nan 4.527 nan 0.000 0.332 41 F C -1.618 173.944 175.800 -0.397 0.000 1.056 41 F CA -0.618 57.132 58.000 -0.416 0.000 1.178 41 F CB 1.352 40.173 39.000 -0.299 0.000 1.037 41 F HN -0.109 7.471 8.300 -1.199 0.000 0.580 42 c N -1.035 116.910 118.600 -1.091 0.000 3.285 42 c HA 0.417 nan 4.570 nan 0.000 0.325 42 c C -1.185 172.662 174.090 -0.403 0.000 1.304 42 c CA -0.258 55.750 56.329 -0.536 0.000 1.319 42 c CB 4.325 46.581 42.510 -0.423 0.000 1.640 42 c HN -0.817 6.423 8.230 -1.649 0.000 0.477 43 G N -0.269 108.522 108.800 -0.016 0.000 2.568 43 G HA2 0.738 nan 3.960 nan 0.000 0.293 43 G HA3 0.738 nan 3.960 nan 0.000 0.293 43 G C -2.214 172.702 174.900 0.027 0.000 1.347 43 G CA -1.501 43.678 45.100 0.131 0.000 1.039 43 G HN 0.703 8.917 8.290 0.036 0.097 0.523 44 G N -4.451 104.402 108.800 0.088 0.000 2.488 44 G HA2 0.334 nan 3.960 nan 0.000 0.301 44 G HA3 0.334 nan 3.960 nan 0.000 0.301 44 G C -2.513 172.468 174.900 0.135 0.000 1.339 44 G CA 0.261 45.409 45.100 0.079 0.000 0.803 44 G HN -0.613 7.765 8.290 0.147 0.000 0.482 45 S N -1.014 114.774 115.700 0.146 0.000 2.557 45 S HA 0.703 nan 4.470 nan 0.000 0.291 45 S C -1.830 172.876 174.600 0.177 0.000 1.116 45 S CA -0.885 57.436 58.200 0.202 0.000 0.992 45 S CB 3.416 66.730 63.200 0.191 0.000 1.028 45 S HN 0.429 8.813 8.310 0.122 0.000 0.484 46 L N 5.978 127.322 121.223 0.200 0.000 2.278 46 L HA 0.405 nan 4.340 nan 0.000 0.287 46 L C -0.903 176.058 176.870 0.150 0.000 1.072 46 L CA -0.544 54.397 54.840 0.167 0.000 0.819 46 L CB 0.738 42.891 42.059 0.157 0.000 1.176 46 L HN 0.610 8.882 8.230 0.252 0.109 0.435 47 I N 1.883 122.536 120.570 0.138 0.000 3.854 47 I HA 0.158 nan 4.170 nan 0.000 0.312 47 I C -0.832 175.343 176.117 0.097 0.000 1.273 47 I CA 0.382 61.738 61.300 0.094 0.000 1.298 47 I CB 0.398 38.441 38.000 0.072 0.000 1.071 47 I HN 0.266 8.576 8.210 0.168 0.000 0.428 48 N N -1.663 117.122 118.700 0.142 0.000 3.308 48 N HA 0.077 nan 4.740 nan 0.000 0.276 48 N C -0.294 175.303 175.510 0.145 0.000 1.533 48 N CA -0.418 52.710 53.050 0.130 0.000 0.878 48 N CB 1.298 39.863 38.487 0.130 0.000 1.566 48 N HN -0.752 7.734 8.380 0.177 0.000 0.546 49 S N -1.886 113.887 115.700 0.120 0.000 2.507 49 S HA -0.250 nan 4.470 nan 0.000 0.235 49 S C 0.746 175.391 174.600 0.075 0.000 0.988 49 S CA 3.187 61.441 58.200 0.090 0.000 0.944 49 S CB 0.143 63.383 63.200 0.066 0.000 0.762 49 S HN 0.500 8.878 8.310 0.112 0.000 0.526 50 Q N -0.910 118.957 119.800 0.112 0.000 2.164 50 Q HA 0.218 nan 4.340 nan 0.000 0.226 50 Q C -2.065 173.863 176.000 -0.121 0.000 0.813 50 Q CA -0.223 55.565 55.803 -0.025 0.000 0.978 50 Q CB 1.587 30.298 28.738 -0.045 0.000 1.149 50 Q HN 0.055 8.395 8.270 0.204 0.052 0.489 51 W N -2.554 118.756 121.300 0.017 0.000 3.022 51 W HA 0.408 nan 4.660 nan 0.000 0.335 51 W C -1.773 174.764 176.519 0.029 0.000 1.133 51 W CA -0.575 56.780 57.345 0.016 0.000 1.219 51 W CB 3.583 33.044 29.460 0.002 0.000 1.409 51 W HN -0.581 7.780 8.180 0.302 0.000 0.507 52 V N 2.230 122.315 119.914 0.285 0.000 2.628 52 V HA 0.718 nan 4.120 nan 0.000 0.306 52 V C -1.748 174.468 176.094 0.203 0.000 1.045 52 V CA -1.524 60.892 62.300 0.192 0.000 0.905 52 V CB 2.803 34.692 31.823 0.110 0.000 0.997 52 V HN 0.734 9.095 8.190 0.284 0.000 0.436 53 V N 6.511 126.518 119.914 0.156 0.000 2.459 53 V HA 0.730 nan 4.120 nan 0.000 0.295 53 V C -1.720 174.430 176.094 0.093 0.000 1.029 53 V CA -1.572 60.809 62.300 0.135 0.000 0.874 53 V CB 1.183 33.079 31.823 0.121 0.000 0.985 53 V HN 0.684 8.960 8.190 0.145 0.000 0.438 54 S N 5.127 120.866 115.700 0.064 0.000 2.840 54 S HA 0.535 nan 4.470 nan 0.000 0.307 54 S C -2.497 172.075 174.600 -0.048 0.000 1.180 54 S CA -2.042 56.162 58.200 0.007 0.000 0.846 54 S CB 3.321 66.513 63.200 -0.014 0.000 1.233 54 S HN 0.900 9.259 8.310 0.081 0.000 0.548 55 A N -0.841 121.897 122.820 -0.137 0.000 2.331 55 A HA 0.374 nan 4.320 nan 0.000 0.283 55 A C 0.236 177.632 177.584 -0.314 0.000 1.142 55 A CA -1.102 50.785 52.037 -0.251 0.000 0.812 55 A CB 0.786 19.530 19.000 -0.427 0.000 1.074 55 A HN 0.493 8.558 8.150 -0.142 0.000 0.497 56 A N 5.509 128.098 122.820 -0.384 0.000 1.948 56 A HA -0.290 nan 4.320 nan 0.000 0.220 56 A C 1.527 178.807 177.584 -0.506 0.000 1.177 56 A CA 3.054 54.758 52.037 -0.556 0.000 0.636 56 A CB -0.561 17.741 19.000 -1.164 0.000 0.815 56 A HN 0.672 8.630 8.150 -0.365 -0.027 0.449 57 H N -4.746 114.129 119.070 -0.325 0.000 2.563 57 H HA -0.049 nan 4.556 nan 0.000 0.272 57 H C 0.581 175.947 175.328 0.064 0.000 1.005 57 H CA 1.526 57.553 56.048 -0.034 0.000 1.171 57 H CB -0.820 28.998 29.762 0.094 0.000 1.351 57 H HN 0.123 8.473 8.280 -0.409 -0.315 0.602 58 c N -0.958 117.529 118.600 -0.188 0.000 2.618 58 c HA -0.021 nan 4.570 nan 0.000 0.264 58 c C -0.319 173.859 174.090 0.146 0.000 1.334 58 c CA 0.696 57.054 56.329 0.050 0.000 1.731 58 c CB -1.515 40.982 42.510 -0.022 0.000 1.852 58 c HN -0.427 7.401 8.230 -0.361 0.185 0.566 59 Y N 2.491 122.792 120.300 0.001 0.000 2.811 59 Y HA -0.290 nan 4.550 nan 0.000 0.334 59 Y C -1.363 174.534 175.900 -0.005 0.000 1.247 59 Y CA 1.352 59.460 58.100 0.013 0.000 1.526 59 Y CB 0.324 38.779 38.460 -0.009 0.000 1.284 59 Y HN -0.542 7.673 8.280 0.152 0.156 0.586 60 K N 6.824 126.567 120.400 -1.096 0.000 2.642 60 K HA 0.131 nan 4.320 nan 0.000 0.290 60 K C -2.311 173.827 176.600 -0.771 0.000 1.006 60 K CA -1.372 54.395 56.287 -0.866 0.000 0.869 60 K CB 2.092 34.258 32.500 -0.556 0.000 1.499 60 K HN -0.108 7.523 8.250 -1.032 0.000 0.403 61 S N -0.496 114.922 115.700 -0.469 0.000 2.601 61 S HA 0.035 nan 4.470 nan 0.000 0.271 61 S C 0.821 175.297 174.600 -0.207 0.000 1.305 61 S CA 1.188 59.233 58.200 -0.259 0.000 1.022 61 S CB 0.318 63.439 63.200 -0.133 0.000 0.940 61 S HN 0.237 8.316 8.310 -0.385 0.000 0.525 62 G N 3.261 111.980 108.800 -0.135 0.000 2.291 62 G HA2 -0.221 nan 3.960 nan 0.000 0.271 62 G HA3 -0.221 nan 3.960 nan 0.000 0.271 62 G C -0.904 173.936 174.900 -0.101 0.000 1.099 62 G CA -0.093 44.944 45.100 -0.105 0.000 0.919 62 G HN 0.239 8.464 8.290 -0.109 0.000 0.496 63 I N 0.141 120.664 120.570 -0.078 0.000 2.365 63 I HA -0.025 nan 4.170 nan 0.000 0.291 63 I C -1.945 174.137 176.117 -0.058 0.000 1.004 63 I CA -0.231 61.053 61.300 -0.027 0.000 1.311 63 I CB 0.901 38.910 38.000 0.016 0.000 1.401 63 I HN -0.234 7.926 8.210 -0.083 0.000 0.491 64 Q N 7.066 126.815 119.800 -0.085 0.000 2.316 64 Q HA 0.647 nan 4.340 nan 0.000 0.264 64 Q C -1.721 174.184 176.000 -0.158 0.000 0.987 64 Q CA -1.439 54.292 55.803 -0.119 0.000 0.852 64 Q CB 3.251 31.892 28.738 -0.163 0.000 1.287 64 Q HN 0.474 8.697 8.270 -0.078 0.000 0.448 65 V N 7.254 127.100 119.914 -0.114 0.000 2.406 65 V HA 0.427 nan 4.120 nan 0.000 0.272 65 V C -1.386 174.655 176.094 -0.088 0.000 1.043 65 V CA -0.429 61.810 62.300 -0.102 0.000 0.915 65 V CB 0.252 32.045 31.823 -0.049 0.000 0.988 65 V HN 1.024 9.166 8.190 -0.079 0.000 0.466 66 R N 6.549 126.972 120.500 -0.128 0.000 2.288 66 R HA 0.787 nan 4.340 nan 0.000 0.326 66 R C -0.960 175.363 176.300 0.038 0.000 0.959 66 R CA -1.531 54.531 56.100 -0.063 0.000 0.834 66 R CB 0.636 30.748 30.300 -0.313 0.000 1.157 66 R HN 0.832 9.005 8.270 -0.163 0.000 0.470 70 E N -0.359 119.943 120.200 0.169 0.000 2.366 70 E HA 0.090 nan 4.350 nan 0.000 0.266 70 E C -1.112 175.673 176.600 0.309 0.000 1.051 70 E CA 0.559 57.071 56.400 0.188 0.000 0.884 70 E CB 0.923 30.657 29.700 0.058 0.000 1.006 70 E HN -0.504 7.937 8.360 0.190 0.033 0.417 71 D N 2.189 122.745 120.400 0.260 0.000 3.195 71 D HA 0.113 nan 4.640 nan 0.000 0.245 71 D C -1.012 175.493 176.300 0.342 0.000 1.462 71 D CA 1.241 55.424 54.000 0.304 0.000 1.259 71 D CB 2.701 43.589 40.800 0.147 0.000 1.199 71 D HN 0.251 8.721 8.370 0.167 0.000 0.345 72 N N 1.135 119.940 118.700 0.174 0.000 2.415 72 N HA 0.198 nan 4.740 nan 0.000 0.246 72 N C 2.064 177.580 175.510 0.009 0.000 1.078 72 N CA -0.327 52.791 53.050 0.113 0.000 0.942 72 N CB 0.549 39.079 38.487 0.072 0.000 1.140 72 N HN -0.551 8.189 8.380 0.129 -0.282 0.501 73 I N 1.004 121.494 120.570 -0.134 0.000 3.176 73 I HA -0.230 nan 4.170 nan 0.000 0.275 73 I C -0.088 175.941 176.117 -0.147 0.000 1.298 73 I CA 1.784 62.900 61.300 -0.308 0.000 1.445 73 I CB -0.674 36.912 38.000 -0.691 0.000 1.075 73 I HN 0.773 8.922 8.210 -0.101 0.000 0.482 74 N N -2.201 116.462 118.700 -0.062 0.000 2.254 74 N HA 0.090 nan 4.740 nan 0.000 0.190 74 N C -0.467 175.049 175.510 0.010 0.000 1.107 74 N CA 0.740 53.777 53.050 -0.021 0.000 0.869 74 N CB 1.552 40.037 38.487 -0.004 0.000 0.983 74 N HN -0.241 8.342 8.380 -0.039 -0.227 0.487 75 V N -0.045 119.881 119.914 0.020 0.000 2.656 75 V HA 0.105 nan 4.120 nan 0.000 0.307 75 V C -0.868 175.249 176.094 0.039 0.000 1.051 75 V CA -0.925 61.392 62.300 0.030 0.000 0.893 75 V CB 3.298 35.137 31.823 0.027 0.000 0.999 75 V HN -0.778 7.480 8.190 0.015 -0.059 0.426 76 V N 6.240 126.174 119.914 0.033 0.000 2.427 76 V HA -0.054 nan 4.120 nan 0.000 0.268 76 V C -0.205 175.888 176.094 -0.001 0.000 1.046 76 V CA 0.679 62.985 62.300 0.010 0.000 0.970 76 V CB -0.872 30.933 31.823 -0.029 0.000 1.001 76 V HN 0.350 8.557 8.190 0.028 0.000 0.476 77 E N 7.630 127.831 120.200 0.003 0.000 2.465 77 E HA 0.163 nan 4.350 nan 0.000 0.209 77 E C 0.256 176.852 176.600 -0.006 0.000 0.951 77 E CA 0.140 56.543 56.400 0.006 0.000 0.997 77 E CB 1.240 30.954 29.700 0.023 0.000 1.025 77 E HN 0.602 9.470 8.360 0.009 -0.503 0.500 78 G N -0.565 108.223 108.800 -0.021 0.000 3.898 78 G HA2 -0.236 nan 3.960 nan 0.000 0.196 78 G HA3 -0.236 nan 3.960 nan 0.000 0.196 78 G C -0.321 174.561 174.900 -0.031 0.000 1.322 78 G CA 0.260 45.343 45.100 -0.027 0.000 0.942 78 G HN 0.110 8.840 8.290 -0.029 -0.458 0.400 79 N N 0.968 119.662 118.700 -0.010 0.000 2.276 79 N HA 0.124 nan 4.740 nan 0.000 0.212 79 N C -1.020 174.487 175.510 -0.005 0.000 1.127 79 N CA -0.095 52.952 53.050 -0.005 0.000 0.834 79 N CB 0.524 39.019 38.487 0.015 0.000 1.014 79 N HN 0.350 8.733 8.380 0.005 0.000 0.491 80 E N -0.287 119.893 120.200 -0.033 0.000 2.390 80 E HA 0.078 nan 4.350 nan 0.000 0.261 80 E C -1.559 174.997 176.600 -0.072 0.000 1.076 80 E CA 0.753 57.138 56.400 -0.025 0.000 0.905 80 E CB 0.728 30.366 29.700 -0.104 0.000 0.984 80 E HN -0.249 8.006 8.360 -0.057 0.071 0.427 81 Q N 0.818 120.647 119.800 0.048 0.000 2.263 81 Q HA 0.222 nan 4.340 nan 0.000 0.266 81 Q C -1.754 174.419 176.000 0.288 0.000 1.002 81 Q CA -0.946 54.887 55.803 0.050 0.000 0.790 81 Q CB 3.269 32.036 28.738 0.048 0.000 1.272 81 Q HN 0.237 8.600 8.270 0.156 0.000 0.435 82 F N 3.590 123.522 119.950 -0.031 0.000 2.388 82 F HA 0.798 nan 4.527 nan 0.000 0.358 82 F C -0.458 175.320 175.800 -0.038 0.000 1.122 82 F CA -2.502 55.474 58.000 -0.040 0.000 1.056 82 F CB 0.753 39.729 39.000 -0.041 0.000 1.155 82 F HN 0.353 8.716 8.300 0.106 0.000 0.461 83 I N 5.821 126.460 120.570 0.115 0.000 2.499 83 I HA 0.206 nan 4.170 nan 0.000 0.288 83 I C -1.034 175.081 176.117 -0.004 0.000 1.048 83 I CA -1.095 60.230 61.300 0.041 0.000 1.062 83 I CB 3.461 41.471 38.000 0.016 0.000 1.238 83 I HN 0.898 9.160 8.210 0.087 0.000 0.426 84 S N 7.085 122.776 115.700 -0.015 0.000 2.562 84 S HA 0.147 nan 4.470 nan 0.000 0.281 84 S C -0.680 173.886 174.600 -0.056 0.000 1.333 84 S CA 0.454 58.632 58.200 -0.037 0.000 1.052 84 S CB 0.149 63.329 63.200 -0.033 0.000 0.884 84 S HN 0.494 8.804 8.310 -0.000 0.000 0.506 85 A N 3.726 126.510 122.820 -0.060 0.000 2.450 85 A HA 0.028 nan 4.320 nan 0.000 0.255 85 A C -0.589 176.950 177.584 -0.076 0.000 1.096 85 A CA 0.353 52.346 52.037 -0.074 0.000 0.778 85 A CB 0.027 18.997 19.000 -0.050 0.000 1.031 85 A HN -0.049 8.067 8.150 -0.056 0.000 0.494 86 S N 3.630 119.263 115.700 -0.112 0.000 2.404 86 S HA -0.015 nan 4.470 nan 0.000 0.223 86 S C 0.149 174.703 174.600 -0.077 0.000 1.040 86 S CA 2.026 60.166 58.200 -0.101 0.000 0.957 86 S CB 0.912 64.025 63.200 -0.145 0.000 0.826 86 S HN 0.621 8.734 8.310 -0.157 0.103 0.491 87 K N 0.059 120.402 120.400 -0.095 0.000 2.523 87 K HA 0.287 nan 4.320 nan 0.000 0.257 87 K C -2.385 174.233 176.600 0.029 0.000 0.932 87 K CA -0.599 55.673 56.287 -0.024 0.000 0.812 87 K CB 3.961 36.440 32.500 -0.034 0.000 1.326 87 K HN -0.825 7.331 8.250 -0.156 0.000 0.433 88 S N 2.328 118.108 115.700 0.133 0.000 2.669 88 S HA 0.482 nan 4.470 nan 0.000 0.315 88 S C -0.631 174.076 174.600 0.179 0.000 1.106 88 S CA -0.241 58.086 58.200 0.212 0.000 1.107 88 S CB 0.832 64.261 63.200 0.382 0.000 0.990 88 S HN 0.268 8.671 8.310 0.154 0.000 0.471 89 I N 8.487 129.174 120.570 0.195 0.000 2.307 89 I HA 0.072 nan 4.170 nan 0.000 0.287 89 I C -1.543 174.706 176.117 0.220 0.000 1.054 89 I CA -0.625 60.788 61.300 0.188 0.000 1.218 89 I CB 0.478 38.614 38.000 0.228 0.000 1.398 89 I HN 0.910 9.261 8.210 0.236 0.000 0.475 90 V N 7.696 127.659 119.914 0.083 0.000 2.649 90 V HA -0.029 nan 4.120 nan 0.000 0.292 90 V C -0.220 175.950 176.094 0.128 0.000 1.055 90 V CA -0.862 61.461 62.300 0.039 0.000 1.023 90 V CB 0.081 31.827 31.823 -0.128 0.000 0.992 90 V HN 0.147 8.324 8.190 -0.020 0.000 0.480 91 H N 8.348 127.389 119.070 -0.048 0.000 3.070 91 H HA 0.048 nan 4.556 nan 0.000 0.313 91 H C 0.810 176.115 175.328 -0.037 0.000 0.997 91 H CA -0.156 55.742 56.048 -0.251 0.000 1.438 91 H CB 1.618 31.032 29.762 -0.579 0.000 1.455 91 H HN 0.037 8.336 8.280 0.031 0.000 0.575 92 P HA -0.095 nan 4.420 nan 0.000 0.223 92 P C -0.559 176.782 177.300 0.069 0.000 1.144 92 P CA 1.756 64.834 63.100 -0.037 0.000 0.783 92 P CB 0.139 31.808 31.700 -0.052 0.000 0.771 93 S N -2.937 112.914 115.700 0.251 0.000 2.575 93 S HA 0.064 nan 4.470 nan 0.000 0.237 93 S C -0.683 174.029 174.600 0.187 0.000 0.975 93 S CA -0.646 57.689 58.200 0.225 0.000 0.960 93 S CB 0.157 63.495 63.200 0.229 0.000 0.822 93 S HN -0.496 8.027 8.310 0.435 0.049 0.472 94 Y N 4.864 125.218 120.300 0.089 0.000 2.810 94 Y HA -0.310 nan 4.550 nan 0.000 0.332 94 Y C -1.324 174.572 175.900 -0.007 0.000 1.243 94 Y CA 1.086 59.187 58.100 0.003 0.000 1.537 94 Y CB 0.295 38.758 38.460 0.003 0.000 1.265 94 Y HN -0.303 8.029 8.280 0.359 0.163 0.572 95 N N 7.973 126.316 118.700 -0.596 0.000 2.483 95 N HA 0.193 nan 4.740 nan 0.000 0.267 95 N C 0.188 175.198 175.510 -0.834 0.000 0.998 95 N CA -1.551 51.148 53.050 -0.585 0.000 0.918 95 N CB 1.606 39.934 38.487 -0.266 0.000 1.215 95 N HN -0.070 8.117 8.380 -0.321 0.000 0.500 96 S N 6.427 121.608 115.700 -0.864 0.000 2.474 96 S HA -0.213 nan 4.470 nan 0.000 0.235 96 S C 0.919 175.353 174.600 -0.277 0.000 0.997 96 S CA 2.848 60.732 58.200 -0.526 0.000 0.949 96 S CB -0.187 62.852 63.200 -0.268 0.000 0.766 96 S HN 0.669 8.559 8.310 -0.699 0.000 0.517 97 N N 1.484 120.023 118.700 -0.268 0.000 2.220 97 N HA 0.010 nan 4.740 nan 0.000 0.182 97 N C 1.371 176.730 175.510 -0.251 0.000 1.023 97 N CA 2.184 55.105 53.050 -0.215 0.000 0.856 97 N CB 0.855 39.242 38.487 -0.168 0.000 0.997 97 N HN 0.187 8.675 8.380 -0.293 -0.284 0.429 98 T N -4.260 110.149 114.554 -0.240 0.000 3.057 98 T HA 0.099 nan 4.350 nan 0.000 0.254 98 T C 0.603 175.137 174.700 -0.276 0.000 1.094 98 T CA -0.099 61.856 62.100 -0.241 0.000 1.088 98 T CB 1.105 69.884 68.868 -0.149 0.000 0.934 98 T HN -0.663 7.669 8.240 -0.231 -0.230 0.497 99 L N -2.272 118.822 121.223 -0.215 0.000 4.291 99 L HA -0.456 nan 4.340 nan 0.000 0.413 99 L C -1.383 175.537 176.870 0.082 0.000 1.162 99 L CA 0.347 55.165 54.840 -0.036 0.000 0.961 99 L CB -2.318 39.637 42.059 -0.173 0.000 2.095 99 L HN 0.079 8.113 8.230 -0.246 0.048 0.838 100 N N -0.444 118.260 118.700 0.008 0.000 2.492 100 N HA -0.131 nan 4.740 nan 0.000 0.262 100 N C -0.168 175.394 175.510 0.086 0.000 1.202 100 N CA 1.081 54.161 53.050 0.050 0.000 0.926 100 N CB 0.950 39.438 38.487 0.001 0.000 1.078 100 N HN -0.666 7.618 8.380 -0.079 0.049 0.454 101 N N 0.871 119.610 118.700 0.066 0.000 2.783 101 N HA -0.424 nan 4.740 nan 0.000 0.247 101 N C -1.561 173.902 175.510 -0.079 0.000 1.089 101 N CA 1.217 54.206 53.050 -0.101 0.000 0.690 101 N CB -0.768 37.555 38.487 -0.274 0.000 0.991 101 N HN 0.722 9.165 8.380 0.104 0.000 0.552 102 D N -0.531 119.869 120.400 0.000 0.000 2.551 102 D HA 0.051 nan 4.640 nan 0.000 0.223 102 D C -1.714 174.452 176.300 -0.224 0.000 1.144 102 D CA -0.095 53.874 54.000 -0.052 0.000 1.025 102 D CB -0.589 40.294 40.800 0.138 0.000 1.085 102 D HN -0.269 8.130 8.370 0.049 0.000 0.506 103 I N 0.203 120.575 120.570 -0.330 0.000 2.775 103 I HA 0.397 nan 4.170 nan 0.000 0.295 103 I C -3.074 172.959 176.117 -0.139 0.000 1.287 103 I CA -1.262 59.874 61.300 -0.274 0.000 1.029 103 I CB 3.899 41.594 38.000 -0.508 0.000 1.282 103 I HN -0.375 7.597 8.210 -0.338 0.034 0.426 104 M N 6.518 126.120 119.600 0.003 0.000 2.378 104 M HA 0.711 nan 4.480 nan 0.000 0.289 104 M C -2.672 173.753 176.300 0.209 0.000 1.136 104 M CA -0.839 54.538 55.300 0.128 0.000 0.917 104 M CB 4.550 37.182 32.600 0.053 0.000 1.669 104 M HN 0.632 8.921 8.290 -0.003 0.000 0.461 105 L N 4.038 125.442 121.223 0.300 0.000 2.309 105 L HA 0.749 nan 4.340 nan 0.000 0.282 105 L C -1.389 175.683 176.870 0.336 0.000 1.036 105 L CA -0.868 54.169 54.840 0.328 0.000 0.806 105 L CB 1.919 44.160 42.059 0.304 0.000 1.220 105 L HN 0.764 9.204 8.230 0.350 0.000 0.429 106 I N 1.228 121.977 120.570 0.298 0.000 2.418 106 I HA 0.391 nan 4.170 nan 0.000 0.287 106 I C -1.679 174.367 176.117 -0.118 0.000 1.008 106 I CA -1.297 60.068 61.300 0.108 0.000 1.104 106 I CB 2.011 40.048 38.000 0.060 0.000 1.264 106 I HN 0.896 9.304 8.210 0.329 0.000 0.438 107 K N 7.055 127.151 120.400 -0.506 0.000 2.205 107 K HA 0.440 nan 4.320 nan 0.000 0.279 107 K C -1.173 175.122 176.600 -0.508 0.000 1.027 107 K CA -0.926 54.727 56.287 -1.056 0.000 0.932 107 K CB 1.711 33.478 32.500 -1.221 0.000 1.032 107 K HN 0.416 8.475 8.250 -0.319 0.000 0.466 108 L N 5.076 126.038 121.223 -0.435 0.000 2.375 108 L HA 0.137 nan 4.340 nan 0.000 0.271 108 L C 0.125 176.873 176.870 -0.204 0.000 1.107 108 L CA -0.141 54.563 54.840 -0.228 0.000 0.806 108 L CB 0.649 42.618 42.059 -0.149 0.000 1.146 108 L HN 0.541 8.338 8.230 -0.547 0.105 0.447 109 K N 3.407 123.730 120.400 -0.128 0.000 2.147 109 K HA -0.283 nan 4.320 nan 0.000 0.205 109 K C -0.445 176.108 176.600 -0.079 0.000 1.049 109 K CA 1.908 58.137 56.287 -0.096 0.000 0.936 109 K CB 0.514 32.977 32.500 -0.062 0.000 0.722 109 K HN 0.362 8.549 8.250 -0.105 0.000 0.446 110 S N -4.567 111.091 115.700 -0.070 0.000 2.546 110 S HA 0.043 nan 4.470 nan 0.000 0.274 110 S C -2.009 172.565 174.600 -0.042 0.000 1.121 110 S CA -1.006 57.166 58.200 -0.046 0.000 0.887 110 S CB 1.947 65.130 63.200 -0.028 0.000 1.094 110 S HN -0.576 7.659 8.310 -0.074 0.031 0.474 111 A N 2.970 125.775 122.820 -0.026 0.000 2.498 111 A HA 0.018 nan 4.320 nan 0.000 0.239 111 A C -0.628 176.958 177.584 0.004 0.000 1.068 111 A CA 0.152 52.184 52.037 -0.009 0.000 0.766 111 A CB 0.414 19.419 19.000 0.008 0.000 1.003 111 A HN 0.168 8.304 8.150 -0.023 0.000 0.497 112 A N 2.538 125.368 122.820 0.017 0.000 2.366 112 A HA 0.047 nan 4.320 nan 0.000 0.249 112 A C -0.560 177.040 177.584 0.027 0.000 1.084 112 A CA -0.357 51.696 52.037 0.026 0.000 0.794 112 A CB 0.709 19.734 19.000 0.041 0.000 1.034 112 A HN 0.476 8.538 8.150 0.019 0.099 0.491 113 S N 0.869 116.583 115.700 0.024 0.000 2.399 113 S HA 0.052 nan 4.470 nan 0.000 0.301 113 S C -1.027 173.591 174.600 0.030 0.000 1.093 113 S CA -0.030 58.183 58.200 0.022 0.000 1.077 113 S CB 0.223 63.431 63.200 0.013 0.000 0.980 113 S HN 0.191 8.929 8.310 0.023 -0.415 0.494 114 L N 5.928 127.171 121.223 0.034 0.000 2.350 114 L HA 0.246 nan 4.340 nan 0.000 0.275 114 L C -0.770 176.121 176.870 0.034 0.000 1.099 114 L CA -0.024 54.840 54.840 0.041 0.000 0.808 114 L CB 0.804 42.891 42.059 0.047 0.000 1.149 114 L HN 0.260 8.509 8.230 0.031 0.000 0.442 115 N N 3.596 122.318 118.700 0.037 0.000 3.704 115 N HA 0.132 nan 4.740 nan 0.000 0.346 115 N C -1.130 174.401 175.510 0.035 0.000 1.289 115 N CA -0.478 52.591 53.050 0.031 0.000 0.660 115 N CB 1.193 39.695 38.487 0.024 0.000 3.327 115 N HN 0.685 9.091 8.380 0.044 0.000 0.479 116 S N 1.553 117.271 115.700 0.030 0.000 2.355 116 S HA -0.075 nan 4.470 nan 0.000 0.216 116 S C 0.780 175.400 174.600 0.033 0.000 1.037 116 S CA 2.082 60.300 58.200 0.031 0.000 0.955 116 S CB 0.174 63.388 63.200 0.024 0.000 0.877 116 S HN 0.345 8.670 8.310 0.025 0.000 0.488 117 R N -0.368 120.149 120.500 0.028 0.000 2.237 117 R HA -0.033 nan 4.340 nan 0.000 0.219 117 R C -1.100 175.221 176.300 0.034 0.000 1.080 117 R CA 0.580 56.697 56.100 0.027 0.000 0.995 117 R CB -0.053 30.262 30.300 0.025 0.000 0.875 117 R HN 0.132 8.417 8.270 0.025 0.000 0.462 118 V N -0.498 119.442 119.914 0.043 0.000 2.525 118 V HA 0.217 nan 4.120 nan 0.000 0.299 118 V C -2.618 173.518 176.094 0.070 0.000 1.034 118 V CA -1.106 61.228 62.300 0.056 0.000 0.863 118 V CB 1.978 33.833 31.823 0.054 0.000 0.999 118 V HN -0.740 7.436 8.190 0.041 0.038 0.423 119 A N 6.430 129.308 122.820 0.097 0.000 2.604 119 A HA 0.560 nan 4.320 nan 0.000 0.295 119 A C -2.774 174.905 177.584 0.158 0.000 1.067 119 A CA -0.759 51.346 52.037 0.113 0.000 0.683 119 A CB 3.051 22.119 19.000 0.114 0.000 1.281 119 A HN 0.207 8.311 8.150 0.106 0.109 0.407 120 S N -0.653 115.122 115.700 0.125 0.000 2.645 120 S HA 0.254 nan 4.470 nan 0.000 0.266 120 S C -0.954 173.695 174.600 0.083 0.000 1.258 120 S CA -0.583 57.691 58.200 0.123 0.000 0.990 120 S CB 0.922 64.173 63.200 0.085 0.000 0.967 120 S HN -0.105 8.264 8.310 0.097 0.000 0.556 121 I N 0.260 120.830 120.570 0.000 0.000 2.493 121 I HA 0.130 nan 4.170 nan 0.000 0.298 121 I C -0.887 175.168 176.117 -0.103 0.000 0.998 121 I CA -1.952 59.237 61.300 -0.184 0.000 1.137 121 I CB 2.931 40.605 38.000 -0.543 0.000 1.310 121 I HN 0.186 8.420 8.210 0.039 0.000 0.445 122 S N 6.935 122.573 115.700 -0.103 0.000 2.580 122 S HA 0.118 nan 4.470 nan 0.000 0.274 122 S C -0.988 173.578 174.600 -0.055 0.000 1.329 122 S CA 0.084 58.249 58.200 -0.059 0.000 1.036 122 S CB 0.711 63.882 63.200 -0.048 0.000 0.919 122 S HN 0.297 8.529 8.310 -0.129 0.000 0.515 123 L N 2.971 124.178 121.223 -0.027 0.000 2.417 123 L HA 0.255 nan 4.340 nan 0.000 0.268 123 L C -1.178 175.686 176.870 -0.010 0.000 1.158 123 L CA -3.175 51.661 54.840 -0.007 0.000 0.819 123 L CB -0.390 41.672 42.059 0.005 0.000 1.112 123 L HN 0.343 8.560 8.230 -0.022 0.000 0.458 124 P HA 0.176 nan 4.420 nan 0.000 0.279 124 P C -1.613 175.683 177.300 -0.006 0.000 1.252 124 P CA -0.627 62.467 63.100 -0.010 0.000 0.811 124 P CB 0.685 32.378 31.700 -0.011 0.000 1.035 128 c N 1.247 119.819 118.600 -0.046 0.000 2.649 128 c HA 0.072 nan 4.570 nan 0.000 0.377 128 c C -0.247 173.783 174.090 -0.100 0.000 1.321 128 c CA -1.420 54.866 56.329 -0.072 0.000 2.368 128 c CB 0.485 42.955 42.510 -0.067 0.000 2.597 128 c HN 0.065 8.272 8.230 -0.040 0.000 0.678 129 A N 0.981 123.705 122.820 -0.160 0.000 2.306 129 A HA 0.396 nan 4.320 nan 0.000 0.314 129 A C -0.426 177.053 177.584 -0.175 0.000 1.164 129 A CA -0.549 51.385 52.037 -0.173 0.000 0.822 129 A CB 0.987 19.849 19.000 -0.230 0.000 1.130 129 A HN 0.250 8.279 8.150 -0.201 0.000 0.496 133 G N 1.183 109.940 108.800 -0.072 0.000 2.241 133 G HA2 -0.381 nan 3.960 nan 0.000 0.244 133 G HA3 -0.381 nan 3.960 nan 0.000 0.244 133 G C -0.310 174.550 174.900 -0.068 0.000 0.998 133 G CA 0.078 45.140 45.100 -0.063 0.000 0.621 133 G HN 0.511 8.645 8.290 -0.078 0.109 0.519 134 T N 3.058 117.562 114.554 -0.085 0.000 2.902 134 T HA -0.170 nan 4.350 nan 0.000 0.301 134 T C -0.907 173.744 174.700 -0.081 0.000 1.012 134 T CA 1.654 63.704 62.100 -0.083 0.000 1.151 134 T CB 0.490 69.293 68.868 -0.108 0.000 0.946 134 T HN -0.631 7.478 8.240 -0.098 0.071 0.542 135 Q N 5.521 125.289 119.800 -0.054 0.000 2.286 135 Q HA 0.508 nan 4.340 nan 0.000 0.257 135 Q C -1.153 174.828 176.000 -0.032 0.000 0.941 135 Q CA 0.268 56.050 55.803 -0.035 0.000 0.912 135 Q CB 1.152 29.885 28.738 -0.008 0.000 1.192 135 Q HN 0.158 8.401 8.270 -0.045 0.000 0.410 136 c N 3.908 122.490 118.600 -0.028 0.000 2.889 136 c HA 0.810 nan 4.570 nan 0.000 0.307 136 c C -1.653 172.444 174.090 0.012 0.000 1.251 136 c CA -1.928 54.387 56.329 -0.023 0.000 1.593 136 c CB 4.049 46.523 42.510 -0.060 0.000 2.104 136 c HN 0.586 8.689 8.230 -0.029 0.110 0.476 137 L N 1.353 122.593 121.223 0.029 0.000 2.287 137 L HA 0.845 nan 4.340 nan 0.000 0.287 137 L C -2.344 174.545 176.870 0.032 0.000 1.022 137 L CA -1.111 53.759 54.840 0.050 0.000 0.814 137 L CB 2.521 44.631 42.059 0.085 0.000 1.217 137 L HN 0.753 8.999 8.230 0.026 0.000 0.420 138 I N 7.092 127.665 120.570 0.005 0.000 2.433 138 I HA 0.576 nan 4.170 nan 0.000 0.292 138 I C -1.831 174.255 176.117 -0.050 0.000 1.001 138 I CA -1.019 60.281 61.300 0.000 0.000 1.119 138 I CB 1.146 39.155 38.000 0.014 0.000 1.289 138 I HN 1.086 9.300 8.210 0.007 0.000 0.438 139 S N 5.395 121.055 115.700 -0.067 0.000 2.595 139 S HA 0.846 nan 4.470 nan 0.000 0.281 139 S C -0.684 173.793 174.600 -0.206 0.000 1.117 139 S CA -2.180 55.904 58.200 -0.193 0.000 0.873 139 S CB 3.070 66.107 63.200 -0.271 0.000 1.108 139 S HN -0.165 8.137 8.310 -0.013 0.000 0.477 140 G N -0.565 108.022 108.800 -0.354 0.000 2.340 140 G HA2 0.225 nan 3.960 nan 0.000 0.298 140 G HA3 0.225 nan 3.960 nan 0.000 0.298 140 G C -1.992 172.698 174.900 -0.351 0.000 1.498 140 G CA 0.406 45.332 45.100 -0.289 0.000 0.847 140 G HN 0.501 8.528 8.290 -0.438 0.000 0.594 141 W N 0.623 121.857 121.300 -0.110 0.000 3.194 141 W HA 0.292 nan 4.660 nan 0.000 0.408 141 W C -0.019 176.509 176.519 0.015 0.000 1.072 141 W CA -0.876 56.363 57.345 -0.176 0.000 1.953 141 W CB -0.019 29.111 29.460 -0.550 0.000 1.091 141 W HN 0.543 8.849 8.180 0.211 0.000 0.699 142 G N -1.009 107.951 108.800 0.267 0.000 2.616 142 G HA2 -0.123 nan 3.960 nan 0.000 0.268 142 G HA3 -0.123 nan 3.960 nan 0.000 0.268 142 G C -0.731 174.310 174.900 0.234 0.000 1.213 142 G CA -0.695 44.609 45.100 0.339 0.000 0.926 142 G HN -0.302 8.313 8.290 0.171 -0.222 0.523 143 N N 0.306 119.089 118.700 0.138 0.000 2.292 143 N HA -0.236 nan 4.740 nan 0.000 0.258 143 N C 1.150 176.609 175.510 -0.085 0.000 1.261 143 N CA 1.024 53.945 53.050 -0.214 0.000 0.845 143 N CB 0.793 39.131 38.487 -0.250 0.000 1.064 143 N HN 0.107 8.660 8.380 0.288 0.000 0.471 144 T N 1.268 115.758 114.554 -0.107 0.000 3.069 144 T HA 0.118 nan 4.350 nan 0.000 0.252 144 T C -0.182 174.487 174.700 -0.051 0.000 1.053 144 T CA -0.367 61.703 62.100 -0.051 0.000 0.964 144 T CB 0.577 69.426 68.868 -0.032 0.000 1.005 144 T HN 0.425 8.563 8.240 -0.169 0.000 0.532 145 K N 1.597 121.951 120.400 -0.076 0.000 2.270 145 K HA 0.310 nan 4.320 nan 0.000 0.255 145 K C 0.020 176.598 176.600 -0.038 0.000 0.936 145 K CA -2.030 54.225 56.287 -0.054 0.000 0.809 145 K CB 1.808 34.268 32.500 -0.067 0.000 1.131 145 K HN -0.698 7.688 8.250 -0.119 -0.207 0.427 146 S N 3.673 119.363 115.700 -0.017 0.000 2.377 146 S HA -0.121 nan 4.470 nan 0.000 0.223 146 S C -0.207 174.392 174.600 -0.002 0.000 1.030 146 S CA 2.279 60.478 58.200 -0.001 0.000 0.970 146 S CB 0.452 63.656 63.200 0.007 0.000 0.830 146 S HN 0.317 8.618 8.310 -0.014 0.000 0.473 147 S N 2.604 118.300 115.700 -0.007 0.000 2.577 147 S HA 0.187 nan 4.470 nan 0.000 0.294 147 S C -0.637 173.955 174.600 -0.014 0.000 1.161 147 S CA 0.025 58.222 58.200 -0.005 0.000 1.143 147 S CB 0.208 63.408 63.200 0.000 0.000 0.991 147 S HN -0.308 7.996 8.310 -0.009 0.000 0.475 148 G N 2.460 111.247 108.800 -0.021 0.000 2.320 148 G HA2 -0.084 nan 3.960 nan 0.000 0.274 148 G HA3 -0.084 nan 3.960 nan 0.000 0.274 148 G C -2.581 172.280 174.900 -0.065 0.000 1.324 148 G CA -0.285 44.796 45.100 -0.031 0.000 0.957 148 G HN -0.473 7.806 8.290 -0.019 0.000 0.481 149 T N -0.151 114.348 114.554 -0.091 0.000 3.186 149 T HA 0.191 nan 4.350 nan 0.000 0.320 149 T C -1.736 172.831 174.700 -0.222 0.000 0.955 149 T CA 0.115 62.097 62.100 -0.196 0.000 1.030 149 T CB 1.289 70.112 68.868 -0.075 0.000 1.013 149 T HN -0.167 8.036 8.240 -0.063 0.000 0.454 150 S N 5.886 121.384 115.700 -0.336 0.000 2.776 150 S HA 0.423 nan 4.470 nan 0.000 0.284 150 S C -1.888 172.565 174.600 -0.245 0.000 1.160 150 S CA -0.531 57.562 58.200 -0.179 0.000 1.051 150 S CB 1.881 65.032 63.200 -0.082 0.000 1.037 150 S HN 0.799 9.247 8.310 -0.422 -0.391 0.485 151 Y N 7.150 127.486 120.300 0.060 0.000 2.320 151 Y HA 0.232 nan 4.550 nan 0.000 0.334 151 Y C -1.624 174.320 175.900 0.073 0.000 1.055 151 Y CA -2.844 55.303 58.100 0.077 0.000 1.143 151 Y CB -0.047 38.467 38.460 0.091 0.000 1.193 151 Y HN 0.221 8.605 8.280 0.174 0.000 0.477 152 P HA 0.088 nan 4.420 nan 0.000 0.276 152 P C -1.509 175.915 177.300 0.206 0.000 1.252 152 P CA -0.386 62.819 63.100 0.176 0.000 0.802 152 P CB 1.456 33.237 31.700 0.135 0.000 1.035 153 D N -0.937 119.560 120.400 0.162 0.000 2.149 153 D HA -0.060 nan 4.640 nan 0.000 0.206 153 D C -0.870 175.575 176.300 0.242 0.000 0.967 153 D CA 1.601 55.685 54.000 0.141 0.000 0.848 153 D CB 0.508 41.364 40.800 0.094 0.000 0.998 153 D HN 0.510 8.958 8.370 0.130 0.000 0.474 154 V N -7.684 112.369 119.914 0.231 0.000 2.973 154 V HA 0.512 nan 4.120 nan 0.000 0.314 154 V C -0.846 175.314 176.094 0.110 0.000 1.066 154 V CA -3.073 59.375 62.300 0.248 0.000 1.021 154 V CB 2.281 34.171 31.823 0.112 0.000 1.076 154 V HN -0.818 7.469 8.190 0.162 0.000 0.462 155 L N 2.557 123.725 121.223 -0.090 0.000 2.416 155 L HA 0.211 nan 4.340 nan 0.000 0.272 155 L C -1.068 175.549 176.870 -0.422 0.000 1.161 155 L CA 0.595 55.029 54.840 -0.677 0.000 0.845 155 L CB 1.088 42.694 42.059 -0.756 0.000 1.119 155 L HN -0.004 8.496 8.230 0.088 -0.217 0.464 156 K N 4.683 124.805 120.400 -0.462 0.000 2.207 156 K HA 0.663 nan 4.320 nan 0.000 0.255 156 K C -1.589 174.763 176.600 -0.413 0.000 0.941 156 K CA -2.238 53.843 56.287 -0.342 0.000 0.825 156 K CB 2.409 34.775 32.500 -0.224 0.000 1.119 156 K HN -0.178 7.712 8.250 -0.600 0.000 0.430 157 c N 0.839 119.095 118.600 -0.573 0.000 2.595 157 c HA 0.990 nan 4.570 nan 0.000 0.338 157 c C -1.841 171.856 174.090 -0.655 0.000 1.219 157 c CA -0.983 54.948 56.329 -0.663 0.000 1.811 157 c CB 3.271 45.225 42.510 -0.927 0.000 2.313 157 c HN 0.787 8.619 8.230 -0.663 0.000 0.499 158 L N 0.290 121.339 121.223 -0.291 0.000 2.611 158 L HA 0.263 nan 4.340 nan 0.000 0.260 158 L C -2.871 174.064 176.870 0.108 0.000 0.924 158 L CA 0.858 55.689 54.840 -0.014 0.000 0.901 158 L CB 4.316 46.392 42.059 0.027 0.000 1.369 158 L HN 0.685 8.795 8.230 -0.200 0.000 0.415 159 K N 6.643 127.179 120.400 0.226 0.000 2.258 159 K HA 0.516 nan 4.320 nan 0.000 0.284 159 K C -1.323 175.395 176.600 0.197 0.000 1.051 159 K CA -0.205 56.194 56.287 0.187 0.000 0.923 159 K CB 0.705 33.320 32.500 0.191 0.000 1.046 159 K HN 0.390 8.822 8.250 0.303 0.000 0.474 160 A N 4.831 127.700 122.820 0.082 0.000 2.520 160 A HA 0.652 nan 4.320 nan 0.000 0.298 160 A C -3.318 174.199 177.584 -0.113 0.000 1.051 160 A CA -2.646 49.376 52.037 -0.025 0.000 0.690 160 A CB 2.331 21.328 19.000 -0.005 0.000 1.281 160 A HN 0.836 8.899 8.150 0.042 0.112 0.402 161 P HA 0.421 nan 4.420 nan 0.000 0.278 161 P C -1.114 176.110 177.300 -0.127 0.000 1.238 161 P CA -0.681 62.325 63.100 -0.157 0.000 0.794 161 P CB 0.729 32.324 31.700 -0.175 0.000 0.955 162 I N 1.067 121.573 120.570 -0.106 0.000 2.556 162 I HA 0.064 nan 4.170 nan 0.000 0.284 162 I C -0.106 175.982 176.117 -0.049 0.000 1.114 162 I CA 0.609 61.864 61.300 -0.075 0.000 1.418 162 I CB -0.111 37.757 38.000 -0.220 0.000 1.394 162 I HN 0.245 8.384 8.210 -0.119 0.000 0.552 163 L N 6.420 127.651 121.223 0.013 0.000 2.431 163 L HA 0.112 nan 4.340 nan 0.000 0.260 163 L C -0.394 176.487 176.870 0.019 0.000 1.098 163 L CA -0.686 54.156 54.840 0.004 0.000 0.800 163 L CB 0.593 42.666 42.059 0.023 0.000 1.210 163 L HN 0.226 8.509 8.230 0.088 0.000 0.465 164 S N -1.668 114.037 115.700 0.009 0.000 2.593 164 S HA -0.107 nan 4.470 nan 0.000 0.269 164 S C 0.367 174.990 174.600 0.037 0.000 1.334 164 S CA -0.744 57.464 58.200 0.012 0.000 1.015 164 S CB 1.423 64.626 63.200 0.004 0.000 0.912 164 S HN -0.130 8.180 8.310 0.000 0.000 0.541 165 D N 2.539 122.961 120.400 0.037 0.000 2.117 165 D HA -0.224 nan 4.640 nan 0.000 0.197 165 D C 1.936 178.265 176.300 0.048 0.000 0.987 165 D CA 4.155 58.186 54.000 0.052 0.000 0.829 165 D CB -0.479 40.346 40.800 0.042 0.000 0.961 165 D HN 0.556 8.940 8.370 0.023 0.000 0.460 166 S N -1.923 113.796 115.700 0.032 0.000 2.387 166 S HA -0.155 nan 4.470 nan 0.000 0.226 166 S C 1.986 176.601 174.600 0.024 0.000 1.026 166 S CA 3.383 61.599 58.200 0.027 0.000 0.972 166 S CB -0.327 62.883 63.200 0.017 0.000 0.814 166 S HN -0.107 8.217 8.310 0.024 0.000 0.477 167 S N 3.859 119.571 115.700 0.020 0.000 2.383 167 S HA -0.205 nan 4.470 nan 0.000 0.227 167 S C 1.643 176.254 174.600 0.018 0.000 1.026 167 S CA 4.118 62.324 58.200 0.009 0.000 0.981 167 S CB -0.178 63.025 63.200 0.005 0.000 0.818 167 S HN -0.443 7.878 8.310 0.019 0.000 0.472 168 c N 2.545 121.177 118.600 0.052 0.000 2.453 168 c HA -0.299 nan 4.570 nan 0.000 0.277 168 c C 1.494 175.654 174.090 0.116 0.000 1.262 168 c CA 3.235 59.621 56.329 0.095 0.000 1.718 168 c CB -1.309 41.273 42.510 0.121 0.000 2.031 168 c HN 0.250 8.434 8.230 0.055 0.079 0.480 169 K N -1.477 118.980 120.400 0.096 0.000 2.148 169 K HA -0.317 nan 4.320 nan 0.000 0.204 169 K C 1.740 178.380 176.600 0.068 0.000 1.050 169 K CA 2.941 59.289 56.287 0.101 0.000 0.942 169 K CB -0.171 32.377 32.500 0.079 0.000 0.724 169 K HN 0.078 8.376 8.250 0.080 0.000 0.446 170 S N -1.063 114.654 115.700 0.029 0.000 2.383 170 S HA -0.184 nan 4.470 nan 0.000 0.227 170 S C 0.805 175.374 174.600 -0.051 0.000 1.026 170 S CA 2.010 60.209 58.200 -0.002 0.000 0.981 170 S CB 0.351 63.544 63.200 -0.011 0.000 0.818 170 S HN -0.308 8.019 8.310 0.029 0.000 0.472 171 A N -0.403 122.350 122.820 -0.112 0.000 1.968 171 A HA -0.104 nan 4.320 nan 0.000 0.217 171 A C 0.230 177.527 177.584 -0.479 0.000 1.169 171 A CA 1.936 53.769 52.037 -0.341 0.000 0.638 171 A CB 0.655 19.379 19.000 -0.461 0.000 0.812 171 A HN -0.416 7.603 8.150 -0.061 0.094 0.446 172 Y N -4.668 115.667 120.300 0.058 0.000 2.511 172 Y HA 0.355 nan 4.550 nan 0.000 0.356 172 Y C -2.757 173.206 175.900 0.104 0.000 1.002 172 Y CA -3.901 54.265 58.100 0.110 0.000 1.127 172 Y CB -0.017 38.542 38.460 0.165 0.000 1.137 172 Y HN -0.552 7.776 8.280 0.080 0.000 0.652 173 P HA -0.144 nan 4.420 nan 0.000 0.261 173 P C 0.345 177.719 177.300 0.122 0.000 1.183 173 P CA 1.263 64.434 63.100 0.118 0.000 0.761 173 P CB -0.145 31.599 31.700 0.073 0.000 0.785 174 G N 4.194 113.055 108.800 0.102 0.000 2.245 174 G HA2 -0.374 nan 3.960 nan 0.000 0.264 174 G HA3 -0.374 nan 3.960 nan 0.000 0.264 174 G C 0.318 175.273 174.900 0.091 0.000 0.985 174 G CA 0.624 45.771 45.100 0.079 0.000 0.625 174 G HN 0.524 8.872 8.290 0.097 0.000 0.536 175 Q N -1.271 118.621 119.800 0.152 0.000 2.378 175 Q HA 0.069 nan 4.340 nan 0.000 0.216 175 Q C -0.096 176.042 176.000 0.230 0.000 0.892 175 Q CA 0.072 55.976 55.803 0.169 0.000 0.931 175 Q CB 1.276 30.166 28.738 0.254 0.000 1.086 175 Q HN -0.316 8.000 8.270 0.194 0.070 0.528 176 I N 0.932 121.631 120.570 0.215 0.000 2.312 176 I HA 0.047 nan 4.170 nan 0.000 0.291 176 I C -0.567 175.630 176.117 0.135 0.000 1.031 176 I CA -1.778 59.637 61.300 0.192 0.000 1.293 176 I CB -1.272 36.827 38.000 0.166 0.000 1.403 176 I HN -0.318 8.007 8.210 0.191 0.000 0.484 177 T N 1.626 116.257 114.554 0.130 0.000 2.849 177 T HA 0.419 nan 4.350 nan 0.000 0.276 177 T C 1.470 176.222 174.700 0.086 0.000 0.971 177 T CA -1.550 60.603 62.100 0.089 0.000 0.949 177 T CB 2.256 71.169 68.868 0.075 0.000 1.093 177 T HN -0.514 7.823 8.240 0.162 0.000 0.545 178 S N -0.340 115.394 115.700 0.058 0.000 2.469 178 S HA -0.275 nan 4.470 nan 0.000 0.238 178 S C 1.108 175.747 174.600 0.064 0.000 0.998 178 S CA 2.853 61.082 58.200 0.048 0.000 0.957 178 S CB -0.273 62.935 63.200 0.013 0.000 0.764 178 S HN 0.406 8.742 8.310 0.042 0.000 0.514 179 N N 0.597 119.346 118.700 0.082 0.000 2.313 179 N HA 0.113 nan 4.740 nan 0.000 0.207 179 N C -1.399 174.224 175.510 0.189 0.000 1.141 179 N CA -0.178 52.949 53.050 0.130 0.000 0.830 179 N CB 0.537 39.117 38.487 0.155 0.000 1.008 179 N HN -0.680 7.672 8.380 0.078 0.075 0.481 180 M N -0.728 118.972 119.600 0.167 0.000 2.619 180 M HA 0.562 nan 4.480 nan 0.000 0.297 180 M C -2.261 174.161 176.300 0.205 0.000 1.229 180 M CA -0.077 55.299 55.300 0.127 0.000 0.860 180 M CB 4.920 37.575 32.600 0.091 0.000 1.741 180 M HN -0.587 7.707 8.290 0.150 0.087 0.462 181 F N -5.488 114.505 119.950 0.071 0.000 2.662 181 F HA 0.592 nan 4.527 nan 0.000 0.312 181 F C -2.635 173.214 175.800 0.083 0.000 1.113 181 F CA -2.442 55.595 58.000 0.062 0.000 0.951 181 F CB 2.838 41.871 39.000 0.055 0.000 1.344 181 F HN 0.284 8.397 8.300 -0.312 0.000 0.462 182 c N -0.216 118.553 118.600 0.282 0.000 2.376 182 c HA 0.875 nan 4.570 nan 0.000 0.335 182 c C -1.281 173.016 174.090 0.346 0.000 1.229 182 c CA -1.158 55.294 56.329 0.205 0.000 1.867 182 c CB 1.739 44.332 42.510 0.138 0.000 2.319 182 c HN 0.792 9.221 8.230 0.333 0.000 0.515 183 A N 3.481 126.495 122.820 0.324 0.000 2.457 183 A HA 0.626 nan 4.320 nan 0.000 0.283 183 A C -2.546 175.110 177.584 0.119 0.000 1.166 183 A CA -0.435 51.699 52.037 0.161 0.000 0.740 183 A CB 2.219 21.211 19.000 -0.014 0.000 1.181 183 A HN 0.557 8.960 8.150 0.422 0.000 0.446 184 Y N 2.143 122.477 120.300 0.057 0.000 2.327 184 Y HA -0.046 nan 4.550 nan 0.000 0.336 184 Y C 0.951 176.867 175.900 0.027 0.000 1.035 184 Y CA -1.195 56.927 58.100 0.037 0.000 1.165 184 Y CB 1.244 39.724 38.460 0.033 0.000 1.181 184 Y HN 0.086 8.507 8.280 0.235 0.000 0.494 185 L N 4.373 125.671 121.223 0.125 0.000 2.395 185 L HA -0.220 nan 4.340 nan 0.000 0.218 185 L C 1.121 178.036 176.870 0.075 0.000 1.130 185 L CA 2.128 57.010 54.840 0.069 0.000 0.826 185 L CB -0.602 41.475 42.059 0.029 0.000 0.941 185 L HN 0.540 8.832 8.230 0.103 0.000 0.451 186 E N -1.632 118.635 120.200 0.111 0.000 2.274 186 E HA -0.125 nan 4.350 nan 0.000 0.194 186 E C 0.141 176.777 176.600 0.060 0.000 0.996 186 E CA 0.441 56.885 56.400 0.074 0.000 0.840 186 E CB -0.447 29.295 29.700 0.070 0.000 0.772 186 E HN 0.366 8.796 8.360 0.163 0.028 0.491 187 G N -1.373 107.482 108.800 0.090 0.000 3.439 187 G HA2 -0.436 nan 3.960 nan 0.000 0.684 187 G HA3 -0.436 nan 3.960 nan 0.000 0.684 187 G C -0.944 173.976 174.900 0.034 0.000 1.005 187 G CA -0.481 44.659 45.100 0.068 0.000 0.837 187 G HN -0.818 7.401 8.290 0.144 0.157 0.470 188 K N 1.579 121.979 120.400 -0.000 0.000 7.188 188 K HA -0.587 nan 4.320 nan 0.000 0.734 188 K C -2.369 174.324 176.600 0.154 0.000 2.514 188 K CA 0.766 57.068 56.287 0.025 0.000 1.818 188 K CB 0.148 32.575 32.500 -0.121 0.000 2.025 188 K HN 0.175 8.455 8.250 0.051 0.000 0.292 189 D N -0.912 119.564 120.400 0.126 0.000 2.725 189 D HA 0.391 nan 4.640 nan 0.000 0.292 189 D C -1.641 174.732 176.300 0.122 0.000 1.288 189 D CA -0.745 53.345 54.000 0.150 0.000 0.784 189 D CB 4.189 45.062 40.800 0.122 0.000 1.308 189 D HN -0.164 8.257 8.370 0.085 0.000 0.429 190 S N -1.486 114.302 115.700 0.147 0.000 2.617 190 S HA 0.524 nan 4.470 nan 0.000 0.269 190 S C -0.820 173.831 174.600 0.085 0.000 1.292 190 S CA -0.506 57.767 58.200 0.122 0.000 1.010 190 S CB 1.170 64.473 63.200 0.173 0.000 0.944 190 S HN 0.194 8.619 8.310 0.192 0.000 0.536 191 c N 0.254 118.908 118.600 0.090 0.000 3.321 191 c HA 0.458 nan 4.570 nan 0.000 0.363 191 c C -1.379 172.793 174.090 0.135 0.000 1.705 191 c CA -1.199 55.182 56.329 0.088 0.000 1.298 191 c CB 3.175 45.720 42.510 0.059 0.000 2.086 191 c HN 0.605 9.274 8.230 0.105 -0.375 0.438 192 Q N 1.800 121.692 119.800 0.152 0.000 2.300 192 Q HA -0.116 nan 4.340 nan 0.000 0.280 192 Q C 0.920 177.123 176.000 0.337 0.000 1.033 192 Q CA 2.252 58.189 55.803 0.224 0.000 0.903 192 Q CB 0.073 28.944 28.738 0.223 0.000 1.195 192 Q HN 0.768 9.108 8.270 0.115 0.000 0.386 193 G N 5.506 114.502 108.800 0.327 0.000 2.284 193 G HA2 -0.448 nan 3.960 nan 0.000 0.216 193 G HA3 -0.448 nan 3.960 nan 0.000 0.216 193 G C 0.690 175.835 174.900 0.408 0.000 1.009 193 G CA 0.875 46.221 45.100 0.409 0.000 0.625 193 G HN 0.699 9.155 8.290 0.277 0.000 0.501 194 D N 1.643 122.215 120.400 0.286 0.000 2.347 194 D HA -0.007 nan 4.640 nan 0.000 0.213 194 D C 0.403 176.816 176.300 0.188 0.000 0.985 194 D CA 1.579 55.714 54.000 0.225 0.000 0.879 194 D CB 0.251 41.148 40.800 0.161 0.000 0.919 194 D HN 0.116 8.563 8.370 0.254 0.075 0.526 195 S N -0.978 114.836 115.700 0.190 0.000 2.558 195 S HA -0.401 nan 4.470 nan 0.000 0.293 195 S C 0.757 175.394 174.600 0.061 0.000 1.292 195 S CA 2.468 60.767 58.200 0.166 0.000 1.063 195 S CB 0.239 63.614 63.200 0.291 0.000 0.831 195 S HN -0.288 8.112 8.310 0.217 0.041 0.499 196 G N 5.007 113.826 108.800 0.031 0.000 2.199 196 G HA2 -0.407 nan 3.960 nan 0.000 0.254 196 G HA3 -0.407 nan 3.960 nan 0.000 0.254 196 G C -0.749 174.184 174.900 0.055 0.000 0.982 196 G CA 0.074 45.167 45.100 -0.012 0.000 0.632 196 G HN 0.735 8.949 8.290 0.068 0.116 0.529 197 G N 0.356 109.216 108.800 0.101 0.000 2.616 197 G HA2 0.307 nan 3.960 nan 0.000 0.268 197 G HA3 0.307 nan 3.960 nan 0.000 0.268 197 G C -2.645 172.339 174.900 0.141 0.000 1.213 197 G CA -2.161 43.012 45.100 0.123 0.000 0.926 197 G HN -0.476 7.793 8.290 0.111 0.088 0.523 198 P HA 0.296 nan 4.420 nan 0.000 0.284 198 P C -1.766 175.609 177.300 0.126 0.000 1.253 198 P CA -0.455 62.745 63.100 0.168 0.000 0.800 198 P CB 0.933 32.805 31.700 0.287 0.000 0.961 199 V N 2.320 122.288 119.914 0.091 0.000 2.349 199 V HA 0.394 nan 4.120 nan 0.000 0.284 199 V C -1.169 174.942 176.094 0.029 0.000 1.014 199 V CA -0.911 61.404 62.300 0.024 0.000 0.826 199 V CB 0.904 32.710 31.823 -0.027 0.000 1.009 199 V HN 0.058 8.312 8.190 0.106 0.000 0.431 200 V N 7.869 127.794 119.914 0.019 0.000 2.435 200 V HA 0.685 nan 4.120 nan 0.000 0.290 200 V C -1.698 174.380 176.094 -0.027 0.000 1.030 200 V CA -1.409 60.874 62.300 -0.028 0.000 0.881 200 V CB 2.707 34.505 31.823 -0.041 0.000 0.983 200 V HN 0.809 9.023 8.190 0.040 0.000 0.445 201 c N 8.005 126.575 118.600 -0.051 0.000 2.431 201 c HA 0.617 nan 4.570 nan 0.000 0.321 201 c C -0.022 174.037 174.090 -0.052 0.000 1.202 201 c CA -1.627 54.670 56.329 -0.053 0.000 1.398 201 c CB 2.381 44.840 42.510 -0.084 0.000 2.047 201 c HN 0.965 9.157 8.230 -0.064 0.000 0.465 202 S N 4.654 120.332 115.700 -0.036 0.000 3.581 202 S HA -0.452 nan 4.470 nan 0.000 0.354 202 S C 0.415 174.994 174.600 -0.035 0.000 1.059 202 S CA 1.439 59.620 58.200 -0.031 0.000 1.060 202 S CB -1.804 61.374 63.200 -0.037 0.000 0.908 202 S HN 1.213 9.507 8.310 -0.026 0.000 0.475 203 G N -4.746 104.030 108.800 -0.040 0.000 2.155 203 G HA2 -0.537 nan 3.960 nan 0.000 0.257 203 G HA3 -0.537 nan 3.960 nan 0.000 0.257 203 G C -1.460 173.382 174.900 -0.097 0.000 0.983 203 G CA 0.264 45.328 45.100 -0.061 0.000 0.676 203 G HN 0.357 8.612 8.290 -0.032 0.015 0.528 210 Q N 1.475 121.295 119.800 0.033 0.000 2.391 210 Q HA 0.248 nan 4.340 nan 0.000 0.211 210 Q C -0.535 175.616 176.000 0.251 0.000 0.908 210 Q CA 0.023 55.866 55.803 0.066 0.000 0.920 210 Q CB 2.405 31.107 28.738 -0.061 0.000 1.056 210 Q HN 0.636 8.915 8.270 0.014 0.000 0.523 211 G N -3.069 105.896 108.800 0.276 0.000 2.690 211 G HA2 0.599 nan 3.960 nan 0.000 0.291 211 G HA3 0.599 nan 3.960 nan 0.000 0.291 211 G C -3.271 171.757 174.900 0.212 0.000 1.403 211 G CA -0.489 44.829 45.100 0.364 0.000 0.864 211 G HN -0.363 8.029 8.290 0.170 0.000 0.480 212 I N -0.408 120.279 120.570 0.196 0.000 2.498 212 I HA 0.454 nan 4.170 nan 0.000 0.290 212 I C -0.672 175.571 176.117 0.210 0.000 1.032 212 I CA -1.423 59.974 61.300 0.162 0.000 1.073 212 I CB 3.957 42.007 38.000 0.083 0.000 1.251 212 I HN -0.276 8.041 8.210 0.179 0.000 0.426 213 V N 6.483 126.535 119.914 0.230 0.000 2.540 213 V HA -0.136 nan 4.120 nan 0.000 0.297 213 V C -0.780 175.346 176.094 0.052 0.000 1.024 213 V CA 1.619 64.007 62.300 0.147 0.000 1.105 213 V CB -1.559 30.372 31.823 0.178 0.000 0.938 213 V HN 0.468 8.780 8.190 0.203 0.000 0.482 214 S N 7.426 123.073 115.700 -0.089 0.000 3.526 214 S HA 0.606 nan 4.470 nan 0.000 0.222 214 S C -1.255 173.447 174.600 0.170 0.000 1.001 214 S CA 0.042 58.328 58.200 0.144 0.000 0.831 214 S CB 1.958 65.234 63.200 0.128 0.000 0.941 214 S HN -0.085 7.976 8.310 -0.415 0.000 0.585 215 W N -3.177 117.967 121.300 -0.259 0.000 2.962 215 W HA 0.319 nan 4.660 nan 0.000 0.405 215 W C -2.586 173.766 176.519 -0.278 0.000 1.121 215 W CA -0.520 56.679 57.345 -0.244 0.000 1.164 215 W CB 2.330 31.647 29.460 -0.238 0.000 1.489 215 W HN 0.136 8.043 8.180 -0.455 0.000 0.599 216 G N -3.208 105.711 108.800 0.198 0.000 2.325 216 G HA2 0.006 nan 3.960 nan 0.000 0.297 216 G HA3 0.006 nan 3.960 nan 0.000 0.297 216 G C -1.596 173.451 174.900 0.246 0.000 1.448 216 G CA -0.036 45.074 45.100 0.018 0.000 0.838 216 G HN 0.001 8.562 8.290 0.451 0.000 0.579 220 c N 2.585 121.222 118.600 0.063 0.000 3.327 220 c HA 0.210 nan 4.570 nan 0.000 0.192 220 c C -1.532 172.591 174.090 0.055 0.000 1.603 220 c CA -1.143 55.221 56.329 0.058 0.000 1.222 220 c CB -1.453 41.085 42.510 0.046 0.000 1.981 220 c HN 0.138 8.402 8.230 0.057 0.000 0.563 221 Q N -1.023 118.811 119.800 0.057 0.000 2.896 221 Q HA 0.053 nan 4.340 nan 0.000 0.241 221 Q C -1.437 174.585 176.000 0.038 0.000 0.999 221 Q CA -0.407 55.423 55.803 0.044 0.000 0.912 221 Q CB 1.984 30.751 28.738 0.047 0.000 2.012 221 Q HN 0.026 8.336 8.270 0.067 0.000 0.489 222 K N 2.740 123.156 120.400 0.026 0.000 2.472 222 K HA -0.212 nan 4.320 nan 0.000 0.280 222 K C 0.399 176.997 176.600 -0.004 0.000 1.028 222 K CA 1.276 57.573 56.287 0.018 0.000 1.045 222 K CB 0.102 32.609 32.500 0.012 0.000 0.902 222 K HN 0.429 8.693 8.250 0.023 0.000 0.478 223 N N 2.174 120.867 118.700 -0.011 0.000 2.741 223 N HA -0.359 nan 4.740 nan 0.000 0.251 223 N C -0.945 174.488 175.510 -0.128 0.000 1.112 223 N CA 1.858 54.873 53.050 -0.058 0.000 0.750 223 N CB -0.952 37.497 38.487 -0.064 0.000 1.119 223 N HN 0.589 8.854 8.380 0.011 0.121 0.561 224 K N -2.064 118.292 120.400 -0.074 0.000 2.753 224 K HA 0.466 nan 4.320 nan 0.000 0.185 224 K C -2.339 174.297 176.600 0.060 0.000 1.071 224 K CA -2.939 53.294 56.287 -0.091 0.000 0.999 224 K CB 0.734 33.245 32.500 0.019 0.000 1.244 224 K HN -0.454 7.739 8.250 -0.013 0.050 0.594 225 P HA -0.012 nan 4.420 nan 0.000 0.272 225 P C -0.255 177.107 177.300 0.104 0.000 1.240 225 P CA -0.435 62.729 63.100 0.107 0.000 0.791 225 P CB 0.968 32.719 31.700 0.084 0.000 0.978 226 G N -1.987 106.841 108.800 0.047 0.000 2.491 226 G HA2 0.100 nan 3.960 nan 0.000 0.242 226 G HA3 0.100 nan 3.960 nan 0.000 0.242 226 G C -1.441 173.179 174.900 -0.466 0.000 1.266 226 G CA -0.576 44.391 45.100 -0.223 0.000 0.844 226 G HN -0.225 8.227 8.290 0.125 -0.087 0.571 227 V N 2.421 121.743 119.914 -0.987 0.000 2.581 227 V HA 0.783 nan 4.120 nan 0.000 0.303 227 V C -0.995 174.342 176.094 -1.261 0.000 1.041 227 V CA -1.298 60.340 62.300 -1.103 0.000 0.907 227 V CB 1.431 32.156 31.823 -1.829 0.000 0.994 227 V HN 0.341 7.909 8.190 -1.036 0.000 0.442 228 Y N 3.201 123.080 120.300 -0.701 0.000 2.492 228 Y HA 0.383 nan 4.550 nan 0.000 0.346 228 Y C -0.497 175.086 175.900 -0.528 0.000 0.997 228 Y CA -2.069 55.626 58.100 -0.675 0.000 1.025 228 Y CB 4.159 41.948 38.460 -1.119 0.000 1.263 228 Y HN 0.928 8.808 8.280 -0.666 0.000 0.454 229 T N 5.357 119.866 114.554 -0.075 0.000 2.870 229 T HA -0.034 nan 4.350 nan 0.000 0.300 229 T C -0.654 174.174 174.700 0.212 0.000 0.989 229 T CA 1.150 63.290 62.100 0.067 0.000 1.139 229 T CB -0.166 68.729 68.868 0.044 0.000 0.920 229 T HN 0.448 8.674 8.240 -0.024 0.000 0.537 230 K N 7.662 128.271 120.400 0.350 0.000 2.183 230 K HA 0.124 nan 4.320 nan 0.000 0.272 230 K C 1.043 177.888 176.600 0.408 0.000 1.113 230 K CA -0.776 55.797 56.287 0.476 0.000 0.949 230 K CB -0.196 32.557 32.500 0.422 0.000 1.365 230 K HN 0.178 8.520 8.250 0.319 0.100 0.420 231 V N 5.223 125.359 119.914 0.370 0.000 2.392 231 V HA -0.442 nan 4.120 nan 0.000 0.249 231 V C 1.537 177.786 176.094 0.259 0.000 1.059 231 V CA 3.948 66.452 62.300 0.340 0.000 1.051 231 V CB -0.862 31.093 31.823 0.220 0.000 0.658 231 V HN 0.246 8.665 8.190 0.382 0.000 0.455 232 c N -1.821 116.867 118.600 0.148 0.000 2.401 232 c HA -0.298 nan 4.570 nan 0.000 0.286 232 c C 2.059 176.164 174.090 0.025 0.000 1.332 232 c CA 2.322 58.693 56.329 0.068 0.000 1.795 232 c CB -2.076 40.445 42.510 0.018 0.000 1.922 232 c HN 0.304 8.623 8.230 0.147 0.000 0.520 233 N N 1.442 120.120 118.700 -0.037 0.000 2.515 233 N HA -0.117 nan 4.740 nan 0.000 0.185 233 N C 0.521 175.779 175.510 -0.419 0.000 1.109 233 N CA 1.463 54.355 53.050 -0.264 0.000 0.903 233 N CB -0.304 37.904 38.487 -0.466 0.000 0.969 233 N HN -0.195 8.183 8.380 0.036 0.024 0.450 234 Y N -3.653 116.708 120.300 0.101 0.000 2.500 234 Y HA 0.121 nan 4.550 nan 0.000 0.246 234 Y C 0.119 176.147 175.900 0.213 0.000 1.146 234 Y CA -0.031 58.178 58.100 0.181 0.000 1.230 234 Y CB 0.760 39.334 38.460 0.190 0.000 1.214 234 Y HN 0.083 8.261 8.280 0.158 0.196 0.526 235 V N 0.961 121.002 119.914 0.211 0.000 2.343 235 V HA -0.535 nan 4.120 nan 0.000 0.247 235 V C 1.493 177.657 176.094 0.116 0.000 1.051 235 V CA 4.783 67.170 62.300 0.144 0.000 1.036 235 V CB -1.037 30.832 31.823 0.077 0.000 0.654 235 V HN -0.809 7.465 8.190 0.140 0.000 0.451 236 S N -0.750 115.020 115.700 0.117 0.000 2.368 236 S HA -0.351 nan 4.470 nan 0.000 0.224 236 S C 1.673 176.346 174.600 0.122 0.000 1.029 236 S CA 3.149 61.402 58.200 0.088 0.000 0.988 236 S CB -0.195 63.056 63.200 0.086 0.000 0.838 236 S HN 0.052 8.430 8.310 0.113 0.000 0.462 237 W N 3.052 124.396 121.300 0.073 0.000 2.333 237 W HA -0.304 nan 4.660 nan 0.000 0.316 237 W C 1.310 177.851 176.519 0.036 0.000 1.215 237 W CA 3.293 60.697 57.345 0.098 0.000 1.278 237 W CB -0.051 29.564 29.460 0.259 0.000 1.154 237 W HN -0.437 7.990 8.180 0.411 0.000 0.486 238 I N -1.737 118.864 120.570 0.051 0.000 2.163 238 I HA -0.756 nan 4.170 nan 0.000 0.243 238 I C 1.988 177.893 176.117 -0.353 0.000 1.085 238 I CA 4.434 65.598 61.300 -0.227 0.000 1.347 238 I CB -0.306 37.703 38.000 0.015 0.000 1.044 238 I HN 0.349 8.770 8.210 0.352 0.000 0.408 239 K N -0.865 119.416 120.400 -0.199 0.000 2.057 239 K HA -0.408 nan 4.320 nan 0.000 0.207 239 K C 2.815 179.265 176.600 -0.250 0.000 1.049 239 K CA 3.779 59.942 56.287 -0.207 0.000 0.931 239 K CB -0.330 32.106 32.500 -0.107 0.000 0.714 239 K HN -0.226 7.972 8.250 -0.087 0.000 0.440 240 Q N -1.620 118.042 119.800 -0.231 0.000 2.119 240 Q HA -0.284 nan 4.340 nan 0.000 0.201 240 Q C 2.854 178.670 176.000 -0.307 0.000 0.972 240 Q CA 3.260 58.935 55.803 -0.214 0.000 0.847 240 Q CB 0.003 28.652 28.738 -0.149 0.000 0.903 240 Q HN -0.017 8.137 8.270 -0.193 0.000 0.433 241 T N 2.957 117.207 114.554 -0.508 0.000 2.701 241 T HA -0.204 nan 4.350 nan 0.000 0.263 241 T C 2.538 176.945 174.700 -0.489 0.000 1.040 241 T CA 4.586 66.350 62.100 -0.559 0.000 1.147 241 T CB -0.429 67.862 68.868 -0.962 0.000 0.865 241 T HN -0.084 7.788 8.240 -0.614 0.000 0.426 242 I N 1.645 121.802 120.570 -0.689 0.000 2.208 242 I HA -0.492 nan 4.170 nan 0.000 0.245 242 I C 1.823 177.727 176.117 -0.354 0.000 1.097 242 I CA 3.771 64.556 61.300 -0.859 0.000 1.363 242 I CB -0.424 36.963 38.000 -1.023 0.000 1.051 242 I HN 0.156 7.941 8.210 -0.709 0.000 0.413 243 A N -0.837 121.824 122.820 -0.265 0.000 1.972 243 A HA -0.216 nan 4.320 nan 0.000 0.219 243 A C 1.269 178.808 177.584 -0.074 0.000 1.169 243 A CA 2.843 54.800 52.037 -0.134 0.000 0.635 243 A CB -0.634 18.293 19.000 -0.122 0.000 0.810 243 A HN 0.046 8.002 8.150 -0.312 0.006 0.446 244 S N -3.255 112.390 115.700 -0.092 0.000 2.501 244 S HA -0.002 nan 4.470 nan 0.000 0.220 244 S C -0.128 174.481 174.600 0.016 0.000 0.997 244 S CA 1.256 59.431 58.200 -0.043 0.000 0.919 244 S CB 0.705 63.865 63.200 -0.067 0.000 0.778 244 S HN -0.238 7.832 8.310 -0.158 0.145 0.523 245 N N 0.000 118.745 118.700 0.075 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.161 53.050 0.186 0.000 0.885 245 N CB 0.000 38.675 38.487 0.313 0.000 1.341 245 N HN 0.000 8.296 8.380 0.044 0.110 0.667