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 1xui_1_A 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 0.000 176.092 176.117 -0.042 0.000 1.063 16 I CA 0.000 61.277 61.300 -0.039 0.000 1.566 16 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 17 V N 5.225 125.130 119.914 -0.016 0.000 2.394 17 V HA 0.260 nan 4.120 nan 0.000 0.282 17 V C 0.297 176.389 176.094 -0.004 0.000 1.031 17 V CA -1.469 60.822 62.300 -0.015 0.000 0.881 17 V CB 0.444 32.264 31.823 -0.004 0.000 0.982 17 V HN 1.013 9.208 8.190 0.008 0.000 0.451 18 G N 6.060 114.854 108.800 -0.011 0.000 2.176 18 G HA2 -0.335 nan 3.960 nan 0.000 0.252 18 G HA3 -0.335 nan 3.960 nan 0.000 0.252 18 G C -0.528 174.380 174.900 0.014 0.000 1.024 18 G CA 0.262 45.358 45.100 -0.008 0.000 0.755 18 G HN 0.621 8.901 8.290 -0.016 0.000 0.507 19 G N -1.534 107.270 108.800 0.007 0.000 2.736 19 G HA2 0.528 nan 3.960 nan 0.000 0.229 19 G HA3 0.528 nan 3.960 nan 0.000 0.229 19 G C -1.891 173.050 174.900 0.069 0.000 1.380 19 G CA -1.655 43.448 45.100 0.006 0.000 1.040 19 G HN -0.449 7.831 8.290 -0.016 0.000 0.568 20 Y N -6.430 113.850 120.300 -0.033 0.000 2.644 20 Y HA 0.368 nan 4.550 nan 0.000 0.338 20 Y C -1.326 174.547 175.900 -0.045 0.000 1.119 20 Y CA -2.119 55.961 58.100 -0.033 0.000 1.060 20 Y CB 0.633 39.077 38.460 -0.028 0.000 1.294 20 Y HN 0.192 8.093 8.280 -0.633 0.000 0.472 21 T N 2.924 117.533 114.554 0.092 0.000 2.817 21 T HA -0.171 nan 4.350 nan 0.000 0.295 21 T C 0.297 175.033 174.700 0.061 0.000 0.958 21 T CA 1.719 63.825 62.100 0.010 0.000 1.157 21 T CB -0.699 68.201 68.868 0.053 0.000 0.898 21 T HN 0.148 8.495 8.240 0.178 0.000 0.536 22 c N 4.628 123.161 118.600 -0.112 0.000 2.432 22 c HA -0.152 nan 4.570 nan 0.000 0.277 22 c C 0.147 174.263 174.090 0.044 0.000 1.249 22 c CA 1.087 57.377 56.329 -0.064 0.000 1.725 22 c CB -0.320 42.083 42.510 -0.178 0.000 2.028 22 c HN 0.399 8.514 8.230 -0.192 0.000 0.477 23 G N -2.499 106.306 108.800 0.009 0.000 3.069 23 G HA2 -0.235 nan 3.960 nan 0.000 0.686 23 G HA3 -0.235 nan 3.960 nan 0.000 0.686 23 G C -1.883 173.014 174.900 -0.005 0.000 1.161 23 G CA -0.618 44.494 45.100 0.020 0.000 0.804 23 G HN -0.524 7.752 8.290 -0.023 0.000 0.608 24 A N 4.677 127.503 122.820 0.010 0.000 2.553 24 A HA -0.173 nan 4.320 nan 0.000 0.258 24 A C 0.166 177.751 177.584 0.002 0.000 1.069 24 A CA 1.064 53.109 52.037 0.014 0.000 0.767 24 A CB -0.692 18.324 19.000 0.026 0.000 0.997 24 A HN 0.372 8.533 8.150 0.018 0.000 0.512 25 N N 0.547 119.242 118.700 -0.008 0.000 2.725 25 N HA -0.299 nan 4.740 nan 0.000 0.249 25 N C 0.203 175.689 175.510 -0.039 0.000 1.103 25 N CA 0.922 53.959 53.050 -0.022 0.000 0.707 25 N CB -1.720 36.768 38.487 0.001 0.000 1.043 25 N HN 0.293 8.671 8.380 -0.004 0.000 0.553 26 T N -6.367 108.156 114.554 -0.052 0.000 3.081 26 T HA -0.037 nan 4.350 nan 0.000 0.255 26 T C 0.135 174.778 174.700 -0.095 0.000 1.113 26 T CA 1.602 63.677 62.100 -0.041 0.000 1.082 26 T CB 0.642 69.504 68.868 -0.009 0.000 0.939 26 T HN -0.185 7.996 8.240 -0.054 0.027 0.506 27 V N 3.585 123.374 119.914 -0.207 0.000 2.225 27 V HA 0.513 nan 4.120 nan 0.000 0.264 27 V C -0.859 174.910 176.094 -0.542 0.000 1.067 27 V CA -3.186 58.831 62.300 -0.471 0.000 0.903 27 V CB -0.846 30.682 31.823 -0.492 0.000 1.136 27 V HN 0.093 8.132 8.190 -0.183 0.041 0.456 28 P HA 0.009 nan 4.420 nan 0.000 0.233 28 P C 0.193 177.448 177.300 -0.075 0.000 1.167 28 P CA 1.750 64.771 63.100 -0.133 0.000 0.770 28 P CB -0.169 31.526 31.700 -0.008 0.000 0.837 29 Y N -5.135 115.189 120.300 0.040 0.000 2.482 29 Y HA 0.172 nan 4.550 nan 0.000 0.270 29 Y C -0.665 175.272 175.900 0.062 0.000 1.152 29 Y CA -2.915 55.215 58.100 0.050 0.000 1.292 29 Y CB -1.489 36.997 38.460 0.042 0.000 1.070 29 Y HN -0.405 7.336 8.280 -0.802 0.058 0.528 30 Q N 1.794 121.474 119.800 -0.201 0.000 2.311 30 Q HA 0.028 nan 4.340 nan 0.000 0.272 30 Q C -1.407 174.673 176.000 0.133 0.000 1.012 30 Q CA 0.703 56.484 55.803 -0.036 0.000 0.891 30 Q CB 0.302 28.920 28.738 -0.201 0.000 1.201 30 Q HN -0.692 7.248 8.270 -0.446 0.063 0.391 31 V N 6.342 126.379 119.914 0.205 0.000 2.715 31 V HA 0.473 nan 4.120 nan 0.000 0.310 31 V C -1.550 174.714 176.094 0.285 0.000 1.054 31 V CA -2.079 60.344 62.300 0.204 0.000 0.928 31 V CB 3.305 35.204 31.823 0.128 0.000 1.007 31 V HN -0.007 8.302 8.190 0.198 0.000 0.437 32 S N 2.521 118.316 115.700 0.158 0.000 2.451 32 S HA 0.566 nan 4.470 nan 0.000 0.301 32 S C -1.250 173.278 174.600 -0.120 0.000 1.116 32 S CA -2.209 56.020 58.200 0.048 0.000 1.093 32 S CB 1.255 64.287 63.200 -0.280 0.000 1.017 32 S HN 0.271 8.641 8.310 0.099 0.000 0.482 33 L N 6.450 127.480 121.223 -0.323 0.000 2.276 33 L HA 0.548 nan 4.340 nan 0.000 0.286 33 L C -1.805 174.735 176.870 -0.549 0.000 1.061 33 L CA -0.579 53.957 54.840 -0.507 0.000 0.807 33 L CB 0.414 41.956 42.059 -0.862 0.000 1.177 33 L HN 0.934 8.941 8.230 -0.371 0.000 0.429 38 G N 0.644 109.225 108.800 -0.365 0.000 2.213 38 G HA2 -0.296 nan 3.960 nan 0.000 0.226 38 G HA3 -0.296 nan 3.960 nan 0.000 0.226 38 G C -1.808 173.053 174.900 -0.065 0.000 0.992 38 G CA 0.313 45.305 45.100 -0.181 0.000 0.632 38 G HN 0.072 8.445 8.290 -0.296 -0.260 0.511 39 Y N -7.537 112.739 120.300 -0.041 0.000 2.662 39 Y HA 0.224 nan 4.550 nan 0.000 0.334 39 Y C -2.606 173.305 175.900 0.019 0.000 1.185 39 Y CA -3.323 54.759 58.100 -0.030 0.000 1.074 39 Y CB 1.038 39.479 38.460 -0.031 0.000 1.330 39 Y HN -1.212 6.664 8.280 -0.704 -0.019 0.458 40 H N 2.364 121.446 119.070 0.021 0.000 2.886 40 H HA -0.145 nan 4.556 nan 0.000 0.329 40 H C -0.312 175.131 175.328 0.190 0.000 1.044 40 H CA 0.164 56.177 56.048 -0.059 0.000 1.456 40 H CB 0.009 29.659 29.762 -0.187 0.000 1.464 40 H HN 0.220 8.623 8.280 0.203 0.000 0.573 41 F N 2.565 122.158 119.950 -0.594 0.000 2.880 41 F HA 0.336 nan 4.527 nan 0.000 0.346 41 F C -1.646 173.940 175.800 -0.357 0.000 1.054 41 F CA -0.703 57.127 58.000 -0.283 0.000 1.151 41 F CB 1.168 40.133 39.000 -0.058 0.000 1.066 41 F HN -0.080 7.678 8.300 -0.903 0.000 0.566 42 c N -1.221 116.711 118.600 -1.115 0.000 3.307 42 c HA 0.337 nan 4.570 nan 0.000 0.333 42 c C -1.323 172.582 174.090 -0.307 0.000 1.291 42 c CA -0.043 55.968 56.329 -0.530 0.000 1.273 42 c CB 4.254 46.461 42.510 -0.506 0.000 1.580 42 c HN -0.793 6.502 8.230 -1.559 0.000 0.481 43 G N -0.345 108.478 108.800 0.038 0.000 2.557 43 G HA2 0.752 nan 3.960 nan 0.000 0.302 43 G HA3 0.752 nan 3.960 nan 0.000 0.302 43 G C -2.330 172.605 174.900 0.058 0.000 1.311 43 G CA -1.334 43.876 45.100 0.183 0.000 1.030 43 G HN 0.718 9.034 8.290 0.042 0.000 0.509 44 G N -4.019 104.847 108.800 0.110 0.000 2.495 44 G HA2 0.479 nan 3.960 nan 0.000 0.294 44 G HA3 0.479 nan 3.960 nan 0.000 0.294 44 G C -2.912 172.077 174.900 0.149 0.000 1.397 44 G CA 0.382 45.538 45.100 0.094 0.000 0.790 44 G HN -0.636 7.754 8.290 0.166 0.000 0.486 45 S N -0.915 114.879 115.700 0.155 0.000 2.557 45 S HA 0.683 nan 4.470 nan 0.000 0.291 45 S C -1.851 172.855 174.600 0.177 0.000 1.116 45 S CA -0.751 57.574 58.200 0.208 0.000 0.992 45 S CB 3.147 66.455 63.200 0.180 0.000 1.028 45 S HN 0.448 8.836 8.310 0.131 0.000 0.484 46 L N 5.727 127.069 121.223 0.198 0.000 2.313 46 L HA 0.418 nan 4.340 nan 0.000 0.282 46 L C -0.781 176.175 176.870 0.143 0.000 1.092 46 L CA -0.253 54.684 54.840 0.162 0.000 0.831 46 L CB 0.992 43.144 42.059 0.154 0.000 1.159 46 L HN 0.467 8.850 8.230 0.256 0.000 0.442 47 I N 1.173 121.825 120.570 0.135 0.000 4.070 47 I HA 0.163 nan 4.170 nan 0.000 0.328 47 I C -0.915 175.262 176.117 0.100 0.000 1.298 47 I CA 0.102 61.460 61.300 0.096 0.000 1.173 47 I CB 0.309 38.355 38.000 0.077 0.000 1.051 47 I HN 0.409 8.717 8.210 0.163 0.000 0.409 48 N N -1.748 117.035 118.700 0.138 0.000 3.339 48 N HA 0.072 nan 4.740 nan 0.000 0.275 48 N C -0.637 174.951 175.510 0.131 0.000 1.514 48 N CA -0.416 52.708 53.050 0.124 0.000 0.879 48 N CB 0.820 39.383 38.487 0.127 0.000 1.557 48 N HN -0.852 7.627 8.380 0.166 0.000 0.524 49 S N -2.406 113.355 115.700 0.103 0.000 2.469 49 S HA -0.284 nan 4.470 nan 0.000 0.238 49 S C 0.748 175.378 174.600 0.049 0.000 0.998 49 S CA 2.513 60.756 58.200 0.071 0.000 0.957 49 S CB 0.029 63.261 63.200 0.053 0.000 0.764 49 S HN 0.463 8.830 8.310 0.095 0.000 0.514 50 Q N -2.195 117.647 119.800 0.071 0.000 2.189 50 Q HA 0.195 nan 4.340 nan 0.000 0.223 50 Q C -1.002 174.824 176.000 -0.290 0.000 0.828 50 Q CA -0.214 55.528 55.803 -0.102 0.000 0.967 50 Q CB 1.439 30.110 28.738 -0.111 0.000 1.139 50 Q HN 0.004 8.305 8.270 0.169 0.070 0.497 51 W N -1.867 119.438 121.300 0.010 0.000 2.998 51 W HA 0.356 nan 4.660 nan 0.000 0.335 51 W C -1.973 174.558 176.519 0.020 0.000 1.110 51 W CA -0.293 57.056 57.345 0.006 0.000 1.230 51 W CB 3.438 32.889 29.460 -0.015 0.000 1.405 51 W HN -0.510 7.787 8.180 0.195 0.000 0.493 52 V N 3.394 123.460 119.914 0.254 0.000 2.555 52 V HA 0.749 nan 4.120 nan 0.000 0.302 52 V C -2.289 173.924 176.094 0.197 0.000 1.038 52 V CA -1.440 60.968 62.300 0.180 0.000 0.887 52 V CB 3.029 34.915 31.823 0.104 0.000 0.991 52 V HN 0.890 9.235 8.190 0.260 0.000 0.434 53 V N 7.132 127.139 119.914 0.155 0.000 2.547 53 V HA 0.857 nan 4.120 nan 0.000 0.299 53 V C -2.470 173.686 176.094 0.104 0.000 1.040 53 V CA -2.455 59.928 62.300 0.138 0.000 0.913 53 V CB 2.662 34.559 31.823 0.123 0.000 0.992 53 V HN 0.508 8.784 8.190 0.144 0.000 0.449 54 S N 6.500 122.247 115.700 0.078 0.000 2.880 54 S HA 0.424 nan 4.470 nan 0.000 0.308 54 S C -2.306 172.283 174.600 -0.019 0.000 1.195 54 S CA -1.656 56.559 58.200 0.026 0.000 0.866 54 S CB 3.007 66.208 63.200 0.001 0.000 1.254 54 S HN 0.568 8.935 8.310 0.095 0.000 0.571 55 A N -0.422 122.337 122.820 -0.102 0.000 2.327 55 A HA 0.330 nan 4.320 nan 0.000 0.283 55 A C 0.607 178.040 177.584 -0.253 0.000 1.127 55 A CA -0.881 51.041 52.037 -0.191 0.000 0.810 55 A CB 0.761 19.549 19.000 -0.354 0.000 1.066 55 A HN 0.276 8.355 8.150 -0.119 0.000 0.492 56 A N 4.427 127.040 122.820 -0.346 0.000 2.019 56 A HA -0.213 nan 4.320 nan 0.000 0.219 56 A C 1.543 178.870 177.584 -0.429 0.000 1.164 56 A CA 2.961 54.687 52.037 -0.518 0.000 0.644 56 A CB -0.537 17.784 19.000 -1.133 0.000 0.805 56 A HN 0.610 8.578 8.150 -0.326 -0.013 0.449 57 H N -4.072 114.844 119.070 -0.257 0.000 2.559 57 H HA -0.069 nan 4.556 nan 0.000 0.273 57 H C 0.523 175.910 175.328 0.098 0.000 1.000 57 H CA 1.679 57.738 56.048 0.019 0.000 1.195 57 H CB -0.823 29.017 29.762 0.130 0.000 1.368 57 H HN 0.079 8.486 8.280 -0.264 -0.286 0.592 58 c N -0.820 117.669 118.600 -0.185 0.000 2.626 58 c HA -0.002 nan 4.570 nan 0.000 0.266 58 c C 0.230 174.425 174.090 0.176 0.000 1.317 58 c CA 0.444 56.810 56.329 0.062 0.000 1.716 58 c CB -1.532 40.962 42.510 -0.026 0.000 1.819 58 c HN -0.274 7.589 8.230 -0.323 0.173 0.578 59 Y N 2.277 122.585 120.300 0.014 0.000 2.717 59 Y HA -0.316 nan 4.550 nan 0.000 0.330 59 Y C -1.603 174.294 175.900 -0.005 0.000 1.217 59 Y CA 1.617 59.729 58.100 0.020 0.000 1.506 59 Y CB 0.303 38.753 38.460 -0.015 0.000 1.268 59 Y HN -0.335 7.879 8.280 0.166 0.166 0.561 60 K N 7.437 127.249 120.400 -0.979 0.000 2.555 60 K HA 0.235 nan 4.320 nan 0.000 0.279 60 K C -1.894 174.189 176.600 -0.860 0.000 0.986 60 K CA -1.698 54.060 56.287 -0.882 0.000 0.880 60 K CB 3.479 35.593 32.500 -0.644 0.000 1.474 60 K HN 0.134 7.912 8.250 -0.786 0.000 0.433 61 S N -1.037 114.339 115.700 -0.541 0.000 2.610 61 S HA 0.078 nan 4.470 nan 0.000 0.273 61 S C 0.592 175.063 174.600 -0.215 0.000 1.274 61 S CA 0.399 58.436 58.200 -0.271 0.000 1.023 61 S CB 0.250 63.368 63.200 -0.135 0.000 0.962 61 S HN 0.158 8.197 8.310 -0.451 0.000 0.523 62 G N 2.932 111.650 108.800 -0.136 0.000 2.149 62 G HA2 -0.354 nan 3.960 nan 0.000 0.235 62 G HA3 -0.354 nan 3.960 nan 0.000 0.235 62 G C -0.917 173.912 174.900 -0.118 0.000 1.018 62 G CA -0.100 44.927 45.100 -0.122 0.000 0.728 62 G HN 0.380 8.610 8.290 -0.100 0.000 0.508 63 I N 0.185 120.705 120.570 -0.084 0.000 2.529 63 I HA -0.085 nan 4.170 nan 0.000 0.284 63 I C -1.598 174.489 176.117 -0.050 0.000 1.082 63 I CA 0.111 61.396 61.300 -0.025 0.000 1.406 63 I CB 0.559 38.575 38.000 0.028 0.000 1.405 63 I HN -0.354 7.807 8.210 -0.083 0.000 0.548 64 Q N 6.226 125.985 119.800 -0.068 0.000 2.333 64 Q HA 0.624 nan 4.340 nan 0.000 0.267 64 Q C -1.876 174.064 176.000 -0.099 0.000 1.012 64 Q CA -1.395 54.354 55.803 -0.089 0.000 0.824 64 Q CB 3.568 32.224 28.738 -0.136 0.000 1.290 64 Q HN 0.236 8.467 8.270 -0.065 0.000 0.449 65 V N 6.956 126.835 119.914 -0.059 0.000 2.407 65 V HA 0.514 nan 4.120 nan 0.000 0.278 65 V C -1.560 174.538 176.094 0.007 0.000 1.037 65 V CA -0.630 61.648 62.300 -0.037 0.000 0.900 65 V CB 0.776 32.593 31.823 -0.010 0.000 0.983 65 V HN 0.871 9.038 8.190 -0.038 0.000 0.459 66 R N 5.820 126.323 120.500 0.005 0.000 2.360 66 R HA 0.805 nan 4.340 nan 0.000 0.318 66 R C -1.263 175.126 176.300 0.150 0.000 0.950 66 R CA -1.272 54.903 56.100 0.125 0.000 0.837 66 R CB 1.589 31.845 30.300 -0.075 0.000 1.165 66 R HN 0.581 8.828 8.270 -0.038 0.000 0.458 70 E N 0.296 120.601 120.200 0.176 0.000 2.313 70 E HA -0.000 nan 4.350 nan 0.000 0.276 70 E C -1.075 175.702 176.600 0.295 0.000 1.031 70 E CA 0.702 57.233 56.400 0.219 0.000 0.857 70 E CB 0.804 30.616 29.700 0.187 0.000 1.040 70 E HN -0.438 8.008 8.360 0.201 0.034 0.408 71 D N 3.015 123.551 120.400 0.227 0.000 3.094 71 D HA 0.073 nan 4.640 nan 0.000 0.267 71 D C -0.918 175.584 176.300 0.338 0.000 1.542 71 D CA 0.936 55.096 54.000 0.266 0.000 1.157 71 D CB 2.005 42.884 40.800 0.132 0.000 1.098 71 D HN 0.182 8.645 8.370 0.154 0.000 0.340 72 N N 0.449 119.260 118.700 0.186 0.000 2.442 72 N HA 0.139 nan 4.740 nan 0.000 0.265 72 N C 2.169 177.700 175.510 0.034 0.000 1.138 72 N CA -0.076 53.057 53.050 0.139 0.000 0.956 72 N CB 0.670 39.210 38.487 0.088 0.000 1.067 72 N HN -0.398 8.360 8.380 0.138 -0.295 0.474 73 I N 0.555 121.054 120.570 -0.118 0.000 3.564 73 I HA -0.111 nan 4.170 nan 0.000 0.294 73 I C -0.095 175.942 176.117 -0.134 0.000 1.289 73 I CA 1.236 62.371 61.300 -0.274 0.000 1.325 73 I CB -0.737 36.839 38.000 -0.706 0.000 1.039 73 I HN 0.745 8.894 8.210 -0.103 0.000 0.474 74 N N -1.773 116.894 118.700 -0.054 0.000 2.205 74 N HA 0.130 nan 4.740 nan 0.000 0.201 74 N C -0.789 174.730 175.510 0.015 0.000 1.128 74 N CA 0.349 53.389 53.050 -0.017 0.000 0.867 74 N CB 1.866 40.351 38.487 -0.003 0.000 0.996 74 N HN -0.052 8.583 8.380 -0.036 -0.277 0.503 75 V N 0.043 119.974 119.914 0.029 0.000 2.531 75 V HA 0.081 nan 4.120 nan 0.000 0.301 75 V C -0.954 175.174 176.094 0.057 0.000 1.034 75 V CA -0.933 61.392 62.300 0.041 0.000 0.865 75 V CB 2.752 34.597 31.823 0.037 0.000 0.995 75 V HN -0.781 7.430 8.190 0.024 -0.006 0.424 76 V N 6.980 126.931 119.914 0.060 0.000 2.397 76 V HA -0.101 nan 4.120 nan 0.000 0.262 76 V C 0.046 176.148 176.094 0.012 0.000 1.047 76 V CA 0.684 63.012 62.300 0.046 0.000 1.003 76 V CB -1.092 30.754 31.823 0.038 0.000 1.037 76 V HN 0.391 8.614 8.190 0.055 0.000 0.480 77 E N 8.168 128.374 120.200 0.009 0.000 2.474 77 E HA 0.096 nan 4.350 nan 0.000 0.195 77 E C 0.612 177.203 176.600 -0.015 0.000 1.039 77 E CA -0.099 56.304 56.400 0.005 0.000 0.881 77 E CB 0.357 30.069 29.700 0.021 0.000 0.970 77 E HN 0.350 9.163 8.360 0.011 -0.447 0.486 78 G N -1.291 107.484 108.800 -0.043 0.000 2.213 78 G HA2 -0.380 nan 3.960 nan 0.000 0.236 78 G HA3 -0.380 nan 3.960 nan 0.000 0.236 78 G C 0.089 174.948 174.900 -0.068 0.000 0.991 78 G CA 0.514 45.578 45.100 -0.059 0.000 0.629 78 G HN -0.119 8.167 8.290 -0.054 -0.029 0.517 79 N N -0.722 117.945 118.700 -0.055 0.000 2.235 79 N HA 0.043 nan 4.740 nan 0.000 0.209 79 N C -1.360 174.105 175.510 -0.075 0.000 1.122 79 N CA -0.397 52.623 53.050 -0.050 0.000 0.845 79 N CB 0.737 39.215 38.487 -0.015 0.000 1.004 79 N HN 0.244 8.603 8.380 -0.035 0.000 0.499 80 E N -0.453 119.654 120.200 -0.154 0.000 2.349 80 E HA 0.075 nan 4.350 nan 0.000 0.265 80 E C -1.316 175.103 176.600 -0.302 0.000 1.064 80 E CA -0.272 55.997 56.400 -0.218 0.000 0.886 80 E CB 0.587 30.018 29.700 -0.449 0.000 1.036 80 E HN -0.491 7.690 8.360 -0.191 0.064 0.413 81 Q N 1.773 121.482 119.800 -0.151 0.000 2.325 81 Q HA 0.242 nan 4.340 nan 0.000 0.270 81 Q C -1.565 174.504 176.000 0.115 0.000 1.020 81 Q CA -1.002 54.741 55.803 -0.100 0.000 0.785 81 Q CB 2.535 31.263 28.738 -0.017 0.000 1.259 81 Q HN 0.245 8.401 8.270 -0.014 0.105 0.452 82 F N 4.068 124.003 119.950 -0.025 0.000 2.388 82 F HA 0.745 nan 4.527 nan 0.000 0.358 82 F C -0.503 175.277 175.800 -0.034 0.000 1.122 82 F CA -2.540 55.440 58.000 -0.034 0.000 1.056 82 F CB 0.688 39.666 39.000 -0.037 0.000 1.155 82 F HN 0.319 8.618 8.300 -0.002 0.000 0.461 83 I N 5.332 125.983 120.570 0.136 0.000 2.499 83 I HA 0.189 nan 4.170 nan 0.000 0.288 83 I C -0.792 175.328 176.117 0.004 0.000 1.048 83 I CA -1.081 60.249 61.300 0.049 0.000 1.062 83 I CB 3.973 41.989 38.000 0.026 0.000 1.238 83 I HN 0.898 9.185 8.210 0.128 0.000 0.426 84 S N 6.973 122.665 115.700 -0.013 0.000 2.576 84 S HA 0.153 nan 4.470 nan 0.000 0.276 84 S C -0.558 174.009 174.600 -0.054 0.000 1.339 84 S CA 0.867 59.045 58.200 -0.036 0.000 1.039 84 S CB 0.798 63.977 63.200 -0.035 0.000 0.902 84 S HN 0.554 8.861 8.310 -0.005 0.000 0.516 85 A N 3.445 126.230 122.820 -0.059 0.000 2.450 85 A HA 0.094 nan 4.320 nan 0.000 0.255 85 A C -0.409 177.128 177.584 -0.077 0.000 1.096 85 A CA -0.013 51.980 52.037 -0.074 0.000 0.778 85 A CB -0.050 18.921 19.000 -0.048 0.000 1.031 85 A HN -0.151 7.968 8.150 -0.052 0.000 0.494 86 S N 3.332 118.966 115.700 -0.110 0.000 2.470 86 S HA 0.060 nan 4.470 nan 0.000 0.222 86 S C 0.355 174.919 174.600 -0.060 0.000 1.024 86 S CA 0.883 59.031 58.200 -0.087 0.000 0.931 86 S CB 0.786 63.920 63.200 -0.110 0.000 0.791 86 S HN 0.708 8.816 8.310 -0.161 0.106 0.513 87 K N -0.190 120.167 120.400 -0.073 0.000 2.568 87 K HA 0.260 nan 4.320 nan 0.000 0.273 87 K C -2.424 174.197 176.600 0.034 0.000 0.951 87 K CA -0.199 56.084 56.287 -0.006 0.000 0.854 87 K CB 2.697 35.197 32.500 0.001 0.000 1.424 87 K HN -0.753 7.422 8.250 -0.125 0.000 0.427 88 S N 0.816 116.589 115.700 0.122 0.000 2.521 88 S HA 0.782 nan 4.470 nan 0.000 0.295 88 S C -1.083 173.639 174.600 0.204 0.000 1.098 88 S CA -0.482 57.833 58.200 0.191 0.000 0.999 88 S CB 2.393 65.761 63.200 0.280 0.000 1.034 88 S HN 0.230 8.618 8.310 0.129 0.000 0.483 89 I N 6.477 127.190 120.570 0.238 0.000 2.448 89 I HA 0.172 nan 4.170 nan 0.000 0.281 89 I C -1.602 174.673 176.117 0.262 0.000 1.027 89 I CA -0.563 60.879 61.300 0.238 0.000 1.111 89 I CB 2.400 40.569 38.000 0.282 0.000 1.236 89 I HN 0.822 9.192 8.210 0.268 0.000 0.452 90 V N 6.997 126.986 119.914 0.126 0.000 2.732 90 V HA 0.024 nan 4.120 nan 0.000 0.297 90 V C -0.158 175.986 176.094 0.083 0.000 1.060 90 V CA -1.165 61.168 62.300 0.055 0.000 1.038 90 V CB 0.247 32.010 31.823 -0.099 0.000 1.003 90 V HN 0.206 8.428 8.190 0.054 0.000 0.481 91 H N 7.230 126.202 119.070 -0.164 0.000 3.094 91 H HA 0.010 nan 4.556 nan 0.000 0.320 91 H C 1.000 176.197 175.328 -0.219 0.000 1.000 91 H CA 0.265 56.019 56.048 -0.490 0.000 1.413 91 H CB 1.658 31.034 29.762 -0.644 0.000 1.405 91 H HN -0.031 8.244 8.280 -0.009 0.000 0.586 92 P HA -0.186 nan 4.420 nan 0.000 0.218 92 P C -0.300 176.957 177.300 -0.072 0.000 1.146 92 P CA 1.981 64.932 63.100 -0.248 0.000 0.813 92 P CB 0.207 31.736 31.700 -0.285 0.000 0.778 93 S N -2.667 113.092 115.700 0.098 0.000 2.574 93 S HA 0.077 nan 4.470 nan 0.000 0.242 93 S C -0.928 173.768 174.600 0.160 0.000 0.982 93 S CA -0.246 58.045 58.200 0.151 0.000 0.977 93 S CB 0.696 63.998 63.200 0.169 0.000 0.814 93 S HN -0.516 7.909 8.310 0.225 0.021 0.464 94 Y N 4.208 124.544 120.300 0.062 0.000 2.632 94 Y HA -0.293 nan 4.550 nan 0.000 0.329 94 Y C -1.355 174.536 175.900 -0.016 0.000 1.174 94 Y CA 1.191 59.289 58.100 -0.003 0.000 1.469 94 Y CB 0.392 38.844 38.460 -0.012 0.000 1.242 94 Y HN -0.685 7.703 8.280 0.279 0.059 0.540 95 N N 8.604 126.906 118.700 -0.664 0.000 2.511 95 N HA 0.187 nan 4.740 nan 0.000 0.249 95 N C 0.126 175.081 175.510 -0.924 0.000 0.971 95 N CA -1.446 51.243 53.050 -0.602 0.000 0.938 95 N CB 1.074 39.380 38.487 -0.303 0.000 1.131 95 N HN 0.015 8.104 8.380 -0.486 0.000 0.505 96 S N 6.024 121.193 115.700 -0.884 0.000 2.474 96 S HA -0.138 nan 4.470 nan 0.000 0.235 96 S C 0.905 175.323 174.600 -0.305 0.000 0.997 96 S CA 2.592 60.450 58.200 -0.570 0.000 0.949 96 S CB -0.283 62.812 63.200 -0.176 0.000 0.766 96 S HN 0.564 8.470 8.310 -0.673 0.000 0.517 97 N N 0.865 119.397 118.700 -0.280 0.000 2.207 97 N HA -0.040 nan 4.740 nan 0.000 0.182 97 N C 1.054 176.402 175.510 -0.270 0.000 1.020 97 N CA 2.344 55.261 53.050 -0.222 0.000 0.858 97 N CB 0.591 38.975 38.487 -0.172 0.000 0.991 97 N HN 0.212 8.637 8.380 -0.299 -0.225 0.427 98 T N -5.399 108.984 114.554 -0.284 0.000 3.044 98 T HA 0.146 nan 4.350 nan 0.000 0.250 98 T C 0.372 174.854 174.700 -0.363 0.000 1.081 98 T CA -0.485 61.432 62.100 -0.305 0.000 1.040 98 T CB 1.052 69.799 68.868 -0.202 0.000 0.962 98 T HN -0.588 7.717 8.240 -0.281 -0.234 0.506 99 L N -1.846 119.195 121.223 -0.304 0.000 4.040 99 L HA -0.477 nan 4.340 nan 0.000 0.410 99 L C -1.452 175.423 176.870 0.009 0.000 1.187 99 L CA 0.367 55.130 54.840 -0.128 0.000 0.956 99 L CB -2.429 39.516 42.059 -0.189 0.000 2.022 99 L HN -0.088 7.885 8.230 -0.335 0.056 0.897 100 N N 0.040 118.703 118.700 -0.062 0.000 2.513 100 N HA -0.092 nan 4.740 nan 0.000 0.268 100 N C -0.494 175.056 175.510 0.067 0.000 1.180 100 N CA 0.922 53.986 53.050 0.023 0.000 0.948 100 N CB 1.162 39.639 38.487 -0.016 0.000 1.083 100 N HN -0.609 7.643 8.380 -0.162 0.032 0.455 101 N N 0.179 118.930 118.700 0.084 0.000 2.780 101 N HA -0.413 nan 4.740 nan 0.000 0.247 101 N C -1.595 173.914 175.510 -0.002 0.000 1.076 101 N CA 1.017 54.026 53.050 -0.068 0.000 0.688 101 N CB -0.763 37.611 38.487 -0.188 0.000 0.957 101 N HN 0.627 9.081 8.380 0.123 0.000 0.551 102 D N -0.713 119.735 120.400 0.080 0.000 2.551 102 D HA 0.105 nan 4.640 nan 0.000 0.223 102 D C -1.670 174.540 176.300 -0.149 0.000 1.144 102 D CA -0.268 53.770 54.000 0.063 0.000 1.025 102 D CB -0.213 40.732 40.800 0.241 0.000 1.085 102 D HN -0.118 8.307 8.370 0.091 0.000 0.506 103 I N 2.451 122.864 120.570 -0.262 0.000 2.842 103 I HA 0.685 nan 4.170 nan 0.000 0.297 103 I C -3.223 172.853 176.117 -0.069 0.000 1.380 103 I CA -0.804 60.377 61.300 -0.198 0.000 1.018 103 I CB 3.964 41.726 38.000 -0.397 0.000 1.311 103 I HN -0.279 7.728 8.210 -0.283 0.034 0.439 104 M N 5.097 124.748 119.600 0.085 0.000 2.520 104 M HA 0.739 nan 4.480 nan 0.000 0.280 104 M C -2.898 173.556 176.300 0.258 0.000 1.232 104 M CA -0.625 54.796 55.300 0.202 0.000 0.892 104 M CB 4.737 37.386 32.600 0.081 0.000 1.728 104 M HN 0.216 8.553 8.290 0.077 0.000 0.475 105 L N 0.927 122.336 121.223 0.309 0.000 2.342 105 L HA 0.891 nan 4.340 nan 0.000 0.271 105 L C -1.583 175.489 176.870 0.337 0.000 1.008 105 L CA -1.156 53.869 54.840 0.309 0.000 0.818 105 L CB 3.430 45.630 42.059 0.234 0.000 1.296 105 L HN 0.345 8.786 8.230 0.351 0.000 0.427 106 I N 0.042 120.796 120.570 0.307 0.000 2.500 106 I HA 0.387 nan 4.170 nan 0.000 0.286 106 I C -2.126 173.927 176.117 -0.106 0.000 1.063 106 I CA -0.824 60.544 61.300 0.112 0.000 1.062 106 I CB 2.953 40.994 38.000 0.069 0.000 1.223 106 I HN 0.588 9.023 8.210 0.375 0.000 0.435 107 K N 6.789 126.903 120.400 -0.476 0.000 2.156 107 K HA 0.606 nan 4.320 nan 0.000 0.271 107 K C -1.250 175.063 176.600 -0.478 0.000 0.995 107 K CA -1.760 53.937 56.287 -0.984 0.000 0.890 107 K CB 2.532 34.222 32.500 -1.349 0.000 1.073 107 K HN 0.484 8.550 8.250 -0.306 0.000 0.454 108 L N 5.064 126.030 121.223 -0.428 0.000 2.371 108 L HA 0.044 nan 4.340 nan 0.000 0.272 108 L C 0.396 177.144 176.870 -0.203 0.000 1.124 108 L CA 0.016 54.717 54.840 -0.232 0.000 0.816 108 L CB 0.088 42.051 42.059 -0.159 0.000 1.129 108 L HN 0.708 8.490 8.230 -0.563 0.110 0.448 109 K N 3.099 123.422 120.400 -0.129 0.000 2.103 109 K HA -0.313 nan 4.320 nan 0.000 0.207 109 K C -0.387 176.166 176.600 -0.079 0.000 1.048 109 K CA 2.673 58.903 56.287 -0.095 0.000 0.930 109 K CB 0.400 32.863 32.500 -0.062 0.000 0.716 109 K HN 0.593 8.778 8.250 -0.108 0.000 0.444 110 S N -3.836 111.824 115.700 -0.067 0.000 2.569 110 S HA 0.096 nan 4.470 nan 0.000 0.280 110 S C -1.586 172.986 174.600 -0.048 0.000 1.111 110 S CA -1.029 57.142 58.200 -0.048 0.000 0.887 110 S CB 2.636 65.819 63.200 -0.029 0.000 1.095 110 S HN -0.678 7.584 8.310 -0.067 0.008 0.476 111 A N 1.366 124.166 122.820 -0.034 0.000 2.462 111 A HA -0.015 nan 4.320 nan 0.000 0.243 111 A C -0.200 177.379 177.584 -0.008 0.000 1.076 111 A CA 0.082 52.106 52.037 -0.021 0.000 0.773 111 A CB 0.123 19.120 19.000 -0.003 0.000 1.010 111 A HN 0.206 8.340 8.150 -0.027 0.000 0.493 112 A N 2.438 125.260 122.820 0.002 0.000 2.445 112 A HA 0.006 nan 4.320 nan 0.000 0.242 112 A C -0.436 177.156 177.584 0.014 0.000 1.075 112 A CA -0.160 51.885 52.037 0.013 0.000 0.777 112 A CB 0.441 19.458 19.000 0.029 0.000 1.013 112 A HN 0.255 8.407 8.150 0.002 0.000 0.493 113 S N 2.246 117.951 115.700 0.010 0.000 2.416 113 S HA 0.029 nan 4.470 nan 0.000 0.287 113 S C -0.918 173.692 174.600 0.017 0.000 1.139 113 S CA -0.063 58.142 58.200 0.009 0.000 1.058 113 S CB 0.032 63.232 63.200 0.000 0.000 0.967 113 S HN 0.186 8.888 8.310 0.005 -0.388 0.495 114 L N 5.442 126.679 121.223 0.023 0.000 2.375 114 L HA 0.225 nan 4.340 nan 0.000 0.271 114 L C -0.663 176.222 176.870 0.025 0.000 1.107 114 L CA -0.054 54.804 54.840 0.031 0.000 0.806 114 L CB 0.745 42.827 42.059 0.039 0.000 1.146 114 L HN 0.272 8.516 8.230 0.023 0.000 0.447 115 N N 2.064 120.780 118.700 0.027 0.000 3.517 115 N HA 0.162 nan 4.740 nan 0.000 0.329 115 N C -0.321 175.204 175.510 0.026 0.000 1.569 115 N CA -0.461 52.602 53.050 0.021 0.000 0.852 115 N CB 0.695 39.189 38.487 0.012 0.000 1.955 115 N HN 0.669 9.069 8.380 0.034 0.000 0.555 116 S N -0.620 115.092 115.700 0.021 0.000 2.428 116 S HA -0.014 nan 4.470 nan 0.000 0.230 116 S C 0.560 175.173 174.600 0.022 0.000 1.014 116 S CA 1.836 60.050 58.200 0.023 0.000 0.957 116 S CB 0.197 63.407 63.200 0.017 0.000 0.784 116 S HN 0.197 8.517 8.310 0.016 0.000 0.499 117 R N -1.686 118.824 120.500 0.017 0.000 2.280 117 R HA 0.045 nan 4.340 nan 0.000 0.195 117 R C -1.746 174.566 176.300 0.019 0.000 0.935 117 R CA 0.311 56.419 56.100 0.013 0.000 1.033 117 R CB 0.794 31.100 30.300 0.009 0.000 0.964 117 R HN -0.345 7.934 8.270 0.014 0.000 0.489 118 V N -1.193 118.739 119.914 0.030 0.000 2.462 118 V HA 0.284 nan 4.120 nan 0.000 0.288 118 V C -2.370 173.761 176.094 0.061 0.000 1.020 118 V CA -1.287 61.041 62.300 0.045 0.000 0.857 118 V CB 2.012 33.858 31.823 0.039 0.000 1.013 118 V HN -0.854 7.306 8.190 0.030 0.048 0.431 119 A N 6.809 129.683 122.820 0.091 0.000 2.515 119 A HA 0.689 nan 4.320 nan 0.000 0.296 119 A C -2.880 174.795 177.584 0.151 0.000 1.094 119 A CA -1.430 50.672 52.037 0.109 0.000 0.718 119 A CB 2.864 21.936 19.000 0.120 0.000 1.307 119 A HN 0.191 8.297 8.150 0.101 0.105 0.408 120 S N -0.983 114.789 115.700 0.121 0.000 2.672 120 S HA 0.582 nan 4.470 nan 0.000 0.276 120 S C -0.400 174.253 174.600 0.088 0.000 1.207 120 S CA -0.785 57.486 58.200 0.120 0.000 1.002 120 S CB 1.614 64.864 63.200 0.084 0.000 0.998 120 S HN -0.096 8.271 8.310 0.095 0.000 0.542 121 I N 0.448 121.027 120.570 0.015 0.000 2.562 121 I HA 0.215 nan 4.170 nan 0.000 0.301 121 I C -1.193 174.870 176.117 -0.090 0.000 1.003 121 I CA -1.755 59.454 61.300 -0.152 0.000 1.127 121 I CB 3.292 40.986 38.000 -0.509 0.000 1.304 121 I HN 0.116 8.352 8.210 0.042 0.000 0.446 122 S N 6.708 122.352 115.700 -0.094 0.000 2.565 122 S HA 0.173 nan 4.470 nan 0.000 0.274 122 S C -0.942 173.628 174.600 -0.049 0.000 1.309 122 S CA -0.055 58.113 58.200 -0.053 0.000 1.043 122 S CB 0.857 64.030 63.200 -0.044 0.000 0.939 122 S HN 0.425 8.660 8.310 -0.125 0.000 0.504 123 L N 2.488 123.697 121.223 -0.024 0.000 2.418 123 L HA 0.209 nan 4.340 nan 0.000 0.265 123 L C -1.655 175.210 176.870 -0.008 0.000 1.143 123 L CA -2.673 52.163 54.840 -0.006 0.000 0.809 123 L CB -0.382 41.681 42.059 0.006 0.000 1.124 123 L HN 0.135 8.353 8.230 -0.020 0.000 0.456 124 P HA 0.119 nan 4.420 nan 0.000 0.275 124 P C -0.816 176.481 177.300 -0.005 0.000 1.228 124 P CA -0.388 62.708 63.100 -0.008 0.000 0.786 124 P CB 0.790 32.487 31.700 -0.005 0.000 0.927 128 c N 0.288 118.858 118.600 -0.049 0.000 2.520 128 c HA 0.106 nan 4.570 nan 0.000 0.376 128 c C -0.160 173.866 174.090 -0.108 0.000 1.268 128 c CA -0.187 56.096 56.329 -0.077 0.000 2.414 128 c CB 0.678 43.147 42.510 -0.069 0.000 2.521 128 c HN 0.018 8.222 8.230 -0.044 0.000 0.618 129 A N 2.641 125.358 122.820 -0.172 0.000 2.304 129 A HA 0.443 nan 4.320 nan 0.000 0.301 129 A C -0.939 176.532 177.584 -0.188 0.000 1.132 129 A CA -0.556 51.373 52.037 -0.181 0.000 0.819 129 A CB 0.814 19.674 19.000 -0.233 0.000 1.094 129 A HN 0.242 8.256 8.150 -0.226 0.000 0.492 133 G N 1.166 109.926 108.800 -0.067 0.000 2.253 133 G HA2 -0.331 nan 3.960 nan 0.000 0.251 133 G HA3 -0.331 nan 3.960 nan 0.000 0.251 133 G C 0.244 175.105 174.900 -0.065 0.000 0.998 133 G CA 0.092 45.156 45.100 -0.059 0.000 0.621 133 G HN 0.358 8.492 8.290 -0.071 0.113 0.524 134 T N 3.649 118.153 114.554 -0.082 0.000 2.940 134 T HA -0.141 nan 4.350 nan 0.000 0.309 134 T C -0.836 173.818 174.700 -0.076 0.000 1.056 134 T CA 1.244 63.296 62.100 -0.079 0.000 1.137 134 T CB 0.373 69.179 68.868 -0.104 0.000 0.976 134 T HN -0.362 7.763 8.240 -0.095 0.057 0.547 135 Q N 2.483 122.253 119.800 -0.050 0.000 2.243 135 Q HA 0.556 nan 4.340 nan 0.000 0.252 135 Q C -0.916 175.065 176.000 -0.033 0.000 0.909 135 Q CA -0.292 55.491 55.803 -0.033 0.000 0.922 135 Q CB 1.681 30.417 28.738 -0.004 0.000 1.215 135 Q HN 0.224 8.469 8.270 -0.042 0.000 0.427 136 c N 0.956 119.539 118.600 -0.029 0.000 2.707 136 c HA 0.725 nan 4.570 nan 0.000 0.313 136 c C -1.578 172.515 174.090 0.006 0.000 1.209 136 c CA -1.143 55.169 56.329 -0.027 0.000 1.635 136 c CB 3.689 46.162 42.510 -0.060 0.000 2.206 136 c HN 0.422 8.530 8.230 -0.029 0.104 0.485 137 L N 1.793 123.031 121.223 0.025 0.000 2.295 137 L HA 0.874 nan 4.340 nan 0.000 0.285 137 L C -2.369 174.515 176.870 0.024 0.000 1.035 137 L CA -1.237 53.630 54.840 0.045 0.000 0.806 137 L CB 2.644 44.752 42.059 0.083 0.000 1.214 137 L HN 0.686 8.930 8.230 0.024 0.000 0.426 138 I N 6.713 127.280 120.570 -0.005 0.000 2.509 138 I HA 0.638 nan 4.170 nan 0.000 0.293 138 I C -1.900 174.187 176.117 -0.050 0.000 1.020 138 I CA -1.105 60.188 61.300 -0.011 0.000 1.088 138 I CB 2.158 40.147 38.000 -0.018 0.000 1.267 138 I HN 0.930 9.136 8.210 -0.006 0.000 0.430 139 S N 4.520 120.184 115.700 -0.061 0.000 2.564 139 S HA 0.821 nan 4.470 nan 0.000 0.274 139 S C -0.722 173.757 174.600 -0.203 0.000 1.124 139 S CA -1.905 56.186 58.200 -0.182 0.000 0.869 139 S CB 3.485 66.541 63.200 -0.241 0.000 1.105 139 S HN -0.078 8.228 8.310 -0.006 0.000 0.472 140 G N -0.984 107.614 108.800 -0.336 0.000 2.356 140 G HA2 0.268 nan 3.960 nan 0.000 0.294 140 G HA3 0.268 nan 3.960 nan 0.000 0.294 140 G C -2.512 172.167 174.900 -0.369 0.000 1.423 140 G CA 0.646 45.572 45.100 -0.290 0.000 0.806 140 G HN 0.641 8.687 8.290 -0.406 0.000 0.527 141 W N 0.736 121.997 121.300 -0.064 0.000 2.937 141 W HA 0.390 nan 4.660 nan 0.000 0.435 141 W C -0.249 176.298 176.519 0.047 0.000 0.912 141 W CA -1.008 56.276 57.345 -0.103 0.000 2.209 141 W CB 0.264 29.504 29.460 -0.367 0.000 1.144 141 W HN 0.575 8.927 8.180 0.286 0.000 0.762 142 G N -0.073 108.855 108.800 0.213 0.000 2.543 142 G HA2 -0.082 nan 3.960 nan 0.000 0.290 142 G HA3 -0.082 nan 3.960 nan 0.000 0.290 142 G C -1.481 173.345 174.900 -0.122 0.000 1.310 142 G CA -0.861 44.354 45.100 0.192 0.000 1.025 142 G HN -0.505 7.923 8.290 0.098 -0.079 0.502 143 N N -0.067 118.346 118.700 -0.477 0.000 2.292 143 N HA -0.272 nan 4.740 nan 0.000 0.258 143 N C 1.137 176.469 175.510 -0.297 0.000 1.261 143 N CA 1.221 53.835 53.050 -0.728 0.000 0.845 143 N CB 0.602 38.755 38.487 -0.556 0.000 1.064 143 N HN 0.047 8.245 8.380 -0.303 0.000 0.471 144 T N 1.525 115.933 114.554 -0.243 0.000 3.086 144 T HA 0.103 nan 4.350 nan 0.000 0.250 144 T C -0.049 174.601 174.700 -0.083 0.000 1.074 144 T CA -0.151 61.878 62.100 -0.117 0.000 0.988 144 T CB 0.801 69.624 68.868 -0.076 0.000 0.988 144 T HN 0.598 8.657 8.240 -0.302 0.000 0.530 145 K N 1.689 122.034 120.400 -0.093 0.000 2.259 145 K HA 0.395 nan 4.320 nan 0.000 0.252 145 K C 0.123 176.704 176.600 -0.032 0.000 0.936 145 K CA -2.164 54.095 56.287 -0.047 0.000 0.810 145 K CB 1.759 34.239 32.500 -0.034 0.000 1.143 145 K HN -0.649 7.781 8.250 -0.144 -0.267 0.427 146 S N 1.462 117.155 115.700 -0.011 0.000 2.388 146 S HA -0.152 nan 4.470 nan 0.000 0.223 146 S C 0.078 174.684 174.600 0.010 0.000 1.034 146 S CA 1.824 60.026 58.200 0.003 0.000 0.963 146 S CB 0.346 63.552 63.200 0.010 0.000 0.827 146 S HN 0.176 8.480 8.310 -0.009 0.000 0.481 147 S N 1.885 117.591 115.700 0.009 0.000 2.528 147 S HA 0.137 nan 4.470 nan 0.000 0.303 147 S C -0.723 173.885 174.600 0.013 0.000 1.123 147 S CA -0.497 57.712 58.200 0.015 0.000 1.138 147 S CB 0.298 63.507 63.200 0.014 0.000 0.984 147 S HN -0.463 7.850 8.310 0.006 0.000 0.474 148 G N 2.740 111.551 108.800 0.018 0.000 2.347 148 G HA2 -0.204 nan 3.960 nan 0.000 0.341 148 G HA3 -0.204 nan 3.960 nan 0.000 0.341 148 G C -2.642 172.271 174.900 0.022 0.000 1.287 148 G CA -0.657 44.456 45.100 0.022 0.000 0.984 148 G HN -0.330 7.972 8.290 0.021 0.000 0.526 149 T N -0.223 114.354 114.554 0.039 0.000 2.879 149 T HA 0.413 nan 4.350 nan 0.000 0.290 149 T C -1.504 173.233 174.700 0.062 0.000 0.993 149 T CA -0.178 61.960 62.100 0.062 0.000 0.975 149 T CB 2.149 71.110 68.868 0.154 0.000 0.981 149 T HN -0.225 8.041 8.240 0.044 0.000 0.439 150 S N 3.947 119.634 115.700 -0.021 0.000 2.652 150 S HA 0.282 nan 4.470 nan 0.000 0.273 150 S C -2.351 172.202 174.600 -0.077 0.000 1.172 150 S CA 0.220 58.439 58.200 0.031 0.000 1.009 150 S CB 1.687 64.892 63.200 0.009 0.000 1.094 150 S HN 0.723 9.323 8.310 -0.169 -0.392 0.471 151 Y N 6.205 126.538 120.300 0.056 0.000 2.335 151 Y HA 0.224 nan 4.550 nan 0.000 0.339 151 Y C -1.647 174.299 175.900 0.076 0.000 0.987 151 Y CA -3.202 54.943 58.100 0.074 0.000 1.140 151 Y CB 0.392 38.901 38.460 0.082 0.000 1.173 151 Y HN 0.062 8.560 8.280 0.364 0.000 0.486 152 P HA 0.047 nan 4.420 nan 0.000 0.271 152 P C -1.551 175.881 177.300 0.221 0.000 1.218 152 P CA -0.157 63.040 63.100 0.161 0.000 0.780 152 P CB 1.346 33.111 31.700 0.108 0.000 0.901 153 D N 0.023 120.528 120.400 0.176 0.000 2.367 153 D HA 0.053 nan 4.640 nan 0.000 0.207 153 D C -1.389 175.078 176.300 0.278 0.000 1.034 153 D CA 0.743 54.846 54.000 0.172 0.000 0.861 153 D CB 0.882 41.737 40.800 0.093 0.000 0.943 153 D HN 0.523 8.974 8.370 0.135 0.000 0.515 154 V N -8.242 111.834 119.914 0.270 0.000 2.881 154 V HA 0.579 nan 4.120 nan 0.000 0.316 154 V C -1.019 175.116 176.094 0.068 0.000 1.070 154 V CA -3.564 58.888 62.300 0.254 0.000 0.976 154 V CB 3.206 35.095 31.823 0.111 0.000 1.038 154 V HN -0.864 7.401 8.190 0.201 0.046 0.446 155 L N 1.824 122.941 121.223 -0.177 0.000 2.499 155 L HA 0.081 nan 4.340 nan 0.000 0.273 155 L C -0.265 176.339 176.870 -0.442 0.000 1.195 155 L CA 0.769 55.164 54.840 -0.742 0.000 0.882 155 L CB 0.513 42.151 42.059 -0.701 0.000 1.133 155 L HN -0.317 8.139 8.230 0.029 -0.208 0.483 156 K N 3.015 123.137 120.400 -0.464 0.000 2.208 156 K HA 0.703 nan 4.320 nan 0.000 0.247 156 K C -1.707 174.634 176.600 -0.431 0.000 0.953 156 K CA -2.723 53.346 56.287 -0.363 0.000 0.837 156 K CB 2.405 34.758 32.500 -0.245 0.000 1.131 156 K HN 0.414 8.319 8.250 -0.575 0.000 0.431 157 c N -0.084 118.158 118.600 -0.597 0.000 2.707 157 c HA 0.954 nan 4.570 nan 0.000 0.313 157 c C -1.985 171.748 174.090 -0.595 0.000 1.209 157 c CA -0.747 55.201 56.329 -0.634 0.000 1.635 157 c CB 3.277 45.269 42.510 -0.864 0.000 2.206 157 c HN 0.678 8.478 8.230 -0.717 0.000 0.485 158 L N 0.831 121.913 121.223 -0.236 0.000 2.493 158 L HA 0.384 nan 4.340 nan 0.000 0.265 158 L C -2.804 174.125 176.870 0.099 0.000 0.954 158 L CA 0.342 55.176 54.840 -0.010 0.000 0.844 158 L CB 4.238 46.310 42.059 0.021 0.000 1.302 158 L HN 0.796 8.925 8.230 -0.168 0.000 0.405 159 K N 6.866 127.390 120.400 0.208 0.000 2.211 159 K HA 0.550 nan 4.320 nan 0.000 0.275 159 K C -1.267 175.453 176.600 0.200 0.000 1.024 159 K CA -0.335 56.055 56.287 0.172 0.000 0.887 159 K CB 1.160 33.766 32.500 0.178 0.000 1.084 159 K HN 0.349 8.762 8.250 0.272 0.000 0.463 160 A N 5.403 128.275 122.820 0.087 0.000 2.520 160 A HA 0.483 nan 4.320 nan 0.000 0.298 160 A C -3.045 174.468 177.584 -0.118 0.000 1.051 160 A CA -2.819 49.202 52.037 -0.025 0.000 0.690 160 A CB 1.900 20.884 19.000 -0.027 0.000 1.281 160 A HN 0.628 8.803 8.150 0.042 0.000 0.402 161 P HA 0.438 nan 4.420 nan 0.000 0.278 161 P C -1.125 176.097 177.300 -0.131 0.000 1.238 161 P CA -0.866 62.140 63.100 -0.157 0.000 0.794 161 P CB 0.897 32.500 31.700 -0.161 0.000 0.955 162 I N 0.784 121.298 120.570 -0.094 0.000 2.556 162 I HA 0.007 nan 4.170 nan 0.000 0.284 162 I C -0.081 176.014 176.117 -0.036 0.000 1.114 162 I CA 0.821 62.092 61.300 -0.049 0.000 1.418 162 I CB -0.047 37.849 38.000 -0.173 0.000 1.394 162 I HN 0.082 8.227 8.210 -0.108 0.000 0.552 163 L N 7.210 128.447 121.223 0.024 0.000 2.416 163 L HA 0.520 nan 4.340 nan 0.000 0.262 163 L C -0.386 176.500 176.870 0.027 0.000 1.093 163 L CA -0.985 53.861 54.840 0.010 0.000 0.801 163 L CB 0.670 42.744 42.059 0.024 0.000 1.191 163 L HN 0.461 8.752 8.230 0.102 0.000 0.459 164 S N 0.393 116.101 115.700 0.014 0.000 2.572 164 S HA -0.091 nan 4.470 nan 0.000 0.279 164 S C 0.776 175.400 174.600 0.041 0.000 1.341 164 S CA 0.238 58.449 58.200 0.018 0.000 1.043 164 S CB 1.484 64.690 63.200 0.009 0.000 0.887 164 S HN 0.275 8.588 8.310 0.004 0.000 0.516 165 D N 4.804 125.230 120.400 0.044 0.000 2.149 165 D HA -0.259 nan 4.640 nan 0.000 0.198 165 D C 1.971 178.303 176.300 0.053 0.000 0.990 165 D CA 4.126 58.162 54.000 0.060 0.000 0.839 165 D CB -0.160 40.673 40.800 0.054 0.000 0.948 165 D HN 0.758 9.147 8.370 0.032 0.000 0.460 166 S N -0.648 115.074 115.700 0.037 0.000 2.356 166 S HA -0.241 nan 4.470 nan 0.000 0.223 166 S C 2.173 176.792 174.600 0.031 0.000 1.032 166 S CA 3.239 61.457 58.200 0.031 0.000 1.005 166 S CB -0.174 63.038 63.200 0.020 0.000 0.867 166 S HN 0.025 8.343 8.310 0.029 0.009 0.449 167 S N 1.891 117.606 115.700 0.026 0.000 2.453 167 S HA -0.081 nan 4.470 nan 0.000 0.231 167 S C 1.901 176.520 174.600 0.031 0.000 1.005 167 S CA 2.595 60.806 58.200 0.018 0.000 0.949 167 S CB -0.483 62.724 63.200 0.011 0.000 0.774 167 S HN -0.391 7.933 8.310 0.024 0.000 0.510 168 c N 2.993 121.631 118.600 0.063 0.000 2.476 168 c HA -0.203 nan 4.570 nan 0.000 0.278 168 c C 1.432 175.607 174.090 0.141 0.000 1.274 168 c CA 3.138 59.532 56.329 0.108 0.000 1.713 168 c CB -1.239 41.340 42.510 0.115 0.000 2.039 168 c HN 0.095 8.256 8.230 0.061 0.105 0.484 169 K N -1.111 119.354 120.400 0.110 0.000 2.228 169 K HA -0.245 nan 4.320 nan 0.000 0.202 169 K C 1.694 178.343 176.600 0.082 0.000 1.051 169 K CA 2.855 59.214 56.287 0.118 0.000 0.960 169 K CB -0.037 32.518 32.500 0.091 0.000 0.743 169 K HN 0.251 8.555 8.250 0.090 0.000 0.458 170 S N -1.273 114.450 115.700 0.038 0.000 2.406 170 S HA -0.157 nan 4.470 nan 0.000 0.228 170 S C 0.589 175.163 174.600 -0.043 0.000 1.020 170 S CA 2.374 60.578 58.200 0.006 0.000 0.965 170 S CB 0.196 63.394 63.200 -0.004 0.000 0.798 170 S HN -0.114 8.218 8.310 0.036 0.000 0.488 171 A N -0.860 121.901 122.820 -0.099 0.000 1.969 171 A HA -0.070 nan 4.320 nan 0.000 0.218 171 A C -0.015 177.276 177.584 -0.488 0.000 1.169 171 A CA 2.000 53.835 52.037 -0.336 0.000 0.635 171 A CB 0.664 19.389 19.000 -0.459 0.000 0.810 171 A HN -0.671 7.354 8.150 -0.044 0.099 0.445 172 Y N -5.220 115.117 120.300 0.061 0.000 2.584 172 Y HA 0.419 nan 4.550 nan 0.000 0.358 172 Y C -2.810 173.156 175.900 0.109 0.000 1.028 172 Y CA -3.857 54.314 58.100 0.118 0.000 1.148 172 Y CB -0.172 38.409 38.460 0.202 0.000 1.126 172 Y HN -0.596 7.749 8.280 0.109 0.000 0.658 173 P HA -0.063 nan 4.420 nan 0.000 0.267 173 P C 0.224 177.595 177.300 0.118 0.000 1.205 173 P CA 0.801 63.971 63.100 0.117 0.000 0.765 173 P CB 0.093 31.833 31.700 0.068 0.000 0.828 174 G N 3.964 112.824 108.800 0.100 0.000 2.166 174 G HA2 -0.383 nan 3.960 nan 0.000 0.260 174 G HA3 -0.383 nan 3.960 nan 0.000 0.260 174 G C 0.135 175.087 174.900 0.087 0.000 0.986 174 G CA 0.900 46.047 45.100 0.077 0.000 0.683 174 G HN 0.548 8.895 8.290 0.095 0.000 0.527 175 Q N -2.589 117.301 119.800 0.150 0.000 2.214 175 Q HA 0.056 nan 4.340 nan 0.000 0.229 175 Q C -0.593 175.542 176.000 0.225 0.000 0.835 175 Q CA -0.300 55.597 55.803 0.157 0.000 0.953 175 Q CB 1.497 30.367 28.738 0.221 0.000 1.131 175 Q HN -0.301 8.041 8.270 0.193 0.044 0.501 176 I N 0.030 120.728 120.570 0.213 0.000 2.331 176 I HA -0.018 nan 4.170 nan 0.000 0.292 176 I C -0.385 175.814 176.117 0.136 0.000 0.998 176 I CA -1.483 59.935 61.300 0.197 0.000 1.267 176 I CB -0.358 37.743 38.000 0.168 0.000 1.386 176 I HN -0.206 8.112 8.210 0.181 0.000 0.476 177 T N -0.539 114.092 114.554 0.128 0.000 2.889 177 T HA 0.437 nan 4.350 nan 0.000 0.278 177 T C 1.494 176.248 174.700 0.090 0.000 0.995 177 T CA -2.253 59.901 62.100 0.090 0.000 0.966 177 T CB 2.850 71.764 68.868 0.076 0.000 1.237 177 T HN -0.452 7.881 8.240 0.156 0.000 0.591 178 S N -0.469 115.270 115.700 0.065 0.000 2.507 178 S HA -0.115 nan 4.470 nan 0.000 0.235 178 S C 0.636 175.278 174.600 0.071 0.000 0.988 178 S CA 2.479 60.713 58.200 0.056 0.000 0.944 178 S CB -0.353 62.861 63.200 0.024 0.000 0.762 178 S HN 0.212 8.552 8.310 0.051 0.000 0.526 179 N N 0.679 119.434 118.700 0.093 0.000 2.276 179 N HA 0.165 nan 4.740 nan 0.000 0.212 179 N C -1.878 173.754 175.510 0.203 0.000 1.127 179 N CA 0.271 53.405 53.050 0.140 0.000 0.834 179 N CB 0.595 39.187 38.487 0.175 0.000 1.014 179 N HN -0.620 7.745 8.380 0.091 0.070 0.491 180 M N -0.713 118.993 119.600 0.177 0.000 2.446 180 M HA 0.468 nan 4.480 nan 0.000 0.294 180 M C -2.257 174.156 176.300 0.189 0.000 1.158 180 M CA -0.067 55.310 55.300 0.127 0.000 0.899 180 M CB 4.726 37.381 32.600 0.093 0.000 1.687 180 M HN -0.762 7.550 8.290 0.161 0.074 0.455 181 F N -3.865 116.130 119.950 0.075 0.000 2.620 181 F HA 0.614 nan 4.527 nan 0.000 0.320 181 F C -2.219 173.635 175.800 0.089 0.000 1.069 181 F CA -2.828 55.212 58.000 0.067 0.000 0.953 181 F CB 3.056 42.095 39.000 0.065 0.000 1.322 181 F HN 0.439 8.582 8.300 -0.263 0.000 0.479 182 c N -0.030 118.725 118.600 0.258 0.000 2.366 182 c HA 0.798 nan 4.570 nan 0.000 0.345 182 c C -1.246 173.051 174.090 0.345 0.000 1.209 182 c CA -0.728 55.719 56.329 0.197 0.000 2.050 182 c CB 1.606 44.188 42.510 0.121 0.000 2.359 182 c HN 0.804 9.219 8.230 0.308 0.000 0.527 183 A N 2.986 125.993 122.820 0.310 0.000 2.499 183 A HA 0.602 nan 4.320 nan 0.000 0.280 183 A C -2.402 175.231 177.584 0.081 0.000 1.135 183 A CA -0.216 51.899 52.037 0.131 0.000 0.744 183 A CB 2.228 21.178 19.000 -0.083 0.000 1.213 183 A HN 0.373 8.763 8.150 0.400 0.000 0.434 184 Y N 2.652 122.984 120.300 0.053 0.000 2.350 184 Y HA -0.025 nan 4.550 nan 0.000 0.340 184 Y C 0.998 176.915 175.900 0.028 0.000 1.006 184 Y CA -1.177 56.945 58.100 0.036 0.000 1.166 184 Y CB 0.802 39.280 38.460 0.030 0.000 1.168 184 Y HN 0.275 8.666 8.280 0.185 0.000 0.502 185 L N 4.729 126.027 121.223 0.125 0.000 2.291 185 L HA -0.300 nan 4.340 nan 0.000 0.214 185 L C 1.354 178.268 176.870 0.073 0.000 1.120 185 L CA 2.314 57.197 54.840 0.072 0.000 0.799 185 L CB -0.577 41.503 42.059 0.035 0.000 0.925 185 L HN 0.480 8.770 8.230 0.100 0.000 0.446 186 E N -2.338 117.923 120.200 0.102 0.000 2.347 186 E HA -0.163 nan 4.350 nan 0.000 0.196 186 E C 0.384 177.020 176.600 0.060 0.000 1.008 186 E CA 0.054 56.495 56.400 0.067 0.000 0.852 186 E CB -0.261 29.475 29.700 0.061 0.000 0.783 186 E HN 0.145 8.573 8.360 0.142 0.017 0.505 187 G N 0.406 109.263 108.800 0.095 0.000 3.172 187 G HA2 -0.414 nan 3.960 nan 0.000 0.686 187 G HA3 -0.414 nan 3.960 nan 0.000 0.686 187 G C -1.071 173.857 174.900 0.048 0.000 1.009 187 G CA -0.444 44.703 45.100 0.079 0.000 0.787 187 G HN -0.573 7.645 8.290 0.150 0.163 0.559 188 K N 0.981 121.395 120.400 0.024 0.000 7.188 188 K HA -0.581 nan 4.320 nan 0.000 0.734 188 K C -2.414 174.294 176.600 0.179 0.000 2.514 188 K CA 0.747 57.068 56.287 0.057 0.000 1.818 188 K CB 0.052 32.513 32.500 -0.066 0.000 2.025 188 K HN 0.445 8.738 8.250 0.071 0.000 0.292 189 D N -0.597 119.881 120.400 0.130 0.000 2.694 189 D HA 0.395 nan 4.640 nan 0.000 0.260 189 D C -1.275 175.088 176.300 0.105 0.000 1.250 189 D CA -0.629 53.454 54.000 0.139 0.000 0.763 189 D CB 4.136 45.002 40.800 0.110 0.000 1.311 189 D HN -0.109 8.313 8.370 0.086 0.000 0.420 190 S N -0.725 115.055 115.700 0.134 0.000 2.617 190 S HA 0.459 nan 4.470 nan 0.000 0.259 190 S C -1.004 173.633 174.600 0.062 0.000 1.301 190 S CA 0.195 58.459 58.200 0.107 0.000 0.984 190 S CB 1.050 64.352 63.200 0.171 0.000 0.954 190 S HN 0.150 8.577 8.310 0.194 0.000 0.572 191 c N -1.547 117.089 118.600 0.060 0.000 3.295 191 c HA 0.267 nan 4.570 nan 0.000 0.341 191 c C -1.316 172.829 174.090 0.091 0.000 1.418 191 c CA -1.070 55.288 56.329 0.049 0.000 1.240 191 c CB 2.970 45.482 42.510 0.003 0.000 1.562 191 c HN -0.121 8.296 8.230 0.079 -0.139 0.457 192 Q N 0.578 120.445 119.800 0.111 0.000 2.361 192 Q HA -0.168 nan 4.340 nan 0.000 0.276 192 Q C 0.941 177.113 176.000 0.285 0.000 1.022 192 Q CA 1.029 56.948 55.803 0.194 0.000 0.898 192 Q CB -0.322 28.547 28.738 0.219 0.000 1.246 192 Q HN 0.784 9.105 8.270 0.085 0.000 0.410 193 G N 4.308 113.307 108.800 0.331 0.000 2.258 193 G HA2 -0.433 nan 3.960 nan 0.000 0.233 193 G HA3 -0.433 nan 3.960 nan 0.000 0.233 193 G C 0.596 175.735 174.900 0.398 0.000 1.006 193 G CA 1.065 46.429 45.100 0.440 0.000 0.620 193 G HN 0.821 9.284 8.290 0.288 0.000 0.511 194 D N 1.387 121.946 120.400 0.265 0.000 2.348 194 D HA 0.058 nan 4.640 nan 0.000 0.211 194 D C 0.394 176.806 176.300 0.186 0.000 0.998 194 D CA 1.125 55.252 54.000 0.212 0.000 0.873 194 D CB 0.248 41.133 40.800 0.141 0.000 0.925 194 D HN 0.103 8.518 8.370 0.225 0.090 0.524 195 S N -0.790 115.028 115.700 0.196 0.000 2.573 195 S HA -0.400 nan 4.470 nan 0.000 0.297 195 S C 1.060 175.702 174.600 0.070 0.000 1.280 195 S CA 2.500 60.812 58.200 0.187 0.000 1.061 195 S CB 0.197 63.605 63.200 0.348 0.000 0.812 195 S HN -0.332 8.111 8.310 0.222 0.000 0.500 196 G N 4.421 113.236 108.800 0.026 0.000 2.253 196 G HA2 -0.426 nan 3.960 nan 0.000 0.251 196 G HA3 -0.426 nan 3.960 nan 0.000 0.251 196 G C -0.562 174.376 174.900 0.065 0.000 0.998 196 G CA 0.179 45.273 45.100 -0.010 0.000 0.621 196 G HN 0.749 9.078 8.290 0.066 0.000 0.524 197 G N 0.696 109.561 108.800 0.108 0.000 2.634 197 G HA2 0.243 nan 3.960 nan 0.000 0.255 197 G HA3 0.243 nan 3.960 nan 0.000 0.255 197 G C -2.696 172.291 174.900 0.146 0.000 1.205 197 G CA -1.789 43.389 45.100 0.130 0.000 0.884 197 G HN -0.450 7.812 8.290 0.116 0.097 0.549 198 P HA 0.312 nan 4.420 nan 0.000 0.284 198 P C -1.831 175.548 177.300 0.131 0.000 1.253 198 P CA -0.744 62.458 63.100 0.171 0.000 0.800 198 P CB 0.902 32.776 31.700 0.290 0.000 0.961 199 V N 2.229 122.201 119.914 0.097 0.000 2.349 199 V HA 0.394 nan 4.120 nan 0.000 0.284 199 V C -1.272 174.844 176.094 0.037 0.000 1.014 199 V CA -0.771 61.549 62.300 0.032 0.000 0.826 199 V CB 1.253 33.069 31.823 -0.010 0.000 1.009 199 V HN -0.081 8.177 8.190 0.112 0.000 0.431 200 V N 7.922 127.847 119.914 0.018 0.000 2.459 200 V HA 0.700 nan 4.120 nan 0.000 0.295 200 V C -1.680 174.398 176.094 -0.026 0.000 1.029 200 V CA -1.450 60.830 62.300 -0.033 0.000 0.874 200 V CB 2.729 34.506 31.823 -0.078 0.000 0.985 200 V HN 0.910 9.123 8.190 0.039 0.000 0.438 201 c N 6.938 125.509 118.600 -0.049 0.000 2.431 201 c HA 0.561 nan 4.570 nan 0.000 0.321 201 c C 0.140 174.198 174.090 -0.053 0.000 1.202 201 c CA -1.880 54.417 56.329 -0.054 0.000 1.398 201 c CB 2.383 44.840 42.510 -0.089 0.000 2.047 201 c HN 0.632 8.826 8.230 -0.060 0.000 0.465 202 S N 4.602 120.280 115.700 -0.037 0.000 3.614 202 S HA -0.447 nan 4.470 nan 0.000 0.360 202 S C 0.192 174.771 174.600 -0.035 0.000 1.023 202 S CA 1.008 59.188 58.200 -0.033 0.000 1.114 202 S CB -1.012 62.165 63.200 -0.039 0.000 0.907 202 S HN 1.152 9.445 8.310 -0.028 0.000 0.470 203 G N -4.607 104.171 108.800 -0.036 0.000 2.168 203 G HA2 -0.448 nan 3.960 nan 0.000 0.263 203 G HA3 -0.448 nan 3.960 nan 0.000 0.263 203 G C -0.735 174.116 174.900 -0.082 0.000 0.977 203 G CA 0.550 45.620 45.100 -0.049 0.000 0.659 203 G HN 0.410 8.658 8.290 -0.031 0.023 0.533 210 Q N 1.278 121.106 119.800 0.047 0.000 2.350 210 Q HA 0.266 nan 4.340 nan 0.000 0.225 210 Q C -0.695 175.489 176.000 0.307 0.000 0.878 210 Q CA -0.099 55.760 55.803 0.092 0.000 0.935 210 Q CB 2.692 31.409 28.738 -0.035 0.000 1.099 210 Q HN 0.634 8.924 8.270 0.032 0.000 0.527 211 G N -2.891 106.103 108.800 0.324 0.000 2.690 211 G HA2 0.593 nan 3.960 nan 0.000 0.291 211 G HA3 0.593 nan 3.960 nan 0.000 0.291 211 G C -3.217 171.817 174.900 0.223 0.000 1.403 211 G CA -0.496 44.837 45.100 0.389 0.000 0.864 211 G HN -0.458 7.952 8.290 0.200 0.000 0.480 212 I N 0.061 120.750 120.570 0.199 0.000 2.498 212 I HA 0.373 nan 4.170 nan 0.000 0.290 212 I C -0.578 175.661 176.117 0.202 0.000 1.032 212 I CA -1.422 59.978 61.300 0.168 0.000 1.073 212 I CB 3.915 41.975 38.000 0.100 0.000 1.251 212 I HN -0.358 7.954 8.210 0.170 0.000 0.426 213 V N 7.409 127.459 119.914 0.225 0.000 2.452 213 V HA -0.242 nan 4.120 nan 0.000 0.286 213 V C -0.688 175.442 176.094 0.061 0.000 0.995 213 V CA 1.790 64.164 62.300 0.123 0.000 1.116 213 V CB -2.262 29.663 31.823 0.170 0.000 0.954 213 V HN 0.574 8.888 8.190 0.208 0.000 0.473 214 S N 7.860 123.506 115.700 -0.089 0.000 2.738 214 S HA 0.525 nan 4.470 nan 0.000 0.216 214 S C -1.131 173.548 174.600 0.133 0.000 0.968 214 S CA 1.221 59.507 58.200 0.143 0.000 0.879 214 S CB 1.806 65.077 63.200 0.119 0.000 0.837 214 S HN 0.040 8.105 8.310 -0.408 0.000 0.622 215 W N -4.456 116.674 121.300 -0.283 0.000 2.923 215 W HA 0.279 nan 4.660 nan 0.000 0.373 215 W C -2.583 173.758 176.519 -0.296 0.000 1.205 215 W CA -0.529 56.655 57.345 -0.269 0.000 1.180 215 W CB 2.114 31.410 29.460 -0.273 0.000 1.477 215 W HN -0.102 7.792 8.180 -0.476 0.000 0.581 216 G N -2.583 106.257 108.800 0.067 0.000 2.340 216 G HA2 0.195 nan 3.960 nan 0.000 0.299 216 G HA3 0.195 nan 3.960 nan 0.000 0.299 216 G C -2.338 172.688 174.900 0.210 0.000 1.291 216 G CA 0.151 45.198 45.100 -0.088 0.000 0.841 216 G HN -0.006 8.469 8.290 0.310 0.000 0.500 220 c N 2.461 121.094 118.600 0.055 0.000 3.246 220 c HA 0.210 nan 4.570 nan 0.000 0.204 220 c C -1.482 172.636 174.090 0.046 0.000 1.879 220 c CA -0.831 55.527 56.329 0.048 0.000 1.318 220 c CB -1.520 41.008 42.510 0.029 0.000 2.288 220 c HN 0.309 8.569 8.230 0.049 0.000 0.530 221 Q N -1.491 118.339 119.800 0.049 0.000 2.975 221 Q HA 0.079 nan 4.340 nan 0.000 0.264 221 Q C -2.041 173.980 176.000 0.034 0.000 0.957 221 Q CA -0.340 55.485 55.803 0.037 0.000 0.838 221 Q CB 2.092 30.852 28.738 0.036 0.000 1.955 221 Q HN -0.006 8.297 8.270 0.056 0.000 0.519 222 K N 2.360 122.774 120.400 0.023 0.000 2.368 222 K HA -0.134 nan 4.320 nan 0.000 0.282 222 K C -0.271 176.328 176.600 -0.003 0.000 1.035 222 K CA 0.748 57.046 56.287 0.019 0.000 0.973 222 K CB 0.211 32.719 32.500 0.014 0.000 0.957 222 K HN 0.245 8.506 8.250 0.018 0.000 0.474 223 N N 2.170 120.866 118.700 -0.006 0.000 2.878 223 N HA -0.409 nan 4.740 nan 0.000 0.247 223 N C -1.445 174.001 175.510 -0.106 0.000 1.021 223 N CA 1.929 54.950 53.050 -0.047 0.000 0.873 223 N CB -0.417 38.032 38.487 -0.063 0.000 1.128 223 N HN 0.690 8.970 8.380 0.018 0.111 0.571 224 K N -1.012 119.356 120.400 -0.053 0.000 2.606 224 K HA 0.434 nan 4.320 nan 0.000 0.196 224 K C -2.756 173.889 176.600 0.076 0.000 1.048 224 K CA -2.844 53.414 56.287 -0.048 0.000 1.017 224 K CB 0.124 32.633 32.500 0.014 0.000 1.413 224 K HN -0.654 7.524 8.250 -0.006 0.069 0.568 225 P HA 0.065 nan 4.420 nan 0.000 0.272 225 P C -0.363 176.981 177.300 0.073 0.000 1.230 225 P CA -0.572 62.593 63.100 0.108 0.000 0.788 225 P CB 0.783 32.538 31.700 0.091 0.000 0.949 226 G N -1.504 107.311 108.800 0.024 0.000 2.527 226 G HA2 0.060 nan 3.960 nan 0.000 0.248 226 G HA3 0.060 nan 3.960 nan 0.000 0.248 226 G C -1.379 173.202 174.900 -0.531 0.000 1.231 226 G CA -0.371 44.577 45.100 -0.254 0.000 0.838 226 G HN -0.417 7.949 8.290 0.127 0.000 0.570 227 V N 1.685 120.957 119.914 -1.069 0.000 2.459 227 V HA 0.687 nan 4.120 nan 0.000 0.295 227 V C -0.989 174.321 176.094 -1.308 0.000 1.029 227 V CA -1.031 60.562 62.300 -1.177 0.000 0.874 227 V CB 1.212 31.902 31.823 -1.889 0.000 0.985 227 V HN 0.337 7.896 8.190 -1.052 0.000 0.438 228 Y N 4.573 124.470 120.300 -0.671 0.000 2.462 228 Y HA 0.411 nan 4.550 nan 0.000 0.346 228 Y C -0.272 175.341 175.900 -0.479 0.000 0.976 228 Y CA -2.346 55.365 58.100 -0.648 0.000 1.044 228 Y CB 3.748 41.526 38.460 -1.135 0.000 1.230 228 Y HN 0.917 8.786 8.280 -0.686 0.000 0.455 229 T N 5.409 119.922 114.554 -0.067 0.000 2.888 229 T HA -0.101 nan 4.350 nan 0.000 0.301 229 T C -0.460 174.382 174.700 0.236 0.000 1.001 229 T CA 1.354 63.509 62.100 0.091 0.000 1.147 229 T CB -0.221 68.686 68.868 0.065 0.000 0.931 229 T HN 0.321 8.545 8.240 -0.027 0.000 0.541 230 K N 7.777 128.409 120.400 0.387 0.000 2.171 230 K HA 0.077 nan 4.320 nan 0.000 0.274 230 K C 1.094 177.965 176.600 0.451 0.000 1.110 230 K CA -0.500 56.095 56.287 0.512 0.000 0.952 230 K CB -0.160 32.586 32.500 0.409 0.000 1.309 230 K HN 0.141 8.500 8.250 0.353 0.102 0.414 231 V N 4.563 124.726 119.914 0.415 0.000 2.594 231 V HA -0.369 nan 4.120 nan 0.000 0.253 231 V C 1.477 177.744 176.094 0.289 0.000 1.069 231 V CA 3.758 66.297 62.300 0.399 0.000 1.082 231 V CB -0.830 31.144 31.823 0.252 0.000 0.680 231 V HN 0.248 8.691 8.190 0.422 0.000 0.469 232 c N -1.894 116.804 118.600 0.163 0.000 2.419 232 c HA -0.207 nan 4.570 nan 0.000 0.283 232 c C 1.903 176.003 174.090 0.016 0.000 1.373 232 c CA 2.016 58.387 56.329 0.071 0.000 1.781 232 c CB -1.954 40.567 42.510 0.019 0.000 1.886 232 c HN 0.354 8.663 8.230 0.168 0.022 0.520 233 N N 1.438 120.092 118.700 -0.077 0.000 2.515 233 N HA -0.089 nan 4.740 nan 0.000 0.185 233 N C 0.395 175.627 175.510 -0.463 0.000 1.109 233 N CA 1.371 54.228 53.050 -0.321 0.000 0.903 233 N CB -0.145 38.020 38.487 -0.536 0.000 0.969 233 N HN -0.302 8.047 8.380 -0.008 0.025 0.450 234 Y N -4.220 116.161 120.300 0.135 0.000 2.557 234 Y HA 0.132 nan 4.550 nan 0.000 0.247 234 Y C 0.114 176.158 175.900 0.239 0.000 1.164 234 Y CA -0.285 57.958 58.100 0.238 0.000 1.218 234 Y CB 0.613 39.249 38.460 0.294 0.000 1.210 234 Y HN -0.035 8.148 8.280 0.142 0.182 0.529 235 V N 1.306 121.355 119.914 0.225 0.000 2.343 235 V HA -0.535 nan 4.120 nan 0.000 0.247 235 V C 1.526 177.680 176.094 0.099 0.000 1.051 235 V CA 4.757 67.140 62.300 0.137 0.000 1.036 235 V CB -0.888 30.978 31.823 0.072 0.000 0.654 235 V HN -0.515 7.770 8.190 0.157 0.000 0.451 236 S N -0.888 114.879 115.700 0.111 0.000 2.348 236 S HA -0.359 nan 4.470 nan 0.000 0.221 236 S C 1.570 176.234 174.600 0.107 0.000 1.033 236 S CA 3.419 61.668 58.200 0.082 0.000 1.010 236 S CB -0.375 62.877 63.200 0.086 0.000 0.891 236 S HN -0.028 8.347 8.310 0.110 0.000 0.442 237 W N 1.679 123.022 121.300 0.072 0.000 2.335 237 W HA -0.290 nan 4.660 nan 0.000 0.311 237 W C 1.847 178.384 176.519 0.030 0.000 1.213 237 W CA 3.198 60.592 57.345 0.082 0.000 1.274 237 W CB -0.076 29.519 29.460 0.225 0.000 1.148 237 W HN -0.280 8.139 8.180 0.397 0.000 0.498 238 I N -0.930 119.550 120.570 -0.150 0.000 2.127 238 I HA -0.769 nan 4.170 nan 0.000 0.241 238 I C 1.849 177.702 176.117 -0.440 0.000 1.075 238 I CA 4.522 65.559 61.300 -0.439 0.000 1.334 238 I CB -0.245 37.686 38.000 -0.116 0.000 1.040 238 I HN 0.427 8.769 8.210 0.220 0.000 0.405 239 K N -1.410 118.846 120.400 -0.241 0.000 2.097 239 K HA -0.431 nan 4.320 nan 0.000 0.206 239 K C 2.570 179.013 176.600 -0.261 0.000 1.049 239 K CA 3.634 59.784 56.287 -0.228 0.000 0.933 239 K CB -0.371 32.056 32.500 -0.121 0.000 0.717 239 K HN 0.143 8.207 8.250 -0.131 0.107 0.442 240 Q N -0.853 118.805 119.800 -0.237 0.000 2.079 240 Q HA -0.258 nan 4.340 nan 0.000 0.200 240 Q C 2.339 178.161 176.000 -0.296 0.000 0.974 240 Q CA 3.548 59.229 55.803 -0.204 0.000 0.840 240 Q CB 0.023 28.690 28.738 -0.117 0.000 0.898 240 Q HN 0.088 8.240 8.270 -0.196 0.000 0.430 241 T N 2.321 116.578 114.554 -0.496 0.000 2.737 241 T HA -0.220 nan 4.350 nan 0.000 0.265 241 T C 2.558 176.889 174.700 -0.615 0.000 1.038 241 T CA 4.865 66.629 62.100 -0.560 0.000 1.144 241 T CB -0.497 67.825 68.868 -0.910 0.000 0.866 241 T HN -0.124 7.756 8.240 -0.600 0.000 0.434 242 I N -1.314 118.744 120.570 -0.854 0.000 2.361 242 I HA -0.318 nan 4.170 nan 0.000 0.251 242 I C 1.251 177.081 176.117 -0.478 0.000 1.133 242 I CA 3.480 64.072 61.300 -1.179 0.000 1.413 242 I CB -0.759 36.403 38.000 -1.397 0.000 1.073 242 I HN 0.114 7.842 8.210 -0.803 0.000 0.424 243 A N -0.353 122.279 122.820 -0.312 0.000 2.067 243 A HA -0.076 nan 4.320 nan 0.000 0.217 243 A C 0.943 178.483 177.584 -0.075 0.000 1.156 243 A CA 2.224 54.177 52.037 -0.140 0.000 0.683 243 A CB -0.234 18.696 19.000 -0.116 0.000 0.808 243 A HN -0.277 7.646 8.150 -0.352 0.015 0.455 244 S N -3.306 112.339 115.700 -0.092 0.000 2.575 244 S HA 0.191 nan 4.470 nan 0.000 0.237 244 S C -0.928 173.691 174.600 0.031 0.000 0.975 244 S CA 0.209 58.393 58.200 -0.027 0.000 0.960 244 S CB 0.597 63.772 63.200 -0.041 0.000 0.822 244 S HN -0.491 7.566 8.310 -0.167 0.153 0.472 245 N N 0.000 118.759 118.700 0.099 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.186 53.050 0.227 0.000 0.885 245 N CB 0.000 38.693 38.487 0.343 0.000 1.341 245 N HN 0.000 8.379 8.380 0.095 0.058 0.667