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 3ddr_1_D DATA FIRST_RESID 1 DATA SEQUENCE PAFSVNYDSS FGGYSIHDYL GQWASTFGXX XXXXXXXXXX NSGGFYGGSL DATA SEQUENCE SGSQYAISST ANQVTAFVAG GNLTYTLFNE PAHTLYGQLD SLSFGDGLSG DATA SEQUENCE GDTSPYSIQV PDVSFGGLNL SSLQAQGHDG VVHQVVYGLM SGDTGALETA DATA SEQUENCE LNGILDDYGL SVNSTFDQVA AATA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.347 177.300 0.078 0.000 1.155 1 P CA 0.000 63.135 63.100 0.058 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 A N 1.934 124.808 122.820 0.089 0.000 2.480 2 A HA 0.588 4.908 4.320 -0.000 0.000 0.289 2 A C -0.937 176.743 177.584 0.161 0.000 1.044 2 A CA -0.743 51.372 52.037 0.131 0.000 0.761 2 A CB 0.709 19.772 19.000 0.106 0.000 1.289 2 A HN 0.491 nan 8.150 nan 0.000 0.401 3 F N 3.245 123.250 119.950 0.091 0.000 2.629 3 F HA 0.346 4.873 4.527 0.000 0.000 0.377 3 F C 0.973 176.816 175.800 0.072 0.000 1.101 3 F CA 2.030 60.086 58.000 0.095 0.000 1.301 3 F CB 0.674 39.748 39.000 0.123 0.000 1.062 3 F HN 0.836 nan 8.300 nan 0.000 0.583 4 S N 4.121 119.454 115.700 -0.611 0.000 2.998 4 S HA 0.824 5.294 4.470 -0.000 0.000 0.321 4 S C -0.783 173.488 174.600 -0.549 0.000 1.171 4 S CA -0.318 57.662 58.200 -0.366 0.000 0.882 4 S CB 1.627 64.722 63.200 -0.175 0.000 1.301 4 S HN 1.505 nan 8.310 nan 0.000 0.629 5 V N 1.419 121.170 119.914 -0.271 0.000 2.882 5 V HA 0.502 4.622 4.120 -0.000 0.000 0.259 5 V C -2.258 173.766 176.094 -0.116 0.000 1.667 5 V CA -0.400 61.741 62.300 -0.265 0.000 0.886 5 V CB 1.228 32.940 31.823 -0.185 0.000 1.198 5 V HN 1.119 nan 8.190 nan 0.000 0.473 6 N N 5.051 123.647 118.700 -0.173 0.000 2.443 6 N HA 0.905 5.645 4.740 -0.000 0.000 0.293 6 N C -0.984 174.448 175.510 -0.130 0.000 1.159 6 N CA 0.160 53.107 53.050 -0.171 0.000 0.904 6 N CB 1.882 40.261 38.487 -0.179 0.000 1.214 6 N HN 0.920 nan 8.380 nan 0.000 0.513 7 Y N -1.984 118.165 120.300 -0.251 0.000 2.779 7 Y HA 0.430 4.980 4.550 -0.000 0.000 0.340 7 Y C -1.376 174.437 175.900 -0.144 0.000 1.252 7 Y CA -1.278 56.632 58.100 -0.316 0.000 1.072 7 Y CB 0.369 38.497 38.460 -0.554 0.000 1.343 7 Y HN 0.276 nan 8.280 nan 0.000 0.450 8 D N 0.233 120.728 120.400 0.157 0.000 2.225 8 D HA 0.262 4.902 4.640 -0.000 0.000 0.249 8 D C 0.973 177.385 176.300 0.186 0.000 1.052 8 D CA 0.222 54.303 54.000 0.135 0.000 0.909 8 D CB 1.973 42.909 40.800 0.226 0.000 1.186 8 D HN 0.707 nan 8.370 nan 0.000 0.431 9 S N 0.654 116.380 115.700 0.044 0.000 2.537 9 S HA -0.163 4.307 4.470 -0.000 0.000 0.240 9 S C 1.489 176.101 174.600 0.020 0.000 0.981 9 S CA 1.003 59.239 58.200 0.061 0.000 0.948 9 S CB -0.465 62.737 63.200 0.004 0.000 0.759 9 S HN 0.396 nan 8.310 nan 0.000 0.531 10 S N -0.240 115.380 115.700 -0.134 0.000 2.593 10 S HA 0.289 4.759 4.470 -0.000 0.000 0.217 10 S C 0.727 175.042 174.600 -0.475 0.000 0.966 10 S CA -0.383 57.605 58.200 -0.355 0.000 0.914 10 S CB -0.698 62.144 63.200 -0.596 0.000 0.776 10 S HN 0.587 nan 8.310 nan 0.000 0.523 11 F N 0.892 120.888 119.950 0.075 0.000 2.746 11 F HA 0.432 4.959 4.527 -0.000 0.000 0.320 11 F C 2.232 178.041 175.800 0.016 0.000 1.097 11 F CA -0.466 57.529 58.000 -0.008 0.000 1.195 11 F CB 0.127 38.903 39.000 -0.374 0.000 1.056 11 F HN 0.296 nan 8.300 nan 0.000 0.562 12 G N 0.646 109.580 108.800 0.224 0.000 2.442 12 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 12 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 12 G C 1.922 176.935 174.900 0.187 0.000 1.141 12 G CA 1.096 46.295 45.100 0.164 0.000 0.763 12 G HN 0.465 nan 8.290 nan 0.000 0.554 13 G N -0.264 108.671 108.800 0.225 0.000 2.404 13 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.215 13 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.215 13 G C 0.608 175.641 174.900 0.222 0.000 1.174 13 G CA -0.118 45.089 45.100 0.178 0.000 0.780 13 G HN 0.400 nan 8.290 nan 0.000 0.537 14 Y N 1.687 122.117 120.300 0.217 0.000 2.805 14 Y HA 0.158 4.708 4.550 0.000 0.000 0.337 14 Y C 1.458 177.494 175.900 0.228 0.000 1.252 14 Y CA 0.129 58.398 58.100 0.282 0.000 1.515 14 Y CB 0.573 39.330 38.460 0.494 0.000 1.305 14 Y HN 0.191 nan 8.280 nan 0.000 0.600 15 S N 2.928 118.777 115.700 0.249 0.000 2.601 15 S HA 0.204 4.674 4.470 -0.000 0.000 0.271 15 S C 1.037 175.669 174.600 0.053 0.000 1.305 15 S CA -0.812 57.436 58.200 0.081 0.000 1.022 15 S CB 0.610 63.845 63.200 0.058 0.000 0.940 15 S HN 0.696 nan 8.310 nan 0.000 0.525 16 I N 1.137 121.528 120.570 -0.298 0.000 2.194 16 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 16 I C 2.582 178.708 176.117 0.016 0.000 1.093 16 I CA 2.211 63.277 61.300 -0.390 0.000 1.355 16 I CB -0.676 37.037 38.000 -0.478 0.000 1.046 16 I HN 0.932 nan 8.210 nan 0.000 0.413 17 H N 1.202 120.252 119.070 -0.033 0.000 2.353 17 H HA -0.204 4.352 4.556 0.000 0.000 0.300 17 H C 1.807 177.193 175.328 0.097 0.000 1.090 17 H CA 2.098 58.157 56.048 0.018 0.000 1.327 17 H CB -0.047 29.713 29.762 -0.004 0.000 1.383 17 H HN 0.246 nan 8.280 nan 0.000 0.508 18 D N -0.549 119.959 120.400 0.179 0.000 2.144 18 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 18 D C 1.891 178.350 176.300 0.265 0.000 0.984 18 D CA 1.334 55.457 54.000 0.205 0.000 0.834 18 D CB -0.646 40.320 40.800 0.277 0.000 0.955 18 D HN 0.507 nan 8.370 nan 0.000 0.465 19 Y N 1.506 121.941 120.300 0.225 0.000 2.070 19 Y HA -0.173 4.377 4.550 -0.000 0.000 0.279 19 Y C 2.317 178.202 175.900 -0.025 0.000 1.134 19 Y CA 1.418 59.572 58.100 0.090 0.000 1.113 19 Y CB -0.429 38.052 38.460 0.035 0.000 0.981 19 Y HN -0.136 nan 8.280 nan 0.000 0.487 20 L N -0.003 121.329 121.223 0.182 0.000 2.021 20 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 20 L C 2.712 179.584 176.870 0.004 0.000 1.074 20 L CA 1.532 56.373 54.840 0.002 0.000 0.760 20 L CB -1.545 40.442 42.059 -0.119 0.000 0.889 20 L HN 0.511 nan 8.230 nan 0.000 0.433 21 G N -0.876 107.860 108.800 -0.107 0.000 2.446 21 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 21 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 21 G C 1.510 176.401 174.900 -0.015 0.000 1.168 21 G CA 0.889 45.932 45.100 -0.095 0.000 0.771 21 G HN 0.414 nan 8.290 nan 0.000 0.551 22 Q N -1.073 118.711 119.800 -0.028 0.000 2.124 22 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 22 Q C 2.173 178.149 176.000 -0.040 0.000 0.977 22 Q CA 1.521 57.310 55.803 -0.024 0.000 0.850 22 Q CB -0.290 28.445 28.738 -0.005 0.000 0.901 22 Q HN 0.682 nan 8.270 nan 0.000 0.429 23 W N 0.251 121.367 121.300 -0.307 0.000 2.379 23 W HA -0.070 4.590 4.660 -0.000 0.000 0.307 23 W C 1.957 178.464 176.519 -0.020 0.000 1.200 23 W CA 1.766 58.975 57.345 -0.227 0.000 1.297 23 W CB -0.354 28.904 29.460 -0.338 0.000 1.140 23 W HN 0.168 nan 8.180 nan 0.000 0.507 24 A N -0.354 122.620 122.820 0.256 0.000 2.172 24 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 24 A C 1.853 179.442 177.584 0.008 0.000 1.154 24 A CA 1.844 53.959 52.037 0.130 0.000 0.701 24 A CB -0.714 18.433 19.000 0.246 0.000 0.789 24 A HN 0.302 nan 8.150 nan 0.000 0.465 25 S N -0.948 114.736 115.700 -0.027 0.000 2.412 25 S HA -0.057 4.413 4.470 -0.000 0.000 0.223 25 S C 1.987 176.535 174.600 -0.087 0.000 1.048 25 S CA 1.355 59.531 58.200 -0.041 0.000 0.954 25 S CB -0.252 62.934 63.200 -0.023 0.000 0.840 25 S HN 0.654 nan 8.310 nan 0.000 0.503 26 T N 1.598 116.080 114.554 -0.120 0.000 2.867 26 T HA 0.026 4.376 4.350 -0.000 0.000 0.268 26 T C 1.181 175.766 174.700 -0.191 0.000 1.057 26 T CA 0.658 62.675 62.100 -0.138 0.000 1.136 26 T CB -0.386 68.405 68.868 -0.128 0.000 0.874 26 T HN 0.415 nan 8.240 nan 0.000 0.466 27 F N 2.430 122.093 119.950 -0.479 0.000 2.772 27 F HA 0.338 4.865 4.527 -0.000 0.000 0.302 27 F C 1.341 176.958 175.800 -0.305 0.000 1.225 27 F CA -0.133 57.555 58.000 -0.520 0.000 1.429 27 F CB -1.003 37.404 39.000 -0.988 0.000 1.104 27 F HN 0.289 nan 8.300 nan 0.000 0.550 42 S N -0.205 115.503 115.700 0.013 0.000 2.691 42 S HA 0.587 5.057 4.470 -0.000 0.000 0.258 42 S C 0.834 175.485 174.600 0.086 0.000 1.078 42 S CA 1.214 59.449 58.200 0.059 0.000 1.000 42 S CB 2.201 65.438 63.200 0.062 0.000 0.942 42 S HN 0.682 nan 8.310 nan 0.000 0.521 43 G N 0.067 108.852 108.800 -0.025 0.000 2.286 43 G HA2 0.458 4.418 3.960 -0.000 0.000 0.118 43 G HA3 0.458 4.418 3.960 -0.000 0.000 0.118 43 G C 0.007 174.661 174.900 -0.409 0.000 1.267 43 G CA 0.001 44.991 45.100 -0.184 0.000 1.171 43 G HN 1.885 nan 8.290 nan 0.000 0.465 44 G N -1.376 107.227 108.800 -0.328 0.000 2.634 44 G HA2 0.532 4.492 3.960 -0.000 0.000 0.568 44 G HA3 0.532 4.492 3.960 -0.000 0.000 0.568 44 G C -1.114 173.623 174.900 -0.272 0.000 1.495 44 G CA -0.103 44.864 45.100 -0.223 0.000 0.903 44 G HN 1.190 nan 8.290 nan 0.000 0.646 45 F N 0.286 120.295 119.950 0.099 0.000 2.594 45 F HA 0.841 5.368 4.527 -0.000 0.000 0.335 45 F C -0.007 176.004 175.800 0.350 0.000 1.058 45 F CA -0.937 57.195 58.000 0.220 0.000 0.981 45 F CB 2.167 41.287 39.000 0.201 0.000 1.289 45 F HN 0.601 nan 8.300 nan 0.000 0.490 46 Y N 0.007 120.543 120.300 0.393 0.000 2.346 46 Y HA 0.533 5.083 4.550 -0.000 0.000 0.332 46 Y C 0.054 176.057 175.900 0.171 0.000 0.985 46 Y CA -0.710 57.523 58.100 0.221 0.000 1.112 46 Y CB 1.804 40.348 38.460 0.141 0.000 1.170 46 Y HN 0.756 nan 8.280 nan 0.000 0.447 47 G N 3.163 111.714 108.800 -0.416 0.000 2.392 47 G HA2 0.380 4.340 3.960 -0.000 0.000 0.215 47 G HA3 0.380 4.340 3.960 -0.000 0.000 0.215 47 G C 0.127 174.971 174.900 -0.093 0.000 1.097 47 G CA -0.032 44.905 45.100 -0.273 0.000 0.840 47 G HN 2.027 nan 8.290 nan 0.000 0.492 48 G N -1.670 107.078 108.800 -0.086 0.000 2.408 48 G HA2 0.410 4.370 3.960 -0.000 0.000 0.682 48 G HA3 0.410 4.370 3.960 -0.000 0.000 0.682 48 G C 0.511 175.416 174.900 0.008 0.000 1.303 48 G CA 0.262 45.336 45.100 -0.043 0.000 0.966 48 G HN 1.311 nan 8.290 nan 0.000 0.560 49 S N -0.770 114.918 115.700 -0.021 0.000 2.506 49 S HA 0.266 4.736 4.470 -0.000 0.000 0.219 49 S C 1.751 176.301 174.600 -0.083 0.000 1.031 49 S CA 0.742 58.955 58.200 0.022 0.000 0.911 49 S CB 0.195 63.415 63.200 0.033 0.000 0.812 49 S HN 0.492 nan 8.310 nan 0.000 0.497 50 L N 1.370 122.449 121.223 -0.239 0.000 2.966 50 L HA 0.375 4.715 4.340 -0.000 0.000 0.262 50 L C 0.467 176.861 176.870 -0.794 0.000 1.165 50 L CA -0.145 54.442 54.840 -0.421 0.000 0.978 50 L CB 0.623 42.592 42.059 -0.151 0.000 1.337 50 L HN 0.248 nan 8.230 nan 0.000 0.563 51 S N -1.171 114.117 115.700 -0.687 0.000 2.656 51 S HA 0.935 5.405 4.470 -0.000 0.000 0.273 51 S C -0.471 174.111 174.600 -0.030 0.000 1.168 51 S CA -0.097 57.836 58.200 -0.445 0.000 0.817 51 S CB 2.599 65.686 63.200 -0.188 0.000 1.146 51 S HN 0.143 nan 8.310 nan 0.000 0.475 52 G N 0.243 109.167 108.800 0.207 0.000 2.343 52 G HA2 0.377 4.337 3.960 -0.000 0.000 0.289 52 G HA3 0.377 4.337 3.960 -0.000 0.000 0.289 52 G C 0.255 175.328 174.900 0.289 0.000 1.295 52 G CA 0.302 45.568 45.100 0.277 0.000 0.869 52 G HN 1.769 nan 8.290 nan 0.000 0.522 53 S N -1.325 114.549 115.700 0.290 0.000 2.501 53 S HA 0.302 4.772 4.470 -0.000 0.000 0.220 53 S C 0.725 175.452 174.600 0.212 0.000 0.997 53 S CA 0.977 59.314 58.200 0.228 0.000 0.919 53 S CB 0.095 63.429 63.200 0.225 0.000 0.778 53 S HN 0.646 nan 8.310 nan 0.000 0.523 54 Q N -0.599 119.366 119.800 0.275 0.000 2.451 54 Q HA 0.581 4.921 4.340 -0.000 0.000 0.281 54 Q C -2.077 173.992 176.000 0.114 0.000 1.099 54 Q CA -0.913 54.995 55.803 0.174 0.000 0.806 54 Q CB 2.246 31.067 28.738 0.138 0.000 1.419 54 Q HN 0.452 nan 8.270 nan 0.000 0.427 55 Y N 0.164 120.340 120.300 -0.207 0.000 2.421 55 Y HA 0.733 5.283 4.550 -0.000 0.000 0.339 55 Y C -1.757 173.859 175.900 -0.474 0.000 0.996 55 Y CA -0.513 57.273 58.100 -0.523 0.000 1.046 55 Y CB 1.500 39.545 38.460 -0.692 0.000 1.226 55 Y HN 0.765 nan 8.280 nan 0.000 0.445 56 A N 6.443 128.534 122.820 -1.215 0.000 2.479 56 A HA 0.910 5.230 4.320 -0.000 0.000 0.296 56 A C -1.897 174.944 177.584 -1.239 0.000 1.121 56 A CA -0.815 50.546 52.037 -1.128 0.000 0.743 56 A CB 1.667 20.107 19.000 -0.933 0.000 1.323 56 A HN 0.924 nan 8.150 nan 0.000 0.415 57 I N -0.641 119.359 120.570 -0.950 0.000 3.021 57 I HA 0.558 4.728 4.170 -0.000 0.000 0.305 57 I C -1.129 174.821 176.117 -0.277 0.000 1.434 57 I CA -0.132 60.814 61.300 -0.591 0.000 0.969 57 I CB 2.188 39.894 38.000 -0.490 0.000 1.328 57 I HN 0.636 nan 8.210 nan 0.000 0.486 58 S N 1.927 117.580 115.700 -0.079 0.000 2.570 58 S HA 0.424 4.894 4.470 -0.000 0.000 0.286 58 S C -0.992 173.640 174.600 0.054 0.000 1.099 58 S CA -0.391 57.836 58.200 0.045 0.000 0.913 58 S CB 1.952 65.118 63.200 -0.056 0.000 1.085 58 S HN 0.600 nan 8.310 nan 0.000 0.480 59 S N 1.268 116.940 115.700 -0.047 0.000 2.510 59 S HA 0.130 4.600 4.470 -0.000 0.000 0.279 59 S C 1.415 175.811 174.600 -0.340 0.000 1.284 59 S CA -0.118 57.745 58.200 -0.562 0.000 1.059 59 S CB 0.171 63.022 63.200 -0.583 0.000 0.901 59 S HN 0.820 nan 8.310 nan 0.000 0.491 60 T N 2.909 117.244 114.554 -0.364 0.000 3.160 60 T HA 0.149 4.499 4.350 -0.000 0.000 0.257 60 T C 1.547 176.124 174.700 -0.205 0.000 1.147 60 T CA 0.489 62.455 62.100 -0.222 0.000 1.064 60 T CB -0.110 68.648 68.868 -0.183 0.000 0.949 60 T HN 0.591 nan 8.240 nan 0.000 0.526 61 A N 3.027 125.687 122.820 -0.267 0.000 1.911 61 A HA 0.115 4.435 4.320 -0.000 0.000 0.212 61 A C 2.053 179.546 177.584 -0.152 0.000 1.189 61 A CA 1.056 52.969 52.037 -0.206 0.000 0.639 61 A CB -0.256 18.597 19.000 -0.246 0.000 0.839 61 A HN 0.672 nan 8.150 nan 0.000 0.449 62 N N -3.565 115.042 118.700 -0.156 0.000 2.166 62 N HA 0.208 4.948 4.740 -0.000 0.000 0.213 62 N C 0.091 175.552 175.510 -0.081 0.000 1.222 62 N CA 0.534 53.523 53.050 -0.102 0.000 0.900 62 N CB 0.412 38.845 38.487 -0.089 0.000 1.055 62 N HN 0.103 nan 8.380 nan 0.000 0.515 63 Q N -1.272 118.469 119.800 -0.098 0.000 2.489 63 Q HA -0.133 4.207 4.340 -0.000 0.000 0.259 63 Q C 0.397 176.372 176.000 -0.042 0.000 0.934 63 Q CA 1.106 56.867 55.803 -0.071 0.000 1.131 63 Q CB -1.993 26.712 28.738 -0.056 0.000 1.472 63 Q HN 0.472 nan 8.270 nan 0.000 0.560 64 V N -3.366 116.529 119.914 -0.033 0.000 3.161 64 V HA 0.187 4.307 4.120 -0.000 0.000 0.228 64 V C 0.344 176.465 176.094 0.045 0.000 1.415 64 V CA 0.950 63.251 62.300 0.003 0.000 1.285 64 V CB 1.127 32.952 31.823 0.004 0.000 1.100 64 V HN 0.201 nan 8.190 nan 0.000 0.478 65 T N 3.643 118.223 114.554 0.042 0.000 2.765 65 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 65 T C -0.008 174.848 174.700 0.259 0.000 0.946 65 T CA 0.948 63.114 62.100 0.110 0.000 1.185 65 T CB 0.281 69.141 68.868 -0.014 0.000 0.887 65 T HN 0.858 nan 8.240 nan 0.000 0.532 66 A N 3.555 126.551 122.820 0.292 0.000 2.437 66 A HA 0.974 5.294 4.320 -0.000 0.000 0.292 66 A C -0.978 176.828 177.584 0.371 0.000 1.173 66 A CA -0.956 51.219 52.037 0.231 0.000 0.785 66 A CB 1.447 20.482 19.000 0.057 0.000 1.351 66 A HN 0.790 nan 8.150 nan 0.000 0.431 67 F N -1.378 118.571 119.950 -0.002 0.000 2.668 67 F HA 0.756 5.283 4.527 0.000 0.000 0.309 67 F C -1.778 173.828 175.800 -0.324 0.000 1.117 67 F CA -1.301 56.515 58.000 -0.306 0.000 0.951 67 F CB 1.315 39.949 39.000 -0.610 0.000 1.323 67 F HN 0.376 nan 8.300 nan 0.000 0.451 68 V N 2.740 122.631 119.914 -0.039 0.000 2.532 68 V HA 0.761 4.881 4.120 -0.000 0.000 0.294 68 V C -0.209 175.915 176.094 0.050 0.000 1.036 68 V CA -0.535 61.698 62.300 -0.112 0.000 0.876 68 V CB 0.979 32.730 31.823 -0.120 0.000 1.012 68 V HN 1.233 nan 8.190 nan 0.000 0.432 69 A N 3.469 126.378 122.820 0.149 0.000 2.310 69 A HA 0.912 5.232 4.320 -0.000 0.000 0.299 69 A C 0.468 178.097 177.584 0.074 0.000 1.147 69 A CA 0.210 52.328 52.037 0.135 0.000 0.818 69 A CB 1.108 20.246 19.000 0.230 0.000 1.096 69 A HN 1.123 nan 8.150 nan 0.000 0.495 70 G N -0.630 108.202 108.800 0.054 0.000 2.533 70 G HA2 0.784 4.744 3.960 -0.000 0.000 0.304 70 G HA3 0.784 4.744 3.960 -0.000 0.000 0.304 70 G C 0.076 175.013 174.900 0.061 0.000 1.263 70 G CA -0.022 45.111 45.100 0.054 0.000 0.964 70 G HN 2.037 nan 8.290 nan 0.000 0.479 71 G N 0.322 109.165 108.800 0.072 0.000 2.217 71 G HA2 0.160 4.120 3.960 -0.000 0.000 0.126 71 G HA3 0.160 4.120 3.960 -0.000 0.000 0.126 71 G C -1.266 173.683 174.900 0.081 0.000 1.293 71 G CA -0.119 45.021 45.100 0.067 0.000 1.219 71 G HN 1.166 nan 8.290 nan 0.000 0.477 72 N N 0.912 119.652 118.700 0.067 0.000 2.573 72 N HA 0.645 5.385 4.740 -0.000 0.000 0.262 72 N C -0.803 174.728 175.510 0.035 0.000 1.029 72 N CA -0.352 52.733 53.050 0.057 0.000 0.882 72 N CB 0.597 39.103 38.487 0.031 0.000 1.204 72 N HN 0.604 nan 8.380 nan 0.000 0.519 73 L N 1.261 122.538 121.223 0.089 0.000 2.341 73 L HA 0.714 5.054 4.340 -0.000 0.000 0.267 73 L C 0.323 177.206 176.870 0.021 0.000 1.009 73 L CA -0.865 54.027 54.840 0.087 0.000 0.819 73 L CB 2.197 44.420 42.059 0.273 0.000 1.323 73 L HN 0.517 nan 8.230 nan 0.000 0.425 74 T N -2.014 112.437 114.554 -0.172 0.000 2.916 74 T HA 0.506 4.856 4.350 -0.000 0.000 0.305 74 T C -1.458 173.244 174.700 0.003 0.000 1.119 74 T CA -0.662 61.315 62.100 -0.204 0.000 1.008 74 T CB 1.766 70.458 68.868 -0.292 0.000 1.129 74 T HN 0.404 nan 8.240 nan 0.000 0.480 75 Y N 1.768 122.003 120.300 -0.108 0.000 2.377 75 Y HA 0.496 5.046 4.550 -0.000 0.000 0.339 75 Y C 1.592 177.511 175.900 0.032 0.000 1.011 75 Y CA -0.447 57.683 58.100 0.049 0.000 1.093 75 Y CB 2.235 40.728 38.460 0.055 0.000 1.201 75 Y HN 0.971 nan 8.280 nan 0.000 0.455 76 T N 3.253 117.549 114.554 -0.430 0.000 2.942 76 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 76 T C 1.358 175.683 174.700 -0.625 0.000 1.062 76 T CA 0.985 62.834 62.100 -0.419 0.000 1.139 76 T CB -0.151 68.496 68.868 -0.369 0.000 0.883 76 T HN 0.740 nan 8.240 nan 0.000 0.468 77 L N 0.229 120.736 121.223 -1.193 0.000 5.712 77 L HA -0.296 4.044 4.340 -0.000 0.000 0.053 77 L C 1.135 177.372 176.870 -1.056 0.000 2.787 77 L CA 2.265 56.477 54.840 -1.047 0.000 1.527 77 L CB -1.448 40.282 42.059 -0.548 0.000 2.908 77 L HN 0.339 nan 8.230 nan 0.000 0.994 78 F N 0.007 119.726 119.950 -0.385 0.000 2.765 78 F HA 0.218 4.745 4.527 -0.000 0.000 0.302 78 F C 1.236 176.896 175.800 -0.235 0.000 1.111 78 F CA 0.245 58.065 58.000 -0.300 0.000 1.359 78 F CB -0.208 38.703 39.000 -0.149 0.000 1.097 78 F HN 0.379 nan 8.300 nan 0.000 0.577 79 N N 1.539 120.161 118.700 -0.129 0.000 2.482 79 N HA -0.050 4.690 4.740 -0.000 0.000 0.260 79 N C -0.219 175.189 175.510 -0.171 0.000 1.236 79 N CA 0.058 53.035 53.050 -0.121 0.000 0.938 79 N CB 0.453 38.867 38.487 -0.121 0.000 1.128 79 N HN 0.011 nan 8.380 nan 0.000 0.448 80 E N 1.980 122.097 120.200 -0.139 0.000 2.316 80 E HA 0.261 4.611 4.350 -0.000 0.000 0.275 80 E C -2.328 174.144 176.600 -0.213 0.000 1.029 80 E CA -1.471 54.835 56.400 -0.157 0.000 0.871 80 E CB 0.561 30.192 29.700 -0.115 0.000 1.022 80 E HN 0.411 nan 8.360 nan 0.000 0.418 81 P HA 0.208 nan 4.420 nan 0.000 0.293 81 P C -1.104 176.027 177.300 -0.283 0.000 1.300 81 P CA -0.399 62.551 63.100 -0.249 0.000 0.792 81 P CB 1.231 32.753 31.700 -0.297 0.000 0.925 82 A N 3.704 126.395 122.820 -0.216 0.000 2.603 82 A HA -0.063 4.258 4.320 -0.000 0.000 0.235 82 A C 0.515 177.983 177.584 -0.192 0.000 1.035 82 A CA 0.448 52.335 52.037 -0.249 0.000 0.755 82 A CB -0.987 17.982 19.000 -0.053 0.000 0.954 82 A HN 0.793 nan 8.150 nan 0.000 0.511 83 H N 0.007 118.923 119.070 -0.257 0.000 2.677 83 H HA -0.127 4.429 4.556 -0.000 0.000 0.321 83 H C -0.172 175.260 175.328 0.174 0.000 1.171 83 H CA 1.268 57.266 56.048 -0.082 0.000 1.139 83 H CB -2.120 27.755 29.762 0.188 0.000 1.515 83 H HN 0.659 nan 8.280 nan 0.000 0.423 84 T N 1.556 116.087 114.554 -0.038 0.000 2.807 84 T HA 0.443 4.793 4.350 -0.000 0.000 0.279 84 T C 0.203 175.117 174.700 0.356 0.000 0.993 84 T CA -0.743 61.356 62.100 -0.001 0.000 0.970 84 T CB 1.986 70.684 68.868 -0.283 0.000 0.950 84 T HN 0.210 nan 8.240 nan 0.000 0.441 85 L N 6.187 127.754 121.223 0.572 0.000 2.265 85 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 85 L C -0.933 176.194 176.870 0.429 0.000 1.033 85 L CA -0.460 54.702 54.840 0.538 0.000 0.814 85 L CB -0.196 42.108 42.059 0.408 0.000 1.203 85 L HN 0.721 nan 8.230 nan 0.000 0.423 86 Y N 3.429 123.826 120.300 0.162 0.000 2.633 86 Y HA 1.012 5.562 4.550 -0.000 0.000 0.339 86 Y C 0.288 176.251 175.900 0.105 0.000 1.045 86 Y CA -0.367 57.795 58.100 0.104 0.000 1.098 86 Y CB 1.486 39.972 38.460 0.043 0.000 1.296 86 Y HN 0.895 nan 8.280 nan 0.000 0.494 87 G N 1.147 109.966 108.800 0.032 0.000 2.255 87 G HA2 0.215 4.175 3.960 -0.000 0.000 0.216 87 G HA3 0.215 4.175 3.960 -0.000 0.000 0.216 87 G C -2.022 172.901 174.900 0.039 0.000 1.307 87 G CA -1.048 44.018 45.100 -0.058 0.000 1.162 87 G HN 0.748 nan 8.290 nan 0.000 0.494 88 Q N -0.062 119.755 119.800 0.028 0.000 2.333 88 Q HA 0.752 5.092 4.340 -0.000 0.000 0.268 88 Q C -0.287 175.743 176.000 0.049 0.000 1.007 88 Q CA -0.359 55.471 55.803 0.046 0.000 0.810 88 Q CB 2.453 31.218 28.738 0.044 0.000 1.264 88 Q HN 0.603 nan 8.270 nan 0.000 0.452 89 L N 2.587 123.841 121.223 0.051 0.000 2.307 89 L HA 0.404 4.744 4.340 -0.000 0.000 0.282 89 L C -0.602 176.295 176.870 0.045 0.000 1.051 89 L CA 0.051 54.918 54.840 0.046 0.000 0.804 89 L CB 1.233 43.312 42.059 0.034 0.000 1.197 89 L HN 0.788 nan 8.230 nan 0.000 0.431 90 D N 0.518 120.943 120.400 0.042 0.000 3.028 90 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 90 D C 0.476 176.794 176.300 0.031 0.000 1.489 90 D CA 0.160 54.184 54.000 0.040 0.000 1.452 90 D CB -0.164 40.659 40.800 0.038 0.000 1.052 90 D HN 0.523 nan 8.370 nan 0.000 0.221 91 S N 0.192 115.907 115.700 0.025 0.000 2.634 91 S HA 0.479 4.949 4.470 -0.000 0.000 0.261 91 S C -0.208 174.408 174.600 0.027 0.000 1.271 91 S CA -0.334 57.880 58.200 0.024 0.000 0.985 91 S CB 1.187 64.392 63.200 0.008 0.000 0.968 91 S HN 0.206 nan 8.310 nan 0.000 0.568 92 L N 1.221 122.469 121.223 0.043 0.000 2.722 92 L HA 0.386 4.726 4.340 -0.000 0.000 0.244 92 L C -0.513 176.355 176.870 -0.002 0.000 1.023 92 L CA 0.305 55.140 54.840 -0.009 0.000 0.988 92 L CB 1.163 43.222 42.059 0.000 0.000 1.245 92 L HN 0.830 nan 8.230 nan 0.000 0.508 93 S N 2.672 118.308 115.700 -0.107 0.000 2.475 93 S HA 0.782 5.252 4.470 -0.000 0.000 0.281 93 S C -0.513 173.953 174.600 -0.223 0.000 1.198 93 S CA -0.106 58.051 58.200 -0.071 0.000 1.063 93 S CB 0.274 63.449 63.200 -0.042 0.000 0.972 93 S HN 0.297 nan 8.310 nan 0.000 0.486 94 F N 2.330 122.254 119.950 -0.043 0.000 2.541 94 F HA 0.881 5.408 4.527 0.000 0.000 0.331 94 F C 1.129 176.979 175.800 0.083 0.000 1.057 94 F CA 0.262 58.254 58.000 -0.013 0.000 0.975 94 F CB 1.885 40.741 39.000 -0.240 0.000 1.246 94 F HN 0.835 nan 8.300 nan 0.000 0.484 95 G N 0.772 109.844 108.800 0.455 0.000 2.302 95 G HA2 0.175 4.135 3.960 -0.000 0.000 0.276 95 G HA3 0.175 4.135 3.960 -0.000 0.000 0.276 95 G C -2.336 172.739 174.900 0.292 0.000 1.316 95 G CA -1.081 44.217 45.100 0.330 0.000 0.988 95 G HN 0.449 nan 8.290 nan 0.000 0.479 96 D N 0.463 120.975 120.400 0.186 0.000 2.192 96 D HA 0.669 5.309 4.640 -0.000 0.000 0.246 96 D C 0.705 177.057 176.300 0.086 0.000 1.042 96 D CA 1.393 55.472 54.000 0.133 0.000 0.847 96 D CB 1.259 42.121 40.800 0.105 0.000 1.186 96 D HN 1.849 nan 8.370 nan 0.000 0.461 97 G N 0.323 109.161 108.800 0.064 0.000 2.733 97 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 97 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 97 G C -1.149 173.765 174.900 0.025 0.000 1.373 97 G CA -0.747 44.374 45.100 0.036 0.000 0.838 97 G HN 0.459 nan 8.290 nan 0.000 0.588 98 L N 0.147 121.379 121.223 0.014 0.000 2.327 98 L HA 0.912 5.252 4.340 -0.000 0.000 0.258 98 L C 0.294 177.193 176.870 0.049 0.000 1.024 98 L CA -0.741 54.110 54.840 0.018 0.000 0.825 98 L CB 2.550 44.595 42.059 -0.023 0.000 1.386 98 L HN 1.099 nan 8.230 nan 0.000 0.417 99 S N 0.056 115.808 115.700 0.087 0.000 2.548 99 S HA 0.737 5.207 4.470 -0.000 0.000 0.278 99 S C -0.470 174.163 174.600 0.054 0.000 1.150 99 S CA 0.321 58.558 58.200 0.063 0.000 0.907 99 S CB 1.392 64.606 63.200 0.022 0.000 1.108 99 S HN 1.321 nan 8.310 nan 0.000 0.459 100 G N 2.579 111.376 108.800 -0.005 0.000 2.568 100 G HA2 0.370 4.330 3.960 -0.000 0.000 0.222 100 G HA3 0.370 4.330 3.960 -0.000 0.000 0.222 100 G C 0.904 175.588 174.900 -0.360 0.000 1.321 100 G CA 0.859 45.880 45.100 -0.132 0.000 0.893 100 G HN 2.403 nan 8.290 nan 0.000 0.569 101 G N -2.026 106.378 108.800 -0.658 0.000 2.179 101 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.220 101 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.220 101 G C 0.536 175.245 174.900 -0.319 0.000 0.990 101 G CA 1.193 45.549 45.100 -1.240 0.000 0.646 101 G HN 1.133 nan 8.290 nan 0.000 0.517 102 D N -0.362 119.966 120.400 -0.120 0.000 3.032 102 D HA 0.187 4.827 4.640 -0.000 0.000 0.280 102 D C 2.259 178.571 176.300 0.021 0.000 1.381 102 D CA 1.535 55.515 54.000 -0.035 0.000 1.068 102 D CB -0.537 40.247 40.800 -0.027 0.000 1.148 102 D HN 0.147 nan 8.370 nan 0.000 0.401 103 T N 0.686 115.258 114.554 0.030 0.000 2.901 103 T HA 0.078 4.428 4.350 -0.000 0.000 0.252 103 T C 0.997 175.770 174.700 0.122 0.000 1.035 103 T CA 0.554 62.683 62.100 0.049 0.000 1.142 103 T CB 0.124 69.001 68.868 0.015 0.000 0.869 103 T HN 0.171 nan 8.240 nan 0.000 0.442 104 S N 1.257 116.995 115.700 0.063 0.000 2.664 104 S HA 0.633 5.103 4.470 -0.000 0.000 0.304 104 S C -3.050 171.382 174.600 -0.278 0.000 1.099 104 S CA -1.860 56.330 58.200 -0.017 0.000 1.003 104 S CB 1.503 64.665 63.200 -0.064 0.000 1.092 104 S HN -0.068 nan 8.310 nan 0.000 0.525 105 P HA 0.115 nan 4.420 nan 0.000 0.268 105 P C -0.765 176.204 177.300 -0.552 0.000 1.208 105 P CA -0.008 62.439 63.100 -1.089 0.000 0.777 105 P CB 0.014 31.323 31.700 -0.653 0.000 0.875 106 Y N 0.289 120.349 120.300 -0.400 0.000 2.578 106 Y HA 0.244 4.794 4.550 -0.000 0.000 0.339 106 Y C 1.473 177.266 175.900 -0.179 0.000 1.231 106 Y CA 1.161 59.137 58.100 -0.207 0.000 1.461 106 Y CB 0.471 38.826 38.460 -0.176 0.000 1.323 106 Y HN 0.285 nan 8.280 nan 0.000 0.590 107 S N 2.635 118.365 115.700 0.051 0.000 2.618 107 S HA 0.642 5.112 4.470 -0.000 0.000 0.277 107 S C -1.350 173.255 174.600 0.009 0.000 1.138 107 S CA -0.842 57.356 58.200 -0.003 0.000 0.844 107 S CB 0.775 63.958 63.200 -0.028 0.000 1.127 107 S HN 0.471 nan 8.310 nan 0.000 0.474 108 I N 3.568 124.139 120.570 0.001 0.000 2.336 108 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 108 I C 1.140 177.270 176.117 0.021 0.000 0.991 108 I CA -0.651 60.659 61.300 0.017 0.000 1.227 108 I CB 1.635 39.653 38.000 0.029 0.000 1.366 108 I HN 0.677 nan 8.210 nan 0.000 0.466 109 Q N 3.918 123.735 119.800 0.028 0.000 2.119 109 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 109 Q C 0.431 176.450 176.000 0.032 0.000 0.972 109 Q CA 1.289 57.107 55.803 0.025 0.000 0.847 109 Q CB 0.321 29.074 28.738 0.025 0.000 0.903 109 Q HN 0.583 nan 8.270 nan 0.000 0.433 110 V N 2.261 122.205 119.914 0.050 0.000 2.384 110 V HA 0.234 4.354 4.120 -0.000 0.000 0.257 110 V C -2.401 173.743 176.094 0.084 0.000 0.969 110 V CA -1.509 60.828 62.300 0.062 0.000 0.910 110 V CB 0.968 32.834 31.823 0.071 0.000 1.150 110 V HN 0.009 nan 8.190 nan 0.000 0.481 111 P HA 0.150 nan 4.420 nan 0.000 0.264 111 P C -0.041 177.303 177.300 0.072 0.000 1.183 111 P CA 0.517 63.649 63.100 0.054 0.000 0.763 111 P CB 1.152 32.858 31.700 0.011 0.000 0.807 112 D N 0.762 121.193 120.400 0.052 0.000 2.626 112 D HA 0.140 4.780 4.640 -0.000 0.000 0.274 112 D C 0.181 176.293 176.300 -0.313 0.000 1.045 112 D CA 0.872 54.856 54.000 -0.027 0.000 0.925 112 D CB 0.523 41.360 40.800 0.063 0.000 1.260 112 D HN 0.077 nan 8.370 nan 0.000 0.490 113 V N -0.414 119.324 119.914 -0.292 0.000 3.188 113 V HA 0.605 4.725 4.120 -0.000 0.000 0.305 113 V C -1.183 174.804 176.094 -0.177 0.000 1.232 113 V CA -0.772 61.268 62.300 -0.434 0.000 1.043 113 V CB 2.446 33.813 31.823 -0.761 0.000 1.068 113 V HN 0.005 nan 8.190 nan 0.000 0.439 114 S N 1.372 116.928 115.700 -0.240 0.000 2.689 114 S HA 0.451 4.921 4.470 -0.000 0.000 0.151 114 S C -0.786 173.714 174.600 -0.166 0.000 1.155 114 S CA -0.488 57.645 58.200 -0.111 0.000 1.144 114 S CB -0.040 63.098 63.200 -0.104 0.000 1.526 114 S HN 0.416 nan 8.310 nan 0.000 0.419 115 F N 1.816 121.724 119.950 -0.071 0.000 2.539 115 F HA 0.551 5.078 4.527 -0.000 0.000 0.340 115 F C 1.454 177.140 175.800 -0.190 0.000 1.185 115 F CA 0.769 58.671 58.000 -0.164 0.000 1.333 115 F CB 0.476 39.408 39.000 -0.112 0.000 1.152 115 F HN 0.593 nan 8.300 nan 0.000 0.602 116 G N -1.002 107.723 108.800 -0.126 0.000 2.692 116 G HA2 0.468 4.428 3.960 -0.000 0.000 0.291 116 G HA3 0.468 4.428 3.960 -0.000 0.000 0.291 116 G C -0.080 174.723 174.900 -0.161 0.000 1.423 116 G CA -0.393 44.636 45.100 -0.118 0.000 0.843 116 G HN 1.107 nan 8.290 nan 0.000 0.486 117 G N -0.915 107.861 108.800 -0.041 0.000 2.393 117 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.299 117 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.299 117 G C 0.801 175.775 174.900 0.125 0.000 0.990 117 G CA 0.621 45.743 45.100 0.037 0.000 1.118 117 G HN 0.810 nan 8.290 nan 0.000 0.513 118 L N 0.065 121.353 121.223 0.109 0.000 2.478 118 L HA 0.193 4.533 4.340 -0.000 0.000 0.223 118 L C 1.668 178.630 176.870 0.154 0.000 1.140 118 L CA 0.887 55.835 54.840 0.180 0.000 0.842 118 L CB -0.767 41.350 42.059 0.097 0.000 0.953 118 L HN 0.623 nan 8.230 nan 0.000 0.452 119 N N -0.057 118.713 118.700 0.117 0.000 2.707 119 N HA -0.251 4.489 4.740 -0.000 0.000 0.253 119 N C -0.529 175.028 175.510 0.078 0.000 0.998 119 N CA 0.483 53.590 53.050 0.095 0.000 0.751 119 N CB -0.875 37.676 38.487 0.106 0.000 0.920 119 N HN 0.272 nan 8.380 nan 0.000 0.539 120 L N -0.358 120.906 121.223 0.068 0.000 2.331 120 L HA 0.649 4.989 4.340 -0.000 0.000 0.275 120 L C 0.303 177.207 176.870 0.058 0.000 1.022 120 L CA -0.628 54.247 54.840 0.058 0.000 0.812 120 L CB 1.852 43.939 42.059 0.047 0.000 1.257 120 L HN 0.218 nan 8.230 nan 0.000 0.435 121 S N 1.141 116.877 115.700 0.060 0.000 2.543 121 S HA 0.667 5.137 4.470 -0.000 0.000 0.273 121 S C -1.322 173.326 174.600 0.080 0.000 1.152 121 S CA -0.458 57.783 58.200 0.069 0.000 0.910 121 S CB 1.794 65.032 63.200 0.063 0.000 1.105 121 S HN 0.552 nan 8.310 nan 0.000 0.465 122 S N 2.522 118.285 115.700 0.106 0.000 2.632 122 S HA 0.784 5.254 4.470 -0.000 0.000 0.289 122 S C -1.603 173.091 174.600 0.158 0.000 1.115 122 S CA -0.658 57.614 58.200 0.119 0.000 0.889 122 S CB 1.298 64.581 63.200 0.138 0.000 1.116 122 S HN 0.631 nan 8.310 nan 0.000 0.486 123 L N 1.899 123.189 121.223 0.111 0.000 2.334 123 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 123 L C 1.632 178.479 176.870 -0.038 0.000 1.036 123 L CA -0.024 54.867 54.840 0.085 0.000 0.807 123 L CB 1.162 43.232 42.059 0.019 0.000 1.231 123 L HN 0.856 nan 8.230 nan 0.000 0.438 124 Q N 2.202 121.826 119.800 -0.293 0.000 2.112 124 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 124 Q C 1.641 177.401 176.000 -0.400 0.000 0.987 124 Q CA 2.290 57.596 55.803 -0.829 0.000 0.858 124 Q CB 0.124 28.163 28.738 -1.165 0.000 0.905 124 Q HN 0.874 nan 8.270 nan 0.000 0.420 125 A N 0.035 122.708 122.820 -0.245 0.000 2.125 125 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 125 A C 1.667 179.166 177.584 -0.140 0.000 1.156 125 A CA 1.341 53.276 52.037 -0.171 0.000 0.671 125 A CB -0.280 18.653 19.000 -0.111 0.000 0.794 125 A HN 0.524 nan 8.150 nan 0.000 0.459 126 Q N -1.232 118.494 119.800 -0.124 0.000 2.424 126 Q HA 0.277 4.617 4.340 -0.000 0.000 0.204 126 Q C 1.445 177.370 176.000 -0.125 0.000 0.933 126 Q CA 0.191 55.943 55.803 -0.084 0.000 0.929 126 Q CB -0.046 28.675 28.738 -0.027 0.000 1.037 126 Q HN 0.766 nan 8.270 nan 0.000 0.511 127 G N 1.407 110.077 108.800 -0.216 0.000 2.596 127 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.295 127 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.295 127 G C 0.228 174.893 174.900 -0.391 0.000 1.240 127 G CA 0.392 45.272 45.100 -0.365 0.000 0.985 127 G HN 0.467 nan 8.290 nan 0.000 0.555 128 H N 1.405 120.322 119.070 -0.256 0.000 2.555 128 H HA 0.090 4.646 4.556 -0.000 0.000 0.269 128 H C 1.754 177.126 175.328 0.073 0.000 0.988 128 H CA 1.251 57.171 56.048 -0.214 0.000 1.178 128 H CB 0.137 29.865 29.762 -0.056 0.000 1.373 128 H HN 0.451 nan 8.280 nan 0.000 0.588 129 D N 0.420 120.886 120.400 0.109 0.000 2.350 129 D HA 0.041 4.681 4.640 -0.000 0.000 0.213 129 D C 1.353 177.714 176.300 0.101 0.000 1.031 129 D CA 0.090 54.156 54.000 0.110 0.000 0.861 129 D CB 0.398 41.235 40.800 0.061 0.000 0.926 129 D HN 0.248 nan 8.370 nan 0.000 0.520 130 G N 0.973 109.830 108.800 0.095 0.000 2.554 130 G HA2 0.104 4.064 3.960 -0.000 0.000 0.238 130 G HA3 0.104 4.064 3.960 -0.000 0.000 0.238 130 G C 1.217 176.207 174.900 0.150 0.000 1.259 130 G CA -0.415 44.749 45.100 0.107 0.000 0.843 130 G HN 0.085 nan 8.290 nan 0.000 0.582 131 V N 2.486 122.469 119.914 0.115 0.000 2.407 131 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 131 V C 2.983 179.140 176.094 0.105 0.000 1.041 131 V CA 2.370 64.728 62.300 0.097 0.000 1.040 131 V CB -0.367 31.494 31.823 0.063 0.000 0.671 131 V HN 0.864 nan 8.190 nan 0.000 0.455 132 V N -0.824 119.162 119.914 0.119 0.000 2.453 132 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 132 V C 2.385 178.562 176.094 0.138 0.000 1.068 132 V CA 2.888 65.255 62.300 0.111 0.000 1.070 132 V CB -1.555 30.343 31.823 0.125 0.000 0.664 132 V HN 0.828 nan 8.190 nan 0.000 0.461 133 H N 0.195 119.326 119.070 0.102 0.000 2.329 133 H HA 0.033 4.589 4.556 -0.000 0.000 0.306 133 H C 2.375 177.789 175.328 0.142 0.000 1.062 133 H CA 2.028 58.155 56.048 0.132 0.000 1.364 133 H CB -0.197 29.665 29.762 0.166 0.000 1.409 133 H HN 0.440 nan 8.280 nan 0.000 0.519 134 Q N -0.224 119.662 119.800 0.143 0.000 2.197 134 Q HA -0.140 4.200 4.340 -0.000 0.000 0.207 134 Q C 2.351 178.366 176.000 0.025 0.000 0.984 134 Q CA 1.682 57.538 55.803 0.088 0.000 0.869 134 Q CB 0.064 28.876 28.738 0.124 0.000 0.906 134 Q HN 0.340 nan 8.270 nan 0.000 0.426 135 V N -0.472 119.445 119.914 0.006 0.000 2.229 135 V HA -0.242 3.878 4.120 -0.000 0.000 0.243 135 V C 2.137 178.185 176.094 -0.076 0.000 1.042 135 V CA 1.710 63.983 62.300 -0.045 0.000 1.000 135 V CB -0.474 31.314 31.823 -0.058 0.000 0.637 135 V HN 0.199 nan 8.190 nan 0.000 0.446 136 V N -1.016 118.861 119.914 -0.062 0.000 2.427 136 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 136 V C 2.226 178.338 176.094 0.029 0.000 1.051 136 V CA 2.156 64.437 62.300 -0.032 0.000 1.048 136 V CB -0.951 30.859 31.823 -0.022 0.000 0.666 136 V HN 0.620 nan 8.190 nan 0.000 0.456 137 Y N 2.281 122.467 120.300 -0.190 0.000 2.165 137 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 137 Y C 2.376 178.248 175.900 -0.046 0.000 1.155 137 Y CA 1.473 59.471 58.100 -0.169 0.000 1.164 137 Y CB -0.940 37.297 38.460 -0.372 0.000 0.978 137 Y HN 0.195 nan 8.280 nan 0.000 0.513 138 G N 0.265 109.021 108.800 -0.074 0.000 2.446 138 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 138 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 138 G C 1.781 176.646 174.900 -0.058 0.000 1.168 138 G CA 1.205 46.247 45.100 -0.096 0.000 0.771 138 G HN 0.453 nan 8.290 nan 0.000 0.551 139 L N -0.181 121.015 121.223 -0.045 0.000 2.012 139 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 139 L C 3.025 179.993 176.870 0.165 0.000 1.073 139 L CA 1.241 56.079 54.840 -0.002 0.000 0.748 139 L CB -0.386 41.435 42.059 -0.396 0.000 0.891 139 L HN 0.251 nan 8.230 nan 0.000 0.431 140 M N -1.024 118.708 119.600 0.221 0.000 2.530 140 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 140 M C 1.739 178.189 176.300 0.251 0.000 1.067 140 M CA 1.151 56.625 55.300 0.291 0.000 1.071 140 M CB -0.229 32.492 32.600 0.201 0.000 1.405 140 M HN 0.141 nan 8.290 nan 0.000 0.478 141 S N -0.983 114.772 115.700 0.092 0.000 2.505 141 S HA 0.311 4.781 4.470 -0.000 0.000 0.216 141 S C 1.313 176.006 174.600 0.155 0.000 1.018 141 S CA 0.391 58.610 58.200 0.031 0.000 0.911 141 S CB 0.782 63.879 63.200 -0.172 0.000 0.818 141 S HN 0.666 nan 8.310 nan 0.000 0.497 142 G N 2.622 111.574 108.800 0.255 0.000 2.171 142 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.238 142 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.238 142 G C -0.464 174.522 174.900 0.142 0.000 1.039 142 G CA 0.083 45.329 45.100 0.245 0.000 0.759 142 G HN 0.476 nan 8.290 nan 0.000 0.501 143 D N 0.934 121.395 120.400 0.101 0.000 2.462 143 D HA 0.395 5.035 4.640 -0.000 0.000 0.249 143 D C 1.700 178.025 176.300 0.042 0.000 1.117 143 D CA 0.273 54.304 54.000 0.053 0.000 0.900 143 D CB 0.338 41.143 40.800 0.008 0.000 1.039 143 D HN 0.206 nan 8.370 nan 0.000 0.516 144 T N -0.027 114.558 114.554 0.051 0.000 3.113 144 T HA 0.044 4.394 4.350 -0.000 0.000 0.263 144 T C 1.918 176.606 174.700 -0.020 0.000 1.143 144 T CA 0.493 62.589 62.100 -0.006 0.000 1.090 144 T CB 0.066 68.917 68.868 -0.027 0.000 0.922 144 T HN 0.308 nan 8.240 nan 0.000 0.521 145 G N 2.302 111.107 108.800 0.009 0.000 2.719 145 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 145 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 145 G C 1.880 176.779 174.900 -0.002 0.000 1.234 145 G CA 1.299 46.408 45.100 0.016 0.000 0.788 145 G HN 0.741 nan 8.290 nan 0.000 0.619 146 A N 0.044 122.860 122.820 -0.007 0.000 1.940 146 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 146 A C 2.432 179.990 177.584 -0.043 0.000 1.176 146 A CA 1.599 53.629 52.037 -0.011 0.000 0.631 146 A CB -0.403 18.598 19.000 0.003 0.000 0.814 146 A HN 0.421 nan 8.150 nan 0.000 0.446 147 L N -0.578 120.597 121.223 -0.080 0.000 1.976 147 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 147 L C 2.603 179.398 176.870 -0.127 0.000 1.071 147 L CA 2.317 57.075 54.840 -0.137 0.000 0.746 147 L CB -0.553 41.385 42.059 -0.201 0.000 0.890 147 L HN 0.511 nan 8.230 nan 0.000 0.432 148 E N -0.881 119.262 120.200 -0.095 0.000 2.097 148 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 148 E C 1.896 178.469 176.600 -0.046 0.000 1.000 148 E CA 2.072 58.436 56.400 -0.060 0.000 0.804 148 E CB -0.166 29.539 29.700 0.008 0.000 0.740 148 E HN 0.517 nan 8.360 nan 0.000 0.454 149 T N 0.483 115.018 114.554 -0.032 0.000 2.684 149 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 149 T C 1.942 176.624 174.700 -0.030 0.000 1.036 149 T CA 1.419 63.506 62.100 -0.022 0.000 1.148 149 T CB -0.260 68.603 68.868 -0.008 0.000 0.863 149 T HN 0.299 nan 8.240 nan 0.000 0.436 150 A N 0.596 123.393 122.820 -0.038 0.000 1.968 150 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 150 A C 2.291 179.846 177.584 -0.048 0.000 1.169 150 A CA 0.836 52.852 52.037 -0.035 0.000 0.638 150 A CB -0.658 18.322 19.000 -0.033 0.000 0.812 150 A HN 0.456 nan 8.150 nan 0.000 0.446 151 L N -0.350 120.828 121.223 -0.076 0.000 2.056 151 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 151 L C 2.298 179.126 176.870 -0.070 0.000 1.078 151 L CA 1.046 55.838 54.840 -0.080 0.000 0.749 151 L CB -0.520 41.463 42.059 -0.128 0.000 0.901 151 L HN 0.355 nan 8.230 nan 0.000 0.433 152 N N 0.430 119.095 118.700 -0.058 0.000 2.104 152 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 152 N C 1.780 177.264 175.510 -0.044 0.000 1.024 152 N CA 1.618 54.638 53.050 -0.049 0.000 0.853 152 N CB -0.637 37.826 38.487 -0.039 0.000 1.008 152 N HN 0.354 nan 8.380 nan 0.000 0.424 153 G N 0.452 109.229 108.800 -0.039 0.000 2.470 153 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 153 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 153 G C 1.600 176.476 174.900 -0.040 0.000 1.121 153 G CA 0.298 45.380 45.100 -0.031 0.000 0.766 153 G HN 0.303 nan 8.290 nan 0.000 0.553 154 I N -0.050 120.479 120.570 -0.067 0.000 2.480 154 I HA 0.041 4.211 4.170 -0.000 0.000 0.251 154 I C 2.311 178.366 176.117 -0.103 0.000 1.124 154 I CA 0.500 61.728 61.300 -0.121 0.000 1.444 154 I CB -0.030 37.832 38.000 -0.231 0.000 1.098 154 I HN 0.089 nan 8.210 nan 0.000 0.428 155 L N 0.105 121.270 121.223 -0.097 0.000 2.418 155 L HA -0.078 4.262 4.340 -0.000 0.000 0.218 155 L C 1.834 178.754 176.870 0.083 0.000 1.125 155 L CA 0.462 55.287 54.840 -0.025 0.000 0.835 155 L CB -0.497 41.506 42.059 -0.094 0.000 0.953 155 L HN 0.195 nan 8.230 nan 0.000 0.454 156 D N 0.640 121.052 120.400 0.020 0.000 2.309 156 D HA -0.170 4.470 4.640 -0.000 0.000 0.212 156 D C 1.272 177.566 176.300 -0.010 0.000 0.968 156 D CA 0.923 54.925 54.000 0.004 0.000 0.882 156 D CB 0.122 40.911 40.800 -0.018 0.000 0.918 156 D HN 0.232 nan 8.370 nan 0.000 0.503 157 D N -1.255 119.131 120.400 -0.023 0.000 2.355 157 D HA -0.063 4.577 4.640 -0.000 0.000 0.218 157 D C 0.326 176.413 176.300 -0.355 0.000 1.004 157 D CA 0.436 54.321 54.000 -0.192 0.000 0.880 157 D CB -0.027 40.604 40.800 -0.281 0.000 0.911 157 D HN 0.418 nan 8.370 nan 0.000 0.528 158 Y N -0.912 119.341 120.300 -0.079 0.000 2.682 158 Y HA 0.366 4.916 4.550 -0.000 0.000 0.251 158 Y C 1.594 177.464 175.900 -0.049 0.000 1.172 158 Y CA -0.681 57.384 58.100 -0.057 0.000 1.186 158 Y CB 0.422 38.844 38.460 -0.062 0.000 1.216 158 Y HN -0.087 nan 8.280 nan 0.000 0.540 159 G N 1.326 110.170 108.800 0.074 0.000 2.321 159 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.287 159 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.287 159 G C -0.215 174.703 174.900 0.030 0.000 1.018 159 G CA 0.478 45.598 45.100 0.034 0.000 0.855 159 G HN 0.356 nan 8.290 nan 0.000 0.507 160 L N -0.318 120.927 121.223 0.036 0.000 2.322 160 L HA 0.811 5.151 4.340 -0.000 0.000 0.269 160 L C 0.838 177.689 176.870 -0.031 0.000 1.012 160 L CA -0.331 54.505 54.840 -0.007 0.000 0.815 160 L CB 2.055 44.096 42.059 -0.030 0.000 1.295 160 L HN 0.393 nan 8.230 nan 0.000 0.438 161 S N -0.355 115.316 115.700 -0.049 0.000 2.998 161 S HA 0.405 4.875 4.470 -0.000 0.000 0.307 161 S C 0.569 175.126 174.600 -0.072 0.000 1.063 161 S CA -0.044 58.122 58.200 -0.056 0.000 0.895 161 S CB 1.109 64.277 63.200 -0.054 0.000 1.362 161 S HN 0.392 nan 8.310 nan 0.000 0.657 162 V N -0.274 119.604 119.914 -0.061 0.000 3.406 162 V HA 0.210 4.330 4.120 -0.000 0.000 0.263 162 V C 1.295 177.366 176.094 -0.038 0.000 1.172 162 V CA 0.670 62.939 62.300 -0.052 0.000 1.140 162 V CB -1.318 30.513 31.823 0.014 0.000 0.784 162 V HN 0.682 nan 8.190 nan 0.000 0.467 163 N N 1.315 119.982 118.700 -0.055 0.000 2.494 163 N HA 0.015 4.755 4.740 -0.000 0.000 0.182 163 N C 0.840 176.319 175.510 -0.052 0.000 1.076 163 N CA 0.673 53.695 53.050 -0.048 0.000 0.908 163 N CB -0.193 38.252 38.487 -0.071 0.000 0.967 163 N HN 0.569 nan 8.380 nan 0.000 0.449 164 S N 0.281 115.935 115.700 -0.076 0.000 2.572 164 S HA 0.178 4.648 4.470 -0.000 0.000 0.279 164 S C 0.932 175.447 174.600 -0.142 0.000 1.341 164 S CA -0.580 57.566 58.200 -0.090 0.000 1.043 164 S CB 1.150 64.293 63.200 -0.096 0.000 0.887 164 S HN 0.394 nan 8.310 nan 0.000 0.516 165 T N -0.491 113.995 114.554 -0.112 0.000 2.902 165 T HA 0.462 4.812 4.350 -0.000 0.000 0.280 165 T C 0.832 175.406 174.700 -0.210 0.000 0.992 165 T CA -0.709 61.317 62.100 -0.124 0.000 1.015 165 T CB 0.150 69.020 68.868 0.003 0.000 1.044 165 T HN 0.332 nan 8.240 nan 0.000 0.520 166 F N 0.769 120.595 119.950 -0.207 0.000 2.065 166 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 166 F C 2.460 178.048 175.800 -0.353 0.000 1.112 166 F CA 1.817 59.538 58.000 -0.465 0.000 1.212 166 F CB -0.528 37.869 39.000 -1.004 0.000 0.975 166 F HN 0.570 nan 8.300 nan 0.000 0.476 167 D N 0.094 120.473 120.400 -0.035 0.000 2.126 167 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 167 D C 2.223 178.572 176.300 0.081 0.000 1.001 167 D CA 1.629 55.699 54.000 0.117 0.000 0.841 167 D CB -0.650 40.226 40.800 0.127 0.000 0.949 167 D HN 0.399 nan 8.370 nan 0.000 0.446 168 Q N 0.002 119.818 119.800 0.025 0.000 2.077 168 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 168 Q C 2.430 178.429 176.000 -0.002 0.000 0.989 168 Q CA 1.264 57.073 55.803 0.010 0.000 0.853 168 Q CB -0.172 28.557 28.738 -0.015 0.000 0.907 168 Q HN 0.196 nan 8.270 nan 0.000 0.418 169 V N 0.980 120.868 119.914 -0.042 0.000 2.407 169 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 169 V C 2.273 178.375 176.094 0.013 0.000 1.055 169 V CA 1.641 63.904 62.300 -0.062 0.000 1.049 169 V CB -1.103 30.658 31.823 -0.103 0.000 0.662 169 V HN 0.406 nan 8.190 nan 0.000 0.455 170 A N 0.392 123.273 122.820 0.102 0.000 1.865 170 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 170 A C 2.470 180.118 177.584 0.107 0.000 1.191 170 A CA 2.359 54.500 52.037 0.174 0.000 0.623 170 A CB -0.983 18.222 19.000 0.341 0.000 0.826 170 A HN 0.569 nan 8.150 nan 0.000 0.444 171 A N -0.218 122.659 122.820 0.095 0.000 1.902 171 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 171 A C 2.479 180.108 177.584 0.076 0.000 1.181 171 A CA 2.200 54.283 52.037 0.077 0.000 0.623 171 A CB -1.126 17.916 19.000 0.069 0.000 0.818 171 A HN 1.245 nan 8.150 nan 0.000 0.443 172 A N -0.370 122.486 122.820 0.060 0.000 2.131 172 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 172 A C 1.710 179.377 177.584 0.137 0.000 1.158 172 A CA 1.929 54.020 52.037 0.089 0.000 0.665 172 A CB -1.047 17.966 19.000 0.022 0.000 0.795 172 A HN 0.875 nan 8.150 nan 0.000 0.460 173 T N -3.454 111.150 114.554 0.084 0.000 3.255 173 T HA 0.710 5.060 4.350 -0.000 0.000 0.243 173 T C -0.166 174.619 174.700 0.141 0.000 1.057 173 T CA 0.286 62.474 62.100 0.147 0.000 1.121 173 T CB -0.271 68.669 68.868 0.121 0.000 1.104 173 T HN 1.278 nan 8.240 nan 0.000 0.571 174 A N 0.000 122.897 122.820 0.129 0.000 2.254 174 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 174 A CA 0.000 52.093 52.037 0.093 0.000 0.836 174 A CB 0.000 19.041 19.000 0.068 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486