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 3ptn_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 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.952 38.000 -0.079 0.000 1.214 17 V N 3.961 123.864 119.914 -0.018 0.000 2.394 17 V HA 0.709 4.830 4.120 0.001 0.000 0.282 17 V C 1.100 177.188 176.094 -0.010 0.000 1.031 17 V CA 0.497 62.785 62.300 -0.019 0.000 0.881 17 V CB 1.196 33.014 31.823 -0.008 0.000 0.982 17 V HN 1.163 nan 8.190 nan 0.000 0.451 18 G N 3.458 112.247 108.800 -0.017 0.000 2.136 18 G HA2 -0.133 3.827 3.960 0.001 0.000 0.242 18 G HA3 -0.133 3.827 3.960 0.001 0.000 0.242 18 G C 0.442 175.344 174.900 0.004 0.000 0.989 18 G CA 0.133 45.221 45.100 -0.019 0.000 0.682 18 G HN 1.292 nan 8.290 nan 0.000 0.522 19 G N -0.751 108.051 108.800 0.004 0.000 2.606 19 G HA2 0.868 4.829 3.960 0.001 0.000 0.262 19 G HA3 0.868 4.829 3.960 0.001 0.000 0.262 19 G C -0.298 174.652 174.900 0.084 0.000 1.394 19 G CA -0.428 44.681 45.100 0.014 0.000 1.044 19 G HN 1.265 nan 8.290 nan 0.000 0.553 20 Y N -3.223 117.055 120.300 -0.037 0.000 2.605 20 Y HA 0.685 5.235 4.550 0.001 0.000 0.343 20 Y C -0.156 175.715 175.900 -0.049 0.000 1.036 20 Y CA -1.314 56.764 58.100 -0.037 0.000 1.065 20 Y CB 0.795 39.237 38.460 -0.030 0.000 1.288 20 Y HN 0.368 nan 8.280 nan 0.000 0.481 21 T N 1.678 116.295 114.554 0.106 0.000 2.738 21 T HA 0.075 4.425 4.350 0.001 0.000 0.293 21 T C 0.808 175.540 174.700 0.054 0.000 0.913 21 T CA -0.287 61.822 62.100 0.014 0.000 1.103 21 T CB 0.007 68.900 68.868 0.041 0.000 0.880 21 T HN 0.909 nan 8.240 nan 0.000 0.526 22 c N 2.833 121.366 118.600 -0.111 0.000 2.403 22 c HA 0.232 4.802 4.570 0.001 0.000 0.277 22 c C 1.759 175.871 174.090 0.035 0.000 1.248 22 c CA 0.670 56.953 56.329 -0.077 0.000 1.762 22 c CB -1.657 40.738 42.510 -0.192 0.000 2.014 22 c HN 1.253 nan 8.230 nan 0.000 0.486 23 G N -0.768 108.035 108.800 0.005 0.000 2.907 23 G HA2 0.377 4.337 3.960 0.001 0.000 0.686 23 G HA3 0.377 4.337 3.960 0.001 0.000 0.686 23 G C -0.376 174.521 174.900 -0.006 0.000 1.115 23 G CA -0.460 44.649 45.100 0.015 0.000 0.760 23 G HN 1.173 nan 8.290 nan 0.000 0.620 24 A N 2.362 125.186 122.820 0.007 0.000 2.580 24 A HA 0.441 4.762 4.320 0.001 0.000 0.244 24 A C 1.520 179.105 177.584 0.000 0.000 1.045 24 A CA 1.175 53.218 52.037 0.011 0.000 0.761 24 A CB -0.169 18.844 19.000 0.023 0.000 0.962 24 A HN 2.102 nan 8.150 nan 0.000 0.512 25 N N 1.581 120.277 118.700 -0.006 0.000 2.693 25 N HA -0.167 4.574 4.740 0.001 0.000 0.249 25 N C 0.729 176.217 175.510 -0.036 0.000 1.119 25 N CA 1.615 54.654 53.050 -0.017 0.000 0.717 25 N CB -1.665 36.824 38.487 0.003 0.000 1.071 25 N HN 0.767 nan 8.380 nan 0.000 0.555 26 T N -0.808 113.716 114.554 -0.050 0.000 3.055 26 T HA 0.080 4.431 4.350 0.001 0.000 0.265 26 T C 1.103 175.743 174.700 -0.101 0.000 1.111 26 T CA 0.652 62.724 62.100 -0.046 0.000 1.118 26 T CB 0.555 69.411 68.868 -0.021 0.000 0.909 26 T HN 0.124 nan 8.240 nan 0.000 0.501 27 V N 3.375 123.168 119.914 -0.202 0.000 2.271 27 V HA 0.217 4.338 4.120 0.001 0.000 0.259 27 V C -1.884 173.900 176.094 -0.517 0.000 1.030 27 V CA -1.419 60.609 62.300 -0.453 0.000 0.957 27 V CB 1.033 32.548 31.823 -0.514 0.000 1.186 27 V HN 0.135 nan 8.190 nan 0.000 0.471 28 P HA -0.097 nan 4.420 nan 0.000 0.234 28 P C 0.949 178.214 177.300 -0.059 0.000 1.167 28 P CA 0.956 63.990 63.100 -0.111 0.000 0.763 28 P CB -0.050 31.652 31.700 0.004 0.000 0.835 29 Y N -1.796 118.527 120.300 0.039 0.000 2.478 29 Y HA 0.375 4.925 4.550 0.001 0.000 0.261 29 Y C 1.063 176.999 175.900 0.060 0.000 1.127 29 Y CA -1.025 57.103 58.100 0.048 0.000 1.288 29 Y CB -1.212 37.271 38.460 0.039 0.000 1.084 29 Y HN -0.184 nan 8.280 nan 0.000 0.530 30 Q N 2.266 121.952 119.800 -0.190 0.000 2.297 30 Q HA 0.400 4.741 4.340 0.001 0.000 0.267 30 Q C -1.115 174.968 176.000 0.139 0.000 1.006 30 Q CA -0.107 55.675 55.803 -0.034 0.000 0.896 30 Q CB 0.961 29.567 28.738 -0.220 0.000 1.186 30 Q HN 0.248 nan 8.270 nan 0.000 0.392 31 V N 3.391 123.431 119.914 0.209 0.000 2.667 31 V HA 0.519 4.639 4.120 0.001 0.000 0.308 31 V C -0.403 175.862 176.094 0.285 0.000 1.048 31 V CA -0.854 61.572 62.300 0.209 0.000 0.928 31 V CB 1.990 33.889 31.823 0.128 0.000 1.004 31 V HN 0.815 nan 8.190 nan 0.000 0.444 32 S N 4.286 120.069 115.700 0.138 0.000 2.442 32 S HA 0.632 5.103 4.470 0.001 0.000 0.297 32 S C -0.677 173.838 174.600 -0.143 0.000 1.131 32 S CA -0.609 57.590 58.200 -0.002 0.000 1.092 32 S CB 0.254 63.248 63.200 -0.342 0.000 0.998 32 S HN 0.540 nan 8.310 nan 0.000 0.478 33 L N 5.736 126.767 121.223 -0.319 0.000 2.265 33 L HA 0.480 4.820 4.340 0.001 0.000 0.288 33 L C 0.769 177.224 176.870 -0.692 0.000 1.058 33 L CA -0.541 53.966 54.840 -0.555 0.000 0.809 33 L CB 0.695 42.225 42.059 -0.882 0.000 1.179 33 L HN 0.666 nan 8.230 nan 0.000 0.429 38 G N 0.560 109.164 108.800 -0.326 0.000 2.195 38 G HA2 -0.108 3.852 3.960 0.001 0.000 0.224 38 G HA3 -0.108 3.852 3.960 0.001 0.000 0.224 38 G C -0.201 174.680 174.900 -0.032 0.000 0.990 38 G CA 0.650 45.661 45.100 -0.148 0.000 0.639 38 G HN 1.931 nan 8.290 nan 0.000 0.514 39 Y N -2.369 117.916 120.300 -0.026 0.000 2.677 39 Y HA 0.720 5.271 4.550 0.001 0.000 0.334 39 Y C -0.400 175.522 175.900 0.038 0.000 1.196 39 Y CA -1.509 56.584 58.100 -0.012 0.000 1.059 39 Y CB 0.216 38.668 38.460 -0.013 0.000 1.315 39 Y HN 0.383 nan 8.280 nan 0.000 0.455 40 H N 2.259 121.353 119.070 0.041 0.000 2.848 40 H HA 0.292 4.849 4.556 0.001 0.000 0.317 40 H C -0.101 175.343 175.328 0.194 0.000 1.046 40 H CA 0.373 56.392 56.048 -0.049 0.000 1.470 40 H CB 0.517 30.188 29.762 -0.152 0.000 1.483 40 H HN 0.668 nan 8.280 nan 0.000 0.548 41 F N 0.886 120.477 119.950 -0.599 0.000 2.784 41 F HA 0.423 4.950 4.527 0.001 0.000 0.316 41 F C -0.331 175.222 175.800 -0.411 0.000 1.026 41 F CA -0.629 57.180 58.000 -0.319 0.000 1.188 41 F CB 0.157 39.118 39.000 -0.064 0.000 0.999 41 F HN 0.425 nan 8.300 nan 0.000 0.605 42 c N 0.824 118.734 118.600 -1.150 0.000 3.288 42 c HA 0.801 5.371 4.570 0.001 0.000 0.318 42 c C 0.681 174.574 174.090 -0.329 0.000 1.356 42 c CA -0.570 55.417 56.329 -0.570 0.000 1.359 42 c CB 1.168 43.414 42.510 -0.439 0.000 1.688 42 c HN 0.679 nan 8.230 nan 0.000 0.467 43 G N -0.157 108.656 108.800 0.022 0.000 2.531 43 G HA2 0.781 4.741 3.960 0.001 0.000 0.313 43 G HA3 0.781 4.741 3.960 0.001 0.000 0.313 43 G C -0.272 174.666 174.900 0.062 0.000 1.238 43 G CA 0.230 45.436 45.100 0.176 0.000 0.994 43 G HN 1.367 nan 8.290 nan 0.000 0.493 44 G N -1.790 107.080 108.800 0.117 0.000 2.550 44 G HA2 0.529 4.490 3.960 0.001 0.000 0.293 44 G HA3 0.529 4.490 3.960 0.001 0.000 0.293 44 G C -1.381 173.608 174.900 0.149 0.000 1.402 44 G CA -0.332 44.827 45.100 0.098 0.000 0.784 44 G HN 0.870 nan 8.290 nan 0.000 0.482 45 S N -0.497 115.292 115.700 0.148 0.000 2.561 45 S HA 0.474 4.944 4.470 0.001 0.000 0.303 45 S C -0.804 173.893 174.600 0.161 0.000 1.110 45 S CA -0.475 57.839 58.200 0.189 0.000 1.034 45 S CB 1.667 64.963 63.200 0.161 0.000 1.010 45 S HN 0.713 nan 8.310 nan 0.000 0.482 46 L N 5.106 126.438 121.223 0.181 0.000 2.369 46 L HA 0.397 4.738 4.340 0.001 0.000 0.279 46 L C 0.678 177.629 176.870 0.134 0.000 1.108 46 L CA 0.266 55.197 54.840 0.152 0.000 0.852 46 L CB -0.003 42.146 42.059 0.149 0.000 1.169 46 L HN 0.820 nan 8.230 nan 0.000 0.452 47 I N 1.958 122.605 120.570 0.129 0.000 3.854 47 I HA 0.314 4.485 4.170 0.001 0.000 0.312 47 I C 0.317 176.491 176.117 0.095 0.000 1.273 47 I CA -0.065 61.291 61.300 0.093 0.000 1.298 47 I CB -0.197 37.846 38.000 0.072 0.000 1.071 47 I HN 0.706 nan 8.210 nan 0.000 0.428 48 N N 0.264 119.046 118.700 0.137 0.000 3.227 48 N HA 0.010 4.750 4.740 0.001 0.000 0.241 48 N C 0.252 175.841 175.510 0.131 0.000 1.480 48 N CA 0.106 53.232 53.050 0.127 0.000 0.886 48 N CB 0.984 39.548 38.487 0.128 0.000 1.406 48 N HN -0.045 nan 8.380 nan 0.000 0.514 49 S N -0.747 115.012 115.700 0.099 0.000 2.493 49 S HA -0.186 4.285 4.470 0.001 0.000 0.243 49 S C 0.908 175.532 174.600 0.040 0.000 0.991 49 S CA 1.265 59.505 58.200 0.065 0.000 0.957 49 S CB -0.437 62.791 63.200 0.047 0.000 0.756 49 S HN 0.627 nan 8.310 nan 0.000 0.521 50 Q N -1.534 118.303 119.800 0.063 0.000 2.280 50 Q HA 0.269 4.610 4.340 0.001 0.000 0.244 50 Q C -0.891 174.941 176.000 -0.280 0.000 0.847 50 Q CA -0.129 55.613 55.803 -0.102 0.000 0.945 50 Q CB 0.531 29.202 28.738 -0.113 0.000 1.115 50 Q HN 0.645 nan 8.270 nan 0.000 0.513 51 W N 0.623 121.925 121.300 0.003 0.000 2.702 51 W HA 0.564 5.224 4.660 0.000 0.000 0.331 51 W C -0.807 175.719 176.519 0.012 0.000 1.049 51 W CA -0.657 56.687 57.345 -0.002 0.000 1.230 51 W CB 1.439 30.886 29.460 -0.022 0.000 1.408 51 W HN -0.346 nan 8.180 nan 0.000 0.492 52 V N 3.523 123.586 119.914 0.249 0.000 2.555 52 V HA 0.529 4.649 4.120 0.001 0.000 0.302 52 V C -0.796 175.407 176.094 0.182 0.000 1.038 52 V CA -1.199 61.203 62.300 0.171 0.000 0.887 52 V CB 1.800 33.682 31.823 0.099 0.000 0.991 52 V HN 0.331 nan 8.190 nan 0.000 0.434 53 V N 4.123 124.122 119.914 0.142 0.000 2.435 53 V HA 0.823 4.944 4.120 0.001 0.000 0.290 53 V C 0.022 176.173 176.094 0.095 0.000 1.030 53 V CA 0.522 62.896 62.300 0.122 0.000 0.881 53 V CB 1.831 33.719 31.823 0.109 0.000 0.983 53 V HN 1.040 nan 8.190 nan 0.000 0.445 54 S N 4.553 120.298 115.700 0.074 0.000 2.998 54 S HA 0.894 5.364 4.470 0.001 0.000 0.323 54 S C -0.397 174.200 174.600 -0.006 0.000 1.141 54 S CA -0.007 58.211 58.200 0.030 0.000 0.873 54 S CB 1.664 64.863 63.200 -0.001 0.000 1.315 54 S HN 1.398 nan 8.310 nan 0.000 0.637 55 A N 0.485 123.258 122.820 -0.077 0.000 2.310 55 A HA 0.746 5.066 4.320 0.001 0.000 0.299 55 A C 1.092 178.548 177.584 -0.213 0.000 1.147 55 A CA 0.135 52.084 52.037 -0.147 0.000 0.818 55 A CB 0.482 19.326 19.000 -0.260 0.000 1.096 55 A HN 1.267 nan 8.150 nan 0.000 0.495 56 A N 1.068 123.711 122.820 -0.296 0.000 1.972 56 A HA -0.146 4.174 4.320 0.001 0.000 0.219 56 A C 1.732 179.085 177.584 -0.386 0.000 1.169 56 A CA 1.733 53.475 52.037 -0.492 0.000 0.635 56 A CB -0.946 17.344 19.000 -1.182 0.000 0.810 56 A HN 1.080 nan 8.150 nan 0.000 0.446 57 H N -2.141 116.794 119.070 -0.226 0.000 2.559 57 H HA -0.006 4.551 4.556 0.001 0.000 0.273 57 H C 1.211 176.603 175.328 0.106 0.000 1.000 57 H CA 1.206 57.279 56.048 0.043 0.000 1.195 57 H CB -0.638 29.213 29.762 0.148 0.000 1.368 57 H HN 0.389 nan 8.280 nan 0.000 0.592 58 c N 1.189 119.648 118.600 -0.235 0.000 2.626 58 c HA 0.075 4.646 4.570 0.001 0.000 0.266 58 c C 0.822 174.994 174.090 0.137 0.000 1.317 58 c CA -0.639 55.681 56.329 -0.016 0.000 1.716 58 c CB -2.383 40.075 42.510 -0.086 0.000 1.819 58 c HN 0.558 nan 8.230 nan 0.000 0.578 59 Y N 3.065 123.367 120.300 0.004 0.000 2.632 59 Y HA 0.255 4.805 4.550 0.001 0.000 0.329 59 Y C 0.423 176.314 175.900 -0.015 0.000 1.174 59 Y CA 1.036 59.145 58.100 0.014 0.000 1.469 59 Y CB 0.032 38.492 38.460 -0.001 0.000 1.242 59 Y HN 0.277 nan 8.280 nan 0.000 0.540 60 K N 3.258 123.134 120.400 -0.874 0.000 2.522 60 K HA 0.383 4.704 4.320 0.001 0.000 0.275 60 K C -1.249 174.811 176.600 -0.900 0.000 1.006 60 K CA -1.183 54.584 56.287 -0.865 0.000 0.890 60 K CB 2.034 34.135 32.500 -0.665 0.000 1.475 60 K HN 0.517 nan 8.250 nan 0.000 0.441 61 S N -0.674 114.696 115.700 -0.550 0.000 2.616 61 S HA 0.547 5.018 4.470 0.001 0.000 0.277 61 S C 0.493 174.960 174.600 -0.221 0.000 1.234 61 S CA 0.769 58.794 58.200 -0.292 0.000 1.028 61 S CB 0.788 63.900 63.200 -0.146 0.000 0.988 61 S HN 0.863 nan 8.310 nan 0.000 0.522 62 G N 3.060 111.774 108.800 -0.142 0.000 2.165 62 G HA2 -0.179 3.782 3.960 0.001 0.000 0.226 62 G HA3 -0.179 3.782 3.960 0.001 0.000 0.226 62 G C -0.063 174.772 174.900 -0.108 0.000 1.035 62 G CA 0.019 45.049 45.100 -0.117 0.000 0.744 62 G HN 0.756 nan 8.290 nan 0.000 0.501 63 I N 0.401 120.924 120.570 -0.079 0.000 2.496 63 I HA 0.264 4.435 4.170 0.001 0.000 0.285 63 I C 0.733 176.820 176.117 -0.049 0.000 1.080 63 I CA 0.131 61.417 61.300 -0.024 0.000 1.404 63 I CB 1.278 39.288 38.000 0.016 0.000 1.403 63 I HN 0.270 nan 8.210 nan 0.000 0.539 64 Q N 5.654 125.413 119.800 -0.068 0.000 2.333 64 Q HA 0.460 4.801 4.340 0.001 0.000 0.267 64 Q C -1.466 174.470 176.000 -0.107 0.000 1.012 64 Q CA -0.738 55.011 55.803 -0.090 0.000 0.824 64 Q CB 2.201 30.862 28.738 -0.127 0.000 1.290 64 Q HN 0.511 nan 8.270 nan 0.000 0.449 65 V N 4.909 124.782 119.914 -0.068 0.000 2.406 65 V HA 0.402 4.523 4.120 0.001 0.000 0.272 65 V C -0.151 175.938 176.094 -0.009 0.000 1.043 65 V CA -0.340 61.930 62.300 -0.050 0.000 0.915 65 V CB 1.138 32.949 31.823 -0.020 0.000 0.988 65 V HN 0.706 nan 8.190 nan 0.000 0.466 66 R N 5.290 125.775 120.500 -0.026 0.000 2.288 66 R HA 0.635 4.975 4.340 0.001 0.000 0.326 66 R C -0.888 175.479 176.300 0.112 0.000 0.959 66 R CA -0.450 55.688 56.100 0.063 0.000 0.834 66 R CB 1.357 31.576 30.300 -0.135 0.000 1.157 66 R HN 0.592 nan 8.270 nan 0.000 0.470 70 E N 0.216 120.519 120.200 0.172 0.000 2.349 70 E HA 0.390 4.740 4.350 0.001 0.000 0.265 70 E C 0.202 176.969 176.600 0.280 0.000 1.064 70 E CA -0.127 56.400 56.400 0.211 0.000 0.886 70 E CB 2.463 32.265 29.700 0.170 0.000 1.036 70 E HN 0.224 nan 8.360 nan 0.000 0.413 71 D N 0.224 120.773 120.400 0.247 0.000 3.118 71 D HA -0.063 4.578 4.640 0.001 0.000 0.222 71 D C -0.182 176.319 176.300 0.335 0.000 1.470 71 D CA -0.099 54.066 54.000 0.275 0.000 1.347 71 D CB 0.292 41.171 40.800 0.131 0.000 1.221 71 D HN 0.197 nan 8.370 nan 0.000 0.326 72 N N 1.353 120.161 118.700 0.179 0.000 2.415 72 N HA 0.115 4.855 4.740 0.001 0.000 0.246 72 N C 1.119 176.648 175.510 0.031 0.000 1.078 72 N CA -0.096 53.028 53.050 0.124 0.000 0.942 72 N CB 0.715 39.250 38.487 0.081 0.000 1.140 72 N HN 0.435 nan 8.380 nan 0.000 0.501 73 I N 0.112 120.626 120.570 -0.094 0.000 3.334 73 I HA 0.068 4.238 4.170 0.001 0.000 0.282 73 I C 0.377 176.416 176.117 -0.129 0.000 1.313 73 I CA 0.481 61.629 61.300 -0.254 0.000 1.396 73 I CB -0.055 37.556 38.000 -0.648 0.000 1.054 73 I HN 0.167 nan 8.210 nan 0.000 0.495 74 N N 0.861 119.532 118.700 -0.048 0.000 2.184 74 N HA 0.206 4.946 4.740 0.001 0.000 0.206 74 N C -0.064 175.454 175.510 0.013 0.000 1.151 74 N CA 0.268 53.308 53.050 -0.016 0.000 0.878 74 N CB 1.973 40.459 38.487 -0.001 0.000 1.014 74 N HN 0.350 nan 8.380 nan 0.000 0.512 75 V N -0.083 119.847 119.914 0.027 0.000 2.789 75 V HA 0.446 4.566 4.120 0.001 0.000 0.311 75 V C -0.675 175.453 176.094 0.057 0.000 1.073 75 V CA -0.676 61.648 62.300 0.040 0.000 0.921 75 V CB 2.263 34.106 31.823 0.033 0.000 1.009 75 V HN -0.258 nan 8.190 nan 0.000 0.426 76 V N 6.437 126.385 119.914 0.058 0.000 2.381 76 V HA 0.296 4.416 4.120 0.001 0.000 0.257 76 V C 1.003 177.106 176.094 0.014 0.000 1.057 76 V CA 0.316 62.644 62.300 0.047 0.000 1.013 76 V CB 0.297 32.141 31.823 0.035 0.000 1.069 76 V HN 1.046 nan 8.190 nan 0.000 0.484 77 E N 3.511 123.719 120.200 0.013 0.000 2.481 77 E HA 0.321 4.672 4.350 0.001 0.000 0.198 77 E C 1.574 178.169 176.600 -0.009 0.000 1.027 77 E CA 0.556 56.961 56.400 0.009 0.000 0.900 77 E CB 0.862 30.577 29.700 0.026 0.000 0.993 77 E HN 0.961 nan 8.360 nan 0.000 0.482 78 G N 2.173 110.953 108.800 -0.035 0.000 2.784 78 G HA2 -0.278 3.682 3.960 0.001 0.000 0.204 78 G HA3 -0.278 3.682 3.960 0.001 0.000 0.204 78 G C 0.895 175.756 174.900 -0.064 0.000 1.300 78 G CA -0.026 45.045 45.100 -0.049 0.000 0.863 78 G HN 0.177 nan 8.290 nan 0.000 0.541 79 N N 2.621 121.298 118.700 -0.039 0.000 2.571 79 N HA 0.177 4.917 4.740 0.001 0.000 0.189 79 N C 0.371 175.850 175.510 -0.051 0.000 1.154 79 N CA 1.031 54.061 53.050 -0.033 0.000 0.907 79 N CB 0.011 38.495 38.487 -0.005 0.000 0.977 79 N HN 0.712 nan 8.380 nan 0.000 0.449 80 E N 0.437 120.575 120.200 -0.105 0.000 2.343 80 E HA 0.243 4.594 4.350 0.001 0.000 0.269 80 E C -0.182 176.272 176.600 -0.243 0.000 1.047 80 E CA -0.078 56.237 56.400 -0.141 0.000 0.874 80 E CB 0.952 30.537 29.700 -0.191 0.000 1.033 80 E HN 0.080 nan 8.360 nan 0.000 0.409 81 Q N 2.001 121.734 119.800 -0.112 0.000 2.327 81 Q HA 0.350 4.691 4.340 0.001 0.000 0.270 81 Q C -1.081 175.006 176.000 0.145 0.000 1.022 81 Q CA -0.263 55.494 55.803 -0.077 0.000 0.773 81 Q CB 1.303 30.036 28.738 -0.009 0.000 1.251 81 Q HN 0.523 nan 8.270 nan 0.000 0.457 82 F N 4.513 124.446 119.950 -0.028 0.000 2.334 82 F HA 0.500 5.027 4.527 0.001 0.000 0.367 82 F C 0.054 175.831 175.800 -0.037 0.000 1.115 82 F CA -0.892 57.085 58.000 -0.037 0.000 1.116 82 F CB 0.764 39.740 39.000 -0.040 0.000 1.230 82 F HN 0.280 nan 8.300 nan 0.000 0.484 83 I N 1.975 122.624 120.570 0.131 0.000 2.498 83 I HA 0.242 4.413 4.170 0.001 0.000 0.290 83 I C -0.040 176.079 176.117 0.004 0.000 1.032 83 I CA -0.584 60.743 61.300 0.046 0.000 1.073 83 I CB 1.989 39.999 38.000 0.017 0.000 1.251 83 I HN 0.366 nan 8.210 nan 0.000 0.426 84 S N 3.431 119.124 115.700 -0.011 0.000 2.585 84 S HA 0.486 4.957 4.470 0.001 0.000 0.273 84 S C 0.310 174.879 174.600 -0.053 0.000 1.339 84 S CA -0.634 57.545 58.200 -0.034 0.000 1.028 84 S CB 1.084 64.265 63.200 -0.032 0.000 0.906 84 S HN 0.699 nan 8.310 nan 0.000 0.528 85 A N 1.797 124.583 122.820 -0.056 0.000 2.401 85 A HA 0.404 4.725 4.320 0.001 0.000 0.259 85 A C 1.224 178.766 177.584 -0.070 0.000 1.103 85 A CA -0.166 51.828 52.037 -0.070 0.000 0.789 85 A CB 0.167 19.139 19.000 -0.047 0.000 1.035 85 A HN 0.900 nan 8.150 nan 0.000 0.491 86 S N 1.476 117.114 115.700 -0.102 0.000 2.475 86 S HA 0.167 4.637 4.470 0.001 0.000 0.224 86 S C 0.524 175.086 174.600 -0.063 0.000 1.042 86 S CA 0.671 58.819 58.200 -0.087 0.000 0.935 86 S CB -0.273 62.858 63.200 -0.115 0.000 0.801 86 S HN 0.947 nan 8.310 nan 0.000 0.509 87 K N -0.002 120.350 120.400 -0.080 0.000 2.551 87 K HA 0.676 4.997 4.320 0.001 0.000 0.269 87 K C -1.436 175.182 176.600 0.030 0.000 0.949 87 K CA -0.670 55.610 56.287 -0.011 0.000 0.849 87 K CB 1.717 34.221 32.500 0.007 0.000 1.411 87 K HN -0.039 nan 8.250 nan 0.000 0.432 88 S N 2.125 117.891 115.700 0.110 0.000 2.521 88 S HA 0.646 5.116 4.470 0.001 0.000 0.295 88 S C -1.020 173.688 174.600 0.180 0.000 1.098 88 S CA -0.850 57.455 58.200 0.175 0.000 0.999 88 S CB 0.558 63.915 63.200 0.262 0.000 1.034 88 S HN 0.581 nan 8.310 nan 0.000 0.483 89 I N 4.561 125.256 120.570 0.207 0.000 2.448 89 I HA 0.349 4.519 4.170 0.001 0.000 0.281 89 I C -0.596 175.670 176.117 0.249 0.000 1.027 89 I CA -0.870 60.556 61.300 0.210 0.000 1.111 89 I CB 1.816 39.957 38.000 0.235 0.000 1.236 89 I HN 0.293 nan 8.210 nan 0.000 0.452 90 V N 5.052 125.051 119.914 0.143 0.000 2.649 90 V HA 0.086 4.206 4.120 0.001 0.000 0.292 90 V C 0.754 176.942 176.094 0.155 0.000 1.055 90 V CA -0.405 61.956 62.300 0.101 0.000 1.023 90 V CB 0.994 32.786 31.823 -0.052 0.000 0.992 90 V HN 0.626 nan 8.190 nan 0.000 0.480 91 H N 7.417 126.459 119.070 -0.047 0.000 3.094 91 H HA -0.013 4.543 4.556 0.001 0.000 0.320 91 H C -1.452 173.773 175.328 -0.172 0.000 1.000 91 H CA -0.794 55.022 56.048 -0.386 0.000 1.413 91 H CB 1.440 30.848 29.762 -0.590 0.000 1.405 91 H HN 0.429 nan 8.280 nan 0.000 0.586 92 P HA -0.128 nan 4.420 nan 0.000 0.217 92 P C 0.558 177.806 177.300 -0.088 0.000 1.148 92 P CA 1.288 64.220 63.100 -0.281 0.000 0.834 92 P CB 0.317 31.821 31.700 -0.327 0.000 0.783 93 S N -2.539 113.211 115.700 0.083 0.000 2.588 93 S HA 0.130 4.601 4.470 0.001 0.000 0.245 93 S C 0.025 174.754 174.600 0.214 0.000 1.021 93 S CA -0.646 57.661 58.200 0.179 0.000 1.006 93 S CB -0.886 62.425 63.200 0.184 0.000 0.830 93 S HN 0.171 nan 8.310 nan 0.000 0.468 94 Y N 3.381 123.745 120.300 0.106 0.000 2.721 94 Y HA 0.087 4.638 4.550 0.001 0.000 0.329 94 Y C 0.318 176.218 175.900 -0.001 0.000 1.211 94 Y CA 0.261 58.376 58.100 0.025 0.000 1.512 94 Y CB 0.294 38.764 38.460 0.017 0.000 1.249 94 Y HN 0.115 nan 8.280 nan 0.000 0.549 95 N N 4.103 122.455 118.700 -0.581 0.000 2.564 95 N HA 0.031 4.771 4.740 0.001 0.000 0.248 95 N C 0.370 175.380 175.510 -0.834 0.000 0.986 95 N CA 0.246 52.952 53.050 -0.573 0.000 0.921 95 N CB 1.306 39.629 38.487 -0.274 0.000 1.136 95 N HN 0.841 nan 8.380 nan 0.000 0.509 96 S N 2.810 117.966 115.700 -0.905 0.000 2.442 96 S HA -0.122 4.348 4.470 0.001 0.000 0.236 96 S C 1.171 175.590 174.600 -0.302 0.000 1.007 96 S CA 0.965 58.825 58.200 -0.566 0.000 0.965 96 S CB -0.240 62.822 63.200 -0.230 0.000 0.773 96 S HN 0.644 nan 8.310 nan 0.000 0.504 97 N N 1.160 119.691 118.700 -0.282 0.000 2.250 97 N HA -0.028 4.713 4.740 0.001 0.000 0.181 97 N C 1.726 177.076 175.510 -0.265 0.000 1.017 97 N CA 1.499 54.416 53.050 -0.221 0.000 0.866 97 N CB -0.131 38.255 38.487 -0.169 0.000 0.985 97 N HN 0.756 nan 8.380 nan 0.000 0.429 98 T N -1.850 112.535 114.554 -0.282 0.000 3.022 98 T HA 0.259 4.609 4.350 0.001 0.000 0.250 98 T C 0.904 175.383 174.700 -0.368 0.000 1.060 98 T CA -0.200 61.717 62.100 -0.305 0.000 1.013 98 T CB 0.081 68.830 68.868 -0.199 0.000 0.982 98 T HN 0.125 nan 8.240 nan 0.000 0.508 99 L N 0.720 121.765 121.223 -0.296 0.000 4.232 99 L HA -0.196 4.145 4.340 0.001 0.000 0.415 99 L C 0.386 177.273 176.870 0.030 0.000 1.168 99 L CA 0.264 55.035 54.840 -0.116 0.000 0.966 99 L CB -2.281 39.618 42.059 -0.267 0.000 2.052 99 L HN 0.583 nan 8.230 nan 0.000 0.887 100 N N 1.173 119.853 118.700 -0.033 0.000 2.483 100 N HA 0.117 4.858 4.740 0.001 0.000 0.264 100 N C 0.491 176.054 175.510 0.089 0.000 1.197 100 N CA 0.468 53.542 53.050 0.041 0.000 0.927 100 N CB 0.235 38.719 38.487 -0.004 0.000 1.065 100 N HN 0.353 nan 8.380 nan 0.000 0.461 101 N N 1.244 119.995 118.700 0.085 0.000 2.756 101 N HA -0.191 4.550 4.740 0.001 0.000 0.248 101 N C -1.568 173.922 175.510 -0.034 0.000 1.062 101 N CA 0.299 53.305 53.050 -0.072 0.000 0.696 101 N CB -0.842 37.515 38.487 -0.216 0.000 0.946 101 N HN 0.595 nan 8.380 nan 0.000 0.548 102 D N 1.197 121.624 120.400 0.045 0.000 2.608 102 D HA 0.354 4.994 4.640 0.001 0.000 0.224 102 D C -0.409 175.810 176.300 -0.134 0.000 1.123 102 D CA 0.178 54.200 54.000 0.037 0.000 1.030 102 D CB 0.007 40.939 40.800 0.219 0.000 1.093 102 D HN 0.493 nan 8.370 nan 0.000 0.497 103 I N 1.748 122.172 120.570 -0.244 0.000 2.752 103 I HA 0.412 4.582 4.170 0.001 0.000 0.295 103 I C -1.801 174.307 176.117 -0.015 0.000 1.219 103 I CA -0.892 60.307 61.300 -0.168 0.000 1.030 103 I CB 1.813 39.615 38.000 -0.330 0.000 1.259 103 I HN 0.091 nan 8.210 nan 0.000 0.423 104 M N 7.256 126.911 119.600 0.092 0.000 2.484 104 M HA 0.503 4.984 4.480 0.001 0.000 0.289 104 M C -2.270 174.162 176.300 0.220 0.000 1.206 104 M CA -0.775 54.637 55.300 0.186 0.000 0.892 104 M CB 2.036 34.686 32.600 0.083 0.000 1.712 104 M HN 0.393 nan 8.290 nan 0.000 0.462 105 L N 4.896 126.272 121.223 0.255 0.000 2.317 105 L HA 0.618 4.958 4.340 0.001 0.000 0.281 105 L C -0.863 176.187 176.870 0.300 0.000 1.024 105 L CA -0.344 54.651 54.840 0.259 0.000 0.810 105 L CB 1.597 43.771 42.059 0.191 0.000 1.240 105 L HN 0.741 nan 8.230 nan 0.000 0.427 106 I N 3.174 123.910 120.570 0.277 0.000 2.439 106 I HA 0.313 4.484 4.170 0.001 0.000 0.285 106 I C 0.021 176.081 176.117 -0.095 0.000 1.021 106 I CA -0.550 60.812 61.300 0.103 0.000 1.091 106 I CB 1.935 39.973 38.000 0.064 0.000 1.242 106 I HN 0.455 nan 8.210 nan 0.000 0.439 107 K N 7.037 127.189 120.400 -0.413 0.000 2.227 107 K HA 0.537 4.857 4.320 0.001 0.000 0.280 107 K C -0.707 175.619 176.600 -0.457 0.000 1.041 107 K CA -0.574 55.173 56.287 -0.901 0.000 0.905 107 K CB 0.954 32.674 32.500 -1.299 0.000 1.068 107 K HN 0.559 nan 8.250 nan 0.000 0.470 108 L N 4.719 125.704 121.223 -0.396 0.000 2.397 108 L HA 0.102 4.443 4.340 0.001 0.000 0.271 108 L C 1.561 178.314 176.870 -0.194 0.000 1.148 108 L CA -0.092 54.618 54.840 -0.216 0.000 0.825 108 L CB 0.676 42.646 42.059 -0.148 0.000 1.117 108 L HN 0.747 nan 8.230 nan 0.000 0.456 109 K N 0.706 121.031 120.400 -0.125 0.000 2.103 109 K HA -0.071 4.250 4.320 0.001 0.000 0.207 109 K C 0.055 176.607 176.600 -0.081 0.000 1.048 109 K CA 1.016 57.246 56.287 -0.093 0.000 0.930 109 K CB 0.149 32.614 32.500 -0.059 0.000 0.716 109 K HN 0.607 nan 8.250 nan 0.000 0.444 110 S N -0.994 114.663 115.700 -0.072 0.000 2.540 110 S HA 0.480 4.950 4.470 0.001 0.000 0.275 110 S C -1.234 173.336 174.600 -0.050 0.000 1.123 110 S CA -1.034 57.135 58.200 -0.052 0.000 0.907 110 S CB 1.997 65.177 63.200 -0.032 0.000 1.081 110 S HN 0.294 nan 8.310 nan 0.000 0.476 111 A N 1.790 124.588 122.820 -0.038 0.000 2.540 111 A HA 0.566 4.887 4.320 0.001 0.000 0.239 111 A C 0.648 178.225 177.584 -0.011 0.000 1.061 111 A CA 0.061 52.083 52.037 -0.024 0.000 0.758 111 A CB -0.318 18.677 19.000 -0.008 0.000 0.991 111 A HN 1.140 nan 8.150 nan 0.000 0.502 112 A N 2.663 125.482 122.820 -0.002 0.000 2.351 112 A HA 0.530 4.851 4.320 0.001 0.000 0.257 112 A C 0.656 178.248 177.584 0.013 0.000 1.087 112 A CA -0.137 51.906 52.037 0.009 0.000 0.798 112 A CB 0.067 19.081 19.000 0.024 0.000 1.033 112 A HN 0.964 nan 8.150 nan 0.000 0.488 113 S N 1.524 117.230 115.700 0.009 0.000 2.430 113 S HA 0.399 4.869 4.470 0.001 0.000 0.289 113 S C -0.165 174.446 174.600 0.017 0.000 1.143 113 S CA -0.323 57.883 58.200 0.010 0.000 1.067 113 S CB 0.120 63.320 63.200 0.000 0.000 0.964 113 S HN 0.490 nan 8.310 nan 0.000 0.485 114 L N 5.650 126.886 121.223 0.023 0.000 2.319 114 L HA 0.450 4.790 4.340 0.001 0.000 0.280 114 L C 0.793 177.678 176.870 0.024 0.000 1.099 114 L CA -0.285 54.573 54.840 0.030 0.000 0.828 114 L CB 0.038 42.119 42.059 0.037 0.000 1.150 114 L HN 0.775 nan 8.230 nan 0.000 0.442 115 N N 0.439 119.154 118.700 0.025 0.000 3.574 115 N HA 0.158 4.899 4.740 0.001 0.000 0.340 115 N C 0.545 176.069 175.510 0.024 0.000 1.650 115 N CA -0.226 52.836 53.050 0.020 0.000 0.762 115 N CB 0.839 39.333 38.487 0.011 0.000 2.206 115 N HN 0.360 nan 8.380 nan 0.000 0.621 116 S N 0.048 115.758 115.700 0.018 0.000 2.402 116 S HA -0.053 4.417 4.470 0.001 0.000 0.229 116 S C 1.521 176.133 174.600 0.019 0.000 1.021 116 S CA 0.765 58.976 58.200 0.019 0.000 0.974 116 S CB -0.325 62.884 63.200 0.014 0.000 0.800 116 S HN 0.504 nan 8.310 nan 0.000 0.484 117 R N 0.376 120.887 120.500 0.017 0.000 2.254 117 R HA 0.387 4.728 4.340 0.001 0.000 0.195 117 R C -0.466 175.848 176.300 0.022 0.000 0.957 117 R CA 0.244 56.353 56.100 0.015 0.000 1.024 117 R CB 0.363 30.672 30.300 0.014 0.000 0.952 117 R HN 0.317 nan 8.270 nan 0.000 0.484 118 V N 0.729 120.662 119.914 0.032 0.000 2.398 118 V HA 0.707 4.828 4.120 0.001 0.000 0.282 118 V C -0.684 175.446 176.094 0.061 0.000 1.014 118 V CA -0.942 61.386 62.300 0.046 0.000 0.838 118 V CB 1.210 33.058 31.823 0.043 0.000 1.018 118 V HN 0.197 nan 8.190 nan 0.000 0.432 119 A N 3.471 126.343 122.820 0.086 0.000 2.423 119 A HA 0.981 5.302 4.320 0.001 0.000 0.304 119 A C 0.077 177.749 177.584 0.146 0.000 1.104 119 A CA -0.441 51.660 52.037 0.107 0.000 0.757 119 A CB 1.961 21.033 19.000 0.119 0.000 1.313 119 A HN 0.898 nan 8.150 nan 0.000 0.423 120 S N -0.011 115.761 115.700 0.119 0.000 2.687 120 S HA 0.701 5.172 4.470 0.001 0.000 0.283 120 S C -0.320 174.330 174.600 0.084 0.000 1.170 120 S CA -0.417 57.853 58.200 0.116 0.000 1.008 120 S CB 1.067 64.316 63.200 0.082 0.000 1.026 120 S HN 1.004 nan 8.310 nan 0.000 0.541 121 I N 1.293 121.874 120.570 0.019 0.000 2.460 121 I HA 0.458 4.629 4.170 0.001 0.000 0.298 121 I C -0.107 175.961 176.117 -0.082 0.000 0.989 121 I CA -0.164 61.051 61.300 -0.140 0.000 1.173 121 I CB 1.774 39.531 38.000 -0.404 0.000 1.338 121 I HN 0.789 nan 8.210 nan 0.000 0.456 122 S N 6.809 122.457 115.700 -0.087 0.000 2.580 122 S HA 0.432 4.902 4.470 0.001 0.000 0.274 122 S C -0.322 174.249 174.600 -0.050 0.000 1.329 122 S CA -0.647 57.523 58.200 -0.050 0.000 1.036 122 S CB 0.537 63.712 63.200 -0.042 0.000 0.919 122 S HN 0.396 nan 8.310 nan 0.000 0.515 123 L N 3.639 124.847 121.223 -0.025 0.000 2.417 123 L HA 0.364 4.704 4.340 0.001 0.000 0.268 123 L C -1.957 174.907 176.870 -0.011 0.000 1.158 123 L CA -1.947 52.887 54.840 -0.009 0.000 0.819 123 L CB -0.677 41.383 42.059 0.002 0.000 1.112 123 L HN 0.374 nan 8.230 nan 0.000 0.458 124 P HA 0.165 nan 4.420 nan 0.000 0.271 124 P C -0.222 177.073 177.300 -0.007 0.000 1.218 124 P CA -0.233 62.861 63.100 -0.010 0.000 0.780 124 P CB 0.389 32.085 31.700 -0.006 0.000 0.901 128 c N 2.118 120.687 118.600 -0.052 0.000 2.605 128 c HA 0.811 5.381 4.570 0.001 0.000 0.404 128 c C 1.427 175.453 174.090 -0.107 0.000 1.284 128 c CA 0.196 56.477 56.329 -0.081 0.000 2.199 128 c CB -0.216 42.248 42.510 -0.076 0.000 2.647 128 c HN 1.097 nan 8.230 nan 0.000 0.604 129 A N 3.257 125.979 122.820 -0.164 0.000 2.340 129 A HA 0.572 4.892 4.320 0.001 0.000 0.268 129 A C 0.444 177.921 177.584 -0.179 0.000 1.100 129 A CA -0.055 51.879 52.037 -0.172 0.000 0.803 129 A CB 0.298 19.170 19.000 -0.214 0.000 1.043 129 A HN 0.896 nan 8.150 nan 0.000 0.488 133 G N 0.492 109.259 108.800 -0.055 0.000 2.195 133 G HA2 -0.097 3.864 3.960 0.001 0.000 0.246 133 G HA3 -0.097 3.864 3.960 0.001 0.000 0.246 133 G C 0.476 175.343 174.900 -0.055 0.000 0.984 133 G CA 0.652 45.722 45.100 -0.051 0.000 0.633 133 G HN 1.726 nan 8.290 nan 0.000 0.525 134 T N 1.703 116.215 114.554 -0.070 0.000 2.870 134 T HA 0.396 4.747 4.350 0.001 0.000 0.300 134 T C 0.455 175.116 174.700 -0.064 0.000 0.989 134 T CA 0.435 62.493 62.100 -0.070 0.000 1.139 134 T CB 1.470 70.282 68.868 -0.093 0.000 0.920 134 T HN 0.514 nan 8.240 nan 0.000 0.537 135 Q N 2.657 122.431 119.800 -0.043 0.000 2.293 135 Q HA 0.274 4.614 4.340 0.001 0.000 0.263 135 Q C -1.014 174.973 176.000 -0.023 0.000 1.002 135 Q CA -0.348 55.439 55.803 -0.026 0.000 0.910 135 Q CB 0.155 28.890 28.738 -0.005 0.000 1.185 135 Q HN 0.734 nan 8.270 nan 0.000 0.401 136 c N 3.489 122.076 118.600 -0.021 0.000 2.719 136 c HA 0.626 5.197 4.570 0.001 0.000 0.327 136 c C -0.748 173.347 174.090 0.009 0.000 1.238 136 c CA -0.950 55.369 56.329 -0.018 0.000 1.727 136 c CB 1.303 43.787 42.510 -0.043 0.000 2.256 136 c HN 0.872 nan 8.230 nan 0.000 0.489 137 L N 2.406 123.640 121.223 0.018 0.000 2.298 137 L HA 0.682 5.023 4.340 0.001 0.000 0.284 137 L C -0.809 176.069 176.870 0.013 0.000 1.013 137 L CA 0.018 54.879 54.840 0.035 0.000 0.824 137 L CB 0.385 42.489 42.059 0.075 0.000 1.221 137 L HN 0.559 nan 8.230 nan 0.000 0.418 138 I N 4.314 124.873 120.570 -0.018 0.000 2.404 138 I HA 0.597 4.768 4.170 0.001 0.000 0.293 138 I C -0.253 175.826 176.117 -0.063 0.000 0.992 138 I CA -0.333 60.949 61.300 -0.029 0.000 1.149 138 I CB 1.814 39.791 38.000 -0.037 0.000 1.315 138 I HN 0.709 nan 8.210 nan 0.000 0.446 139 S N 3.594 119.256 115.700 -0.064 0.000 2.569 139 S HA 1.006 5.477 4.470 0.001 0.000 0.280 139 S C -0.513 173.975 174.600 -0.186 0.000 1.111 139 S CA -0.742 57.352 58.200 -0.176 0.000 0.887 139 S CB 2.506 65.563 63.200 -0.239 0.000 1.095 139 S HN 1.086 nan 8.310 nan 0.000 0.476 140 G N -0.025 108.585 108.800 -0.317 0.000 2.328 140 G HA2 0.392 4.353 3.960 0.001 0.000 0.295 140 G HA3 0.392 4.353 3.960 0.001 0.000 0.295 140 G C -1.288 173.397 174.900 -0.358 0.000 1.413 140 G CA -0.805 44.118 45.100 -0.294 0.000 0.817 140 G HN 0.639 nan 8.290 nan 0.000 0.546 141 W N 1.173 122.437 121.300 -0.061 0.000 3.223 141 W HA 0.378 5.038 4.660 0.001 0.000 0.389 141 W C 1.080 177.611 176.519 0.021 0.000 1.118 141 W CA -0.047 57.227 57.345 -0.119 0.000 1.902 141 W CB 0.747 29.950 29.460 -0.429 0.000 1.094 141 W HN 0.776 nan 8.180 nan 0.000 0.666 142 G N 1.174 110.098 108.800 0.208 0.000 2.616 142 G HA2 -0.037 3.924 3.960 0.001 0.000 0.268 142 G HA3 -0.037 3.924 3.960 0.001 0.000 0.268 142 G C -0.094 174.740 174.900 -0.111 0.000 1.213 142 G CA -0.481 44.722 45.100 0.172 0.000 0.926 142 G HN 0.022 nan 8.290 nan 0.000 0.523 143 N N -1.083 117.367 118.700 -0.416 0.000 2.357 143 N HA 0.016 4.756 4.740 0.001 0.000 0.257 143 N C 1.433 176.775 175.510 -0.280 0.000 1.250 143 N CA 0.881 53.518 53.050 -0.689 0.000 0.862 143 N CB 0.864 38.961 38.487 -0.650 0.000 1.066 143 N HN 0.451 nan 8.380 nan 0.000 0.468 144 T N -0.710 113.707 114.554 -0.229 0.000 3.069 144 T HA 0.230 4.581 4.350 0.001 0.000 0.252 144 T C 0.057 174.711 174.700 -0.077 0.000 1.053 144 T CA -0.024 62.008 62.100 -0.113 0.000 0.964 144 T CB 0.076 68.896 68.868 -0.080 0.000 1.005 144 T HN 0.215 nan 8.240 nan 0.000 0.532 145 K N 1.802 122.150 120.400 -0.086 0.000 2.203 145 K HA 0.489 4.809 4.320 0.001 0.000 0.251 145 K C 1.002 177.584 176.600 -0.031 0.000 0.944 145 K CA -0.370 55.890 56.287 -0.045 0.000 0.829 145 K CB 1.828 34.310 32.500 -0.031 0.000 1.125 145 K HN 0.189 nan 8.250 nan 0.000 0.430 146 S N -0.449 115.244 115.700 -0.012 0.000 2.478 146 S HA 0.055 4.526 4.470 0.001 0.000 0.222 146 S C 0.320 174.925 174.600 0.009 0.000 1.008 146 S CA 0.016 58.217 58.200 0.001 0.000 0.928 146 S CB 0.170 63.374 63.200 0.006 0.000 0.781 146 S HN 0.359 nan 8.310 nan 0.000 0.518 147 S N 1.063 116.766 115.700 0.006 0.000 2.756 147 S HA 0.732 5.202 4.470 0.001 0.000 0.303 147 S C 0.112 174.720 174.600 0.012 0.000 1.135 147 S CA -0.294 57.913 58.200 0.012 0.000 1.066 147 S CB 0.977 64.184 63.200 0.012 0.000 1.008 147 S HN 1.121 nan 8.310 nan 0.000 0.482 148 G N 2.236 111.048 108.800 0.020 0.000 2.631 148 G HA2 -0.063 3.898 3.960 0.001 0.000 0.504 148 G HA3 -0.063 3.898 3.960 0.001 0.000 0.504 148 G C -0.799 174.118 174.900 0.028 0.000 1.306 148 G CA -0.890 44.227 45.100 0.028 0.000 0.897 148 G HN 0.697 nan 8.290 nan 0.000 0.520 149 T N 0.406 114.991 114.554 0.051 0.000 2.786 149 T HA 0.686 5.036 4.350 0.001 0.000 0.283 149 T C -0.230 174.513 174.700 0.071 0.000 0.992 149 T CA 0.324 62.479 62.100 0.090 0.000 0.954 149 T CB 1.513 70.491 68.868 0.182 0.000 0.934 149 T HN 1.353 nan 8.240 nan 0.000 0.440 150 S N 2.948 118.634 115.700 -0.024 0.000 2.614 150 S HA 0.427 4.898 4.470 0.001 0.000 0.259 150 S C -1.651 172.883 174.600 -0.109 0.000 1.118 150 S CA -0.609 57.594 58.200 0.006 0.000 1.065 150 S CB 0.253 63.450 63.200 -0.005 0.000 1.121 150 S HN 0.594 nan 8.310 nan 0.000 0.458 151 Y N 4.607 124.939 120.300 0.054 0.000 2.353 151 Y HA 0.440 4.990 4.550 0.001 0.000 0.340 151 Y C -1.739 174.203 175.900 0.069 0.000 0.972 151 Y CA -1.636 56.508 58.100 0.072 0.000 1.157 151 Y CB 0.927 39.435 38.460 0.081 0.000 1.157 151 Y HN 0.472 nan 8.280 nan 0.000 0.495 152 P HA 0.130 nan 4.420 nan 0.000 0.274 152 P C -0.334 177.080 177.300 0.190 0.000 1.231 152 P CA -0.259 62.922 63.100 0.135 0.000 0.790 152 P CB 1.408 33.161 31.700 0.088 0.000 0.951 153 D N -0.492 119.999 120.400 0.152 0.000 2.333 153 D HA 0.021 4.661 4.640 0.001 0.000 0.208 153 D C 0.680 177.127 176.300 0.244 0.000 0.984 153 D CA 0.666 54.755 54.000 0.148 0.000 0.873 153 D CB 0.189 41.040 40.800 0.085 0.000 0.935 153 D HN 0.254 nan 8.370 nan 0.000 0.521 154 V N -1.589 118.465 119.914 0.234 0.000 2.881 154 V HA 0.404 4.524 4.120 0.001 0.000 0.316 154 V C 0.164 176.279 176.094 0.034 0.000 1.070 154 V CA -1.184 61.245 62.300 0.215 0.000 0.976 154 V CB 2.186 34.068 31.823 0.097 0.000 1.038 154 V HN -0.123 nan 8.190 nan 0.000 0.446 155 L N 2.500 123.626 121.223 -0.163 0.000 2.513 155 L HA 0.290 4.631 4.340 0.001 0.000 0.272 155 L C 0.131 176.756 176.870 -0.409 0.000 1.187 155 L CA 0.255 54.706 54.840 -0.648 0.000 0.895 155 L CB 0.641 42.350 42.059 -0.583 0.000 1.147 155 L HN 0.747 nan 8.230 nan 0.000 0.483 156 K N 2.695 122.828 120.400 -0.445 0.000 2.164 156 K HA 0.466 4.787 4.320 0.001 0.000 0.258 156 K C -1.055 175.301 176.600 -0.406 0.000 0.951 156 K CA -0.214 55.870 56.287 -0.338 0.000 0.844 156 K CB 1.668 34.030 32.500 -0.230 0.000 1.099 156 K HN 0.497 nan 8.250 nan 0.000 0.435 157 c N 2.235 120.509 118.600 -0.543 0.000 2.667 157 c HA 0.750 5.320 4.570 0.001 0.000 0.323 157 c C -1.352 172.389 174.090 -0.581 0.000 1.214 157 c CA -0.822 55.119 56.329 -0.646 0.000 1.721 157 c CB 1.159 43.071 42.510 -0.998 0.000 2.275 157 c HN 0.716 nan 8.230 nan 0.000 0.491 158 L N 2.377 123.432 121.223 -0.279 0.000 2.543 158 L HA 0.460 4.800 4.340 0.001 0.000 0.265 158 L C -0.932 175.989 176.870 0.084 0.000 0.945 158 L CA -0.150 54.672 54.840 -0.031 0.000 0.869 158 L CB 1.129 43.196 42.059 0.014 0.000 1.294 158 L HN 0.610 nan 8.230 nan 0.000 0.405 159 K N 4.091 124.616 120.400 0.209 0.000 2.285 159 K HA 0.808 5.128 4.320 0.001 0.000 0.286 159 K C -0.807 175.919 176.600 0.209 0.000 1.072 159 K CA -0.196 56.202 56.287 0.186 0.000 0.913 159 K CB 1.271 33.891 32.500 0.201 0.000 1.067 159 K HN 0.682 nan 8.250 nan 0.000 0.479 160 A N 4.936 127.813 122.820 0.095 0.000 2.488 160 A HA 0.537 4.857 4.320 0.001 0.000 0.298 160 A C -2.763 174.760 177.584 -0.101 0.000 1.044 160 A CA -1.659 50.368 52.037 -0.017 0.000 0.693 160 A CB 1.217 20.223 19.000 0.010 0.000 1.272 160 A HN 0.376 nan 8.150 nan 0.000 0.402 161 P HA 0.374 nan 4.420 nan 0.000 0.274 161 P C -0.444 176.803 177.300 -0.089 0.000 1.231 161 P CA -0.097 62.920 63.100 -0.138 0.000 0.790 161 P CB 0.498 32.096 31.700 -0.170 0.000 0.951 162 I N 2.214 122.753 120.570 -0.051 0.000 2.517 162 I HA 0.069 4.240 4.170 0.001 0.000 0.285 162 I C 0.859 176.977 176.117 0.001 0.000 1.106 162 I CA -0.117 61.188 61.300 0.008 0.000 1.402 162 I CB -0.172 37.761 38.000 -0.112 0.000 1.399 162 I HN 0.107 nan 8.210 nan 0.000 0.535 163 L N 5.451 126.707 121.223 0.056 0.000 2.439 163 L HA 0.275 4.615 4.340 0.001 0.000 0.259 163 L C 0.841 177.735 176.870 0.041 0.000 1.129 163 L CA -0.520 54.337 54.840 0.028 0.000 0.803 163 L CB 1.080 43.162 42.059 0.037 0.000 1.161 163 L HN 0.690 nan 8.230 nan 0.000 0.462 164 S N -0.812 114.901 115.700 0.021 0.000 2.572 164 S HA -0.042 4.428 4.470 0.001 0.000 0.279 164 S C 0.753 175.380 174.600 0.044 0.000 1.341 164 S CA -0.338 57.875 58.200 0.023 0.000 1.043 164 S CB 1.094 64.301 63.200 0.011 0.000 0.887 164 S HN 0.789 nan 8.310 nan 0.000 0.516 165 D N 2.915 123.342 120.400 0.045 0.000 2.412 165 D HA -0.262 4.379 4.640 0.001 0.000 0.191 165 D C 1.787 178.117 176.300 0.051 0.000 1.019 165 D CA 2.725 56.757 54.000 0.053 0.000 0.866 165 D CB -0.887 39.934 40.800 0.036 0.000 0.966 165 D HN 0.593 nan 8.370 nan 0.000 0.459 166 S N -0.985 114.736 115.700 0.035 0.000 2.382 166 S HA -0.160 4.311 4.470 0.001 0.000 0.228 166 S C 2.161 176.776 174.600 0.026 0.000 1.027 166 S CA 1.630 59.847 58.200 0.029 0.000 0.991 166 S CB -0.529 62.682 63.200 0.019 0.000 0.823 166 S HN 0.592 nan 8.310 nan 0.000 0.469 167 S N 0.548 116.262 115.700 0.023 0.000 2.383 167 S HA -0.120 4.351 4.470 0.001 0.000 0.227 167 S C 2.091 176.701 174.600 0.018 0.000 1.026 167 S CA 0.960 59.168 58.200 0.012 0.000 0.981 167 S CB -1.080 62.125 63.200 0.008 0.000 0.818 167 S HN 0.590 nan 8.310 nan 0.000 0.472 168 c N 2.073 120.704 118.600 0.052 0.000 2.432 168 c HA 0.093 4.664 4.570 0.001 0.000 0.277 168 c C 2.700 176.866 174.090 0.126 0.000 1.249 168 c CA 1.169 57.554 56.329 0.094 0.000 1.725 168 c CB -1.167 41.410 42.510 0.112 0.000 2.028 168 c HN 0.661 nan 8.230 nan 0.000 0.477 169 K N 0.871 121.331 120.400 0.101 0.000 2.296 169 K HA -0.053 4.268 4.320 0.001 0.000 0.200 169 K C 2.172 178.816 176.600 0.072 0.000 1.048 169 K CA 1.458 57.813 56.287 0.113 0.000 0.966 169 K CB -0.103 32.450 32.500 0.089 0.000 0.754 169 K HN 0.711 nan 8.250 nan 0.000 0.466 170 S N 0.819 116.535 115.700 0.027 0.000 2.406 170 S HA -0.046 4.425 4.470 0.001 0.000 0.228 170 S C 2.269 176.832 174.600 -0.061 0.000 1.020 170 S CA 0.744 58.940 58.200 -0.006 0.000 0.965 170 S CB -0.114 63.078 63.200 -0.014 0.000 0.798 170 S HN 0.249 nan 8.310 nan 0.000 0.488 171 A N 0.490 123.229 122.820 -0.134 0.000 1.969 171 A HA 0.168 4.489 4.320 0.001 0.000 0.218 171 A C 0.705 177.988 177.584 -0.502 0.000 1.169 171 A CA 0.641 52.448 52.037 -0.382 0.000 0.635 171 A CB -0.545 18.109 19.000 -0.577 0.000 0.810 171 A HN 0.692 nan 8.150 nan 0.000 0.445 172 Y N -0.193 120.139 120.300 0.054 0.000 2.511 172 Y HA 0.299 4.850 4.550 0.001 0.000 0.356 172 Y C -2.629 173.330 175.900 0.099 0.000 1.002 172 Y CA -2.699 55.465 58.100 0.107 0.000 1.127 172 Y CB 0.675 39.242 38.460 0.178 0.000 1.137 172 Y HN 0.122 nan 8.280 nan 0.000 0.652 173 P HA 0.061 nan 4.420 nan 0.000 0.263 173 P C 1.069 178.438 177.300 0.116 0.000 1.195 173 P CA 1.340 64.507 63.100 0.112 0.000 0.762 173 P CB 0.934 32.673 31.700 0.065 0.000 0.799 174 G N 3.383 112.244 108.800 0.101 0.000 2.184 174 G HA2 -0.318 3.642 3.960 0.001 0.000 0.264 174 G HA3 -0.318 3.642 3.960 0.001 0.000 0.264 174 G C 0.763 175.714 174.900 0.085 0.000 0.975 174 G CA 0.285 45.431 45.100 0.076 0.000 0.642 174 G HN 0.566 nan 8.290 nan 0.000 0.536 175 Q N -0.752 119.134 119.800 0.144 0.000 2.350 175 Q HA 0.345 4.686 4.340 0.001 0.000 0.225 175 Q C 0.838 176.961 176.000 0.205 0.000 0.878 175 Q CA 0.071 55.963 55.803 0.149 0.000 0.935 175 Q CB 0.921 29.787 28.738 0.213 0.000 1.099 175 Q HN 0.521 nan 8.270 nan 0.000 0.527 176 I N 2.479 123.175 120.570 0.210 0.000 2.365 176 I HA 0.148 4.318 4.170 0.001 0.000 0.291 176 I C 0.839 177.036 176.117 0.134 0.000 1.004 176 I CA 0.085 61.502 61.300 0.195 0.000 1.311 176 I CB 0.847 38.952 38.000 0.174 0.000 1.401 176 I HN 0.062 nan 8.210 nan 0.000 0.491 177 T N 1.107 115.740 114.554 0.131 0.000 2.922 177 T HA 0.258 4.609 4.350 0.001 0.000 0.281 177 T C 1.254 176.011 174.700 0.094 0.000 1.005 177 T CA -0.080 62.077 62.100 0.095 0.000 0.982 177 T CB 1.326 70.243 68.868 0.082 0.000 1.158 177 T HN 0.590 nan 8.240 nan 0.000 0.566 178 S N 0.455 116.195 115.700 0.067 0.000 2.442 178 S HA -0.114 4.357 4.470 0.001 0.000 0.236 178 S C 1.168 175.810 174.600 0.071 0.000 1.007 178 S CA 0.661 58.894 58.200 0.055 0.000 0.965 178 S CB -0.759 62.452 63.200 0.019 0.000 0.773 178 S HN 0.705 nan 8.310 nan 0.000 0.504 179 N N 1.000 119.755 118.700 0.092 0.000 2.314 179 N HA 0.333 5.073 4.740 0.001 0.000 0.200 179 N C -0.245 175.397 175.510 0.220 0.000 1.135 179 N CA 0.314 53.450 53.050 0.144 0.000 0.835 179 N CB 0.112 38.704 38.487 0.176 0.000 0.989 179 N HN 0.560 nan 8.380 nan 0.000 0.478 180 M N 0.161 119.876 119.600 0.192 0.000 2.591 180 M HA 0.470 4.951 4.480 0.001 0.000 0.306 180 M C -1.000 175.445 176.300 0.242 0.000 1.190 180 M CA -1.061 54.340 55.300 0.168 0.000 0.889 180 M CB 2.446 35.118 32.600 0.121 0.000 1.728 180 M HN -0.056 nan 8.290 nan 0.000 0.458 181 F N -0.957 119.040 119.950 0.079 0.000 2.629 181 F HA 0.857 5.384 4.527 0.001 0.000 0.316 181 F C -1.464 174.383 175.800 0.078 0.000 1.081 181 F CA -1.161 56.881 58.000 0.070 0.000 0.954 181 F CB 0.931 39.973 39.000 0.069 0.000 1.337 181 F HN 0.489 nan 8.300 nan 0.000 0.474 182 c N 2.075 120.799 118.600 0.206 0.000 2.366 182 c HA 0.925 5.495 4.570 0.001 0.000 0.345 182 c C 0.006 174.279 174.090 0.304 0.000 1.209 182 c CA -0.251 56.161 56.329 0.138 0.000 2.050 182 c CB 0.537 43.103 42.510 0.093 0.000 2.359 182 c HN 1.029 nan 8.230 nan 0.000 0.527 183 A N 2.153 125.141 122.820 0.280 0.000 2.446 183 A HA 0.648 4.969 4.320 0.001 0.000 0.282 183 A C -1.459 176.198 177.584 0.121 0.000 1.102 183 A CA -0.360 51.782 52.037 0.174 0.000 0.737 183 A CB 0.304 19.343 19.000 0.064 0.000 1.212 183 A HN 0.790 nan 8.150 nan 0.000 0.434 184 Y N 2.913 123.243 120.300 0.050 0.000 2.404 184 Y HA 0.282 4.833 4.550 0.001 0.000 0.344 184 Y C 1.278 177.192 175.900 0.023 0.000 0.995 184 Y CA -0.320 57.800 58.100 0.034 0.000 1.201 184 Y CB 1.027 39.505 38.460 0.029 0.000 1.151 184 Y HN 0.677 nan 8.280 nan 0.000 0.517 185 L N 2.053 123.344 121.223 0.114 0.000 2.187 185 L HA -0.227 4.114 4.340 0.001 0.000 0.213 185 L C 2.192 179.105 176.870 0.072 0.000 1.100 185 L CA 1.645 56.524 54.840 0.065 0.000 0.765 185 L CB -0.219 41.860 42.059 0.033 0.000 0.904 185 L HN 0.731 nan 8.230 nan 0.000 0.437 186 E N 0.356 120.620 120.200 0.107 0.000 2.502 186 E HA 0.123 4.473 4.350 0.001 0.000 0.194 186 E C 0.754 177.389 176.600 0.058 0.000 1.062 186 E CA 0.432 56.874 56.400 0.071 0.000 0.867 186 E CB 0.003 29.740 29.700 0.063 0.000 0.888 186 E HN 0.223 nan 8.360 nan 0.000 0.510 187 G N 1.805 110.657 108.800 0.087 0.000 3.391 187 G HA2 -0.250 3.711 3.960 0.001 0.000 0.675 187 G HA3 -0.250 3.711 3.960 0.001 0.000 0.675 187 G C -0.779 174.139 174.900 0.029 0.000 0.899 187 G CA -0.230 44.909 45.100 0.065 0.000 0.755 187 G HN 0.353 nan 8.290 nan 0.000 0.475 188 K N 0.290 120.684 120.400 -0.010 0.000 7.156 188 K HA 0.098 4.419 4.320 0.001 0.000 0.723 188 K C -0.268 176.424 176.600 0.153 0.000 2.501 188 K CA 1.340 57.642 56.287 0.025 0.000 1.807 188 K CB -0.326 32.102 32.500 -0.120 0.000 1.947 188 K HN 1.157 nan 8.250 nan 0.000 0.300 189 D N -0.371 120.098 120.400 0.115 0.000 2.764 189 D HA 0.397 5.037 4.640 0.001 0.000 0.293 189 D C -1.174 175.186 176.300 0.100 0.000 1.287 189 D CA 0.055 54.132 54.000 0.128 0.000 0.768 189 D CB 1.297 42.155 40.800 0.096 0.000 1.288 189 D HN 0.390 nan 8.370 nan 0.000 0.426 190 S N -0.436 115.336 115.700 0.121 0.000 2.646 190 S HA 0.783 5.253 4.470 0.001 0.000 0.276 190 S C -0.001 174.636 174.600 0.063 0.000 1.222 190 S CA -0.494 57.767 58.200 0.101 0.000 1.014 190 S CB 1.570 64.868 63.200 0.164 0.000 0.991 190 S HN 0.647 nan 8.310 nan 0.000 0.533 191 c N 0.672 119.311 118.600 0.064 0.000 3.321 191 c HA 0.490 5.060 4.570 0.001 0.000 0.363 191 c C -1.069 173.084 174.090 0.105 0.000 1.705 191 c CA -0.673 55.691 56.329 0.058 0.000 1.298 191 c CB 1.329 43.847 42.510 0.012 0.000 2.086 191 c HN 0.981 nan 8.230 nan 0.000 0.438 192 Q N 1.174 121.047 119.800 0.121 0.000 2.262 192 Q HA 0.333 4.673 4.340 0.001 0.000 0.298 192 Q C 0.921 177.099 176.000 0.297 0.000 1.083 192 Q CA 1.170 57.097 55.803 0.206 0.000 0.962 192 Q CB -0.409 28.469 28.738 0.234 0.000 1.104 192 Q HN 1.511 nan 8.270 nan 0.000 0.376 193 G N 3.264 112.258 108.800 0.324 0.000 2.218 193 G HA2 -0.209 3.751 3.960 0.001 0.000 0.216 193 G HA3 -0.209 3.751 3.960 0.001 0.000 0.216 193 G C 0.376 175.512 174.900 0.393 0.000 0.994 193 G CA 0.100 45.449 45.100 0.416 0.000 0.637 193 G HN 0.584 nan 8.290 nan 0.000 0.505 194 D N 1.047 121.609 120.400 0.269 0.000 2.333 194 D HA 0.163 4.804 4.640 0.001 0.000 0.208 194 D C 1.328 177.744 176.300 0.194 0.000 0.984 194 D CA 0.711 54.841 54.000 0.217 0.000 0.873 194 D CB 0.093 40.982 40.800 0.148 0.000 0.935 194 D HN 0.359 nan 8.370 nan 0.000 0.521 195 S N -0.274 115.545 115.700 0.200 0.000 2.599 195 S HA 0.227 4.698 4.470 0.001 0.000 0.303 195 S C 1.577 176.220 174.600 0.072 0.000 1.267 195 S CA 0.871 59.180 58.200 0.180 0.000 1.055 195 S CB 0.747 64.118 63.200 0.286 0.000 0.790 195 S HN 0.490 nan 8.310 nan 0.000 0.500 196 G N 2.187 111.018 108.800 0.052 0.000 2.234 196 G HA2 -0.201 3.759 3.960 0.001 0.000 0.260 196 G HA3 -0.201 3.759 3.960 0.001 0.000 0.260 196 G C 0.421 175.367 174.900 0.076 0.000 0.987 196 G CA 0.008 45.115 45.100 0.012 0.000 0.625 196 G HN 1.147 nan 8.290 nan 0.000 0.532 197 G N 0.497 109.368 108.800 0.117 0.000 2.599 197 G HA2 0.600 4.560 3.960 0.001 0.000 0.264 197 G HA3 0.600 4.560 3.960 0.001 0.000 0.264 197 G C -2.051 172.935 174.900 0.144 0.000 1.200 197 G CA -0.496 44.685 45.100 0.135 0.000 0.896 197 G HN 0.263 nan 8.290 nan 0.000 0.536 198 P HA 0.287 nan 4.420 nan 0.000 0.275 198 P C -0.601 176.761 177.300 0.104 0.000 1.228 198 P CA -0.375 62.818 63.100 0.155 0.000 0.786 198 P CB 1.478 33.346 31.700 0.281 0.000 0.927 199 V N 3.728 123.681 119.914 0.065 0.000 2.357 199 V HA 0.205 4.326 4.120 0.001 0.000 0.281 199 V C -0.001 176.099 176.094 0.010 0.000 1.015 199 V CA -0.636 61.664 62.300 -0.001 0.000 0.827 199 V CB 1.771 33.543 31.823 -0.084 0.000 1.018 199 V HN 0.221 nan 8.190 nan 0.000 0.432 200 V N 4.079 123.992 119.914 -0.002 0.000 2.347 200 V HA 0.446 4.566 4.120 0.001 0.000 0.280 200 V C -0.138 175.936 176.094 -0.033 0.000 1.021 200 V CA -0.284 61.987 62.300 -0.047 0.000 0.847 200 V CB 1.418 33.181 31.823 -0.099 0.000 0.990 200 V HN 0.973 nan 8.190 nan 0.000 0.444 201 c N 2.686 121.255 118.600 -0.051 0.000 2.396 201 c HA 0.549 5.119 4.570 0.001 0.000 0.321 201 c C 0.962 175.020 174.090 -0.053 0.000 1.233 201 c CA -0.834 55.464 56.329 -0.052 0.000 1.440 201 c CB 0.593 43.054 42.510 -0.081 0.000 2.110 201 c HN 0.976 nan 8.230 nan 0.000 0.473 202 S N 1.501 117.178 115.700 -0.038 0.000 3.559 202 S HA -0.103 4.367 4.470 0.001 0.000 0.369 202 S C 1.284 175.863 174.600 -0.036 0.000 0.987 202 S CA 1.702 59.882 58.200 -0.033 0.000 1.187 202 S CB -1.421 61.756 63.200 -0.039 0.000 0.914 202 S HN 2.383 nan 8.310 nan 0.000 0.480 203 G N -1.071 107.707 108.800 -0.037 0.000 2.179 203 G HA2 -0.330 3.631 3.960 0.001 0.000 0.260 203 G HA3 -0.330 3.631 3.960 0.001 0.000 0.260 203 G C -0.012 174.841 174.900 -0.079 0.000 0.977 203 G CA 1.017 46.089 45.100 -0.047 0.000 0.641 203 G HN 0.683 nan 8.290 nan 0.000 0.533 210 Q N 1.782 121.597 119.800 0.024 0.000 2.376 210 Q HA 0.472 4.812 4.340 0.001 0.000 0.206 210 Q C 0.683 176.829 176.000 0.244 0.000 0.921 210 Q CA 0.894 56.731 55.803 0.056 0.000 0.911 210 Q CB 1.442 30.137 28.738 -0.071 0.000 1.032 210 Q HN 0.733 nan 8.270 nan 0.000 0.510 211 G N 0.046 109.004 108.800 0.264 0.000 2.672 211 G HA2 0.689 4.650 3.960 0.001 0.000 0.292 211 G HA3 0.689 4.650 3.960 0.001 0.000 0.292 211 G C -1.282 173.742 174.900 0.207 0.000 1.375 211 G CA -0.575 44.736 45.100 0.351 0.000 0.890 211 G HN 0.023 nan 8.290 nan 0.000 0.476 212 I N 0.639 121.338 120.570 0.214 0.000 2.499 212 I HA 0.230 4.401 4.170 0.001 0.000 0.288 212 I C -0.146 176.123 176.117 0.253 0.000 1.048 212 I CA -1.072 60.341 61.300 0.190 0.000 1.062 212 I CB 2.444 40.517 38.000 0.122 0.000 1.238 212 I HN 0.128 nan 8.210 nan 0.000 0.426 213 V N 5.202 125.279 119.914 0.271 0.000 2.420 213 V HA -0.037 4.083 4.120 0.001 0.000 0.274 213 V C 0.875 177.034 176.094 0.108 0.000 1.003 213 V CA 0.742 63.167 62.300 0.208 0.000 1.092 213 V CB 0.457 32.413 31.823 0.221 0.000 1.002 213 V HN 0.968 nan 8.190 nan 0.000 0.473 214 S N 5.423 121.086 115.700 -0.061 0.000 2.783 214 S HA 0.354 4.825 4.470 0.001 0.000 0.205 214 S C 0.219 174.908 174.600 0.149 0.000 0.910 214 S CA 0.069 58.352 58.200 0.138 0.000 0.861 214 S CB 0.452 63.727 63.200 0.125 0.000 0.830 214 S HN 0.865 nan 8.310 nan 0.000 0.630 215 W N -0.149 120.990 121.300 -0.269 0.000 3.069 215 W HA 0.670 5.330 4.660 0.001 0.000 0.390 215 W C -0.289 176.056 176.519 -0.290 0.000 1.130 215 W CA -0.396 56.790 57.345 -0.265 0.000 1.138 215 W CB 0.269 29.565 29.460 -0.274 0.000 1.497 215 W HN 0.685 nan 8.180 nan 0.000 0.600 216 G N 0.110 108.939 108.800 0.049 0.000 2.328 216 G HA2 0.364 4.325 3.960 0.001 0.000 0.299 216 G HA3 0.364 4.325 3.960 0.001 0.000 0.299 216 G C -1.943 173.068 174.900 0.186 0.000 1.435 216 G CA -0.236 44.808 45.100 -0.094 0.000 0.865 216 G HN 0.639 nan 8.290 nan 0.000 0.601 220 c N 1.042 119.674 118.600 0.053 0.000 3.246 220 c HA 0.797 5.367 4.570 0.001 0.000 0.204 220 c C -0.576 173.538 174.090 0.040 0.000 1.879 220 c CA -0.660 55.695 56.329 0.044 0.000 1.318 220 c CB -0.848 41.680 42.510 0.031 0.000 2.288 220 c HN 0.627 nan 8.230 nan 0.000 0.530 221 Q N 0.035 119.860 119.800 0.042 0.000 2.985 221 Q HA 0.092 4.433 4.340 0.001 0.000 0.218 221 Q C -1.127 174.891 176.000 0.029 0.000 1.013 221 Q CA -0.330 55.493 55.803 0.033 0.000 0.946 221 Q CB 0.536 29.294 28.738 0.033 0.000 2.194 221 Q HN 0.588 nan 8.270 nan 0.000 0.539 222 K N 1.897 122.308 120.400 0.019 0.000 2.484 222 K HA 0.041 4.361 4.320 0.001 0.000 0.280 222 K C 0.347 176.942 176.600 -0.007 0.000 1.013 222 K CA 0.584 56.879 56.287 0.013 0.000 1.029 222 K CB 0.184 32.689 32.500 0.008 0.000 0.902 222 K HN 0.631 nan 8.250 nan 0.000 0.481 223 N N 2.106 120.797 118.700 -0.014 0.000 2.778 223 N HA -0.166 4.574 4.740 0.001 0.000 0.249 223 N C -1.164 174.274 175.510 -0.121 0.000 1.069 223 N CA 1.013 54.028 53.050 -0.058 0.000 0.831 223 N CB -0.271 38.177 38.487 -0.065 0.000 1.142 223 N HN 0.556 nan 8.380 nan 0.000 0.573 224 K N 0.396 120.754 120.400 -0.069 0.000 2.679 224 K HA 0.349 4.670 4.320 0.001 0.000 0.188 224 K C -2.446 174.184 176.600 0.049 0.000 1.055 224 K CA -1.214 55.031 56.287 -0.071 0.000 1.006 224 K CB 1.822 34.326 32.500 0.006 0.000 1.317 224 K HN 0.080 nan 8.250 nan 0.000 0.584 225 P HA 0.058 nan 4.420 nan 0.000 0.272 225 P C 0.542 177.866 177.300 0.040 0.000 1.240 225 P CA -0.224 62.923 63.100 0.078 0.000 0.791 225 P CB 0.646 32.389 31.700 0.072 0.000 0.978 226 G N -0.241 108.552 108.800 -0.012 0.000 2.544 226 G HA2 0.406 4.366 3.960 0.001 0.000 0.242 226 G HA3 0.406 4.366 3.960 0.001 0.000 0.242 226 G C -0.696 173.854 174.900 -0.582 0.000 1.247 226 G CA -0.306 44.621 45.100 -0.288 0.000 0.840 226 G HN 0.336 nan 8.290 nan 0.000 0.578 227 V N 1.729 121.013 119.914 -1.051 0.000 2.495 227 V HA 0.462 4.583 4.120 0.001 0.000 0.298 227 V C -1.021 174.327 176.094 -1.242 0.000 1.031 227 V CA -0.762 60.830 62.300 -1.179 0.000 0.871 227 V CB 0.958 31.683 31.823 -1.830 0.000 0.988 227 V HN 0.627 nan 8.190 nan 0.000 0.432 228 Y N 0.717 120.639 120.300 -0.631 0.000 2.446 228 Y HA 0.507 5.058 4.550 0.001 0.000 0.345 228 Y C 0.818 176.489 175.900 -0.382 0.000 0.984 228 Y CA -0.868 56.884 58.100 -0.579 0.000 1.058 228 Y CB 1.916 39.754 38.460 -1.037 0.000 1.220 228 Y HN 0.544 nan 8.280 nan 0.000 0.455 229 T N 2.875 117.436 114.554 0.013 0.000 2.834 229 T HA 0.060 4.410 4.350 0.001 0.000 0.298 229 T C 0.123 174.999 174.700 0.294 0.000 0.966 229 T CA -0.464 61.721 62.100 0.142 0.000 1.141 229 T CB 0.092 69.019 68.868 0.099 0.000 0.905 229 T HN 0.392 nan 8.240 nan 0.000 0.535 230 K N 4.237 124.882 120.400 0.410 0.000 2.142 230 K HA 0.196 4.517 4.320 0.001 0.000 0.250 230 K C 1.114 177.963 176.600 0.415 0.000 1.148 230 K CA -0.315 56.267 56.287 0.492 0.000 1.040 230 K CB -0.236 32.503 32.500 0.399 0.000 1.569 230 K HN 0.395 nan 8.250 nan 0.000 0.361 231 V N 2.584 122.730 119.914 0.387 0.000 2.546 231 V HA -0.381 3.740 4.120 0.001 0.000 0.254 231 V C 2.300 178.560 176.094 0.276 0.000 1.076 231 V CA 1.979 64.500 62.300 0.369 0.000 1.087 231 V CB -1.167 30.797 31.823 0.234 0.000 0.674 231 V HN 0.966 nan 8.190 nan 0.000 0.470 232 c N 0.144 118.835 118.600 0.152 0.000 2.419 232 c HA -0.045 4.526 4.570 0.001 0.000 0.283 232 c C 2.229 176.322 174.090 0.005 0.000 1.373 232 c CA 0.529 56.894 56.329 0.061 0.000 1.781 232 c CB -1.624 40.891 42.510 0.008 0.000 1.886 232 c HN 0.576 nan 8.230 nan 0.000 0.520 233 N N 0.054 118.708 118.700 -0.076 0.000 2.494 233 N HA 0.043 4.784 4.740 0.001 0.000 0.182 233 N C 0.748 176.006 175.510 -0.420 0.000 1.076 233 N CA 1.006 53.864 53.050 -0.319 0.000 0.908 233 N CB -0.344 37.813 38.487 -0.548 0.000 0.967 233 N HN 0.751 nan 8.380 nan 0.000 0.449 234 Y N -1.129 119.247 120.300 0.127 0.000 2.481 234 Y HA 0.252 4.803 4.550 0.001 0.000 0.247 234 Y C 1.856 177.902 175.900 0.242 0.000 1.151 234 Y CA -0.275 57.963 58.100 0.229 0.000 1.238 234 Y CB 0.155 38.783 38.460 0.278 0.000 1.179 234 Y HN -0.211 nan 8.280 nan 0.000 0.524 235 V N -0.640 119.411 119.914 0.228 0.000 2.324 235 V HA -0.318 3.802 4.120 0.001 0.000 0.250 235 V C 2.115 178.274 176.094 0.108 0.000 1.060 235 V CA 2.441 64.825 62.300 0.140 0.000 1.042 235 V CB -0.764 31.103 31.823 0.073 0.000 0.650 235 V HN 0.363 nan 8.190 nan 0.000 0.450 236 S N -1.355 114.419 115.700 0.123 0.000 2.356 236 S HA -0.262 4.208 4.470 0.001 0.000 0.223 236 S C 1.505 176.184 174.600 0.133 0.000 1.032 236 S CA 1.847 60.107 58.200 0.100 0.000 1.005 236 S CB -0.527 62.733 63.200 0.100 0.000 0.867 236 S HN 0.785 nan 8.310 nan 0.000 0.449 237 W N 2.409 123.751 121.300 0.069 0.000 2.335 237 W HA -0.087 4.574 4.660 0.001 0.000 0.311 237 W C 1.737 178.269 176.519 0.022 0.000 1.213 237 W CA 1.036 58.428 57.345 0.079 0.000 1.274 237 W CB -0.620 28.969 29.460 0.215 0.000 1.148 237 W HN 0.196 nan 8.180 nan 0.000 0.498 238 I N 0.795 121.292 120.570 -0.121 0.000 2.163 238 I HA -0.363 3.808 4.170 0.001 0.000 0.243 238 I C 2.456 178.320 176.117 -0.421 0.000 1.085 238 I CA 1.793 62.846 61.300 -0.412 0.000 1.347 238 I CB -0.631 37.292 38.000 -0.128 0.000 1.044 238 I HN -0.031 nan 8.210 nan 0.000 0.408 239 K N 0.173 120.433 120.400 -0.234 0.000 2.057 239 K HA -0.248 4.073 4.320 0.001 0.000 0.206 239 K C 2.153 178.610 176.600 -0.238 0.000 1.050 239 K CA 1.482 57.640 56.287 -0.215 0.000 0.935 239 K CB -0.239 32.195 32.500 -0.110 0.000 0.715 239 K HN 0.186 nan 8.250 nan 0.000 0.439 240 Q N 1.042 120.721 119.800 -0.202 0.000 2.119 240 Q HA -0.090 4.251 4.340 0.001 0.000 0.201 240 Q C 1.748 177.598 176.000 -0.249 0.000 0.972 240 Q CA 1.997 57.701 55.803 -0.166 0.000 0.847 240 Q CB -0.343 28.348 28.738 -0.079 0.000 0.903 240 Q HN 0.144 nan 8.270 nan 0.000 0.433 241 T N 0.509 114.809 114.554 -0.424 0.000 2.737 241 T HA -0.056 4.295 4.350 0.001 0.000 0.265 241 T C 1.484 175.859 174.700 -0.543 0.000 1.038 241 T CA 1.251 63.047 62.100 -0.507 0.000 1.144 241 T CB -0.173 68.162 68.868 -0.887 0.000 0.866 241 T HN 0.172 nan 8.240 nan 0.000 0.434 242 I N 1.640 121.752 120.570 -0.762 0.000 2.394 242 I HA 0.007 4.177 4.170 0.001 0.000 0.251 242 I C 2.540 178.397 176.117 -0.434 0.000 1.136 242 I CA 0.264 60.934 61.300 -1.050 0.000 1.425 242 I CB -0.828 36.465 38.000 -1.179 0.000 1.079 242 I HN 0.170 nan 8.210 nan 0.000 0.425 243 A N -1.179 121.469 122.820 -0.287 0.000 2.066 243 A HA -0.026 4.294 4.320 0.001 0.000 0.218 243 A C 2.288 179.834 177.584 -0.063 0.000 1.157 243 A CA 1.460 53.420 52.037 -0.128 0.000 0.670 243 A CB -0.383 18.552 19.000 -0.109 0.000 0.804 243 A HN 0.363 nan 8.150 nan 0.000 0.453 244 S N -0.145 115.507 115.700 -0.081 0.000 2.539 244 S HA 0.187 4.658 4.470 0.001 0.000 0.221 244 S C 0.458 175.079 174.600 0.035 0.000 0.987 244 S CA -0.501 57.686 58.200 -0.022 0.000 0.929 244 S CB 0.036 63.215 63.200 -0.035 0.000 0.832 244 S HN 0.571 nan 8.310 nan 0.000 0.492 245 N N 0.000 118.754 118.700 0.090 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.186 53.050 0.226 0.000 0.885 245 N CB 0.000 38.683 38.487 0.327 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667