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 3gy7_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 0.000 176.094 176.117 -0.038 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 4.185 124.094 119.914 -0.008 0.000 2.427 17 V HA 0.683 4.807 4.120 0.006 0.000 0.286 17 V C 1.166 177.266 176.094 0.009 0.000 1.034 17 V CA 0.558 62.854 62.300 -0.006 0.000 0.893 17 V CB 1.314 33.139 31.823 0.003 0.000 0.982 17 V HN 1.138 nan 8.190 nan 0.000 0.452 18 G N 3.538 112.338 108.800 0.001 0.000 2.160 18 G HA2 -0.155 3.809 3.960 0.006 0.000 0.251 18 G HA3 -0.155 3.809 3.960 0.006 0.000 0.251 18 G C 0.486 175.404 174.900 0.030 0.000 1.008 18 G CA 0.281 45.383 45.100 0.004 0.000 0.724 18 G HN 1.286 nan 8.290 nan 0.000 0.514 19 G N -0.700 108.120 108.800 0.032 0.000 2.641 19 G HA2 0.857 4.821 3.960 0.006 0.000 0.239 19 G HA3 0.857 4.821 3.960 0.006 0.000 0.239 19 G C -0.303 174.677 174.900 0.133 0.000 1.402 19 G CA -0.427 44.714 45.100 0.068 0.000 1.046 19 G HN 1.331 nan 8.290 nan 0.000 0.565 20 Y N -3.205 117.074 120.300 -0.034 0.000 2.588 20 Y HA 0.669 5.221 4.550 0.004 0.000 0.343 20 Y C -0.212 175.661 175.900 -0.046 0.000 1.065 20 Y CA -1.306 56.774 58.100 -0.034 0.000 1.038 20 Y CB 0.773 39.216 38.460 -0.028 0.000 1.297 20 Y HN 0.403 nan 8.280 nan 0.000 0.467 21 T N 1.771 116.355 114.554 0.050 0.000 2.799 21 T HA 0.062 4.415 4.350 0.006 0.000 0.296 21 T C 0.799 175.476 174.700 -0.037 0.000 0.947 21 T CA -0.247 61.828 62.100 -0.041 0.000 1.141 21 T CB 0.329 69.208 68.868 0.020 0.000 0.891 21 T HN 0.919 nan 8.240 nan 0.000 0.533 22 c N 2.745 121.225 118.600 -0.201 0.000 2.429 22 c HA 0.331 4.905 4.570 0.006 0.000 0.277 22 c C 1.701 175.788 174.090 -0.005 0.000 1.262 22 c CA 0.493 56.725 56.329 -0.162 0.000 1.733 22 c CB -1.626 40.737 42.510 -0.245 0.000 2.010 22 c HN 1.252 nan 8.230 nan 0.000 0.483 23 G N -0.672 108.116 108.800 -0.021 0.000 2.770 23 G HA2 0.400 4.364 3.960 0.006 0.000 0.686 23 G HA3 0.400 4.364 3.960 0.006 0.000 0.686 23 G C -0.499 174.395 174.900 -0.011 0.000 1.180 23 G CA -0.487 44.616 45.100 0.005 0.000 0.767 23 G HN 1.030 nan 8.290 nan 0.000 0.646 24 A N 1.450 124.275 122.820 0.008 0.000 2.548 24 A HA 0.551 4.875 4.320 0.006 0.000 0.247 24 A C 1.352 178.939 177.584 0.005 0.000 1.067 24 A CA 1.180 53.227 52.037 0.017 0.000 0.757 24 A CB -0.560 18.457 19.000 0.029 0.000 0.996 24 A HN 2.172 nan 8.150 nan 0.000 0.504 25 N N 0.345 119.044 118.700 -0.000 0.000 2.741 25 N HA -0.228 4.516 4.740 0.006 0.000 0.251 25 N C 0.762 176.252 175.510 -0.033 0.000 1.112 25 N CA 1.230 54.273 53.050 -0.011 0.000 0.750 25 N CB -1.595 36.897 38.487 0.008 0.000 1.119 25 N HN 0.952 nan 8.380 nan 0.000 0.561 26 T N -4.270 110.253 114.554 -0.051 0.000 3.081 26 T HA 0.202 4.556 4.350 0.006 0.000 0.255 26 T C 0.562 175.204 174.700 -0.096 0.000 1.113 26 T CA 0.416 62.488 62.100 -0.045 0.000 1.082 26 T CB 0.457 69.314 68.868 -0.020 0.000 0.939 26 T HN 0.049 nan 8.240 nan 0.000 0.506 27 V N 3.650 123.443 119.914 -0.201 0.000 2.260 27 V HA 0.311 4.435 4.120 0.006 0.000 0.263 27 V C -1.706 174.068 176.094 -0.533 0.000 1.036 27 V CA -1.639 60.394 62.300 -0.445 0.000 0.874 27 V CB 1.136 32.657 31.823 -0.502 0.000 1.116 27 V HN 0.183 nan 8.190 nan 0.000 0.454 28 P HA -0.107 nan 4.420 nan 0.000 0.226 28 P C 0.980 178.241 177.300 -0.065 0.000 1.153 28 P CA 1.015 64.045 63.100 -0.117 0.000 0.777 28 P CB 0.064 31.772 31.700 0.014 0.000 0.794 29 Y N -1.364 118.962 120.300 0.042 0.000 2.482 29 Y HA 0.380 4.933 4.550 0.005 0.000 0.270 29 Y C 1.130 177.069 175.900 0.064 0.000 1.152 29 Y CA -1.070 57.062 58.100 0.052 0.000 1.292 29 Y CB -1.280 37.206 38.460 0.044 0.000 1.070 29 Y HN -0.159 nan 8.280 nan 0.000 0.528 30 Q N 2.877 122.519 119.800 -0.264 0.000 2.297 30 Q HA 0.397 4.741 4.340 0.006 0.000 0.267 30 Q C -0.443 175.639 176.000 0.137 0.000 1.006 30 Q CA -0.415 55.349 55.803 -0.065 0.000 0.896 30 Q CB 1.103 29.689 28.738 -0.254 0.000 1.186 30 Q HN 0.361 nan 8.270 nan 0.000 0.392 31 V N 1.099 121.140 119.914 0.212 0.000 2.919 31 V HA 0.814 4.937 4.120 0.006 0.000 0.316 31 V C -0.559 175.726 176.094 0.318 0.000 1.077 31 V CA -0.776 61.663 62.300 0.230 0.000 0.977 31 V CB 2.001 33.898 31.823 0.124 0.000 1.039 31 V HN 0.727 nan 8.190 nan 0.000 0.441 32 S N 2.952 118.741 115.700 0.148 0.000 2.451 32 S HA 0.688 5.162 4.470 0.006 0.000 0.301 32 S C -0.602 173.893 174.600 -0.175 0.000 1.116 32 S CA -0.744 57.463 58.200 0.012 0.000 1.093 32 S CB 0.464 63.462 63.200 -0.338 0.000 1.017 32 S HN 0.762 nan 8.310 nan 0.000 0.482 33 L N 4.899 125.885 121.223 -0.396 0.000 2.265 33 L HA 0.492 4.836 4.340 0.006 0.000 0.288 33 L C 0.414 176.833 176.870 -0.751 0.000 1.058 33 L CA -0.556 53.907 54.840 -0.628 0.000 0.809 33 L CB 0.850 42.337 42.059 -0.954 0.000 1.179 33 L HN 0.712 nan 8.230 nan 0.000 0.429 38 G N 0.963 109.539 108.800 -0.374 0.000 2.205 38 G HA2 -0.223 3.741 3.960 0.006 0.000 0.261 38 G HA3 -0.223 3.741 3.960 0.006 0.000 0.261 38 G C -0.171 174.719 174.900 -0.018 0.000 0.980 38 G CA 1.080 46.083 45.100 -0.160 0.000 0.632 38 G HN 2.029 nan 8.290 nan 0.000 0.533 39 Y N -3.219 117.060 120.300 -0.036 0.000 2.638 39 Y HA 0.642 5.196 4.550 0.006 0.000 0.334 39 Y C -0.352 175.563 175.900 0.025 0.000 1.182 39 Y CA -1.300 56.786 58.100 -0.024 0.000 1.102 39 Y CB 0.096 38.543 38.460 -0.021 0.000 1.343 39 Y HN 0.458 nan 8.280 nan 0.000 0.463 40 H N 2.812 121.901 119.070 0.032 0.000 2.964 40 H HA 0.270 4.830 4.556 0.006 0.000 0.328 40 H C -0.027 175.418 175.328 0.196 0.000 1.030 40 H CA 0.744 56.758 56.048 -0.057 0.000 1.445 40 H CB 0.542 30.208 29.762 -0.160 0.000 1.449 40 H HN 0.682 nan 8.280 nan 0.000 0.581 41 F N 1.010 120.610 119.950 -0.583 0.000 2.880 41 F HA 0.438 4.969 4.527 0.006 0.000 0.346 41 F C -0.583 174.998 175.800 -0.364 0.000 1.054 41 F CA -0.716 57.107 58.000 -0.295 0.000 1.151 41 F CB 0.025 39.002 39.000 -0.038 0.000 1.066 41 F HN 0.482 nan 8.300 nan 0.000 0.566 42 c N 0.600 118.533 118.600 -1.111 0.000 3.312 42 c HA 0.732 5.306 4.570 0.006 0.000 0.332 42 c C 0.632 174.526 174.090 -0.328 0.000 1.340 42 c CA -0.616 55.405 56.329 -0.513 0.000 1.265 42 c CB 1.129 43.402 42.510 -0.394 0.000 1.563 42 c HN 0.705 nan 8.230 nan 0.000 0.471 43 G N 0.034 108.849 108.800 0.024 0.000 2.535 43 G HA2 0.782 4.746 3.960 0.006 0.000 0.303 43 G HA3 0.782 4.746 3.960 0.006 0.000 0.303 43 G C -0.179 174.751 174.900 0.050 0.000 1.237 43 G CA 0.293 45.486 45.100 0.155 0.000 0.986 43 G HN 1.444 nan 8.290 nan 0.000 0.494 44 G N -1.824 107.040 108.800 0.107 0.000 2.559 44 G HA2 0.528 4.492 3.960 0.006 0.000 0.291 44 G HA3 0.528 4.492 3.960 0.006 0.000 0.291 44 G C -1.368 173.623 174.900 0.151 0.000 1.424 44 G CA -0.332 44.825 45.100 0.094 0.000 0.786 44 G HN 0.860 nan 8.290 nan 0.000 0.485 45 S N -0.561 115.234 115.700 0.158 0.000 2.532 45 S HA 0.499 4.973 4.470 0.006 0.000 0.299 45 S C -0.785 173.924 174.600 0.181 0.000 1.105 45 S CA -0.482 57.846 58.200 0.214 0.000 1.018 45 S CB 1.702 65.014 63.200 0.187 0.000 1.021 45 S HN 0.723 nan 8.310 nan 0.000 0.483 46 L N 4.892 126.238 121.223 0.205 0.000 2.361 46 L HA 0.426 4.770 4.340 0.006 0.000 0.278 46 L C 0.587 177.545 176.870 0.148 0.000 1.113 46 L CA 0.302 55.243 54.840 0.169 0.000 0.849 46 L CB 0.101 42.257 42.059 0.162 0.000 1.155 46 L HN 0.819 nan 8.230 nan 0.000 0.452 47 I N 1.711 122.364 120.570 0.138 0.000 4.181 47 I HA 0.341 4.514 4.170 0.006 0.000 0.331 47 I C 0.333 176.508 176.117 0.097 0.000 1.312 47 I CA -0.163 61.194 61.300 0.095 0.000 1.146 47 I CB -0.282 37.760 38.000 0.069 0.000 1.074 47 I HN 0.713 nan 8.210 nan 0.000 0.402 48 N N 0.214 119.000 118.700 0.143 0.000 3.364 48 N HA 0.090 4.833 4.740 0.006 0.000 0.294 48 N C 0.274 175.866 175.510 0.136 0.000 1.562 48 N CA 0.050 53.179 53.050 0.131 0.000 0.862 48 N CB 0.818 39.383 38.487 0.131 0.000 1.691 48 N HN -0.057 nan 8.380 nan 0.000 0.572 49 S N -1.443 114.324 115.700 0.111 0.000 2.469 49 S HA -0.185 4.289 4.470 0.006 0.000 0.238 49 S C 1.180 175.812 174.600 0.053 0.000 0.998 49 S CA 1.231 59.477 58.200 0.076 0.000 0.957 49 S CB -0.347 62.886 63.200 0.056 0.000 0.764 49 S HN 0.679 nan 8.310 nan 0.000 0.514 50 Q N -1.156 118.690 119.800 0.076 0.000 2.103 50 Q HA 0.333 4.677 4.340 0.006 0.000 0.219 50 Q C -1.489 174.341 176.000 -0.284 0.000 0.784 50 Q CA -0.466 55.281 55.803 -0.095 0.000 1.014 50 Q CB 0.734 29.391 28.738 -0.135 0.000 1.183 50 Q HN 0.636 nan 8.270 nan 0.000 0.469 51 W N -0.203 121.101 121.300 0.007 0.000 2.998 51 W HA 0.595 5.258 4.660 0.006 0.000 0.335 51 W C -1.048 175.482 176.519 0.018 0.000 1.110 51 W CA -0.678 56.669 57.345 0.002 0.000 1.230 51 W CB 1.675 31.124 29.460 -0.019 0.000 1.405 51 W HN -0.312 nan 8.180 nan 0.000 0.493 52 V N 3.484 123.560 119.914 0.271 0.000 2.604 52 V HA 0.536 4.660 4.120 0.006 0.000 0.305 52 V C -0.556 175.659 176.094 0.202 0.000 1.043 52 V CA -1.109 61.303 62.300 0.187 0.000 0.888 52 V CB 1.791 33.679 31.823 0.109 0.000 0.995 52 V HN 0.286 nan 8.190 nan 0.000 0.429 53 V N 3.622 123.633 119.914 0.161 0.000 2.427 53 V HA 0.708 4.832 4.120 0.006 0.000 0.286 53 V C 0.222 176.382 176.094 0.111 0.000 1.034 53 V CA 0.106 62.493 62.300 0.145 0.000 0.893 53 V CB 1.446 33.347 31.823 0.130 0.000 0.982 53 V HN 0.939 nan 8.190 nan 0.000 0.452 54 S N 2.725 118.480 115.700 0.092 0.000 2.911 54 S HA 0.881 5.355 4.470 0.006 0.000 0.319 54 S C -0.470 174.128 174.600 -0.002 0.000 1.154 54 S CA 0.027 58.251 58.200 0.040 0.000 0.857 54 S CB 1.771 64.981 63.200 0.017 0.000 1.279 54 S HN 1.114 nan 8.310 nan 0.000 0.593 55 A N 0.653 123.429 122.820 -0.073 0.000 2.309 55 A HA 0.718 5.042 4.320 0.006 0.000 0.298 55 A C 1.175 178.636 177.584 -0.205 0.000 1.165 55 A CA 0.155 52.105 52.037 -0.145 0.000 0.821 55 A CB 0.339 19.194 19.000 -0.242 0.000 1.102 55 A HN 1.295 nan 8.150 nan 0.000 0.500 56 A N 1.271 123.905 122.820 -0.311 0.000 1.978 56 A HA -0.188 4.136 4.320 0.006 0.000 0.220 56 A C 1.767 179.124 177.584 -0.379 0.000 1.170 56 A CA 1.850 53.579 52.037 -0.514 0.000 0.636 56 A CB -1.002 17.250 19.000 -1.246 0.000 0.810 56 A HN 1.103 nan 8.150 nan 0.000 0.448 57 H N -2.149 116.778 119.070 -0.237 0.000 2.559 57 H HA -0.018 4.542 4.556 0.006 0.000 0.273 57 H C 1.324 176.718 175.328 0.109 0.000 1.000 57 H CA 1.230 57.307 56.048 0.049 0.000 1.195 57 H CB -0.547 29.307 29.762 0.153 0.000 1.368 57 H HN 0.412 nan 8.280 nan 0.000 0.592 58 c N 0.991 119.477 118.600 -0.190 0.000 2.626 58 c HA 0.063 4.637 4.570 0.006 0.000 0.266 58 c C 0.967 175.143 174.090 0.143 0.000 1.317 58 c CA -0.623 55.714 56.329 0.014 0.000 1.716 58 c CB -2.115 40.378 42.510 -0.027 0.000 1.819 58 c HN 0.601 nan 8.230 nan 0.000 0.578 59 Y N 4.125 124.435 120.300 0.015 0.000 2.712 59 Y HA 0.275 4.828 4.550 0.006 0.000 0.333 59 Y C 0.469 176.361 175.900 -0.012 0.000 1.225 59 Y CA 0.698 58.812 58.100 0.023 0.000 1.499 59 Y CB 0.062 38.527 38.460 0.009 0.000 1.288 59 Y HN 0.485 nan 8.280 nan 0.000 0.575 60 K N 2.637 122.331 120.400 -1.178 0.000 2.615 60 K HA 0.561 4.885 4.320 0.006 0.000 0.291 60 K C -1.279 174.765 176.600 -0.927 0.000 1.017 60 K CA -0.738 54.831 56.287 -1.196 0.000 0.882 60 K CB 0.769 32.848 32.500 -0.702 0.000 1.522 60 K HN 0.575 nan 8.250 nan 0.000 0.412 61 S N -0.614 114.751 115.700 -0.558 0.000 2.632 61 S HA 0.551 5.025 4.470 0.006 0.000 0.267 61 S C 0.923 175.398 174.600 -0.208 0.000 1.276 61 S CA 0.117 58.168 58.200 -0.248 0.000 0.998 61 S CB 0.676 63.813 63.200 -0.105 0.000 0.953 61 S HN 1.670 nan 8.310 nan 0.000 0.547 62 G N 0.473 109.198 108.800 -0.125 0.000 2.225 62 G HA2 -0.204 3.760 3.960 0.006 0.000 0.264 62 G HA3 -0.204 3.760 3.960 0.006 0.000 0.264 62 G C -0.176 174.657 174.900 -0.111 0.000 1.060 62 G CA 0.015 45.047 45.100 -0.113 0.000 0.833 62 G HN 0.797 nan 8.290 nan 0.000 0.498 63 I N 0.237 120.763 120.570 -0.075 0.000 2.441 63 I HA 0.271 4.445 4.170 0.006 0.000 0.287 63 I C 0.717 176.803 176.117 -0.052 0.000 1.049 63 I CA -0.143 61.145 61.300 -0.019 0.000 1.381 63 I CB 1.456 39.478 38.000 0.038 0.000 1.409 63 I HN 0.267 nan 8.210 nan 0.000 0.523 64 Q N 5.805 125.558 119.800 -0.080 0.000 2.307 64 Q HA 0.427 4.771 4.340 0.006 0.000 0.262 64 Q C -1.382 174.543 176.000 -0.125 0.000 0.961 64 Q CA -0.706 55.032 55.803 -0.107 0.000 0.882 64 Q CB 1.997 30.641 28.738 -0.158 0.000 1.264 64 Q HN 0.486 nan 8.270 nan 0.000 0.446 65 V N 5.097 124.963 119.914 -0.079 0.000 2.461 65 V HA 0.354 4.478 4.120 0.006 0.000 0.275 65 V C -0.038 176.042 176.094 -0.023 0.000 1.047 65 V CA -0.210 62.053 62.300 -0.061 0.000 0.955 65 V CB 1.149 32.957 31.823 -0.026 0.000 0.988 65 V HN 0.717 nan 8.190 nan 0.000 0.471 66 R N 5.146 125.621 120.500 -0.041 0.000 2.288 66 R HA 0.601 4.945 4.340 0.006 0.000 0.326 66 R C -1.140 175.228 176.300 0.112 0.000 0.959 66 R CA -0.572 55.562 56.100 0.057 0.000 0.834 66 R CB 1.265 31.476 30.300 -0.148 0.000 1.157 66 R HN 0.516 nan 8.270 nan 0.000 0.470 70 E N 0.599 120.904 120.200 0.176 0.000 2.331 70 E HA 0.342 4.696 4.350 0.006 0.000 0.272 70 E C 0.083 176.874 176.600 0.318 0.000 1.036 70 E CA -0.131 56.394 56.400 0.208 0.000 0.864 70 E CB 2.484 32.244 29.700 0.100 0.000 1.035 70 E HN 0.211 nan 8.360 nan 0.000 0.408 71 D N 1.046 121.594 120.400 0.247 0.000 3.061 71 D HA -0.059 4.584 4.640 0.006 0.000 0.243 71 D C 0.005 176.507 176.300 0.338 0.000 1.572 71 D CA -0.074 54.096 54.000 0.284 0.000 1.269 71 D CB 0.228 41.111 40.800 0.139 0.000 1.023 71 D HN 0.228 nan 8.370 nan 0.000 0.280 72 N N 1.213 120.018 118.700 0.174 0.000 2.416 72 N HA 0.038 4.782 4.740 0.006 0.000 0.265 72 N C 1.152 176.668 175.510 0.010 0.000 1.195 72 N CA 0.001 53.121 53.050 0.116 0.000 0.943 72 N CB 0.468 39.000 38.487 0.075 0.000 1.115 72 N HN 0.413 nan 8.380 nan 0.000 0.481 73 I N 0.319 120.804 120.570 -0.142 0.000 3.176 73 I HA 0.045 4.219 4.170 0.006 0.000 0.275 73 I C 0.553 176.581 176.117 -0.148 0.000 1.298 73 I CA 0.562 61.677 61.300 -0.308 0.000 1.445 73 I CB -0.072 37.493 38.000 -0.725 0.000 1.075 73 I HN 0.201 nan 8.210 nan 0.000 0.482 74 N N 0.714 119.376 118.700 -0.064 0.000 2.205 74 N HA 0.258 5.002 4.740 0.006 0.000 0.201 74 N C -0.359 175.156 175.510 0.008 0.000 1.128 74 N CA 0.278 53.313 53.050 -0.024 0.000 0.867 74 N CB 1.719 40.200 38.487 -0.011 0.000 0.996 74 N HN 0.175 nan 8.380 nan 0.000 0.503 75 V N 1.172 121.098 119.914 0.021 0.000 2.638 75 V HA 0.328 4.452 4.120 0.006 0.000 0.306 75 V C 0.010 176.131 176.094 0.044 0.000 1.052 75 V CA -0.909 61.410 62.300 0.032 0.000 0.885 75 V CB 2.684 34.524 31.823 0.028 0.000 0.999 75 V HN -0.289 nan 8.190 nan 0.000 0.424 76 V N 4.237 124.176 119.914 0.042 0.000 2.415 76 V HA 0.196 4.319 4.120 0.006 0.000 0.267 76 V C 0.946 177.042 176.094 0.002 0.000 1.042 76 V CA 0.303 62.616 62.300 0.022 0.000 1.000 76 V CB 0.583 32.406 31.823 -0.001 0.000 1.015 76 V HN 1.033 nan 8.190 nan 0.000 0.478 77 E N 3.340 123.541 120.200 0.000 0.000 2.473 77 E HA 0.293 4.647 4.350 0.006 0.000 0.204 77 E C 1.567 178.159 176.600 -0.013 0.000 0.994 77 E CA 0.641 57.042 56.400 0.003 0.000 0.945 77 E CB 0.913 30.626 29.700 0.021 0.000 0.990 77 E HN 1.011 nan 8.360 nan 0.000 0.493 78 G N 1.543 110.322 108.800 -0.035 0.000 2.260 78 G HA2 -0.192 3.772 3.960 0.006 0.000 0.179 78 G HA3 -0.192 3.772 3.960 0.006 0.000 0.179 78 G C 0.531 175.400 174.900 -0.052 0.000 1.002 78 G CA -0.101 44.971 45.100 -0.046 0.000 0.677 78 G HN 0.194 nan 8.290 nan 0.000 0.486 79 N N 0.485 119.160 118.700 -0.042 0.000 2.187 79 N HA 0.332 5.075 4.740 0.006 0.000 0.212 79 N C 0.015 175.497 175.510 -0.047 0.000 1.152 79 N CA -0.182 52.847 53.050 -0.034 0.000 0.872 79 N CB 0.668 39.152 38.487 -0.004 0.000 1.025 79 N HN 0.418 nan 8.380 nan 0.000 0.514 80 E N 1.143 121.282 120.200 -0.102 0.000 2.383 80 E HA 0.142 4.496 4.350 0.006 0.000 0.264 80 E C -0.339 176.136 176.600 -0.208 0.000 1.050 80 E CA 0.401 56.711 56.400 -0.150 0.000 0.896 80 E CB 0.611 30.101 29.700 -0.350 0.000 0.982 80 E HN 0.143 nan 8.360 nan 0.000 0.424 81 Q N 2.004 121.750 119.800 -0.090 0.000 2.310 81 Q HA 0.377 4.720 4.340 0.006 0.000 0.270 81 Q C -1.034 175.056 176.000 0.150 0.000 1.025 81 Q CA -0.255 55.510 55.803 -0.063 0.000 0.772 81 Q CB 1.530 30.266 28.738 -0.003 0.000 1.253 81 Q HN 0.492 nan 8.270 nan 0.000 0.450 82 F N 3.857 123.788 119.950 -0.032 0.000 2.388 82 F HA 0.564 5.095 4.527 0.006 0.000 0.358 82 F C 0.082 175.858 175.800 -0.041 0.000 1.122 82 F CA -0.966 57.008 58.000 -0.042 0.000 1.056 82 F CB 1.036 40.009 39.000 -0.045 0.000 1.155 82 F HN 0.288 nan 8.300 nan 0.000 0.461 83 I N 2.398 123.048 120.570 0.134 0.000 2.512 83 I HA 0.166 4.339 4.170 0.006 0.000 0.287 83 I C -0.345 175.773 176.117 0.000 0.000 1.069 83 I CA -0.509 60.819 61.300 0.046 0.000 1.056 83 I CB 2.088 40.099 38.000 0.017 0.000 1.229 83 I HN 0.423 nan 8.210 nan 0.000 0.429 84 S N 3.823 119.515 115.700 -0.014 0.000 2.572 84 S HA 0.408 4.882 4.470 0.006 0.000 0.279 84 S C 0.422 174.987 174.600 -0.058 0.000 1.341 84 S CA -0.600 57.577 58.200 -0.039 0.000 1.043 84 S CB 1.037 64.215 63.200 -0.036 0.000 0.887 84 S HN 0.682 nan 8.310 nan 0.000 0.516 85 A N 2.095 124.877 122.820 -0.063 0.000 2.440 85 A HA 0.390 4.714 4.320 0.006 0.000 0.251 85 A C 1.243 178.779 177.584 -0.079 0.000 1.089 85 A CA -0.206 51.783 52.037 -0.080 0.000 0.779 85 A CB 0.143 19.110 19.000 -0.055 0.000 1.022 85 A HN 0.915 nan 8.150 nan 0.000 0.492 86 S N 1.117 116.748 115.700 -0.114 0.000 2.483 86 S HA 0.216 4.689 4.470 0.006 0.000 0.221 86 S C 0.516 175.076 174.600 -0.067 0.000 1.030 86 S CA 0.593 58.738 58.200 -0.092 0.000 0.925 86 S CB -0.005 63.126 63.200 -0.117 0.000 0.795 86 S HN 0.790 nan 8.310 nan 0.000 0.511 87 K N 0.097 120.448 120.400 -0.082 0.000 2.562 87 K HA 0.524 4.848 4.320 0.006 0.000 0.267 87 K C -1.867 174.750 176.600 0.028 0.000 0.938 87 K CA -0.343 55.935 56.287 -0.015 0.000 0.840 87 K CB 1.995 34.486 32.500 -0.014 0.000 1.390 87 K HN 0.097 nan 8.250 nan 0.000 0.428 88 S N 2.392 118.164 115.700 0.119 0.000 2.526 88 S HA 0.633 5.107 4.470 0.006 0.000 0.293 88 S C -0.916 173.802 174.600 0.197 0.000 1.092 88 S CA -0.691 57.622 58.200 0.188 0.000 0.980 88 S CB 0.938 64.307 63.200 0.281 0.000 1.048 88 S HN 0.454 nan 8.310 nan 0.000 0.483 89 I N 2.540 123.253 120.570 0.238 0.000 2.493 89 I HA 0.301 4.475 4.170 0.006 0.000 0.279 89 I C -0.642 175.646 176.117 0.286 0.000 1.045 89 I CA -0.695 60.749 61.300 0.239 0.000 1.106 89 I CB 1.597 39.755 38.000 0.263 0.000 1.216 89 I HN 0.247 nan 8.210 nan 0.000 0.459 90 V N 5.124 125.131 119.914 0.154 0.000 2.686 90 V HA 0.052 4.176 4.120 0.006 0.000 0.295 90 V C 0.792 176.962 176.094 0.127 0.000 1.055 90 V CA -0.261 62.095 62.300 0.093 0.000 1.050 90 V CB 0.822 32.616 31.823 -0.048 0.000 0.984 90 V HN 0.613 nan 8.190 nan 0.000 0.482 91 H N 7.879 126.882 119.070 -0.110 0.000 3.064 91 H HA -0.002 4.558 4.556 0.008 0.000 0.329 91 H C -1.406 173.818 175.328 -0.172 0.000 1.020 91 H CA -0.782 55.003 56.048 -0.438 0.000 1.402 91 H CB 1.492 30.856 29.762 -0.664 0.000 1.379 91 H HN 0.422 nan 8.280 nan 0.000 0.594 92 P HA -0.093 nan 4.420 nan 0.000 0.219 92 P C 0.619 177.914 177.300 -0.009 0.000 1.146 92 P CA 0.991 63.969 63.100 -0.204 0.000 0.808 92 P CB 0.388 31.938 31.700 -0.250 0.000 0.779 93 S N -1.993 113.828 115.700 0.202 0.000 2.575 93 S HA 0.099 4.572 4.470 0.006 0.000 0.237 93 S C 0.215 174.922 174.600 0.178 0.000 0.975 93 S CA -0.658 57.658 58.200 0.194 0.000 0.960 93 S CB -0.881 62.435 63.200 0.193 0.000 0.822 93 S HN 0.197 nan 8.310 nan 0.000 0.472 94 Y N 3.550 123.894 120.300 0.074 0.000 2.632 94 Y HA 0.122 4.675 4.550 0.005 0.000 0.329 94 Y C 0.217 176.109 175.900 -0.013 0.000 1.174 94 Y CA 0.069 58.170 58.100 0.001 0.000 1.469 94 Y CB 0.285 38.745 38.460 -0.001 0.000 1.242 94 Y HN 0.082 nan 8.280 nan 0.000 0.540 95 N N 3.982 122.356 118.700 -0.543 0.000 2.476 95 N HA 0.045 4.789 4.740 0.006 0.000 0.257 95 N C 0.213 175.184 175.510 -0.899 0.000 0.970 95 N CA 0.142 52.837 53.050 -0.593 0.000 0.938 95 N CB 1.543 39.861 38.487 -0.282 0.000 1.144 95 N HN 0.816 nan 8.380 nan 0.000 0.500 96 S N 2.789 117.938 115.700 -0.918 0.000 2.481 96 S HA -0.042 4.432 4.470 0.006 0.000 0.231 96 S C 1.104 175.522 174.600 -0.303 0.000 0.996 96 S CA 0.627 58.470 58.200 -0.595 0.000 0.942 96 S CB -0.197 62.846 63.200 -0.261 0.000 0.768 96 S HN 0.652 nan 8.310 nan 0.000 0.520 97 N N 1.511 120.039 118.700 -0.286 0.000 2.173 97 N HA -0.042 4.702 4.740 0.006 0.000 0.184 97 N C 1.792 177.138 175.510 -0.274 0.000 1.025 97 N CA 1.575 54.489 53.050 -0.227 0.000 0.852 97 N CB -0.223 38.158 38.487 -0.177 0.000 0.998 97 N HN 0.698 nan 8.380 nan 0.000 0.427 98 T N -1.400 112.987 114.554 -0.278 0.000 3.065 98 T HA 0.241 4.595 4.350 0.006 0.000 0.252 98 T C 0.952 175.438 174.700 -0.356 0.000 1.099 98 T CA -0.093 61.827 62.100 -0.300 0.000 1.063 98 T CB -0.049 68.701 68.868 -0.197 0.000 0.948 98 T HN 0.178 nan 8.240 nan 0.000 0.506 99 L N -0.239 120.812 121.223 -0.287 0.000 4.496 99 L HA -0.178 4.166 4.340 0.006 0.000 0.419 99 L C 0.173 177.064 176.870 0.035 0.000 1.139 99 L CA 0.175 54.949 54.840 -0.110 0.000 0.975 99 L CB -2.391 39.519 42.059 -0.248 0.000 2.099 99 L HN 0.383 nan 8.230 nan 0.000 0.818 100 N N 2.264 120.946 118.700 -0.030 0.000 2.454 100 N HA 0.077 4.821 4.740 0.006 0.000 0.260 100 N C 0.690 176.252 175.510 0.087 0.000 1.218 100 N CA 0.762 53.833 53.050 0.036 0.000 0.904 100 N CB 0.239 38.721 38.487 -0.008 0.000 1.065 100 N HN 0.248 nan 8.380 nan 0.000 0.462 101 N N 1.070 119.815 118.700 0.075 0.000 2.756 101 N HA -0.221 4.523 4.740 0.006 0.000 0.248 101 N C -1.288 174.193 175.510 -0.048 0.000 1.062 101 N CA 0.401 53.402 53.050 -0.083 0.000 0.696 101 N CB -1.103 37.248 38.487 -0.225 0.000 0.946 101 N HN 0.642 nan 8.380 nan 0.000 0.548 102 D N 1.327 121.736 120.400 0.015 0.000 2.551 102 D HA 0.424 5.068 4.640 0.006 0.000 0.223 102 D C 0.015 176.206 176.300 -0.182 0.000 1.144 102 D CA 0.083 54.076 54.000 -0.010 0.000 1.025 102 D CB -0.215 40.697 40.800 0.187 0.000 1.085 102 D HN 0.513 nan 8.370 nan 0.000 0.506 103 I N 1.849 122.238 120.570 -0.302 0.000 2.752 103 I HA 0.418 4.591 4.170 0.006 0.000 0.295 103 I C -1.819 174.249 176.117 -0.081 0.000 1.219 103 I CA -0.808 60.353 61.300 -0.232 0.000 1.030 103 I CB 1.776 39.507 38.000 -0.450 0.000 1.259 103 I HN 0.118 nan 8.210 nan 0.000 0.423 104 M N 7.406 127.056 119.600 0.084 0.000 2.470 104 M HA 0.541 5.025 4.480 0.006 0.000 0.285 104 M C -2.240 174.228 176.300 0.280 0.000 1.213 104 M CA -0.655 54.777 55.300 0.220 0.000 0.901 104 M CB 2.357 35.023 32.600 0.111 0.000 1.718 104 M HN 0.529 nan 8.290 nan 0.000 0.469 105 L N 4.270 125.693 121.223 0.333 0.000 2.325 105 L HA 0.638 4.982 4.340 0.006 0.000 0.278 105 L C -1.113 175.963 176.870 0.343 0.000 1.023 105 L CA -0.675 54.354 54.840 0.315 0.000 0.811 105 L CB 2.036 44.220 42.059 0.208 0.000 1.249 105 L HN 0.644 nan 8.230 nan 0.000 0.431 106 I N 2.975 123.725 120.570 0.300 0.000 2.436 106 I HA 0.343 4.516 4.170 0.006 0.000 0.289 106 I C -0.355 175.693 176.117 -0.115 0.000 1.010 106 I CA -0.587 60.780 61.300 0.112 0.000 1.098 106 I CB 2.000 40.041 38.000 0.068 0.000 1.266 106 I HN 0.488 nan 8.210 nan 0.000 0.434 107 K N 6.768 126.888 120.400 -0.467 0.000 2.156 107 K HA 0.584 4.908 4.320 0.006 0.000 0.271 107 K C -0.907 175.402 176.600 -0.486 0.000 0.995 107 K CA -0.596 55.105 56.287 -0.977 0.000 0.890 107 K CB 1.094 32.755 32.500 -1.398 0.000 1.073 107 K HN 0.544 nan 8.250 nan 0.000 0.454 108 L N 4.681 125.649 121.223 -0.425 0.000 2.371 108 L HA 0.167 4.510 4.340 0.006 0.000 0.272 108 L C 1.389 178.135 176.870 -0.207 0.000 1.124 108 L CA -0.222 54.480 54.840 -0.231 0.000 0.816 108 L CB 0.840 42.807 42.059 -0.154 0.000 1.129 108 L HN 0.721 nan 8.230 nan 0.000 0.448 109 K N 0.793 121.114 120.400 -0.131 0.000 2.147 109 K HA -0.072 4.252 4.320 0.006 0.000 0.205 109 K C 0.471 177.022 176.600 -0.081 0.000 1.049 109 K CA 1.027 57.254 56.287 -0.099 0.000 0.936 109 K CB 0.085 32.547 32.500 -0.065 0.000 0.722 109 K HN 0.775 nan 8.250 nan 0.000 0.446 110 S N -0.976 114.680 115.700 -0.072 0.000 2.564 110 S HA 0.631 5.105 4.470 0.006 0.000 0.274 110 S C -0.776 173.794 174.600 -0.049 0.000 1.124 110 S CA -1.201 56.968 58.200 -0.051 0.000 0.869 110 S CB 2.063 65.244 63.200 -0.031 0.000 1.105 110 S HN 0.114 nan 8.310 nan 0.000 0.472 111 A N 1.501 124.301 122.820 -0.033 0.000 2.477 111 A HA 0.671 4.994 4.320 0.006 0.000 0.246 111 A C 0.846 178.426 177.584 -0.006 0.000 1.078 111 A CA -0.027 51.999 52.037 -0.018 0.000 0.770 111 A CB -0.623 18.378 19.000 0.000 0.000 1.011 111 A HN 1.701 nan 8.150 nan 0.000 0.494 112 A N 2.247 125.069 122.820 0.004 0.000 2.406 112 A HA 0.473 4.797 4.320 0.006 0.000 0.243 112 A C 0.843 178.437 177.584 0.016 0.000 1.082 112 A CA 0.455 52.500 52.037 0.014 0.000 0.786 112 A CB 0.055 19.072 19.000 0.029 0.000 1.029 112 A HN 1.363 nan 8.150 nan 0.000 0.495 113 S N 1.022 116.730 115.700 0.013 0.000 2.430 113 S HA 0.502 4.976 4.470 0.006 0.000 0.289 113 S C -0.384 174.228 174.600 0.020 0.000 1.143 113 S CA -0.537 57.670 58.200 0.012 0.000 1.067 113 S CB -0.662 62.539 63.200 0.002 0.000 0.964 113 S HN 0.469 nan 8.310 nan 0.000 0.485 114 L N 5.776 127.014 121.223 0.025 0.000 2.289 114 L HA 0.571 4.915 4.340 0.006 0.000 0.285 114 L C 0.111 176.997 176.870 0.027 0.000 1.049 114 L CA -0.666 54.194 54.840 0.033 0.000 0.804 114 L CB 1.005 43.088 42.059 0.041 0.000 1.195 114 L HN 0.827 nan 8.230 nan 0.000 0.428 115 N N -0.392 118.325 118.700 0.029 0.000 3.439 115 N HA 0.222 4.966 4.740 0.006 0.000 0.313 115 N C -0.101 175.427 175.510 0.030 0.000 1.598 115 N CA -0.799 52.265 53.050 0.024 0.000 0.830 115 N CB 0.817 39.314 38.487 0.016 0.000 1.849 115 N HN 0.137 nan 8.380 nan 0.000 0.598 116 S N -1.155 114.560 115.700 0.025 0.000 2.428 116 S HA 0.058 4.532 4.470 0.006 0.000 0.230 116 S C 1.306 175.923 174.600 0.029 0.000 1.014 116 S CA 0.699 58.916 58.200 0.029 0.000 0.957 116 S CB -0.364 62.850 63.200 0.023 0.000 0.784 116 S HN 0.378 nan 8.310 nan 0.000 0.499 117 R N 0.046 120.560 120.500 0.023 0.000 2.223 117 R HA 0.174 4.518 4.340 0.006 0.000 0.198 117 R C -0.404 175.910 176.300 0.024 0.000 0.984 117 R CA 0.436 56.547 56.100 0.018 0.000 1.018 117 R CB 0.440 30.749 30.300 0.014 0.000 0.945 117 R HN 0.136 nan 8.270 nan 0.000 0.479 118 V N 0.980 120.914 119.914 0.034 0.000 2.443 118 V HA 0.651 4.775 4.120 0.006 0.000 0.293 118 V C -0.741 175.391 176.094 0.063 0.000 1.021 118 V CA -0.778 61.550 62.300 0.047 0.000 0.848 118 V CB 1.481 33.329 31.823 0.042 0.000 0.998 118 V HN 0.189 nan 8.190 nan 0.000 0.424 119 A N 3.382 126.256 122.820 0.091 0.000 2.574 119 A HA 0.863 5.186 4.320 0.006 0.000 0.297 119 A C -0.199 177.478 177.584 0.155 0.000 1.062 119 A CA -0.359 51.743 52.037 0.109 0.000 0.686 119 A CB 1.914 20.980 19.000 0.109 0.000 1.285 119 A HN 1.011 nan 8.150 nan 0.000 0.403 120 S N 0.544 116.318 115.700 0.123 0.000 2.603 120 S HA 0.638 5.111 4.470 0.006 0.000 0.268 120 S C -0.094 174.562 174.600 0.093 0.000 1.317 120 S CA -0.257 58.016 58.200 0.121 0.000 1.012 120 S CB 0.886 64.138 63.200 0.085 0.000 0.926 120 S HN 1.256 nan 8.310 nan 0.000 0.539 121 I N 1.435 122.020 120.570 0.025 0.000 2.412 121 I HA 0.410 4.583 4.170 0.006 0.000 0.296 121 I C 0.001 176.067 176.117 -0.085 0.000 0.987 121 I CA -0.089 61.127 61.300 -0.139 0.000 1.180 121 I CB 1.724 39.409 38.000 -0.525 0.000 1.340 121 I HN 0.796 nan 8.210 nan 0.000 0.455 122 S N 6.673 122.325 115.700 -0.080 0.000 2.572 122 S HA 0.387 4.861 4.470 0.006 0.000 0.279 122 S C -0.024 174.547 174.600 -0.049 0.000 1.341 122 S CA -0.489 57.683 58.200 -0.047 0.000 1.043 122 S CB 0.256 63.434 63.200 -0.037 0.000 0.887 122 S HN 0.462 nan 8.310 nan 0.000 0.516 123 L N 4.041 125.251 121.223 -0.023 0.000 2.436 123 L HA 0.303 4.647 4.340 0.006 0.000 0.265 123 L C -1.838 175.028 176.870 -0.007 0.000 1.168 123 L CA -1.902 52.936 54.840 -0.005 0.000 0.815 123 L CB -0.039 42.026 42.059 0.009 0.000 1.109 123 L HN 0.384 nan 8.230 nan 0.000 0.462 124 P HA 0.113 nan 4.420 nan 0.000 0.272 124 P C -0.431 176.867 177.300 -0.002 0.000 1.223 124 P CA -0.262 62.836 63.100 -0.004 0.000 0.784 124 P CB 0.653 32.354 31.700 0.002 0.000 0.923 128 c N 2.327 120.904 118.600 -0.039 0.000 2.644 128 c HA 0.745 5.319 4.570 0.006 0.000 0.417 128 c C 1.546 175.578 174.090 -0.096 0.000 1.304 128 c CA 0.320 56.612 56.329 -0.061 0.000 2.035 128 c CB -0.587 41.891 42.510 -0.054 0.000 2.673 128 c HN 1.098 nan 8.230 nan 0.000 0.602 129 A N 3.652 126.381 122.820 -0.152 0.000 2.332 129 A HA 0.609 4.933 4.320 0.006 0.000 0.258 129 A C 0.395 177.857 177.584 -0.202 0.000 1.087 129 A CA -0.041 51.888 52.037 -0.181 0.000 0.802 129 A CB 0.313 19.174 19.000 -0.233 0.000 1.042 129 A HN 0.891 nan 8.150 nan 0.000 0.489 133 G N 0.683 109.439 108.800 -0.073 0.000 2.234 133 G HA2 -0.097 3.867 3.960 0.006 0.000 0.235 133 G HA3 -0.097 3.867 3.960 0.006 0.000 0.235 133 G C 0.538 175.399 174.900 -0.066 0.000 0.997 133 G CA 0.588 45.651 45.100 -0.061 0.000 0.623 133 G HN 1.678 nan 8.290 nan 0.000 0.514 134 T N 1.977 116.479 114.554 -0.085 0.000 2.870 134 T HA 0.420 4.774 4.350 0.006 0.000 0.300 134 T C 0.328 174.981 174.700 -0.078 0.000 0.989 134 T CA 0.324 62.375 62.100 -0.082 0.000 1.139 134 T CB 1.488 70.294 68.868 -0.104 0.000 0.920 134 T HN 0.448 nan 8.240 nan 0.000 0.537 135 Q N 1.928 121.697 119.800 -0.051 0.000 2.286 135 Q HA 0.360 4.703 4.340 0.006 0.000 0.257 135 Q C -1.031 174.951 176.000 -0.031 0.000 0.941 135 Q CA -0.443 55.340 55.803 -0.033 0.000 0.912 135 Q CB 0.391 29.127 28.738 -0.003 0.000 1.192 135 Q HN 0.761 nan 8.270 nan 0.000 0.410 136 c N 3.005 121.588 118.600 -0.028 0.000 2.848 136 c HA 0.617 5.191 4.570 0.006 0.000 0.317 136 c C -0.848 173.249 174.090 0.012 0.000 1.260 136 c CA -0.973 55.343 56.329 -0.022 0.000 1.656 136 c CB 1.244 43.720 42.510 -0.056 0.000 2.174 136 c HN 0.846 nan 8.230 nan 0.000 0.479 137 L N 2.197 123.437 121.223 0.028 0.000 2.305 137 L HA 0.712 5.056 4.340 0.006 0.000 0.284 137 L C -0.811 176.075 176.870 0.027 0.000 1.013 137 L CA 0.016 54.887 54.840 0.053 0.000 0.819 137 L CB 0.370 42.483 42.059 0.091 0.000 1.227 137 L HN 0.571 nan 8.230 nan 0.000 0.417 138 I N 4.218 124.787 120.570 -0.001 0.000 2.441 138 I HA 0.651 4.825 4.170 0.006 0.000 0.295 138 I C -0.294 175.791 176.117 -0.053 0.000 0.994 138 I CA -0.350 60.940 61.300 -0.017 0.000 1.144 138 I CB 1.959 39.946 38.000 -0.022 0.000 1.314 138 I HN 0.735 nan 8.210 nan 0.000 0.445 139 S N 3.205 118.867 115.700 -0.063 0.000 2.579 139 S HA 1.001 5.475 4.470 0.006 0.000 0.272 139 S C -0.568 173.915 174.600 -0.195 0.000 1.141 139 S CA -0.701 57.388 58.200 -0.185 0.000 0.843 139 S CB 2.438 65.487 63.200 -0.251 0.000 1.122 139 S HN 1.150 nan 8.310 nan 0.000 0.468 140 G N -0.204 108.387 108.800 -0.348 0.000 2.313 140 G HA2 0.386 4.350 3.960 0.006 0.000 0.296 140 G HA3 0.386 4.350 3.960 0.006 0.000 0.296 140 G C -1.467 173.199 174.900 -0.389 0.000 1.356 140 G CA -0.792 44.122 45.100 -0.309 0.000 0.833 140 G HN 0.641 nan 8.290 nan 0.000 0.552 141 W N 1.258 122.513 121.300 -0.074 0.000 3.067 141 W HA 0.409 5.075 4.660 0.010 0.000 0.417 141 W C 1.011 177.533 176.519 0.004 0.000 1.029 141 W CA -0.109 57.149 57.345 -0.144 0.000 1.992 141 W CB 0.852 30.035 29.460 -0.462 0.000 1.122 141 W HN 0.799 nan 8.180 nan 0.000 0.681 142 G N 1.097 110.011 108.800 0.190 0.000 2.621 142 G HA2 -0.038 3.926 3.960 0.006 0.000 0.271 142 G HA3 -0.038 3.926 3.960 0.006 0.000 0.271 142 G C 0.038 174.809 174.900 -0.216 0.000 1.236 142 G CA -0.448 44.734 45.100 0.138 0.000 0.958 142 G HN -0.051 nan 8.290 nan 0.000 0.512 143 N N -0.779 117.581 118.700 -0.566 0.000 2.356 143 N HA -0.030 4.714 4.740 0.006 0.000 0.252 143 N C 1.481 176.817 175.510 -0.290 0.000 1.241 143 N CA 0.850 53.470 53.050 -0.716 0.000 0.861 143 N CB 0.876 39.047 38.487 -0.528 0.000 1.075 143 N HN 0.480 nan 8.380 nan 0.000 0.461 144 T N -0.596 113.822 114.554 -0.226 0.000 3.069 144 T HA 0.236 4.590 4.350 0.006 0.000 0.252 144 T C 0.244 174.902 174.700 -0.071 0.000 1.053 144 T CA 0.078 62.112 62.100 -0.109 0.000 0.964 144 T CB 0.044 68.868 68.868 -0.073 0.000 1.005 144 T HN 0.343 nan 8.240 nan 0.000 0.532 145 K N 0.882 121.234 120.400 -0.080 0.000 2.270 145 K HA 0.507 4.831 4.320 0.006 0.000 0.255 145 K C 0.689 177.275 176.600 -0.025 0.000 0.936 145 K CA -0.462 55.802 56.287 -0.039 0.000 0.809 145 K CB 2.006 34.489 32.500 -0.028 0.000 1.131 145 K HN -0.019 nan 8.250 nan 0.000 0.427 146 S N 1.232 116.928 115.700 -0.006 0.000 2.414 146 S HA 0.008 4.482 4.470 0.006 0.000 0.227 146 S C 0.368 174.975 174.600 0.013 0.000 1.022 146 S CA 0.743 58.947 58.200 0.007 0.000 0.958 146 S CB 0.253 63.461 63.200 0.013 0.000 0.797 146 S HN 0.509 nan 8.310 nan 0.000 0.493 147 S N 0.854 116.560 115.700 0.010 0.000 2.530 147 S HA 0.671 5.144 4.470 0.006 0.000 0.322 147 S C 0.130 174.740 174.600 0.016 0.000 1.085 147 S CA -0.197 58.012 58.200 0.015 0.000 1.096 147 S CB 0.986 64.195 63.200 0.014 0.000 0.988 147 S HN 0.931 nan 8.310 nan 0.000 0.466 148 G N 2.802 111.616 108.800 0.023 0.000 2.615 148 G HA2 -0.101 3.863 3.960 0.006 0.000 0.218 148 G HA3 -0.101 3.863 3.960 0.006 0.000 0.218 148 G C -0.729 174.190 174.900 0.031 0.000 1.339 148 G CA -0.533 44.585 45.100 0.030 0.000 0.884 148 G HN 0.815 nan 8.290 nan 0.000 0.559 149 T N -0.068 114.513 114.554 0.045 0.000 2.991 149 T HA 0.675 5.029 4.350 0.006 0.000 0.303 149 T C -0.712 174.030 174.700 0.070 0.000 1.015 149 T CA 0.406 62.544 62.100 0.063 0.000 1.007 149 T CB 1.661 70.629 68.868 0.167 0.000 1.034 149 T HN 1.544 nan 8.240 nan 0.000 0.446 150 S N 2.484 118.183 115.700 -0.001 0.000 2.649 150 S HA 0.600 5.074 4.470 0.006 0.000 0.274 150 S C -1.805 172.766 174.600 -0.048 0.000 1.176 150 S CA -0.597 57.630 58.200 0.044 0.000 0.988 150 S CB 0.551 63.761 63.200 0.017 0.000 1.071 150 S HN 0.578 nan 8.310 nan 0.000 0.478 151 Y N 4.794 125.124 120.300 0.051 0.000 2.330 151 Y HA 0.498 5.053 4.550 0.008 0.000 0.336 151 Y C -1.640 174.298 175.900 0.063 0.000 1.036 151 Y CA -1.544 56.596 58.100 0.066 0.000 1.125 151 Y CB 1.318 39.823 38.460 0.075 0.000 1.194 151 Y HN 0.515 nan 8.280 nan 0.000 0.469 152 P HA 0.152 nan 4.420 nan 0.000 0.279 152 P C -0.533 176.887 177.300 0.201 0.000 1.252 152 P CA -0.283 62.900 63.100 0.140 0.000 0.811 152 P CB 1.745 33.495 31.700 0.083 0.000 1.035 153 D N -0.507 119.990 120.400 0.162 0.000 2.338 153 D HA 0.031 4.674 4.640 0.006 0.000 0.208 153 D C 0.823 177.281 176.300 0.264 0.000 0.997 153 D CA 0.742 54.835 54.000 0.155 0.000 0.880 153 D CB 0.388 41.239 40.800 0.086 0.000 0.980 153 D HN 0.257 nan 8.370 nan 0.000 0.509 154 V N -0.134 119.924 119.914 0.240 0.000 2.973 154 V HA 0.399 4.522 4.120 0.006 0.000 0.314 154 V C 0.106 176.258 176.094 0.096 0.000 1.066 154 V CA -1.197 61.251 62.300 0.246 0.000 1.021 154 V CB 1.643 33.529 31.823 0.104 0.000 1.076 154 V HN -0.134 nan 8.190 nan 0.000 0.462 155 L N 3.102 124.253 121.223 -0.120 0.000 2.410 155 L HA 0.424 4.768 4.340 0.006 0.000 0.273 155 L C 0.201 176.802 176.870 -0.450 0.000 1.152 155 L CA 0.550 54.964 54.840 -0.709 0.000 0.855 155 L CB 0.021 41.618 42.059 -0.770 0.000 1.129 155 L HN 0.743 nan 8.230 nan 0.000 0.463 156 K N 4.009 124.120 120.400 -0.481 0.000 2.156 156 K HA 0.541 4.865 4.320 0.006 0.000 0.250 156 K C -1.126 175.208 176.600 -0.442 0.000 0.955 156 K CA -0.449 55.613 56.287 -0.375 0.000 0.855 156 K CB 1.725 34.078 32.500 -0.246 0.000 1.101 156 K HN 0.603 nan 8.250 nan 0.000 0.434 157 c N 1.677 119.923 118.600 -0.590 0.000 2.712 157 c HA 0.664 5.237 4.570 0.006 0.000 0.308 157 c C -1.103 172.670 174.090 -0.529 0.000 1.201 157 c CA -0.820 55.107 56.329 -0.669 0.000 1.554 157 c CB 1.382 43.231 42.510 -1.101 0.000 2.117 157 c HN 0.753 nan 8.230 nan 0.000 0.480 158 L N 2.802 123.924 121.223 -0.169 0.000 2.470 158 L HA 0.524 4.868 4.340 0.006 0.000 0.268 158 L C -0.928 176.041 176.870 0.164 0.000 0.964 158 L CA -0.167 54.723 54.840 0.082 0.000 0.839 158 L CB 1.154 43.259 42.059 0.076 0.000 1.276 158 L HN 0.618 nan 8.230 nan 0.000 0.403 159 K N 4.085 124.647 120.400 0.270 0.000 2.227 159 K HA 0.856 5.180 4.320 0.006 0.000 0.280 159 K C -0.865 175.867 176.600 0.221 0.000 1.041 159 K CA -0.322 56.085 56.287 0.199 0.000 0.905 159 K CB 1.532 34.139 32.500 0.179 0.000 1.068 159 K HN 0.729 nan 8.250 nan 0.000 0.470 160 A N 4.302 127.188 122.820 0.110 0.000 2.547 160 A HA 0.550 4.873 4.320 0.006 0.000 0.297 160 A C -2.830 174.687 177.584 -0.112 0.000 1.056 160 A CA -1.511 50.525 52.037 -0.001 0.000 0.688 160 A CB 1.519 20.517 19.000 -0.003 0.000 1.282 160 A HN 0.424 nan 8.150 nan 0.000 0.400 161 P HA 0.466 nan 4.420 nan 0.000 0.282 161 P C -0.449 176.767 177.300 -0.139 0.000 1.249 161 P CA -0.248 62.753 63.100 -0.165 0.000 0.806 161 P CB 0.773 32.370 31.700 -0.172 0.000 0.984 162 I N 2.312 122.820 120.570 -0.103 0.000 2.648 162 I HA 0.041 4.215 4.170 0.006 0.000 0.284 162 I C 0.913 177.005 176.117 -0.042 0.000 1.153 162 I CA -0.017 61.246 61.300 -0.061 0.000 1.426 162 I CB -0.040 37.835 38.000 -0.208 0.000 1.381 162 I HN 0.123 nan 8.210 nan 0.000 0.571 163 L N 5.285 126.524 121.223 0.027 0.000 2.399 163 L HA 0.312 4.656 4.340 0.006 0.000 0.265 163 L C 0.692 177.581 176.870 0.032 0.000 1.089 163 L CA -0.666 54.184 54.840 0.016 0.000 0.802 163 L CB 1.328 43.407 42.059 0.033 0.000 1.180 163 L HN 0.688 nan 8.230 nan 0.000 0.454 164 S N -1.052 114.658 115.700 0.017 0.000 2.563 164 S HA -0.074 4.400 4.470 0.006 0.000 0.284 164 S C 0.624 175.253 174.600 0.048 0.000 1.331 164 S CA -0.342 57.871 58.200 0.021 0.000 1.047 164 S CB 0.942 64.149 63.200 0.013 0.000 0.859 164 S HN 0.764 nan 8.310 nan 0.000 0.514 165 D N 1.810 122.240 120.400 0.049 0.000 2.149 165 D HA -0.156 4.488 4.640 0.006 0.000 0.198 165 D C 1.986 178.323 176.300 0.062 0.000 0.990 165 D CA 1.847 55.888 54.000 0.068 0.000 0.839 165 D CB -0.294 40.541 40.800 0.058 0.000 0.948 165 D HN 0.562 nan 8.370 nan 0.000 0.460 166 S N -1.241 114.485 115.700 0.043 0.000 2.356 166 S HA -0.139 4.335 4.470 0.006 0.000 0.223 166 S C 2.102 176.725 174.600 0.039 0.000 1.032 166 S CA 1.651 59.873 58.200 0.038 0.000 1.005 166 S CB -0.427 62.788 63.200 0.025 0.000 0.867 166 S HN 0.269 nan 8.310 nan 0.000 0.449 167 S N 0.055 115.776 115.700 0.035 0.000 2.382 167 S HA -0.132 4.342 4.470 0.006 0.000 0.228 167 S C 2.113 176.740 174.600 0.045 0.000 1.027 167 S CA 1.083 59.301 58.200 0.029 0.000 0.991 167 S CB -0.796 62.417 63.200 0.022 0.000 0.823 167 S HN 0.758 nan 8.310 nan 0.000 0.469 168 c N 2.159 120.805 118.600 0.075 0.000 2.436 168 c HA -0.050 4.524 4.570 0.006 0.000 0.277 168 c C 2.514 176.698 174.090 0.156 0.000 1.241 168 c CA 0.976 57.380 56.329 0.124 0.000 1.721 168 c CB -1.070 41.517 42.510 0.127 0.000 2.043 168 c HN 0.542 nan 8.230 nan 0.000 0.472 169 K N 0.422 120.894 120.400 0.121 0.000 2.097 169 K HA -0.098 4.225 4.320 0.006 0.000 0.206 169 K C 2.223 178.880 176.600 0.094 0.000 1.049 169 K CA 1.727 58.088 56.287 0.123 0.000 0.933 169 K CB -0.261 32.295 32.500 0.092 0.000 0.717 169 K HN 0.436 nan 8.250 nan 0.000 0.442 170 S N 0.894 116.627 115.700 0.054 0.000 2.382 170 S HA -0.132 4.341 4.470 0.006 0.000 0.228 170 S C 2.080 176.668 174.600 -0.020 0.000 1.027 170 S CA 1.227 59.439 58.200 0.020 0.000 0.991 170 S CB -0.140 63.065 63.200 0.008 0.000 0.823 170 S HN 0.436 nan 8.310 nan 0.000 0.469 171 A N -0.171 122.616 122.820 -0.055 0.000 1.968 171 A HA 0.083 4.407 4.320 0.006 0.000 0.217 171 A C 0.458 177.800 177.584 -0.403 0.000 1.169 171 A CA 0.831 52.715 52.037 -0.255 0.000 0.638 171 A CB -0.242 18.558 19.000 -0.333 0.000 0.812 171 A HN 0.560 nan 8.150 nan 0.000 0.446 172 Y N -0.419 119.916 120.300 0.059 0.000 2.584 172 Y HA 0.317 4.869 4.550 0.004 0.000 0.358 172 Y C -2.684 173.281 175.900 0.108 0.000 1.028 172 Y CA -2.681 55.487 58.100 0.114 0.000 1.148 172 Y CB 0.679 39.250 38.460 0.185 0.000 1.126 172 Y HN 0.095 nan 8.280 nan 0.000 0.658 173 P HA 0.016 nan 4.420 nan 0.000 0.262 173 P C 0.987 178.364 177.300 0.128 0.000 1.182 173 P CA 1.498 64.670 63.100 0.120 0.000 0.761 173 P CB 0.694 32.438 31.700 0.073 0.000 0.795 174 G N 2.979 111.842 108.800 0.104 0.000 2.153 174 G HA2 -0.313 3.651 3.960 0.006 0.000 0.252 174 G HA3 -0.313 3.651 3.960 0.006 0.000 0.252 174 G C 0.581 175.530 174.900 0.082 0.000 0.994 174 G CA 0.410 45.556 45.100 0.077 0.000 0.698 174 G HN 0.596 nan 8.290 nan 0.000 0.521 175 Q N -1.223 118.664 119.800 0.144 0.000 2.210 175 Q HA 0.341 4.685 4.340 0.006 0.000 0.252 175 Q C 0.622 176.753 176.000 0.218 0.000 0.811 175 Q CA -0.223 55.670 55.803 0.150 0.000 0.953 175 Q CB 1.139 30.017 28.738 0.233 0.000 1.136 175 Q HN 0.482 nan 8.270 nan 0.000 0.491 176 I N 2.892 123.589 120.570 0.212 0.000 2.304 176 I HA 0.162 4.335 4.170 0.006 0.000 0.291 176 I C 0.814 177.011 176.117 0.133 0.000 1.018 176 I CA 0.095 61.511 61.300 0.194 0.000 1.260 176 I CB 0.503 38.604 38.000 0.169 0.000 1.390 176 I HN 0.091 nan 8.210 nan 0.000 0.475 177 T N 1.643 116.274 114.554 0.128 0.000 2.849 177 T HA 0.211 4.565 4.350 0.006 0.000 0.276 177 T C 1.293 176.048 174.700 0.092 0.000 0.971 177 T CA -0.165 61.989 62.100 0.090 0.000 0.949 177 T CB 1.151 70.064 68.868 0.075 0.000 1.093 177 T HN 0.575 nan 8.240 nan 0.000 0.545 178 S N 0.165 115.904 115.700 0.066 0.000 2.547 178 S HA -0.055 4.419 4.470 0.006 0.000 0.235 178 S C 0.979 175.623 174.600 0.074 0.000 0.980 178 S CA 0.233 58.468 58.200 0.059 0.000 0.941 178 S CB -0.650 62.565 63.200 0.025 0.000 0.763 178 S HN 0.704 nan 8.310 nan 0.000 0.532 179 N N 0.743 119.502 118.700 0.099 0.000 2.251 179 N HA 0.378 5.122 4.740 0.006 0.000 0.217 179 N C -0.501 175.131 175.510 0.202 0.000 1.124 179 N CA 0.214 53.356 53.050 0.153 0.000 0.843 179 N CB 0.363 38.957 38.487 0.178 0.000 1.024 179 N HN 0.519 nan 8.380 nan 0.000 0.501 180 M N 0.382 120.085 119.600 0.173 0.000 2.518 180 M HA 0.459 4.943 4.480 0.006 0.000 0.300 180 M C -1.255 175.158 176.300 0.188 0.000 1.175 180 M CA -1.017 54.352 55.300 0.116 0.000 0.890 180 M CB 2.506 35.165 32.600 0.099 0.000 1.710 180 M HN -0.049 nan 8.290 nan 0.000 0.453 181 F N -0.829 119.165 119.950 0.074 0.000 2.613 181 F HA 0.841 5.369 4.527 0.003 0.000 0.314 181 F C -1.309 174.536 175.800 0.074 0.000 1.075 181 F CA -1.265 56.773 58.000 0.062 0.000 0.945 181 F CB 0.776 39.812 39.000 0.060 0.000 1.310 181 F HN 0.464 nan 8.300 nan 0.000 0.467 182 c N 2.149 120.909 118.600 0.266 0.000 2.370 182 c HA 0.895 5.469 4.570 0.006 0.000 0.354 182 c C 0.150 174.454 174.090 0.357 0.000 1.218 182 c CA -0.059 56.385 56.329 0.191 0.000 2.154 182 c CB 0.388 42.973 42.510 0.125 0.000 2.391 182 c HN 1.017 nan 8.230 nan 0.000 0.540 183 A N 2.575 125.593 122.820 0.329 0.000 2.499 183 A HA 0.637 4.961 4.320 0.006 0.000 0.280 183 A C -1.459 176.188 177.584 0.104 0.000 1.135 183 A CA -0.349 51.790 52.037 0.170 0.000 0.744 183 A CB 0.299 19.336 19.000 0.062 0.000 1.213 183 A HN 0.797 nan 8.150 nan 0.000 0.434 184 Y N 2.873 123.208 120.300 0.059 0.000 2.341 184 Y HA 0.318 4.870 4.550 0.003 0.000 0.340 184 Y C 1.304 177.221 175.900 0.028 0.000 0.997 184 Y CA -0.493 57.630 58.100 0.038 0.000 1.149 184 Y CB 1.316 39.795 38.460 0.032 0.000 1.171 184 Y HN 0.653 nan 8.280 nan 0.000 0.494 185 L N 1.638 122.937 121.223 0.128 0.000 2.191 185 L HA -0.162 4.182 4.340 0.006 0.000 0.212 185 L C 1.602 178.515 176.870 0.072 0.000 1.103 185 L CA 1.341 56.223 54.840 0.071 0.000 0.769 185 L CB -0.165 41.915 42.059 0.036 0.000 0.908 185 L HN 0.749 nan 8.230 nan 0.000 0.438 186 E N 0.251 120.512 120.200 0.102 0.000 2.338 186 E HA 0.017 4.371 4.350 0.006 0.000 0.197 186 E C 0.783 177.416 176.600 0.054 0.000 1.007 186 E CA 0.402 56.841 56.400 0.065 0.000 0.849 186 E CB 0.003 29.737 29.700 0.057 0.000 0.774 186 E HN 0.495 nan 8.360 nan 0.000 0.506 187 G N 1.947 110.798 108.800 0.085 0.000 3.445 187 G HA2 -0.256 3.707 3.960 0.006 0.000 0.680 187 G HA3 -0.256 3.707 3.960 0.006 0.000 0.680 187 G C -0.890 174.034 174.900 0.040 0.000 0.972 187 G CA -0.135 45.005 45.100 0.067 0.000 0.798 187 G HN 0.122 nan 8.290 nan 0.000 0.461 188 K N 0.467 120.890 120.400 0.038 0.000 6.958 188 K HA -0.017 4.306 4.320 0.006 0.000 0.778 188 K C -0.574 176.136 176.600 0.182 0.000 2.415 188 K CA 1.409 57.741 56.287 0.076 0.000 1.749 188 K CB -0.247 32.242 32.500 -0.018 0.000 2.102 188 K HN 1.074 nan 8.250 nan 0.000 0.285 189 D N 0.141 120.622 120.400 0.135 0.000 2.710 189 D HA 0.272 4.916 4.640 0.006 0.000 0.276 189 D C -0.814 175.553 176.300 0.112 0.000 1.267 189 D CA 0.152 54.238 54.000 0.144 0.000 0.772 189 D CB 1.384 42.250 40.800 0.109 0.000 1.299 189 D HN 0.311 nan 8.370 nan 0.000 0.421 190 S N -0.285 115.499 115.700 0.139 0.000 2.634 190 S HA 0.715 5.189 4.470 0.006 0.000 0.261 190 S C 0.204 174.841 174.600 0.062 0.000 1.271 190 S CA -0.402 57.862 58.200 0.107 0.000 0.985 190 S CB 1.342 64.644 63.200 0.169 0.000 0.968 190 S HN 0.704 nan 8.310 nan 0.000 0.568 191 c N -0.363 118.272 118.600 0.057 0.000 3.293 191 c HA 0.466 5.040 4.570 0.006 0.000 0.362 191 c C -1.347 172.796 174.090 0.089 0.000 1.539 191 c CA -0.604 55.753 56.329 0.047 0.000 1.201 191 c CB 0.649 43.160 42.510 0.002 0.000 1.770 191 c HN 1.047 nan 8.230 nan 0.000 0.440 192 Q N 0.918 120.778 119.800 0.101 0.000 2.308 192 Q HA 0.374 4.718 4.340 0.006 0.000 0.313 192 Q C 1.082 177.246 176.000 0.274 0.000 1.075 192 Q CA 1.995 57.911 55.803 0.189 0.000 0.995 192 Q CB 0.023 28.890 28.738 0.215 0.000 1.107 192 Q HN 1.526 nan 8.270 nan 0.000 0.380 193 G N 2.444 111.448 108.800 0.339 0.000 2.213 193 G HA2 -0.251 3.713 3.960 0.006 0.000 0.236 193 G HA3 -0.251 3.713 3.960 0.006 0.000 0.236 193 G C 0.454 175.605 174.900 0.418 0.000 0.991 193 G CA 0.156 45.531 45.100 0.457 0.000 0.629 193 G HN 0.658 nan 8.290 nan 0.000 0.517 194 D N 1.021 121.584 120.400 0.272 0.000 2.348 194 D HA 0.181 4.825 4.640 0.006 0.000 0.211 194 D C 1.385 177.798 176.300 0.187 0.000 0.998 194 D CA 0.717 54.845 54.000 0.214 0.000 0.873 194 D CB 0.075 40.959 40.800 0.140 0.000 0.925 194 D HN 0.369 nan 8.370 nan 0.000 0.524 195 S N -0.454 115.360 115.700 0.191 0.000 2.573 195 S HA 0.270 4.744 4.470 0.006 0.000 0.297 195 S C 1.574 176.201 174.600 0.046 0.000 1.280 195 S CA 0.849 59.141 58.200 0.152 0.000 1.061 195 S CB 0.880 64.220 63.200 0.234 0.000 0.812 195 S HN 0.479 nan 8.310 nan 0.000 0.500 196 G N 2.113 110.927 108.800 0.023 0.000 2.253 196 G HA2 -0.193 3.770 3.960 0.006 0.000 0.251 196 G HA3 -0.193 3.770 3.960 0.006 0.000 0.251 196 G C 0.434 175.374 174.900 0.066 0.000 0.998 196 G CA -0.001 45.098 45.100 -0.003 0.000 0.621 196 G HN 1.125 nan 8.290 nan 0.000 0.524 197 G N 0.703 109.567 108.800 0.106 0.000 2.616 197 G HA2 0.626 4.589 3.960 0.006 0.000 0.268 197 G HA3 0.626 4.589 3.960 0.006 0.000 0.268 197 G C -2.031 172.952 174.900 0.139 0.000 1.213 197 G CA -0.347 44.829 45.100 0.127 0.000 0.926 197 G HN 0.333 nan 8.290 nan 0.000 0.523 198 P HA 0.319 nan 4.420 nan 0.000 0.282 198 P C -0.789 176.574 177.300 0.105 0.000 1.249 198 P CA -0.379 62.816 63.100 0.158 0.000 0.806 198 P CB 1.808 33.686 31.700 0.297 0.000 0.984 199 V N 3.557 123.510 119.914 0.065 0.000 2.376 199 V HA 0.243 4.367 4.120 0.006 0.000 0.287 199 V C 0.219 176.322 176.094 0.016 0.000 1.015 199 V CA -0.656 61.642 62.300 -0.003 0.000 0.834 199 V CB 1.806 33.579 31.823 -0.084 0.000 1.001 199 V HN 0.267 nan 8.190 nan 0.000 0.428 200 V N 4.219 124.138 119.914 0.008 0.000 2.417 200 V HA 0.513 4.637 4.120 0.006 0.000 0.291 200 V C -0.296 175.782 176.094 -0.027 0.000 1.024 200 V CA -0.311 61.967 62.300 -0.037 0.000 0.861 200 V CB 1.773 33.554 31.823 -0.071 0.000 0.985 200 V HN 1.004 nan 8.190 nan 0.000 0.436 201 c N 2.545 121.115 118.600 -0.049 0.000 2.431 201 c HA 0.532 5.106 4.570 0.006 0.000 0.321 201 c C 0.878 174.940 174.090 -0.047 0.000 1.202 201 c CA -0.861 55.438 56.329 -0.049 0.000 1.398 201 c CB 0.579 43.042 42.510 -0.080 0.000 2.047 201 c HN 1.003 nan 8.230 nan 0.000 0.465 202 S N 1.228 116.909 115.700 -0.032 0.000 3.521 202 S HA -0.122 4.352 4.470 0.006 0.000 0.362 202 S C 1.232 175.814 174.600 -0.030 0.000 1.044 202 S CA 1.678 59.862 58.200 -0.027 0.000 1.091 202 S CB -1.501 61.680 63.200 -0.032 0.000 0.908 202 S HN 2.507 nan 8.310 nan 0.000 0.473 203 G N -0.867 107.913 108.800 -0.033 0.000 2.143 203 G HA2 -0.320 3.644 3.960 0.006 0.000 0.248 203 G HA3 -0.320 3.644 3.960 0.006 0.000 0.248 203 G C -0.012 174.836 174.900 -0.087 0.000 0.991 203 G CA 0.876 45.947 45.100 -0.049 0.000 0.689 203 G HN 0.565 nan 8.290 nan 0.000 0.522 210 Q N 2.291 122.116 119.800 0.042 0.000 2.350 210 Q HA 0.511 4.855 4.340 0.006 0.000 0.225 210 Q C 0.550 176.724 176.000 0.291 0.000 0.878 210 Q CA 0.760 56.618 55.803 0.091 0.000 0.935 210 Q CB 2.017 30.738 28.738 -0.027 0.000 1.099 210 Q HN 0.755 nan 8.270 nan 0.000 0.527 211 G N 0.252 109.221 108.800 0.282 0.000 2.690 211 G HA2 0.677 4.641 3.960 0.006 0.000 0.291 211 G HA3 0.677 4.641 3.960 0.006 0.000 0.291 211 G C -1.374 173.633 174.900 0.178 0.000 1.403 211 G CA -0.549 44.742 45.100 0.317 0.000 0.864 211 G HN 0.012 nan 8.290 nan 0.000 0.480 212 I N 0.611 121.282 120.570 0.168 0.000 2.498 212 I HA 0.262 4.436 4.170 0.006 0.000 0.290 212 I C -0.019 176.233 176.117 0.226 0.000 1.032 212 I CA -1.093 60.301 61.300 0.157 0.000 1.073 212 I CB 2.424 40.477 38.000 0.089 0.000 1.251 212 I HN 0.148 nan 8.210 nan 0.000 0.426 213 V N 5.066 125.133 119.914 0.254 0.000 2.458 213 V HA -0.027 4.096 4.120 0.006 0.000 0.287 213 V C 0.837 176.977 176.094 0.077 0.000 1.009 213 V CA 0.795 63.214 62.300 0.198 0.000 1.091 213 V CB 0.724 32.670 31.823 0.204 0.000 0.960 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.154 120.794 115.700 -0.099 0.000 3.066 214 S HA 0.348 4.822 4.470 0.006 0.000 0.235 214 S C -0.018 174.683 174.600 0.168 0.000 0.995 214 S CA 0.047 58.319 58.200 0.119 0.000 0.835 214 S CB 0.537 63.800 63.200 0.104 0.000 0.814 214 S HN 0.880 nan 8.310 nan 0.000 0.594 215 W N -0.201 120.934 121.300 -0.275 0.000 2.895 215 W HA 0.615 5.284 4.660 0.015 0.000 0.377 215 W C -0.536 175.803 176.519 -0.300 0.000 1.191 215 W CA -0.467 56.721 57.345 -0.262 0.000 1.179 215 W CB 0.300 29.601 29.460 -0.266 0.000 1.469 215 W HN 0.610 nan 8.180 nan 0.000 0.577 216 G N 0.356 109.190 108.800 0.056 0.000 2.328 216 G HA2 0.426 4.390 3.960 0.006 0.000 0.295 216 G HA3 0.426 4.390 3.960 0.006 0.000 0.295 216 G C -1.739 173.297 174.900 0.227 0.000 1.413 216 G CA -0.668 44.386 45.100 -0.077 0.000 0.817 216 G HN 0.537 nan 8.290 nan 0.000 0.546 220 c N 0.959 119.593 118.600 0.056 0.000 3.359 220 c HA 0.814 5.388 4.570 0.006 0.000 0.194 220 c C -0.512 173.606 174.090 0.047 0.000 1.659 220 c CA -0.727 55.631 56.329 0.048 0.000 1.338 220 c CB -0.810 41.720 42.510 0.034 0.000 2.109 220 c HN 0.622 nan 8.230 nan 0.000 0.518 221 Q N 0.212 120.040 119.800 0.047 0.000 2.920 221 Q HA 0.131 4.475 4.340 0.006 0.000 0.255 221 Q C -1.131 174.884 176.000 0.025 0.000 0.976 221 Q CA -0.383 55.440 55.803 0.033 0.000 0.862 221 Q CB 0.865 29.622 28.738 0.032 0.000 1.952 221 Q HN 0.617 nan 8.270 nan 0.000 0.489 222 K N 1.868 122.277 120.400 0.015 0.000 2.484 222 K HA 0.024 4.348 4.320 0.006 0.000 0.280 222 K C 0.097 176.686 176.600 -0.018 0.000 1.013 222 K CA 0.520 56.811 56.287 0.008 0.000 1.029 222 K CB 0.193 32.696 32.500 0.004 0.000 0.902 222 K HN 0.584 nan 8.250 nan 0.000 0.481 223 N N 2.306 120.992 118.700 -0.024 0.000 2.753 223 N HA -0.158 4.586 4.740 0.006 0.000 0.251 223 N C -1.247 174.165 175.510 -0.164 0.000 1.097 223 N CA 1.020 54.026 53.050 -0.075 0.000 0.786 223 N CB -0.432 38.009 38.487 -0.077 0.000 1.137 223 N HN 0.564 nan 8.380 nan 0.000 0.566 224 K N -0.000 120.339 120.400 -0.102 0.000 2.842 224 K HA 0.311 4.635 4.320 0.006 0.000 0.176 224 K C -2.379 174.259 176.600 0.064 0.000 1.080 224 K CA -1.139 55.079 56.287 -0.115 0.000 0.954 224 K CB 1.960 34.446 32.500 -0.023 0.000 1.203 224 K HN 0.151 nan 8.250 nan 0.000 0.611 225 P HA 0.084 nan 4.420 nan 0.000 0.274 225 P C 0.435 177.779 177.300 0.075 0.000 1.256 225 P CA -0.210 62.955 63.100 0.109 0.000 0.795 225 P CB 0.804 32.561 31.700 0.095 0.000 1.038 226 G N -0.247 108.563 108.800 0.016 0.000 2.491 226 G HA2 0.390 4.353 3.960 0.006 0.000 0.242 226 G HA3 0.390 4.353 3.960 0.006 0.000 0.242 226 G C -0.521 174.044 174.900 -0.558 0.000 1.266 226 G CA -0.306 44.632 45.100 -0.270 0.000 0.844 226 G HN 0.335 nan 8.290 nan 0.000 0.571 227 V N 2.084 121.336 119.914 -1.104 0.000 2.459 227 V HA 0.489 4.613 4.120 0.006 0.000 0.295 227 V C -0.951 174.359 176.094 -1.306 0.000 1.029 227 V CA -0.680 60.905 62.300 -1.191 0.000 0.874 227 V CB 1.087 31.788 31.823 -1.870 0.000 0.985 227 V HN 0.644 nan 8.190 nan 0.000 0.438 228 Y N 0.627 120.513 120.300 -0.690 0.000 2.462 228 Y HA 0.493 5.045 4.550 0.004 0.000 0.346 228 Y C 0.760 176.338 175.900 -0.537 0.000 0.976 228 Y CA -0.852 56.849 58.100 -0.665 0.000 1.044 228 Y CB 1.974 39.796 38.460 -1.064 0.000 1.230 228 Y HN 0.561 nan 8.280 nan 0.000 0.455 229 T N 2.512 117.013 114.554 -0.090 0.000 2.888 229 T HA 0.061 4.415 4.350 0.006 0.000 0.301 229 T C 0.042 174.843 174.700 0.168 0.000 1.001 229 T CA -0.472 61.652 62.100 0.041 0.000 1.147 229 T CB 0.202 69.085 68.868 0.024 0.000 0.931 229 T HN 0.391 nan 8.240 nan 0.000 0.541 230 K N 3.750 124.348 120.400 0.330 0.000 2.183 230 K HA 0.222 4.546 4.320 0.006 0.000 0.272 230 K C 1.009 177.880 176.600 0.451 0.000 1.113 230 K CA -0.321 56.257 56.287 0.484 0.000 0.949 230 K CB -0.159 32.587 32.500 0.411 0.000 1.365 230 K HN 0.391 nan 8.250 nan 0.000 0.420 231 V N 3.187 123.341 119.914 0.401 0.000 2.469 231 V HA -0.347 3.777 4.120 0.006 0.000 0.251 231 V C 2.311 178.590 176.094 0.308 0.000 1.064 231 V CA 1.886 64.411 62.300 0.375 0.000 1.066 231 V CB -0.946 31.021 31.823 0.241 0.000 0.667 231 V HN 1.001 nan 8.190 nan 0.000 0.461 232 c N 0.463 119.174 118.600 0.185 0.000 2.409 232 c HA -0.101 4.473 4.570 0.006 0.000 0.284 232 c C 2.290 176.403 174.090 0.038 0.000 1.354 232 c CA 0.668 57.052 56.329 0.091 0.000 1.787 232 c CB -1.689 40.842 42.510 0.036 0.000 1.900 232 c HN 0.575 nan 8.230 nan 0.000 0.520 233 N N 0.245 118.925 118.700 -0.033 0.000 2.512 233 N HA 0.007 4.751 4.740 0.006 0.000 0.183 233 N C 0.764 176.012 175.510 -0.436 0.000 1.073 233 N CA 1.087 53.956 53.050 -0.302 0.000 0.911 233 N CB -0.416 37.742 38.487 -0.549 0.000 0.964 233 N HN 0.774 nan 8.380 nan 0.000 0.447 234 Y N -1.185 119.195 120.300 0.133 0.000 2.481 234 Y HA 0.263 4.816 4.550 0.005 0.000 0.247 234 Y C 1.800 177.855 175.900 0.259 0.000 1.151 234 Y CA -0.289 57.956 58.100 0.241 0.000 1.238 234 Y CB 0.213 38.843 38.460 0.284 0.000 1.179 234 Y HN -0.202 nan 8.280 nan 0.000 0.524 235 V N -0.747 119.307 119.914 0.233 0.000 2.332 235 V HA -0.311 3.813 4.120 0.006 0.000 0.248 235 V C 2.463 178.625 176.094 0.114 0.000 1.055 235 V CA 2.344 64.732 62.300 0.148 0.000 1.038 235 V CB -0.646 31.224 31.823 0.079 0.000 0.651 235 V HN 0.467 nan 8.190 nan 0.000 0.450 236 S N -1.285 114.489 115.700 0.122 0.000 2.353 236 S HA -0.288 4.186 4.470 0.006 0.000 0.222 236 S C 1.680 176.360 174.600 0.133 0.000 1.035 236 S CA 2.157 60.415 58.200 0.097 0.000 1.025 236 S CB -0.505 62.751 63.200 0.093 0.000 0.902 236 S HN 0.740 nan 8.310 nan 0.000 0.440 237 W N 1.827 123.163 121.300 0.061 0.000 2.358 237 W HA -0.056 4.607 4.660 0.006 0.000 0.303 237 W C 1.752 178.278 176.519 0.011 0.000 1.208 237 W CA 1.502 58.886 57.345 0.066 0.000 1.274 237 W CB -0.564 29.012 29.460 0.193 0.000 1.138 237 W HN 0.321 nan 8.180 nan 0.000 0.515 238 I N 0.915 121.438 120.570 -0.079 0.000 2.127 238 I HA -0.362 3.812 4.170 0.006 0.000 0.241 238 I C 2.461 178.316 176.117 -0.437 0.000 1.075 238 I CA 1.886 62.941 61.300 -0.408 0.000 1.334 238 I CB -0.673 37.265 38.000 -0.104 0.000 1.040 238 I HN -0.058 nan 8.210 nan 0.000 0.405 239 K N 0.508 120.769 120.400 -0.233 0.000 2.057 239 K HA -0.255 4.069 4.320 0.006 0.000 0.207 239 K C 2.129 178.578 176.600 -0.251 0.000 1.049 239 K CA 1.887 58.043 56.287 -0.218 0.000 0.931 239 K CB -0.222 32.212 32.500 -0.110 0.000 0.714 239 K HN 0.422 nan 8.250 nan 0.000 0.440 240 Q N 0.380 120.048 119.800 -0.220 0.000 2.172 240 Q HA -0.056 4.288 4.340 0.006 0.000 0.200 240 Q C 1.717 177.546 176.000 -0.285 0.000 0.964 240 Q CA 1.879 57.568 55.803 -0.190 0.000 0.855 240 Q CB -0.675 28.005 28.738 -0.097 0.000 0.918 240 Q HN 0.003 nan 8.270 nan 0.000 0.444 241 T N 1.227 115.489 114.554 -0.486 0.000 2.708 241 T HA -0.019 4.335 4.350 0.006 0.000 0.266 241 T C 1.779 176.127 174.700 -0.586 0.000 1.037 241 T CA 1.458 63.213 62.100 -0.575 0.000 1.146 241 T CB -0.284 68.006 68.868 -0.962 0.000 0.865 241 T HN 0.260 nan 8.240 nan 0.000 0.435 242 I N 1.428 121.527 120.570 -0.785 0.000 2.286 242 I HA -0.185 3.989 4.170 0.006 0.000 0.248 242 I C 2.825 178.733 176.117 -0.348 0.000 1.115 242 I CA 1.045 61.817 61.300 -0.881 0.000 1.392 242 I CB -0.417 37.007 38.000 -0.959 0.000 1.065 242 I HN 0.192 nan 8.210 nan 0.000 0.418 243 A N -0.712 121.955 122.820 -0.257 0.000 2.067 243 A HA -0.103 4.220 4.320 0.006 0.000 0.219 243 A C 2.163 179.707 177.584 -0.066 0.000 1.158 243 A CA 1.703 53.666 52.037 -0.124 0.000 0.661 243 A CB -0.248 18.688 19.000 -0.108 0.000 0.801 243 A HN 0.379 nan 8.150 nan 0.000 0.452 244 S N -0.457 115.196 115.700 -0.078 0.000 2.730 244 S HA 0.239 4.713 4.470 0.006 0.000 0.244 244 S C 0.132 174.749 174.600 0.028 0.000 1.022 244 S CA -0.628 57.559 58.200 -0.023 0.000 1.014 244 S CB 0.010 63.190 63.200 -0.034 0.000 0.963 244 S HN 0.579 nan 8.310 nan 0.000 0.540 245 N N 0.000 118.750 118.700 0.084 0.000 1.763 245 N HA 0.000 4.744 4.740 0.006 0.000 0.220 245 N CA 0.000 53.182 53.050 0.219 0.000 0.885 245 N CB 0.000 38.669 38.487 0.303 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667