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 2fi4_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLD 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 0.000 176.109 176.117 -0.013 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 17 V N 4.255 124.174 119.914 0.009 0.000 2.439 17 V HA 0.685 4.805 4.120 0.000 0.000 0.282 17 V C 1.182 177.286 176.094 0.017 0.000 1.039 17 V CA 0.572 62.875 62.300 0.005 0.000 0.913 17 V CB 1.298 33.129 31.823 0.013 0.000 0.983 17 V HN 1.137 nan 8.190 nan 0.000 0.460 18 G N 3.518 112.322 108.800 0.008 0.000 2.153 18 G HA2 -0.161 3.800 3.960 0.000 0.000 0.252 18 G HA3 -0.161 3.800 3.960 0.000 0.000 0.252 18 G C 0.505 175.426 174.900 0.036 0.000 0.994 18 G CA 0.289 45.397 45.100 0.013 0.000 0.698 18 G HN 1.284 nan 8.290 nan 0.000 0.521 19 G N -0.649 108.167 108.800 0.026 0.000 2.695 19 G HA2 0.851 4.811 3.960 0.000 0.000 0.213 19 G HA3 0.851 4.811 3.960 0.000 0.000 0.213 19 G C -0.292 174.672 174.900 0.106 0.000 1.406 19 G CA -0.346 44.775 45.100 0.035 0.000 1.049 19 G HN 1.390 nan 8.290 nan 0.000 0.573 20 Y N -3.456 116.827 120.300 -0.029 0.000 2.625 20 Y HA 0.646 5.196 4.550 0.000 0.000 0.338 20 Y C -0.253 175.621 175.900 -0.042 0.000 1.123 20 Y CA -1.325 56.757 58.100 -0.030 0.000 1.046 20 Y CB 0.635 39.080 38.460 -0.025 0.000 1.299 20 Y HN 0.410 nan 8.280 nan 0.000 0.464 21 T N 1.891 116.499 114.554 0.090 0.000 2.784 21 T HA 0.057 4.407 4.350 0.000 0.000 0.291 21 T C 0.865 175.589 174.700 0.041 0.000 0.942 21 T CA -0.127 61.976 62.100 0.004 0.000 1.161 21 T CB 0.114 69.010 68.868 0.047 0.000 0.885 21 T HN 0.908 nan 8.240 nan 0.000 0.534 22 c N 2.845 121.365 118.600 -0.133 0.000 2.413 22 c HA 0.314 4.884 4.570 0.000 0.000 0.276 22 c C 1.702 175.811 174.090 0.031 0.000 1.236 22 c CA 0.506 56.785 56.329 -0.083 0.000 1.735 22 c CB -1.627 40.765 42.510 -0.195 0.000 2.031 22 c HN 1.233 nan 8.230 nan 0.000 0.474 23 G N -0.964 107.838 108.800 0.003 0.000 2.697 23 G HA2 0.433 4.393 3.960 0.000 0.000 0.684 23 G HA3 0.433 4.393 3.960 0.000 0.000 0.684 23 G C -0.497 174.407 174.900 0.007 0.000 1.274 23 G CA -0.470 44.643 45.100 0.023 0.000 0.806 23 G HN 1.081 nan 8.290 nan 0.000 0.644 24 A N 1.409 124.242 122.820 0.022 0.000 2.563 24 A HA 0.459 4.779 4.320 0.000 0.000 0.256 24 A C 1.384 178.979 177.584 0.019 0.000 1.056 24 A CA 1.385 53.440 52.037 0.029 0.000 0.775 24 A CB -0.772 18.250 19.000 0.036 0.000 0.973 24 A HN 2.196 nan 8.150 nan 0.000 0.516 25 N N 0.481 119.190 118.700 0.016 0.000 2.741 25 N HA -0.230 4.510 4.740 0.000 0.000 0.250 25 N C 0.776 176.272 175.510 -0.022 0.000 1.115 25 N CA 1.255 54.306 53.050 0.002 0.000 0.724 25 N CB -1.698 36.801 38.487 0.020 0.000 1.090 25 N HN 0.962 nan 8.380 nan 0.000 0.558 26 T N -4.305 110.226 114.554 -0.038 0.000 3.088 26 T HA 0.168 4.519 4.350 0.000 0.000 0.259 26 T C 0.619 175.271 174.700 -0.080 0.000 1.122 26 T CA 0.516 62.597 62.100 -0.032 0.000 1.095 26 T CB 0.433 69.297 68.868 -0.007 0.000 0.930 26 T HN 0.072 nan 8.240 nan 0.000 0.508 27 V N 3.630 123.434 119.914 -0.184 0.000 2.320 27 V HA 0.283 4.403 4.120 0.000 0.000 0.257 27 V C -1.560 174.258 176.094 -0.461 0.000 0.996 27 V CA -1.679 60.365 62.300 -0.426 0.000 0.928 27 V CB 1.175 32.700 31.823 -0.497 0.000 1.169 27 V HN 0.174 nan 8.190 nan 0.000 0.475 28 P HA -0.175 nan 4.420 nan 0.000 0.223 28 P C 1.027 178.305 177.300 -0.037 0.000 1.144 28 P CA 1.423 64.474 63.100 -0.080 0.000 0.783 28 P CB 0.076 31.796 31.700 0.033 0.000 0.771 29 Y N -1.282 119.045 120.300 0.046 0.000 2.482 29 Y HA 0.371 4.921 4.550 0.000 0.000 0.270 29 Y C 1.232 177.171 175.900 0.065 0.000 1.152 29 Y CA -1.004 57.128 58.100 0.054 0.000 1.292 29 Y CB -1.272 37.215 38.460 0.045 0.000 1.070 29 Y HN -0.140 nan 8.280 nan 0.000 0.528 30 Q N 2.841 122.487 119.800 -0.257 0.000 2.296 30 Q HA 0.425 4.766 4.340 0.000 0.000 0.262 30 Q C -0.452 175.624 176.000 0.127 0.000 0.981 30 Q CA -0.432 55.327 55.803 -0.073 0.000 0.905 30 Q CB 1.175 29.758 28.738 -0.260 0.000 1.186 30 Q HN 0.354 nan 8.270 nan 0.000 0.399 31 V N 0.828 120.861 119.914 0.199 0.000 3.046 31 V HA 0.855 4.975 4.120 0.000 0.000 0.316 31 V C -0.672 175.590 176.094 0.280 0.000 1.104 31 V CA -0.750 61.677 62.300 0.212 0.000 1.006 31 V CB 1.996 33.885 31.823 0.110 0.000 1.058 31 V HN 0.725 nan 8.190 nan 0.000 0.440 32 S N 2.015 117.784 115.700 0.115 0.000 2.454 32 S HA 0.709 5.180 4.470 0.000 0.000 0.306 32 S C -0.749 173.756 174.600 -0.157 0.000 1.100 32 S CA -0.761 57.452 58.200 0.022 0.000 1.087 32 S CB 0.788 63.828 63.200 -0.268 0.000 1.019 32 S HN 0.793 nan 8.310 nan 0.000 0.480 33 L N 5.259 126.272 121.223 -0.350 0.000 2.264 33 L HA 0.502 4.842 4.340 0.000 0.000 0.289 33 L C 0.612 177.171 176.870 -0.519 0.000 1.044 33 L CA -0.642 53.900 54.840 -0.497 0.000 0.807 33 L CB 0.882 42.448 42.059 -0.821 0.000 1.192 33 L HN 0.678 nan 8.230 nan 0.000 0.425 38 G N 1.157 109.823 108.800 -0.224 0.000 2.218 38 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 38 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 38 G C -0.274 174.681 174.900 0.091 0.000 0.994 38 G CA 0.605 45.676 45.100 -0.048 0.000 0.637 38 G HN 1.781 nan 8.290 nan 0.000 0.505 39 Y N -2.508 117.769 120.300 -0.038 0.000 2.732 39 Y HA 0.667 5.217 4.550 0.000 0.000 0.342 39 Y C -0.536 175.384 175.900 0.033 0.000 1.203 39 Y CA -1.251 56.835 58.100 -0.023 0.000 1.092 39 Y CB 0.055 38.498 38.460 -0.027 0.000 1.345 39 Y HN 0.471 nan 8.280 nan 0.000 0.458 40 H N 2.277 121.363 119.070 0.027 0.000 2.848 40 H HA 0.348 4.905 4.556 0.000 0.000 0.317 40 H C -0.044 175.346 175.328 0.102 0.000 1.046 40 H CA 0.479 56.483 56.048 -0.073 0.000 1.470 40 H CB 0.554 30.227 29.762 -0.149 0.000 1.483 40 H HN 0.657 nan 8.280 nan 0.000 0.548 41 F N 1.241 120.792 119.950 -0.665 0.000 2.834 41 F HA 0.442 4.969 4.527 0.000 0.000 0.332 41 F C -0.571 174.997 175.800 -0.386 0.000 1.056 41 F CA -0.626 57.152 58.000 -0.371 0.000 1.178 41 F CB 0.103 38.931 39.000 -0.285 0.000 1.037 41 F HN 0.471 nan 8.300 nan 0.000 0.580 42 c N 0.427 118.251 118.600 -1.293 0.000 3.306 42 c HA 0.774 5.344 4.570 0.000 0.000 0.335 42 c C 0.555 174.349 174.090 -0.493 0.000 1.382 42 c CA -0.479 55.404 56.329 -0.743 0.000 1.254 42 c CB 1.189 43.240 42.510 -0.764 0.000 1.555 42 c HN 0.692 nan 8.230 nan 0.000 0.463 43 G N -0.290 108.445 108.800 -0.108 0.000 2.705 43 G HA2 0.861 4.821 3.960 0.000 0.000 0.299 43 G HA3 0.861 4.821 3.960 0.000 0.000 0.299 43 G C -0.417 174.486 174.900 0.006 0.000 1.315 43 G CA 0.087 45.242 45.100 0.092 0.000 1.045 43 G HN 1.477 nan 8.290 nan 0.000 0.517 44 G N -1.815 107.033 108.800 0.081 0.000 2.523 44 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 44 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 44 G C -1.407 173.575 174.900 0.136 0.000 1.450 44 G CA -0.305 44.839 45.100 0.074 0.000 0.790 44 G HN 0.866 nan 8.290 nan 0.000 0.496 45 S N -0.418 115.372 115.700 0.150 0.000 2.561 45 S HA 0.497 4.967 4.470 0.000 0.000 0.303 45 S C -0.659 174.049 174.600 0.180 0.000 1.110 45 S CA -0.499 57.828 58.200 0.211 0.000 1.034 45 S CB 1.650 64.969 63.200 0.198 0.000 1.010 45 S HN 0.746 nan 8.310 nan 0.000 0.482 46 L N 5.194 126.539 121.223 0.204 0.000 2.361 46 L HA 0.407 4.748 4.340 0.000 0.000 0.278 46 L C 0.689 177.649 176.870 0.150 0.000 1.113 46 L CA 0.274 55.215 54.840 0.168 0.000 0.849 46 L CB 0.065 42.220 42.059 0.161 0.000 1.155 46 L HN 0.815 nan 8.230 nan 0.000 0.452 47 I N 1.049 121.704 120.570 0.141 0.000 3.854 47 I HA 0.406 4.576 4.170 0.000 0.000 0.312 47 I C -0.132 176.046 176.117 0.102 0.000 1.273 47 I CA -0.158 61.204 61.300 0.102 0.000 1.298 47 I CB -0.067 37.983 38.000 0.082 0.000 1.071 47 I HN 0.694 nan 8.210 nan 0.000 0.428 48 N N -0.306 118.480 118.700 0.143 0.000 3.185 48 N HA 0.070 4.810 4.740 0.000 0.000 0.238 48 N C 0.389 175.983 175.510 0.139 0.000 1.451 48 N CA -0.087 53.044 53.050 0.135 0.000 0.888 48 N CB 0.747 39.318 38.487 0.140 0.000 1.413 48 N HN -0.078 nan 8.380 nan 0.000 0.511 49 S N -0.944 114.821 115.700 0.108 0.000 2.462 49 S HA -0.228 4.242 4.470 0.000 0.000 0.243 49 S C 0.688 175.316 174.600 0.047 0.000 1.003 49 S CA 1.420 59.665 58.200 0.074 0.000 0.970 49 S CB -0.518 62.716 63.200 0.056 0.000 0.762 49 S HN 0.671 nan 8.310 nan 0.000 0.510 50 Q N -1.333 118.511 119.800 0.073 0.000 2.164 50 Q HA 0.310 4.650 4.340 0.000 0.000 0.226 50 Q C -1.165 174.639 176.000 -0.326 0.000 0.813 50 Q CA -0.275 55.463 55.803 -0.108 0.000 0.978 50 Q CB 0.660 29.326 28.738 -0.121 0.000 1.149 50 Q HN 0.635 nan 8.270 nan 0.000 0.489 51 W N 0.233 121.538 121.300 0.009 0.000 2.915 51 W HA 0.583 5.243 4.660 0.000 0.000 0.337 51 W C -0.896 175.635 176.519 0.020 0.000 1.102 51 W CA -0.672 56.677 57.345 0.006 0.000 1.224 51 W CB 1.477 30.930 29.460 -0.011 0.000 1.416 51 W HN -0.358 nan 8.180 nan 0.000 0.503 52 V N 3.164 123.237 119.914 0.265 0.000 2.735 52 V HA 0.544 4.664 4.120 0.000 0.000 0.310 52 V C -0.670 175.539 176.094 0.192 0.000 1.061 52 V CA -1.140 61.267 62.300 0.179 0.000 0.913 52 V CB 1.916 33.796 31.823 0.095 0.000 1.005 52 V HN 0.281 nan 8.190 nan 0.000 0.428 53 V N 3.405 123.412 119.914 0.154 0.000 2.427 53 V HA 0.744 4.864 4.120 0.000 0.000 0.286 53 V C 0.182 176.336 176.094 0.099 0.000 1.034 53 V CA 0.201 62.583 62.300 0.137 0.000 0.893 53 V CB 1.575 33.474 31.823 0.126 0.000 0.982 53 V HN 0.976 nan 8.190 nan 0.000 0.452 54 S N 3.021 118.765 115.700 0.073 0.000 2.880 54 S HA 0.881 5.351 4.470 0.000 0.000 0.308 54 S C -0.571 174.017 174.600 -0.021 0.000 1.195 54 S CA 0.089 58.299 58.200 0.016 0.000 0.866 54 S CB 1.730 64.918 63.200 -0.021 0.000 1.254 54 S HN 1.095 nan 8.310 nan 0.000 0.571 55 A N 0.535 123.294 122.820 -0.103 0.000 2.304 55 A HA 0.756 5.076 4.320 0.000 0.000 0.301 55 A C 1.177 178.625 177.584 -0.227 0.000 1.132 55 A CA 0.154 52.091 52.037 -0.167 0.000 0.819 55 A CB 0.378 19.207 19.000 -0.284 0.000 1.094 55 A HN 1.356 nan 8.150 nan 0.000 0.492 56 A N 0.820 123.461 122.820 -0.298 0.000 1.972 56 A HA -0.138 4.182 4.320 0.000 0.000 0.219 56 A C 1.700 179.053 177.584 -0.384 0.000 1.169 56 A CA 1.724 53.454 52.037 -0.512 0.000 0.635 56 A CB -0.934 17.319 19.000 -1.245 0.000 0.810 56 A HN 1.061 nan 8.150 nan 0.000 0.446 57 H N -2.277 116.668 119.070 -0.208 0.000 2.563 57 H HA 0.031 4.587 4.556 0.000 0.000 0.272 57 H C 1.195 176.592 175.328 0.115 0.000 1.005 57 H CA 1.088 57.160 56.048 0.039 0.000 1.171 57 H CB -0.685 29.157 29.762 0.133 0.000 1.351 57 H HN 0.389 nan 8.280 nan 0.000 0.602 58 c N 0.997 119.472 118.600 -0.208 0.000 2.626 58 c HA 0.078 4.648 4.570 0.000 0.000 0.266 58 c C 0.725 174.934 174.090 0.197 0.000 1.317 58 c CA -0.652 55.687 56.329 0.017 0.000 1.716 58 c CB -2.254 40.175 42.510 -0.134 0.000 1.819 58 c HN 0.523 nan 8.230 nan 0.000 0.578 59 Y N 2.982 123.291 120.300 0.016 0.000 2.632 59 Y HA 0.316 4.866 4.550 0.000 0.000 0.329 59 Y C 0.363 176.262 175.900 -0.001 0.000 1.174 59 Y CA 1.016 59.127 58.100 0.020 0.000 1.469 59 Y CB -0.069 38.389 38.460 -0.004 0.000 1.242 59 Y HN 0.259 nan 8.280 nan 0.000 0.540 60 K N 2.909 122.963 120.400 -0.577 0.000 2.575 60 K HA 0.432 4.752 4.320 0.000 0.000 0.279 60 K C -1.101 175.151 176.600 -0.581 0.000 0.969 60 K CA -0.767 55.201 56.287 -0.532 0.000 0.868 60 K CB 1.684 33.779 32.500 -0.675 0.000 1.457 60 K HN 0.576 nan 8.250 nan 0.000 0.426 61 S N -0.011 115.440 115.700 -0.415 0.000 2.580 61 S HA 0.368 4.838 4.470 0.000 0.000 0.274 61 S C 0.368 174.815 174.600 -0.256 0.000 1.329 61 S CA 0.599 58.620 58.200 -0.299 0.000 1.036 61 S CB 1.130 64.217 63.200 -0.188 0.000 0.919 61 S HN 0.904 nan 8.310 nan 0.000 0.515 62 G N 2.027 110.714 108.800 -0.188 0.000 2.305 62 G HA2 -0.247 3.713 3.960 0.000 0.000 0.287 62 G HA3 -0.247 3.713 3.960 0.000 0.000 0.287 62 G C 0.005 174.820 174.900 -0.142 0.000 1.036 62 G CA -0.180 44.832 45.100 -0.147 0.000 0.887 62 G HN 0.665 nan 8.290 nan 0.000 0.505 63 I N -0.070 120.420 120.570 -0.133 0.000 2.618 63 I HA 0.165 4.335 4.170 0.000 0.000 0.284 63 I C 0.788 176.857 176.117 -0.081 0.000 1.146 63 I CA 0.468 61.726 61.300 -0.070 0.000 1.425 63 I CB 1.135 39.116 38.000 -0.032 0.000 1.383 63 I HN 0.348 nan 8.210 nan 0.000 0.562 64 Q N 6.092 125.836 119.800 -0.092 0.000 2.325 64 Q HA 0.421 4.761 4.340 0.000 0.000 0.270 64 Q C -1.554 174.360 176.000 -0.143 0.000 1.020 64 Q CA -0.720 55.012 55.803 -0.119 0.000 0.785 64 Q CB 2.042 30.685 28.738 -0.159 0.000 1.259 64 Q HN 0.485 nan 8.270 nan 0.000 0.452 65 V N 4.871 124.724 119.914 -0.102 0.000 2.461 65 V HA 0.371 4.491 4.120 0.000 0.000 0.275 65 V C -0.014 176.037 176.094 -0.071 0.000 1.047 65 V CA -0.235 62.012 62.300 -0.088 0.000 0.955 65 V CB 1.067 32.862 31.823 -0.046 0.000 0.988 65 V HN 0.706 nan 8.190 nan 0.000 0.471 66 R N 5.128 125.566 120.500 -0.104 0.000 2.246 66 R HA 0.614 4.954 4.340 0.000 0.000 0.332 66 R C -1.155 175.183 176.300 0.064 0.000 0.974 66 R CA -0.558 55.515 56.100 -0.045 0.000 0.837 66 R CB 1.123 31.244 30.300 -0.299 0.000 1.145 66 R HN 0.508 nan 8.270 nan 0.000 0.467 70 E N 0.406 120.708 120.200 0.169 0.000 2.313 70 E HA 0.421 4.772 4.350 0.000 0.000 0.272 70 E C 0.043 176.835 176.600 0.320 0.000 1.038 70 E CA -0.202 56.309 56.400 0.185 0.000 0.863 70 E CB 2.595 32.321 29.700 0.044 0.000 1.060 70 E HN 0.202 nan 8.360 nan 0.000 0.402 71 D N 0.678 121.234 120.400 0.260 0.000 3.045 71 D HA -0.063 4.578 4.640 0.000 0.000 0.196 71 D C -0.157 176.344 176.300 0.335 0.000 1.520 71 D CA -0.121 54.058 54.000 0.300 0.000 1.466 71 D CB 0.219 41.110 40.800 0.151 0.000 1.152 71 D HN 0.233 nan 8.370 nan 0.000 0.254 72 N N 1.262 120.062 118.700 0.167 0.000 2.402 72 N HA 0.083 4.823 4.740 0.000 0.000 0.252 72 N C 1.158 176.668 175.510 0.001 0.000 1.118 72 N CA -0.049 53.066 53.050 0.109 0.000 0.945 72 N CB 0.493 39.023 38.487 0.071 0.000 1.147 72 N HN 0.446 nan 8.380 nan 0.000 0.495 73 I N 0.317 120.797 120.570 -0.151 0.000 3.176 73 I HA 0.030 4.200 4.170 0.000 0.000 0.275 73 I C 0.585 176.604 176.117 -0.163 0.000 1.298 73 I CA 0.526 61.625 61.300 -0.336 0.000 1.445 73 I CB -0.078 37.451 38.000 -0.785 0.000 1.075 73 I HN 0.209 nan 8.210 nan 0.000 0.482 74 N N 0.887 119.545 118.700 -0.071 0.000 2.254 74 N HA 0.228 4.968 4.740 0.000 0.000 0.190 74 N C -0.099 175.415 175.510 0.007 0.000 1.107 74 N CA 0.352 53.387 53.050 -0.025 0.000 0.869 74 N CB 1.668 40.152 38.487 -0.005 0.000 0.983 74 N HN 0.203 nan 8.380 nan 0.000 0.487 75 V N 1.139 121.062 119.914 0.016 0.000 2.709 75 V HA 0.290 4.410 4.120 0.000 0.000 0.308 75 V C -0.035 176.081 176.094 0.037 0.000 1.062 75 V CA -0.897 61.419 62.300 0.028 0.000 0.901 75 V CB 2.893 34.731 31.823 0.025 0.000 1.003 75 V HN -0.289 nan 8.190 nan 0.000 0.425 76 V N 3.994 123.926 119.914 0.031 0.000 2.415 76 V HA 0.156 4.276 4.120 0.000 0.000 0.267 76 V C 1.037 177.129 176.094 -0.003 0.000 1.042 76 V CA 0.334 62.639 62.300 0.008 0.000 1.000 76 V CB 0.451 32.261 31.823 -0.021 0.000 1.015 76 V HN 1.021 nan 8.190 nan 0.000 0.478 77 E N 3.533 123.734 120.200 0.000 0.000 2.452 77 E HA 0.254 4.604 4.350 0.000 0.000 0.197 77 E C 1.613 178.206 176.600 -0.012 0.000 1.022 77 E CA 0.589 56.990 56.400 0.003 0.000 0.890 77 E CB 0.640 30.353 29.700 0.022 0.000 0.918 77 E HN 1.026 nan 8.360 nan 0.000 0.496 78 G N 1.624 110.403 108.800 -0.035 0.000 2.179 78 G HA2 -0.187 3.774 3.960 0.000 0.000 0.220 78 G HA3 -0.187 3.774 3.960 0.000 0.000 0.220 78 G C 0.495 175.370 174.900 -0.041 0.000 0.990 78 G CA -0.030 45.043 45.100 -0.044 0.000 0.646 78 G HN 0.180 nan 8.290 nan 0.000 0.517 79 N N 0.376 119.058 118.700 -0.031 0.000 2.194 79 N HA 0.173 4.913 4.740 0.000 0.000 0.231 79 N C 0.037 175.536 175.510 -0.018 0.000 1.247 79 N CA 0.072 53.112 53.050 -0.017 0.000 0.884 79 N CB 0.892 39.384 38.487 0.009 0.000 1.146 79 N HN 0.526 nan 8.380 nan 0.000 0.516 80 E N 1.024 121.188 120.200 -0.060 0.000 2.373 80 E HA 0.248 4.598 4.350 0.000 0.000 0.263 80 E C -0.204 176.318 176.600 -0.131 0.000 1.073 80 E CA 0.269 56.627 56.400 -0.069 0.000 0.894 80 E CB 1.002 30.596 29.700 -0.176 0.000 1.008 80 E HN 0.013 nan 8.360 nan 0.000 0.420 81 Q N 1.690 121.489 119.800 -0.001 0.000 2.269 81 Q HA 0.323 4.663 4.340 0.000 0.000 0.263 81 Q C -1.206 174.956 176.000 0.270 0.000 0.983 81 Q CA -0.177 55.641 55.803 0.024 0.000 0.777 81 Q CB 1.383 30.145 28.738 0.041 0.000 1.273 81 Q HN 0.509 nan 8.270 nan 0.000 0.440 82 F N 4.338 124.269 119.950 -0.032 0.000 2.361 82 F HA 0.537 5.064 4.527 0.000 0.000 0.364 82 F C 0.107 175.882 175.800 -0.041 0.000 1.117 82 F CA -0.892 57.084 58.000 -0.040 0.000 1.071 82 F CB 0.969 39.944 39.000 -0.042 0.000 1.188 82 F HN 0.282 nan 8.300 nan 0.000 0.464 83 I N 2.448 123.092 120.570 0.124 0.000 2.466 83 I HA 0.197 4.367 4.170 0.000 0.000 0.289 83 I C -0.188 175.921 176.117 -0.013 0.000 1.026 83 I CA -0.554 60.768 61.300 0.038 0.000 1.078 83 I CB 2.087 40.093 38.000 0.010 0.000 1.249 83 I HN 0.396 nan 8.210 nan 0.000 0.429 84 S N 3.680 119.365 115.700 -0.026 0.000 2.579 84 S HA 0.421 4.891 4.470 0.000 0.000 0.275 84 S C 0.356 174.910 174.600 -0.076 0.000 1.345 84 S CA -0.641 57.527 58.200 -0.053 0.000 1.031 84 S CB 1.142 64.314 63.200 -0.047 0.000 0.892 84 S HN 0.695 nan 8.310 nan 0.000 0.529 85 A N 1.864 124.632 122.820 -0.085 0.000 2.409 85 A HA 0.396 4.716 4.320 0.000 0.000 0.267 85 A C 1.177 178.700 177.584 -0.102 0.000 1.127 85 A CA -0.335 51.640 52.037 -0.104 0.000 0.795 85 A CB 0.074 19.023 19.000 -0.086 0.000 1.061 85 A HN 0.888 nan 8.150 nan 0.000 0.502 86 S N 1.744 117.362 115.700 -0.136 0.000 2.492 86 S HA 0.230 4.701 4.470 0.000 0.000 0.218 86 S C 0.507 175.053 174.600 -0.089 0.000 1.016 86 S CA 0.279 58.412 58.200 -0.112 0.000 0.916 86 S CB 0.011 63.130 63.200 -0.133 0.000 0.791 86 S HN 0.683 nan 8.310 nan 0.000 0.513 87 K N 1.030 121.364 120.400 -0.110 0.000 2.546 87 K HA 0.491 4.811 4.320 0.000 0.000 0.264 87 K C -1.732 174.881 176.600 0.022 0.000 0.937 87 K CA -0.396 55.874 56.287 -0.029 0.000 0.833 87 K CB 2.276 34.762 32.500 -0.023 0.000 1.378 87 K HN 0.213 nan 8.250 nan 0.000 0.432 88 S N 1.399 117.179 115.700 0.134 0.000 2.775 88 S HA 0.512 4.982 4.470 0.000 0.000 0.277 88 S C -0.599 174.154 174.600 0.256 0.000 1.156 88 S CA -0.778 57.553 58.200 0.219 0.000 1.081 88 S CB 0.009 63.379 63.200 0.283 0.000 1.054 88 S HN 0.494 nan 8.310 nan 0.000 0.482 89 I N 3.366 124.084 120.570 0.246 0.000 2.330 89 I HA 0.334 4.504 4.170 0.000 0.000 0.286 89 I C -0.291 175.970 176.117 0.240 0.000 1.025 89 I CA -0.961 60.470 61.300 0.218 0.000 1.197 89 I CB 1.484 39.612 38.000 0.213 0.000 1.358 89 I HN 0.385 nan 8.210 nan 0.000 0.467 90 V N 5.457 125.449 119.914 0.130 0.000 2.686 90 V HA 0.048 4.168 4.120 0.000 0.000 0.295 90 V C 0.765 176.951 176.094 0.153 0.000 1.055 90 V CA -0.456 61.886 62.300 0.070 0.000 1.050 90 V CB 0.880 32.644 31.823 -0.098 0.000 0.984 90 V HN 0.608 nan 8.190 nan 0.000 0.482 91 H N 7.744 126.803 119.070 -0.018 0.000 3.034 91 H HA 0.020 4.576 4.556 0.000 0.000 0.324 91 H C -1.393 173.909 175.328 -0.044 0.000 1.015 91 H CA -1.004 54.912 56.048 -0.220 0.000 1.429 91 H CB 1.546 30.977 29.762 -0.552 0.000 1.429 91 H HN 0.422 nan 8.280 nan 0.000 0.585 92 P HA -0.101 nan 4.420 nan 0.000 0.221 92 P C 0.680 178.021 177.300 0.067 0.000 1.145 92 P CA 0.922 63.983 63.100 -0.065 0.000 0.795 92 P CB 0.403 32.038 31.700 -0.109 0.000 0.775 93 S N -1.945 113.919 115.700 0.272 0.000 2.572 93 S HA 0.081 4.551 4.470 0.000 0.000 0.228 93 S C 0.324 175.035 174.600 0.184 0.000 0.963 93 S CA -0.656 57.682 58.200 0.229 0.000 0.939 93 S CB -0.870 62.467 63.200 0.229 0.000 0.804 93 S HN 0.214 nan 8.310 nan 0.000 0.480 94 Y N 3.506 123.857 120.300 0.084 0.000 2.620 94 Y HA 0.112 4.663 4.550 0.000 0.000 0.330 94 Y C 0.265 176.159 175.900 -0.009 0.000 1.186 94 Y CA 0.105 58.209 58.100 0.008 0.000 1.467 94 Y CB 0.318 38.783 38.460 0.009 0.000 1.262 94 Y HN 0.064 nan 8.280 nan 0.000 0.550 95 N N 3.938 122.280 118.700 -0.598 0.000 2.479 95 N HA 0.039 4.779 4.740 0.000 0.000 0.261 95 N C 0.142 175.108 175.510 -0.907 0.000 0.979 95 N CA 0.140 52.843 53.050 -0.578 0.000 0.930 95 N CB 1.506 39.826 38.487 -0.280 0.000 1.172 95 N HN 0.820 nan 8.380 nan 0.000 0.499 96 S N 2.423 117.604 115.700 -0.866 0.000 2.555 96 S HA -0.066 4.404 4.470 0.000 0.000 0.230 96 S C 1.244 175.664 174.600 -0.299 0.000 0.978 96 S CA 0.398 58.255 58.200 -0.571 0.000 0.934 96 S CB 0.040 63.087 63.200 -0.256 0.000 0.766 96 S HN 0.634 nan 8.310 nan 0.000 0.533 97 N N 1.845 120.374 118.700 -0.285 0.000 2.349 97 N HA -0.069 4.671 4.740 0.000 0.000 0.180 97 N C 1.728 177.082 175.510 -0.259 0.000 1.024 97 N CA 1.908 54.826 53.050 -0.220 0.000 0.869 97 N CB -0.134 38.250 38.487 -0.171 0.000 1.022 97 N HN 0.658 nan 8.380 nan 0.000 0.433 98 T N -1.306 113.092 114.554 -0.259 0.000 3.065 98 T HA 0.240 4.590 4.350 0.000 0.000 0.252 98 T C 1.286 175.807 174.700 -0.298 0.000 1.099 98 T CA 0.092 62.033 62.100 -0.263 0.000 1.063 98 T CB 0.145 68.911 68.868 -0.171 0.000 0.948 98 T HN 0.275 nan 8.240 nan 0.000 0.506 99 L N 0.391 121.458 121.223 -0.260 0.000 4.560 99 L HA -0.180 4.160 4.340 0.000 0.000 0.415 99 L C 0.382 177.279 176.870 0.046 0.000 1.123 99 L CA 0.208 54.986 54.840 -0.103 0.000 0.991 99 L CB -2.278 39.634 42.059 -0.245 0.000 2.127 99 L HN 0.582 nan 8.230 nan 0.000 0.765 100 N N 1.551 120.238 118.700 -0.021 0.000 2.513 100 N HA 0.038 4.778 4.740 0.000 0.000 0.268 100 N C 0.479 176.043 175.510 0.091 0.000 1.180 100 N CA 0.252 53.325 53.050 0.039 0.000 0.948 100 N CB 0.318 38.799 38.487 -0.010 0.000 1.083 100 N HN 0.289 nan 8.380 nan 0.000 0.455 101 N N 1.806 120.553 118.700 0.079 0.000 2.758 101 N HA -0.189 4.551 4.740 0.000 0.000 0.248 101 N C -1.258 174.243 175.510 -0.016 0.000 1.076 101 N CA 0.531 53.537 53.050 -0.073 0.000 0.696 101 N CB -1.085 37.264 38.487 -0.229 0.000 0.979 101 N HN 0.675 nan 8.380 nan 0.000 0.550 102 D N 1.346 121.784 120.400 0.064 0.000 2.600 102 D HA 0.359 5.000 4.640 0.000 0.000 0.226 102 D C 0.059 176.285 176.300 -0.123 0.000 1.119 102 D CA 0.113 54.142 54.000 0.049 0.000 1.051 102 D CB -0.260 40.670 40.800 0.218 0.000 1.106 102 D HN 0.509 nan 8.370 nan 0.000 0.491 103 I N 1.571 121.994 120.570 -0.244 0.000 2.722 103 I HA 0.441 4.611 4.170 0.000 0.000 0.295 103 I C -1.719 174.361 176.117 -0.061 0.000 1.161 103 I CA -0.961 60.222 61.300 -0.195 0.000 1.032 103 I CB 1.809 39.571 38.000 -0.397 0.000 1.244 103 I HN 0.078 nan 8.210 nan 0.000 0.421 104 M N 7.820 127.451 119.600 0.052 0.000 2.433 104 M HA 0.541 5.021 4.480 0.000 0.000 0.290 104 M C -2.249 174.178 176.300 0.212 0.000 1.173 104 M CA -0.629 54.760 55.300 0.148 0.000 0.905 104 M CB 2.223 34.866 32.600 0.070 0.000 1.692 104 M HN 0.498 nan 8.290 nan 0.000 0.462 105 L N 5.502 126.890 121.223 0.275 0.000 2.313 105 L HA 0.606 4.946 4.340 0.000 0.000 0.283 105 L C -1.072 176.012 176.870 0.357 0.000 1.013 105 L CA -0.638 54.386 54.840 0.306 0.000 0.816 105 L CB 1.848 44.030 42.059 0.205 0.000 1.236 105 L HN 0.681 nan 8.230 nan 0.000 0.419 106 I N 3.483 124.230 120.570 0.295 0.000 2.389 106 I HA 0.324 4.494 4.170 0.000 0.000 0.288 106 I C -0.117 175.895 176.117 -0.174 0.000 0.999 106 I CA -0.546 60.806 61.300 0.087 0.000 1.129 106 I CB 1.938 39.957 38.000 0.031 0.000 1.288 106 I HN 0.528 nan 8.210 nan 0.000 0.444 107 K N 6.876 126.931 120.400 -0.576 0.000 2.172 107 K HA 0.549 4.869 4.320 0.000 0.000 0.276 107 K C -0.945 175.324 176.600 -0.552 0.000 1.013 107 K CA -0.580 55.016 56.287 -1.151 0.000 0.913 107 K CB 1.023 32.685 32.500 -1.397 0.000 1.055 107 K HN 0.550 nan 8.250 nan 0.000 0.461 108 L N 4.827 125.761 121.223 -0.481 0.000 2.305 108 L HA 0.169 4.509 4.340 0.000 0.000 0.281 108 L C 1.509 178.247 176.870 -0.221 0.000 1.085 108 L CA -0.208 54.480 54.840 -0.254 0.000 0.813 108 L CB 1.134 43.091 42.059 -0.170 0.000 1.157 108 L HN 0.806 nan 8.230 nan 0.000 0.436 109 K N 1.545 121.857 120.400 -0.147 0.000 2.152 109 K HA -0.125 4.195 4.320 0.000 0.000 0.206 109 K C 0.458 177.005 176.600 -0.087 0.000 1.048 109 K CA 1.212 57.433 56.287 -0.109 0.000 0.933 109 K CB 0.238 32.693 32.500 -0.074 0.000 0.721 109 K HN 0.755 nan 8.250 nan 0.000 0.447 110 S N -1.232 114.422 115.700 -0.076 0.000 2.549 110 S HA 0.650 5.120 4.470 0.000 0.000 0.280 110 S C -0.767 173.801 174.600 -0.053 0.000 1.109 110 S CA -0.955 57.213 58.200 -0.053 0.000 0.905 110 S CB 1.956 65.137 63.200 -0.032 0.000 1.081 110 S HN 0.209 nan 8.310 nan 0.000 0.477 111 A N 1.764 124.562 122.820 -0.037 0.000 2.520 111 A HA 0.621 4.942 4.320 0.000 0.000 0.245 111 A C 0.825 178.404 177.584 -0.008 0.000 1.072 111 A CA 0.023 52.046 52.037 -0.023 0.000 0.761 111 A CB -0.673 18.325 19.000 -0.003 0.000 1.004 111 A HN 1.670 nan 8.150 nan 0.000 0.499 112 A N 2.714 125.535 122.820 0.001 0.000 2.407 112 A HA 0.512 4.832 4.320 0.000 0.000 0.248 112 A C 0.676 178.272 177.584 0.020 0.000 1.082 112 A CA -0.124 51.922 52.037 0.015 0.000 0.785 112 A CB 0.038 19.055 19.000 0.028 0.000 1.020 112 A HN 0.942 nan 8.150 nan 0.000 0.489 113 S N 1.603 117.314 115.700 0.018 0.000 2.416 113 S HA 0.422 4.892 4.470 0.000 0.000 0.287 113 S C -0.166 174.450 174.600 0.026 0.000 1.139 113 S CA -0.234 57.976 58.200 0.017 0.000 1.058 113 S CB -0.217 62.989 63.200 0.009 0.000 0.967 113 S HN 0.480 nan 8.310 nan 0.000 0.495 114 L N 3.785 125.026 121.223 0.030 0.000 2.325 114 L HA 0.424 4.764 4.340 0.000 0.000 0.279 114 L C 1.113 178.002 176.870 0.030 0.000 1.054 114 L CA -0.835 54.027 54.840 0.037 0.000 0.804 114 L CB 0.733 42.818 42.059 0.044 0.000 1.200 114 L HN 0.579 nan 8.230 nan 0.000 0.436 115 D N 1.050 121.469 120.400 0.032 0.000 2.256 115 D HA -0.031 4.609 4.640 0.000 0.000 0.279 115 D C 1.175 177.492 176.300 0.028 0.000 1.209 115 D CA 0.860 54.876 54.000 0.026 0.000 0.946 115 D CB -0.241 40.574 40.800 0.025 0.000 0.914 115 D HN 0.477 nan 8.370 nan 0.000 0.278 116 S N -1.543 114.174 115.700 0.029 0.000 2.524 116 S HA 0.210 4.680 4.470 0.000 0.000 0.222 116 S C 1.826 176.447 174.600 0.035 0.000 1.040 116 S CA -0.509 57.711 58.200 0.033 0.000 0.915 116 S CB 0.154 63.370 63.200 0.027 0.000 0.831 116 S HN 0.217 nan 8.310 nan 0.000 0.492 117 R N 0.761 121.280 120.500 0.031 0.000 2.240 117 R HA 0.289 4.629 4.340 0.000 0.000 0.203 117 R C -0.484 175.839 176.300 0.038 0.000 1.011 117 R CA 0.451 56.569 56.100 0.030 0.000 1.007 117 R CB 0.163 30.479 30.300 0.027 0.000 0.911 117 R HN 0.250 nan 8.270 nan 0.000 0.468 118 V N 1.088 121.029 119.914 0.046 0.000 2.419 118 V HA 0.602 4.723 4.120 0.000 0.000 0.287 118 V C -0.663 175.474 176.094 0.072 0.000 1.017 118 V CA -0.746 61.590 62.300 0.059 0.000 0.844 118 V CB 1.352 33.208 31.823 0.054 0.000 1.011 118 V HN 0.217 nan 8.190 nan 0.000 0.429 119 A N 3.462 126.341 122.820 0.099 0.000 2.556 119 A HA 0.952 5.272 4.320 0.000 0.000 0.294 119 A C -0.132 177.549 177.584 0.162 0.000 1.091 119 A CA -0.390 51.717 52.037 0.116 0.000 0.704 119 A CB 2.052 21.120 19.000 0.114 0.000 1.300 119 A HN 0.944 nan 8.150 nan 0.000 0.406 120 S N 0.022 115.798 115.700 0.128 0.000 2.632 120 S HA 0.684 5.154 4.470 0.000 0.000 0.271 120 S C -0.277 174.371 174.600 0.080 0.000 1.260 120 S CA -0.344 57.928 58.200 0.120 0.000 1.010 120 S CB 1.045 64.295 63.200 0.084 0.000 0.965 120 S HN 1.241 nan 8.310 nan 0.000 0.534 121 I N 1.527 122.098 120.570 0.002 0.000 2.441 121 I HA 0.492 4.662 4.170 0.000 0.000 0.295 121 I C 0.244 176.298 176.117 -0.106 0.000 0.994 121 I CA -0.191 60.998 61.300 -0.185 0.000 1.144 121 I CB 1.861 39.509 38.000 -0.586 0.000 1.314 121 I HN 0.863 nan 8.210 nan 0.000 0.445 122 S N 6.480 122.120 115.700 -0.099 0.000 2.576 122 S HA 0.434 4.904 4.470 0.000 0.000 0.276 122 S C -0.092 174.475 174.600 -0.056 0.000 1.339 122 S CA -0.474 57.692 58.200 -0.057 0.000 1.039 122 S CB 0.186 63.359 63.200 -0.045 0.000 0.902 122 S HN 0.552 nan 8.310 nan 0.000 0.516 123 L N 5.399 126.606 121.223 -0.026 0.000 2.418 123 L HA 0.448 4.788 4.340 0.000 0.000 0.265 123 L C -1.737 175.126 176.870 -0.011 0.000 1.143 123 L CA -2.156 52.680 54.840 -0.007 0.000 0.809 123 L CB 0.788 42.855 42.059 0.013 0.000 1.124 123 L HN 0.566 nan 8.230 nan 0.000 0.456 124 P HA 0.118 nan 4.420 nan 0.000 0.274 124 P C -0.689 176.606 177.300 -0.007 0.000 1.231 124 P CA -0.330 62.762 63.100 -0.013 0.000 0.790 124 P CB 0.997 32.688 31.700 -0.015 0.000 0.951 128 c N 2.131 120.695 118.600 -0.061 0.000 2.657 128 c HA 0.758 5.328 4.570 0.000 0.000 0.404 128 c C 1.463 175.483 174.090 -0.117 0.000 1.291 128 c CA 0.300 56.572 56.329 -0.096 0.000 2.218 128 c CB -0.330 42.124 42.510 -0.094 0.000 2.687 128 c HN 1.110 nan 8.230 nan 0.000 0.634 129 A N 2.885 125.599 122.820 -0.176 0.000 2.327 129 A HA 0.578 4.898 4.320 0.000 0.000 0.283 129 A C 0.526 178.009 177.584 -0.170 0.000 1.127 129 A CA -0.164 51.769 52.037 -0.173 0.000 0.810 129 A CB 0.296 19.166 19.000 -0.217 0.000 1.066 129 A HN 1.089 nan 8.150 nan 0.000 0.492 133 G N 0.609 109.375 108.800 -0.055 0.000 2.241 133 G HA2 -0.102 3.858 3.960 0.000 0.000 0.244 133 G HA3 -0.102 3.858 3.960 0.000 0.000 0.244 133 G C 0.522 175.392 174.900 -0.051 0.000 0.998 133 G CA 0.607 45.678 45.100 -0.049 0.000 0.621 133 G HN 1.747 nan 8.290 nan 0.000 0.519 134 T N 3.127 117.644 114.554 -0.063 0.000 2.853 134 T HA 0.403 4.753 4.350 0.000 0.000 0.298 134 T C 0.291 174.958 174.700 -0.055 0.000 0.978 134 T CA 0.254 62.318 62.100 -0.060 0.000 1.152 134 T CB 1.195 70.014 68.868 -0.082 0.000 0.914 134 T HN 0.254 nan 8.240 nan 0.000 0.539 135 Q N 2.031 121.811 119.800 -0.032 0.000 2.288 135 Q HA 0.327 4.667 4.340 0.000 0.000 0.258 135 Q C -0.380 175.613 176.000 -0.011 0.000 0.957 135 Q CA -0.078 55.717 55.803 -0.014 0.000 0.919 135 Q CB 0.904 29.651 28.738 0.015 0.000 1.185 135 Q HN 0.757 nan 8.270 nan 0.000 0.408 136 c N 1.983 120.577 118.600 -0.010 0.000 2.973 136 c HA 0.646 5.216 4.570 0.000 0.000 0.329 136 c C -0.416 173.688 174.090 0.023 0.000 1.327 136 c CA -0.926 55.399 56.329 -0.006 0.000 1.632 136 c CB 1.268 43.755 42.510 -0.037 0.000 2.098 136 c HN 0.750 nan 8.230 nan 0.000 0.469 137 L N 1.985 123.227 121.223 0.033 0.000 2.305 137 L HA 0.703 5.043 4.340 0.000 0.000 0.284 137 L C -0.840 176.046 176.870 0.027 0.000 1.013 137 L CA -0.012 54.859 54.840 0.051 0.000 0.819 137 L CB 0.310 42.422 42.059 0.088 0.000 1.227 137 L HN 0.563 nan 8.230 nan 0.000 0.417 138 I N 4.332 124.900 120.570 -0.004 0.000 2.441 138 I HA 0.619 4.790 4.170 0.000 0.000 0.295 138 I C -0.222 175.860 176.117 -0.058 0.000 0.994 138 I CA -0.363 60.927 61.300 -0.016 0.000 1.144 138 I CB 1.905 39.895 38.000 -0.015 0.000 1.314 138 I HN 0.748 nan 8.210 nan 0.000 0.445 139 S N 3.411 119.071 115.700 -0.067 0.000 2.618 139 S HA 1.013 5.483 4.470 0.000 0.000 0.277 139 S C -0.511 173.975 174.600 -0.189 0.000 1.138 139 S CA -0.722 57.367 58.200 -0.185 0.000 0.844 139 S CB 2.567 65.611 63.200 -0.261 0.000 1.127 139 S HN 1.123 nan 8.310 nan 0.000 0.474 140 G N -0.439 108.155 108.800 -0.343 0.000 2.321 140 G HA2 0.365 4.325 3.960 0.000 0.000 0.298 140 G HA3 0.365 4.325 3.960 0.000 0.000 0.298 140 G C -1.444 173.231 174.900 -0.376 0.000 1.385 140 G CA -0.819 44.104 45.100 -0.294 0.000 0.856 140 G HN 0.645 nan 8.290 nan 0.000 0.584 141 W N 1.304 122.571 121.300 -0.055 0.000 3.067 141 W HA 0.407 5.067 4.660 0.000 0.000 0.417 141 W C 1.046 177.598 176.519 0.055 0.000 1.029 141 W CA -0.111 57.158 57.345 -0.127 0.000 1.992 141 W CB 0.832 30.001 29.460 -0.485 0.000 1.122 141 W HN 0.811 nan 8.180 nan 0.000 0.681 142 G N 1.113 110.083 108.800 0.283 0.000 2.621 142 G HA2 -0.061 3.899 3.960 0.000 0.000 0.271 142 G HA3 -0.061 3.899 3.960 0.000 0.000 0.271 142 G C 0.074 175.094 174.900 0.199 0.000 1.236 142 G CA -0.439 44.868 45.100 0.345 0.000 0.958 142 G HN -0.062 nan 8.290 nan 0.000 0.512 143 N N -0.648 118.090 118.700 0.064 0.000 2.356 143 N HA -0.027 4.713 4.740 0.000 0.000 0.252 143 N C 1.517 176.930 175.510 -0.161 0.000 1.241 143 N CA 0.788 53.612 53.050 -0.376 0.000 0.861 143 N CB 0.924 39.204 38.487 -0.345 0.000 1.075 143 N HN 0.488 nan 8.380 nan 0.000 0.461 144 T N -1.294 113.150 114.554 -0.184 0.000 3.069 144 T HA 0.182 4.532 4.350 0.000 0.000 0.252 144 T C 0.178 174.832 174.700 -0.076 0.000 1.053 144 T CA -0.185 61.861 62.100 -0.090 0.000 0.964 144 T CB 0.076 68.905 68.868 -0.065 0.000 1.005 144 T HN 0.181 nan 8.240 nan 0.000 0.532 145 K N 0.849 121.187 120.400 -0.103 0.000 2.270 145 K HA 0.607 4.927 4.320 0.000 0.000 0.255 145 K C 1.063 177.638 176.600 -0.042 0.000 0.936 145 K CA -0.323 55.925 56.287 -0.065 0.000 0.809 145 K CB 1.560 34.017 32.500 -0.072 0.000 1.131 145 K HN 0.134 nan 8.250 nan 0.000 0.427 146 S N 1.027 116.716 115.700 -0.017 0.000 2.406 146 S HA -0.014 4.456 4.470 0.000 0.000 0.228 146 S C 0.744 175.346 174.600 0.004 0.000 1.020 146 S CA 1.268 59.469 58.200 0.001 0.000 0.965 146 S CB 0.083 63.288 63.200 0.009 0.000 0.798 146 S HN 0.564 nan 8.310 nan 0.000 0.488 147 S N -0.214 115.484 115.700 -0.003 0.000 2.756 147 S HA 0.630 5.101 4.470 0.000 0.000 0.303 147 S C -0.172 174.424 174.600 -0.006 0.000 1.135 147 S CA 0.181 58.382 58.200 0.002 0.000 1.066 147 S CB 0.452 63.655 63.200 0.005 0.000 1.008 147 S HN 1.040 nan 8.310 nan 0.000 0.482 148 G N 2.854 111.651 108.800 -0.004 0.000 2.396 148 G HA2 0.055 4.015 3.960 0.000 0.000 0.254 148 G HA3 0.055 4.015 3.960 0.000 0.000 0.254 148 G C -0.838 174.044 174.900 -0.031 0.000 1.248 148 G CA -0.323 44.772 45.100 -0.008 0.000 1.033 148 G HN 0.917 nan 8.290 nan 0.000 0.502 149 T N 0.081 114.612 114.554 -0.040 0.000 2.991 149 T HA 0.706 5.056 4.350 0.000 0.000 0.303 149 T C -0.750 173.875 174.700 -0.126 0.000 1.015 149 T CA 0.374 62.416 62.100 -0.097 0.000 1.007 149 T CB 1.578 70.470 68.868 0.040 0.000 1.034 149 T HN 1.586 nan 8.240 nan 0.000 0.446 150 S N 2.839 118.354 115.700 -0.309 0.000 2.536 150 S HA 0.468 4.938 4.470 0.000 0.000 0.246 150 S C -1.780 172.631 174.600 -0.315 0.000 1.077 150 S CA -0.590 57.498 58.200 -0.188 0.000 1.091 150 S CB 0.192 63.334 63.200 -0.097 0.000 1.148 150 S HN 0.546 nan 8.310 nan 0.000 0.447 151 Y N 4.832 125.165 120.300 0.055 0.000 2.326 151 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 151 Y C -1.493 174.449 175.900 0.069 0.000 1.023 151 Y CA -1.606 56.537 58.100 0.072 0.000 1.143 151 Y CB 0.835 39.345 38.460 0.084 0.000 1.183 151 Y HN 0.472 nan 8.280 nan 0.000 0.485 152 P HA 0.126 nan 4.420 nan 0.000 0.276 152 P C -0.417 177.003 177.300 0.200 0.000 1.244 152 P CA -0.237 62.956 63.100 0.156 0.000 0.801 152 P CB 1.791 33.558 31.700 0.112 0.000 1.006 153 D N -0.259 120.234 120.400 0.154 0.000 2.149 153 D HA -0.011 4.629 4.640 0.000 0.000 0.206 153 D C 0.905 177.345 176.300 0.234 0.000 0.967 153 D CA 1.043 55.126 54.000 0.139 0.000 0.848 153 D CB -0.048 40.806 40.800 0.090 0.000 0.998 153 D HN 0.301 nan 8.370 nan 0.000 0.474 154 V N -0.406 119.640 119.914 0.220 0.000 2.973 154 V HA 0.392 4.513 4.120 0.000 0.000 0.314 154 V C 0.131 176.295 176.094 0.116 0.000 1.066 154 V CA -1.242 61.205 62.300 0.246 0.000 1.021 154 V CB 1.561 33.452 31.823 0.113 0.000 1.076 154 V HN -0.094 nan 8.190 nan 0.000 0.462 155 L N 3.154 124.331 121.223 -0.077 0.000 2.499 155 L HA 0.353 4.693 4.340 0.000 0.000 0.273 155 L C 0.247 176.854 176.870 -0.438 0.000 1.195 155 L CA 0.718 55.146 54.840 -0.688 0.000 0.882 155 L CB -0.203 41.422 42.059 -0.723 0.000 1.133 155 L HN 0.738 nan 8.230 nan 0.000 0.483 156 K N 4.090 124.203 120.400 -0.479 0.000 2.123 156 K HA 0.504 4.824 4.320 0.000 0.000 0.259 156 K C -0.950 175.389 176.600 -0.435 0.000 0.960 156 K CA -0.383 55.688 56.287 -0.360 0.000 0.872 156 K CB 1.603 33.962 32.500 -0.234 0.000 1.079 156 K HN 0.609 nan 8.250 nan 0.000 0.440 157 c N 1.841 120.083 118.600 -0.595 0.000 2.707 157 c HA 0.702 5.272 4.570 0.000 0.000 0.313 157 c C -0.952 172.770 174.090 -0.612 0.000 1.209 157 c CA -0.816 55.104 56.329 -0.681 0.000 1.635 157 c CB 1.347 43.266 42.510 -0.984 0.000 2.206 157 c HN 0.759 nan 8.230 nan 0.000 0.485 158 L N 2.877 123.953 121.223 -0.245 0.000 2.505 158 L HA 0.540 4.880 4.340 0.000 0.000 0.266 158 L C -1.255 175.686 176.870 0.119 0.000 0.954 158 L CA -0.179 54.666 54.840 0.009 0.000 0.852 158 L CB 1.276 43.354 42.059 0.032 0.000 1.282 158 L HN 0.462 nan 8.230 nan 0.000 0.403 159 K N 4.076 124.615 120.400 0.231 0.000 2.227 159 K HA 0.868 5.188 4.320 0.000 0.000 0.280 159 K C -0.797 175.945 176.600 0.236 0.000 1.041 159 K CA -0.228 56.178 56.287 0.199 0.000 0.905 159 K CB 1.594 34.214 32.500 0.200 0.000 1.068 159 K HN 0.752 nan 8.250 nan 0.000 0.470 160 A N 4.825 127.720 122.820 0.126 0.000 2.574 160 A HA 0.638 4.958 4.320 0.000 0.000 0.297 160 A C -2.804 174.719 177.584 -0.102 0.000 1.062 160 A CA -1.385 50.664 52.037 0.020 0.000 0.686 160 A CB 2.012 21.027 19.000 0.025 0.000 1.285 160 A HN 0.390 nan 8.150 nan 0.000 0.403 161 P HA 0.436 nan 4.420 nan 0.000 0.284 161 P C -0.520 176.711 177.300 -0.115 0.000 1.258 161 P CA -0.352 62.650 63.100 -0.162 0.000 0.824 161 P CB 0.949 32.531 31.700 -0.196 0.000 1.038 162 I N 2.666 123.193 120.570 -0.071 0.000 2.588 162 I HA 0.126 4.297 4.170 0.000 0.000 0.283 162 I C 0.967 177.076 176.117 -0.013 0.000 1.119 162 I CA 0.008 61.294 61.300 -0.022 0.000 1.419 162 I CB -0.384 37.538 38.000 -0.131 0.000 1.394 162 I HN 0.262 nan 8.210 nan 0.000 0.562 163 L N 4.768 126.025 121.223 0.057 0.000 2.334 163 L HA 0.366 4.706 4.340 0.000 0.000 0.270 163 L C 0.735 177.635 176.870 0.050 0.000 1.018 163 L CA -0.771 54.089 54.840 0.033 0.000 0.811 163 L CB 1.686 43.769 42.059 0.039 0.000 1.271 163 L HN 0.695 nan 8.230 nan 0.000 0.443 164 S N -1.219 114.497 115.700 0.027 0.000 2.573 164 S HA -0.054 4.417 4.470 0.000 0.000 0.277 164 S C 0.578 175.210 174.600 0.053 0.000 1.346 164 S CA -0.347 57.870 58.200 0.028 0.000 1.034 164 S CB 1.083 64.292 63.200 0.015 0.000 0.879 164 S HN 0.758 nan 8.310 nan 0.000 0.528 165 D N 1.999 122.430 120.400 0.053 0.000 2.144 165 D HA -0.108 4.532 4.640 0.000 0.000 0.199 165 D C 1.825 178.161 176.300 0.060 0.000 0.984 165 D CA 1.807 55.848 54.000 0.069 0.000 0.834 165 D CB -0.260 40.574 40.800 0.056 0.000 0.955 165 D HN 0.559 nan 8.370 nan 0.000 0.465 166 S N -0.820 114.905 115.700 0.042 0.000 2.368 166 S HA -0.182 4.288 4.470 0.000 0.000 0.225 166 S C 2.125 176.746 174.600 0.035 0.000 1.030 166 S CA 1.335 59.556 58.200 0.035 0.000 0.999 166 S CB -0.505 62.709 63.200 0.022 0.000 0.844 166 S HN 0.508 nan 8.310 nan 0.000 0.459 167 S N 0.464 116.183 115.700 0.031 0.000 2.402 167 S HA -0.108 4.362 4.470 0.000 0.000 0.229 167 S C 2.077 176.698 174.600 0.034 0.000 1.021 167 S CA 0.962 59.175 58.200 0.022 0.000 0.974 167 S CB -1.035 62.174 63.200 0.016 0.000 0.800 167 S HN 0.580 nan 8.310 nan 0.000 0.484 168 c N 1.974 120.615 118.600 0.069 0.000 2.446 168 c HA 0.108 4.678 4.570 0.000 0.000 0.277 168 c C 2.738 176.916 174.090 0.147 0.000 1.275 168 c CA 1.080 57.480 56.329 0.117 0.000 1.727 168 c CB -1.192 41.395 42.510 0.128 0.000 2.010 168 c HN 0.659 nan 8.230 nan 0.000 0.486 169 K N 0.171 120.638 120.400 0.112 0.000 2.148 169 K HA -0.113 4.208 4.320 0.000 0.000 0.204 169 K C 2.368 179.017 176.600 0.080 0.000 1.050 169 K CA 1.482 57.838 56.287 0.115 0.000 0.942 169 K CB -0.302 32.250 32.500 0.086 0.000 0.724 169 K HN 0.492 nan 8.250 nan 0.000 0.446 170 S N 0.629 116.352 115.700 0.039 0.000 2.383 170 S HA -0.094 4.377 4.470 0.000 0.000 0.227 170 S C 2.026 176.599 174.600 -0.045 0.000 1.026 170 S CA 1.107 59.309 58.200 0.004 0.000 0.981 170 S CB -0.096 63.101 63.200 -0.005 0.000 0.818 170 S HN 0.363 nan 8.310 nan 0.000 0.472 171 A N -0.415 122.347 122.820 -0.096 0.000 1.930 171 A HA 0.154 4.474 4.320 0.000 0.000 0.217 171 A C 0.422 177.707 177.584 -0.498 0.000 1.175 171 A CA 0.813 52.654 52.037 -0.326 0.000 0.627 171 A CB -0.366 18.384 19.000 -0.416 0.000 0.815 171 A HN 0.667 nan 8.150 nan 0.000 0.443 172 Y N -0.630 119.702 120.300 0.054 0.000 2.584 172 Y HA 0.336 4.886 4.550 0.000 0.000 0.358 172 Y C -2.733 173.231 175.900 0.106 0.000 1.028 172 Y CA -2.718 55.449 58.100 0.113 0.000 1.148 172 Y CB 0.577 39.151 38.460 0.191 0.000 1.126 172 Y HN 0.090 nan 8.280 nan 0.000 0.658 173 P HA 0.021 nan 4.420 nan 0.000 0.260 173 P C 0.945 178.317 177.300 0.119 0.000 1.185 173 P CA 1.439 64.608 63.100 0.114 0.000 0.763 173 P CB 0.607 32.347 31.700 0.067 0.000 0.776 174 G N 3.194 112.055 108.800 0.101 0.000 2.179 174 G HA2 -0.317 3.644 3.960 0.000 0.000 0.257 174 G HA3 -0.317 3.644 3.960 0.000 0.000 0.257 174 G C 0.639 175.589 174.900 0.084 0.000 1.010 174 G CA 0.287 45.432 45.100 0.076 0.000 0.736 174 G HN 0.592 nan 8.290 nan 0.000 0.513 175 Q N -1.239 118.650 119.800 0.148 0.000 2.245 175 Q HA 0.314 4.654 4.340 0.000 0.000 0.250 175 Q C 0.733 176.866 176.000 0.222 0.000 0.830 175 Q CA -0.199 55.697 55.803 0.156 0.000 0.950 175 Q CB 1.026 29.917 28.738 0.256 0.000 1.124 175 Q HN 0.499 nan 8.270 nan 0.000 0.502 176 I N 2.906 123.608 120.570 0.221 0.000 2.312 176 I HA 0.127 4.298 4.170 0.000 0.000 0.291 176 I C 0.887 177.084 176.117 0.133 0.000 1.031 176 I CA 0.195 61.614 61.300 0.198 0.000 1.293 176 I CB 0.442 38.547 38.000 0.175 0.000 1.403 176 I HN 0.087 nan 8.210 nan 0.000 0.484 177 T N 1.601 116.232 114.554 0.127 0.000 2.884 177 T HA 0.237 4.588 4.350 0.000 0.000 0.277 177 T C 1.241 175.993 174.700 0.087 0.000 0.976 177 T CA -0.194 61.958 62.100 0.087 0.000 0.956 177 T CB 1.158 70.069 68.868 0.071 0.000 1.113 177 T HN 0.574 nan 8.240 nan 0.000 0.554 178 S N 0.071 115.805 115.700 0.057 0.000 2.547 178 S HA -0.037 4.433 4.470 0.000 0.000 0.235 178 S C 0.972 175.607 174.600 0.058 0.000 0.980 178 S CA 0.120 58.348 58.200 0.046 0.000 0.941 178 S CB -0.614 62.593 63.200 0.011 0.000 0.763 178 S HN 0.701 nan 8.310 nan 0.000 0.532 179 N N 0.718 119.470 118.700 0.086 0.000 2.235 179 N HA 0.376 5.116 4.740 0.000 0.000 0.209 179 N C -0.436 175.204 175.510 0.217 0.000 1.122 179 N CA 0.216 53.350 53.050 0.140 0.000 0.845 179 N CB 0.358 38.942 38.487 0.161 0.000 1.004 179 N HN 0.514 nan 8.380 nan 0.000 0.499 180 M N 0.337 120.053 119.600 0.194 0.000 2.591 180 M HA 0.493 4.973 4.480 0.000 0.000 0.306 180 M C -1.253 175.188 176.300 0.235 0.000 1.190 180 M CA -1.050 54.352 55.300 0.170 0.000 0.889 180 M CB 2.568 35.246 32.600 0.130 0.000 1.728 180 M HN -0.034 nan 8.290 nan 0.000 0.458 181 F N -0.926 119.068 119.950 0.074 0.000 2.631 181 F HA 0.793 5.320 4.527 0.000 0.000 0.308 181 F C -1.553 174.300 175.800 0.087 0.000 1.097 181 F CA -1.198 56.842 58.000 0.066 0.000 0.952 181 F CB 0.741 39.777 39.000 0.060 0.000 1.307 181 F HN 0.503 nan 8.300 nan 0.000 0.450 182 c N 2.365 121.097 118.600 0.221 0.000 2.364 182 c HA 0.937 5.507 4.570 0.000 0.000 0.356 182 c C 0.115 174.371 174.090 0.277 0.000 1.201 182 c CA 0.047 56.459 56.329 0.138 0.000 2.227 182 c CB 0.678 43.253 42.510 0.109 0.000 2.387 182 c HN 1.082 nan 8.230 nan 0.000 0.546 183 A N 2.088 125.046 122.820 0.229 0.000 2.547 183 A HA 0.608 4.928 4.320 0.000 0.000 0.279 183 A C -1.486 176.146 177.584 0.079 0.000 1.088 183 A CA -0.383 51.731 52.037 0.127 0.000 0.796 183 A CB 0.229 19.231 19.000 0.003 0.000 1.308 183 A HN 0.769 nan 8.150 nan 0.000 0.415 184 Y N 2.772 123.102 120.300 0.050 0.000 2.350 184 Y HA 0.303 4.853 4.550 0.000 0.000 0.340 184 Y C 1.398 177.313 175.900 0.025 0.000 1.006 184 Y CA -0.400 57.720 58.100 0.034 0.000 1.166 184 Y CB 1.105 39.582 38.460 0.029 0.000 1.168 184 Y HN 0.651 nan 8.280 nan 0.000 0.502 185 L N 2.079 123.378 121.223 0.126 0.000 2.265 185 L HA -0.189 4.151 4.340 0.000 0.000 0.215 185 L C 2.062 178.974 176.870 0.070 0.000 1.117 185 L CA 1.422 56.304 54.840 0.070 0.000 0.782 185 L CB -0.237 41.843 42.059 0.035 0.000 0.914 185 L HN 0.759 nan 8.230 nan 0.000 0.441 186 E N 0.775 121.034 120.200 0.099 0.000 2.427 186 E HA 0.075 4.426 4.350 0.000 0.000 0.196 186 E C 0.775 177.407 176.600 0.052 0.000 1.028 186 E CA 0.495 56.932 56.400 0.062 0.000 0.864 186 E CB 0.012 29.743 29.700 0.053 0.000 0.813 186 E HN 0.267 nan 8.360 nan 0.000 0.514 187 G N 1.716 110.564 108.800 0.080 0.000 3.439 187 G HA2 -0.219 3.741 3.960 0.000 0.000 0.684 187 G HA3 -0.219 3.741 3.960 0.000 0.000 0.684 187 G C -0.766 174.162 174.900 0.046 0.000 1.005 187 G CA -0.232 44.906 45.100 0.064 0.000 0.837 187 G HN 0.254 nan 8.290 nan 0.000 0.470 188 K N 0.501 120.942 120.400 0.068 0.000 7.076 188 K HA 0.008 4.328 4.320 0.000 0.000 0.747 188 K C -0.532 176.165 176.600 0.161 0.000 2.505 188 K CA 1.309 57.660 56.287 0.107 0.000 1.814 188 K CB -0.229 32.343 32.500 0.119 0.000 2.142 188 K HN 1.081 nan 8.250 nan 0.000 0.274 189 D N -0.065 120.407 120.400 0.121 0.000 2.764 189 D HA 0.268 4.909 4.640 0.000 0.000 0.293 189 D C -1.191 175.173 176.300 0.106 0.000 1.287 189 D CA 0.121 54.197 54.000 0.128 0.000 0.768 189 D CB 1.342 42.201 40.800 0.098 0.000 1.288 189 D HN 0.333 nan 8.370 nan 0.000 0.426 190 S N -0.432 115.343 115.700 0.126 0.000 2.646 190 S HA 0.785 5.256 4.470 0.000 0.000 0.276 190 S C 0.004 174.646 174.600 0.070 0.000 1.222 190 S CA -0.506 57.761 58.200 0.110 0.000 1.014 190 S CB 1.564 64.867 63.200 0.172 0.000 0.991 190 S HN 0.666 nan 8.310 nan 0.000 0.533 191 c N 0.312 118.962 118.600 0.084 0.000 3.335 191 c HA 0.543 5.113 4.570 0.000 0.000 0.356 191 c C -1.178 173.000 174.090 0.146 0.000 1.570 191 c CA -0.523 55.859 56.329 0.088 0.000 1.271 191 c CB 1.066 43.612 42.510 0.060 0.000 1.873 191 c HN 1.007 nan 8.230 nan 0.000 0.439 192 Q N 0.759 120.663 119.800 0.173 0.000 2.320 192 Q HA 0.398 4.738 4.340 0.000 0.000 0.311 192 Q C 0.939 177.151 176.000 0.354 0.000 1.083 192 Q CA 2.114 58.066 55.803 0.249 0.000 1.001 192 Q CB 0.025 28.920 28.738 0.262 0.000 1.074 192 Q HN 1.442 nan 8.270 nan 0.000 0.379 193 G N 2.690 111.678 108.800 0.313 0.000 2.218 193 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 193 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 193 G C 0.479 175.603 174.900 0.374 0.000 0.994 193 G CA 0.100 45.424 45.100 0.375 0.000 0.637 193 G HN 0.608 nan 8.290 nan 0.000 0.505 194 D N 0.861 121.419 120.400 0.263 0.000 2.346 194 D HA 0.214 4.855 4.640 0.000 0.000 0.206 194 D C 1.400 177.796 176.300 0.159 0.000 1.001 194 D CA 0.637 54.761 54.000 0.206 0.000 0.871 194 D CB 0.149 41.042 40.800 0.154 0.000 0.943 194 D HN 0.315 nan 8.370 nan 0.000 0.518 195 S N -0.490 115.303 115.700 0.155 0.000 2.571 195 S HA 0.235 4.705 4.470 0.000 0.000 0.298 195 S C 1.557 176.165 174.600 0.013 0.000 1.280 195 S CA 1.049 59.326 58.200 0.128 0.000 1.052 195 S CB 0.683 64.029 63.200 0.243 0.000 0.799 195 S HN 0.502 nan 8.310 nan 0.000 0.501 196 G N 2.287 111.090 108.800 0.005 0.000 2.253 196 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 196 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 196 G C 0.479 175.409 174.900 0.050 0.000 0.998 196 G CA 0.129 45.215 45.100 -0.024 0.000 0.621 196 G HN 1.152 nan 8.290 nan 0.000 0.524 197 G N 1.013 109.867 108.800 0.090 0.000 2.651 197 G HA2 0.562 4.522 3.960 0.000 0.000 0.260 197 G HA3 0.562 4.522 3.960 0.000 0.000 0.260 197 G C -1.768 173.216 174.900 0.140 0.000 1.216 197 G CA -0.077 45.093 45.100 0.117 0.000 0.913 197 G HN 0.411 nan 8.290 nan 0.000 0.535 198 P HA 0.357 nan 4.420 nan 0.000 0.281 198 P C -0.924 176.444 177.300 0.113 0.000 1.249 198 P CA -0.439 62.760 63.100 0.166 0.000 0.810 198 P CB 1.971 33.850 31.700 0.298 0.000 1.008 199 V N 3.086 123.046 119.914 0.076 0.000 2.398 199 V HA 0.180 4.300 4.120 0.000 0.000 0.282 199 V C 0.063 176.170 176.094 0.022 0.000 1.014 199 V CA -0.621 61.679 62.300 0.001 0.000 0.838 199 V CB 1.835 33.614 31.823 -0.074 0.000 1.018 199 V HN 0.269 nan 8.190 nan 0.000 0.432 200 V N 4.028 123.953 119.914 0.019 0.000 2.398 200 V HA 0.473 4.593 4.120 0.000 0.000 0.286 200 V C -0.186 175.895 176.094 -0.021 0.000 1.026 200 V CA -0.325 61.961 62.300 -0.024 0.000 0.868 200 V CB 1.684 33.480 31.823 -0.045 0.000 0.982 200 V HN 0.954 nan 8.190 nan 0.000 0.443 201 c N 2.838 121.411 118.600 -0.045 0.000 2.364 201 c HA 0.531 5.101 4.570 0.000 0.000 0.324 201 c C 0.879 174.942 174.090 -0.044 0.000 1.234 201 c CA -0.823 55.479 56.329 -0.045 0.000 1.417 201 c CB 0.343 42.810 42.510 -0.072 0.000 2.101 201 c HN 1.018 nan 8.230 nan 0.000 0.466 202 S N 1.455 117.139 115.700 -0.027 0.000 3.614 202 S HA -0.116 4.354 4.470 0.000 0.000 0.360 202 S C 1.219 175.800 174.600 -0.031 0.000 1.023 202 S CA 1.545 59.731 58.200 -0.024 0.000 1.114 202 S CB -1.493 61.690 63.200 -0.029 0.000 0.907 202 S HN 2.425 nan 8.310 nan 0.000 0.470 203 G N -0.679 108.100 108.800 -0.035 0.000 2.155 203 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 203 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 203 G C 0.019 174.863 174.900 -0.094 0.000 0.983 203 G CA 0.958 46.024 45.100 -0.056 0.000 0.676 203 G HN 0.596 nan 8.290 nan 0.000 0.528 210 Q N 2.223 122.034 119.800 0.019 0.000 2.391 210 Q HA 0.499 4.839 4.340 0.000 0.000 0.211 210 Q C 0.630 176.763 176.000 0.222 0.000 0.908 210 Q CA 0.848 56.671 55.803 0.033 0.000 0.920 210 Q CB 1.670 30.345 28.738 -0.106 0.000 1.056 210 Q HN 0.755 nan 8.270 nan 0.000 0.523 211 G N 0.136 109.101 108.800 0.275 0.000 2.690 211 G HA2 0.668 4.628 3.960 0.000 0.000 0.291 211 G HA3 0.668 4.628 3.960 0.000 0.000 0.291 211 G C -1.368 173.671 174.900 0.232 0.000 1.403 211 G CA -0.598 44.738 45.100 0.394 0.000 0.864 211 G HN 0.017 nan 8.290 nan 0.000 0.480 212 I N 0.819 121.530 120.570 0.234 0.000 2.466 212 I HA 0.253 4.424 4.170 0.000 0.000 0.289 212 I C 0.042 176.309 176.117 0.251 0.000 1.026 212 I CA -1.055 60.361 61.300 0.193 0.000 1.078 212 I CB 2.284 40.358 38.000 0.123 0.000 1.249 212 I HN 0.137 nan 8.210 nan 0.000 0.429 213 V N 5.171 125.247 119.914 0.271 0.000 2.509 213 V HA -0.042 4.079 4.120 0.000 0.000 0.297 213 V C 0.837 176.972 176.094 0.069 0.000 1.014 213 V CA 0.835 63.245 62.300 0.183 0.000 1.127 213 V CB 0.819 32.754 31.823 0.186 0.000 0.925 213 V HN 0.985 nan 8.190 nan 0.000 0.480 214 S N 4.895 120.524 115.700 -0.118 0.000 3.334 214 S HA 0.375 4.845 4.470 0.000 0.000 0.224 214 S C -0.068 174.600 174.600 0.112 0.000 0.959 214 S CA 0.098 58.363 58.200 0.109 0.000 0.815 214 S CB 0.550 63.818 63.200 0.114 0.000 0.861 214 S HN 0.888 nan 8.310 nan 0.000 0.596 215 W N -0.017 121.101 121.300 -0.304 0.000 2.874 215 W HA 0.633 5.293 4.660 0.000 0.000 0.403 215 W C -0.482 175.842 176.519 -0.325 0.000 1.144 215 W CA -0.420 56.755 57.345 -0.283 0.000 1.175 215 W CB 0.305 29.596 29.460 -0.281 0.000 1.483 215 W HN 0.672 nan 8.180 nan 0.000 0.591 216 G N 0.196 109.015 108.800 0.032 0.000 2.328 216 G HA2 0.397 4.358 3.960 0.000 0.000 0.295 216 G HA3 0.397 4.358 3.960 0.000 0.000 0.295 216 G C -1.850 173.176 174.900 0.209 0.000 1.413 216 G CA -0.164 44.841 45.100 -0.159 0.000 0.817 216 G HN 0.692 nan 8.290 nan 0.000 0.546 220 c N 0.928 119.564 118.600 0.059 0.000 3.359 220 c HA 0.802 5.372 4.570 0.000 0.000 0.194 220 c C -0.504 173.614 174.090 0.047 0.000 1.659 220 c CA -0.658 55.701 56.329 0.050 0.000 1.338 220 c CB -0.773 41.762 42.510 0.042 0.000 2.109 220 c HN 0.598 nan 8.230 nan 0.000 0.518 221 Q N 0.416 120.245 119.800 0.048 0.000 2.896 221 Q HA 0.144 4.485 4.340 0.000 0.000 0.241 221 Q C -1.066 174.951 176.000 0.028 0.000 0.999 221 Q CA -0.371 55.454 55.803 0.035 0.000 0.912 221 Q CB 0.990 29.750 28.738 0.036 0.000 2.012 221 Q HN 0.617 nan 8.270 nan 0.000 0.489 222 K N 1.754 122.165 120.400 0.018 0.000 2.436 222 K HA 0.062 4.382 4.320 0.000 0.000 0.275 222 K C 0.146 176.738 176.600 -0.012 0.000 0.999 222 K CA 0.511 56.805 56.287 0.012 0.000 0.980 222 K CB 0.263 32.768 32.500 0.008 0.000 0.919 222 K HN 0.604 nan 8.250 nan 0.000 0.484 223 N N 1.775 120.464 118.700 -0.019 0.000 2.778 223 N HA -0.160 4.581 4.740 0.000 0.000 0.249 223 N C -1.202 174.227 175.510 -0.135 0.000 1.069 223 N CA 1.088 54.100 53.050 -0.063 0.000 0.831 223 N CB -0.516 37.930 38.487 -0.069 0.000 1.142 223 N HN 0.578 nan 8.380 nan 0.000 0.573 224 K N 0.156 120.505 120.400 -0.084 0.000 2.842 224 K HA 0.308 4.628 4.320 0.000 0.000 0.176 224 K C -2.408 174.223 176.600 0.051 0.000 1.080 224 K CA -1.151 55.076 56.287 -0.101 0.000 0.954 224 K CB 2.012 34.499 32.500 -0.022 0.000 1.203 224 K HN 0.144 nan 8.250 nan 0.000 0.611 225 P HA 0.050 nan 4.420 nan 0.000 0.272 225 P C 0.435 177.776 177.300 0.068 0.000 1.230 225 P CA -0.137 63.016 63.100 0.089 0.000 0.788 225 P CB 0.868 32.613 31.700 0.075 0.000 0.949 226 G N 0.368 109.176 108.800 0.013 0.000 2.491 226 G HA2 0.375 4.336 3.960 0.000 0.000 0.242 226 G HA3 0.375 4.336 3.960 0.000 0.000 0.242 226 G C -0.443 174.136 174.900 -0.535 0.000 1.266 226 G CA -0.364 44.578 45.100 -0.263 0.000 0.844 226 G HN 0.353 nan 8.290 nan 0.000 0.571 227 V N 1.737 121.012 119.914 -1.065 0.000 2.483 227 V HA 0.532 4.652 4.120 0.000 0.000 0.295 227 V C -0.824 174.513 176.094 -1.263 0.000 1.035 227 V CA -0.526 61.088 62.300 -1.142 0.000 0.896 227 V CB 1.018 31.738 31.823 -1.840 0.000 0.986 227 V HN 0.654 nan 8.190 nan 0.000 0.447 228 Y N 0.353 120.220 120.300 -0.722 0.000 2.545 228 Y HA 0.483 5.034 4.550 0.000 0.000 0.348 228 Y C 0.611 176.240 175.900 -0.452 0.000 1.002 228 Y CA -0.935 56.775 58.100 -0.650 0.000 1.039 228 Y CB 1.929 39.764 38.460 -1.041 0.000 1.271 228 Y HN 0.515 nan 8.280 nan 0.000 0.467 229 T N 2.025 116.586 114.554 0.012 0.000 2.870 229 T HA 0.095 4.445 4.350 0.000 0.000 0.300 229 T C -0.048 174.854 174.700 0.337 0.000 0.989 229 T CA -0.573 61.618 62.100 0.152 0.000 1.139 229 T CB 0.244 69.180 68.868 0.113 0.000 0.920 229 T HN 0.368 nan 8.240 nan 0.000 0.537 230 K N 3.760 124.430 120.400 0.450 0.000 2.171 230 K HA 0.196 4.517 4.320 0.000 0.000 0.274 230 K C 1.056 177.912 176.600 0.428 0.000 1.110 230 K CA -0.311 56.285 56.287 0.514 0.000 0.952 230 K CB -0.168 32.557 32.500 0.375 0.000 1.309 230 K HN 0.393 nan 8.250 nan 0.000 0.414 231 V N 3.159 123.299 119.914 0.377 0.000 2.469 231 V HA -0.347 3.773 4.120 0.000 0.000 0.251 231 V C 2.277 178.528 176.094 0.261 0.000 1.064 231 V CA 1.874 64.376 62.300 0.337 0.000 1.066 231 V CB -1.000 30.956 31.823 0.222 0.000 0.667 231 V HN 0.994 nan 8.190 nan 0.000 0.461 232 c N 0.234 118.917 118.600 0.138 0.000 2.422 232 c HA -0.052 4.518 4.570 0.000 0.000 0.286 232 c C 2.145 176.246 174.090 0.017 0.000 1.412 232 c CA 0.580 56.942 56.329 0.056 0.000 1.786 232 c CB -1.691 40.814 42.510 -0.008 0.000 1.835 232 c HN 0.572 nan 8.230 nan 0.000 0.533 233 N N -0.217 118.464 118.700 -0.033 0.000 2.422 233 N HA 0.098 4.838 4.740 0.000 0.000 0.181 233 N C 0.575 175.840 175.510 -0.408 0.000 1.080 233 N CA 0.812 53.697 53.050 -0.275 0.000 0.893 233 N CB -0.274 37.918 38.487 -0.491 0.000 0.973 233 N HN 0.767 nan 8.380 nan 0.000 0.456 234 Y N -1.140 119.225 120.300 0.109 0.000 2.557 234 Y HA 0.272 4.822 4.550 0.000 0.000 0.247 234 Y C 1.752 177.799 175.900 0.245 0.000 1.164 234 Y CA -0.301 57.923 58.100 0.208 0.000 1.218 234 Y CB 0.195 38.804 38.460 0.249 0.000 1.210 234 Y HN -0.222 nan 8.280 nan 0.000 0.529 235 V N -0.486 119.574 119.914 0.243 0.000 2.282 235 V HA -0.358 3.762 4.120 0.000 0.000 0.249 235 V C 2.478 178.651 176.094 0.132 0.000 1.057 235 V CA 2.487 64.883 62.300 0.160 0.000 1.032 235 V CB -0.750 31.123 31.823 0.084 0.000 0.645 235 V HN 0.501 nan 8.190 nan 0.000 0.447 236 S N -1.531 114.249 115.700 0.133 0.000 2.368 236 S HA -0.272 4.199 4.470 0.000 0.000 0.225 236 S C 1.659 176.338 174.600 0.131 0.000 1.030 236 S CA 1.964 60.224 58.200 0.100 0.000 0.999 236 S CB -0.491 62.764 63.200 0.092 0.000 0.844 236 S HN 0.736 nan 8.310 nan 0.000 0.459 237 W N 1.778 123.119 121.300 0.068 0.000 2.381 237 W HA 0.006 4.666 4.660 0.000 0.000 0.301 237 W C 1.706 178.240 176.519 0.025 0.000 1.205 237 W CA 1.296 58.687 57.345 0.078 0.000 1.285 237 W CB -0.433 29.153 29.460 0.209 0.000 1.133 237 W HN 0.296 nan 8.180 nan 0.000 0.521 238 I N 0.931 121.528 120.570 0.044 0.000 2.142 238 I HA -0.354 3.817 4.170 0.000 0.000 0.240 238 I C 2.400 178.291 176.117 -0.377 0.000 1.078 238 I CA 1.845 62.994 61.300 -0.251 0.000 1.343 238 I CB -0.662 37.350 38.000 0.021 0.000 1.046 238 I HN -0.073 nan 8.210 nan 0.000 0.405 239 K N 0.148 120.422 120.400 -0.209 0.000 2.032 239 K HA -0.272 4.048 4.320 0.000 0.000 0.209 239 K C 2.187 178.622 176.600 -0.274 0.000 1.048 239 K CA 1.608 57.765 56.287 -0.217 0.000 0.927 239 K CB -0.227 32.207 32.500 -0.110 0.000 0.712 239 K HN 0.136 nan 8.250 nan 0.000 0.441 240 Q N 0.617 120.267 119.800 -0.249 0.000 2.079 240 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 240 Q C 1.822 177.609 176.000 -0.354 0.000 0.974 240 Q CA 1.981 57.642 55.803 -0.237 0.000 0.840 240 Q CB -0.290 28.359 28.738 -0.149 0.000 0.898 240 Q HN 0.214 nan 8.270 nan 0.000 0.430 241 T N 1.019 115.227 114.554 -0.577 0.000 2.746 241 T HA -0.135 4.215 4.350 0.000 0.000 0.267 241 T C 1.719 176.021 174.700 -0.662 0.000 1.039 241 T CA 1.556 63.252 62.100 -0.674 0.000 1.142 241 T CB -0.427 67.750 68.868 -1.153 0.000 0.866 241 T HN 0.580 nan 8.240 nan 0.000 0.444 242 I N 0.895 120.937 120.570 -0.881 0.000 2.394 242 I HA 0.157 4.327 4.170 0.000 0.000 0.251 242 I C 2.455 178.211 176.117 -0.600 0.000 1.136 242 I CA 1.172 61.696 61.300 -1.294 0.000 1.425 242 I CB -0.709 36.272 38.000 -1.698 0.000 1.079 242 I HN 0.085 nan 8.210 nan 0.000 0.425 243 A N 0.986 123.576 122.820 -0.384 0.000 2.066 243 A HA -0.036 4.284 4.320 0.000 0.000 0.218 243 A C 2.225 179.742 177.584 -0.113 0.000 1.157 243 A CA 1.323 53.248 52.037 -0.186 0.000 0.670 243 A CB -0.879 18.028 19.000 -0.154 0.000 0.804 243 A HN 0.644 nan 8.150 nan 0.000 0.453 244 S N -0.689 114.925 115.700 -0.143 0.000 2.583 244 S HA 0.296 4.766 4.470 0.000 0.000 0.239 244 S C 0.192 174.784 174.600 -0.014 0.000 0.966 244 S CA -0.710 57.447 58.200 -0.072 0.000 0.973 244 S CB -0.223 62.926 63.200 -0.085 0.000 0.794 244 S HN 0.469 nan 8.310 nan 0.000 0.463 245 N N 0.000 118.727 118.700 0.045 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.162 53.050 0.187 0.000 0.885 245 N CB 0.000 38.667 38.487 0.301 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667