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 1mtv_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.092 176.117 -0.042 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 16 I CB 0.000 37.952 38.000 -0.081 0.000 1.214 17 V N 3.906 123.813 119.914 -0.012 0.000 2.427 17 V HA 0.692 4.813 4.120 0.001 0.000 0.286 17 V C 1.121 177.219 176.094 0.007 0.000 1.034 17 V CA 0.463 62.757 62.300 -0.009 0.000 0.893 17 V CB 1.298 33.122 31.823 0.002 0.000 0.982 17 V HN 1.147 nan 8.190 nan 0.000 0.452 18 G N 3.472 112.272 108.800 -0.000 0.000 2.153 18 G HA2 -0.157 3.803 3.960 0.001 0.000 0.252 18 G HA3 -0.157 3.803 3.960 0.001 0.000 0.252 18 G C 0.497 175.415 174.900 0.029 0.000 0.994 18 G CA 0.264 45.367 45.100 0.005 0.000 0.698 18 G HN 1.300 nan 8.290 nan 0.000 0.521 19 G N -0.729 108.083 108.800 0.020 0.000 2.606 19 G HA2 0.837 4.798 3.960 0.001 0.000 0.262 19 G HA3 0.837 4.798 3.960 0.001 0.000 0.262 19 G C -0.330 174.624 174.900 0.091 0.000 1.394 19 G CA -0.392 44.726 45.100 0.031 0.000 1.044 19 G HN 1.313 nan 8.290 nan 0.000 0.553 20 Y N -3.128 117.153 120.300 -0.031 0.000 2.581 20 Y HA 0.664 5.214 4.550 0.001 0.000 0.345 20 Y C -0.114 175.759 175.900 -0.045 0.000 1.036 20 Y CA -1.432 56.649 58.100 -0.032 0.000 1.042 20 Y CB 0.577 39.021 38.460 -0.026 0.000 1.289 20 Y HN 0.419 nan 8.280 nan 0.000 0.471 21 T N 1.862 116.449 114.554 0.054 0.000 2.817 21 T HA 0.049 4.399 4.350 0.001 0.000 0.295 21 T C 0.873 175.573 174.700 -0.001 0.000 0.958 21 T CA -0.163 61.919 62.100 -0.030 0.000 1.157 21 T CB 0.253 69.135 68.868 0.024 0.000 0.898 21 T HN 0.940 nan 8.240 nan 0.000 0.536 22 c N 2.657 121.160 118.600 -0.162 0.000 2.429 22 c HA 0.342 4.913 4.570 0.001 0.000 0.277 22 c C 1.700 175.800 174.090 0.017 0.000 1.262 22 c CA 0.447 56.713 56.329 -0.106 0.000 1.733 22 c CB -1.659 40.725 42.510 -0.210 0.000 2.010 22 c HN 1.262 nan 8.230 nan 0.000 0.483 23 G N -0.716 108.078 108.800 -0.009 0.000 2.742 23 G HA2 0.418 4.379 3.960 0.001 0.000 0.686 23 G HA3 0.418 4.379 3.960 0.001 0.000 0.686 23 G C -0.442 174.456 174.900 -0.004 0.000 1.220 23 G CA -0.492 44.616 45.100 0.014 0.000 0.783 23 G HN 1.096 nan 8.290 nan 0.000 0.646 24 A N 2.308 125.135 122.820 0.012 0.000 2.573 24 A HA 0.422 4.743 4.320 0.001 0.000 0.250 24 A C 1.489 179.076 177.584 0.006 0.000 1.049 24 A CA 1.176 53.223 52.037 0.018 0.000 0.767 24 A CB -0.279 18.738 19.000 0.028 0.000 0.965 24 A HN 2.084 nan 8.150 nan 0.000 0.514 25 N N 1.385 120.086 118.700 0.000 0.000 2.721 25 N HA -0.200 4.540 4.740 0.001 0.000 0.249 25 N C 0.818 176.306 175.510 -0.037 0.000 1.072 25 N CA 1.549 54.590 53.050 -0.015 0.000 0.710 25 N CB -1.923 36.568 38.487 0.006 0.000 0.993 25 N HN 1.085 nan 8.380 nan 0.000 0.547 26 T N -4.415 110.106 114.554 -0.055 0.000 3.081 26 T HA 0.214 4.565 4.350 0.001 0.000 0.255 26 T C 0.827 175.466 174.700 -0.102 0.000 1.113 26 T CA 0.348 62.420 62.100 -0.047 0.000 1.082 26 T CB 0.467 69.325 68.868 -0.016 0.000 0.939 26 T HN 0.050 nan 8.240 nan 0.000 0.506 27 V N 3.790 123.577 119.914 -0.212 0.000 2.320 27 V HA 0.293 4.413 4.120 0.001 0.000 0.257 27 V C -1.504 174.283 176.094 -0.511 0.000 0.996 27 V CA -1.698 60.316 62.300 -0.476 0.000 0.928 27 V CB 1.056 32.569 31.823 -0.516 0.000 1.169 27 V HN 0.188 nan 8.190 nan 0.000 0.475 28 P HA -0.181 nan 4.420 nan 0.000 0.221 28 P C 1.077 178.338 177.300 -0.066 0.000 1.145 28 P CA 1.477 64.509 63.100 -0.113 0.000 0.795 28 P CB 0.079 31.783 31.700 0.007 0.000 0.775 29 Y N -1.244 119.081 120.300 0.043 0.000 2.511 29 Y HA 0.359 4.909 4.550 0.001 0.000 0.279 29 Y C 1.244 177.184 175.900 0.065 0.000 1.157 29 Y CA -1.063 57.068 58.100 0.052 0.000 1.300 29 Y CB -1.393 37.093 38.460 0.043 0.000 1.052 29 Y HN -0.130 nan 8.280 nan 0.000 0.529 30 Q N 2.756 122.442 119.800 -0.192 0.000 2.313 30 Q HA 0.394 4.734 4.340 0.001 0.000 0.266 30 Q C -0.452 175.633 176.000 0.142 0.000 0.989 30 Q CA -0.332 55.456 55.803 -0.025 0.000 0.890 30 Q CB 1.241 29.857 28.738 -0.203 0.000 1.200 30 Q HN 0.361 nan 8.270 nan 0.000 0.396 31 V N 1.027 121.066 119.914 0.209 0.000 2.960 31 V HA 0.844 4.965 4.120 0.001 0.000 0.315 31 V C -0.872 175.384 176.094 0.269 0.000 1.087 31 V CA -0.635 61.790 62.300 0.208 0.000 0.982 31 V CB 2.182 34.078 31.823 0.123 0.000 1.039 31 V HN 0.737 nan 8.190 nan 0.000 0.437 32 S N 3.425 119.200 115.700 0.125 0.000 2.478 32 S HA 0.693 5.163 4.470 0.001 0.000 0.312 32 S C -0.739 173.767 174.600 -0.157 0.000 1.094 32 S CA -0.742 57.469 58.200 0.019 0.000 1.081 32 S CB 0.592 63.621 63.200 -0.285 0.000 1.007 32 S HN 0.802 nan 8.310 nan 0.000 0.475 33 L N 5.452 126.452 121.223 -0.372 0.000 2.265 33 L HA 0.516 4.856 4.340 0.001 0.000 0.288 33 L C 0.616 177.077 176.870 -0.681 0.000 1.058 33 L CA -0.613 53.880 54.840 -0.578 0.000 0.809 33 L CB 0.877 42.392 42.059 -0.906 0.000 1.179 33 L HN 0.658 nan 8.230 nan 0.000 0.429 38 G N 0.551 109.115 108.800 -0.395 0.000 2.195 38 G HA2 -0.091 3.870 3.960 0.001 0.000 0.224 38 G HA3 -0.091 3.870 3.960 0.001 0.000 0.224 38 G C -0.196 174.670 174.900 -0.056 0.000 0.990 38 G CA 0.684 45.675 45.100 -0.182 0.000 0.639 38 G HN 1.956 nan 8.290 nan 0.000 0.514 39 Y N -2.425 117.857 120.300 -0.029 0.000 2.702 39 Y HA 0.695 5.246 4.550 0.001 0.000 0.336 39 Y C -0.476 175.448 175.900 0.040 0.000 1.203 39 Y CA -1.398 56.690 58.100 -0.019 0.000 1.072 39 Y CB 0.107 38.556 38.460 -0.019 0.000 1.327 39 Y HN 0.456 nan 8.280 nan 0.000 0.456 40 H N 1.984 121.087 119.070 0.054 0.000 2.722 40 H HA 0.384 4.940 4.556 0.001 0.000 0.328 40 H C -0.120 175.325 175.328 0.195 0.000 1.067 40 H CA 0.184 56.198 56.048 -0.057 0.000 1.447 40 H CB 0.655 30.304 29.762 -0.187 0.000 1.469 40 H HN 0.664 nan 8.280 nan 0.000 0.544 41 F N 0.928 120.578 119.950 -0.501 0.000 2.819 41 F HA 0.442 4.970 4.527 0.001 0.000 0.325 41 F C -0.492 175.100 175.800 -0.346 0.000 1.041 41 F CA -0.689 57.170 58.000 -0.234 0.000 1.184 41 F CB 0.081 39.079 39.000 -0.003 0.000 1.019 41 F HN 0.468 nan 8.300 nan 0.000 0.590 42 c N 0.525 118.404 118.600 -1.201 0.000 3.311 42 c HA 0.780 5.350 4.570 0.001 0.000 0.325 42 c C 0.600 174.431 174.090 -0.432 0.000 1.352 42 c CA -0.510 55.447 56.329 -0.620 0.000 1.308 42 c CB 1.188 43.412 42.510 -0.477 0.000 1.619 42 c HN 0.704 nan 8.230 nan 0.000 0.469 43 G N -0.236 108.541 108.800 -0.038 0.000 2.613 43 G HA2 0.852 4.812 3.960 0.001 0.000 0.303 43 G HA3 0.852 4.812 3.960 0.001 0.000 0.303 43 G C -0.332 174.597 174.900 0.048 0.000 1.312 43 G CA 0.129 45.318 45.100 0.148 0.000 1.036 43 G HN 1.471 nan 8.290 nan 0.000 0.513 44 G N -1.912 106.955 108.800 0.112 0.000 2.495 44 G HA2 0.518 4.478 3.960 0.001 0.000 0.294 44 G HA3 0.518 4.478 3.960 0.001 0.000 0.294 44 G C -1.424 173.566 174.900 0.150 0.000 1.397 44 G CA -0.288 44.870 45.100 0.096 0.000 0.790 44 G HN 0.903 nan 8.290 nan 0.000 0.486 45 S N -0.615 115.177 115.700 0.153 0.000 2.532 45 S HA 0.538 5.009 4.470 0.001 0.000 0.299 45 S C -0.798 173.905 174.600 0.172 0.000 1.105 45 S CA -0.494 57.827 58.200 0.202 0.000 1.018 45 S CB 1.721 65.028 63.200 0.178 0.000 1.021 45 S HN 0.763 nan 8.310 nan 0.000 0.483 46 L N 4.811 126.150 121.223 0.194 0.000 2.313 46 L HA 0.444 4.785 4.340 0.001 0.000 0.282 46 L C 0.658 177.614 176.870 0.143 0.000 1.092 46 L CA 0.172 55.109 54.840 0.162 0.000 0.831 46 L CB 0.184 42.336 42.059 0.155 0.000 1.159 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 1.778 122.429 120.570 0.136 0.000 3.854 47 I HA 0.309 4.479 4.170 0.001 0.000 0.312 47 I C 0.297 176.473 176.117 0.097 0.000 1.273 47 I CA -0.071 61.287 61.300 0.096 0.000 1.298 47 I CB -0.274 37.769 38.000 0.072 0.000 1.071 47 I HN 0.711 nan 8.210 nan 0.000 0.428 48 N N 0.254 119.037 118.700 0.138 0.000 3.227 48 N HA 0.033 4.773 4.740 0.001 0.000 0.241 48 N C 0.236 175.824 175.510 0.131 0.000 1.480 48 N CA 0.088 53.214 53.050 0.128 0.000 0.886 48 N CB 0.981 39.547 38.487 0.133 0.000 1.406 48 N HN -0.038 nan 8.380 nan 0.000 0.514 49 S N -0.696 115.064 115.700 0.101 0.000 2.465 49 S HA -0.203 4.267 4.470 0.001 0.000 0.241 49 S C 0.976 175.603 174.600 0.045 0.000 1.000 49 S CA 1.232 59.473 58.200 0.069 0.000 0.964 49 S CB -0.437 62.793 63.200 0.050 0.000 0.763 49 S HN 0.650 nan 8.310 nan 0.000 0.512 50 Q N -1.311 118.530 119.800 0.068 0.000 2.189 50 Q HA 0.299 4.639 4.340 0.001 0.000 0.223 50 Q C -1.080 174.756 176.000 -0.274 0.000 0.828 50 Q CA -0.245 55.501 55.803 -0.096 0.000 0.967 50 Q CB 0.595 29.256 28.738 -0.129 0.000 1.139 50 Q HN 0.627 nan 8.270 nan 0.000 0.497 51 W N 0.292 121.596 121.300 0.007 0.000 2.819 51 W HA 0.572 5.232 4.660 0.000 0.000 0.337 51 W C -0.860 175.670 176.519 0.018 0.000 1.077 51 W CA -0.671 56.676 57.345 0.003 0.000 1.226 51 W CB 1.501 30.950 29.460 -0.018 0.000 1.419 51 W HN -0.357 nan 8.180 nan 0.000 0.502 52 V N 3.293 123.374 119.914 0.278 0.000 2.604 52 V HA 0.577 4.697 4.120 0.001 0.000 0.305 52 V C -0.669 175.544 176.094 0.198 0.000 1.043 52 V CA -1.109 61.303 62.300 0.188 0.000 0.888 52 V CB 1.860 33.748 31.823 0.109 0.000 0.995 52 V HN 0.285 nan 8.190 nan 0.000 0.429 53 V N 3.291 123.297 119.914 0.154 0.000 2.459 53 V HA 0.777 4.897 4.120 0.001 0.000 0.295 53 V C 0.112 176.268 176.094 0.103 0.000 1.029 53 V CA 0.042 62.423 62.300 0.135 0.000 0.874 53 V CB 1.659 33.553 31.823 0.118 0.000 0.985 53 V HN 0.960 nan 8.190 nan 0.000 0.438 54 S N 2.648 118.397 115.700 0.082 0.000 2.903 54 S HA 0.886 5.356 4.470 0.001 0.000 0.314 54 S C -0.667 173.929 174.600 -0.007 0.000 1.177 54 S CA 0.094 58.314 58.200 0.033 0.000 0.859 54 S CB 1.721 64.926 63.200 0.007 0.000 1.265 54 S HN 1.144 nan 8.310 nan 0.000 0.584 55 A N 0.580 123.352 122.820 -0.081 0.000 2.306 55 A HA 0.751 5.071 4.320 0.001 0.000 0.314 55 A C 1.133 178.590 177.584 -0.212 0.000 1.164 55 A CA 0.131 52.074 52.037 -0.156 0.000 0.822 55 A CB 0.498 19.333 19.000 -0.274 0.000 1.130 55 A HN 1.323 nan 8.150 nan 0.000 0.496 56 A N 1.158 123.802 122.820 -0.293 0.000 1.978 56 A HA -0.176 4.144 4.320 0.001 0.000 0.220 56 A C 1.748 179.093 177.584 -0.398 0.000 1.170 56 A CA 1.809 53.548 52.037 -0.496 0.000 0.636 56 A CB -1.022 17.290 19.000 -1.145 0.000 0.810 56 A HN 1.104 nan 8.150 nan 0.000 0.448 57 H N -2.262 116.667 119.070 -0.234 0.000 2.567 57 H HA -0.008 4.548 4.556 0.001 0.000 0.276 57 H C 1.183 176.571 175.328 0.099 0.000 1.016 57 H CA 1.179 57.247 56.048 0.033 0.000 1.186 57 H CB -0.457 29.391 29.762 0.144 0.000 1.351 57 H HN 0.406 nan 8.280 nan 0.000 0.605 58 c N 0.881 119.394 118.600 -0.144 0.000 2.697 58 c HA 0.076 4.646 4.570 0.001 0.000 0.267 58 c C 0.751 174.936 174.090 0.158 0.000 1.278 58 c CA -0.701 55.652 56.329 0.040 0.000 1.708 58 c CB -1.975 40.513 42.510 -0.036 0.000 1.860 58 c HN 0.593 nan 8.230 nan 0.000 0.589 59 Y N 3.303 123.612 120.300 0.015 0.000 2.810 59 Y HA 0.209 4.759 4.550 0.001 0.000 0.332 59 Y C 0.362 176.254 175.900 -0.014 0.000 1.243 59 Y CA 1.016 59.126 58.100 0.016 0.000 1.537 59 Y CB 0.012 38.467 38.460 -0.009 0.000 1.265 59 Y HN 0.252 nan 8.280 nan 0.000 0.572 60 K N 3.301 123.082 120.400 -1.033 0.000 2.555 60 K HA 0.384 4.705 4.320 0.001 0.000 0.279 60 K C -1.284 174.797 176.600 -0.865 0.000 0.986 60 K CA -1.056 54.682 56.287 -0.914 0.000 0.880 60 K CB 2.190 34.253 32.500 -0.727 0.000 1.474 60 K HN 0.503 nan 8.250 nan 0.000 0.433 61 S N -0.319 115.054 115.700 -0.544 0.000 2.508 61 S HA 0.551 5.022 4.470 0.001 0.000 0.284 61 S C -0.059 174.412 174.600 -0.215 0.000 1.192 61 S CA 0.510 58.541 58.200 -0.281 0.000 1.070 61 S CB 1.244 64.361 63.200 -0.139 0.000 1.004 61 S HN 0.840 nan 8.310 nan 0.000 0.493 62 G N 3.449 112.165 108.800 -0.140 0.000 2.452 62 G HA2 -0.179 3.782 3.960 0.001 0.000 0.275 62 G HA3 -0.179 3.782 3.960 0.001 0.000 0.275 62 G C -0.320 174.506 174.900 -0.123 0.000 1.131 62 G CA -0.406 44.623 45.100 -0.118 0.000 1.031 62 G HN 0.646 nan 8.290 nan 0.000 0.511 63 I N 0.077 120.598 120.570 -0.082 0.000 2.385 63 I HA 0.410 4.581 4.170 0.001 0.000 0.294 63 I C 0.531 176.624 176.117 -0.040 0.000 0.988 63 I CA -0.524 60.762 61.300 -0.023 0.000 1.265 63 I CB 1.804 39.829 38.000 0.042 0.000 1.388 63 I HN 0.332 nan 8.210 nan 0.000 0.480 64 Q N 5.366 125.132 119.800 -0.057 0.000 2.316 64 Q HA 0.491 4.831 4.340 0.001 0.000 0.264 64 Q C -1.559 174.384 176.000 -0.096 0.000 0.987 64 Q CA -0.705 55.050 55.803 -0.080 0.000 0.852 64 Q CB 2.264 30.929 28.738 -0.122 0.000 1.287 64 Q HN 0.490 nan 8.270 nan 0.000 0.448 65 V N 4.798 124.677 119.914 -0.059 0.000 2.407 65 V HA 0.438 4.558 4.120 0.001 0.000 0.278 65 V C -0.170 175.920 176.094 -0.008 0.000 1.037 65 V CA -0.394 61.880 62.300 -0.045 0.000 0.900 65 V CB 1.288 33.103 31.823 -0.012 0.000 0.983 65 V HN 0.725 nan 8.190 nan 0.000 0.459 66 R N 5.316 125.798 120.500 -0.031 0.000 2.343 66 R HA 0.692 5.033 4.340 0.001 0.000 0.320 66 R C -1.037 175.338 176.300 0.125 0.000 0.956 66 R CA -0.521 55.619 56.100 0.066 0.000 0.836 66 R CB 1.515 31.710 30.300 -0.175 0.000 1.151 66 R HN 0.581 nan 8.270 nan 0.000 0.450 70 E N 0.469 120.778 120.200 0.182 0.000 2.343 70 E HA 0.351 4.701 4.350 0.001 0.000 0.269 70 E C 0.136 176.926 176.600 0.317 0.000 1.047 70 E CA -0.090 56.441 56.400 0.218 0.000 0.874 70 E CB 2.451 32.242 29.700 0.151 0.000 1.033 70 E HN 0.210 nan 8.360 nan 0.000 0.409 71 D N 0.857 121.418 120.400 0.267 0.000 3.195 71 D HA -0.061 4.580 4.640 0.001 0.000 0.245 71 D C -0.217 176.298 176.300 0.359 0.000 1.462 71 D CA 0.011 54.176 54.000 0.275 0.000 1.259 71 D CB 0.324 41.206 40.800 0.137 0.000 1.199 71 D HN 0.246 nan 8.370 nan 0.000 0.345 72 N N 1.138 119.953 118.700 0.192 0.000 2.426 72 N HA 0.126 4.867 4.740 0.001 0.000 0.257 72 N C 1.251 176.767 175.510 0.010 0.000 1.002 72 N CA -0.203 52.929 53.050 0.136 0.000 0.942 72 N CB 0.862 39.400 38.487 0.086 0.000 1.112 72 N HN 0.409 nan 8.380 nan 0.000 0.499 73 I N 0.363 120.837 120.570 -0.160 0.000 2.916 73 I HA -0.002 4.168 4.170 0.001 0.000 0.267 73 I C 0.482 176.497 176.117 -0.170 0.000 1.263 73 I CA 0.760 61.855 61.300 -0.342 0.000 1.471 73 I CB -0.070 37.490 38.000 -0.733 0.000 1.089 73 I HN 0.217 nan 8.210 nan 0.000 0.468 74 N N 0.725 119.379 118.700 -0.077 0.000 2.205 74 N HA 0.239 4.980 4.740 0.001 0.000 0.201 74 N C -0.286 175.225 175.510 0.002 0.000 1.128 74 N CA 0.285 53.315 53.050 -0.033 0.000 0.867 74 N CB 1.636 40.113 38.487 -0.016 0.000 0.996 74 N HN 0.183 nan 8.380 nan 0.000 0.503 75 V N 1.369 121.292 119.914 0.016 0.000 2.531 75 V HA 0.328 4.448 4.120 0.001 0.000 0.301 75 V C 0.010 176.136 176.094 0.052 0.000 1.034 75 V CA -0.870 61.450 62.300 0.034 0.000 0.865 75 V CB 2.570 34.413 31.823 0.033 0.000 0.995 75 V HN -0.286 nan 8.190 nan 0.000 0.424 76 V N 4.559 124.507 119.914 0.056 0.000 2.387 76 V HA 0.206 4.327 4.120 0.001 0.000 0.260 76 V C 0.929 177.036 176.094 0.021 0.000 1.054 76 V CA 0.105 62.437 62.300 0.054 0.000 0.967 76 V CB 0.663 32.515 31.823 0.048 0.000 1.036 76 V HN 1.025 nan 8.190 nan 0.000 0.481 77 E N 3.531 123.742 120.200 0.019 0.000 2.474 77 E HA 0.293 4.644 4.350 0.001 0.000 0.195 77 E C 1.642 178.236 176.600 -0.010 0.000 1.039 77 E CA 0.523 56.929 56.400 0.010 0.000 0.881 77 E CB 0.619 30.334 29.700 0.025 0.000 0.970 77 E HN 1.019 nan 8.360 nan 0.000 0.486 78 G N 1.791 110.570 108.800 -0.035 0.000 2.175 78 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 78 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 78 G C 0.681 175.547 174.900 -0.058 0.000 0.982 78 G CA 0.243 45.311 45.100 -0.053 0.000 0.641 78 G HN 0.248 nan 8.290 nan 0.000 0.527 79 N N 0.675 119.349 118.700 -0.043 0.000 2.203 79 N HA 0.204 4.944 4.740 0.001 0.000 0.207 79 N C 0.221 175.704 175.510 -0.044 0.000 1.130 79 N CA 0.353 53.383 53.050 -0.032 0.000 0.861 79 N CB 0.635 39.121 38.487 -0.002 0.000 1.005 79 N HN 0.577 nan 8.380 nan 0.000 0.507 80 E N 0.866 121.006 120.200 -0.100 0.000 2.319 80 E HA 0.312 4.662 4.350 0.001 0.000 0.268 80 E C -0.258 176.184 176.600 -0.264 0.000 1.050 80 E CA -0.063 56.254 56.400 -0.138 0.000 0.878 80 E CB 1.127 30.718 29.700 -0.182 0.000 1.066 80 E HN 0.014 nan 8.360 nan 0.000 0.406 81 Q N 1.428 121.145 119.800 -0.139 0.000 2.275 81 Q HA 0.365 4.705 4.340 0.001 0.000 0.266 81 Q C -1.337 174.746 176.000 0.140 0.000 1.002 81 Q CA -0.588 55.154 55.803 -0.102 0.000 0.761 81 Q CB 1.195 29.924 28.738 -0.016 0.000 1.255 81 Q HN 0.362 nan 8.270 nan 0.000 0.446 82 F N 3.502 123.436 119.950 -0.027 0.000 2.388 82 F HA 0.547 5.074 4.527 0.001 0.000 0.358 82 F C 0.023 175.801 175.800 -0.036 0.000 1.122 82 F CA -1.211 56.768 58.000 -0.036 0.000 1.056 82 F CB 0.589 39.565 39.000 -0.040 0.000 1.155 82 F HN 0.327 nan 8.300 nan 0.000 0.461 83 I N 1.976 122.630 120.570 0.141 0.000 2.533 83 I HA 0.297 4.468 4.170 0.001 0.000 0.290 83 I C -0.066 176.057 176.117 0.010 0.000 1.056 83 I CA -0.608 60.723 61.300 0.052 0.000 1.057 83 I CB 2.151 40.163 38.000 0.020 0.000 1.240 83 I HN 0.329 nan 8.210 nan 0.000 0.423 84 S N 3.570 119.265 115.700 -0.007 0.000 2.585 84 S HA 0.510 4.981 4.470 0.001 0.000 0.273 84 S C 0.250 174.820 174.600 -0.051 0.000 1.339 84 S CA -0.673 57.509 58.200 -0.030 0.000 1.028 84 S CB 1.282 64.464 63.200 -0.030 0.000 0.906 84 S HN 0.692 nan 8.310 nan 0.000 0.528 85 A N 1.667 124.454 122.820 -0.055 0.000 2.363 85 A HA 0.467 4.787 4.320 0.001 0.000 0.270 85 A C 1.195 178.735 177.584 -0.073 0.000 1.121 85 A CA -0.387 51.606 52.037 -0.073 0.000 0.800 85 A CB 0.240 19.211 19.000 -0.048 0.000 1.052 85 A HN 0.878 nan 8.150 nan 0.000 0.493 86 S N 1.409 117.044 115.700 -0.107 0.000 2.456 86 S HA 0.147 4.617 4.470 0.001 0.000 0.224 86 S C 0.516 175.080 174.600 -0.060 0.000 1.035 86 S CA 0.701 58.849 58.200 -0.087 0.000 0.940 86 S CB -0.310 62.821 63.200 -0.115 0.000 0.799 86 S HN 0.901 nan 8.310 nan 0.000 0.508 87 K N -0.046 120.308 120.400 -0.076 0.000 2.562 87 K HA 0.668 4.988 4.320 0.001 0.000 0.267 87 K C -1.729 174.893 176.600 0.037 0.000 0.938 87 K CA -0.680 55.604 56.287 -0.006 0.000 0.840 87 K CB 1.730 34.236 32.500 0.009 0.000 1.390 87 K HN -0.056 nan 8.250 nan 0.000 0.428 88 S N 1.948 117.719 115.700 0.119 0.000 2.500 88 S HA 0.581 5.051 4.470 0.001 0.000 0.301 88 S C -0.722 173.994 174.600 0.193 0.000 1.092 88 S CA -0.807 57.504 58.200 0.184 0.000 1.030 88 S CB 0.665 64.021 63.200 0.260 0.000 1.031 88 S HN 0.522 nan 8.310 nan 0.000 0.483 89 I N 2.692 123.397 120.570 0.226 0.000 2.448 89 I HA 0.326 4.496 4.170 0.001 0.000 0.281 89 I C -0.646 175.623 176.117 0.253 0.000 1.027 89 I CA -0.763 60.669 61.300 0.220 0.000 1.111 89 I CB 1.561 39.710 38.000 0.247 0.000 1.236 89 I HN 0.258 nan 8.210 nan 0.000 0.452 90 V N 5.079 125.075 119.914 0.137 0.000 2.649 90 V HA 0.107 4.227 4.120 0.001 0.000 0.292 90 V C 0.715 176.882 176.094 0.122 0.000 1.055 90 V CA -0.437 61.910 62.300 0.078 0.000 1.023 90 V CB 1.040 32.817 31.823 -0.076 0.000 0.992 90 V HN 0.623 nan 8.190 nan 0.000 0.480 91 H N 7.652 126.672 119.070 -0.083 0.000 3.064 91 H HA 0.001 4.558 4.556 0.001 0.000 0.329 91 H C -1.367 173.873 175.328 -0.146 0.000 1.020 91 H CA -0.756 55.069 56.048 -0.371 0.000 1.402 91 H CB 1.524 30.933 29.762 -0.589 0.000 1.379 91 H HN 0.431 nan 8.280 nan 0.000 0.594 92 P HA -0.096 nan 4.420 nan 0.000 0.219 92 P C 0.568 177.839 177.300 -0.047 0.000 1.146 92 P CA 0.928 63.905 63.100 -0.206 0.000 0.808 92 P CB 0.397 31.947 31.700 -0.249 0.000 0.779 93 S N -1.743 114.025 115.700 0.114 0.000 2.575 93 S HA 0.094 4.564 4.470 0.001 0.000 0.237 93 S C 0.192 174.903 174.600 0.186 0.000 0.975 93 S CA -0.614 57.692 58.200 0.176 0.000 0.960 93 S CB -0.857 62.460 63.200 0.194 0.000 0.822 93 S HN 0.110 nan 8.310 nan 0.000 0.472 94 Y N 3.865 124.214 120.300 0.082 0.000 2.632 94 Y HA 0.252 4.802 4.550 0.001 0.000 0.329 94 Y C 0.087 175.983 175.900 -0.007 0.000 1.174 94 Y CA -0.472 57.636 58.100 0.014 0.000 1.469 94 Y CB 0.185 38.649 38.460 0.007 0.000 1.242 94 Y HN 0.068 nan 8.280 nan 0.000 0.540 95 N N 3.682 121.992 118.700 -0.650 0.000 2.476 95 N HA 0.071 4.812 4.740 0.001 0.000 0.257 95 N C 0.306 175.256 175.510 -0.933 0.000 0.970 95 N CA 0.263 52.951 53.050 -0.603 0.000 0.938 95 N CB 1.314 39.622 38.487 -0.298 0.000 1.144 95 N HN 0.771 nan 8.380 nan 0.000 0.500 96 S N 2.637 117.822 115.700 -0.859 0.000 2.474 96 S HA -0.052 4.418 4.470 0.001 0.000 0.235 96 S C 1.143 175.561 174.600 -0.303 0.000 0.997 96 S CA 0.710 58.581 58.200 -0.549 0.000 0.949 96 S CB -0.199 62.880 63.200 -0.201 0.000 0.766 96 S HN 0.655 nan 8.310 nan 0.000 0.517 97 N N 1.072 119.601 118.700 -0.286 0.000 2.290 97 N HA -0.029 4.711 4.740 0.001 0.000 0.179 97 N C 1.599 176.944 175.510 -0.276 0.000 1.016 97 N CA 1.500 54.415 53.050 -0.226 0.000 0.871 97 N CB -0.015 38.367 38.487 -0.175 0.000 0.987 97 N HN 0.736 nan 8.380 nan 0.000 0.431 98 T N -2.077 112.301 114.554 -0.294 0.000 3.001 98 T HA 0.213 4.563 4.350 0.001 0.000 0.251 98 T C 0.775 175.261 174.700 -0.357 0.000 1.040 98 T CA -0.213 61.698 62.100 -0.316 0.000 0.985 98 T CB 0.372 69.118 68.868 -0.202 0.000 1.011 98 T HN -0.005 nan 8.240 nan 0.000 0.509 99 L N 1.220 122.265 121.223 -0.297 0.000 4.232 99 L HA -0.158 4.183 4.340 0.001 0.000 0.415 99 L C 0.322 177.218 176.870 0.043 0.000 1.168 99 L CA 0.426 55.205 54.840 -0.100 0.000 0.966 99 L CB -2.582 39.358 42.059 -0.199 0.000 2.052 99 L HN 0.652 nan 8.230 nan 0.000 0.887 100 N N 1.008 119.688 118.700 -0.033 0.000 2.513 100 N HA 0.135 4.875 4.740 0.001 0.000 0.268 100 N C 0.523 176.082 175.510 0.082 0.000 1.180 100 N CA 0.531 53.603 53.050 0.037 0.000 0.948 100 N CB 0.132 38.614 38.487 -0.008 0.000 1.083 100 N HN 0.446 nan 8.380 nan 0.000 0.455 101 N N 1.132 119.882 118.700 0.083 0.000 2.783 101 N HA -0.191 4.549 4.740 0.001 0.000 0.247 101 N C -1.543 173.954 175.510 -0.021 0.000 1.089 101 N CA 0.278 53.282 53.050 -0.077 0.000 0.690 101 N CB -0.852 37.516 38.487 -0.199 0.000 0.991 101 N HN 0.599 nan 8.380 nan 0.000 0.552 102 D N 1.299 121.739 120.400 0.066 0.000 2.551 102 D HA 0.361 5.001 4.640 0.001 0.000 0.223 102 D C -0.389 175.831 176.300 -0.133 0.000 1.144 102 D CA 0.210 54.247 54.000 0.061 0.000 1.025 102 D CB 0.016 40.953 40.800 0.229 0.000 1.085 102 D HN 0.483 nan 8.370 nan 0.000 0.506 103 I N 2.371 122.793 120.570 -0.248 0.000 2.752 103 I HA 0.411 4.581 4.170 0.001 0.000 0.295 103 I C -1.633 174.453 176.117 -0.052 0.000 1.219 103 I CA -0.930 60.256 61.300 -0.190 0.000 1.030 103 I CB 1.567 39.342 38.000 -0.374 0.000 1.259 103 I HN 0.212 nan 8.210 nan 0.000 0.423 104 M N 6.838 126.485 119.600 0.078 0.000 2.520 104 M HA 0.586 5.066 4.480 0.001 0.000 0.283 104 M C -2.363 174.081 176.300 0.241 0.000 1.237 104 M CA -0.758 54.657 55.300 0.193 0.000 0.885 104 M CB 2.411 35.069 32.600 0.097 0.000 1.727 104 M HN 0.458 nan 8.290 nan 0.000 0.468 105 L N 3.239 124.637 121.223 0.292 0.000 2.334 105 L HA 0.699 5.039 4.340 0.001 0.000 0.276 105 L C -1.072 176.001 176.870 0.339 0.000 1.014 105 L CA -0.729 54.283 54.840 0.287 0.000 0.815 105 L CB 2.137 44.294 42.059 0.163 0.000 1.268 105 L HN 0.702 nan 8.230 nan 0.000 0.428 106 I N 2.972 123.734 120.570 0.321 0.000 2.466 106 I HA 0.346 4.517 4.170 0.001 0.000 0.289 106 I C -0.387 175.676 176.117 -0.089 0.000 1.026 106 I CA -0.596 60.784 61.300 0.134 0.000 1.078 106 I CB 2.007 40.054 38.000 0.077 0.000 1.249 106 I HN 0.490 nan 8.210 nan 0.000 0.429 107 K N 6.887 127.017 120.400 -0.450 0.000 2.183 107 K HA 0.589 4.909 4.320 0.001 0.000 0.274 107 K C -0.912 175.396 176.600 -0.487 0.000 1.009 107 K CA -0.601 55.094 56.287 -0.986 0.000 0.888 107 K CB 1.136 32.807 32.500 -1.382 0.000 1.078 107 K HN 0.548 nan 8.250 nan 0.000 0.459 108 L N 4.536 125.504 121.223 -0.426 0.000 2.395 108 L HA 0.185 4.525 4.340 0.001 0.000 0.269 108 L C 1.440 178.188 176.870 -0.203 0.000 1.133 108 L CA -0.287 54.417 54.840 -0.227 0.000 0.812 108 L CB 0.858 42.825 42.059 -0.153 0.000 1.125 108 L HN 0.711 nan 8.230 nan 0.000 0.452 109 K N 0.739 121.062 120.400 -0.128 0.000 2.097 109 K HA -0.069 4.251 4.320 0.001 0.000 0.206 109 K C 0.443 176.994 176.600 -0.082 0.000 1.049 109 K CA 1.121 57.349 56.287 -0.098 0.000 0.933 109 K CB 0.102 32.563 32.500 -0.063 0.000 0.717 109 K HN 0.778 nan 8.250 nan 0.000 0.442 110 S N -0.740 114.918 115.700 -0.070 0.000 2.570 110 S HA 0.639 5.109 4.470 0.001 0.000 0.286 110 S C -0.695 173.874 174.600 -0.052 0.000 1.099 110 S CA -1.247 56.922 58.200 -0.052 0.000 0.913 110 S CB 2.093 65.274 63.200 -0.032 0.000 1.085 110 S HN 0.149 nan 8.310 nan 0.000 0.480 111 A N 1.392 124.189 122.820 -0.038 0.000 2.477 111 A HA 0.633 4.953 4.320 0.001 0.000 0.246 111 A C 0.744 178.321 177.584 -0.011 0.000 1.078 111 A CA -0.032 51.991 52.037 -0.024 0.000 0.770 111 A CB -0.614 18.381 19.000 -0.007 0.000 1.011 111 A HN 1.592 nan 8.150 nan 0.000 0.494 112 A N 2.279 125.098 122.820 -0.001 0.000 2.371 112 A HA 0.510 4.830 4.320 0.001 0.000 0.257 112 A C 0.746 178.338 177.584 0.014 0.000 1.089 112 A CA 0.177 52.220 52.037 0.010 0.000 0.794 112 A CB 0.205 19.221 19.000 0.025 0.000 1.029 112 A HN 1.212 nan 8.150 nan 0.000 0.488 113 S N 1.940 117.645 115.700 0.009 0.000 2.399 113 S HA 0.431 4.901 4.470 0.001 0.000 0.301 113 S C -0.140 174.471 174.600 0.017 0.000 1.093 113 S CA -0.514 57.691 58.200 0.009 0.000 1.077 113 S CB -0.818 62.382 63.200 -0.001 0.000 0.980 113 S HN 0.486 nan 8.310 nan 0.000 0.494 114 L N 6.931 128.169 121.223 0.025 0.000 2.367 114 L HA 0.442 4.782 4.340 0.001 0.000 0.275 114 L C 0.806 177.691 176.870 0.026 0.000 1.129 114 L CA -0.303 54.557 54.840 0.032 0.000 0.839 114 L CB 0.204 42.287 42.059 0.040 0.000 1.133 114 L HN 0.765 nan 8.230 nan 0.000 0.453 115 N N -0.035 118.682 118.700 0.028 0.000 3.344 115 N HA 0.149 4.889 4.740 0.001 0.000 0.296 115 N C 0.416 175.942 175.510 0.027 0.000 1.571 115 N CA -0.298 52.766 53.050 0.022 0.000 0.844 115 N CB 0.990 39.485 38.487 0.014 0.000 1.718 115 N HN 0.398 nan 8.380 nan 0.000 0.589 116 S N 0.391 116.104 115.700 0.022 0.000 2.387 116 S HA -0.184 4.286 4.470 0.001 0.000 0.230 116 S C 1.484 176.098 174.600 0.024 0.000 1.035 116 S CA 0.993 59.207 58.200 0.023 0.000 1.014 116 S CB -0.517 62.694 63.200 0.018 0.000 0.836 116 S HN 0.554 nan 8.310 nan 0.000 0.466 117 R N 0.308 120.820 120.500 0.020 0.000 2.246 117 R HA 0.295 4.636 4.340 0.001 0.000 0.199 117 R C -0.529 175.787 176.300 0.026 0.000 0.984 117 R CA 0.276 56.387 56.100 0.019 0.000 1.015 117 R CB 0.277 30.587 30.300 0.017 0.000 0.930 117 R HN 0.272 nan 8.270 nan 0.000 0.475 118 V N 1.204 121.139 119.914 0.035 0.000 2.357 118 V HA 0.590 4.711 4.120 0.001 0.000 0.281 118 V C -0.590 175.542 176.094 0.063 0.000 1.015 118 V CA -0.757 61.573 62.300 0.050 0.000 0.827 118 V CB 1.269 33.119 31.823 0.045 0.000 1.018 118 V HN 0.190 nan 8.190 nan 0.000 0.432 119 A N 3.497 126.371 122.820 0.090 0.000 2.515 119 A HA 0.963 5.283 4.320 0.001 0.000 0.296 119 A C -0.060 177.619 177.584 0.158 0.000 1.094 119 A CA -0.435 51.668 52.037 0.111 0.000 0.718 119 A CB 2.058 21.125 19.000 0.113 0.000 1.307 119 A HN 0.915 nan 8.150 nan 0.000 0.408 120 S N 0.093 115.870 115.700 0.128 0.000 2.616 120 S HA 0.694 5.165 4.470 0.001 0.000 0.277 120 S C -0.315 174.338 174.600 0.088 0.000 1.234 120 S CA -0.383 57.890 58.200 0.122 0.000 1.028 120 S CB 1.071 64.322 63.200 0.085 0.000 0.988 120 S HN 1.172 nan 8.310 nan 0.000 0.522 121 I N 1.452 122.034 120.570 0.020 0.000 2.460 121 I HA 0.491 4.661 4.170 0.001 0.000 0.298 121 I C -0.107 175.960 176.117 -0.083 0.000 0.989 121 I CA -0.168 61.046 61.300 -0.144 0.000 1.173 121 I CB 1.851 39.573 38.000 -0.464 0.000 1.338 121 I HN 0.805 nan 8.210 nan 0.000 0.456 122 S N 6.505 122.154 115.700 -0.086 0.000 2.601 122 S HA 0.531 5.001 4.470 0.001 0.000 0.271 122 S C -0.165 174.405 174.600 -0.050 0.000 1.305 122 S CA -0.619 57.551 58.200 -0.050 0.000 1.022 122 S CB 0.589 63.766 63.200 -0.039 0.000 0.940 122 S HN 0.481 nan 8.310 nan 0.000 0.525 123 L N 2.625 123.832 121.223 -0.026 0.000 2.399 123 L HA 0.379 4.720 4.340 0.001 0.000 0.266 123 L C -2.223 174.640 176.870 -0.013 0.000 1.114 123 L CA -2.165 52.669 54.840 -0.010 0.000 0.804 123 L CB 0.135 42.196 42.059 0.004 0.000 1.146 123 L HN 0.343 nan 8.230 nan 0.000 0.451 124 P HA 0.100 nan 4.420 nan 0.000 0.271 124 P C -0.479 176.815 177.300 -0.010 0.000 1.218 124 P CA -0.310 62.781 63.100 -0.015 0.000 0.780 124 P CB 0.645 32.337 31.700 -0.013 0.000 0.901 128 c N 1.714 120.282 118.600 -0.054 0.000 2.649 128 c HA 0.803 5.373 4.570 0.001 0.000 0.377 128 c C 1.396 175.421 174.090 -0.109 0.000 1.321 128 c CA 0.282 56.560 56.329 -0.084 0.000 2.368 128 c CB -0.094 42.366 42.510 -0.084 0.000 2.597 128 c HN 1.115 nan 8.230 nan 0.000 0.678 129 A N 2.038 124.757 122.820 -0.168 0.000 2.310 129 A HA 0.608 4.928 4.320 0.001 0.000 0.299 129 A C 0.428 177.909 177.584 -0.173 0.000 1.147 129 A CA -0.217 51.718 52.037 -0.170 0.000 0.818 129 A CB 0.354 19.225 19.000 -0.215 0.000 1.096 129 A HN 1.073 nan 8.150 nan 0.000 0.495 133 G N 0.419 109.186 108.800 -0.056 0.000 2.234 133 G HA2 -0.093 3.868 3.960 0.001 0.000 0.235 133 G HA3 -0.093 3.868 3.960 0.001 0.000 0.235 133 G C 0.511 175.380 174.900 -0.052 0.000 0.997 133 G CA 0.611 45.682 45.100 -0.047 0.000 0.623 133 G HN 1.733 nan 8.290 nan 0.000 0.514 134 T N 3.216 117.728 114.554 -0.069 0.000 2.888 134 T HA 0.438 4.788 4.350 0.001 0.000 0.301 134 T C 0.304 174.965 174.700 -0.065 0.000 1.001 134 T CA 0.138 62.197 62.100 -0.068 0.000 1.147 134 T CB 1.296 70.109 68.868 -0.092 0.000 0.931 134 T HN 0.264 nan 8.240 nan 0.000 0.541 135 Q N 1.644 121.419 119.800 -0.042 0.000 2.288 135 Q HA 0.350 4.690 4.340 0.001 0.000 0.254 135 Q C -0.406 175.577 176.000 -0.028 0.000 0.932 135 Q CA -0.082 55.705 55.803 -0.027 0.000 0.902 135 Q CB 1.045 29.785 28.738 0.002 0.000 1.203 135 Q HN 0.748 nan 8.270 nan 0.000 0.415 136 c N 1.861 120.446 118.600 -0.026 0.000 2.913 136 c HA 0.651 5.222 4.570 0.001 0.000 0.322 136 c C -0.530 173.565 174.090 0.008 0.000 1.292 136 c CA -0.882 55.432 56.329 -0.024 0.000 1.649 136 c CB 1.447 43.922 42.510 -0.058 0.000 2.139 136 c HN 0.755 nan 8.230 nan 0.000 0.475 137 L N 2.076 123.312 121.223 0.021 0.000 2.305 137 L HA 0.740 5.081 4.340 0.001 0.000 0.284 137 L C -0.891 175.994 176.870 0.025 0.000 1.013 137 L CA -0.026 54.842 54.840 0.046 0.000 0.819 137 L CB 0.500 42.610 42.059 0.085 0.000 1.227 137 L HN 0.585 nan 8.230 nan 0.000 0.417 138 I N 4.068 124.637 120.570 -0.000 0.000 2.474 138 I HA 0.663 4.834 4.170 0.001 0.000 0.294 138 I C -0.313 175.776 176.117 -0.046 0.000 1.005 138 I CA -0.364 60.932 61.300 -0.007 0.000 1.113 138 I CB 2.049 40.047 38.000 -0.004 0.000 1.289 138 I HN 0.729 nan 8.210 nan 0.000 0.436 139 S N 3.132 118.800 115.700 -0.054 0.000 2.588 139 S HA 1.008 5.479 4.470 0.001 0.000 0.275 139 S C -0.552 173.942 174.600 -0.177 0.000 1.130 139 S CA -0.741 57.356 58.200 -0.172 0.000 0.855 139 S CB 2.462 65.517 63.200 -0.242 0.000 1.116 139 S HN 1.138 nan 8.310 nan 0.000 0.472 140 G N -0.300 108.308 108.800 -0.319 0.000 2.328 140 G HA2 0.400 4.361 3.960 0.001 0.000 0.295 140 G HA3 0.400 4.361 3.960 0.001 0.000 0.295 140 G C -1.425 173.278 174.900 -0.329 0.000 1.413 140 G CA -0.808 44.137 45.100 -0.258 0.000 0.817 140 G HN 0.646 nan 8.290 nan 0.000 0.546 141 W N 1.254 122.531 121.300 -0.039 0.000 3.067 141 W HA 0.397 5.057 4.660 0.001 0.000 0.417 141 W C 1.029 177.587 176.519 0.066 0.000 1.029 141 W CA -0.139 57.152 57.345 -0.090 0.000 1.992 141 W CB 0.890 30.130 29.460 -0.367 0.000 1.122 141 W HN 0.801 nan 8.180 nan 0.000 0.681 142 G N 1.163 110.108 108.800 0.242 0.000 2.621 142 G HA2 -0.054 3.906 3.960 0.001 0.000 0.271 142 G HA3 -0.054 3.906 3.960 0.001 0.000 0.271 142 G C 0.022 174.777 174.900 -0.242 0.000 1.236 142 G CA -0.426 44.776 45.100 0.171 0.000 0.958 142 G HN -0.029 nan 8.290 nan 0.000 0.512 143 N N -0.880 117.418 118.700 -0.670 0.000 2.356 143 N HA -0.005 4.735 4.740 0.001 0.000 0.252 143 N C 1.444 176.765 175.510 -0.313 0.000 1.241 143 N CA 0.827 53.395 53.050 -0.804 0.000 0.861 143 N CB 0.902 39.027 38.487 -0.603 0.000 1.075 143 N HN 0.469 nan 8.380 nan 0.000 0.461 144 T N -0.929 113.484 114.554 -0.235 0.000 3.054 144 T HA 0.246 4.596 4.350 0.001 0.000 0.255 144 T C 0.082 174.738 174.700 -0.073 0.000 1.035 144 T CA -0.067 61.965 62.100 -0.113 0.000 0.941 144 T CB 0.148 68.970 68.868 -0.076 0.000 1.026 144 T HN 0.188 nan 8.240 nan 0.000 0.533 145 K N 1.954 122.305 120.400 -0.080 0.000 2.221 145 K HA 0.471 4.791 4.320 0.001 0.000 0.258 145 K C 1.112 177.697 176.600 -0.025 0.000 0.944 145 K CA -0.272 55.991 56.287 -0.039 0.000 0.823 145 K CB 1.902 34.386 32.500 -0.027 0.000 1.113 145 K HN 0.217 nan 8.250 nan 0.000 0.431 146 S N 0.186 115.882 115.700 -0.008 0.000 2.414 146 S HA 0.017 4.487 4.470 0.001 0.000 0.227 146 S C 0.489 175.096 174.600 0.011 0.000 1.022 146 S CA 0.278 58.481 58.200 0.005 0.000 0.958 146 S CB 0.167 63.373 63.200 0.010 0.000 0.797 146 S HN 0.361 nan 8.310 nan 0.000 0.493 147 S N 0.933 116.638 115.700 0.008 0.000 2.745 147 S HA 0.734 5.204 4.470 0.001 0.000 0.283 147 S C -0.012 174.596 174.600 0.013 0.000 1.170 147 S CA -0.258 57.951 58.200 0.014 0.000 1.119 147 S CB 0.981 64.190 63.200 0.014 0.000 1.035 147 S HN 1.098 nan 8.310 nan 0.000 0.483 148 G N 1.861 110.672 108.800 0.018 0.000 2.353 148 G HA2 0.163 4.123 3.960 0.001 0.000 0.615 148 G HA3 0.163 4.123 3.960 0.001 0.000 0.615 148 G C -1.139 173.776 174.900 0.025 0.000 1.280 148 G CA -0.882 44.232 45.100 0.023 0.000 1.000 148 G HN 0.601 nan 8.290 nan 0.000 0.516 149 T N 0.080 114.660 114.554 0.043 0.000 2.879 149 T HA 0.718 5.069 4.350 0.001 0.000 0.290 149 T C -0.484 174.258 174.700 0.070 0.000 0.993 149 T CA 0.134 62.274 62.100 0.067 0.000 0.975 149 T CB 1.596 70.556 68.868 0.153 0.000 0.981 149 T HN 1.511 nan 8.240 nan 0.000 0.439 150 S N 2.759 118.468 115.700 0.015 0.000 2.614 150 S HA 0.462 4.932 4.470 0.001 0.000 0.259 150 S C -1.754 172.829 174.600 -0.028 0.000 1.118 150 S CA -0.609 57.615 58.200 0.041 0.000 1.065 150 S CB 0.265 63.471 63.200 0.010 0.000 1.121 150 S HN 0.570 nan 8.310 nan 0.000 0.458 151 Y N 5.267 125.598 120.300 0.052 0.000 2.341 151 Y HA 0.463 5.014 4.550 0.001 0.000 0.340 151 Y C -1.564 174.377 175.900 0.068 0.000 0.997 151 Y CA -1.458 56.684 58.100 0.069 0.000 1.149 151 Y CB 1.117 39.624 38.460 0.078 0.000 1.171 151 Y HN 0.492 nan 8.280 nan 0.000 0.494 152 P HA 0.141 nan 4.420 nan 0.000 0.276 152 P C -0.554 176.876 177.300 0.217 0.000 1.244 152 P CA -0.251 62.936 63.100 0.146 0.000 0.801 152 P CB 1.799 33.550 31.700 0.085 0.000 1.006 153 D N -0.471 120.037 120.400 0.179 0.000 2.392 153 D HA 0.053 4.693 4.640 0.001 0.000 0.206 153 D C 0.676 177.157 176.300 0.302 0.000 1.046 153 D CA 0.579 54.682 54.000 0.173 0.000 0.865 153 D CB 0.431 41.284 40.800 0.088 0.000 0.969 153 D HN 0.240 nan 8.370 nan 0.000 0.509 154 V N -0.136 119.935 119.914 0.262 0.000 2.713 154 V HA 0.411 4.532 4.120 0.001 0.000 0.307 154 V C 0.139 176.263 176.094 0.050 0.000 1.052 154 V CA -1.287 61.153 62.300 0.232 0.000 0.967 154 V CB 1.866 33.746 31.823 0.096 0.000 1.019 154 V HN -0.160 nan 8.190 nan 0.000 0.459 155 L N 3.803 124.913 121.223 -0.188 0.000 2.499 155 L HA 0.340 4.681 4.340 0.001 0.000 0.273 155 L C 0.252 176.853 176.870 -0.448 0.000 1.195 155 L CA 0.800 55.193 54.840 -0.744 0.000 0.882 155 L CB -0.175 41.426 42.059 -0.763 0.000 1.133 155 L HN 0.727 nan 8.230 nan 0.000 0.483 156 K N 4.224 124.343 120.400 -0.467 0.000 2.164 156 K HA 0.494 4.815 4.320 0.001 0.000 0.258 156 K C -0.976 175.366 176.600 -0.431 0.000 0.951 156 K CA -0.410 55.660 56.287 -0.361 0.000 0.844 156 K CB 1.639 33.995 32.500 -0.240 0.000 1.099 156 K HN 0.604 nan 8.250 nan 0.000 0.435 157 c N 1.978 120.216 118.600 -0.604 0.000 2.614 157 c HA 0.707 5.278 4.570 0.001 0.000 0.320 157 c C -0.889 172.857 174.090 -0.574 0.000 1.200 157 c CA -0.812 55.121 56.329 -0.660 0.000 1.700 157 c CB 1.249 43.187 42.510 -0.952 0.000 2.275 157 c HN 0.759 nan 8.230 nan 0.000 0.492 158 L N 2.408 123.503 121.223 -0.213 0.000 2.543 158 L HA 0.487 4.827 4.340 0.001 0.000 0.265 158 L C -1.034 175.911 176.870 0.124 0.000 0.945 158 L CA -0.190 54.669 54.840 0.031 0.000 0.869 158 L CB 1.125 43.212 42.059 0.046 0.000 1.294 158 L HN 0.627 nan 8.230 nan 0.000 0.405 159 K N 4.028 124.564 120.400 0.227 0.000 2.227 159 K HA 0.859 5.179 4.320 0.001 0.000 0.280 159 K C -0.862 175.860 176.600 0.203 0.000 1.041 159 K CA -0.307 56.090 56.287 0.182 0.000 0.905 159 K CB 1.552 34.162 32.500 0.183 0.000 1.068 159 K HN 0.727 nan 8.250 nan 0.000 0.470 160 A N 4.530 127.402 122.820 0.087 0.000 2.520 160 A HA 0.574 4.895 4.320 0.001 0.000 0.298 160 A C -2.794 174.718 177.584 -0.120 0.000 1.051 160 A CA -1.514 50.499 52.037 -0.040 0.000 0.690 160 A CB 1.561 20.530 19.000 -0.052 0.000 1.281 160 A HN 0.433 nan 8.150 nan 0.000 0.402 161 P HA 0.495 nan 4.420 nan 0.000 0.284 161 P C -0.578 176.650 177.300 -0.120 0.000 1.258 161 P CA -0.372 62.643 63.100 -0.142 0.000 0.824 161 P CB 0.997 32.615 31.700 -0.138 0.000 1.038 162 I N 2.155 122.679 120.570 -0.077 0.000 2.556 162 I HA 0.094 4.264 4.170 0.001 0.000 0.284 162 I C 0.931 177.038 176.117 -0.016 0.000 1.114 162 I CA -0.234 61.052 61.300 -0.024 0.000 1.418 162 I CB 0.069 37.988 38.000 -0.136 0.000 1.394 162 I HN 0.121 nan 8.210 nan 0.000 0.552 163 L N 5.313 126.560 121.223 0.040 0.000 2.439 163 L HA 0.300 4.641 4.340 0.001 0.000 0.259 163 L C 0.772 177.665 176.870 0.038 0.000 1.129 163 L CA -0.596 54.257 54.840 0.022 0.000 0.803 163 L CB 1.196 43.273 42.059 0.030 0.000 1.161 163 L HN 0.678 nan 8.230 nan 0.000 0.462 164 S N -0.884 114.829 115.700 0.022 0.000 2.573 164 S HA 0.007 4.478 4.470 0.001 0.000 0.277 164 S C 0.486 175.114 174.600 0.046 0.000 1.346 164 S CA -0.684 57.530 58.200 0.024 0.000 1.034 164 S CB 0.917 64.125 63.200 0.014 0.000 0.879 164 S HN 0.564 nan 8.310 nan 0.000 0.528 165 D N 1.660 122.089 120.400 0.048 0.000 2.144 165 D HA -0.102 4.539 4.640 0.001 0.000 0.199 165 D C 2.316 178.650 176.300 0.057 0.000 0.984 165 D CA 1.761 55.800 54.000 0.065 0.000 0.834 165 D CB -0.648 40.187 40.800 0.058 0.000 0.955 165 D HN 0.752 nan 8.370 nan 0.000 0.465 166 S N 0.178 115.902 115.700 0.040 0.000 2.359 166 S HA -0.150 4.320 4.470 0.001 0.000 0.224 166 S C 2.191 176.810 174.600 0.032 0.000 1.035 166 S CA 1.418 59.638 58.200 0.033 0.000 1.018 166 S CB -0.544 62.669 63.200 0.022 0.000 0.876 166 S HN 0.064 nan 8.310 nan 0.000 0.448 167 S N 0.719 116.436 115.700 0.028 0.000 2.382 167 S HA -0.119 4.352 4.470 0.001 0.000 0.228 167 S C 2.161 176.779 174.600 0.030 0.000 1.027 167 S CA 1.009 59.221 58.200 0.020 0.000 0.991 167 S CB -0.982 62.228 63.200 0.017 0.000 0.823 167 S HN 0.740 nan 8.310 nan 0.000 0.469 168 c N 2.127 120.765 118.600 0.063 0.000 2.462 168 c HA -0.012 4.558 4.570 0.001 0.000 0.278 168 c C 2.496 176.669 174.090 0.139 0.000 1.253 168 c CA 0.882 57.276 56.329 0.109 0.000 1.713 168 c CB -1.032 41.548 42.510 0.117 0.000 2.049 168 c HN 0.537 nan 8.230 nan 0.000 0.477 169 K N 0.435 120.900 120.400 0.107 0.000 2.148 169 K HA -0.066 4.254 4.320 0.001 0.000 0.204 169 K C 2.194 178.839 176.600 0.076 0.000 1.050 169 K CA 1.567 57.922 56.287 0.112 0.000 0.942 169 K CB -0.186 32.365 32.500 0.086 0.000 0.724 169 K HN 0.421 nan 8.250 nan 0.000 0.446 170 S N 0.893 116.614 115.700 0.034 0.000 2.402 170 S HA -0.101 4.370 4.470 0.001 0.000 0.229 170 S C 2.062 176.631 174.600 -0.051 0.000 1.021 170 S CA 1.127 59.327 58.200 -0.000 0.000 0.974 170 S CB -0.078 63.117 63.200 -0.007 0.000 0.800 170 S HN 0.423 nan 8.310 nan 0.000 0.484 171 A N 0.114 122.869 122.820 -0.108 0.000 1.929 171 A HA 0.082 4.403 4.320 0.001 0.000 0.216 171 A C 0.312 177.588 177.584 -0.513 0.000 1.176 171 A CA 0.847 52.675 52.037 -0.349 0.000 0.628 171 A CB -0.263 18.454 19.000 -0.472 0.000 0.816 171 A HN 0.525 nan 8.150 nan 0.000 0.444 172 Y N -0.454 119.876 120.300 0.048 0.000 2.748 172 Y HA 0.369 4.919 4.550 0.001 0.000 0.359 172 Y C -2.769 173.188 175.900 0.096 0.000 1.030 172 Y CA -3.214 54.947 58.100 0.102 0.000 1.169 172 Y CB 0.298 38.862 38.460 0.172 0.000 1.127 172 Y HN 0.087 nan 8.280 nan 0.000 0.644 173 P HA 0.075 nan 4.420 nan 0.000 0.263 173 P C 0.990 178.361 177.300 0.117 0.000 1.195 173 P CA 1.282 64.447 63.100 0.109 0.000 0.762 173 P CB 0.739 32.477 31.700 0.063 0.000 0.799 174 G N 3.055 111.915 108.800 0.100 0.000 2.166 174 G HA2 -0.322 3.638 3.960 0.001 0.000 0.260 174 G HA3 -0.322 3.638 3.960 0.001 0.000 0.260 174 G C 0.664 175.618 174.900 0.091 0.000 0.986 174 G CA 0.212 45.359 45.100 0.079 0.000 0.683 174 G HN 0.614 nan 8.290 nan 0.000 0.527 175 Q N -1.093 118.799 119.800 0.154 0.000 2.214 175 Q HA 0.318 4.659 4.340 0.001 0.000 0.229 175 Q C 0.481 176.617 176.000 0.226 0.000 0.835 175 Q CA -0.175 55.727 55.803 0.166 0.000 0.953 175 Q CB 1.100 29.975 28.738 0.229 0.000 1.131 175 Q HN 0.500 nan 8.270 nan 0.000 0.501 176 I N 2.504 123.198 120.570 0.206 0.000 2.321 176 I HA 0.185 4.356 4.170 0.001 0.000 0.291 176 I C 0.839 177.033 176.117 0.128 0.000 0.998 176 I CA 0.001 61.411 61.300 0.184 0.000 1.227 176 I CB 0.962 39.059 38.000 0.162 0.000 1.368 176 I HN 0.025 nan 8.210 nan 0.000 0.466 177 T N 1.315 115.943 114.554 0.123 0.000 2.910 177 T HA 0.284 4.634 4.350 0.001 0.000 0.279 177 T C 1.152 175.906 174.700 0.091 0.000 0.989 177 T CA -0.267 61.886 62.100 0.089 0.000 0.968 177 T CB 1.239 70.152 68.868 0.074 0.000 1.135 177 T HN 0.547 nan 8.240 nan 0.000 0.562 178 S N -0.020 115.719 115.700 0.065 0.000 2.555 178 S HA -0.015 4.455 4.470 0.001 0.000 0.230 178 S C 0.957 175.600 174.600 0.071 0.000 0.978 178 S CA -0.010 58.225 58.200 0.058 0.000 0.934 178 S CB -0.605 62.609 63.200 0.024 0.000 0.766 178 S HN 0.684 nan 8.310 nan 0.000 0.533 179 N N 0.805 119.562 118.700 0.094 0.000 2.235 179 N HA 0.383 5.123 4.740 0.001 0.000 0.209 179 N C -0.388 175.252 175.510 0.215 0.000 1.122 179 N CA 0.247 53.383 53.050 0.143 0.000 0.845 179 N CB 0.259 38.843 38.487 0.161 0.000 1.004 179 N HN 0.513 nan 8.380 nan 0.000 0.499 180 M N 0.133 119.847 119.600 0.190 0.000 2.619 180 M HA 0.495 4.975 4.480 0.001 0.000 0.297 180 M C -1.329 175.110 176.300 0.231 0.000 1.229 180 M CA -1.044 54.350 55.300 0.156 0.000 0.860 180 M CB 2.658 35.319 32.600 0.101 0.000 1.741 180 M HN -0.034 nan 8.290 nan 0.000 0.462 181 F N -1.177 118.818 119.950 0.076 0.000 2.654 181 F HA 0.812 5.340 4.527 0.001 0.000 0.308 181 F C -1.636 174.218 175.800 0.089 0.000 1.108 181 F CA -1.216 56.824 58.000 0.066 0.000 0.957 181 F CB 0.783 39.818 39.000 0.059 0.000 1.309 181 F HN 0.510 nan 8.300 nan 0.000 0.446 182 c N 2.219 120.960 118.600 0.234 0.000 2.365 182 c HA 0.943 5.514 4.570 0.001 0.000 0.349 182 c C 0.042 174.305 174.090 0.288 0.000 1.191 182 c CA -0.056 56.361 56.329 0.147 0.000 2.114 182 c CB 0.756 43.326 42.510 0.100 0.000 2.367 182 c HN 1.074 nan 8.230 nan 0.000 0.530 183 A N 2.228 125.198 122.820 0.251 0.000 2.530 183 A HA 0.633 4.953 4.320 0.001 0.000 0.279 183 A C -1.470 176.150 177.584 0.061 0.000 1.109 183 A CA -0.363 51.745 52.037 0.119 0.000 0.763 183 A CB 0.244 19.233 19.000 -0.018 0.000 1.257 183 A HN 0.782 nan 8.150 nan 0.000 0.424 184 Y N 2.741 123.073 120.300 0.053 0.000 2.350 184 Y HA 0.312 4.862 4.550 0.001 0.000 0.340 184 Y C 1.358 177.274 175.900 0.027 0.000 1.006 184 Y CA -0.487 57.635 58.100 0.036 0.000 1.166 184 Y CB 1.100 39.578 38.460 0.030 0.000 1.168 184 Y HN 0.642 nan 8.280 nan 0.000 0.502 185 L N 2.158 123.456 121.223 0.126 0.000 2.191 185 L HA -0.170 4.170 4.340 0.001 0.000 0.212 185 L C 2.171 179.085 176.870 0.074 0.000 1.103 185 L CA 1.107 55.989 54.840 0.071 0.000 0.769 185 L CB -0.182 41.900 42.059 0.038 0.000 0.908 185 L HN 0.737 nan 8.230 nan 0.000 0.438 186 E N 1.096 121.357 120.200 0.103 0.000 2.427 186 E HA 0.013 4.363 4.350 0.001 0.000 0.196 186 E C 0.875 177.509 176.600 0.058 0.000 1.028 186 E CA 0.793 57.233 56.400 0.066 0.000 0.864 186 E CB -0.109 29.624 29.700 0.056 0.000 0.813 186 E HN 0.302 nan 8.360 nan 0.000 0.514 187 G N 1.877 110.732 108.800 0.093 0.000 3.402 187 G HA2 -0.217 3.743 3.960 0.001 0.000 0.686 187 G HA3 -0.217 3.743 3.960 0.001 0.000 0.686 187 G C -0.754 174.175 174.900 0.048 0.000 0.983 187 G CA -0.202 44.943 45.100 0.075 0.000 0.821 187 G HN 0.215 nan 8.290 nan 0.000 0.500 188 K N 0.458 120.883 120.400 0.042 0.000 7.012 188 K HA -0.015 4.305 4.320 0.001 0.000 0.677 188 K C -0.253 176.461 176.600 0.191 0.000 2.516 188 K CA 1.753 58.095 56.287 0.091 0.000 1.841 188 K CB -0.044 32.476 32.500 0.035 0.000 1.900 188 K HN 1.178 nan 8.250 nan 0.000 0.293 189 D N -0.172 120.311 120.400 0.138 0.000 2.798 189 D HA 0.222 4.862 4.640 0.001 0.000 0.265 189 D C -0.987 175.374 176.300 0.102 0.000 1.223 189 D CA 0.204 54.287 54.000 0.139 0.000 0.743 189 D CB 1.049 41.912 40.800 0.106 0.000 1.276 189 D HN 0.343 nan 8.370 nan 0.000 0.421 190 S N -0.217 115.557 115.700 0.122 0.000 2.661 190 S HA 0.766 5.237 4.470 0.001 0.000 0.265 190 S C 0.171 174.802 174.600 0.050 0.000 1.225 190 S CA -0.413 57.846 58.200 0.097 0.000 0.986 190 S CB 1.419 64.716 63.200 0.162 0.000 1.008 190 S HN 0.780 nan 8.310 nan 0.000 0.565 191 c N -0.743 117.886 118.600 0.048 0.000 3.293 191 c HA 0.433 5.003 4.570 0.001 0.000 0.362 191 c C -1.206 172.935 174.090 0.085 0.000 1.539 191 c CA -0.578 55.774 56.329 0.040 0.000 1.201 191 c CB 0.685 43.193 42.510 -0.003 0.000 1.770 191 c HN 1.010 nan 8.230 nan 0.000 0.440 192 Q N 0.610 120.472 119.800 0.103 0.000 2.315 192 Q HA 0.378 4.719 4.340 0.001 0.000 0.289 192 Q C 1.052 177.218 176.000 0.278 0.000 1.044 192 Q CA 1.527 57.444 55.803 0.190 0.000 0.920 192 Q CB 0.442 29.306 28.738 0.209 0.000 1.214 192 Q HN 1.382 nan 8.270 nan 0.000 0.392 193 G N 2.734 111.738 108.800 0.340 0.000 2.254 193 G HA2 -0.212 3.748 3.960 0.001 0.000 0.225 193 G HA3 -0.212 3.748 3.960 0.001 0.000 0.225 193 G C 0.401 175.543 174.900 0.404 0.000 1.003 193 G CA 0.137 45.516 45.100 0.465 0.000 0.622 193 G HN 0.676 nan 8.290 nan 0.000 0.507 194 D N 1.094 121.655 120.400 0.268 0.000 2.354 194 D HA 0.206 4.846 4.640 0.001 0.000 0.209 194 D C 1.293 177.703 176.300 0.184 0.000 1.015 194 D CA 0.671 54.799 54.000 0.214 0.000 0.867 194 D CB 0.150 41.034 40.800 0.141 0.000 0.933 194 D HN 0.352 nan 8.370 nan 0.000 0.520 195 S N -0.220 115.593 115.700 0.187 0.000 2.599 195 S HA 0.221 4.691 4.470 0.001 0.000 0.303 195 S C 1.589 176.213 174.600 0.040 0.000 1.267 195 S CA 0.928 59.219 58.200 0.152 0.000 1.055 195 S CB 0.671 64.025 63.200 0.256 0.000 0.790 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.261 111.067 108.800 0.010 0.000 2.234 196 G HA2 -0.207 3.753 3.960 0.001 0.000 0.260 196 G HA3 -0.207 3.753 3.960 0.001 0.000 0.260 196 G C 0.457 175.396 174.900 0.065 0.000 0.987 196 G CA 0.048 45.142 45.100 -0.010 0.000 0.625 196 G HN 1.157 nan 8.290 nan 0.000 0.532 197 G N 0.799 109.664 108.800 0.108 0.000 2.634 197 G HA2 0.559 4.519 3.960 0.001 0.000 0.255 197 G HA3 0.559 4.519 3.960 0.001 0.000 0.255 197 G C -1.755 173.233 174.900 0.147 0.000 1.205 197 G CA -0.147 45.032 45.100 0.132 0.000 0.884 197 G HN 0.366 nan 8.290 nan 0.000 0.549 198 P HA 0.307 nan 4.420 nan 0.000 0.282 198 P C -0.832 176.540 177.300 0.120 0.000 1.249 198 P CA -0.355 62.845 63.100 0.166 0.000 0.806 198 P CB 1.834 33.712 31.700 0.297 0.000 0.984 199 V N 3.798 123.759 119.914 0.079 0.000 2.398 199 V HA 0.167 4.287 4.120 0.001 0.000 0.282 199 V C 0.133 176.236 176.094 0.015 0.000 1.014 199 V CA -0.641 61.664 62.300 0.009 0.000 0.838 199 V CB 1.811 33.597 31.823 -0.060 0.000 1.018 199 V HN 0.269 nan 8.190 nan 0.000 0.432 200 V N 3.943 123.859 119.914 0.004 0.000 2.398 200 V HA 0.504 4.624 4.120 0.001 0.000 0.286 200 V C -0.121 175.953 176.094 -0.034 0.000 1.026 200 V CA -0.294 61.981 62.300 -0.043 0.000 0.868 200 V CB 1.571 33.345 31.823 -0.082 0.000 0.982 200 V HN 0.958 nan 8.190 nan 0.000 0.443 201 c N 2.601 121.167 118.600 -0.056 0.000 2.482 201 c HA 0.569 5.139 4.570 0.001 0.000 0.317 201 c C 0.918 174.974 174.090 -0.056 0.000 1.197 201 c CA -0.793 55.502 56.329 -0.058 0.000 1.432 201 c CB 0.695 43.150 42.510 -0.091 0.000 2.062 201 c HN 0.996 nan 8.230 nan 0.000 0.471 202 S N 1.115 116.791 115.700 -0.040 0.000 3.641 202 S HA -0.129 4.342 4.470 0.001 0.000 0.346 202 S C 1.233 175.811 174.600 -0.036 0.000 1.074 202 S CA 1.762 59.941 58.200 -0.035 0.000 1.026 202 S CB -1.456 61.719 63.200 -0.042 0.000 0.908 202 S HN 2.507 nan 8.310 nan 0.000 0.479 203 G N -0.705 108.073 108.800 -0.038 0.000 2.155 203 G HA2 -0.334 3.626 3.960 0.001 0.000 0.257 203 G HA3 -0.334 3.626 3.960 0.001 0.000 0.257 203 G C 0.004 174.854 174.900 -0.085 0.000 0.983 203 G CA 0.991 46.061 45.100 -0.050 0.000 0.676 203 G HN 0.572 nan 8.290 nan 0.000 0.528 210 Q N 2.509 122.322 119.800 0.021 0.000 2.392 210 Q HA 0.523 4.864 4.340 0.001 0.000 0.219 210 Q C 0.582 176.727 176.000 0.241 0.000 0.895 210 Q CA 0.831 56.662 55.803 0.047 0.000 0.929 210 Q CB 1.817 30.502 28.738 -0.088 0.000 1.077 210 Q HN 0.774 nan 8.270 nan 0.000 0.532 211 G N 0.129 109.096 108.800 0.278 0.000 2.690 211 G HA2 0.675 4.636 3.960 0.001 0.000 0.291 211 G HA3 0.675 4.636 3.960 0.001 0.000 0.291 211 G C -1.397 173.637 174.900 0.223 0.000 1.403 211 G CA -0.574 44.753 45.100 0.379 0.000 0.864 211 G HN 0.013 nan 8.290 nan 0.000 0.480 212 I N 0.788 121.490 120.570 0.221 0.000 2.466 212 I HA 0.244 4.414 4.170 0.001 0.000 0.289 212 I C -0.004 176.253 176.117 0.233 0.000 1.026 212 I CA -1.066 60.344 61.300 0.184 0.000 1.078 212 I CB 2.343 40.410 38.000 0.110 0.000 1.249 212 I HN 0.147 nan 8.210 nan 0.000 0.429 213 V N 5.266 125.333 119.914 0.255 0.000 2.475 213 V HA -0.057 4.064 4.120 0.001 0.000 0.292 213 V C 0.890 177.020 176.094 0.060 0.000 1.003 213 V CA 0.800 63.194 62.300 0.157 0.000 1.120 213 V CB 0.650 32.579 31.823 0.175 0.000 0.937 213 V HN 0.969 nan 8.190 nan 0.000 0.476 214 S N 5.132 120.773 115.700 -0.098 0.000 2.942 214 S HA 0.356 4.826 4.470 0.001 0.000 0.220 214 S C 0.094 174.821 174.600 0.212 0.000 0.945 214 S CA 0.151 58.438 58.200 0.147 0.000 0.851 214 S CB 0.475 63.762 63.200 0.145 0.000 0.820 214 S HN 0.891 nan 8.310 nan 0.000 0.624 215 W N -0.412 120.733 121.300 -0.258 0.000 2.871 215 W HA 0.625 5.285 4.660 0.001 0.000 0.416 215 W C -0.321 176.017 176.519 -0.302 0.000 1.108 215 W CA -0.349 56.845 57.345 -0.253 0.000 1.179 215 W CB 0.205 29.515 29.460 -0.251 0.000 1.479 215 W HN 0.592 nan 8.180 nan 0.000 0.598 216 G N 0.125 108.927 108.800 0.002 0.000 2.321 216 G HA2 0.422 4.382 3.960 0.001 0.000 0.296 216 G HA3 0.422 4.382 3.960 0.001 0.000 0.296 216 G C -1.961 173.059 174.900 0.201 0.000 1.287 216 G CA 0.026 45.026 45.100 -0.167 0.000 0.846 216 G HN 0.759 nan 8.290 nan 0.000 0.508 220 c N 0.963 119.591 118.600 0.048 0.000 3.246 220 c HA 0.785 5.355 4.570 0.001 0.000 0.204 220 c C -0.502 173.611 174.090 0.039 0.000 1.879 220 c CA -0.618 55.735 56.329 0.039 0.000 1.318 220 c CB -0.802 41.723 42.510 0.024 0.000 2.288 220 c HN 0.610 nan 8.230 nan 0.000 0.530 221 Q N 0.309 120.136 119.800 0.045 0.000 2.920 221 Q HA 0.131 4.471 4.340 0.001 0.000 0.255 221 Q C -1.088 174.929 176.000 0.029 0.000 0.976 221 Q CA -0.407 55.416 55.803 0.033 0.000 0.862 221 Q CB 0.912 29.669 28.738 0.032 0.000 1.952 221 Q HN 0.592 nan 8.270 nan 0.000 0.489 222 K N 1.870 122.281 120.400 0.019 0.000 2.489 222 K HA 0.032 4.353 4.320 0.001 0.000 0.278 222 K C 0.178 176.773 176.600 -0.008 0.000 1.000 222 K CA 0.456 56.751 56.287 0.013 0.000 1.012 222 K CB 0.228 32.733 32.500 0.008 0.000 0.903 222 K HN 0.599 nan 8.250 nan 0.000 0.485 223 N N 2.285 120.977 118.700 -0.012 0.000 2.708 223 N HA -0.162 4.579 4.740 0.001 0.000 0.251 223 N C -1.220 174.219 175.510 -0.118 0.000 1.123 223 N CA 1.014 54.031 53.050 -0.054 0.000 0.739 223 N CB -0.354 38.096 38.487 -0.062 0.000 1.113 223 N HN 0.565 nan 8.380 nan 0.000 0.561 224 K N 0.042 120.401 120.400 -0.068 0.000 2.920 224 K HA 0.291 4.611 4.320 0.001 0.000 0.175 224 K C -2.354 174.280 176.600 0.058 0.000 1.099 224 K CA -1.072 55.170 56.287 -0.075 0.000 0.939 224 K CB 1.983 34.479 32.500 -0.007 0.000 1.148 224 K HN 0.132 nan 8.250 nan 0.000 0.613 225 P HA 0.072 nan 4.420 nan 0.000 0.274 225 P C 0.431 177.762 177.300 0.050 0.000 1.246 225 P CA -0.161 62.990 63.100 0.085 0.000 0.795 225 P CB 0.853 32.596 31.700 0.071 0.000 1.006 226 G N -0.138 108.659 108.800 -0.005 0.000 2.483 226 G HA2 0.411 4.371 3.960 0.001 0.000 0.248 226 G HA3 0.411 4.371 3.960 0.001 0.000 0.248 226 G C -0.579 173.996 174.900 -0.541 0.000 1.248 226 G CA -0.392 44.540 45.100 -0.280 0.000 0.838 226 G HN 0.344 nan 8.290 nan 0.000 0.566 227 V N 1.789 121.076 119.914 -1.046 0.000 2.459 227 V HA 0.480 4.600 4.120 0.001 0.000 0.295 227 V C -0.942 174.427 176.094 -1.209 0.000 1.029 227 V CA -0.612 61.020 62.300 -1.115 0.000 0.874 227 V CB 0.869 31.615 31.823 -1.795 0.000 0.985 227 V HN 0.634 nan 8.190 nan 0.000 0.438 228 Y N 0.676 120.557 120.300 -0.698 0.000 2.499 228 Y HA 0.497 5.048 4.550 0.001 0.000 0.347 228 Y C 0.747 176.358 175.900 -0.483 0.000 0.987 228 Y CA -0.929 56.781 58.100 -0.650 0.000 1.044 228 Y CB 1.842 39.682 38.460 -1.034 0.000 1.245 228 Y HN 0.524 nan 8.280 nan 0.000 0.461 229 T N 2.317 116.858 114.554 -0.022 0.000 2.870 229 T HA 0.070 4.420 4.350 0.001 0.000 0.300 229 T C 0.031 174.910 174.700 0.298 0.000 0.989 229 T CA -0.495 61.679 62.100 0.124 0.000 1.139 229 T CB 0.139 69.061 68.868 0.090 0.000 0.920 229 T HN 0.381 nan 8.240 nan 0.000 0.537 230 K N 3.962 124.621 120.400 0.431 0.000 2.171 230 K HA 0.191 4.512 4.320 0.001 0.000 0.274 230 K C 1.093 177.959 176.600 0.443 0.000 1.110 230 K CA -0.322 56.287 56.287 0.537 0.000 0.952 230 K CB -0.181 32.566 32.500 0.410 0.000 1.309 230 K HN 0.394 nan 8.250 nan 0.000 0.414 231 V N 3.197 123.352 119.914 0.400 0.000 2.469 231 V HA -0.367 3.753 4.120 0.001 0.000 0.251 231 V C 2.303 178.566 176.094 0.282 0.000 1.064 231 V CA 1.944 64.463 62.300 0.365 0.000 1.066 231 V CB -1.051 30.913 31.823 0.235 0.000 0.667 231 V HN 1.002 nan 8.190 nan 0.000 0.461 232 c N 0.344 119.036 118.600 0.153 0.000 2.409 232 c HA -0.084 4.487 4.570 0.001 0.000 0.288 232 c C 2.195 176.300 174.090 0.025 0.000 1.395 232 c CA 0.652 57.021 56.329 0.067 0.000 1.792 232 c CB -1.721 40.793 42.510 0.006 0.000 1.847 232 c HN 0.584 nan 8.230 nan 0.000 0.534 233 N N -0.050 118.630 118.700 -0.034 0.000 2.463 233 N HA 0.070 4.811 4.740 0.001 0.000 0.181 233 N C 0.671 175.948 175.510 -0.388 0.000 1.078 233 N CA 0.903 53.790 53.050 -0.271 0.000 0.902 233 N CB -0.323 37.870 38.487 -0.489 0.000 0.970 233 N HN 0.765 nan 8.380 nan 0.000 0.451 234 Y N -0.965 119.414 120.300 0.131 0.000 2.531 234 Y HA 0.262 4.813 4.550 0.001 0.000 0.249 234 Y C 1.795 177.844 175.900 0.247 0.000 1.168 234 Y CA -0.299 57.944 58.100 0.238 0.000 1.226 234 Y CB 0.180 38.820 38.460 0.300 0.000 1.177 234 Y HN -0.215 nan 8.280 nan 0.000 0.527 235 V N -0.567 119.488 119.914 0.235 0.000 2.282 235 V HA -0.326 3.795 4.120 0.001 0.000 0.249 235 V C 2.076 178.235 176.094 0.108 0.000 1.057 235 V CA 2.512 64.897 62.300 0.142 0.000 1.032 235 V CB -0.740 31.127 31.823 0.073 0.000 0.645 235 V HN 0.398 nan 8.190 nan 0.000 0.447 236 S N -1.272 114.500 115.700 0.120 0.000 2.356 236 S HA -0.267 4.204 4.470 0.001 0.000 0.223 236 S C 1.515 176.189 174.600 0.123 0.000 1.032 236 S CA 1.832 60.087 58.200 0.092 0.000 1.005 236 S CB -0.572 62.682 63.200 0.089 0.000 0.867 236 S HN 0.790 nan 8.310 nan 0.000 0.449 237 W N 2.484 123.824 121.300 0.066 0.000 2.358 237 W HA -0.073 4.588 4.660 0.001 0.000 0.303 237 W C 1.684 178.215 176.519 0.021 0.000 1.208 237 W CA 0.964 58.354 57.345 0.075 0.000 1.274 237 W CB -0.552 29.029 29.460 0.202 0.000 1.138 237 W HN 0.185 nan 8.180 nan 0.000 0.515 238 I N 0.923 121.413 120.570 -0.133 0.000 2.127 238 I HA -0.374 3.796 4.170 0.001 0.000 0.241 238 I C 2.516 178.357 176.117 -0.461 0.000 1.075 238 I CA 1.940 62.973 61.300 -0.445 0.000 1.334 238 I CB -0.711 37.214 38.000 -0.125 0.000 1.040 238 I HN -0.064 nan 8.210 nan 0.000 0.405 239 K N 0.392 120.640 120.400 -0.254 0.000 2.032 239 K HA -0.236 4.085 4.320 0.001 0.000 0.209 239 K C 2.180 178.623 176.600 -0.263 0.000 1.048 239 K CA 1.566 57.712 56.287 -0.234 0.000 0.927 239 K CB -0.234 32.193 32.500 -0.122 0.000 0.712 239 K HN 0.427 nan 8.250 nan 0.000 0.441 240 Q N -0.085 119.577 119.800 -0.228 0.000 2.084 240 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 240 Q C 2.156 177.983 176.000 -0.289 0.000 0.978 240 Q CA 1.795 57.480 55.803 -0.195 0.000 0.844 240 Q CB -0.165 28.506 28.738 -0.112 0.000 0.898 240 Q HN 0.299 nan 8.270 nan 0.000 0.426 241 T N 2.075 116.339 114.554 -0.484 0.000 2.708 241 T HA -0.136 4.215 4.350 0.001 0.000 0.266 241 T C 1.997 176.347 174.700 -0.583 0.000 1.037 241 T CA 1.519 63.285 62.100 -0.557 0.000 1.146 241 T CB -0.354 67.957 68.868 -0.929 0.000 0.865 241 T HN 0.473 nan 8.240 nan 0.000 0.435 242 I N 0.293 120.366 120.570 -0.828 0.000 2.394 242 I HA 0.039 4.209 4.170 0.001 0.000 0.251 242 I C 2.593 178.449 176.117 -0.436 0.000 1.136 242 I CA 1.326 61.954 61.300 -1.119 0.000 1.425 242 I CB -0.583 36.525 38.000 -1.487 0.000 1.079 242 I HN 0.118 nan 8.210 nan 0.000 0.425 243 A N 0.840 123.483 122.820 -0.295 0.000 2.066 243 A HA 0.012 4.332 4.320 0.001 0.000 0.218 243 A C 2.204 179.750 177.584 -0.063 0.000 1.157 243 A CA 1.476 53.435 52.037 -0.129 0.000 0.670 243 A CB -0.480 18.451 19.000 -0.115 0.000 0.804 243 A HN 0.521 nan 8.150 nan 0.000 0.453 244 S N 0.069 115.718 115.700 -0.086 0.000 2.557 244 S HA 0.198 4.669 4.470 0.001 0.000 0.223 244 S C 0.376 174.993 174.600 0.029 0.000 0.969 244 S CA -0.508 57.675 58.200 -0.029 0.000 0.927 244 S CB -0.072 63.100 63.200 -0.046 0.000 0.806 244 S HN 0.589 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.756 118.700 0.094 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.183 53.050 0.222 0.000 0.885 245 N CB 0.000 38.678 38.487 0.318 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667