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 1btp_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 0.000 176.083 176.117 -0.057 0.000 1.063 16 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 16 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 17 V N 3.961 123.855 119.914 -0.035 0.000 2.427 17 V HA 0.688 4.805 4.120 -0.005 0.000 0.286 17 V C 1.091 177.163 176.094 -0.037 0.000 1.034 17 V CA 0.533 62.811 62.300 -0.036 0.000 0.893 17 V CB 1.281 33.092 31.823 -0.021 0.000 0.982 17 V HN 1.155 nan 8.190 nan 0.000 0.452 18 G N 3.554 112.330 108.800 -0.039 0.000 2.147 18 G HA2 -0.148 3.808 3.960 -0.005 0.000 0.244 18 G HA3 -0.148 3.808 3.960 -0.005 0.000 0.244 18 G C 0.472 175.358 174.900 -0.024 0.000 1.005 18 G CA 0.209 45.282 45.100 -0.044 0.000 0.713 18 G HN 1.288 nan 8.290 nan 0.000 0.515 19 G N -0.749 108.039 108.800 -0.021 0.000 2.606 19 G HA2 0.859 4.816 3.960 -0.005 0.000 0.262 19 G HA3 0.859 4.816 3.960 -0.005 0.000 0.262 19 G C -0.325 174.621 174.900 0.077 0.000 1.394 19 G CA -0.379 44.719 45.100 -0.004 0.000 1.044 19 G HN 1.262 nan 8.290 nan 0.000 0.553 20 Y N -3.279 116.986 120.300 -0.059 0.000 2.581 20 Y HA 0.670 5.220 4.550 0.001 0.000 0.345 20 Y C -0.023 175.841 175.900 -0.060 0.000 1.036 20 Y CA -1.493 56.576 58.100 -0.052 0.000 1.042 20 Y CB 0.449 38.883 38.460 -0.044 0.000 1.289 20 Y HN 0.422 nan 8.280 nan 0.000 0.471 21 T N 1.446 116.028 114.554 0.046 0.000 2.867 21 T HA 0.025 4.372 4.350 -0.005 0.000 0.297 21 T C 0.855 175.533 174.700 -0.036 0.000 0.989 21 T CA -0.065 62.015 62.100 -0.033 0.000 1.159 21 T CB 0.276 69.157 68.868 0.023 0.000 0.928 21 T HN 0.930 nan 8.240 nan 0.000 0.538 22 c N 2.645 121.143 118.600 -0.170 0.000 2.429 22 c HA 0.340 4.906 4.570 -0.005 0.000 0.277 22 c C 1.681 175.770 174.090 -0.002 0.000 1.262 22 c CA 0.469 56.715 56.329 -0.138 0.000 1.733 22 c CB -1.653 40.721 42.510 -0.226 0.000 2.010 22 c HN 1.265 nan 8.230 nan 0.000 0.483 23 G N -0.532 108.261 108.800 -0.012 0.000 2.911 23 G HA2 0.394 4.351 3.960 -0.005 0.000 0.686 23 G HA3 0.394 4.351 3.960 -0.005 0.000 0.686 23 G C -0.499 174.398 174.900 -0.006 0.000 1.136 23 G CA -0.495 44.611 45.100 0.009 0.000 0.764 23 G HN 0.979 nan 8.290 nan 0.000 0.626 24 A N 2.309 125.135 122.820 0.010 0.000 2.520 24 A HA 0.545 4.862 4.320 -0.005 0.000 0.245 24 A C 1.482 179.070 177.584 0.007 0.000 1.072 24 A CA 0.951 52.998 52.037 0.017 0.000 0.761 24 A CB -0.106 18.912 19.000 0.030 0.000 1.004 24 A HN 1.975 nan 8.150 nan 0.000 0.499 25 N N 0.892 119.594 118.700 0.003 0.000 2.708 25 N HA -0.214 4.523 4.740 -0.005 0.000 0.251 25 N C 0.984 176.473 175.510 -0.035 0.000 1.123 25 N CA 1.605 54.650 53.050 -0.009 0.000 0.739 25 N CB -1.750 36.743 38.487 0.011 0.000 1.113 25 N HN 1.052 nan 8.380 nan 0.000 0.561 26 T N -3.757 110.766 114.554 -0.051 0.000 3.055 26 T HA 0.127 4.474 4.350 -0.005 0.000 0.265 26 T C 0.932 175.567 174.700 -0.109 0.000 1.111 26 T CA 0.630 62.700 62.100 -0.051 0.000 1.118 26 T CB 0.334 69.185 68.868 -0.027 0.000 0.909 26 T HN 0.055 nan 8.240 nan 0.000 0.501 27 V N 3.994 123.779 119.914 -0.216 0.000 2.260 27 V HA 0.286 4.403 4.120 -0.005 0.000 0.263 27 V C -1.522 174.250 176.094 -0.537 0.000 1.036 27 V CA -1.645 60.368 62.300 -0.478 0.000 0.874 27 V CB 1.147 32.679 31.823 -0.485 0.000 1.116 27 V HN 0.235 nan 8.190 nan 0.000 0.454 28 P HA -0.125 nan 4.420 nan 0.000 0.230 28 P C 0.962 178.220 177.300 -0.071 0.000 1.158 28 P CA 1.061 64.086 63.100 -0.124 0.000 0.769 28 P CB 0.081 31.782 31.700 0.001 0.000 0.807 29 Y N -1.431 118.898 120.300 0.048 0.000 2.482 29 Y HA 0.373 4.919 4.550 -0.007 0.000 0.270 29 Y C 1.184 177.128 175.900 0.073 0.000 1.152 29 Y CA -1.054 57.081 58.100 0.059 0.000 1.292 29 Y CB -1.299 37.191 38.460 0.050 0.000 1.070 29 Y HN -0.149 nan 8.280 nan 0.000 0.528 30 Q N 2.883 122.601 119.800 -0.137 0.000 2.297 30 Q HA 0.383 4.720 4.340 -0.005 0.000 0.267 30 Q C -0.443 175.662 176.000 0.176 0.000 1.006 30 Q CA -0.434 55.378 55.803 0.016 0.000 0.896 30 Q CB 1.137 29.767 28.738 -0.179 0.000 1.186 30 Q HN 0.357 nan 8.270 nan 0.000 0.392 31 V N 1.215 121.263 119.914 0.224 0.000 2.919 31 V HA 0.787 4.904 4.120 -0.005 0.000 0.316 31 V C -0.497 175.757 176.094 0.266 0.000 1.077 31 V CA -0.771 61.653 62.300 0.207 0.000 0.977 31 V CB 2.006 33.892 31.823 0.106 0.000 1.039 31 V HN 0.737 nan 8.190 nan 0.000 0.441 32 S N 3.430 119.177 115.700 0.078 0.000 2.462 32 S HA 0.663 5.130 4.470 -0.005 0.000 0.294 32 S C -0.528 173.942 174.600 -0.216 0.000 1.144 32 S CA -0.728 57.438 58.200 -0.056 0.000 1.088 32 S CB 0.229 63.158 63.200 -0.452 0.000 1.009 32 S HN 0.746 nan 8.310 nan 0.000 0.484 33 L N 5.448 126.421 121.223 -0.415 0.000 2.276 33 L HA 0.524 4.861 4.340 -0.005 0.000 0.286 33 L C 0.684 177.068 176.870 -0.809 0.000 1.061 33 L CA -0.630 53.820 54.840 -0.649 0.000 0.807 33 L CB 0.871 42.352 42.059 -0.964 0.000 1.177 33 L HN 0.671 nan 8.230 nan 0.000 0.429 38 G N 0.600 109.268 108.800 -0.220 0.000 2.176 38 G HA2 -0.065 3.891 3.960 -0.005 0.000 0.232 38 G HA3 -0.065 3.891 3.960 -0.005 0.000 0.232 38 G C -0.170 174.775 174.900 0.076 0.000 0.986 38 G CA 0.670 45.739 45.100 -0.052 0.000 0.643 38 G HN 2.110 nan 8.290 nan 0.000 0.522 39 Y N -3.028 117.246 120.300 -0.043 0.000 2.765 39 Y HA 0.657 5.204 4.550 -0.006 0.000 0.350 39 Y C -0.615 175.288 175.900 0.005 0.000 1.196 39 Y CA -1.319 56.760 58.100 -0.036 0.000 1.119 39 Y CB 0.061 38.495 38.460 -0.043 0.000 1.368 39 Y HN 0.515 nan 8.280 nan 0.000 0.463 40 H N 2.127 121.185 119.070 -0.019 0.000 2.646 40 H HA 0.458 5.011 4.556 -0.005 0.000 0.325 40 H C -0.146 175.249 175.328 0.112 0.000 1.075 40 H CA 0.117 56.095 56.048 -0.117 0.000 1.421 40 H CB 0.753 30.413 29.762 -0.170 0.000 1.461 40 H HN 0.668 nan 8.280 nan 0.000 0.525 41 F N 0.734 120.237 119.950 -0.744 0.000 2.912 41 F HA 0.437 4.961 4.527 -0.004 0.000 0.357 41 F C -0.740 174.795 175.800 -0.443 0.000 1.003 41 F CA -0.714 57.030 58.000 -0.428 0.000 1.132 41 F CB 0.053 38.918 39.000 -0.225 0.000 1.055 41 F HN 0.475 nan 8.300 nan 0.000 0.572 42 c N 0.906 118.871 118.600 -1.059 0.000 3.239 42 c HA 0.766 5.333 4.570 -0.005 0.000 0.329 42 c C 0.746 174.690 174.090 -0.244 0.000 1.252 42 c CA -0.524 55.518 56.329 -0.478 0.000 1.323 42 c CB 1.108 43.367 42.510 -0.418 0.000 1.663 42 c HN 0.717 nan 8.230 nan 0.000 0.487 43 G N 0.267 109.098 108.800 0.051 0.000 2.532 43 G HA2 0.802 4.759 3.960 -0.005 0.000 0.291 43 G HA3 0.802 4.759 3.960 -0.005 0.000 0.291 43 G C -0.108 174.841 174.900 0.081 0.000 1.349 43 G CA 0.261 45.459 45.100 0.164 0.000 1.038 43 G HN 1.506 nan 8.290 nan 0.000 0.518 44 G N -2.221 106.658 108.800 0.131 0.000 2.349 44 G HA2 0.524 4.481 3.960 -0.005 0.000 0.294 44 G HA3 0.524 4.481 3.960 -0.005 0.000 0.294 44 G C -1.376 173.625 174.900 0.168 0.000 1.380 44 G CA -0.223 44.949 45.100 0.120 0.000 0.811 44 G HN 1.024 nan 8.290 nan 0.000 0.519 45 S N -0.723 115.079 115.700 0.170 0.000 2.547 45 S HA 0.557 5.024 4.470 -0.005 0.000 0.281 45 S C -0.944 173.764 174.600 0.181 0.000 1.118 45 S CA -0.550 57.779 58.200 0.215 0.000 0.947 45 S CB 1.847 65.157 63.200 0.183 0.000 1.053 45 S HN 0.854 nan 8.310 nan 0.000 0.482 46 L N 4.317 125.660 121.223 0.201 0.000 2.361 46 L HA 0.462 4.799 4.340 -0.005 0.000 0.278 46 L C 0.523 177.482 176.870 0.148 0.000 1.113 46 L CA 0.203 55.145 54.840 0.170 0.000 0.849 46 L CB 0.157 42.315 42.059 0.165 0.000 1.155 46 L HN 0.822 nan 8.230 nan 0.000 0.452 47 I N 1.673 122.326 120.570 0.138 0.000 4.139 47 I HA 0.362 4.529 4.170 -0.005 0.000 0.335 47 I C 0.105 176.279 176.117 0.095 0.000 1.327 47 I CA -0.240 61.117 61.300 0.094 0.000 1.112 47 I CB -0.314 37.728 38.000 0.071 0.000 1.058 47 I HN 0.695 nan 8.210 nan 0.000 0.396 48 N N 0.092 118.873 118.700 0.135 0.000 3.185 48 N HA 0.028 4.765 4.740 -0.005 0.000 0.238 48 N C 0.159 175.755 175.510 0.143 0.000 1.451 48 N CA 0.061 53.187 53.050 0.127 0.000 0.888 48 N CB 0.945 39.512 38.487 0.133 0.000 1.413 48 N HN -0.047 nan 8.380 nan 0.000 0.511 49 S N -0.846 114.922 115.700 0.113 0.000 2.465 49 S HA -0.242 4.225 4.470 -0.005 0.000 0.241 49 S C 1.229 175.873 174.600 0.073 0.000 1.000 49 S CA 1.400 59.652 58.200 0.087 0.000 0.964 49 S CB -0.323 62.917 63.200 0.065 0.000 0.763 49 S HN 0.692 nan 8.310 nan 0.000 0.512 50 Q N -1.197 118.669 119.800 0.109 0.000 2.189 50 Q HA 0.345 4.682 4.340 -0.005 0.000 0.223 50 Q C -1.212 174.732 176.000 -0.092 0.000 0.828 50 Q CA -0.361 55.429 55.803 -0.021 0.000 0.967 50 Q CB 0.658 29.350 28.738 -0.077 0.000 1.139 50 Q HN 0.662 nan 8.270 nan 0.000 0.497 51 W N -0.436 120.875 121.300 0.019 0.000 2.998 51 W HA 0.575 5.231 4.660 -0.006 0.000 0.335 51 W C -1.117 175.423 176.519 0.034 0.000 1.110 51 W CA -0.705 56.651 57.345 0.018 0.000 1.230 51 W CB 1.583 31.045 29.460 0.003 0.000 1.405 51 W HN -0.356 nan 8.180 nan 0.000 0.493 52 V N 3.494 123.589 119.914 0.302 0.000 2.555 52 V HA 0.555 4.672 4.120 -0.005 0.000 0.302 52 V C -0.608 175.616 176.094 0.216 0.000 1.038 52 V CA -1.076 61.346 62.300 0.202 0.000 0.887 52 V CB 1.772 33.670 31.823 0.126 0.000 0.991 52 V HN 0.278 nan 8.190 nan 0.000 0.434 53 V N 3.690 123.707 119.914 0.172 0.000 2.435 53 V HA 0.716 4.833 4.120 -0.005 0.000 0.290 53 V C 0.172 176.345 176.094 0.132 0.000 1.030 53 V CA 0.208 62.603 62.300 0.159 0.000 0.881 53 V CB 1.678 33.583 31.823 0.137 0.000 0.983 53 V HN 0.987 nan 8.190 nan 0.000 0.445 54 S N 3.290 119.063 115.700 0.121 0.000 2.998 54 S HA 0.897 5.363 4.470 -0.005 0.000 0.321 54 S C -0.628 174.015 174.600 0.072 0.000 1.171 54 S CA 0.096 58.352 58.200 0.093 0.000 0.882 54 S CB 1.707 64.953 63.200 0.077 0.000 1.301 54 S HN 1.079 nan 8.310 nan 0.000 0.629 55 A N 0.490 123.345 122.820 0.059 0.000 2.305 55 A HA 0.766 5.082 4.320 -0.005 0.000 0.322 55 A C 1.061 178.634 177.584 -0.018 0.000 1.187 55 A CA 0.070 52.124 52.037 0.029 0.000 0.825 55 A CB 0.638 19.689 19.000 0.085 0.000 1.164 55 A HN 1.336 nan 8.150 nan 0.000 0.498 56 A N 0.363 123.076 122.820 -0.179 0.000 2.024 56 A HA -0.190 4.127 4.320 -0.005 0.000 0.220 56 A C 1.776 179.112 177.584 -0.414 0.000 1.164 56 A CA 2.001 53.779 52.037 -0.432 0.000 0.643 56 A CB -0.979 17.460 19.000 -0.935 0.000 0.806 56 A HN 1.054 nan 8.150 nan 0.000 0.451 57 H N -1.380 117.495 119.070 -0.326 0.000 2.457 57 H HA -0.114 4.439 4.556 -0.006 0.000 0.294 57 H C 1.258 176.629 175.328 0.072 0.000 1.064 57 H CA 1.273 57.307 56.048 -0.024 0.000 1.330 57 H CB 0.058 29.880 29.762 0.100 0.000 1.395 57 H HN 0.506 nan 8.280 nan 0.000 0.541 58 c N 1.089 119.734 118.600 0.074 0.000 2.539 58 c HA -0.003 4.564 4.570 -0.005 0.000 0.271 58 c C 0.793 174.980 174.090 0.161 0.000 1.412 58 c CA -0.496 55.906 56.329 0.122 0.000 1.729 58 c CB -2.185 40.409 42.510 0.140 0.000 1.739 58 c HN 0.468 nan 8.230 nan 0.000 0.570 59 Y N 3.682 123.996 120.300 0.023 0.000 2.526 59 Y HA 0.357 4.903 4.550 -0.006 0.000 0.330 59 Y C 0.426 176.316 175.900 -0.016 0.000 1.156 59 Y CA 0.498 58.611 58.100 0.021 0.000 1.419 59 Y CB 0.079 38.536 38.460 -0.005 0.000 1.250 59 Y HN 0.473 nan 8.280 nan 0.000 0.540 60 K N 2.822 122.620 120.400 -1.004 0.000 2.607 60 K HA 0.582 4.899 4.320 -0.005 0.000 0.287 60 K C -1.383 174.695 176.600 -0.871 0.000 0.996 60 K CA -0.687 55.092 56.287 -0.847 0.000 0.876 60 K CB 0.892 33.059 32.500 -0.555 0.000 1.496 60 K HN 0.592 nan 8.250 nan 0.000 0.415 61 S N -0.229 115.161 115.700 -0.516 0.000 2.645 61 S HA 0.573 5.040 4.470 -0.005 0.000 0.266 61 S C 0.926 175.398 174.600 -0.214 0.000 1.258 61 S CA 0.076 58.103 58.200 -0.289 0.000 0.990 61 S CB 0.742 63.868 63.200 -0.124 0.000 0.967 61 S HN 1.722 nan 8.310 nan 0.000 0.556 62 G N 0.067 108.785 108.800 -0.137 0.000 2.198 62 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.257 62 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.257 62 G C -0.200 174.635 174.900 -0.109 0.000 1.042 62 G CA 0.034 45.065 45.100 -0.115 0.000 0.791 62 G HN 0.766 nan 8.290 nan 0.000 0.502 63 I N 0.458 120.976 120.570 -0.087 0.000 2.342 63 I HA 0.306 4.473 4.170 -0.005 0.000 0.291 63 I C 0.607 176.685 176.117 -0.065 0.000 1.010 63 I CA -0.274 61.005 61.300 -0.034 0.000 1.308 63 I CB 1.528 39.526 38.000 -0.003 0.000 1.400 63 I HN 0.303 nan 8.210 nan 0.000 0.488 64 Q N 6.213 125.956 119.800 -0.095 0.000 2.322 64 Q HA 0.456 4.792 4.340 -0.005 0.000 0.265 64 Q C -1.523 174.379 176.000 -0.163 0.000 0.985 64 Q CA -0.729 54.999 55.803 -0.124 0.000 0.849 64 Q CB 2.025 30.667 28.738 -0.160 0.000 1.274 64 Q HN 0.480 nan 8.270 nan 0.000 0.449 65 V N 4.956 124.800 119.914 -0.116 0.000 2.432 65 V HA 0.385 4.502 4.120 -0.005 0.000 0.275 65 V C -0.031 176.005 176.094 -0.097 0.000 1.043 65 V CA -0.352 61.887 62.300 -0.103 0.000 0.925 65 V CB 1.100 32.898 31.823 -0.042 0.000 0.985 65 V HN 0.735 nan 8.190 nan 0.000 0.466 66 R N 5.080 125.495 120.500 -0.141 0.000 2.239 66 R HA 0.608 4.945 4.340 -0.005 0.000 0.332 66 R C -1.028 175.287 176.300 0.025 0.000 0.988 66 R CA -0.502 55.536 56.100 -0.104 0.000 0.859 66 R CB 1.175 31.268 30.300 -0.344 0.000 1.148 66 R HN 0.551 nan 8.270 nan 0.000 0.482 70 E N 0.604 120.900 120.200 0.160 0.000 2.373 70 E HA 0.311 4.658 4.350 -0.005 0.000 0.267 70 E C 0.208 176.986 176.600 0.297 0.000 1.032 70 E CA 0.136 56.640 56.400 0.174 0.000 0.889 70 E CB 2.316 32.040 29.700 0.039 0.000 0.984 70 E HN 0.243 nan 8.360 nan 0.000 0.425 71 D N 0.839 121.383 120.400 0.241 0.000 3.163 71 D HA -0.067 4.569 4.640 -0.005 0.000 0.228 71 D C -0.096 176.395 176.300 0.318 0.000 1.521 71 D CA -0.105 54.075 54.000 0.300 0.000 1.334 71 D CB 0.224 41.112 40.800 0.148 0.000 1.126 71 D HN 0.231 nan 8.370 nan 0.000 0.304 72 N N 1.223 120.018 118.700 0.158 0.000 2.401 72 N HA 0.079 4.816 4.740 -0.005 0.000 0.255 72 N C 1.227 176.740 175.510 0.005 0.000 1.110 72 N CA -0.033 53.080 53.050 0.104 0.000 0.949 72 N CB 0.581 39.110 38.487 0.070 0.000 1.110 72 N HN 0.426 nan 8.380 nan 0.000 0.490 73 I N 0.580 121.081 120.570 -0.115 0.000 3.001 73 I HA 0.030 4.197 4.170 -0.005 0.000 0.268 73 I C 0.799 176.836 176.117 -0.134 0.000 1.267 73 I CA 0.672 61.801 61.300 -0.285 0.000 1.472 73 I CB -0.047 37.575 38.000 -0.630 0.000 1.089 73 I HN 0.237 nan 8.210 nan 0.000 0.468 74 N N 0.805 119.474 118.700 -0.051 0.000 2.254 74 N HA 0.236 4.972 4.740 -0.005 0.000 0.190 74 N C -0.196 175.323 175.510 0.014 0.000 1.107 74 N CA 0.285 53.327 53.050 -0.013 0.000 0.869 74 N CB 1.657 40.146 38.487 0.003 0.000 0.983 74 N HN 0.185 nan 8.380 nan 0.000 0.487 75 V N 1.296 121.224 119.914 0.023 0.000 2.656 75 V HA 0.304 4.421 4.120 -0.005 0.000 0.307 75 V C 0.098 176.218 176.094 0.044 0.000 1.051 75 V CA -0.832 61.487 62.300 0.032 0.000 0.893 75 V CB 2.804 34.644 31.823 0.029 0.000 0.999 75 V HN -0.279 nan 8.190 nan 0.000 0.426 76 V N 4.425 124.363 119.914 0.040 0.000 2.439 76 V HA 0.203 4.320 4.120 -0.005 0.000 0.271 76 V C 0.838 176.934 176.094 0.004 0.000 1.040 76 V CA 0.347 62.658 62.300 0.019 0.000 1.002 76 V CB 0.734 32.551 31.823 -0.010 0.000 1.000 76 V HN 1.053 nan 8.190 nan 0.000 0.477 77 E N 3.510 123.714 120.200 0.006 0.000 2.562 77 E HA 0.433 4.780 4.350 -0.005 0.000 0.214 77 E C 0.806 177.403 176.600 -0.004 0.000 0.979 77 E CA 0.338 56.742 56.400 0.007 0.000 1.002 77 E CB 1.129 30.843 29.700 0.024 0.000 1.048 77 E HN 0.931 nan 8.360 nan 0.000 0.488 78 G N 1.801 110.587 108.800 -0.022 0.000 2.692 78 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.686 78 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.686 78 G C 0.056 174.947 174.900 -0.014 0.000 1.243 78 G CA -0.369 44.715 45.100 -0.028 0.000 0.782 78 G HN 0.098 nan 8.290 nan 0.000 0.625 79 N N -1.453 117.234 118.700 -0.021 0.000 2.967 79 N HA -0.153 4.584 4.740 -0.005 0.000 0.212 79 N C 0.505 176.015 175.510 -0.001 0.000 0.884 79 N CA 2.113 55.160 53.050 -0.005 0.000 1.030 79 N CB -0.868 37.628 38.487 0.015 0.000 1.018 79 N HN 0.962 nan 8.380 nan 0.000 0.596 80 E N 1.402 121.589 120.200 -0.021 0.000 2.392 80 E HA 0.248 4.595 4.350 -0.005 0.000 0.264 80 E C 0.114 176.686 176.600 -0.047 0.000 1.024 80 E CA 0.571 56.974 56.400 0.005 0.000 0.903 80 E CB 0.531 30.215 29.700 -0.027 0.000 0.963 80 E HN 0.153 nan 8.360 nan 0.000 0.432 81 Q N 1.923 121.764 119.800 0.069 0.000 2.310 81 Q HA 0.372 4.708 4.340 -0.005 0.000 0.270 81 Q C -1.257 174.909 176.000 0.277 0.000 1.025 81 Q CA -0.658 55.177 55.803 0.054 0.000 0.772 81 Q CB 1.248 30.017 28.738 0.052 0.000 1.253 81 Q HN 0.378 nan 8.270 nan 0.000 0.450 82 F N 3.583 123.513 119.950 -0.032 0.000 2.361 82 F HA 0.519 5.042 4.527 -0.006 0.000 0.364 82 F C -0.012 175.765 175.800 -0.039 0.000 1.117 82 F CA -1.187 56.788 58.000 -0.042 0.000 1.071 82 F CB 0.501 39.473 39.000 -0.046 0.000 1.188 82 F HN 0.342 nan 8.300 nan 0.000 0.464 83 I N 2.246 122.890 120.570 0.124 0.000 2.498 83 I HA 0.287 4.454 4.170 -0.005 0.000 0.290 83 I C -0.032 176.086 176.117 0.002 0.000 1.032 83 I CA -0.631 60.697 61.300 0.047 0.000 1.073 83 I CB 2.145 40.159 38.000 0.024 0.000 1.251 83 I HN 0.336 nan 8.210 nan 0.000 0.426 84 S N 3.767 119.460 115.700 -0.011 0.000 2.585 84 S HA 0.428 4.895 4.470 -0.005 0.000 0.273 84 S C 0.333 174.901 174.600 -0.053 0.000 1.339 84 S CA -0.745 57.434 58.200 -0.035 0.000 1.028 84 S CB 1.240 64.421 63.200 -0.032 0.000 0.906 84 S HN 0.704 nan 8.310 nan 0.000 0.528 85 A N 1.789 124.575 122.820 -0.057 0.000 2.450 85 A HA 0.368 4.685 4.320 -0.005 0.000 0.255 85 A C 1.277 178.822 177.584 -0.066 0.000 1.096 85 A CA -0.419 51.579 52.037 -0.065 0.000 0.778 85 A CB 0.264 19.239 19.000 -0.043 0.000 1.031 85 A HN 0.755 nan 8.150 nan 0.000 0.494 86 S N 1.669 117.309 115.700 -0.100 0.000 2.356 86 S HA 0.105 4.572 4.470 -0.005 0.000 0.219 86 S C 0.654 175.211 174.600 -0.073 0.000 1.036 86 S CA 1.090 59.230 58.200 -0.100 0.000 0.965 86 S CB -0.174 62.931 63.200 -0.159 0.000 0.864 86 S HN 0.724 nan 8.310 nan 0.000 0.471 87 K N 0.505 120.853 120.400 -0.087 0.000 2.525 87 K HA 0.469 4.786 4.320 -0.005 0.000 0.254 87 K C -1.722 174.901 176.600 0.038 0.000 0.934 87 K CA -0.354 55.923 56.287 -0.016 0.000 0.802 87 K CB 2.233 34.712 32.500 -0.034 0.000 1.295 87 K HN -0.042 nan 8.250 nan 0.000 0.433 88 S N 2.347 118.134 115.700 0.145 0.000 2.478 88 S HA 0.518 4.985 4.470 -0.005 0.000 0.312 88 S C -0.440 174.282 174.600 0.203 0.000 1.094 88 S CA -0.694 57.641 58.200 0.225 0.000 1.081 88 S CB 0.540 63.963 63.200 0.372 0.000 1.007 88 S HN 0.411 nan 8.310 nan 0.000 0.475 89 I N 3.275 123.975 120.570 0.216 0.000 2.460 89 I HA 0.248 4.415 4.170 -0.005 0.000 0.277 89 I C -0.527 175.736 176.117 0.243 0.000 1.057 89 I CA -0.660 60.759 61.300 0.199 0.000 1.179 89 I CB 1.143 39.277 38.000 0.223 0.000 1.329 89 I HN 0.269 nan 8.210 nan 0.000 0.478 90 V N 5.377 125.362 119.914 0.119 0.000 2.521 90 V HA -0.023 4.094 4.120 -0.005 0.000 0.286 90 V C 0.904 177.103 176.094 0.176 0.000 1.034 90 V CA -0.209 62.138 62.300 0.080 0.000 1.045 90 V CB 0.426 32.195 31.823 -0.089 0.000 0.974 90 V HN 0.584 nan 8.190 nan 0.000 0.480 91 H N 8.313 127.412 119.070 0.049 0.000 3.195 91 H HA -0.033 4.520 4.556 -0.005 0.000 0.302 91 H C -1.686 173.636 175.328 -0.010 0.000 0.950 91 H CA -0.836 55.119 56.048 -0.155 0.000 1.398 91 H CB 1.260 30.695 29.762 -0.544 0.000 1.377 91 H HN 0.433 nan 8.280 nan 0.000 0.572 92 P HA -0.049 nan 4.420 nan 0.000 0.228 92 P C 0.431 177.806 177.300 0.125 0.000 1.151 92 P CA 0.944 64.069 63.100 0.041 0.000 0.770 92 P CB 0.427 32.131 31.700 0.007 0.000 0.786 93 S N -2.423 113.449 115.700 0.287 0.000 2.602 93 S HA 0.108 4.575 4.470 -0.005 0.000 0.240 93 S C 0.088 174.763 174.600 0.126 0.000 0.992 93 S CA -0.565 57.745 58.200 0.184 0.000 0.971 93 S CB -0.790 62.513 63.200 0.172 0.000 0.855 93 S HN 0.107 nan 8.310 nan 0.000 0.481 94 Y N 4.060 124.380 120.300 0.034 0.000 2.717 94 Y HA 0.175 4.722 4.550 -0.005 0.000 0.330 94 Y C 0.108 175.983 175.900 -0.043 0.000 1.217 94 Y CA -0.307 57.774 58.100 -0.033 0.000 1.506 94 Y CB 0.171 38.624 38.460 -0.012 0.000 1.268 94 Y HN 0.120 nan 8.280 nan 0.000 0.561 95 N N 3.524 121.847 118.700 -0.628 0.000 2.407 95 N HA 0.098 4.835 4.740 -0.005 0.000 0.277 95 N C 0.114 175.040 175.510 -0.974 0.000 0.995 95 N CA 0.193 52.864 53.050 -0.631 0.000 0.903 95 N CB 1.564 39.854 38.487 -0.329 0.000 1.218 95 N HN 0.750 nan 8.380 nan 0.000 0.487 96 S N 2.792 117.952 115.700 -0.899 0.000 2.481 96 S HA -0.036 4.431 4.470 -0.005 0.000 0.231 96 S C 1.076 175.441 174.600 -0.392 0.000 0.996 96 S CA 0.600 58.414 58.200 -0.643 0.000 0.942 96 S CB -0.186 62.852 63.200 -0.269 0.000 0.768 96 S HN 0.658 nan 8.310 nan 0.000 0.520 97 N N 1.494 119.990 118.700 -0.341 0.000 2.290 97 N HA -0.025 4.712 4.740 -0.005 0.000 0.179 97 N C 1.807 177.110 175.510 -0.346 0.000 1.016 97 N CA 1.484 54.366 53.050 -0.280 0.000 0.871 97 N CB -0.166 38.195 38.487 -0.210 0.000 0.987 97 N HN 0.690 nan 8.380 nan 0.000 0.431 98 T N -1.503 112.835 114.554 -0.360 0.000 3.037 98 T HA 0.223 4.570 4.350 -0.005 0.000 0.251 98 T C 0.832 175.243 174.700 -0.481 0.000 1.079 98 T CA -0.133 61.727 62.100 -0.401 0.000 1.067 98 T CB -0.066 68.640 68.868 -0.269 0.000 0.948 98 T HN 0.143 nan 8.240 nan 0.000 0.496 99 L N 0.762 121.734 121.223 -0.419 0.000 4.040 99 L HA -0.183 4.154 4.340 -0.005 0.000 0.410 99 L C 0.294 177.108 176.870 -0.094 0.000 1.187 99 L CA 0.213 54.900 54.840 -0.255 0.000 0.956 99 L CB -2.438 39.410 42.059 -0.352 0.000 2.022 99 L HN 0.604 nan 8.230 nan 0.000 0.897 100 N N 1.283 119.902 118.700 -0.135 0.000 2.497 100 N HA 0.135 4.872 4.740 -0.005 0.000 0.271 100 N C 0.428 175.930 175.510 -0.013 0.000 1.142 100 N CA 0.393 53.414 53.050 -0.048 0.000 0.965 100 N CB 0.299 38.744 38.487 -0.070 0.000 1.077 100 N HN 0.359 nan 8.380 nan 0.000 0.462 101 N N 1.419 120.119 118.700 0.000 0.000 2.746 101 N HA -0.191 4.546 4.740 -0.005 0.000 0.250 101 N C -1.563 173.894 175.510 -0.088 0.000 1.055 101 N CA 0.234 53.199 53.050 -0.141 0.000 0.699 101 N CB -0.764 37.511 38.487 -0.353 0.000 0.919 101 N HN 0.598 nan 8.380 nan 0.000 0.548 102 D N 1.324 121.712 120.400 -0.019 0.000 2.551 102 D HA 0.369 5.006 4.640 -0.005 0.000 0.223 102 D C -0.480 175.724 176.300 -0.159 0.000 1.144 102 D CA 0.092 54.094 54.000 0.002 0.000 1.025 102 D CB 0.036 40.901 40.800 0.109 0.000 1.085 102 D HN 0.492 nan 8.370 nan 0.000 0.506 103 I N 1.847 122.265 120.570 -0.253 0.000 2.722 103 I HA 0.469 4.636 4.170 -0.005 0.000 0.295 103 I C -1.745 174.346 176.117 -0.043 0.000 1.161 103 I CA -0.897 60.279 61.300 -0.207 0.000 1.032 103 I CB 1.742 39.435 38.000 -0.512 0.000 1.244 103 I HN 0.135 nan 8.210 nan 0.000 0.421 104 M N 7.209 126.863 119.600 0.090 0.000 2.371 104 M HA 0.487 4.964 4.480 -0.005 0.000 0.287 104 M C -2.282 174.167 176.300 0.250 0.000 1.149 104 M CA -0.726 54.687 55.300 0.188 0.000 0.929 104 M CB 1.905 34.575 32.600 0.116 0.000 1.683 104 M HN 0.476 nan 8.290 nan 0.000 0.470 105 L N 5.391 126.801 121.223 0.311 0.000 2.282 105 L HA 0.615 4.952 4.340 -0.005 0.000 0.288 105 L C -0.940 176.155 176.870 0.375 0.000 1.033 105 L CA -0.113 54.932 54.840 0.341 0.000 0.807 105 L CB 1.474 43.695 42.059 0.270 0.000 1.209 105 L HN 0.623 nan 8.230 nan 0.000 0.423 106 I N 3.555 124.323 120.570 0.330 0.000 2.406 106 I HA 0.369 4.536 4.170 -0.005 0.000 0.290 106 I C -0.022 176.058 176.117 -0.060 0.000 0.999 106 I CA -0.750 60.630 61.300 0.135 0.000 1.124 106 I CB 1.719 39.765 38.000 0.077 0.000 1.289 106 I HN 0.461 nan 8.210 nan 0.000 0.441 107 K N 6.637 126.765 120.400 -0.454 0.000 2.201 107 K HA 0.529 4.846 4.320 -0.005 0.000 0.278 107 K C -0.790 175.542 176.600 -0.446 0.000 1.027 107 K CA -0.593 55.128 56.287 -0.943 0.000 0.909 107 K CB 1.009 32.767 32.500 -1.237 0.000 1.062 107 K HN 0.556 nan 8.250 nan 0.000 0.465 108 L N 4.256 125.254 121.223 -0.376 0.000 2.397 108 L HA 0.100 4.437 4.340 -0.005 0.000 0.271 108 L C 1.386 178.144 176.870 -0.186 0.000 1.148 108 L CA -0.172 54.548 54.840 -0.198 0.000 0.825 108 L CB 0.825 42.809 42.059 -0.126 0.000 1.117 108 L HN 0.722 nan 8.230 nan 0.000 0.456 109 K N 0.922 121.250 120.400 -0.120 0.000 2.209 109 K HA -0.058 4.259 4.320 -0.005 0.000 0.204 109 K C 0.434 176.988 176.600 -0.077 0.000 1.048 109 K CA 0.742 56.973 56.287 -0.094 0.000 0.940 109 K CB 0.199 32.663 32.500 -0.060 0.000 0.729 109 K HN 0.514 nan 8.250 nan 0.000 0.451 110 S N -1.685 113.975 115.700 -0.067 0.000 2.556 110 S HA 0.696 5.163 4.470 -0.005 0.000 0.271 110 S C -1.630 172.944 174.600 -0.042 0.000 1.135 110 S CA -0.733 57.440 58.200 -0.045 0.000 0.858 110 S CB 1.483 64.667 63.200 -0.026 0.000 1.114 110 S HN 0.256 nan 8.310 nan 0.000 0.468 111 A N 1.980 124.784 122.820 -0.026 0.000 2.407 111 A HA 0.724 5.041 4.320 -0.005 0.000 0.248 111 A C 0.517 178.104 177.584 0.005 0.000 1.082 111 A CA 0.079 52.111 52.037 -0.009 0.000 0.785 111 A CB -0.034 18.970 19.000 0.006 0.000 1.020 111 A HN 1.192 nan 8.150 nan 0.000 0.489 112 A N 1.665 124.495 122.820 0.018 0.000 2.351 112 A HA 0.549 4.866 4.320 -0.005 0.000 0.257 112 A C 0.586 178.186 177.584 0.027 0.000 1.087 112 A CA -0.237 51.816 52.037 0.027 0.000 0.798 112 A CB 0.055 19.081 19.000 0.043 0.000 1.033 112 A HN 0.920 nan 8.150 nan 0.000 0.488 113 S N 1.111 116.825 115.700 0.023 0.000 2.422 113 S HA 0.359 4.825 4.470 -0.005 0.000 0.283 113 S C -0.263 174.355 174.600 0.030 0.000 1.163 113 S CA -0.327 57.886 58.200 0.022 0.000 1.054 113 S CB -0.127 63.080 63.200 0.013 0.000 0.967 113 S HN 0.456 nan 8.310 nan 0.000 0.499 114 L N 4.733 125.977 121.223 0.034 0.000 2.371 114 L HA 0.486 4.822 4.340 -0.005 0.000 0.272 114 L C 0.502 177.393 176.870 0.035 0.000 1.124 114 L CA 0.480 55.345 54.840 0.042 0.000 0.816 114 L CB 0.342 42.429 42.059 0.046 0.000 1.129 114 L HN 0.896 nan 8.230 nan 0.000 0.448 115 N N -1.208 117.515 118.700 0.037 0.000 3.517 115 N HA 0.227 4.964 4.740 -0.005 0.000 0.329 115 N C 0.152 175.682 175.510 0.035 0.000 1.569 115 N CA -0.108 52.961 53.050 0.031 0.000 0.852 115 N CB 0.114 38.615 38.487 0.023 0.000 1.955 115 N HN 0.141 nan 8.380 nan 0.000 0.555 116 S N -0.708 115.010 115.700 0.029 0.000 2.406 116 S HA 0.006 4.473 4.470 -0.005 0.000 0.228 116 S C 1.494 176.112 174.600 0.031 0.000 1.020 116 S CA 0.876 59.094 58.200 0.030 0.000 0.965 116 S CB -0.343 62.871 63.200 0.024 0.000 0.798 116 S HN 0.480 nan 8.310 nan 0.000 0.488 117 R N 0.497 121.013 120.500 0.028 0.000 2.210 117 R HA 0.257 4.594 4.340 -0.005 0.000 0.203 117 R C -0.333 175.988 176.300 0.034 0.000 1.010 117 R CA 0.308 56.423 56.100 0.026 0.000 1.008 117 R CB 0.251 30.565 30.300 0.024 0.000 0.923 117 R HN 0.192 nan 8.270 nan 0.000 0.469 118 V N 0.780 120.721 119.914 0.045 0.000 2.357 118 V HA 0.704 4.821 4.120 -0.005 0.000 0.281 118 V C -0.742 175.396 176.094 0.074 0.000 1.015 118 V CA -0.781 61.554 62.300 0.060 0.000 0.827 118 V CB 1.223 33.080 31.823 0.057 0.000 1.018 118 V HN 0.195 nan 8.190 nan 0.000 0.432 119 A N 3.628 126.508 122.820 0.100 0.000 2.515 119 A HA 0.954 5.271 4.320 -0.005 0.000 0.296 119 A C -0.083 177.603 177.584 0.170 0.000 1.094 119 A CA -0.504 51.605 52.037 0.120 0.000 0.718 119 A CB 2.042 21.117 19.000 0.125 0.000 1.307 119 A HN 0.850 nan 8.150 nan 0.000 0.408 120 S N 0.169 115.951 115.700 0.138 0.000 2.616 120 S HA 0.697 5.164 4.470 -0.005 0.000 0.277 120 S C -0.311 174.342 174.600 0.088 0.000 1.234 120 S CA -0.423 57.855 58.200 0.130 0.000 1.028 120 S CB 1.138 64.394 63.200 0.093 0.000 0.988 120 S HN 1.029 nan 8.310 nan 0.000 0.522 121 I N 1.386 121.960 120.570 0.008 0.000 2.460 121 I HA 0.426 4.593 4.170 -0.005 0.000 0.298 121 I C 0.082 176.142 176.117 -0.094 0.000 0.989 121 I CA -0.119 61.084 61.300 -0.162 0.000 1.173 121 I CB 1.713 39.380 38.000 -0.556 0.000 1.338 121 I HN 0.775 nan 8.210 nan 0.000 0.456 122 S N 6.586 122.234 115.700 -0.088 0.000 2.562 122 S HA 0.352 4.818 4.470 -0.005 0.000 0.281 122 S C -0.046 174.525 174.600 -0.049 0.000 1.333 122 S CA -0.405 57.765 58.200 -0.051 0.000 1.052 122 S CB 0.137 63.313 63.200 -0.040 0.000 0.884 122 S HN 0.451 nan 8.310 nan 0.000 0.506 123 L N 4.962 126.173 121.223 -0.020 0.000 2.418 123 L HA 0.363 4.700 4.340 -0.005 0.000 0.265 123 L C -1.676 175.194 176.870 -0.001 0.000 1.143 123 L CA -1.892 52.949 54.840 0.000 0.000 0.809 123 L CB 0.355 42.423 42.059 0.015 0.000 1.124 123 L HN 0.414 nan 8.230 nan 0.000 0.456 124 P HA 0.153 nan 4.420 nan 0.000 0.274 124 P C -0.701 176.601 177.300 0.004 0.000 1.237 124 P CA -0.329 62.772 63.100 0.001 0.000 0.793 124 P CB 1.041 32.743 31.700 0.003 0.000 0.977 128 c N 1.956 120.535 118.600 -0.036 0.000 2.595 128 c HA 0.853 5.420 4.570 -0.005 0.000 0.384 128 c C 1.440 175.477 174.090 -0.087 0.000 1.289 128 c CA 0.190 56.484 56.329 -0.058 0.000 2.372 128 c CB -0.067 42.410 42.510 -0.056 0.000 2.593 128 c HN 1.141 nan 8.230 nan 0.000 0.639 129 A N 2.053 124.788 122.820 -0.142 0.000 2.293 129 A HA 0.675 4.992 4.320 -0.005 0.000 0.302 129 A C 0.366 177.846 177.584 -0.173 0.000 1.119 129 A CA -0.263 51.678 52.037 -0.161 0.000 0.823 129 A CB 0.339 19.213 19.000 -0.211 0.000 1.097 129 A HN 1.019 nan 8.150 nan 0.000 0.491 133 G N 0.418 109.171 108.800 -0.078 0.000 2.253 133 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.251 133 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.251 133 G C 0.591 175.443 174.900 -0.080 0.000 0.998 133 G CA 0.799 45.855 45.100 -0.074 0.000 0.621 133 G HN 1.837 nan 8.290 nan 0.000 0.524 134 T N 1.589 116.086 114.554 -0.095 0.000 2.867 134 T HA 0.388 4.735 4.350 -0.005 0.000 0.297 134 T C 0.406 175.055 174.700 -0.085 0.000 0.989 134 T CA 0.715 62.760 62.100 -0.091 0.000 1.159 134 T CB 1.427 70.224 68.868 -0.118 0.000 0.928 134 T HN 0.584 nan 8.240 nan 0.000 0.538 135 Q N 1.453 121.220 119.800 -0.056 0.000 2.299 135 Q HA 0.457 4.794 4.340 -0.005 0.000 0.246 135 Q C -1.044 174.939 176.000 -0.028 0.000 0.935 135 Q CA -0.426 55.355 55.803 -0.036 0.000 0.887 135 Q CB 0.499 29.234 28.738 -0.005 0.000 1.223 135 Q HN 0.811 nan 8.270 nan 0.000 0.439 136 c N 2.524 121.116 118.600 -0.013 0.000 3.171 136 c HA 0.635 5.201 4.570 -0.005 0.000 0.308 136 c C -1.321 172.786 174.090 0.027 0.000 1.334 136 c CA -1.005 55.320 56.329 -0.008 0.000 1.473 136 c CB 1.304 43.788 42.510 -0.042 0.000 1.866 136 c HN 0.874 nan 8.230 nan 0.000 0.465 137 L N 2.116 123.362 121.223 0.039 0.000 2.322 137 L HA 0.779 5.115 4.340 -0.005 0.000 0.281 137 L C -0.918 175.973 176.870 0.036 0.000 1.014 137 L CA -0.084 54.789 54.840 0.055 0.000 0.815 137 L CB 0.679 42.788 42.059 0.083 0.000 1.247 137 L HN 0.612 nan 8.230 nan 0.000 0.421 138 I N 3.995 124.571 120.570 0.010 0.000 2.474 138 I HA 0.643 4.810 4.170 -0.005 0.000 0.294 138 I C -0.400 175.690 176.117 -0.045 0.000 1.005 138 I CA -0.308 60.993 61.300 0.003 0.000 1.113 138 I CB 2.043 40.051 38.000 0.012 0.000 1.289 138 I HN 0.765 nan 8.210 nan 0.000 0.436 139 S N 3.078 118.742 115.700 -0.059 0.000 2.618 139 S HA 1.009 5.476 4.470 -0.005 0.000 0.277 139 S C -0.520 173.960 174.600 -0.201 0.000 1.138 139 S CA -0.774 57.313 58.200 -0.187 0.000 0.844 139 S CB 2.461 65.504 63.200 -0.262 0.000 1.127 139 S HN 1.119 nan 8.310 nan 0.000 0.474 140 G N -0.523 108.059 108.800 -0.362 0.000 2.313 140 G HA2 0.390 4.347 3.960 -0.005 0.000 0.296 140 G HA3 0.390 4.347 3.960 -0.005 0.000 0.296 140 G C -1.510 173.144 174.900 -0.411 0.000 1.356 140 G CA -0.795 44.121 45.100 -0.307 0.000 0.833 140 G HN 0.638 nan 8.290 nan 0.000 0.552 141 W N 1.123 122.356 121.300 -0.110 0.000 2.966 141 W HA 0.395 5.053 4.660 -0.002 0.000 0.406 141 W C 1.072 177.600 176.519 0.015 0.000 1.027 141 W CA -0.106 57.120 57.345 -0.197 0.000 1.930 141 W CB 0.882 29.980 29.460 -0.604 0.000 1.144 141 W HN 0.822 nan 8.180 nan 0.000 0.626 142 G N 1.196 110.158 108.800 0.269 0.000 2.611 142 G HA2 -0.069 3.888 3.960 -0.005 0.000 0.273 142 G HA3 -0.069 3.888 3.960 -0.005 0.000 0.273 142 G C 0.088 174.940 174.900 -0.082 0.000 1.305 142 G CA -0.385 44.893 45.100 0.297 0.000 1.010 142 G HN -0.054 nan 8.290 nan 0.000 0.509 143 N N -0.843 117.622 118.700 -0.392 0.000 2.353 143 N HA -0.025 4.712 4.740 -0.005 0.000 0.248 143 N C 1.577 176.909 175.510 -0.297 0.000 1.240 143 N CA 0.864 53.500 53.050 -0.691 0.000 0.862 143 N CB 0.904 39.118 38.487 -0.454 0.000 1.086 143 N HN 0.471 nan 8.380 nan 0.000 0.453 144 T N -0.955 113.437 114.554 -0.270 0.000 3.022 144 T HA 0.215 4.562 4.350 -0.005 0.000 0.250 144 T C 0.285 174.927 174.700 -0.097 0.000 1.060 144 T CA 0.163 62.179 62.100 -0.140 0.000 1.013 144 T CB 0.279 69.082 68.868 -0.108 0.000 0.982 144 T HN 0.206 nan 8.240 nan 0.000 0.508 145 K N 2.037 122.374 120.400 -0.105 0.000 2.182 145 K HA 0.506 4.823 4.320 -0.005 0.000 0.262 145 K C 0.847 177.425 176.600 -0.036 0.000 0.957 145 K CA -0.252 56.000 56.287 -0.057 0.000 0.842 145 K CB 1.946 34.418 32.500 -0.047 0.000 1.099 145 K HN 0.206 nan 8.250 nan 0.000 0.438 146 S N 0.189 115.880 115.700 -0.016 0.000 2.395 146 S HA -0.005 4.462 4.470 -0.005 0.000 0.225 146 S C 0.730 175.336 174.600 0.010 0.000 1.027 146 S CA 0.231 58.432 58.200 0.002 0.000 0.965 146 S CB 0.171 63.374 63.200 0.006 0.000 0.812 146 S HN 0.419 nan 8.310 nan 0.000 0.482 147 S N 1.033 116.737 115.700 0.006 0.000 2.456 147 S HA 0.696 5.163 4.470 -0.005 0.000 0.316 147 S C 0.521 175.128 174.600 0.011 0.000 1.089 147 S CA -0.110 58.098 58.200 0.013 0.000 1.101 147 S CB 1.082 64.289 63.200 0.012 0.000 0.995 147 S HN 0.907 nan 8.310 nan 0.000 0.468 148 G N 2.031 110.843 108.800 0.020 0.000 2.568 148 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.222 148 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.222 148 G C -0.323 174.593 174.900 0.026 0.000 1.321 148 G CA -0.166 44.949 45.100 0.026 0.000 0.893 148 G HN 0.997 nan 8.290 nan 0.000 0.569 149 T N -1.238 113.337 114.554 0.034 0.000 2.993 149 T HA 0.678 5.025 4.350 -0.005 0.000 0.312 149 T C -1.034 173.681 174.700 0.026 0.000 1.115 149 T CA 0.808 62.932 62.100 0.039 0.000 1.027 149 T CB 1.519 70.485 68.868 0.163 0.000 1.116 149 T HN 1.763 nan 8.240 nan 0.000 0.464 150 S N 3.025 118.664 115.700 -0.102 0.000 2.626 150 S HA 0.544 5.011 4.470 -0.005 0.000 0.275 150 S C -1.979 172.501 174.600 -0.200 0.000 1.175 150 S CA -0.482 57.698 58.200 -0.034 0.000 0.982 150 S CB 0.528 63.712 63.200 -0.028 0.000 1.093 150 S HN 0.621 nan 8.310 nan 0.000 0.472 151 Y N 4.625 124.960 120.300 0.059 0.000 2.331 151 Y HA 0.484 5.031 4.550 -0.005 0.000 0.338 151 Y C -1.615 174.330 175.900 0.075 0.000 0.992 151 Y CA -1.522 56.626 58.100 0.079 0.000 1.121 151 Y CB 1.104 39.622 38.460 0.097 0.000 1.184 151 Y HN 0.459 nan 8.280 nan 0.000 0.469 152 P HA 0.138 nan 4.420 nan 0.000 0.276 152 P C -0.375 177.046 177.300 0.202 0.000 1.252 152 P CA -0.219 62.965 63.100 0.140 0.000 0.802 152 P CB 1.734 33.482 31.700 0.079 0.000 1.035 153 D N -0.628 119.865 120.400 0.155 0.000 2.183 153 D HA 0.008 4.645 4.640 -0.005 0.000 0.205 153 D C 0.834 177.277 176.300 0.239 0.000 0.962 153 D CA 1.006 55.095 54.000 0.149 0.000 0.849 153 D CB 0.173 41.030 40.800 0.095 0.000 0.978 153 D HN 0.278 nan 8.370 nan 0.000 0.488 154 V N -0.679 119.368 119.914 0.221 0.000 2.975 154 V HA 0.448 4.565 4.120 -0.005 0.000 0.318 154 V C -0.026 176.120 176.094 0.088 0.000 1.077 154 V CA -1.302 61.141 62.300 0.237 0.000 1.000 154 V CB 1.824 33.707 31.823 0.099 0.000 1.066 154 V HN -0.117 nan 8.190 nan 0.000 0.452 155 L N 2.937 124.086 121.223 -0.123 0.000 2.410 155 L HA 0.397 4.734 4.340 -0.005 0.000 0.273 155 L C 0.197 176.794 176.870 -0.456 0.000 1.144 155 L CA 0.516 54.921 54.840 -0.724 0.000 0.863 155 L CB -0.177 41.405 42.059 -0.795 0.000 1.140 155 L HN 0.708 nan 8.230 nan 0.000 0.463 156 K N 4.299 124.412 120.400 -0.479 0.000 2.110 156 K HA 0.462 4.778 4.320 -0.005 0.000 0.263 156 K C -0.891 175.440 176.600 -0.448 0.000 0.975 156 K CA -0.392 55.668 56.287 -0.379 0.000 0.895 156 K CB 1.551 33.892 32.500 -0.266 0.000 1.060 156 K HN 0.616 nan 8.250 nan 0.000 0.448 157 c N 1.934 120.173 118.600 -0.601 0.000 2.614 157 c HA 0.711 5.278 4.570 -0.005 0.000 0.320 157 c C -0.910 172.812 174.090 -0.614 0.000 1.200 157 c CA -0.763 55.154 56.329 -0.686 0.000 1.700 157 c CB 1.172 43.080 42.510 -1.003 0.000 2.275 157 c HN 0.757 nan 8.230 nan 0.000 0.492 158 L N 2.571 123.646 121.223 -0.247 0.000 2.526 158 L HA 0.495 4.832 4.340 -0.005 0.000 0.263 158 L C -0.971 175.969 176.870 0.117 0.000 0.943 158 L CA -0.163 54.679 54.840 0.004 0.000 0.859 158 L CB 1.227 43.295 42.059 0.015 0.000 1.313 158 L HN 0.619 nan 8.230 nan 0.000 0.406 159 K N 3.518 124.057 120.400 0.231 0.000 2.227 159 K HA 0.871 5.188 4.320 -0.005 0.000 0.280 159 K C -0.916 175.855 176.600 0.284 0.000 1.041 159 K CA -0.123 56.290 56.287 0.210 0.000 0.905 159 K CB 1.479 34.105 32.500 0.209 0.000 1.068 159 K HN 0.715 nan 8.250 nan 0.000 0.470 160 A N 4.526 127.464 122.820 0.197 0.000 2.549 160 A HA 0.638 4.955 4.320 -0.005 0.000 0.297 160 A C -2.819 174.745 177.584 -0.033 0.000 1.061 160 A CA -1.542 50.604 52.037 0.181 0.000 0.690 160 A CB 1.568 20.702 19.000 0.224 0.000 1.287 160 A HN 0.469 nan 8.150 nan 0.000 0.402 161 P HA 0.528 nan 4.420 nan 0.000 0.290 161 P C -0.597 176.644 177.300 -0.099 0.000 1.275 161 P CA -0.389 62.623 63.100 -0.145 0.000 0.841 161 P CB 1.047 32.633 31.700 -0.190 0.000 1.042 162 I N 2.423 122.942 120.570 -0.086 0.000 2.648 162 I HA 0.086 4.253 4.170 -0.005 0.000 0.284 162 I C 1.013 177.110 176.117 -0.033 0.000 1.153 162 I CA -0.130 61.142 61.300 -0.047 0.000 1.426 162 I CB 0.008 37.882 38.000 -0.211 0.000 1.381 162 I HN 0.138 nan 8.210 nan 0.000 0.571 163 L N 4.693 125.939 121.223 0.037 0.000 2.431 163 L HA 0.352 4.689 4.340 -0.005 0.000 0.260 163 L C 0.715 177.600 176.870 0.026 0.000 1.098 163 L CA -0.657 54.195 54.840 0.019 0.000 0.800 163 L CB 1.241 43.326 42.059 0.043 0.000 1.210 163 L HN 0.692 nan 8.230 nan 0.000 0.465 164 S N -1.587 114.121 115.700 0.013 0.000 2.592 164 S HA 0.042 4.508 4.470 -0.005 0.000 0.271 164 S C 0.434 175.060 174.600 0.042 0.000 1.326 164 S CA -0.550 57.659 58.200 0.016 0.000 1.024 164 S CB 1.200 64.403 63.200 0.005 0.000 0.921 164 S HN 0.651 nan 8.310 nan 0.000 0.527 165 D N 1.348 121.775 120.400 0.044 0.000 2.158 165 D HA -0.128 4.509 4.640 -0.005 0.000 0.197 165 D C 2.177 178.510 176.300 0.055 0.000 0.995 165 D CA 2.045 56.081 54.000 0.060 0.000 0.846 165 D CB -0.134 40.696 40.800 0.049 0.000 0.941 165 D HN 0.715 nan 8.370 nan 0.000 0.456 166 S N -1.128 114.594 115.700 0.037 0.000 2.371 166 S HA -0.088 4.379 4.470 -0.005 0.000 0.224 166 S C 2.086 176.703 174.600 0.029 0.000 1.029 166 S CA 0.880 59.098 58.200 0.030 0.000 0.978 166 S CB -0.256 62.955 63.200 0.018 0.000 0.833 166 S HN 0.043 nan 8.310 nan 0.000 0.466 167 S N 0.794 116.510 115.700 0.026 0.000 2.383 167 S HA -0.077 4.389 4.470 -0.005 0.000 0.227 167 S C 2.126 176.744 174.600 0.031 0.000 1.026 167 S CA 0.880 59.091 58.200 0.017 0.000 0.981 167 S CB -0.831 62.375 63.200 0.011 0.000 0.818 167 S HN 0.737 nan 8.310 nan 0.000 0.472 168 c N 2.264 120.904 118.600 0.066 0.000 2.462 168 c HA -0.009 4.558 4.570 -0.005 0.000 0.278 168 c C 2.501 176.674 174.090 0.138 0.000 1.253 168 c CA 0.937 57.336 56.329 0.116 0.000 1.713 168 c CB -1.037 41.554 42.510 0.135 0.000 2.049 168 c HN 0.524 nan 8.230 nan 0.000 0.477 169 K N 0.981 121.448 120.400 0.112 0.000 2.147 169 K HA -0.108 4.209 4.320 -0.005 0.000 0.205 169 K C 2.118 178.763 176.600 0.076 0.000 1.049 169 K CA 1.832 58.186 56.287 0.112 0.000 0.936 169 K CB -0.154 32.396 32.500 0.084 0.000 0.722 169 K HN 0.731 nan 8.250 nan 0.000 0.446 170 S N 0.473 116.194 115.700 0.035 0.000 2.436 170 S HA 0.012 4.479 4.470 -0.005 0.000 0.228 170 S C 2.161 176.738 174.600 -0.038 0.000 1.014 170 S CA 0.630 58.834 58.200 0.006 0.000 0.950 170 S CB 0.035 63.233 63.200 -0.004 0.000 0.784 170 S HN 0.275 nan 8.310 nan 0.000 0.504 171 A N 0.278 123.045 122.820 -0.088 0.000 2.014 171 A HA 0.226 4.542 4.320 -0.005 0.000 0.218 171 A C 0.485 177.795 177.584 -0.458 0.000 1.163 171 A CA 0.543 52.399 52.037 -0.302 0.000 0.652 171 A CB -0.397 18.341 19.000 -0.436 0.000 0.808 171 A HN 0.599 nan 8.150 nan 0.000 0.449 172 Y N -0.069 120.259 120.300 0.046 0.000 2.477 172 Y HA 0.269 4.816 4.550 -0.006 0.000 0.340 172 Y C -2.614 173.342 175.900 0.094 0.000 0.987 172 Y CA -3.241 54.916 58.100 0.095 0.000 1.127 172 Y CB 0.473 39.018 38.460 0.142 0.000 1.139 172 Y HN 0.133 nan 8.280 nan 0.000 0.637 173 P HA 0.072 nan 4.420 nan 0.000 0.264 173 P C 1.081 178.451 177.300 0.116 0.000 1.193 173 P CA 1.639 64.806 63.100 0.111 0.000 0.763 173 P CB 1.331 33.070 31.700 0.065 0.000 0.810 174 G N 3.688 112.547 108.800 0.098 0.000 2.267 174 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.257 174 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.257 174 G C 0.816 175.765 174.900 0.082 0.000 0.998 174 G CA 0.285 45.429 45.100 0.073 0.000 0.620 174 G HN 0.555 nan 8.290 nan 0.000 0.529 175 Q N -0.325 119.561 119.800 0.145 0.000 2.282 175 Q HA 0.380 4.716 4.340 -0.005 0.000 0.206 175 Q C 0.482 176.602 176.000 0.199 0.000 0.878 175 Q CA 0.058 55.949 55.803 0.146 0.000 0.944 175 Q CB 0.768 29.650 28.738 0.239 0.000 1.100 175 Q HN 0.513 nan 8.270 nan 0.000 0.509 176 I N 2.244 122.924 120.570 0.183 0.000 2.328 176 I HA 0.170 4.337 4.170 -0.005 0.000 0.287 176 I C 0.758 176.942 176.117 0.112 0.000 1.012 176 I CA -0.131 61.271 61.300 0.170 0.000 1.195 176 I CB 0.680 38.774 38.000 0.157 0.000 1.350 176 I HN 0.036 nan 8.210 nan 0.000 0.464 177 T N 1.561 116.176 114.554 0.102 0.000 2.849 177 T HA 0.230 4.576 4.350 -0.005 0.000 0.276 177 T C 1.281 176.024 174.700 0.072 0.000 0.971 177 T CA -0.271 61.869 62.100 0.066 0.000 0.949 177 T CB 1.076 69.971 68.868 0.044 0.000 1.093 177 T HN 0.559 nan 8.240 nan 0.000 0.545 178 S N 0.184 115.913 115.700 0.048 0.000 2.547 178 S HA -0.053 4.413 4.470 -0.005 0.000 0.235 178 S C 1.007 175.643 174.600 0.061 0.000 0.980 178 S CA 0.173 58.401 58.200 0.045 0.000 0.941 178 S CB -0.616 62.591 63.200 0.011 0.000 0.763 178 S HN 0.705 nan 8.310 nan 0.000 0.532 179 N N 0.805 119.552 118.700 0.079 0.000 2.251 179 N HA 0.396 5.133 4.740 -0.005 0.000 0.217 179 N C -0.392 175.225 175.510 0.180 0.000 1.124 179 N CA 0.223 53.353 53.050 0.133 0.000 0.843 179 N CB 0.202 38.779 38.487 0.150 0.000 1.024 179 N HN 0.512 nan 8.380 nan 0.000 0.501 180 M N 0.063 119.757 119.600 0.158 0.000 2.593 180 M HA 0.504 4.981 4.480 -0.005 0.000 0.290 180 M C -1.254 175.163 176.300 0.196 0.000 1.244 180 M CA -1.040 54.327 55.300 0.111 0.000 0.857 180 M CB 2.617 35.272 32.600 0.091 0.000 1.738 180 M HN -0.031 nan 8.290 nan 0.000 0.461 181 F N -1.085 118.919 119.950 0.090 0.000 2.711 181 F HA 0.787 5.311 4.527 -0.005 0.000 0.313 181 F C -1.864 174.000 175.800 0.107 0.000 1.141 181 F CA -1.572 56.477 58.000 0.082 0.000 0.941 181 F CB 0.947 39.991 39.000 0.074 0.000 1.349 181 F HN 0.489 nan 8.300 nan 0.000 0.464 182 c N 2.871 121.679 118.600 0.347 0.000 2.271 182 c HA 0.887 5.454 4.570 -0.005 0.000 0.323 182 c C 0.204 174.505 174.090 0.352 0.000 1.245 182 c CA -0.310 56.169 56.329 0.250 0.000 1.548 182 c CB -0.311 42.295 42.510 0.160 0.000 2.214 182 c HN 0.972 nan 8.230 nan 0.000 0.477 183 A N 4.152 127.203 122.820 0.384 0.000 2.304 183 A HA 0.880 5.197 4.320 -0.005 0.000 0.323 183 A C -1.256 176.441 177.584 0.189 0.000 1.195 183 A CA -0.256 51.928 52.037 0.245 0.000 0.826 183 A CB 0.313 19.384 19.000 0.119 0.000 1.184 183 A HN 1.292 nan 8.150 nan 0.000 0.496 184 Y N 0.263 120.596 120.300 0.054 0.000 2.913 184 Y HA -0.112 4.432 4.550 -0.009 0.000 0.032 184 Y C 0.051 175.968 175.900 0.028 0.000 2.376 184 Y CA -0.630 57.492 58.100 0.037 0.000 1.163 184 Y CB -2.137 36.342 38.460 0.032 0.000 1.882 184 Y HN 0.505 nan 8.280 nan 0.000 0.276 185 L N 1.627 122.917 121.223 0.112 0.000 2.465 185 L HA -0.088 4.248 4.340 -0.005 0.000 0.224 185 L C 2.047 178.952 176.870 0.059 0.000 1.145 185 L CA 1.325 56.200 54.840 0.058 0.000 0.834 185 L CB 0.003 42.075 42.059 0.022 0.000 0.944 185 L HN 0.710 nan 8.230 nan 0.000 0.451 186 E N 0.546 120.805 120.200 0.098 0.000 2.216 186 E HA 0.018 4.365 4.350 -0.005 0.000 0.192 186 E C 0.979 177.612 176.600 0.054 0.000 0.988 186 E CA 0.808 57.251 56.400 0.072 0.000 0.834 186 E CB -0.089 29.662 29.700 0.085 0.000 0.772 186 E HN 0.268 nan 8.360 nan 0.000 0.479 187 G N 2.381 111.225 108.800 0.074 0.000 3.405 187 G HA2 -0.208 3.748 3.960 -0.005 0.000 0.676 187 G HA3 -0.208 3.748 3.960 -0.005 0.000 0.676 187 G C -0.700 174.214 174.900 0.023 0.000 1.039 187 G CA -0.208 44.921 45.100 0.048 0.000 0.855 187 G HN 0.152 nan 8.290 nan 0.000 0.443 188 K N 0.507 120.873 120.400 -0.055 0.000 6.744 188 K HA -0.057 4.259 4.320 -0.005 0.000 0.720 188 K C -0.361 176.266 176.600 0.046 0.000 2.325 188 K CA 1.611 57.851 56.287 -0.079 0.000 1.691 188 K CB -0.163 32.139 32.500 -0.331 0.000 1.863 188 K HN 1.057 nan 8.250 nan 0.000 0.302 189 D N 0.184 120.615 120.400 0.052 0.000 2.710 189 D HA 0.294 4.930 4.640 -0.005 0.000 0.276 189 D C -0.923 175.427 176.300 0.083 0.000 1.267 189 D CA 0.023 54.084 54.000 0.103 0.000 0.772 189 D CB 1.338 42.190 40.800 0.087 0.000 1.299 189 D HN 0.318 nan 8.370 nan 0.000 0.421 190 S N -0.267 115.505 115.700 0.120 0.000 2.669 190 S HA 0.752 5.219 4.470 -0.005 0.000 0.270 190 S C 0.083 174.716 174.600 0.055 0.000 1.225 190 S CA -0.529 57.726 58.200 0.093 0.000 0.991 190 S CB 1.454 64.747 63.200 0.155 0.000 0.987 190 S HN 0.709 nan 8.310 nan 0.000 0.552 191 c N -0.198 118.436 118.600 0.056 0.000 3.292 191 c HA 0.478 5.045 4.570 -0.005 0.000 0.369 191 c C -1.298 172.854 174.090 0.104 0.000 1.664 191 c CA -0.701 55.662 56.329 0.056 0.000 1.204 191 c CB 0.728 43.249 42.510 0.017 0.000 1.978 191 c HN 1.045 nan 8.230 nan 0.000 0.435 192 Q N 1.010 120.890 119.800 0.132 0.000 2.283 192 Q HA 0.391 4.728 4.340 -0.005 0.000 0.301 192 Q C 1.024 177.205 176.000 0.301 0.000 1.063 192 Q CA 1.400 57.328 55.803 0.207 0.000 0.952 192 Q CB -0.045 28.836 28.738 0.238 0.000 1.166 192 Q HN 1.534 nan 8.270 nan 0.000 0.381 193 G N 2.289 111.271 108.800 0.303 0.000 2.217 193 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.246 193 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.246 193 G C 0.451 175.590 174.900 0.399 0.000 0.990 193 G CA 0.215 45.550 45.100 0.393 0.000 0.627 193 G HN 0.669 nan 8.290 nan 0.000 0.522 194 D N 0.493 121.055 120.400 0.270 0.000 2.305 194 D HA 0.143 4.780 4.640 -0.005 0.000 0.206 194 D C 1.918 178.326 176.300 0.179 0.000 0.974 194 D CA 1.060 55.187 54.000 0.211 0.000 0.871 194 D CB 0.230 41.114 40.800 0.139 0.000 0.947 194 D HN 0.633 nan 8.370 nan 0.000 0.516 195 S N -1.108 114.690 115.700 0.163 0.000 2.600 195 S HA 0.380 4.847 4.470 -0.005 0.000 0.265 195 S C 1.430 176.103 174.600 0.122 0.000 1.325 195 S CA 0.666 58.952 58.200 0.143 0.000 1.002 195 S CB 1.659 64.954 63.200 0.158 0.000 0.921 195 S HN 0.351 nan 8.310 nan 0.000 0.554 196 G N 1.264 110.134 108.800 0.117 0.000 2.320 196 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.242 196 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.242 196 G C 0.675 175.644 174.900 0.115 0.000 1.033 196 G CA 0.310 45.467 45.100 0.094 0.000 0.620 196 G HN 1.450 nan 8.290 nan 0.000 0.517 197 G N 1.029 109.912 108.800 0.138 0.000 2.588 197 G HA2 0.637 4.594 3.960 -0.005 0.000 0.281 197 G HA3 0.637 4.594 3.960 -0.005 0.000 0.281 197 G C -2.161 172.830 174.900 0.153 0.000 1.236 197 G CA -0.263 44.925 45.100 0.146 0.000 0.969 197 G HN 0.410 nan 8.290 nan 0.000 0.504 198 P HA 0.388 nan 4.420 nan 0.000 0.286 198 P C -0.953 176.414 177.300 0.111 0.000 1.261 198 P CA -0.497 62.696 63.100 0.156 0.000 0.821 198 P CB 2.070 33.919 31.700 0.249 0.000 1.013 199 V N 3.374 123.332 119.914 0.073 0.000 2.380 199 V HA 0.204 4.321 4.120 -0.005 0.000 0.286 199 V C 0.096 176.203 176.094 0.021 0.000 1.015 199 V CA -0.647 61.661 62.300 0.013 0.000 0.834 199 V CB 1.823 33.615 31.823 -0.051 0.000 1.009 199 V HN 0.269 nan 8.190 nan 0.000 0.428 200 V N 4.174 124.096 119.914 0.013 0.000 2.398 200 V HA 0.482 4.599 4.120 -0.005 0.000 0.286 200 V C -0.212 175.870 176.094 -0.020 0.000 1.026 200 V CA -0.303 61.980 62.300 -0.029 0.000 0.868 200 V CB 1.662 33.462 31.823 -0.039 0.000 0.982 200 V HN 0.970 nan 8.190 nan 0.000 0.443 201 c N 2.753 121.327 118.600 -0.044 0.000 2.364 201 c HA 0.516 5.083 4.570 -0.005 0.000 0.324 201 c C 0.838 174.902 174.090 -0.043 0.000 1.234 201 c CA -0.871 55.431 56.329 -0.046 0.000 1.417 201 c CB 0.527 42.990 42.510 -0.079 0.000 2.101 201 c HN 1.017 nan 8.230 nan 0.000 0.466 202 S N 1.311 116.995 115.700 -0.027 0.000 3.559 202 S HA -0.120 4.347 4.470 -0.005 0.000 0.369 202 S C 1.234 175.818 174.600 -0.026 0.000 0.987 202 S CA 1.498 59.684 58.200 -0.022 0.000 1.187 202 S CB -1.562 61.620 63.200 -0.030 0.000 0.914 202 S HN 2.477 nan 8.310 nan 0.000 0.480 203 G N -0.781 108.002 108.800 -0.027 0.000 2.155 203 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.257 203 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.257 203 G C 0.057 174.909 174.900 -0.081 0.000 0.983 203 G CA 0.968 46.042 45.100 -0.043 0.000 0.676 203 G HN 0.595 nan 8.290 nan 0.000 0.528 210 Q N 2.120 121.941 119.800 0.034 0.000 2.391 210 Q HA 0.492 4.829 4.340 -0.005 0.000 0.211 210 Q C 0.630 176.791 176.000 0.269 0.000 0.908 210 Q CA 0.852 56.706 55.803 0.085 0.000 0.920 210 Q CB 1.656 30.377 28.738 -0.029 0.000 1.056 210 Q HN 0.771 nan 8.270 nan 0.000 0.523 211 G N 0.036 109.000 108.800 0.272 0.000 2.690 211 G HA2 0.659 4.616 3.960 -0.005 0.000 0.291 211 G HA3 0.659 4.616 3.960 -0.005 0.000 0.291 211 G C -1.338 173.673 174.900 0.185 0.000 1.403 211 G CA -0.587 44.705 45.100 0.319 0.000 0.864 211 G HN 0.012 nan 8.290 nan 0.000 0.480 212 I N 0.726 121.401 120.570 0.176 0.000 2.465 212 I HA 0.260 4.427 4.170 -0.005 0.000 0.291 212 I C -0.004 176.254 176.117 0.235 0.000 1.014 212 I CA -1.075 60.322 61.300 0.163 0.000 1.093 212 I CB 2.313 40.373 38.000 0.100 0.000 1.267 212 I HN 0.111 nan 8.210 nan 0.000 0.431 213 V N 5.267 125.340 119.914 0.266 0.000 2.493 213 V HA -0.028 4.089 4.120 -0.005 0.000 0.292 213 V C 0.842 176.961 176.094 0.042 0.000 1.016 213 V CA 0.781 63.216 62.300 0.226 0.000 1.097 213 V CB 0.782 32.735 31.823 0.218 0.000 0.947 213 V HN 0.975 nan 8.190 nan 0.000 0.479 214 S N 5.144 120.750 115.700 -0.156 0.000 3.066 214 S HA 0.338 4.805 4.470 -0.005 0.000 0.235 214 S C -0.036 174.617 174.600 0.088 0.000 0.995 214 S CA 0.004 58.210 58.200 0.010 0.000 0.835 214 S CB 0.544 63.780 63.200 0.060 0.000 0.814 214 S HN 0.871 nan 8.310 nan 0.000 0.594 215 W N -0.001 121.133 121.300 -0.277 0.000 2.959 215 W HA 0.649 5.307 4.660 -0.003 0.000 0.358 215 W C -0.461 175.893 176.519 -0.275 0.000 1.228 215 W CA -0.464 56.750 57.345 -0.217 0.000 1.183 215 W CB 0.304 29.640 29.460 -0.207 0.000 1.467 215 W HN 0.582 nan 8.180 nan 0.000 0.578 216 G N 0.177 108.957 108.800 -0.033 0.000 2.349 216 G HA2 0.416 4.373 3.960 -0.005 0.000 0.294 216 G HA3 0.416 4.373 3.960 -0.005 0.000 0.294 216 G C -1.992 173.012 174.900 0.174 0.000 1.380 216 G CA -0.493 44.496 45.100 -0.185 0.000 0.811 216 G HN 0.589 nan 8.290 nan 0.000 0.519 220 c N -0.160 118.473 118.600 0.056 0.000 3.166 220 c HA 0.802 5.369 4.570 -0.005 0.000 0.277 220 c C -0.567 173.545 174.090 0.037 0.000 0.984 220 c CA -0.458 55.898 56.329 0.045 0.000 1.142 220 c CB -0.086 42.444 42.510 0.033 0.000 1.721 220 c HN 0.875 nan 8.230 nan 0.000 0.628 221 Q N 1.144 120.968 119.800 0.039 0.000 3.017 221 Q HA 0.149 4.486 4.340 -0.005 0.000 0.202 221 Q C -0.962 175.053 176.000 0.025 0.000 1.020 221 Q CA -0.151 55.671 55.803 0.032 0.000 1.058 221 Q CB 0.703 29.464 28.738 0.039 0.000 2.095 221 Q HN 0.613 nan 8.270 nan 0.000 0.536 222 K N 1.922 122.332 120.400 0.017 0.000 2.489 222 K HA 0.088 4.405 4.320 -0.005 0.000 0.278 222 K C -0.215 176.377 176.600 -0.013 0.000 1.000 222 K CA 0.968 57.261 56.287 0.010 0.000 1.012 222 K CB 0.079 32.583 32.500 0.007 0.000 0.903 222 K HN 0.766 nan 8.250 nan 0.000 0.485 223 N N 1.404 120.092 118.700 -0.019 0.000 2.690 223 N HA -0.181 4.556 4.740 -0.005 0.000 0.249 223 N C -1.223 174.205 175.510 -0.136 0.000 1.125 223 N CA 1.094 54.107 53.050 -0.063 0.000 0.794 223 N CB -0.250 38.196 38.487 -0.068 0.000 1.152 223 N HN 0.455 nan 8.380 nan 0.000 0.571 224 K N 0.013 120.356 120.400 -0.095 0.000 2.679 224 K HA 0.297 4.614 4.320 -0.005 0.000 0.188 224 K C -2.486 174.137 176.600 0.040 0.000 1.055 224 K CA -1.409 54.803 56.287 -0.125 0.000 1.006 224 K CB 1.246 33.737 32.500 -0.015 0.000 1.317 224 K HN 0.146 nan 8.250 nan 0.000 0.584 225 P HA 0.070 nan 4.420 nan 0.000 0.274 225 P C 0.375 177.728 177.300 0.088 0.000 1.256 225 P CA -0.238 62.929 63.100 0.111 0.000 0.795 225 P CB 0.815 32.578 31.700 0.105 0.000 1.038 226 G N -0.174 108.650 108.800 0.040 0.000 2.442 226 G HA2 0.420 4.377 3.960 -0.005 0.000 0.249 226 G HA3 0.420 4.377 3.960 -0.005 0.000 0.249 226 G C -0.480 174.108 174.900 -0.520 0.000 1.263 226 G CA -0.389 44.563 45.100 -0.246 0.000 0.846 226 G HN 0.328 nan 8.290 nan 0.000 0.555 227 V N 2.132 121.423 119.914 -1.038 0.000 2.435 227 V HA 0.472 4.589 4.120 -0.005 0.000 0.290 227 V C -0.890 174.489 176.094 -1.192 0.000 1.030 227 V CA -0.696 60.950 62.300 -1.089 0.000 0.881 227 V CB 0.835 31.625 31.823 -1.722 0.000 0.983 227 V HN 0.630 nan 8.190 nan 0.000 0.445 228 Y N 0.634 120.545 120.300 -0.647 0.000 2.462 228 Y HA 0.472 5.020 4.550 -0.003 0.000 0.346 228 Y C 0.800 176.402 175.900 -0.496 0.000 0.976 228 Y CA -0.858 56.857 58.100 -0.641 0.000 1.044 228 Y CB 1.912 39.741 38.460 -1.052 0.000 1.230 228 Y HN 0.575 nan 8.280 nan 0.000 0.455 229 T N 2.738 117.250 114.554 -0.070 0.000 2.902 229 T HA 0.029 4.376 4.350 -0.005 0.000 0.301 229 T C 0.003 174.804 174.700 0.167 0.000 1.012 229 T CA -0.328 61.800 62.100 0.046 0.000 1.151 229 T CB 0.138 69.021 68.868 0.025 0.000 0.946 229 T HN 0.394 nan 8.240 nan 0.000 0.542 230 K N 3.639 124.233 120.400 0.323 0.000 2.250 230 K HA 0.239 4.556 4.320 -0.005 0.000 0.285 230 K C 0.880 177.743 176.600 0.438 0.000 1.097 230 K CA -0.379 56.192 56.287 0.472 0.000 0.913 230 K CB 0.104 32.850 32.500 0.410 0.000 1.179 230 K HN 0.380 nan 8.250 nan 0.000 0.462 231 V N 3.829 123.973 119.914 0.383 0.000 2.626 231 V HA -0.288 3.829 4.120 -0.005 0.000 0.252 231 V C 2.263 178.533 176.094 0.294 0.000 1.067 231 V CA 1.639 64.158 62.300 0.364 0.000 1.081 231 V CB -0.880 31.082 31.823 0.232 0.000 0.686 231 V HN 1.023 nan 8.190 nan 0.000 0.468 232 c N 0.321 119.026 118.600 0.174 0.000 2.419 232 c HA -0.076 4.491 4.570 -0.005 0.000 0.281 232 c C 2.272 176.381 174.090 0.032 0.000 1.336 232 c CA 0.596 56.976 56.329 0.085 0.000 1.770 232 c CB -1.611 40.922 42.510 0.038 0.000 1.929 232 c HN 0.548 nan 8.230 nan 0.000 0.509 233 N N 0.121 118.804 118.700 -0.027 0.000 2.512 233 N HA 0.024 4.761 4.740 -0.005 0.000 0.183 233 N C 0.642 175.895 175.510 -0.428 0.000 1.073 233 N CA 0.991 53.881 53.050 -0.267 0.000 0.911 233 N CB -0.385 37.821 38.487 -0.469 0.000 0.964 233 N HN 0.778 nan 8.380 nan 0.000 0.447 234 Y N -1.397 118.968 120.300 0.108 0.000 2.557 234 Y HA 0.271 4.818 4.550 -0.006 0.000 0.247 234 Y C 1.684 177.726 175.900 0.237 0.000 1.164 234 Y CA -0.281 57.935 58.100 0.193 0.000 1.218 234 Y CB 0.288 38.870 38.460 0.203 0.000 1.210 234 Y HN -0.191 nan 8.280 nan 0.000 0.529 235 V N -0.915 119.138 119.914 0.232 0.000 2.358 235 V HA -0.249 3.867 4.120 -0.005 0.000 0.246 235 V C 2.041 178.214 176.094 0.131 0.000 1.047 235 V CA 2.390 64.787 62.300 0.160 0.000 1.035 235 V CB -0.615 31.261 31.823 0.088 0.000 0.658 235 V HN 0.345 nan 8.190 nan 0.000 0.452 236 S N -1.199 114.576 115.700 0.126 0.000 2.382 236 S HA -0.250 4.217 4.470 -0.005 0.000 0.228 236 S C 1.507 176.182 174.600 0.126 0.000 1.027 236 S CA 1.802 60.059 58.200 0.094 0.000 0.991 236 S CB -0.469 62.781 63.200 0.084 0.000 0.823 236 S HN 0.799 nan 8.310 nan 0.000 0.469 237 W N 2.182 123.516 121.300 0.056 0.000 2.379 237 W HA 0.008 4.665 4.660 -0.006 0.000 0.307 237 W C 1.651 178.182 176.519 0.019 0.000 1.200 237 W CA 0.820 58.206 57.345 0.068 0.000 1.297 237 W CB -0.469 29.110 29.460 0.198 0.000 1.140 237 W HN 0.165 nan 8.180 nan 0.000 0.507 238 I N 1.019 121.631 120.570 0.070 0.000 2.179 238 I HA -0.342 3.825 4.170 -0.005 0.000 0.242 238 I C 2.382 178.280 176.117 -0.366 0.000 1.088 238 I CA 1.810 62.953 61.300 -0.261 0.000 1.357 238 I CB -0.538 37.459 38.000 -0.004 0.000 1.051 238 I HN -0.061 nan 8.210 nan 0.000 0.409 239 K N 0.182 120.464 120.400 -0.197 0.000 2.097 239 K HA -0.172 4.145 4.320 -0.005 0.000 0.205 239 K C 2.166 178.627 176.600 -0.233 0.000 1.050 239 K CA 1.187 57.351 56.287 -0.204 0.000 0.938 239 K CB -0.118 32.320 32.500 -0.104 0.000 0.718 239 K HN 0.384 nan 8.250 nan 0.000 0.442 240 Q N -0.151 119.524 119.800 -0.208 0.000 2.119 240 Q HA -0.103 4.234 4.340 -0.005 0.000 0.201 240 Q C 1.967 177.787 176.000 -0.301 0.000 0.972 240 Q CA 1.626 57.312 55.803 -0.195 0.000 0.847 240 Q CB -0.032 28.634 28.738 -0.121 0.000 0.903 240 Q HN 0.274 nan 8.270 nan 0.000 0.433 241 T N 1.172 115.414 114.554 -0.520 0.000 2.777 241 T HA -0.050 4.297 4.350 -0.005 0.000 0.266 241 T C 1.864 176.254 174.700 -0.517 0.000 1.040 241 T CA 0.749 62.497 62.100 -0.587 0.000 1.141 241 T CB -0.077 68.152 68.868 -1.064 0.000 0.868 241 T HN 0.190 nan 8.240 nan 0.000 0.444 242 I N 1.310 121.470 120.570 -0.684 0.000 2.252 242 I HA -0.142 4.025 4.170 -0.005 0.000 0.245 242 I C 2.830 178.770 176.117 -0.296 0.000 1.102 242 I CA 0.999 61.836 61.300 -0.771 0.000 1.385 242 I CB -0.383 37.057 38.000 -0.932 0.000 1.064 242 I HN 0.191 nan 8.210 nan 0.000 0.414 243 A N 0.285 122.971 122.820 -0.224 0.000 2.067 243 A HA -0.134 4.183 4.320 -0.005 0.000 0.219 243 A C 2.198 179.747 177.584 -0.058 0.000 1.158 243 A CA 1.750 53.723 52.037 -0.106 0.000 0.661 243 A CB -0.441 18.501 19.000 -0.097 0.000 0.801 243 A HN 0.523 nan 8.150 nan 0.000 0.452 244 S N -1.153 114.503 115.700 -0.073 0.000 2.540 244 S HA 0.219 4.686 4.470 -0.005 0.000 0.218 244 S C 0.477 175.094 174.600 0.028 0.000 0.977 244 S CA -0.652 57.533 58.200 -0.025 0.000 0.918 244 S CB 0.014 63.188 63.200 -0.044 0.000 0.806 244 S HN 0.493 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.756 118.700 0.094 0.000 1.763 245 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 245 N CA 0.000 53.169 53.050 0.199 0.000 0.885 245 N CB 0.000 38.692 38.487 0.341 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667