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 3m35_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFCGGS LINSQWVVSA AHCYKSGIQR DATA SEQUENCE LXXGEDNINV 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 0.000 176.109 176.117 -0.014 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 17 V N 4.112 124.031 119.914 0.009 0.000 2.394 17 V HA 0.691 4.811 4.120 -0.000 0.000 0.282 17 V C 1.113 177.216 176.094 0.015 0.000 1.031 17 V CA 0.487 62.790 62.300 0.006 0.000 0.881 17 V CB 1.354 33.185 31.823 0.013 0.000 0.982 17 V HN 1.145 nan 8.190 nan 0.000 0.451 18 G N 3.679 112.482 108.800 0.004 0.000 2.176 18 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.252 18 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.252 18 G C 0.441 175.357 174.900 0.028 0.000 1.024 18 G CA 0.265 45.368 45.100 0.005 0.000 0.755 18 G HN 1.289 nan 8.290 nan 0.000 0.507 19 G N -0.844 107.971 108.800 0.024 0.000 2.702 19 G HA2 0.902 4.862 3.960 -0.000 0.000 0.254 19 G HA3 0.902 4.862 3.960 -0.000 0.000 0.254 19 G C -0.375 174.583 174.900 0.097 0.000 1.380 19 G CA -0.429 44.695 45.100 0.040 0.000 1.042 19 G HN 1.261 nan 8.290 nan 0.000 0.557 20 Y N -3.073 117.210 120.300 -0.029 0.000 2.609 20 Y HA 0.685 5.235 4.550 -0.000 0.000 0.342 20 Y C -0.147 175.726 175.900 -0.044 0.000 1.058 20 Y CA -1.446 56.636 58.100 -0.031 0.000 1.055 20 Y CB 0.632 39.077 38.460 -0.025 0.000 1.292 20 Y HN 0.381 nan 8.280 nan 0.000 0.476 21 T N 1.977 116.576 114.554 0.075 0.000 2.751 21 T HA 0.076 4.426 4.350 -0.000 0.000 0.290 21 T C 0.941 175.648 174.700 0.011 0.000 0.919 21 T CA -0.206 61.885 62.100 -0.015 0.000 1.136 21 T CB -0.131 68.758 68.868 0.034 0.000 0.875 21 T HN 0.919 nan 8.240 nan 0.000 0.532 22 c N 2.786 121.287 118.600 -0.165 0.000 2.376 22 c HA 0.227 4.797 4.570 -0.000 0.000 0.275 22 c C 1.721 175.820 174.090 0.015 0.000 1.200 22 c CA 0.662 56.923 56.329 -0.113 0.000 1.756 22 c CB -1.655 40.730 42.510 -0.209 0.000 2.050 22 c HN 1.234 nan 8.230 nan 0.000 0.460 23 G N -1.140 107.654 108.800 -0.010 0.000 2.841 23 G HA2 0.466 4.426 3.960 -0.000 0.000 0.684 23 G HA3 0.466 4.426 3.960 -0.000 0.000 0.684 23 G C -0.486 174.413 174.900 -0.002 0.000 1.273 23 G CA -0.413 44.695 45.100 0.015 0.000 0.811 23 G HN 1.220 nan 8.290 nan 0.000 0.631 24 A N 2.489 125.317 122.820 0.014 0.000 2.572 24 A HA 0.395 4.715 4.320 -0.000 0.000 0.256 24 A C 1.535 179.125 177.584 0.009 0.000 1.041 24 A CA 1.311 53.361 52.037 0.020 0.000 0.790 24 A CB -0.311 18.706 19.000 0.029 0.000 0.947 24 A HN 2.049 nan 8.150 nan 0.000 0.518 25 N N 1.036 119.739 118.700 0.005 0.000 2.741 25 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 25 N C 0.851 176.341 175.510 -0.033 0.000 1.115 25 N CA 1.627 54.672 53.050 -0.009 0.000 0.724 25 N CB -1.894 36.598 38.487 0.009 0.000 1.090 25 N HN 1.109 nan 8.380 nan 0.000 0.558 26 T N -3.920 110.605 114.554 -0.048 0.000 3.113 26 T HA 0.230 4.580 4.350 -0.000 0.000 0.256 26 T C 0.776 175.419 174.700 -0.094 0.000 1.131 26 T CA 0.355 62.430 62.100 -0.042 0.000 1.074 26 T CB 0.406 69.266 68.868 -0.014 0.000 0.944 26 T HN 0.044 nan 8.240 nan 0.000 0.516 27 V N 3.648 123.444 119.914 -0.197 0.000 2.313 27 V HA 0.294 4.414 4.120 -0.000 0.000 0.262 27 V C -1.544 174.260 176.094 -0.482 0.000 1.011 27 V CA -1.689 60.345 62.300 -0.444 0.000 0.858 27 V CB 1.221 32.742 31.823 -0.503 0.000 1.104 27 V HN 0.160 nan 8.190 nan 0.000 0.456 28 P HA -0.165 nan 4.420 nan 0.000 0.221 28 P C 0.991 178.250 177.300 -0.069 0.000 1.145 28 P CA 1.394 64.428 63.100 -0.110 0.000 0.795 28 P CB 0.085 31.795 31.700 0.017 0.000 0.775 29 Y N -1.443 118.883 120.300 0.044 0.000 2.482 29 Y HA 0.406 4.956 4.550 0.000 0.000 0.270 29 Y C 1.189 177.128 175.900 0.065 0.000 1.152 29 Y CA -1.051 57.081 58.100 0.053 0.000 1.292 29 Y CB -1.169 37.318 38.460 0.045 0.000 1.070 29 Y HN -0.148 nan 8.280 nan 0.000 0.528 30 Q N 2.906 122.563 119.800 -0.237 0.000 2.297 30 Q HA 0.405 4.745 4.340 -0.000 0.000 0.267 30 Q C -0.428 175.657 176.000 0.141 0.000 1.006 30 Q CA -0.434 55.343 55.803 -0.042 0.000 0.896 30 Q CB 1.170 29.782 28.738 -0.209 0.000 1.186 30 Q HN 0.360 nan 8.270 nan 0.000 0.392 31 V N 0.929 120.964 119.914 0.202 0.000 3.019 31 V HA 0.854 4.974 4.120 -0.000 0.000 0.317 31 V C -0.690 175.554 176.094 0.251 0.000 1.094 31 V CA -0.730 61.685 62.300 0.191 0.000 1.000 31 V CB 2.052 33.935 31.823 0.100 0.000 1.060 31 V HN 0.720 nan 8.190 nan 0.000 0.443 32 S N 2.698 118.445 115.700 0.079 0.000 2.478 32 S HA 0.672 5.141 4.470 -0.000 0.000 0.312 32 S C -0.738 173.725 174.600 -0.229 0.000 1.094 32 S CA -0.738 57.443 58.200 -0.031 0.000 1.081 32 S CB 0.604 63.588 63.200 -0.359 0.000 1.007 32 S HN 0.797 nan 8.310 nan 0.000 0.475 33 L N 4.833 125.780 121.223 -0.460 0.000 2.281 33 L HA 0.475 4.815 4.340 -0.000 0.000 0.285 33 L C 0.403 176.788 176.870 -0.807 0.000 1.074 33 L CA -0.540 53.889 54.840 -0.685 0.000 0.817 33 L CB 0.862 42.304 42.059 -1.028 0.000 1.168 33 L HN 0.704 nan 8.230 nan 0.000 0.434 38 G N 0.590 109.287 108.800 -0.171 0.000 2.176 38 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.232 38 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.232 38 G C -0.162 174.827 174.900 0.149 0.000 0.986 38 G CA 0.718 45.827 45.100 0.014 0.000 0.643 38 G HN 2.133 nan 8.290 nan 0.000 0.522 39 Y N -2.845 117.426 120.300 -0.049 0.000 2.732 39 Y HA 0.668 5.217 4.550 -0.000 0.000 0.342 39 Y C -0.603 175.297 175.900 -0.000 0.000 1.203 39 Y CA -1.445 56.629 58.100 -0.043 0.000 1.092 39 Y CB 0.094 38.526 38.460 -0.046 0.000 1.345 39 Y HN 0.464 nan 8.280 nan 0.000 0.458 40 H N 2.410 121.443 119.070 -0.062 0.000 2.767 40 H HA 0.391 4.946 4.556 -0.000 0.000 0.316 40 H C -0.097 175.238 175.328 0.011 0.000 1.059 40 H CA 0.077 56.019 56.048 -0.178 0.000 1.461 40 H CB 0.575 30.201 29.762 -0.226 0.000 1.475 40 H HN 0.646 nan 8.280 nan 0.000 0.531 41 F N 1.072 120.596 119.950 -0.711 0.000 2.789 41 F HA 0.446 4.973 4.527 -0.000 0.000 0.320 41 F C -0.427 175.134 175.800 -0.398 0.000 1.079 41 F CA -0.705 57.069 58.000 -0.376 0.000 1.205 41 F CB 0.028 38.879 39.000 -0.248 0.000 1.046 41 F HN 0.437 nan 8.300 nan 0.000 0.586 42 C N 0.465 119.043 119.300 -1.204 0.000 3.312 42 C HA 0.766 5.226 4.460 -0.000 0.000 0.332 42 C C 0.591 175.326 174.990 -0.426 0.000 1.340 42 C CA -0.573 58.074 59.018 -0.619 0.000 1.265 42 C CB 1.180 28.634 27.740 -0.476 0.000 1.563 42 C HN 0.690 nan 8.230 nan 0.000 0.471 43 G N -0.211 108.566 108.800 -0.037 0.000 2.613 43 G HA2 0.847 4.807 3.960 -0.000 0.000 0.303 43 G HA3 0.847 4.807 3.960 -0.000 0.000 0.303 43 G C -0.319 174.605 174.900 0.039 0.000 1.312 43 G CA 0.147 45.330 45.100 0.138 0.000 1.036 43 G HN 1.465 nan 8.290 nan 0.000 0.513 44 G N -1.897 106.964 108.800 0.101 0.000 2.495 44 G HA2 0.524 4.483 3.960 -0.000 0.000 0.294 44 G HA3 0.524 4.483 3.960 -0.000 0.000 0.294 44 G C -1.444 173.543 174.900 0.144 0.000 1.397 44 G CA -0.279 44.873 45.100 0.086 0.000 0.790 44 G HN 0.894 nan 8.290 nan 0.000 0.486 45 S N -0.687 115.103 115.700 0.150 0.000 2.557 45 S HA 0.531 5.001 4.470 -0.000 0.000 0.291 45 S C -0.941 173.764 174.600 0.175 0.000 1.116 45 S CA -0.486 57.836 58.200 0.203 0.000 0.992 45 S CB 1.721 65.030 63.200 0.181 0.000 1.028 45 S HN 0.749 nan 8.310 nan 0.000 0.484 46 L N 5.003 126.345 121.223 0.198 0.000 2.313 46 L HA 0.467 4.807 4.340 -0.000 0.000 0.282 46 L C 0.641 177.601 176.870 0.150 0.000 1.092 46 L CA 0.150 55.089 54.840 0.166 0.000 0.831 46 L CB 0.166 42.319 42.059 0.157 0.000 1.159 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 I N 1.094 121.750 120.570 0.143 0.000 3.941 47 I HA 0.407 4.576 4.170 -0.000 0.000 0.321 47 I C -0.099 176.080 176.117 0.103 0.000 1.284 47 I CA -0.134 61.228 61.300 0.104 0.000 1.226 47 I CB -0.110 37.942 38.000 0.087 0.000 1.045 47 I HN 0.699 nan 8.210 nan 0.000 0.420 48 N N -0.476 118.309 118.700 0.142 0.000 3.261 48 N HA 0.084 4.824 4.740 -0.000 0.000 0.248 48 N C 0.443 176.036 175.510 0.138 0.000 1.498 48 N CA -0.088 53.041 53.050 0.131 0.000 0.884 48 N CB 0.582 39.152 38.487 0.138 0.000 1.428 48 N HN -0.094 nan 8.380 nan 0.000 0.517 49 S N -1.425 114.341 115.700 0.111 0.000 2.440 49 S HA -0.198 4.272 4.470 -0.000 0.000 0.238 49 S C 0.798 175.434 174.600 0.060 0.000 1.010 49 S CA 1.314 59.562 58.200 0.080 0.000 0.972 49 S CB -0.460 62.777 63.200 0.061 0.000 0.774 49 S HN 0.638 nan 8.310 nan 0.000 0.501 50 Q N -1.288 118.567 119.800 0.091 0.000 2.140 50 Q HA 0.274 4.614 4.340 -0.000 0.000 0.227 50 Q C -1.327 174.533 176.000 -0.235 0.000 0.798 50 Q CA -0.270 55.492 55.803 -0.068 0.000 0.987 50 Q CB 0.761 29.430 28.738 -0.114 0.000 1.161 50 Q HN 0.622 nan 8.270 nan 0.000 0.480 51 W N 0.237 121.545 121.300 0.013 0.000 2.785 51 W HA 0.546 5.206 4.660 0.000 0.000 0.333 51 W C -0.727 175.807 176.519 0.026 0.000 1.062 51 W CA -0.589 56.763 57.345 0.011 0.000 1.233 51 W CB 1.432 30.890 29.460 -0.004 0.000 1.413 51 W HN -0.352 nan 8.180 nan 0.000 0.489 52 V N 3.738 123.805 119.914 0.255 0.000 2.680 52 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 52 V C -0.399 175.815 176.094 0.200 0.000 1.052 52 V CA -1.203 61.204 62.300 0.178 0.000 0.908 52 V CB 1.715 33.595 31.823 0.094 0.000 1.001 52 V HN 0.343 nan 8.190 nan 0.000 0.431 53 V N 1.458 121.468 119.914 0.161 0.000 2.459 53 V HA 0.961 5.081 4.120 -0.000 0.000 0.295 53 V C -0.225 175.932 176.094 0.105 0.000 1.029 53 V CA -0.048 62.340 62.300 0.146 0.000 0.874 53 V CB 1.300 33.203 31.823 0.135 0.000 0.985 53 V HN 0.865 nan 8.190 nan 0.000 0.438 54 S N 2.760 118.509 115.700 0.081 0.000 2.973 54 S HA 0.909 5.379 4.470 -0.000 0.000 0.317 54 S C -0.309 174.286 174.600 -0.010 0.000 1.196 54 S CA -0.071 58.147 58.200 0.030 0.000 0.894 54 S CB 1.633 64.834 63.200 0.000 0.000 1.292 54 S HN 1.802 nan 8.310 nan 0.000 0.614 55 A N 0.526 123.296 122.820 -0.083 0.000 2.306 55 A HA 0.764 5.084 4.320 -0.000 0.000 0.314 55 A C 1.125 178.575 177.584 -0.224 0.000 1.164 55 A CA 0.143 52.088 52.037 -0.154 0.000 0.822 55 A CB 0.532 19.383 19.000 -0.249 0.000 1.130 55 A HN 1.304 nan 8.150 nan 0.000 0.496 56 A N 1.117 123.754 122.820 -0.304 0.000 1.933 56 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 56 A C 1.714 179.043 177.584 -0.424 0.000 1.175 56 A CA 1.794 53.531 52.037 -0.501 0.000 0.628 56 A CB -0.980 17.339 19.000 -1.135 0.000 0.814 56 A HN 1.086 nan 8.150 nan 0.000 0.444 57 H N -2.084 116.794 119.070 -0.320 0.000 2.563 57 H HA 0.032 4.588 4.556 -0.000 0.000 0.272 57 H C 1.317 176.690 175.328 0.076 0.000 1.005 57 H CA 1.087 57.119 56.048 -0.027 0.000 1.171 57 H CB -0.671 29.158 29.762 0.110 0.000 1.351 57 H HN 0.414 nan 8.280 nan 0.000 0.602 58 C N 0.413 119.579 119.300 -0.223 0.000 2.673 58 C HA 0.078 4.538 4.460 -0.000 0.000 0.264 58 C C 1.045 176.113 174.990 0.131 0.000 1.304 58 C CA -0.629 58.374 59.018 -0.025 0.000 1.727 58 C CB -1.661 26.028 27.740 -0.084 0.000 1.932 58 C HN 0.600 nan 8.230 nan 0.000 0.563 59 Y N 4.115 124.408 120.300 -0.012 0.000 2.805 59 Y HA 0.289 4.839 4.550 -0.000 0.000 0.337 59 Y C 0.466 176.351 175.900 -0.025 0.000 1.252 59 Y CA 0.828 58.930 58.100 0.004 0.000 1.515 59 Y CB 0.125 38.575 38.460 -0.017 0.000 1.305 59 Y HN 0.522 nan 8.280 nan 0.000 0.600 60 K N 1.710 121.365 120.400 -1.242 0.000 2.809 60 K HA 0.501 4.821 4.320 -0.000 0.000 0.293 60 K C -1.524 174.556 176.600 -0.866 0.000 1.061 60 K CA -0.947 54.757 56.287 -0.971 0.000 0.837 60 K CB 0.417 32.557 32.500 -0.600 0.000 1.524 60 K HN 0.465 nan 8.250 nan 0.000 0.370 61 S N -0.713 114.689 115.700 -0.496 0.000 2.681 61 S HA 0.577 5.047 4.470 -0.000 0.000 0.270 61 S C 0.329 174.788 174.600 -0.234 0.000 1.209 61 S CA 0.223 58.251 58.200 -0.286 0.000 0.988 61 S CB 0.938 64.046 63.200 -0.153 0.000 1.006 61 S HN 1.290 nan 8.310 nan 0.000 0.558 62 G N 0.881 109.591 108.800 -0.151 0.000 2.371 62 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.299 62 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.299 62 G C -0.257 174.565 174.900 -0.130 0.000 1.014 62 G CA -0.016 45.008 45.100 -0.126 0.000 1.097 62 G HN 0.544 nan 8.290 nan 0.000 0.512 63 I N 0.070 120.578 120.570 -0.103 0.000 2.331 63 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 63 I C 0.619 176.696 176.117 -0.068 0.000 0.998 63 I CA -0.460 60.811 61.300 -0.048 0.000 1.267 63 I CB 1.555 39.551 38.000 -0.005 0.000 1.386 63 I HN 0.505 nan 8.210 nan 0.000 0.476 64 Q N 6.722 126.466 119.800 -0.092 0.000 3.018 64 Q HA 0.676 5.016 4.340 -0.000 0.000 0.209 64 Q C -1.083 174.826 176.000 -0.153 0.000 1.036 64 Q CA -0.801 54.928 55.803 -0.123 0.000 0.886 64 Q CB 1.846 30.481 28.738 -0.172 0.000 2.058 64 Q HN 0.552 nan 8.270 nan 0.000 0.452 65 R N 0.428 120.868 120.500 -0.099 0.000 3.008 65 R HA 0.277 4.617 4.340 -0.000 0.000 0.284 65 R C -1.674 174.663 176.300 0.062 0.000 1.187 65 R CA -0.313 55.777 56.100 -0.017 0.000 1.139 65 R CB 0.636 30.792 30.300 -0.239 0.000 1.273 65 R HN 0.384 nan 8.270 nan 0.000 0.410 70 E N 0.352 120.647 120.200 0.159 0.000 2.313 70 E HA 0.436 4.786 4.350 -0.000 0.000 0.272 70 E C -0.024 176.764 176.600 0.313 0.000 1.038 70 E CA -0.284 56.226 56.400 0.184 0.000 0.863 70 E CB 2.658 32.396 29.700 0.064 0.000 1.060 70 E HN 0.203 nan 8.360 nan 0.000 0.402 71 D N 1.276 121.833 120.400 0.261 0.000 3.000 71 D HA -0.042 4.598 4.640 -0.000 0.000 0.190 71 D C -0.184 176.327 176.300 0.350 0.000 1.503 71 D CA -0.070 54.104 54.000 0.291 0.000 1.496 71 D CB 0.097 40.982 40.800 0.142 0.000 1.163 71 D HN 0.390 nan 8.370 nan 0.000 0.231 72 N N 0.823 119.630 118.700 0.178 0.000 2.402 72 N HA 0.139 4.879 4.740 -0.000 0.000 0.252 72 N C 1.434 176.955 175.510 0.018 0.000 1.118 72 N CA -0.086 53.039 53.050 0.124 0.000 0.945 72 N CB 0.378 38.913 38.487 0.079 0.000 1.147 72 N HN 0.299 nan 8.380 nan 0.000 0.495 73 I N 0.629 121.124 120.570 -0.125 0.000 3.334 73 I HA -0.000 4.170 4.170 -0.000 0.000 0.282 73 I C 0.365 176.396 176.117 -0.145 0.000 1.313 73 I CA 0.514 61.637 61.300 -0.295 0.000 1.396 73 I CB -0.164 37.421 38.000 -0.693 0.000 1.054 73 I HN 0.463 nan 8.210 nan 0.000 0.495 74 N N 0.820 119.486 118.700 -0.057 0.000 2.254 74 N HA 0.229 4.969 4.740 -0.000 0.000 0.190 74 N C -0.135 175.381 175.510 0.010 0.000 1.107 74 N CA 0.314 53.352 53.050 -0.019 0.000 0.869 74 N CB 1.773 40.260 38.487 -0.001 0.000 0.983 74 N HN 0.202 nan 8.380 nan 0.000 0.487 75 V N 1.445 121.372 119.914 0.021 0.000 2.638 75 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 75 V C 0.026 176.143 176.094 0.038 0.000 1.052 75 V CA -0.868 61.450 62.300 0.030 0.000 0.885 75 V CB 2.802 34.641 31.823 0.027 0.000 0.999 75 V HN -0.266 nan 8.190 nan 0.000 0.424 76 V N 4.657 124.592 119.914 0.035 0.000 2.446 76 V HA 0.149 4.269 4.120 -0.000 0.000 0.276 76 V C 0.997 177.091 176.094 -0.000 0.000 1.030 76 V CA 0.391 62.699 62.300 0.015 0.000 1.033 76 V CB 0.566 32.380 31.823 -0.015 0.000 0.993 76 V HN 1.048 nan 8.190 nan 0.000 0.477 77 E N 3.493 123.693 120.200 0.000 0.000 2.413 77 E HA 0.308 4.658 4.350 -0.000 0.000 0.203 77 E C 1.556 178.149 176.600 -0.012 0.000 0.957 77 E CA 0.680 57.081 56.400 0.002 0.000 0.950 77 E CB 0.839 30.551 29.700 0.019 0.000 0.957 77 E HN 0.971 nan 8.360 nan 0.000 0.497 78 G N 1.017 109.799 108.800 -0.030 0.000 2.551 78 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.186 78 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.186 78 G C 0.605 175.480 174.900 -0.042 0.000 1.002 78 G CA -0.305 44.772 45.100 -0.038 0.000 0.723 78 G HN 0.065 nan 8.290 nan 0.000 0.481 79 N N 0.947 119.629 118.700 -0.030 0.000 2.177 79 N HA 0.199 4.939 4.740 -0.000 0.000 0.218 79 N C -0.167 175.326 175.510 -0.029 0.000 1.182 79 N CA 0.135 53.171 53.050 -0.023 0.000 0.882 79 N CB 0.926 39.414 38.487 0.002 0.000 1.052 79 N HN 0.497 nan 8.380 nan 0.000 0.519 80 E N 1.038 121.198 120.200 -0.067 0.000 2.390 80 E HA 0.184 4.534 4.350 -0.000 0.000 0.261 80 E C -0.160 176.345 176.600 -0.159 0.000 1.076 80 E CA 0.408 56.760 56.400 -0.081 0.000 0.905 80 E CB 0.864 30.469 29.700 -0.159 0.000 0.984 80 E HN 0.027 nan 8.360 nan 0.000 0.427 81 Q N 1.546 121.324 119.800 -0.038 0.000 2.294 81 Q HA 0.320 4.660 4.340 -0.000 0.000 0.264 81 Q C -1.376 174.754 176.000 0.216 0.000 0.992 81 Q CA -0.563 55.230 55.803 -0.017 0.000 0.747 81 Q CB 1.054 29.805 28.738 0.020 0.000 1.262 81 Q HN 0.365 nan 8.270 nan 0.000 0.452 82 F N 3.591 123.520 119.950 -0.035 0.000 2.404 82 F HA 0.563 5.090 4.527 0.000 0.000 0.354 82 F C 0.130 175.904 175.800 -0.043 0.000 1.122 82 F CA -1.152 56.821 58.000 -0.045 0.000 1.080 82 F CB 0.659 39.631 39.000 -0.047 0.000 1.131 82 F HN 0.330 nan 8.300 nan 0.000 0.471 83 I N 1.839 122.486 120.570 0.129 0.000 2.569 83 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 83 I C -0.201 175.912 176.117 -0.005 0.000 1.088 83 I CA -0.623 60.703 61.300 0.043 0.000 1.047 83 I CB 2.296 40.305 38.000 0.015 0.000 1.237 83 I HN 0.315 nan 8.210 nan 0.000 0.421 84 S N 3.444 119.132 115.700 -0.019 0.000 2.580 84 S HA 0.502 4.972 4.470 -0.000 0.000 0.274 84 S C 0.250 174.812 174.600 -0.064 0.000 1.329 84 S CA -0.649 57.525 58.200 -0.043 0.000 1.036 84 S CB 1.306 64.483 63.200 -0.038 0.000 0.919 84 S HN 0.680 nan 8.310 nan 0.000 0.515 85 A N 1.848 124.626 122.820 -0.070 0.000 2.366 85 A HA 0.425 4.745 4.320 -0.000 0.000 0.272 85 A C 1.192 178.726 177.584 -0.084 0.000 1.135 85 A CA -0.359 51.626 52.037 -0.086 0.000 0.804 85 A CB 0.149 19.110 19.000 -0.064 0.000 1.064 85 A HN 0.899 nan 8.150 nan 0.000 0.499 86 S N 1.342 116.972 115.700 -0.117 0.000 2.486 86 S HA 0.201 4.671 4.470 -0.000 0.000 0.220 86 S C 0.459 175.015 174.600 -0.073 0.000 1.011 86 S CA 0.629 58.772 58.200 -0.095 0.000 0.921 86 S CB -0.127 63.002 63.200 -0.118 0.000 0.785 86 S HN 0.819 nan 8.310 nan 0.000 0.517 87 K N 0.133 120.479 120.400 -0.089 0.000 2.572 87 K HA 0.466 4.786 4.320 -0.000 0.000 0.263 87 K C -1.973 174.636 176.600 0.014 0.000 0.932 87 K CA -0.289 55.983 56.287 -0.025 0.000 0.838 87 K CB 1.759 34.242 32.500 -0.029 0.000 1.366 87 K HN 0.015 nan 8.250 nan 0.000 0.425 88 S N 3.687 119.458 115.700 0.117 0.000 2.552 88 S HA 0.532 5.002 4.470 -0.000 0.000 0.314 88 S C -0.700 174.015 174.600 0.191 0.000 1.099 88 S CA -0.653 57.664 58.200 0.194 0.000 1.070 88 S CB 0.549 63.946 63.200 0.329 0.000 0.998 88 S HN 0.461 nan 8.310 nan 0.000 0.474 89 I N 3.573 124.269 120.570 0.210 0.000 2.371 89 I HA 0.291 4.461 4.170 -0.000 0.000 0.282 89 I C -0.460 175.792 176.117 0.224 0.000 1.031 89 I CA -0.670 60.750 61.300 0.200 0.000 1.180 89 I CB 1.150 39.291 38.000 0.235 0.000 1.336 89 I HN 0.242 nan 8.210 nan 0.000 0.467 90 V N 5.434 125.406 119.914 0.096 0.000 2.530 90 V HA 0.046 4.166 4.120 -0.000 0.000 0.282 90 V C 0.774 176.945 176.094 0.129 0.000 1.048 90 V CA -0.458 61.872 62.300 0.050 0.000 0.997 90 V CB 0.770 32.524 31.823 -0.115 0.000 0.987 90 V HN 0.587 nan 8.190 nan 0.000 0.477 91 H N 8.734 127.788 119.070 -0.026 0.000 3.125 91 H HA 0.006 4.562 4.556 -0.000 0.000 0.310 91 H C -1.375 173.922 175.328 -0.053 0.000 0.980 91 H CA -1.051 54.863 56.048 -0.224 0.000 1.422 91 H CB 1.444 30.867 29.762 -0.565 0.000 1.432 91 H HN 0.433 nan 8.280 nan 0.000 0.577 92 P HA -0.102 nan 4.420 nan 0.000 0.221 92 P C 0.673 178.045 177.300 0.119 0.000 1.145 92 P CA 0.905 64.015 63.100 0.017 0.000 0.795 92 P CB 0.407 32.089 31.700 -0.030 0.000 0.775 93 S N -1.735 114.152 115.700 0.312 0.000 2.582 93 S HA 0.095 4.565 4.470 -0.000 0.000 0.234 93 S C 0.219 174.900 174.600 0.135 0.000 0.961 93 S CA -0.648 57.674 58.200 0.204 0.000 0.953 93 S CB -0.898 62.417 63.200 0.192 0.000 0.800 93 S HN 0.210 nan 8.310 nan 0.000 0.471 94 Y N 3.175 123.503 120.300 0.046 0.000 2.526 94 Y HA 0.260 4.810 4.550 -0.000 0.000 0.330 94 Y C 0.117 175.999 175.900 -0.029 0.000 1.156 94 Y CA -0.101 57.982 58.100 -0.029 0.000 1.419 94 Y CB 0.337 38.788 38.460 -0.014 0.000 1.250 94 Y HN 0.046 nan 8.280 nan 0.000 0.540 95 N N 3.692 121.987 118.700 -0.675 0.000 2.479 95 N HA 0.063 4.803 4.740 -0.000 0.000 0.261 95 N C 0.067 175.030 175.510 -0.912 0.000 0.979 95 N CA 0.045 52.718 53.050 -0.628 0.000 0.930 95 N CB 1.559 39.857 38.487 -0.314 0.000 1.172 95 N HN 0.816 nan 8.380 nan 0.000 0.499 96 S N 2.633 117.822 115.700 -0.851 0.000 2.515 96 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 96 S C 1.014 175.427 174.600 -0.311 0.000 0.987 96 S CA 0.406 58.284 58.200 -0.537 0.000 0.936 96 S CB 0.059 63.126 63.200 -0.223 0.000 0.766 96 S HN 0.532 nan 8.310 nan 0.000 0.528 97 N N 1.612 120.135 118.700 -0.294 0.000 2.395 97 N HA 0.007 4.747 4.740 -0.000 0.000 0.175 97 N C 1.590 176.942 175.510 -0.264 0.000 1.029 97 N CA 1.676 54.589 53.050 -0.229 0.000 0.897 97 N CB -0.007 38.376 38.487 -0.174 0.000 0.991 97 N HN 0.796 nan 8.380 nan 0.000 0.441 98 T N -2.231 112.149 114.554 -0.289 0.000 2.975 98 T HA 0.211 4.561 4.350 -0.000 0.000 0.257 98 T C 0.779 175.274 174.700 -0.341 0.000 1.003 98 T CA -0.177 61.749 62.100 -0.289 0.000 0.932 98 T CB 0.517 69.269 68.868 -0.194 0.000 1.087 98 T HN -0.067 nan 8.240 nan 0.000 0.512 99 L N 0.715 121.745 121.223 -0.321 0.000 4.496 99 L HA -0.135 4.205 4.340 -0.000 0.000 0.419 99 L C 0.150 177.015 176.870 -0.009 0.000 1.139 99 L CA 0.392 55.126 54.840 -0.176 0.000 0.975 99 L CB -3.004 38.806 42.059 -0.415 0.000 2.099 99 L HN 0.532 nan 8.230 nan 0.000 0.818 100 N N 1.971 120.630 118.700 -0.068 0.000 2.518 100 N HA 0.178 4.918 4.740 -0.000 0.000 0.266 100 N C 0.867 176.412 175.510 0.058 0.000 1.196 100 N CA 0.526 53.578 53.050 0.004 0.000 0.947 100 N CB 0.352 38.814 38.487 -0.041 0.000 1.098 100 N HN 0.227 nan 8.380 nan 0.000 0.450 101 N N 1.029 119.760 118.700 0.051 0.000 2.756 101 N HA -0.221 4.518 4.740 -0.000 0.000 0.248 101 N C -1.349 174.134 175.510 -0.044 0.000 1.062 101 N CA 0.492 53.476 53.050 -0.110 0.000 0.696 101 N CB -1.097 37.196 38.487 -0.323 0.000 0.946 101 N HN 0.652 nan 8.380 nan 0.000 0.548 102 D N 1.326 121.747 120.400 0.035 0.000 2.551 102 D HA 0.436 5.076 4.640 -0.000 0.000 0.223 102 D C 0.050 176.260 176.300 -0.150 0.000 1.144 102 D CA 0.014 54.026 54.000 0.019 0.000 1.025 102 D CB -0.164 40.759 40.800 0.205 0.000 1.085 102 D HN 0.503 nan 8.370 nan 0.000 0.506 103 I N 1.918 122.328 120.570 -0.265 0.000 2.827 103 I HA 0.446 4.616 4.170 -0.000 0.000 0.298 103 I C -1.885 174.182 176.117 -0.083 0.000 1.235 103 I CA -0.931 60.242 61.300 -0.212 0.000 1.021 103 I CB 1.852 39.601 38.000 -0.419 0.000 1.259 103 I HN 0.165 nan 8.210 nan 0.000 0.427 104 M N 7.533 127.159 119.600 0.044 0.000 2.470 104 M HA 0.544 5.023 4.480 -0.000 0.000 0.285 104 M C -2.302 174.133 176.300 0.224 0.000 1.213 104 M CA -0.636 54.753 55.300 0.149 0.000 0.901 104 M CB 2.314 34.956 32.600 0.071 0.000 1.718 104 M HN 0.518 nan 8.290 nan 0.000 0.469 105 L N 5.055 126.455 121.223 0.295 0.000 2.329 105 L HA 0.636 4.976 4.340 -0.000 0.000 0.279 105 L C -1.084 175.989 176.870 0.338 0.000 1.014 105 L CA -0.727 54.313 54.840 0.333 0.000 0.814 105 L CB 1.972 44.217 42.059 0.310 0.000 1.257 105 L HN 0.679 nan 8.230 nan 0.000 0.424 106 I N 3.132 123.869 120.570 0.279 0.000 2.436 106 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 106 I C -0.275 175.729 176.117 -0.187 0.000 1.010 106 I CA -0.621 60.723 61.300 0.074 0.000 1.098 106 I CB 2.054 40.077 38.000 0.038 0.000 1.266 106 I HN 0.514 nan 8.210 nan 0.000 0.434 107 K N 6.942 127.021 120.400 -0.534 0.000 2.183 107 K HA 0.559 4.879 4.320 -0.000 0.000 0.274 107 K C -0.869 175.425 176.600 -0.510 0.000 1.009 107 K CA -0.571 55.093 56.287 -1.039 0.000 0.888 107 K CB 1.055 32.777 32.500 -1.295 0.000 1.078 107 K HN 0.559 nan 8.250 nan 0.000 0.459 108 L N 4.769 125.729 121.223 -0.439 0.000 2.395 108 L HA 0.163 4.503 4.340 -0.000 0.000 0.269 108 L C 1.495 178.245 176.870 -0.200 0.000 1.133 108 L CA -0.300 54.401 54.840 -0.233 0.000 0.812 108 L CB 0.894 42.859 42.059 -0.156 0.000 1.125 108 L HN 0.725 nan 8.230 nan 0.000 0.452 109 K N 0.826 121.150 120.400 -0.127 0.000 2.103 109 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 109 K C 0.571 177.124 176.600 -0.080 0.000 1.048 109 K CA 1.307 57.537 56.287 -0.095 0.000 0.930 109 K CB 0.023 32.487 32.500 -0.061 0.000 0.716 109 K HN 0.777 nan 8.250 nan 0.000 0.444 110 S N -1.107 114.551 115.700 -0.069 0.000 2.588 110 S HA 0.626 5.096 4.470 -0.000 0.000 0.275 110 S C -0.748 173.824 174.600 -0.047 0.000 1.130 110 S CA -1.076 57.095 58.200 -0.049 0.000 0.855 110 S CB 2.055 65.237 63.200 -0.029 0.000 1.116 110 S HN 0.154 nan 8.310 nan 0.000 0.472 111 A N 1.235 124.037 122.820 -0.030 0.000 2.483 111 A HA 0.656 4.976 4.320 -0.000 0.000 0.238 111 A C 0.767 178.348 177.584 -0.004 0.000 1.070 111 A CA 0.051 52.079 52.037 -0.014 0.000 0.770 111 A CB -0.594 18.409 19.000 0.004 0.000 1.008 111 A HN 1.722 nan 8.150 nan 0.000 0.497 112 A N 1.548 124.372 122.820 0.007 0.000 2.322 112 A HA 0.541 4.861 4.320 -0.000 0.000 0.269 112 A C 0.710 178.306 177.584 0.019 0.000 1.094 112 A CA 0.196 52.242 52.037 0.016 0.000 0.807 112 A CB 0.278 19.295 19.000 0.029 0.000 1.047 112 A HN 1.364 nan 8.150 nan 0.000 0.487 113 S N 1.767 117.476 115.700 0.015 0.000 2.400 113 S HA 0.411 4.881 4.470 -0.000 0.000 0.295 113 S C -0.151 174.462 174.600 0.022 0.000 1.113 113 S CA -0.499 57.709 58.200 0.014 0.000 1.064 113 S CB -1.041 62.162 63.200 0.004 0.000 0.990 113 S HN 0.470 nan 8.310 nan 0.000 0.502 114 L N 5.673 126.913 121.223 0.028 0.000 2.380 114 L HA 0.415 4.755 4.340 -0.000 0.000 0.273 114 L C 0.441 177.328 176.870 0.029 0.000 1.138 114 L CA -0.423 54.438 54.840 0.035 0.000 0.832 114 L CB 0.325 42.409 42.059 0.042 0.000 1.124 114 L HN 0.822 nan 8.230 nan 0.000 0.454 115 N N -1.061 117.658 118.700 0.031 0.000 3.526 115 N HA 0.139 4.879 4.740 -0.000 0.000 0.328 115 N C 0.323 175.852 175.510 0.030 0.000 1.601 115 N CA -0.207 52.859 53.050 0.026 0.000 0.834 115 N CB 0.301 38.799 38.487 0.018 0.000 1.983 115 N HN 0.301 nan 8.380 nan 0.000 0.579 116 S N -0.727 114.988 115.700 0.025 0.000 2.399 116 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 116 S C 1.233 175.850 174.600 0.027 0.000 1.022 116 S CA 0.763 58.979 58.200 0.027 0.000 0.983 116 S CB -0.455 62.758 63.200 0.021 0.000 0.803 116 S HN 0.550 nan 8.310 nan 0.000 0.480 117 R N 0.067 120.581 120.500 0.024 0.000 2.312 117 R HA 0.359 4.699 4.340 -0.000 0.000 0.205 117 R C -0.684 175.633 176.300 0.027 0.000 0.904 117 R CA 0.138 56.250 56.100 0.021 0.000 1.052 117 R CB 0.598 30.908 30.300 0.018 0.000 1.014 117 R HN 0.256 nan 8.270 nan 0.000 0.503 118 V N 1.210 121.146 119.914 0.037 0.000 2.445 118 V HA 0.594 4.714 4.120 -0.000 0.000 0.283 118 V C -0.764 175.369 176.094 0.065 0.000 1.014 118 V CA -0.705 61.625 62.300 0.050 0.000 0.852 118 V CB 1.350 33.201 31.823 0.046 0.000 1.021 118 V HN 0.206 nan 8.190 nan 0.000 0.435 119 A N 3.513 126.388 122.820 0.091 0.000 2.566 119 A HA 0.967 5.287 4.320 -0.000 0.000 0.292 119 A C -0.116 177.563 177.584 0.159 0.000 1.112 119 A CA -0.381 51.722 52.037 0.110 0.000 0.707 119 A CB 2.086 21.151 19.000 0.108 0.000 1.302 119 A HN 0.921 nan 8.150 nan 0.000 0.409 120 S N -0.034 115.744 115.700 0.130 0.000 2.646 120 S HA 0.705 5.175 4.470 -0.000 0.000 0.276 120 S C -0.302 174.354 174.600 0.092 0.000 1.222 120 S CA -0.368 57.908 58.200 0.127 0.000 1.014 120 S CB 1.077 64.332 63.200 0.091 0.000 0.991 120 S HN 1.211 nan 8.310 nan 0.000 0.533 121 I N 1.203 121.786 120.570 0.022 0.000 2.493 121 I HA 0.474 4.643 4.170 -0.000 0.000 0.298 121 I C -0.136 175.930 176.117 -0.085 0.000 0.998 121 I CA -0.182 61.031 61.300 -0.144 0.000 1.137 121 I CB 1.915 39.615 38.000 -0.500 0.000 1.310 121 I HN 0.778 nan 8.210 nan 0.000 0.445 122 S N 6.608 122.257 115.700 -0.085 0.000 2.565 122 S HA 0.473 4.942 4.470 -0.000 0.000 0.276 122 S C -0.118 174.455 174.600 -0.046 0.000 1.326 122 S CA -0.533 57.639 58.200 -0.047 0.000 1.045 122 S CB 0.394 63.572 63.200 -0.037 0.000 0.918 122 S HN 0.469 nan 8.310 nan 0.000 0.505 123 L N 4.625 125.837 121.223 -0.019 0.000 2.436 123 L HA 0.342 4.682 4.340 -0.000 0.000 0.265 123 L C -1.697 175.172 176.870 -0.003 0.000 1.168 123 L CA -1.825 53.015 54.840 -0.000 0.000 0.815 123 L CB 0.214 42.282 42.059 0.015 0.000 1.109 123 L HN 0.401 nan 8.230 nan 0.000 0.462 124 P HA 0.131 nan 4.420 nan 0.000 0.274 124 P C -0.670 176.631 177.300 0.002 0.000 1.231 124 P CA -0.347 62.752 63.100 -0.003 0.000 0.790 124 P CB 0.990 32.690 31.700 0.000 0.000 0.951 128 C N 2.070 121.347 119.300 -0.038 0.000 2.700 128 C HA 0.767 5.227 4.460 -0.000 0.000 0.397 128 C C 1.511 176.445 174.990 -0.093 0.000 1.301 128 C CA 0.232 59.213 59.018 -0.062 0.000 2.219 128 C CB -0.490 27.216 27.740 -0.057 0.000 2.699 128 C HN 1.144 nan 8.230 nan 0.000 0.669 129 A N 2.213 124.942 122.820 -0.152 0.000 2.293 129 A HA 0.674 4.994 4.320 -0.000 0.000 0.302 129 A C 0.382 177.862 177.584 -0.174 0.000 1.119 129 A CA -0.139 51.796 52.037 -0.169 0.000 0.823 129 A CB 0.390 19.252 19.000 -0.230 0.000 1.097 129 A HN 1.107 nan 8.150 nan 0.000 0.491 133 G N 0.372 109.136 108.800 -0.060 0.000 2.299 133 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.237 133 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.237 133 G C 0.622 175.488 174.900 -0.057 0.000 1.027 133 G CA 0.721 45.791 45.100 -0.051 0.000 0.619 133 G HN 1.861 nan 8.290 nan 0.000 0.513 134 T N 1.981 116.490 114.554 -0.075 0.000 2.871 134 T HA 0.384 4.734 4.350 -0.000 0.000 0.296 134 T C 0.363 175.020 174.700 -0.071 0.000 0.998 134 T CA 0.689 62.744 62.100 -0.076 0.000 1.162 134 T CB 1.304 70.109 68.868 -0.105 0.000 0.947 134 T HN 0.448 nan 8.240 nan 0.000 0.536 135 Q N 1.856 121.629 119.800 -0.045 0.000 2.286 135 Q HA 0.410 4.750 4.340 -0.000 0.000 0.257 135 Q C -0.869 175.115 176.000 -0.028 0.000 0.941 135 Q CA -0.112 55.674 55.803 -0.028 0.000 0.912 135 Q CB 0.362 29.099 28.738 -0.001 0.000 1.192 135 Q HN 0.832 nan 8.270 nan 0.000 0.410 136 c N 2.571 121.156 118.600 -0.026 0.000 2.971 136 c HA 0.692 5.262 4.570 -0.000 0.000 0.310 136 c C -1.069 173.025 174.090 0.006 0.000 1.285 136 c CA -1.142 55.173 56.329 -0.023 0.000 1.593 136 c CB 1.076 43.552 42.510 -0.057 0.000 2.076 136 c HN 0.824 nan 8.230 nan 0.000 0.472 137 L N 2.189 123.423 121.223 0.019 0.000 2.305 137 L HA 0.737 5.077 4.340 -0.000 0.000 0.284 137 L C -0.833 176.046 176.870 0.015 0.000 1.013 137 L CA -0.041 54.822 54.840 0.039 0.000 0.819 137 L CB 0.331 42.437 42.059 0.077 0.000 1.227 137 L HN 0.603 nan 8.230 nan 0.000 0.417 138 I N 4.251 124.812 120.570 -0.014 0.000 2.474 138 I HA 0.652 4.822 4.170 -0.000 0.000 0.294 138 I C -0.278 175.800 176.117 -0.065 0.000 1.005 138 I CA -0.352 60.931 61.300 -0.028 0.000 1.113 138 I CB 2.017 39.996 38.000 -0.036 0.000 1.289 138 I HN 0.751 nan 8.210 nan 0.000 0.436 139 S N 3.112 118.769 115.700 -0.073 0.000 2.618 139 S HA 1.013 5.483 4.470 -0.000 0.000 0.277 139 S C -0.524 173.961 174.600 -0.192 0.000 1.138 139 S CA -0.731 57.356 58.200 -0.188 0.000 0.844 139 S CB 2.483 65.525 63.200 -0.263 0.000 1.127 139 S HN 1.148 nan 8.310 nan 0.000 0.474 140 G N -0.536 108.053 108.800 -0.352 0.000 2.321 140 G HA2 0.368 4.328 3.960 -0.000 0.000 0.298 140 G HA3 0.368 4.328 3.960 -0.000 0.000 0.298 140 G C -1.485 173.185 174.900 -0.382 0.000 1.385 140 G CA -0.827 44.093 45.100 -0.299 0.000 0.856 140 G HN 0.649 nan 8.290 nan 0.000 0.584 141 W N 1.309 122.560 121.300 -0.081 0.000 3.067 141 W HA 0.403 5.063 4.660 -0.000 0.000 0.417 141 W C 1.080 177.653 176.519 0.089 0.000 1.029 141 W CA -0.150 57.113 57.345 -0.136 0.000 1.992 141 W CB 0.839 29.990 29.460 -0.514 0.000 1.122 141 W HN 0.819 nan 8.180 nan 0.000 0.681 142 G N 1.205 110.188 108.800 0.304 0.000 2.653 142 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.265 142 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.265 142 G C 0.154 175.118 174.900 0.106 0.000 1.237 142 G CA -0.393 44.913 45.100 0.344 0.000 0.946 142 G HN -0.044 nan 8.290 nan 0.000 0.522 143 N N -0.771 117.839 118.700 -0.150 0.000 2.353 143 N HA -0.029 4.711 4.740 -0.000 0.000 0.248 143 N C 1.485 176.877 175.510 -0.197 0.000 1.240 143 N CA 0.839 53.590 53.050 -0.498 0.000 0.862 143 N CB 0.905 39.146 38.487 -0.410 0.000 1.086 143 N HN 0.494 nan 8.380 nan 0.000 0.453 144 T N -0.901 113.541 114.554 -0.186 0.000 3.054 144 T HA 0.236 4.586 4.350 -0.000 0.000 0.255 144 T C 0.145 174.805 174.700 -0.066 0.000 1.035 144 T CA -0.025 62.023 62.100 -0.086 0.000 0.941 144 T CB 0.249 69.084 68.868 -0.056 0.000 1.026 144 T HN 0.205 nan 8.240 nan 0.000 0.533 145 K N 1.996 122.343 120.400 -0.087 0.000 2.221 145 K HA 0.451 4.771 4.320 -0.000 0.000 0.258 145 K C 0.975 177.555 176.600 -0.033 0.000 0.944 145 K CA -0.221 56.035 56.287 -0.051 0.000 0.823 145 K CB 1.949 34.417 32.500 -0.053 0.000 1.113 145 K HN 0.225 nan 8.250 nan 0.000 0.431 146 S N 0.083 115.775 115.700 -0.013 0.000 2.436 146 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 146 S C 0.908 175.511 174.600 0.004 0.000 1.014 146 S CA 0.220 58.422 58.200 0.002 0.000 0.950 146 S CB 0.177 63.382 63.200 0.010 0.000 0.784 146 S HN 0.410 nan 8.310 nan 0.000 0.504 147 S N 0.470 116.170 115.700 -0.001 0.000 2.718 147 S HA 0.626 5.096 4.470 -0.000 0.000 0.294 147 S C 0.025 174.624 174.600 -0.002 0.000 1.157 147 S CA 0.182 58.384 58.200 0.003 0.000 1.121 147 S CB 0.154 63.357 63.200 0.005 0.000 1.015 147 S HN 1.377 nan 8.310 nan 0.000 0.479 148 G N 2.667 111.468 108.800 0.000 0.000 2.592 148 G HA2 0.070 4.030 3.960 -0.000 0.000 0.684 148 G HA3 0.070 4.030 3.960 -0.000 0.000 0.684 148 G C -0.443 174.444 174.900 -0.020 0.000 1.291 148 G CA -0.349 44.751 45.100 -0.000 0.000 0.891 148 G HN 1.585 nan 8.290 nan 0.000 0.544 149 T N -2.616 111.929 114.554 -0.016 0.000 2.861 149 T HA 0.907 5.257 4.350 -0.000 0.000 0.287 149 T C -0.141 174.521 174.700 -0.063 0.000 1.003 149 T CA 0.430 62.490 62.100 -0.067 0.000 0.977 149 T CB 1.763 70.647 68.868 0.027 0.000 0.996 149 T HN 2.407 nan 8.240 nan 0.000 0.448 150 S N 2.149 117.730 115.700 -0.197 0.000 2.599 150 S HA 0.468 4.938 4.470 -0.000 0.000 0.269 150 S C -1.515 172.978 174.600 -0.179 0.000 1.135 150 S CA -0.991 57.162 58.200 -0.078 0.000 1.027 150 S CB 0.028 63.211 63.200 -0.028 0.000 1.129 150 S HN 0.681 nan 8.310 nan 0.000 0.458 151 Y N 3.390 123.731 120.300 0.068 0.000 2.334 151 Y HA 0.657 5.207 4.550 -0.000 0.000 0.328 151 Y C -1.503 174.444 175.900 0.079 0.000 1.130 151 Y CA -1.588 56.563 58.100 0.086 0.000 1.163 151 Y CB 0.781 39.306 38.460 0.108 0.000 1.207 151 Y HN 0.534 nan 8.280 nan 0.000 0.471 152 P HA 0.205 nan 4.420 nan 0.000 0.278 152 P C -0.548 176.878 177.300 0.210 0.000 1.266 152 P CA -0.316 62.884 63.100 0.167 0.000 0.807 152 P CB 1.772 33.542 31.700 0.117 0.000 1.094 153 D N -0.876 119.623 120.400 0.165 0.000 2.262 153 D HA 0.027 4.667 4.640 -0.000 0.000 0.212 153 D C 0.820 177.270 176.300 0.250 0.000 0.964 153 D CA 0.881 54.972 54.000 0.152 0.000 0.875 153 D CB 0.135 40.993 40.800 0.096 0.000 0.996 153 D HN 0.265 nan 8.370 nan 0.000 0.497 154 V N -0.256 119.792 119.914 0.224 0.000 2.973 154 V HA 0.410 4.530 4.120 -0.000 0.000 0.314 154 V C 0.127 176.272 176.094 0.085 0.000 1.066 154 V CA -1.240 61.200 62.300 0.233 0.000 1.021 154 V CB 1.661 33.545 31.823 0.102 0.000 1.076 154 V HN -0.110 nan 8.190 nan 0.000 0.462 155 L N 3.183 124.334 121.223 -0.120 0.000 2.499 155 L HA 0.350 4.689 4.340 -0.000 0.000 0.273 155 L C 0.238 176.835 176.870 -0.455 0.000 1.195 155 L CA 0.742 55.150 54.840 -0.720 0.000 0.882 155 L CB -0.198 41.437 42.059 -0.707 0.000 1.133 155 L HN 0.734 nan 8.230 nan 0.000 0.483 156 K N 4.186 124.291 120.400 -0.491 0.000 2.156 156 K HA 0.479 4.799 4.320 -0.000 0.000 0.254 156 K C -0.955 175.387 176.600 -0.431 0.000 0.950 156 K CA -0.413 55.656 56.287 -0.364 0.000 0.849 156 K CB 1.640 33.997 32.500 -0.239 0.000 1.100 156 K HN 0.605 nan 8.250 nan 0.000 0.434 157 c N 1.965 120.211 118.600 -0.589 0.000 2.667 157 c HA 0.680 5.250 4.570 -0.000 0.000 0.323 157 c C -0.613 173.114 174.090 -0.605 0.000 1.214 157 c CA -0.796 55.126 56.329 -0.678 0.000 1.721 157 c CB 1.214 43.123 42.510 -1.001 0.000 2.275 157 c HN 0.693 nan 8.230 nan 0.000 0.491 158 L N 2.279 123.351 121.223 -0.252 0.000 2.543 158 L HA 0.441 4.781 4.340 -0.000 0.000 0.265 158 L C -1.209 175.727 176.870 0.110 0.000 0.945 158 L CA -0.314 54.531 54.840 0.008 0.000 0.869 158 L CB 1.599 43.681 42.059 0.038 0.000 1.294 158 L HN 0.750 nan 8.230 nan 0.000 0.405 159 K N 3.685 124.221 120.400 0.228 0.000 2.211 159 K HA 0.777 5.097 4.320 -0.000 0.000 0.275 159 K C -0.663 176.062 176.600 0.208 0.000 1.024 159 K CA -0.231 56.168 56.287 0.187 0.000 0.887 159 K CB 1.948 34.566 32.500 0.195 0.000 1.084 159 K HN 0.584 nan 8.250 nan 0.000 0.463 160 A N 4.200 127.073 122.820 0.087 0.000 2.549 160 A HA 0.642 4.961 4.320 -0.000 0.000 0.297 160 A C -2.809 174.707 177.584 -0.113 0.000 1.061 160 A CA -1.577 50.436 52.037 -0.039 0.000 0.690 160 A CB 1.541 20.512 19.000 -0.050 0.000 1.287 160 A HN 0.462 nan 8.150 nan 0.000 0.402 161 P HA 0.529 nan 4.420 nan 0.000 0.287 161 P C -0.734 176.499 177.300 -0.112 0.000 1.270 161 P CA -0.393 62.623 63.100 -0.140 0.000 0.844 161 P CB 1.114 32.730 31.700 -0.140 0.000 1.068 162 I N 2.541 123.060 120.570 -0.084 0.000 2.471 162 I HA 0.118 4.288 4.170 -0.000 0.000 0.286 162 I C 0.960 177.061 176.117 -0.027 0.000 1.079 162 I CA -0.338 60.935 61.300 -0.045 0.000 1.398 162 I CB 0.126 38.012 38.000 -0.189 0.000 1.403 162 I HN 0.105 nan 8.210 nan 0.000 0.530 163 L N 5.135 126.379 121.223 0.036 0.000 2.439 163 L HA 0.324 4.664 4.340 -0.000 0.000 0.259 163 L C 0.837 177.725 176.870 0.031 0.000 1.129 163 L CA -0.633 54.220 54.840 0.021 0.000 0.803 163 L CB 0.963 43.043 42.059 0.035 0.000 1.161 163 L HN 0.674 nan 8.230 nan 0.000 0.462 164 S N -1.098 114.613 115.700 0.018 0.000 2.584 164 S HA 0.027 4.497 4.470 -0.000 0.000 0.270 164 S C 0.515 175.141 174.600 0.043 0.000 1.346 164 S CA -0.679 57.533 58.200 0.019 0.000 1.018 164 S CB 0.917 64.124 63.200 0.011 0.000 0.899 164 S HN 0.577 nan 8.310 nan 0.000 0.542 165 D N 1.521 121.948 120.400 0.044 0.000 2.178 165 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 165 D C 1.972 178.305 176.300 0.055 0.000 0.974 165 D CA 1.219 55.257 54.000 0.062 0.000 0.841 165 D CB -0.386 40.447 40.800 0.055 0.000 0.953 165 D HN 0.592 nan 8.370 nan 0.000 0.478 166 S N 0.584 116.306 115.700 0.037 0.000 2.356 166 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 166 S C 2.268 176.886 174.600 0.030 0.000 1.032 166 S CA 0.956 59.174 58.200 0.030 0.000 1.005 166 S CB -0.169 63.042 63.200 0.019 0.000 0.867 166 S HN 0.170 nan 8.310 nan 0.000 0.449 167 S N 0.572 116.288 115.700 0.026 0.000 2.368 167 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 167 S C 2.180 176.797 174.600 0.028 0.000 1.030 167 S CA 1.030 59.240 58.200 0.018 0.000 0.999 167 S CB -0.705 62.504 63.200 0.014 0.000 0.844 167 S HN 0.691 nan 8.310 nan 0.000 0.459 168 c N 2.309 120.946 118.600 0.061 0.000 2.413 168 c HA -0.064 4.506 4.570 -0.000 0.000 0.277 168 c C 2.471 176.640 174.090 0.132 0.000 1.228 168 c CA 1.049 57.443 56.329 0.108 0.000 1.731 168 c CB -1.089 41.497 42.510 0.126 0.000 2.042 168 c HN 0.534 nan 8.230 nan 0.000 0.468 169 K N 0.363 120.826 120.400 0.104 0.000 2.217 169 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 169 K C 2.195 178.838 176.600 0.072 0.000 1.051 169 K CA 1.447 57.799 56.287 0.109 0.000 0.952 169 K CB -0.156 32.394 32.500 0.084 0.000 0.736 169 K HN 0.440 nan 8.250 nan 0.000 0.453 170 S N 0.780 116.499 115.700 0.033 0.000 2.406 170 S HA -0.058 4.411 4.470 -0.000 0.000 0.228 170 S C 1.985 176.556 174.600 -0.048 0.000 1.020 170 S CA 1.005 59.205 58.200 -0.000 0.000 0.965 170 S CB 0.033 63.229 63.200 -0.007 0.000 0.798 170 S HN 0.408 nan 8.310 nan 0.000 0.488 171 A N -0.133 122.628 122.820 -0.098 0.000 1.970 171 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 171 A C 0.302 177.592 177.584 -0.491 0.000 1.170 171 A CA 0.743 52.589 52.037 -0.319 0.000 0.645 171 A CB -0.168 18.585 19.000 -0.412 0.000 0.816 171 A HN 0.503 nan 8.150 nan 0.000 0.447 172 Y N -0.526 119.799 120.300 0.042 0.000 2.511 172 Y HA 0.338 4.888 4.550 -0.000 0.000 0.356 172 Y C -2.760 173.194 175.900 0.091 0.000 1.002 172 Y CA -3.352 54.802 58.100 0.091 0.000 1.127 172 Y CB 0.179 38.719 38.460 0.134 0.000 1.137 172 Y HN 0.091 nan 8.280 nan 0.000 0.652 173 P HA 0.043 nan 4.420 nan 0.000 0.258 173 P C 1.033 178.404 177.300 0.118 0.000 1.172 173 P CA 1.661 64.827 63.100 0.110 0.000 0.762 173 P CB 0.558 32.297 31.700 0.065 0.000 0.764 174 G N 3.276 112.136 108.800 0.100 0.000 2.168 174 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 174 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 174 G C 0.664 175.614 174.900 0.084 0.000 0.977 174 G CA 0.225 45.371 45.100 0.076 0.000 0.659 174 G HN 0.607 nan 8.290 nan 0.000 0.533 175 Q N -0.877 119.011 119.800 0.147 0.000 2.189 175 Q HA 0.341 4.681 4.340 -0.000 0.000 0.223 175 Q C 0.455 176.578 176.000 0.206 0.000 0.828 175 Q CA -0.190 55.700 55.803 0.145 0.000 0.967 175 Q CB 1.136 30.002 28.738 0.214 0.000 1.139 175 Q HN 0.499 nan 8.270 nan 0.000 0.497 176 I N 2.676 123.361 120.570 0.192 0.000 2.315 176 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 176 I C 0.798 176.986 176.117 0.118 0.000 1.006 176 I CA -0.012 61.392 61.300 0.174 0.000 1.265 176 I CB 0.811 38.907 38.000 0.160 0.000 1.387 176 I HN 0.020 nan 8.210 nan 0.000 0.475 177 T N 1.311 115.933 114.554 0.112 0.000 2.923 177 T HA 0.266 4.616 4.350 -0.000 0.000 0.281 177 T C 1.180 175.929 174.700 0.082 0.000 0.995 177 T CA -0.323 61.824 62.100 0.077 0.000 0.985 177 T CB 1.346 70.249 68.868 0.059 0.000 1.114 177 T HN 0.564 nan 8.240 nan 0.000 0.548 178 S N 0.189 115.923 115.700 0.056 0.000 2.595 178 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 178 S C 0.898 175.537 174.600 0.065 0.000 0.974 178 S CA 0.116 58.346 58.200 0.052 0.000 0.942 178 S CB -0.639 62.571 63.200 0.018 0.000 0.766 178 S HN 0.707 nan 8.310 nan 0.000 0.536 179 N N 0.844 119.596 118.700 0.086 0.000 2.238 179 N HA 0.388 5.128 4.740 -0.000 0.000 0.222 179 N C -0.485 175.144 175.510 0.198 0.000 1.133 179 N CA 0.210 53.343 53.050 0.138 0.000 0.854 179 N CB 0.352 38.938 38.487 0.165 0.000 1.041 179 N HN 0.523 nan 8.380 nan 0.000 0.510 180 M N 0.239 119.941 119.600 0.170 0.000 2.593 180 M HA 0.501 4.981 4.480 -0.000 0.000 0.290 180 M C -1.322 175.092 176.300 0.191 0.000 1.244 180 M CA -1.018 54.351 55.300 0.116 0.000 0.857 180 M CB 2.684 35.339 32.600 0.091 0.000 1.738 180 M HN -0.025 nan 8.290 nan 0.000 0.461 181 F N -1.270 118.727 119.950 0.077 0.000 2.654 181 F HA 0.803 5.330 4.527 -0.000 0.000 0.308 181 F C -1.571 174.280 175.800 0.084 0.000 1.108 181 F CA -1.124 56.918 58.000 0.071 0.000 0.957 181 F CB 0.844 39.887 39.000 0.071 0.000 1.309 181 F HN 0.506 nan 8.300 nan 0.000 0.446 182 c N 2.373 121.157 118.600 0.307 0.000 2.370 182 c HA 0.925 5.495 4.570 -0.000 0.000 0.354 182 c C 0.092 174.399 174.090 0.362 0.000 1.218 182 c CA 0.002 56.458 56.329 0.211 0.000 2.154 182 c CB 0.629 43.218 42.510 0.133 0.000 2.391 182 c HN 1.041 nan 8.230 nan 0.000 0.540 183 A N 2.545 125.563 122.820 0.330 0.000 2.547 183 A HA 0.612 4.932 4.320 -0.000 0.000 0.279 183 A C -1.420 176.236 177.584 0.119 0.000 1.088 183 A CA -0.386 51.775 52.037 0.208 0.000 0.796 183 A CB 0.221 19.316 19.000 0.159 0.000 1.308 183 A HN 0.781 nan 8.150 nan 0.000 0.415 184 Y N 2.586 122.922 120.300 0.060 0.000 2.336 184 Y HA 0.306 4.856 4.550 -0.000 0.000 0.335 184 Y C 1.333 177.250 175.900 0.028 0.000 1.046 184 Y CA -0.385 57.738 58.100 0.039 0.000 1.198 184 Y CB 1.059 39.539 38.460 0.034 0.000 1.182 184 Y HN 0.633 nan 8.280 nan 0.000 0.502 185 L N 1.874 123.175 121.223 0.129 0.000 2.376 185 L HA -0.120 4.220 4.340 -0.000 0.000 0.219 185 L C 1.135 178.049 176.870 0.074 0.000 1.133 185 L CA 1.021 55.903 54.840 0.070 0.000 0.816 185 L CB -0.178 41.902 42.059 0.035 0.000 0.933 185 L HN 0.698 nan 8.230 nan 0.000 0.449 186 E N 0.330 120.595 120.200 0.108 0.000 2.482 186 E HA 0.154 4.504 4.350 -0.000 0.000 0.196 186 E C 0.874 177.508 176.600 0.058 0.000 1.047 186 E CA 0.501 56.943 56.400 0.069 0.000 0.869 186 E CB -0.019 29.718 29.700 0.062 0.000 0.836 186 E HN 0.328 nan 8.360 nan 0.000 0.520 187 G N 2.064 110.918 108.800 0.090 0.000 3.450 187 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.668 187 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.668 187 G C -0.841 174.084 174.900 0.042 0.000 0.941 187 G CA -0.321 44.821 45.100 0.070 0.000 0.766 187 G HN 0.163 nan 8.290 nan 0.000 0.451 188 K N 0.561 120.982 120.400 0.035 0.000 6.999 188 K HA -0.031 4.289 4.320 -0.000 0.000 0.712 188 K C -0.310 176.414 176.600 0.206 0.000 2.465 188 K CA 1.538 57.876 56.287 0.084 0.000 1.780 188 K CB -0.099 32.389 32.500 -0.020 0.000 1.897 188 K HN 1.073 nan 8.250 nan 0.000 0.299 189 D N -0.021 120.469 120.400 0.150 0.000 2.755 189 D HA 0.271 4.911 4.640 -0.000 0.000 0.277 189 D C -1.089 175.283 176.300 0.120 0.000 1.261 189 D CA 0.099 54.191 54.000 0.153 0.000 0.759 189 D CB 1.338 42.209 40.800 0.118 0.000 1.279 189 D HN 0.347 nan 8.370 nan 0.000 0.420 190 S N -0.329 115.456 115.700 0.142 0.000 2.669 190 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 190 S C 0.042 174.693 174.600 0.084 0.000 1.225 190 S CA -0.487 57.789 58.200 0.127 0.000 0.991 190 S CB 1.497 64.822 63.200 0.209 0.000 0.987 190 S HN 0.703 nan 8.310 nan 0.000 0.552 191 C N 0.726 120.079 119.300 0.087 0.000 3.340 191 C HA 0.545 5.005 4.460 -0.000 0.000 0.333 191 C C -1.063 174.005 174.990 0.130 0.000 1.464 191 C CA -0.700 58.366 59.018 0.080 0.000 1.337 191 C CB 1.172 28.936 27.740 0.040 0.000 1.740 191 C HN 1.138 nan 8.230 nan 0.000 0.450 192 Q N 1.338 121.224 119.800 0.143 0.000 2.286 192 Q HA 0.408 4.748 4.340 -0.000 0.000 0.290 192 Q C 0.780 176.973 176.000 0.322 0.000 1.049 192 Q CA 1.009 56.944 55.803 0.221 0.000 0.923 192 Q CB 0.306 29.176 28.738 0.219 0.000 1.183 192 Q HN 1.922 nan 8.270 nan 0.000 0.383 193 G N 2.978 111.987 108.800 0.348 0.000 2.259 193 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 193 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 193 G C 0.366 175.512 174.900 0.411 0.000 1.001 193 G CA 0.183 45.552 45.100 0.449 0.000 0.627 193 G HN 0.686 nan 8.290 nan 0.000 0.501 194 D N 1.111 121.685 120.400 0.290 0.000 2.327 194 D HA 0.190 4.830 4.640 -0.000 0.000 0.205 194 D C 1.345 177.762 176.300 0.196 0.000 0.989 194 D CA 0.770 54.908 54.000 0.230 0.000 0.873 194 D CB 0.057 40.959 40.800 0.169 0.000 0.955 194 D HN 0.362 nan 8.370 nan 0.000 0.515 195 S N -0.160 115.659 115.700 0.198 0.000 2.642 195 S HA 0.221 4.691 4.470 -0.000 0.000 0.308 195 S C 1.591 176.229 174.600 0.063 0.000 1.255 195 S CA 0.899 59.204 58.200 0.174 0.000 1.057 195 S CB 0.640 64.004 63.200 0.273 0.000 0.785 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.307 111.136 108.800 0.047 0.000 2.253 196 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.251 196 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.251 196 G C 0.488 175.431 174.900 0.071 0.000 0.998 196 G CA 0.062 45.166 45.100 0.007 0.000 0.621 196 G HN 1.175 nan 8.290 nan 0.000 0.524 197 G N 1.091 109.959 108.800 0.112 0.000 2.684 197 G HA2 0.522 4.482 3.960 -0.000 0.000 0.255 197 G HA3 0.522 4.482 3.960 -0.000 0.000 0.255 197 G C -1.688 173.294 174.900 0.137 0.000 1.219 197 G CA 0.066 45.244 45.100 0.129 0.000 0.901 197 G HN 0.442 nan 8.290 nan 0.000 0.548 198 P HA 0.374 nan 4.420 nan 0.000 0.284 198 P C -0.927 176.427 177.300 0.090 0.000 1.258 198 P CA -0.487 62.701 63.100 0.147 0.000 0.824 198 P CB 1.993 33.852 31.700 0.265 0.000 1.038 199 V N 2.749 122.692 119.914 0.049 0.000 2.398 199 V HA 0.173 4.293 4.120 -0.000 0.000 0.282 199 V C 0.118 176.212 176.094 -0.001 0.000 1.014 199 V CA -0.630 61.659 62.300 -0.019 0.000 0.838 199 V CB 1.719 33.494 31.823 -0.080 0.000 1.018 199 V HN 0.265 nan 8.190 nan 0.000 0.432 200 V N 3.633 123.544 119.914 -0.006 0.000 2.427 200 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 200 V C -0.111 175.961 176.094 -0.036 0.000 1.034 200 V CA -0.329 61.942 62.300 -0.049 0.000 0.893 200 V CB 1.673 33.445 31.823 -0.085 0.000 0.982 200 V HN 0.947 nan 8.190 nan 0.000 0.452 201 c N 2.669 121.236 118.600 -0.055 0.000 2.381 201 c HA 0.527 5.097 4.570 -0.000 0.000 0.328 201 c C 0.768 174.829 174.090 -0.049 0.000 1.190 201 c CA -0.881 55.416 56.329 -0.052 0.000 1.369 201 c CB 0.228 42.691 42.510 -0.079 0.000 2.029 201 c HN 1.015 nan 8.230 nan 0.000 0.448 202 S N 1.485 117.165 115.700 -0.032 0.000 3.631 202 S HA -0.098 4.371 4.470 -0.000 0.000 0.366 202 S C 1.258 175.839 174.600 -0.032 0.000 0.993 202 S CA 1.581 59.765 58.200 -0.027 0.000 1.167 202 S CB -1.446 61.736 63.200 -0.031 0.000 0.909 202 S HN 2.463 nan 8.310 nan 0.000 0.478 203 G N -0.657 108.121 108.800 -0.037 0.000 2.168 203 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 203 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 203 G C 0.034 174.881 174.900 -0.088 0.000 0.977 203 G CA 0.986 46.054 45.100 -0.054 0.000 0.659 203 G HN 0.610 nan 8.290 nan 0.000 0.533 210 Q N 2.029 121.846 119.800 0.029 0.000 2.376 210 Q HA 0.477 4.817 4.340 -0.000 0.000 0.206 210 Q C 0.659 176.815 176.000 0.260 0.000 0.921 210 Q CA 0.924 56.770 55.803 0.070 0.000 0.911 210 Q CB 1.397 30.104 28.738 -0.052 0.000 1.032 210 Q HN 0.764 nan 8.270 nan 0.000 0.510 211 G N -0.087 108.875 108.800 0.271 0.000 2.694 211 G HA2 0.682 4.642 3.960 -0.000 0.000 0.290 211 G HA3 0.682 4.642 3.960 -0.000 0.000 0.290 211 G C -1.357 173.652 174.900 0.183 0.000 1.386 211 G CA -0.602 44.700 45.100 0.338 0.000 0.872 211 G HN 0.023 nan 8.290 nan 0.000 0.475 212 I N 0.535 121.212 120.570 0.178 0.000 2.499 212 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 212 I C -0.090 176.178 176.117 0.251 0.000 1.048 212 I CA -1.062 60.339 61.300 0.167 0.000 1.062 212 I CB 2.401 40.466 38.000 0.108 0.000 1.238 212 I HN 0.140 nan 8.210 nan 0.000 0.426 213 V N 5.074 125.162 119.914 0.290 0.000 2.509 213 V HA -0.033 4.087 4.120 -0.000 0.000 0.297 213 V C 0.838 177.019 176.094 0.144 0.000 1.014 213 V CA 0.822 63.294 62.300 0.288 0.000 1.127 213 V CB 0.747 32.722 31.823 0.253 0.000 0.925 213 V HN 0.980 nan 8.190 nan 0.000 0.480 214 S N 5.204 120.895 115.700 -0.015 0.000 3.200 214 S HA 0.361 4.831 4.470 -0.000 0.000 0.209 214 S C 0.029 174.733 174.600 0.173 0.000 0.869 214 S CA 0.054 58.355 58.200 0.169 0.000 0.820 214 S CB 0.512 63.809 63.200 0.161 0.000 0.834 214 S HN 0.872 nan 8.310 nan 0.000 0.622 215 W N 0.051 121.186 121.300 -0.274 0.000 2.940 215 W HA 0.661 5.321 4.660 -0.000 0.000 0.394 215 W C -0.531 175.799 176.519 -0.314 0.000 1.155 215 W CA -0.461 56.725 57.345 -0.266 0.000 1.165 215 W CB 0.346 29.644 29.460 -0.270 0.000 1.492 215 W HN 0.669 nan 8.180 nan 0.000 0.593 216 G N 0.295 109.082 108.800 -0.022 0.000 2.355 216 G HA2 0.387 4.347 3.960 -0.000 0.000 0.296 216 G HA3 0.387 4.347 3.960 -0.000 0.000 0.296 216 G C -1.872 173.121 174.900 0.155 0.000 1.507 216 G CA -0.317 44.659 45.100 -0.207 0.000 0.823 216 G HN 0.634 nan 8.290 nan 0.000 0.569 220 C N 0.053 119.386 119.300 0.054 0.000 3.471 220 C HA 0.819 5.279 4.460 -0.000 0.000 0.191 220 C C -0.296 174.723 174.990 0.047 0.000 1.480 220 C CA -0.393 58.654 59.018 0.049 0.000 1.281 220 C CB -0.425 27.339 27.740 0.039 0.000 1.898 220 C HN 0.830 nan 8.230 nan 0.000 0.533 221 Q N 1.066 120.896 119.800 0.050 0.000 2.964 221 Q HA 0.126 4.466 4.340 -0.000 0.000 0.215 221 Q C -1.007 175.012 176.000 0.031 0.000 1.019 221 Q CA -0.187 55.639 55.803 0.037 0.000 0.990 221 Q CB 0.661 29.423 28.738 0.039 0.000 2.131 221 Q HN 0.517 nan 8.270 nan 0.000 0.522 222 K N 2.169 122.581 120.400 0.020 0.000 2.489 222 K HA 0.067 4.387 4.320 -0.000 0.000 0.278 222 K C -0.382 176.210 176.600 -0.012 0.000 1.000 222 K CA 1.252 57.546 56.287 0.013 0.000 1.012 222 K CB -0.055 32.449 32.500 0.008 0.000 0.903 222 K HN 0.794 nan 8.250 nan 0.000 0.485 223 N N 1.852 120.541 118.700 -0.018 0.000 2.753 223 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 223 N C -1.095 174.330 175.510 -0.142 0.000 1.097 223 N CA 0.671 53.681 53.050 -0.067 0.000 0.786 223 N CB -0.302 38.142 38.487 -0.072 0.000 1.137 223 N HN 0.491 nan 8.380 nan 0.000 0.566 224 K N 0.015 120.364 120.400 -0.085 0.000 2.842 224 K HA 0.284 4.604 4.320 -0.000 0.000 0.176 224 K C -2.455 174.177 176.600 0.053 0.000 1.080 224 K CA -1.248 54.986 56.287 -0.089 0.000 0.954 224 K CB 1.274 33.774 32.500 -0.000 0.000 1.203 224 K HN 0.167 nan 8.250 nan 0.000 0.611 225 P HA 0.100 nan 4.420 nan 0.000 0.274 225 P C 0.378 177.707 177.300 0.048 0.000 1.256 225 P CA -0.215 62.935 63.100 0.084 0.000 0.795 225 P CB 0.891 32.634 31.700 0.072 0.000 1.038 226 G N -0.308 108.477 108.800 -0.026 0.000 2.483 226 G HA2 0.415 4.375 3.960 -0.000 0.000 0.248 226 G HA3 0.415 4.375 3.960 -0.000 0.000 0.248 226 G C -0.514 173.994 174.900 -0.653 0.000 1.248 226 G CA -0.397 44.493 45.100 -0.350 0.000 0.838 226 G HN 0.334 nan 8.290 nan 0.000 0.566 227 V N 1.770 120.988 119.914 -1.161 0.000 2.483 227 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 227 V C -0.867 174.464 176.094 -1.271 0.000 1.035 227 V CA -0.570 61.023 62.300 -1.177 0.000 0.896 227 V CB 0.920 31.658 31.823 -1.807 0.000 0.986 227 V HN 0.639 nan 8.190 nan 0.000 0.447 228 Y N 0.494 120.366 120.300 -0.712 0.000 2.499 228 Y HA 0.466 5.015 4.550 -0.000 0.000 0.347 228 Y C 0.688 176.252 175.900 -0.561 0.000 0.987 228 Y CA -0.913 56.767 58.100 -0.699 0.000 1.044 228 Y CB 1.886 39.723 38.460 -1.038 0.000 1.245 228 Y HN 0.509 nan 8.280 nan 0.000 0.461 229 T N 2.468 116.978 114.554 -0.072 0.000 2.799 229 T HA 0.059 4.409 4.350 -0.000 0.000 0.296 229 T C 0.096 174.924 174.700 0.213 0.000 0.947 229 T CA -0.448 61.697 62.100 0.075 0.000 1.141 229 T CB 0.042 68.953 68.868 0.071 0.000 0.891 229 T HN 0.371 nan 8.240 nan 0.000 0.533 230 K N 4.246 124.861 120.400 0.358 0.000 2.110 230 K HA 0.151 4.471 4.320 -0.000 0.000 0.260 230 K C 1.156 178.024 176.600 0.445 0.000 1.126 230 K CA -0.309 56.280 56.287 0.504 0.000 1.005 230 K CB -0.270 32.475 32.500 0.409 0.000 1.336 230 K HN 0.398 nan 8.250 nan 0.000 0.369 231 V N 2.984 123.143 119.914 0.407 0.000 2.453 231 V HA -0.383 3.737 4.120 -0.000 0.000 0.252 231 V C 2.318 178.586 176.094 0.291 0.000 1.068 231 V CA 1.988 64.513 62.300 0.375 0.000 1.070 231 V CB -1.063 30.906 31.823 0.244 0.000 0.664 231 V HN 0.990 nan 8.190 nan 0.000 0.461 232 C N 0.336 119.741 119.300 0.174 0.000 2.409 232 C HA -0.090 4.370 4.460 -0.000 0.000 0.284 232 C C 2.185 177.197 174.990 0.036 0.000 1.354 232 C CA 0.638 59.707 59.018 0.086 0.000 1.787 232 C CB -1.685 26.074 27.740 0.033 0.000 1.900 232 C HN 0.596 nan 8.230 nan 0.000 0.520 233 N N -0.084 118.596 118.700 -0.033 0.000 2.467 233 N HA 0.061 4.801 4.740 -0.000 0.000 0.184 233 N C 0.602 175.876 175.510 -0.394 0.000 1.106 233 N CA 0.872 53.764 53.050 -0.262 0.000 0.892 233 N CB -0.292 37.916 38.487 -0.464 0.000 0.969 233 N HN 0.753 nan 8.380 nan 0.000 0.454 234 Y N -0.991 119.389 120.300 0.133 0.000 2.481 234 Y HA 0.250 4.800 4.550 -0.000 0.000 0.247 234 Y C 1.849 177.898 175.900 0.248 0.000 1.151 234 Y CA -0.291 57.946 58.100 0.230 0.000 1.238 234 Y CB 0.176 38.792 38.460 0.260 0.000 1.179 234 Y HN -0.219 nan 8.280 nan 0.000 0.524 235 V N -0.678 119.380 119.914 0.241 0.000 2.282 235 V HA -0.320 3.799 4.120 -0.000 0.000 0.249 235 V C 2.126 178.292 176.094 0.120 0.000 1.057 235 V CA 2.516 64.908 62.300 0.153 0.000 1.032 235 V CB -0.698 31.175 31.823 0.084 0.000 0.645 235 V HN 0.364 nan 8.190 nan 0.000 0.447 236 S N -1.619 114.156 115.700 0.126 0.000 2.368 236 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 236 S C 1.499 176.170 174.600 0.120 0.000 1.029 236 S CA 1.668 59.923 58.200 0.092 0.000 0.988 236 S CB -0.467 62.785 63.200 0.087 0.000 0.838 236 S HN 0.783 nan 8.310 nan 0.000 0.462 237 W N 2.476 123.815 121.300 0.065 0.000 2.358 237 W HA -0.078 4.582 4.660 -0.000 0.000 0.303 237 W C 1.649 178.181 176.519 0.021 0.000 1.208 237 W CA 1.052 58.442 57.345 0.075 0.000 1.274 237 W CB -0.493 29.093 29.460 0.210 0.000 1.138 237 W HN 0.190 nan 8.180 nan 0.000 0.515 238 I N 0.832 121.391 120.570 -0.018 0.000 2.142 238 I HA -0.361 3.809 4.170 -0.000 0.000 0.240 238 I C 2.406 178.274 176.117 -0.415 0.000 1.078 238 I CA 1.887 62.998 61.300 -0.315 0.000 1.343 238 I CB -0.697 37.286 38.000 -0.028 0.000 1.046 238 I HN -0.055 nan 8.210 nan 0.000 0.405 239 K N 0.494 120.753 120.400 -0.234 0.000 2.057 239 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 239 K C 2.152 178.591 176.600 -0.269 0.000 1.049 239 K CA 1.426 57.574 56.287 -0.232 0.000 0.931 239 K CB -0.223 32.204 32.500 -0.122 0.000 0.714 239 K HN 0.419 nan 8.250 nan 0.000 0.440 240 Q N -0.025 119.628 119.800 -0.245 0.000 2.167 240 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 240 Q C 2.019 177.827 176.000 -0.319 0.000 0.970 240 Q CA 1.526 57.196 55.803 -0.221 0.000 0.855 240 Q CB -0.054 28.597 28.738 -0.144 0.000 0.911 240 Q HN 0.307 nan 8.270 nan 0.000 0.438 241 T N 1.957 116.196 114.554 -0.526 0.000 2.737 241 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 241 T C 1.988 176.355 174.700 -0.554 0.000 1.038 241 T CA 1.345 63.086 62.100 -0.599 0.000 1.144 241 T CB -0.264 67.993 68.868 -1.019 0.000 0.866 241 T HN 0.477 nan 8.240 nan 0.000 0.434 242 I N 0.243 120.359 120.570 -0.757 0.000 2.493 242 I HA 0.081 4.251 4.170 -0.000 0.000 0.254 242 I C 2.548 178.424 176.117 -0.402 0.000 1.160 242 I CA 1.145 61.873 61.300 -0.952 0.000 1.445 242 I CB -0.513 36.652 38.000 -1.392 0.000 1.086 242 I HN 0.112 nan 8.210 nan 0.000 0.433 243 A N 1.026 123.665 122.820 -0.300 0.000 2.014 243 A HA -0.035 4.284 4.320 -0.000 0.000 0.218 243 A C 2.293 179.821 177.584 -0.094 0.000 1.163 243 A CA 1.659 53.603 52.037 -0.155 0.000 0.652 243 A CB -0.566 18.352 19.000 -0.138 0.000 0.808 243 A HN 0.538 nan 8.150 nan 0.000 0.449 244 S N 0.020 115.651 115.700 -0.115 0.000 2.548 244 S HA 0.134 4.604 4.470 -0.000 0.000 0.215 244 S C 0.584 175.184 174.600 -0.001 0.000 0.976 244 S CA -0.341 57.824 58.200 -0.058 0.000 0.908 244 S CB -0.044 63.111 63.200 -0.076 0.000 0.781 244 S HN 0.592 nan 8.310 nan 0.000 0.519 245 N N 0.000 118.724 118.700 0.041 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.154 53.050 0.172 0.000 0.885 245 N CB 0.000 38.672 38.487 0.309 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667