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 2fi3_1_E 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 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.310 61.300 0.016 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 17 V N 4.222 124.156 119.914 0.033 0.000 2.427 17 V HA 0.694 4.814 4.120 0.000 0.000 0.286 17 V C 1.160 177.274 176.094 0.034 0.000 1.034 17 V CA 0.556 62.873 62.300 0.027 0.000 0.893 17 V CB 1.319 33.162 31.823 0.034 0.000 0.982 17 V HN 1.136 nan 8.190 nan 0.000 0.452 18 G N 3.500 112.314 108.800 0.023 0.000 2.153 18 G HA2 -0.157 3.803 3.960 0.000 0.000 0.252 18 G HA3 -0.157 3.803 3.960 0.000 0.000 0.252 18 G C 0.494 175.424 174.900 0.050 0.000 0.994 18 G CA 0.270 45.386 45.100 0.027 0.000 0.698 18 G HN 1.287 nan 8.290 nan 0.000 0.521 19 G N -0.681 108.143 108.800 0.041 0.000 2.641 19 G HA2 0.859 4.819 3.960 0.000 0.000 0.239 19 G HA3 0.859 4.819 3.960 0.000 0.000 0.239 19 G C -0.299 174.672 174.900 0.119 0.000 1.402 19 G CA -0.373 44.758 45.100 0.051 0.000 1.046 19 G HN 1.358 nan 8.290 nan 0.000 0.565 20 Y N -3.463 116.824 120.300 -0.022 0.000 2.615 20 Y HA 0.658 5.208 4.550 0.000 0.000 0.341 20 Y C -0.234 175.644 175.900 -0.037 0.000 1.089 20 Y CA -1.320 56.765 58.100 -0.025 0.000 1.049 20 Y CB 0.679 39.127 38.460 -0.020 0.000 1.296 20 Y HN 0.402 nan 8.280 nan 0.000 0.470 21 T N 1.826 116.435 114.554 0.092 0.000 2.784 21 T HA 0.065 4.415 4.350 0.000 0.000 0.291 21 T C 0.847 175.568 174.700 0.036 0.000 0.942 21 T CA -0.176 61.926 62.100 0.003 0.000 1.161 21 T CB 0.114 69.009 68.868 0.046 0.000 0.885 21 T HN 0.905 nan 8.240 nan 0.000 0.534 22 c N 2.863 121.379 118.600 -0.140 0.000 2.413 22 c HA 0.302 4.872 4.570 0.000 0.000 0.276 22 c C 1.705 175.811 174.090 0.027 0.000 1.236 22 c CA 0.525 56.799 56.329 -0.091 0.000 1.735 22 c CB -1.628 40.761 42.510 -0.202 0.000 2.031 22 c HN 1.231 nan 8.230 nan 0.000 0.474 23 G N -0.995 107.805 108.800 -0.001 0.000 2.742 23 G HA2 0.431 4.391 3.960 0.000 0.000 0.686 23 G HA3 0.431 4.391 3.960 0.000 0.000 0.686 23 G C -0.492 174.410 174.900 0.002 0.000 1.220 23 G CA -0.468 44.644 45.100 0.020 0.000 0.783 23 G HN 1.095 nan 8.290 nan 0.000 0.646 24 A N 1.401 124.232 122.820 0.018 0.000 2.563 24 A HA 0.459 4.779 4.320 0.000 0.000 0.256 24 A C 1.388 178.980 177.584 0.014 0.000 1.056 24 A CA 1.378 53.430 52.037 0.025 0.000 0.775 24 A CB -0.783 18.237 19.000 0.033 0.000 0.973 24 A HN 2.192 nan 8.150 nan 0.000 0.516 25 N N 0.503 119.209 118.700 0.010 0.000 2.714 25 N HA -0.234 4.506 4.740 0.000 0.000 0.250 25 N C 0.791 176.284 175.510 -0.029 0.000 1.117 25 N CA 1.253 54.301 53.050 -0.004 0.000 0.719 25 N CB -1.689 36.808 38.487 0.016 0.000 1.081 25 N HN 0.965 nan 8.380 nan 0.000 0.557 26 T N -4.226 110.302 114.554 -0.044 0.000 3.085 26 T HA 0.155 4.505 4.350 0.000 0.000 0.263 26 T C 0.629 175.277 174.700 -0.086 0.000 1.127 26 T CA 0.568 62.645 62.100 -0.037 0.000 1.103 26 T CB 0.399 69.260 68.868 -0.011 0.000 0.921 26 T HN 0.079 nan 8.240 nan 0.000 0.510 27 V N 3.495 123.294 119.914 -0.191 0.000 2.320 27 V HA 0.282 4.402 4.120 0.000 0.000 0.257 27 V C -1.549 174.259 176.094 -0.477 0.000 0.996 27 V CA -1.688 60.349 62.300 -0.437 0.000 0.928 27 V CB 1.107 32.627 31.823 -0.505 0.000 1.169 27 V HN 0.171 nan 8.190 nan 0.000 0.475 28 P HA -0.182 nan 4.420 nan 0.000 0.223 28 P C 1.049 178.324 177.300 -0.042 0.000 1.144 28 P CA 1.482 64.529 63.100 -0.087 0.000 0.783 28 P CB 0.071 31.787 31.700 0.027 0.000 0.771 29 Y N -1.225 119.100 120.300 0.042 0.000 2.500 29 Y HA 0.364 4.914 4.550 0.000 0.000 0.270 29 Y C 1.241 177.177 175.900 0.060 0.000 1.134 29 Y CA -0.999 57.131 58.100 0.050 0.000 1.293 29 Y CB -1.292 37.193 38.460 0.042 0.000 1.063 29 Y HN -0.133 nan 8.280 nan 0.000 0.534 30 Q N 2.829 122.482 119.800 -0.244 0.000 2.296 30 Q HA 0.429 4.769 4.340 0.000 0.000 0.262 30 Q C -0.467 175.607 176.000 0.123 0.000 0.981 30 Q CA -0.452 55.310 55.803 -0.068 0.000 0.905 30 Q CB 1.186 29.769 28.738 -0.257 0.000 1.186 30 Q HN 0.351 nan 8.270 nan 0.000 0.399 31 V N 0.862 120.892 119.914 0.193 0.000 3.046 31 V HA 0.856 4.976 4.120 0.000 0.000 0.316 31 V C -0.666 175.588 176.094 0.266 0.000 1.104 31 V CA -0.742 61.681 62.300 0.205 0.000 1.006 31 V CB 1.986 33.870 31.823 0.102 0.000 1.058 31 V HN 0.730 nan 8.190 nan 0.000 0.440 32 S N 2.083 117.844 115.700 0.103 0.000 2.472 32 S HA 0.721 5.191 4.470 0.000 0.000 0.303 32 S C -0.761 173.723 174.600 -0.193 0.000 1.099 32 S CA -0.763 57.434 58.200 -0.004 0.000 1.077 32 S CB 0.815 63.847 63.200 -0.281 0.000 1.031 32 S HN 0.795 nan 8.310 nan 0.000 0.487 33 L N 5.167 126.148 121.223 -0.403 0.000 2.264 33 L HA 0.519 4.859 4.340 0.000 0.000 0.289 33 L C 0.595 177.114 176.870 -0.586 0.000 1.044 33 L CA -0.666 53.845 54.840 -0.549 0.000 0.807 33 L CB 0.992 42.529 42.059 -0.869 0.000 1.192 33 L HN 0.679 nan 8.230 nan 0.000 0.425 38 G N 1.168 109.835 108.800 -0.222 0.000 2.195 38 G HA2 -0.129 3.832 3.960 0.000 0.000 0.224 38 G HA3 -0.129 3.832 3.960 0.000 0.000 0.224 38 G C -0.268 174.687 174.900 0.092 0.000 0.990 38 G CA 0.614 45.687 45.100 -0.045 0.000 0.639 38 G HN 1.807 nan 8.290 nan 0.000 0.514 39 Y N -2.585 117.690 120.300 -0.042 0.000 2.765 39 Y HA 0.660 5.210 4.550 0.000 0.000 0.350 39 Y C -0.541 175.372 175.900 0.020 0.000 1.196 39 Y CA -1.244 56.837 58.100 -0.030 0.000 1.119 39 Y CB 0.055 38.496 38.460 -0.032 0.000 1.368 39 Y HN 0.482 nan 8.280 nan 0.000 0.463 40 H N 2.373 121.438 119.070 -0.007 0.000 2.848 40 H HA 0.354 4.910 4.556 0.000 0.000 0.317 40 H C -0.039 175.325 175.328 0.060 0.000 1.046 40 H CA 0.525 56.504 56.048 -0.114 0.000 1.470 40 H CB 0.562 30.210 29.762 -0.190 0.000 1.483 40 H HN 0.658 nan 8.280 nan 0.000 0.548 41 F N 1.211 120.750 119.950 -0.686 0.000 2.834 41 F HA 0.441 4.968 4.527 0.000 0.000 0.332 41 F C -0.572 174.990 175.800 -0.397 0.000 1.056 41 F CA -0.640 57.133 58.000 -0.378 0.000 1.178 41 F CB 0.082 38.904 39.000 -0.297 0.000 1.037 41 F HN 0.469 nan 8.300 nan 0.000 0.580 42 c N 0.422 118.243 118.600 -1.299 0.000 3.306 42 c HA 0.779 5.349 4.570 0.000 0.000 0.335 42 c C 0.545 174.317 174.090 -0.530 0.000 1.382 42 c CA -0.484 55.392 56.329 -0.755 0.000 1.254 42 c CB 1.196 43.252 42.510 -0.757 0.000 1.555 42 c HN 0.691 nan 8.230 nan 0.000 0.463 43 G N -0.302 108.419 108.800 -0.131 0.000 2.705 43 G HA2 0.859 4.820 3.960 0.000 0.000 0.299 43 G HA3 0.859 4.820 3.960 0.000 0.000 0.299 43 G C -0.432 174.462 174.900 -0.010 0.000 1.315 43 G CA 0.090 45.233 45.100 0.071 0.000 1.045 43 G HN 1.458 nan 8.290 nan 0.000 0.517 44 G N -1.780 107.061 108.800 0.068 0.000 2.576 44 G HA2 0.518 4.478 3.960 0.000 0.000 0.290 44 G HA3 0.518 4.478 3.960 0.000 0.000 0.290 44 G C -1.413 173.564 174.900 0.128 0.000 1.442 44 G CA -0.304 44.834 45.100 0.064 0.000 0.792 44 G HN 0.859 nan 8.290 nan 0.000 0.491 45 S N -0.439 115.346 115.700 0.142 0.000 2.561 45 S HA 0.493 4.963 4.470 0.000 0.000 0.303 45 S C -0.676 174.028 174.600 0.173 0.000 1.110 45 S CA -0.492 57.829 58.200 0.203 0.000 1.034 45 S CB 1.647 64.962 63.200 0.192 0.000 1.010 45 S HN 0.739 nan 8.310 nan 0.000 0.482 46 L N 5.178 126.519 121.223 0.197 0.000 2.361 46 L HA 0.408 4.748 4.340 0.000 0.000 0.278 46 L C 0.686 177.642 176.870 0.145 0.000 1.113 46 L CA 0.293 55.230 54.840 0.162 0.000 0.849 46 L CB 0.084 42.237 42.059 0.156 0.000 1.155 46 L HN 0.816 nan 8.230 nan 0.000 0.452 47 I N 1.015 121.667 120.570 0.137 0.000 3.854 47 I HA 0.412 4.582 4.170 0.000 0.000 0.312 47 I C -0.120 176.057 176.117 0.100 0.000 1.273 47 I CA -0.156 61.204 61.300 0.100 0.000 1.298 47 I CB -0.055 37.994 38.000 0.081 0.000 1.071 47 I HN 0.697 nan 8.210 nan 0.000 0.428 48 N N -0.313 118.471 118.700 0.139 0.000 3.227 48 N HA 0.075 4.816 4.740 0.000 0.000 0.241 48 N C 0.393 175.983 175.510 0.133 0.000 1.480 48 N CA -0.084 53.044 53.050 0.130 0.000 0.886 48 N CB 0.668 39.236 38.487 0.136 0.000 1.406 48 N HN -0.086 nan 8.380 nan 0.000 0.514 49 S N -1.172 114.591 115.700 0.104 0.000 2.465 49 S HA -0.197 4.273 4.470 0.000 0.000 0.241 49 S C 0.681 175.307 174.600 0.044 0.000 1.000 49 S CA 1.346 59.588 58.200 0.071 0.000 0.964 49 S CB -0.508 62.723 63.200 0.053 0.000 0.763 49 S HN 0.655 nan 8.310 nan 0.000 0.512 50 Q N -1.308 118.533 119.800 0.068 0.000 2.164 50 Q HA 0.312 4.652 4.340 0.000 0.000 0.226 50 Q C -1.201 174.607 176.000 -0.321 0.000 0.813 50 Q CA -0.277 55.459 55.803 -0.111 0.000 0.978 50 Q CB 0.678 29.341 28.738 -0.126 0.000 1.149 50 Q HN 0.630 nan 8.270 nan 0.000 0.489 51 W N 0.237 121.541 121.300 0.006 0.000 2.883 51 W HA 0.584 5.244 4.660 0.000 0.000 0.335 51 W C -0.908 175.621 176.519 0.017 0.000 1.083 51 W CA -0.675 56.672 57.345 0.003 0.000 1.233 51 W CB 1.492 30.944 29.460 -0.013 0.000 1.412 51 W HN -0.357 nan 8.180 nan 0.000 0.490 52 V N 3.301 123.372 119.914 0.261 0.000 2.656 52 V HA 0.528 4.648 4.120 0.000 0.000 0.307 52 V C -0.647 175.560 176.094 0.188 0.000 1.051 52 V CA -1.127 61.278 62.300 0.174 0.000 0.893 52 V CB 1.900 33.776 31.823 0.088 0.000 0.999 52 V HN 0.282 nan 8.190 nan 0.000 0.426 53 V N 3.567 123.571 119.914 0.150 0.000 2.427 53 V HA 0.730 4.850 4.120 0.000 0.000 0.286 53 V C 0.215 176.366 176.094 0.096 0.000 1.034 53 V CA 0.243 62.623 62.300 0.135 0.000 0.893 53 V CB 1.572 33.470 31.823 0.124 0.000 0.982 53 V HN 0.977 nan 8.190 nan 0.000 0.452 54 S N 2.987 118.731 115.700 0.073 0.000 2.903 54 S HA 0.888 5.359 4.470 0.000 0.000 0.314 54 S C -0.575 174.015 174.600 -0.016 0.000 1.177 54 S CA 0.105 58.315 58.200 0.016 0.000 0.859 54 S CB 1.713 64.897 63.200 -0.027 0.000 1.265 54 S HN 1.078 nan 8.310 nan 0.000 0.584 55 A N 0.455 123.216 122.820 -0.098 0.000 2.295 55 A HA 0.776 5.097 4.320 0.000 0.000 0.318 55 A C 1.155 178.606 177.584 -0.222 0.000 1.134 55 A CA 0.135 52.080 52.037 -0.154 0.000 0.827 55 A CB 0.464 19.319 19.000 -0.241 0.000 1.136 55 A HN 1.333 nan 8.150 nan 0.000 0.493 56 A N 0.786 123.434 122.820 -0.287 0.000 1.933 56 A HA -0.148 4.172 4.320 0.000 0.000 0.218 56 A C 1.712 179.056 177.584 -0.401 0.000 1.175 56 A CA 1.787 53.536 52.037 -0.481 0.000 0.628 56 A CB -0.978 17.337 19.000 -1.142 0.000 0.814 56 A HN 1.070 nan 8.150 nan 0.000 0.444 57 H N -2.086 116.801 119.070 -0.305 0.000 2.563 57 H HA 0.024 4.580 4.556 0.000 0.000 0.272 57 H C 1.214 176.589 175.328 0.078 0.000 1.005 57 H CA 1.099 57.125 56.048 -0.037 0.000 1.171 57 H CB -0.796 29.011 29.762 0.075 0.000 1.351 57 H HN 0.390 nan 8.280 nan 0.000 0.602 58 c N 1.047 119.489 118.600 -0.264 0.000 2.613 58 c HA 0.090 4.660 4.570 0.000 0.000 0.273 58 c C 0.753 174.933 174.090 0.150 0.000 1.304 58 c CA -0.682 55.633 56.329 -0.024 0.000 1.702 58 c CB -2.322 40.093 42.510 -0.158 0.000 1.792 58 c HN 0.525 nan 8.230 nan 0.000 0.588 59 Y N 2.839 123.138 120.300 -0.003 0.000 2.620 59 Y HA 0.312 4.862 4.550 0.000 0.000 0.330 59 Y C 0.357 176.245 175.900 -0.021 0.000 1.186 59 Y CA 0.965 59.070 58.100 0.008 0.000 1.467 59 Y CB 0.034 38.489 38.460 -0.008 0.000 1.262 59 Y HN 0.216 nan 8.280 nan 0.000 0.550 60 K N 3.491 123.394 120.400 -0.828 0.000 2.572 60 K HA 0.265 4.586 4.320 0.000 0.000 0.263 60 K C -1.229 174.939 176.600 -0.721 0.000 0.932 60 K CA -0.770 55.124 56.287 -0.655 0.000 0.838 60 K CB 1.606 33.710 32.500 -0.661 0.000 1.366 60 K HN 0.699 nan 8.250 nan 0.000 0.425 61 S N 0.075 115.494 115.700 -0.468 0.000 2.584 61 S HA 0.522 4.992 4.470 0.000 0.000 0.273 61 S C 0.925 175.385 174.600 -0.234 0.000 1.311 61 S CA 0.442 58.464 58.200 -0.296 0.000 1.034 61 S CB 1.205 64.329 63.200 -0.128 0.000 0.939 61 S HN 0.995 nan 8.310 nan 0.000 0.513 62 G N 1.504 110.200 108.800 -0.173 0.000 2.136 62 G HA2 -0.224 3.737 3.960 0.000 0.000 0.242 62 G HA3 -0.224 3.737 3.960 0.000 0.000 0.242 62 G C -0.006 174.808 174.900 -0.144 0.000 0.989 62 G CA -0.060 44.956 45.100 -0.140 0.000 0.682 62 G HN 0.830 nan 8.290 nan 0.000 0.522 63 I N 0.598 121.080 120.570 -0.147 0.000 2.683 63 I HA 0.149 4.319 4.170 0.000 0.000 0.286 63 I C 0.813 176.872 176.117 -0.098 0.000 1.175 63 I CA 0.635 61.881 61.300 -0.091 0.000 1.429 63 I CB 1.036 38.998 38.000 -0.063 0.000 1.371 63 I HN 0.306 nan 8.210 nan 0.000 0.569 64 Q N 6.044 125.777 119.800 -0.111 0.000 2.325 64 Q HA 0.424 4.764 4.340 0.000 0.000 0.270 64 Q C -1.509 174.393 176.000 -0.164 0.000 1.020 64 Q CA -0.726 54.995 55.803 -0.137 0.000 0.785 64 Q CB 1.994 30.625 28.738 -0.178 0.000 1.259 64 Q HN 0.484 nan 8.270 nan 0.000 0.452 65 V N 4.870 124.711 119.914 -0.122 0.000 2.461 65 V HA 0.378 4.498 4.120 0.000 0.000 0.275 65 V C -0.025 176.015 176.094 -0.089 0.000 1.047 65 V CA -0.268 61.967 62.300 -0.107 0.000 0.955 65 V CB 1.104 32.891 31.823 -0.061 0.000 0.988 65 V HN 0.708 nan 8.190 nan 0.000 0.471 66 R N 5.093 125.520 120.500 -0.121 0.000 2.246 66 R HA 0.620 4.960 4.340 0.000 0.000 0.332 66 R C -1.154 175.183 176.300 0.061 0.000 0.974 66 R CA -0.555 55.513 56.100 -0.054 0.000 0.837 66 R CB 1.143 31.263 30.300 -0.299 0.000 1.145 66 R HN 0.510 nan 8.270 nan 0.000 0.467 70 E N 0.406 120.707 120.200 0.169 0.000 2.313 70 E HA 0.419 4.769 4.350 0.000 0.000 0.272 70 E C 0.038 176.831 176.600 0.322 0.000 1.038 70 E CA -0.203 56.312 56.400 0.190 0.000 0.863 70 E CB 2.593 32.333 29.700 0.066 0.000 1.060 70 E HN 0.202 nan 8.360 nan 0.000 0.402 71 D N 0.690 121.246 120.400 0.261 0.000 3.045 71 D HA -0.065 4.575 4.640 0.000 0.000 0.196 71 D C -0.143 176.357 176.300 0.333 0.000 1.520 71 D CA -0.123 54.056 54.000 0.299 0.000 1.466 71 D CB 0.205 41.094 40.800 0.148 0.000 1.152 71 D HN 0.236 nan 8.370 nan 0.000 0.254 72 N N 1.302 120.102 118.700 0.166 0.000 2.402 72 N HA 0.076 4.816 4.740 0.000 0.000 0.252 72 N C 1.211 176.725 175.510 0.006 0.000 1.118 72 N CA -0.045 53.071 53.050 0.109 0.000 0.945 72 N CB 0.443 38.972 38.487 0.070 0.000 1.147 72 N HN 0.452 nan 8.380 nan 0.000 0.495 73 I N 0.342 120.829 120.570 -0.139 0.000 3.176 73 I HA 0.007 4.177 4.170 0.000 0.000 0.275 73 I C 0.582 176.604 176.117 -0.159 0.000 1.298 73 I CA 0.620 61.725 61.300 -0.324 0.000 1.445 73 I CB -0.077 37.464 38.000 -0.764 0.000 1.075 73 I HN 0.212 nan 8.210 nan 0.000 0.482 74 N N 0.895 119.553 118.700 -0.070 0.000 2.254 74 N HA 0.231 4.972 4.740 0.000 0.000 0.190 74 N C -0.136 175.378 175.510 0.006 0.000 1.107 74 N CA 0.336 53.370 53.050 -0.025 0.000 0.869 74 N CB 1.677 40.160 38.487 -0.006 0.000 0.983 74 N HN 0.208 nan 8.380 nan 0.000 0.487 75 V N 1.060 120.983 119.914 0.015 0.000 2.841 75 V HA 0.297 4.417 4.120 0.000 0.000 0.310 75 V C -0.021 176.093 176.094 0.033 0.000 1.090 75 V CA -0.914 61.402 62.300 0.026 0.000 0.930 75 V CB 2.883 34.720 31.823 0.023 0.000 1.014 75 V HN -0.294 nan 8.190 nan 0.000 0.425 76 V N 3.700 123.629 119.914 0.025 0.000 2.415 76 V HA 0.174 4.294 4.120 0.000 0.000 0.267 76 V C 0.988 177.077 176.094 -0.008 0.000 1.042 76 V CA 0.313 62.614 62.300 0.001 0.000 1.000 76 V CB 0.580 32.386 31.823 -0.029 0.000 1.015 76 V HN 1.028 nan 8.190 nan 0.000 0.478 77 E N 3.460 123.657 120.200 -0.006 0.000 2.476 77 E HA 0.274 4.624 4.350 0.000 0.000 0.199 77 E C 1.635 178.225 176.600 -0.016 0.000 1.021 77 E CA 0.612 57.011 56.400 -0.001 0.000 0.907 77 E CB 0.773 30.485 29.700 0.019 0.000 0.974 77 E HN 1.042 nan 8.360 nan 0.000 0.489 78 G N 1.663 110.438 108.800 -0.040 0.000 2.259 78 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 78 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 78 G C 0.738 175.608 174.900 -0.050 0.000 1.001 78 G CA -0.054 45.017 45.100 -0.049 0.000 0.627 78 G HN 0.172 nan 8.290 nan 0.000 0.501 79 N N 1.270 119.951 118.700 -0.033 0.000 2.235 79 N HA 0.203 4.943 4.740 0.000 0.000 0.209 79 N C 0.051 175.547 175.510 -0.024 0.000 1.122 79 N CA 0.291 53.328 53.050 -0.021 0.000 0.845 79 N CB 0.645 39.134 38.487 0.005 0.000 1.004 79 N HN 0.585 nan 8.380 nan 0.000 0.499 80 E N 0.880 121.039 120.200 -0.068 0.000 2.349 80 E HA 0.237 4.587 4.350 0.000 0.000 0.265 80 E C -0.179 176.340 176.600 -0.136 0.000 1.064 80 E CA 0.152 56.506 56.400 -0.077 0.000 0.886 80 E CB 1.007 30.606 29.700 -0.167 0.000 1.036 80 E HN 0.024 nan 8.360 nan 0.000 0.413 81 Q N 1.698 121.496 119.800 -0.003 0.000 2.275 81 Q HA 0.335 4.675 4.340 0.000 0.000 0.266 81 Q C -1.186 174.973 176.000 0.265 0.000 1.002 81 Q CA -0.202 55.615 55.803 0.024 0.000 0.761 81 Q CB 1.426 30.187 28.738 0.038 0.000 1.255 81 Q HN 0.509 nan 8.270 nan 0.000 0.446 82 F N 4.338 124.267 119.950 -0.035 0.000 2.361 82 F HA 0.537 5.065 4.527 0.000 0.000 0.364 82 F C 0.102 175.875 175.800 -0.045 0.000 1.117 82 F CA -0.893 57.081 58.000 -0.044 0.000 1.071 82 F CB 0.978 39.950 39.000 -0.046 0.000 1.188 82 F HN 0.282 nan 8.300 nan 0.000 0.464 83 I N 2.429 123.067 120.570 0.115 0.000 2.499 83 I HA 0.197 4.367 4.170 0.000 0.000 0.288 83 I C -0.226 175.878 176.117 -0.022 0.000 1.048 83 I CA -0.561 60.758 61.300 0.031 0.000 1.062 83 I CB 2.129 40.132 38.000 0.005 0.000 1.238 83 I HN 0.394 nan 8.210 nan 0.000 0.426 84 S N 3.620 119.300 115.700 -0.034 0.000 2.585 84 S HA 0.443 4.913 4.470 0.000 0.000 0.273 84 S C 0.343 174.892 174.600 -0.084 0.000 1.339 84 S CA -0.643 57.521 58.200 -0.061 0.000 1.028 84 S CB 1.180 64.348 63.200 -0.053 0.000 0.906 84 S HN 0.693 nan 8.310 nan 0.000 0.528 85 A N 1.816 124.580 122.820 -0.094 0.000 2.409 85 A HA 0.401 4.722 4.320 0.000 0.000 0.262 85 A C 1.167 178.686 177.584 -0.108 0.000 1.113 85 A CA -0.328 51.642 52.037 -0.113 0.000 0.790 85 A CB 0.093 19.033 19.000 -0.100 0.000 1.046 85 A HN 0.890 nan 8.150 nan 0.000 0.496 86 S N 1.606 117.222 115.700 -0.140 0.000 2.503 86 S HA 0.236 4.706 4.470 0.000 0.000 0.215 86 S C 0.473 175.019 174.600 -0.090 0.000 1.003 86 S CA 0.240 58.372 58.200 -0.114 0.000 0.910 86 S CB 0.010 63.129 63.200 -0.135 0.000 0.790 86 S HN 0.676 nan 8.310 nan 0.000 0.514 87 K N 0.412 120.745 120.400 -0.112 0.000 2.542 87 K HA 0.546 4.866 4.320 0.000 0.000 0.259 87 K C -1.696 174.916 176.600 0.020 0.000 0.932 87 K CA -0.366 55.904 56.287 -0.029 0.000 0.820 87 K CB 2.317 34.802 32.500 -0.025 0.000 1.345 87 K HN -0.035 nan 8.250 nan 0.000 0.432 88 S N 2.379 118.160 115.700 0.135 0.000 2.652 88 S HA 0.401 4.872 4.470 0.000 0.000 0.252 88 S C -0.568 174.200 174.600 0.280 0.000 1.219 88 S CA -0.626 57.706 58.200 0.220 0.000 1.151 88 S CB 0.113 63.463 63.200 0.249 0.000 1.080 88 S HN 0.398 nan 8.310 nan 0.000 0.481 89 I N 3.049 123.774 120.570 0.257 0.000 2.291 89 I HA 0.288 4.458 4.170 0.000 0.000 0.290 89 I C -0.081 176.195 176.117 0.264 0.000 1.050 89 I CA -0.665 60.776 61.300 0.234 0.000 1.245 89 I CB 0.887 39.021 38.000 0.224 0.000 1.405 89 I HN 0.205 nan 8.210 nan 0.000 0.478 90 V N 5.652 125.672 119.914 0.176 0.000 2.649 90 V HA 0.043 4.163 4.120 0.000 0.000 0.292 90 V C 0.789 177.002 176.094 0.199 0.000 1.055 90 V CA -0.513 61.868 62.300 0.136 0.000 1.023 90 V CB 0.864 32.686 31.823 -0.002 0.000 0.992 90 V HN 0.607 nan 8.190 nan 0.000 0.480 91 H N 7.961 127.059 119.070 0.047 0.000 3.094 91 H HA 0.010 4.566 4.556 0.000 0.000 0.320 91 H C -1.380 173.943 175.328 -0.008 0.000 1.000 91 H CA -0.964 54.994 56.048 -0.150 0.000 1.413 91 H CB 1.501 30.978 29.762 -0.476 0.000 1.405 91 H HN 0.429 nan 8.280 nan 0.000 0.586 92 P HA -0.092 nan 4.420 nan 0.000 0.223 92 P C 0.581 177.932 177.300 0.086 0.000 1.144 92 P CA 0.850 63.932 63.100 -0.030 0.000 0.783 92 P CB 0.431 32.085 31.700 -0.077 0.000 0.771 93 S N -1.914 113.960 115.700 0.289 0.000 2.568 93 S HA 0.097 4.567 4.470 0.000 0.000 0.232 93 S C 0.249 174.955 174.600 0.177 0.000 0.975 93 S CA -0.655 57.681 58.200 0.228 0.000 0.949 93 S CB -0.802 62.532 63.200 0.224 0.000 0.829 93 S HN 0.206 nan 8.310 nan 0.000 0.479 94 Y N 3.444 123.797 120.300 0.088 0.000 2.620 94 Y HA 0.141 4.691 4.550 0.000 0.000 0.330 94 Y C 0.246 176.142 175.900 -0.007 0.000 1.186 94 Y CA 0.130 58.236 58.100 0.011 0.000 1.467 94 Y CB 0.330 38.803 38.460 0.022 0.000 1.262 94 Y HN 0.072 nan 8.280 nan 0.000 0.550 95 N N 3.849 122.140 118.700 -0.683 0.000 2.479 95 N HA 0.041 4.781 4.740 0.000 0.000 0.261 95 N C 0.100 175.036 175.510 -0.956 0.000 0.979 95 N CA 0.111 52.789 53.050 -0.621 0.000 0.930 95 N CB 1.512 39.815 38.487 -0.306 0.000 1.172 95 N HN 0.812 nan 8.380 nan 0.000 0.499 96 S N 2.556 117.742 115.700 -0.856 0.000 2.555 96 S HA -0.073 4.398 4.470 0.000 0.000 0.230 96 S C 1.209 175.629 174.600 -0.301 0.000 0.978 96 S CA 0.472 58.345 58.200 -0.545 0.000 0.934 96 S CB 0.078 63.150 63.200 -0.213 0.000 0.766 96 S HN 0.574 nan 8.310 nan 0.000 0.533 97 N N 2.060 120.584 118.700 -0.294 0.000 2.428 97 N HA -0.032 4.708 4.740 0.000 0.000 0.181 97 N C 1.780 177.129 175.510 -0.268 0.000 1.028 97 N CA 1.988 54.902 53.050 -0.227 0.000 0.877 97 N CB -0.438 37.945 38.487 -0.174 0.000 1.064 97 N HN 0.601 nan 8.380 nan 0.000 0.434 98 T N -1.489 112.903 114.554 -0.268 0.000 3.067 98 T HA 0.203 4.553 4.350 0.000 0.000 0.257 98 T C 1.114 175.624 174.700 -0.317 0.000 1.105 98 T CA 0.397 62.337 62.100 -0.266 0.000 1.104 98 T CB -0.037 68.727 68.868 -0.174 0.000 0.925 98 T HN 0.243 nan 8.240 nan 0.000 0.498 99 L N 0.143 121.187 121.223 -0.298 0.000 4.560 99 L HA -0.176 4.164 4.340 0.000 0.000 0.415 99 L C 0.372 177.251 176.870 0.014 0.000 1.123 99 L CA 0.201 54.945 54.840 -0.159 0.000 0.991 99 L CB -2.626 39.218 42.059 -0.358 0.000 2.127 99 L HN 0.555 nan 8.230 nan 0.000 0.765 100 N N 1.711 120.382 118.700 -0.049 0.000 2.518 100 N HA 0.049 4.789 4.740 0.000 0.000 0.266 100 N C 0.488 176.044 175.510 0.076 0.000 1.196 100 N CA 0.241 53.305 53.050 0.023 0.000 0.947 100 N CB 0.322 38.796 38.487 -0.023 0.000 1.098 100 N HN 0.296 nan 8.380 nan 0.000 0.450 101 N N 1.814 120.554 118.700 0.066 0.000 2.756 101 N HA -0.187 4.553 4.740 0.000 0.000 0.248 101 N C -1.286 174.215 175.510 -0.015 0.000 1.062 101 N CA 0.531 53.526 53.050 -0.092 0.000 0.696 101 N CB -1.070 37.248 38.487 -0.282 0.000 0.946 101 N HN 0.668 nan 8.380 nan 0.000 0.548 102 D N 1.341 121.774 120.400 0.054 0.000 2.608 102 D HA 0.379 5.019 4.640 0.000 0.000 0.224 102 D C 0.071 176.296 176.300 -0.125 0.000 1.123 102 D CA 0.086 54.105 54.000 0.032 0.000 1.030 102 D CB -0.236 40.683 40.800 0.198 0.000 1.093 102 D HN 0.512 nan 8.370 nan 0.000 0.497 103 I N 1.444 121.878 120.570 -0.227 0.000 2.722 103 I HA 0.449 4.619 4.170 0.000 0.000 0.295 103 I C -1.754 174.348 176.117 -0.025 0.000 1.161 103 I CA -0.961 60.237 61.300 -0.170 0.000 1.032 103 I CB 1.876 39.658 38.000 -0.363 0.000 1.244 103 I HN 0.080 nan 8.210 nan 0.000 0.421 104 M N 7.682 127.330 119.600 0.080 0.000 2.433 104 M HA 0.538 5.018 4.480 0.000 0.000 0.290 104 M C -2.275 174.158 176.300 0.223 0.000 1.173 104 M CA -0.637 54.768 55.300 0.175 0.000 0.905 104 M CB 2.255 34.912 32.600 0.096 0.000 1.692 104 M HN 0.494 nan 8.290 nan 0.000 0.462 105 L N 5.401 126.793 121.223 0.281 0.000 2.322 105 L HA 0.613 4.953 4.340 0.000 0.000 0.281 105 L C -1.068 176.014 176.870 0.353 0.000 1.014 105 L CA -0.676 54.347 54.840 0.304 0.000 0.815 105 L CB 1.876 44.057 42.059 0.204 0.000 1.247 105 L HN 0.681 nan 8.230 nan 0.000 0.421 106 I N 3.382 124.128 120.570 0.293 0.000 2.406 106 I HA 0.332 4.502 4.170 0.000 0.000 0.290 106 I C -0.141 175.868 176.117 -0.180 0.000 0.999 106 I CA -0.565 60.784 61.300 0.082 0.000 1.124 106 I CB 2.007 40.019 38.000 0.020 0.000 1.289 106 I HN 0.533 nan 8.210 nan 0.000 0.441 107 K N 6.851 126.900 120.400 -0.584 0.000 2.172 107 K HA 0.557 4.877 4.320 0.000 0.000 0.276 107 K C -0.962 175.306 176.600 -0.553 0.000 1.013 107 K CA -0.590 55.006 56.287 -1.151 0.000 0.913 107 K CB 1.068 32.716 32.500 -1.420 0.000 1.055 107 K HN 0.551 nan 8.250 nan 0.000 0.461 108 L N 4.840 125.774 121.223 -0.481 0.000 2.305 108 L HA 0.169 4.510 4.340 0.000 0.000 0.281 108 L C 1.510 178.247 176.870 -0.221 0.000 1.085 108 L CA -0.203 54.484 54.840 -0.256 0.000 0.813 108 L CB 1.133 43.089 42.059 -0.173 0.000 1.157 108 L HN 0.809 nan 8.230 nan 0.000 0.436 109 K N 1.574 121.885 120.400 -0.149 0.000 2.152 109 K HA -0.123 4.197 4.320 0.000 0.000 0.206 109 K C 0.468 177.015 176.600 -0.088 0.000 1.048 109 K CA 1.204 57.425 56.287 -0.111 0.000 0.933 109 K CB 0.240 32.695 32.500 -0.076 0.000 0.721 109 K HN 0.753 nan 8.250 nan 0.000 0.447 110 S N -1.187 114.467 115.700 -0.077 0.000 2.549 110 S HA 0.651 5.122 4.470 0.000 0.000 0.280 110 S C -0.749 173.819 174.600 -0.054 0.000 1.109 110 S CA -0.955 57.212 58.200 -0.054 0.000 0.905 110 S CB 1.957 65.137 63.200 -0.033 0.000 1.081 110 S HN 0.214 nan 8.310 nan 0.000 0.477 111 A N 1.775 124.571 122.820 -0.039 0.000 2.511 111 A HA 0.614 4.934 4.320 0.000 0.000 0.242 111 A C 0.819 178.396 177.584 -0.011 0.000 1.069 111 A CA 0.021 52.044 52.037 -0.025 0.000 0.763 111 A CB -0.668 18.328 19.000 -0.006 0.000 1.001 111 A HN 1.680 nan 8.150 nan 0.000 0.498 112 A N 2.758 125.577 122.820 -0.002 0.000 2.425 112 A HA 0.501 4.821 4.320 0.000 0.000 0.249 112 A C 0.693 178.287 177.584 0.017 0.000 1.084 112 A CA -0.127 51.917 52.037 0.012 0.000 0.781 112 A CB 0.004 19.019 19.000 0.025 0.000 1.019 112 A HN 0.938 nan 8.150 nan 0.000 0.490 113 S N 2.077 117.786 115.700 0.015 0.000 2.405 113 S HA 0.328 4.798 4.470 0.000 0.000 0.291 113 S C 0.015 174.629 174.600 0.023 0.000 1.137 113 S CA -0.241 57.968 58.200 0.015 0.000 1.061 113 S CB -0.253 62.951 63.200 0.006 0.000 1.001 113 S HN 0.495 nan 8.310 nan 0.000 0.507 114 L N 4.844 126.084 121.223 0.028 0.000 2.367 114 L HA 0.367 4.707 4.340 0.000 0.000 0.275 114 L C 0.417 177.305 176.870 0.030 0.000 1.129 114 L CA -0.336 54.525 54.840 0.035 0.000 0.839 114 L CB 0.015 42.098 42.059 0.040 0.000 1.133 114 L HN 0.708 nan 8.230 nan 0.000 0.453 115 N N -0.804 117.916 118.700 0.033 0.000 3.344 115 N HA 0.170 4.910 4.740 0.000 0.000 0.296 115 N C 0.317 175.847 175.510 0.033 0.000 1.571 115 N CA -0.276 52.790 53.050 0.028 0.000 0.844 115 N CB 0.519 39.018 38.487 0.020 0.000 1.718 115 N HN 0.303 nan 8.380 nan 0.000 0.589 116 S N -0.926 114.791 115.700 0.028 0.000 2.442 116 S HA -0.077 4.393 4.470 0.000 0.000 0.236 116 S C 1.092 175.711 174.600 0.032 0.000 1.007 116 S CA 0.643 58.862 58.200 0.031 0.000 0.965 116 S CB -0.445 62.770 63.200 0.025 0.000 0.773 116 S HN 0.560 nan 8.310 nan 0.000 0.504 117 R N 0.015 120.532 120.500 0.029 0.000 2.308 117 R HA 0.345 4.685 4.340 0.000 0.000 0.202 117 R C -0.677 175.645 176.300 0.036 0.000 0.898 117 R CA 0.136 56.252 56.100 0.028 0.000 1.046 117 R CB 0.682 30.997 30.300 0.025 0.000 1.026 117 R HN 0.272 nan 8.270 nan 0.000 0.512 118 V N 1.314 121.254 119.914 0.044 0.000 2.398 118 V HA 0.594 4.714 4.120 0.000 0.000 0.282 118 V C -0.710 175.426 176.094 0.070 0.000 1.014 118 V CA -0.729 61.605 62.300 0.057 0.000 0.838 118 V CB 1.267 33.121 31.823 0.051 0.000 1.018 118 V HN 0.203 nan 8.190 nan 0.000 0.432 119 A N 3.339 126.217 122.820 0.096 0.000 2.515 119 A HA 0.952 5.272 4.320 0.000 0.000 0.296 119 A C -0.051 177.629 177.584 0.160 0.000 1.094 119 A CA -0.399 51.706 52.037 0.114 0.000 0.718 119 A CB 2.039 21.106 19.000 0.112 0.000 1.307 119 A HN 0.905 nan 8.150 nan 0.000 0.408 120 S N 0.082 115.857 115.700 0.125 0.000 2.632 120 S HA 0.671 5.141 4.470 0.000 0.000 0.271 120 S C -0.277 174.369 174.600 0.077 0.000 1.260 120 S CA -0.319 57.950 58.200 0.116 0.000 1.010 120 S CB 0.992 64.240 63.200 0.081 0.000 0.965 120 S HN 1.217 nan 8.310 nan 0.000 0.534 121 I N 1.500 122.069 120.570 -0.002 0.000 2.441 121 I HA 0.497 4.667 4.170 0.000 0.000 0.295 121 I C 0.208 176.261 176.117 -0.106 0.000 0.994 121 I CA -0.214 60.976 61.300 -0.183 0.000 1.144 121 I CB 1.893 39.544 38.000 -0.582 0.000 1.314 121 I HN 0.858 nan 8.210 nan 0.000 0.445 122 S N 6.417 122.058 115.700 -0.099 0.000 2.576 122 S HA 0.447 4.917 4.470 0.000 0.000 0.276 122 S C -0.094 174.473 174.600 -0.055 0.000 1.339 122 S CA -0.472 57.694 58.200 -0.056 0.000 1.039 122 S CB 0.181 63.355 63.200 -0.045 0.000 0.902 122 S HN 0.549 nan 8.310 nan 0.000 0.516 123 L N 5.528 126.736 121.223 -0.025 0.000 2.418 123 L HA 0.446 4.786 4.340 0.000 0.000 0.265 123 L C -1.727 175.138 176.870 -0.009 0.000 1.143 123 L CA -2.129 52.708 54.840 -0.005 0.000 0.809 123 L CB 0.782 42.849 42.059 0.014 0.000 1.124 123 L HN 0.560 nan 8.230 nan 0.000 0.456 124 P HA 0.123 nan 4.420 nan 0.000 0.274 124 P C -0.712 176.585 177.300 -0.005 0.000 1.231 124 P CA -0.330 62.764 63.100 -0.011 0.000 0.790 124 P CB 0.997 32.689 31.700 -0.012 0.000 0.951 128 c N 2.008 120.574 118.600 -0.057 0.000 2.657 128 c HA 0.782 5.352 4.570 0.000 0.000 0.404 128 c C 1.434 175.456 174.090 -0.114 0.000 1.291 128 c CA 0.285 56.559 56.329 -0.092 0.000 2.218 128 c CB -0.220 42.237 42.510 -0.090 0.000 2.687 128 c HN 1.115 nan 8.230 nan 0.000 0.634 129 A N 2.539 125.255 122.820 -0.174 0.000 2.327 129 A HA 0.601 4.921 4.320 0.000 0.000 0.283 129 A C 0.474 177.957 177.584 -0.168 0.000 1.127 129 A CA -0.175 51.759 52.037 -0.172 0.000 0.810 129 A CB 0.343 19.213 19.000 -0.216 0.000 1.066 129 A HN 1.090 nan 8.150 nan 0.000 0.492 133 G N 0.627 109.396 108.800 -0.052 0.000 2.234 133 G HA2 -0.097 3.863 3.960 0.000 0.000 0.235 133 G HA3 -0.097 3.863 3.960 0.000 0.000 0.235 133 G C 0.519 175.390 174.900 -0.048 0.000 0.997 133 G CA 0.578 45.651 45.100 -0.046 0.000 0.623 133 G HN 1.736 nan 8.290 nan 0.000 0.514 134 T N 3.225 117.743 114.554 -0.060 0.000 2.853 134 T HA 0.407 4.757 4.350 0.000 0.000 0.298 134 T C 0.339 175.007 174.700 -0.054 0.000 0.978 134 T CA 0.223 62.288 62.100 -0.058 0.000 1.152 134 T CB 1.192 70.011 68.868 -0.080 0.000 0.914 134 T HN 0.264 nan 8.240 nan 0.000 0.539 135 Q N 1.789 121.570 119.800 -0.031 0.000 2.314 135 Q HA 0.343 4.683 4.340 0.000 0.000 0.258 135 Q C -0.389 175.603 176.000 -0.013 0.000 0.954 135 Q CA -0.048 55.747 55.803 -0.014 0.000 0.890 135 Q CB 0.970 29.716 28.738 0.014 0.000 1.210 135 Q HN 0.757 nan 8.270 nan 0.000 0.410 136 c N 1.911 120.505 118.600 -0.010 0.000 3.044 136 c HA 0.629 5.199 4.570 0.000 0.000 0.315 136 c C -0.566 173.537 174.090 0.022 0.000 1.320 136 c CA -0.928 55.396 56.329 -0.008 0.000 1.582 136 c CB 1.430 43.917 42.510 -0.039 0.000 2.039 136 c HN 0.761 nan 8.230 nan 0.000 0.466 137 L N 2.128 123.370 121.223 0.033 0.000 2.305 137 L HA 0.723 5.063 4.340 0.000 0.000 0.284 137 L C -0.864 176.022 176.870 0.027 0.000 1.013 137 L CA -0.013 54.859 54.840 0.052 0.000 0.819 137 L CB 0.364 42.476 42.059 0.089 0.000 1.227 137 L HN 0.577 nan 8.230 nan 0.000 0.417 138 I N 4.348 124.917 120.570 -0.003 0.000 2.441 138 I HA 0.619 4.789 4.170 0.000 0.000 0.295 138 I C -0.244 175.839 176.117 -0.057 0.000 0.994 138 I CA -0.345 60.946 61.300 -0.016 0.000 1.144 138 I CB 1.929 39.919 38.000 -0.017 0.000 1.314 138 I HN 0.748 nan 8.210 nan 0.000 0.445 139 S N 3.410 119.070 115.700 -0.066 0.000 2.618 139 S HA 1.015 5.485 4.470 0.000 0.000 0.277 139 S C -0.506 173.983 174.600 -0.186 0.000 1.138 139 S CA -0.730 57.361 58.200 -0.182 0.000 0.844 139 S CB 2.552 65.595 63.200 -0.262 0.000 1.127 139 S HN 1.118 nan 8.310 nan 0.000 0.474 140 G N -0.448 108.150 108.800 -0.336 0.000 2.316 140 G HA2 0.369 4.329 3.960 0.000 0.000 0.296 140 G HA3 0.369 4.329 3.960 0.000 0.000 0.296 140 G C -1.448 173.236 174.900 -0.360 0.000 1.399 140 G CA -0.818 44.112 45.100 -0.283 0.000 0.833 140 G HN 0.644 nan 8.290 nan 0.000 0.565 141 W N 1.290 122.550 121.300 -0.067 0.000 3.067 141 W HA 0.407 5.067 4.660 0.000 0.000 0.417 141 W C 1.032 177.555 176.519 0.007 0.000 1.029 141 W CA -0.108 57.146 57.345 -0.151 0.000 1.992 141 W CB 0.856 30.009 29.460 -0.512 0.000 1.122 141 W HN 0.810 nan 8.180 nan 0.000 0.681 142 G N 1.101 110.060 108.800 0.265 0.000 2.621 142 G HA2 -0.056 3.905 3.960 0.000 0.000 0.271 142 G HA3 -0.056 3.905 3.960 0.000 0.000 0.271 142 G C 0.048 175.124 174.900 0.293 0.000 1.236 142 G CA -0.446 44.851 45.100 0.328 0.000 0.958 142 G HN -0.057 nan 8.290 nan 0.000 0.512 143 N N -0.657 118.212 118.700 0.281 0.000 2.356 143 N HA -0.024 4.717 4.740 0.000 0.000 0.252 143 N C 1.498 177.004 175.510 -0.006 0.000 1.241 143 N CA 0.795 53.842 53.050 -0.004 0.000 0.861 143 N CB 0.919 39.382 38.487 -0.041 0.000 1.075 143 N HN 0.482 nan 8.380 nan 0.000 0.461 144 T N -1.311 113.205 114.554 -0.064 0.000 3.069 144 T HA 0.181 4.531 4.350 0.000 0.000 0.252 144 T C 0.116 174.795 174.700 -0.036 0.000 1.053 144 T CA -0.207 61.875 62.100 -0.030 0.000 0.964 144 T CB 0.043 68.898 68.868 -0.023 0.000 1.005 144 T HN 0.190 nan 8.240 nan 0.000 0.532 145 K N 1.431 121.795 120.400 -0.060 0.000 2.270 145 K HA 0.562 4.882 4.320 0.000 0.000 0.255 145 K C 1.318 177.905 176.600 -0.022 0.000 0.936 145 K CA -0.125 56.136 56.287 -0.044 0.000 0.809 145 K CB 1.612 34.073 32.500 -0.066 0.000 1.131 145 K HN 0.379 nan 8.250 nan 0.000 0.427 146 S N 0.005 115.702 115.700 -0.004 0.000 2.387 146 S HA -0.016 4.454 4.470 0.000 0.000 0.226 146 S C 1.019 175.624 174.600 0.008 0.000 1.026 146 S CA 0.713 58.919 58.200 0.011 0.000 0.972 146 S CB 0.115 63.325 63.200 0.016 0.000 0.814 146 S HN 0.455 nan 8.310 nan 0.000 0.477 147 S N 0.270 115.969 115.700 -0.001 0.000 2.733 147 S HA 0.643 5.113 4.470 0.000 0.000 0.307 147 S C -0.047 174.545 174.600 -0.013 0.000 1.127 147 S CA 0.160 58.359 58.200 -0.001 0.000 1.097 147 S CB 0.433 63.635 63.200 0.003 0.000 1.003 147 S HN 1.318 nan 8.310 nan 0.000 0.477 148 G N 2.676 111.465 108.800 -0.017 0.000 2.352 148 G HA2 0.148 4.108 3.960 0.000 0.000 0.324 148 G HA3 0.148 4.108 3.960 0.000 0.000 0.324 148 G C -0.765 174.095 174.900 -0.067 0.000 1.249 148 G CA -0.213 44.868 45.100 -0.031 0.000 1.053 148 G HN 1.463 nan 8.290 nan 0.000 0.492 149 T N -2.614 111.879 114.554 -0.101 0.000 2.991 149 T HA 0.762 5.113 4.350 0.000 0.000 0.303 149 T C -0.577 173.958 174.700 -0.275 0.000 1.015 149 T CA 0.146 62.114 62.100 -0.221 0.000 1.007 149 T CB 1.750 70.528 68.868 -0.150 0.000 1.034 149 T HN 1.970 nan 8.240 nan 0.000 0.446 150 S N 2.016 117.439 115.700 -0.461 0.000 2.599 150 S HA 0.507 4.977 4.470 0.000 0.000 0.269 150 S C -1.864 172.503 174.600 -0.387 0.000 1.135 150 S CA -0.753 57.259 58.200 -0.314 0.000 1.027 150 S CB 0.380 63.498 63.200 -0.136 0.000 1.129 150 S HN 0.600 nan 8.310 nan 0.000 0.458 151 Y N 4.740 125.071 120.300 0.052 0.000 2.328 151 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 151 Y C -1.559 174.380 175.900 0.065 0.000 1.008 151 Y CA -1.847 56.293 58.100 0.068 0.000 1.129 151 Y CB 0.732 39.238 38.460 0.077 0.000 1.185 151 Y HN 0.470 nan 8.280 nan 0.000 0.476 152 P HA 0.131 nan 4.420 nan 0.000 0.274 152 P C -0.384 177.035 177.300 0.198 0.000 1.237 152 P CA -0.204 62.994 63.100 0.164 0.000 0.793 152 P CB 1.833 33.608 31.700 0.126 0.000 0.977 153 D N -0.321 120.171 120.400 0.153 0.000 2.197 153 D HA -0.007 4.633 4.640 0.000 0.000 0.212 153 D C 0.880 177.318 176.300 0.231 0.000 0.963 153 D CA 1.022 55.103 54.000 0.136 0.000 0.864 153 D CB -0.046 40.807 40.800 0.089 0.000 1.009 153 D HN 0.297 nan 8.370 nan 0.000 0.479 154 V N -0.237 119.806 119.914 0.214 0.000 2.973 154 V HA 0.384 4.504 4.120 0.000 0.000 0.314 154 V C 0.184 176.347 176.094 0.116 0.000 1.066 154 V CA -1.229 61.211 62.300 0.234 0.000 1.021 154 V CB 1.474 33.360 31.823 0.105 0.000 1.076 154 V HN -0.086 nan 8.190 nan 0.000 0.462 155 L N 3.021 124.194 121.223 -0.084 0.000 2.453 155 L HA 0.368 4.708 4.340 0.000 0.000 0.272 155 L C 0.227 176.834 176.870 -0.439 0.000 1.182 155 L CA 0.702 55.123 54.840 -0.699 0.000 0.858 155 L CB -0.119 41.485 42.059 -0.757 0.000 1.120 155 L HN 0.744 nan 8.230 nan 0.000 0.474 156 K N 3.998 124.111 120.400 -0.478 0.000 2.156 156 K HA 0.519 4.839 4.320 0.000 0.000 0.254 156 K C -1.022 175.319 176.600 -0.432 0.000 0.950 156 K CA -0.400 55.673 56.287 -0.358 0.000 0.849 156 K CB 1.647 34.012 32.500 -0.226 0.000 1.100 156 K HN 0.615 nan 8.250 nan 0.000 0.434 157 c N 1.736 119.979 118.600 -0.595 0.000 2.707 157 c HA 0.698 5.268 4.570 0.000 0.000 0.313 157 c C -0.992 172.735 174.090 -0.603 0.000 1.209 157 c CA -0.813 55.106 56.329 -0.683 0.000 1.635 157 c CB 1.371 43.283 42.510 -0.998 0.000 2.206 157 c HN 0.755 nan 8.230 nan 0.000 0.485 158 L N 2.900 123.985 121.223 -0.231 0.000 2.505 158 L HA 0.543 4.884 4.340 0.000 0.000 0.266 158 L C -1.246 175.701 176.870 0.128 0.000 0.954 158 L CA -0.186 54.669 54.840 0.025 0.000 0.852 158 L CB 1.279 43.364 42.059 0.043 0.000 1.282 158 L HN 0.463 nan 8.230 nan 0.000 0.403 159 K N 4.097 124.640 120.400 0.238 0.000 2.248 159 K HA 0.865 5.185 4.320 0.000 0.000 0.281 159 K C -0.797 175.941 176.600 0.230 0.000 1.054 159 K CA -0.226 56.181 56.287 0.199 0.000 0.903 159 K CB 1.587 34.207 32.500 0.199 0.000 1.077 159 K HN 0.753 nan 8.250 nan 0.000 0.474 160 A N 4.849 127.738 122.820 0.116 0.000 2.549 160 A HA 0.654 4.974 4.320 0.000 0.000 0.297 160 A C -2.788 174.731 177.584 -0.109 0.000 1.061 160 A CA -1.384 50.653 52.037 0.001 0.000 0.690 160 A CB 1.995 20.996 19.000 0.002 0.000 1.287 160 A HN 0.396 nan 8.150 nan 0.000 0.402 161 P HA 0.448 nan 4.420 nan 0.000 0.290 161 P C -0.548 176.682 177.300 -0.115 0.000 1.275 161 P CA -0.372 62.631 63.100 -0.161 0.000 0.841 161 P CB 0.986 32.573 31.700 -0.188 0.000 1.042 162 I N 2.673 123.202 120.570 -0.069 0.000 2.588 162 I HA 0.127 4.297 4.170 0.000 0.000 0.283 162 I C 0.972 177.083 176.117 -0.011 0.000 1.119 162 I CA 0.001 61.290 61.300 -0.018 0.000 1.419 162 I CB -0.419 37.505 38.000 -0.126 0.000 1.394 162 I HN 0.261 nan 8.210 nan 0.000 0.562 163 L N 4.741 126.000 121.223 0.059 0.000 2.334 163 L HA 0.375 4.715 4.340 0.000 0.000 0.270 163 L C 0.744 177.645 176.870 0.052 0.000 1.018 163 L CA -0.779 54.083 54.840 0.036 0.000 0.811 163 L CB 1.667 43.751 42.059 0.042 0.000 1.271 163 L HN 0.698 nan 8.230 nan 0.000 0.443 164 S N -1.279 114.439 115.700 0.030 0.000 2.573 164 S HA -0.051 4.419 4.470 0.000 0.000 0.277 164 S C 0.562 175.196 174.600 0.056 0.000 1.346 164 S CA -0.321 57.897 58.200 0.031 0.000 1.034 164 S CB 1.093 64.304 63.200 0.018 0.000 0.879 164 S HN 0.761 nan 8.310 nan 0.000 0.528 165 D N 1.691 122.124 120.400 0.055 0.000 2.178 165 D HA -0.150 4.491 4.640 0.000 0.000 0.201 165 D C 2.121 178.459 176.300 0.063 0.000 0.980 165 D CA 1.798 55.840 54.000 0.072 0.000 0.842 165 D CB -0.297 40.539 40.800 0.061 0.000 0.948 165 D HN 0.675 nan 8.370 nan 0.000 0.472 166 S N -0.599 115.127 115.700 0.044 0.000 2.368 166 S HA -0.214 4.256 4.470 0.000 0.000 0.225 166 S C 2.172 176.795 174.600 0.038 0.000 1.030 166 S CA 1.525 59.747 58.200 0.037 0.000 0.999 166 S CB -0.930 62.285 63.200 0.025 0.000 0.844 166 S HN 0.347 nan 8.310 nan 0.000 0.459 167 S N 0.609 116.330 115.700 0.036 0.000 2.387 167 S HA -0.097 4.373 4.470 0.000 0.000 0.226 167 S C 2.125 176.751 174.600 0.043 0.000 1.026 167 S CA 0.767 58.984 58.200 0.028 0.000 0.972 167 S CB -1.303 61.910 63.200 0.021 0.000 0.814 167 S HN 0.669 nan 8.310 nan 0.000 0.477 168 c N 2.064 120.710 118.600 0.076 0.000 2.432 168 c HA 0.084 4.654 4.570 0.000 0.000 0.277 168 c C 2.731 176.915 174.090 0.157 0.000 1.249 168 c CA 1.154 57.559 56.329 0.126 0.000 1.725 168 c CB -1.210 41.379 42.510 0.130 0.000 2.028 168 c HN 0.659 nan 8.230 nan 0.000 0.477 169 K N 0.295 120.766 120.400 0.118 0.000 2.211 169 K HA -0.060 4.260 4.320 0.000 0.000 0.203 169 K C 2.216 178.867 176.600 0.086 0.000 1.050 169 K CA 1.515 57.874 56.287 0.120 0.000 0.945 169 K CB -0.150 32.403 32.500 0.089 0.000 0.732 169 K HN 0.422 nan 8.250 nan 0.000 0.451 170 S N 0.819 116.547 115.700 0.046 0.000 2.387 170 S HA -0.079 4.391 4.470 0.000 0.000 0.226 170 S C 2.050 176.629 174.600 -0.036 0.000 1.026 170 S CA 1.073 59.280 58.200 0.010 0.000 0.972 170 S CB -0.036 63.165 63.200 0.001 0.000 0.814 170 S HN 0.411 nan 8.310 nan 0.000 0.477 171 A N 0.010 122.782 122.820 -0.080 0.000 1.968 171 A HA 0.083 4.404 4.320 0.000 0.000 0.217 171 A C 0.385 177.684 177.584 -0.474 0.000 1.169 171 A CA 0.845 52.703 52.037 -0.300 0.000 0.638 171 A CB -0.265 18.509 19.000 -0.376 0.000 0.812 171 A HN 0.555 nan 8.150 nan 0.000 0.446 172 Y N -0.644 119.688 120.300 0.052 0.000 2.584 172 Y HA 0.330 4.880 4.550 0.000 0.000 0.358 172 Y C -2.755 173.207 175.900 0.104 0.000 1.028 172 Y CA -2.740 55.425 58.100 0.108 0.000 1.148 172 Y CB 0.636 39.203 38.460 0.178 0.000 1.126 172 Y HN 0.087 nan 8.280 nan 0.000 0.658 173 P HA 0.016 nan 4.420 nan 0.000 0.260 173 P C 0.933 178.304 177.300 0.119 0.000 1.185 173 P CA 1.445 64.613 63.100 0.113 0.000 0.763 173 P CB 0.600 32.340 31.700 0.067 0.000 0.776 174 G N 3.238 112.098 108.800 0.100 0.000 2.179 174 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 174 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 174 G C 0.610 175.559 174.900 0.082 0.000 1.010 174 G CA 0.302 45.447 45.100 0.075 0.000 0.736 174 G HN 0.594 nan 8.290 nan 0.000 0.513 175 Q N -1.272 118.615 119.800 0.145 0.000 2.245 175 Q HA 0.314 4.654 4.340 0.000 0.000 0.250 175 Q C 0.742 176.871 176.000 0.214 0.000 0.830 175 Q CA -0.221 55.673 55.803 0.152 0.000 0.950 175 Q CB 1.049 29.940 28.738 0.254 0.000 1.124 175 Q HN 0.496 nan 8.270 nan 0.000 0.502 176 I N 2.991 123.690 120.570 0.216 0.000 2.337 176 I HA 0.127 4.297 4.170 0.000 0.000 0.291 176 I C 0.894 177.090 176.117 0.131 0.000 1.046 176 I CA 0.209 61.625 61.300 0.194 0.000 1.324 176 I CB 0.390 38.492 38.000 0.171 0.000 1.409 176 I HN 0.097 nan 8.210 nan 0.000 0.494 177 T N 1.644 116.274 114.554 0.126 0.000 2.884 177 T HA 0.235 4.586 4.350 0.000 0.000 0.277 177 T C 1.271 176.024 174.700 0.088 0.000 0.976 177 T CA -0.166 61.985 62.100 0.086 0.000 0.956 177 T CB 1.124 70.033 68.868 0.068 0.000 1.113 177 T HN 0.575 nan 8.240 nan 0.000 0.554 178 S N 0.085 115.821 115.700 0.059 0.000 2.507 178 S HA -0.048 4.422 4.470 0.000 0.000 0.235 178 S C 1.010 175.649 174.600 0.065 0.000 0.988 178 S CA 0.174 58.404 58.200 0.049 0.000 0.944 178 S CB -0.610 62.598 63.200 0.013 0.000 0.762 178 S HN 0.705 nan 8.310 nan 0.000 0.526 179 N N 0.829 119.584 118.700 0.092 0.000 2.251 179 N HA 0.378 5.118 4.740 0.000 0.000 0.217 179 N C -0.471 175.173 175.510 0.224 0.000 1.124 179 N CA 0.219 53.360 53.050 0.152 0.000 0.843 179 N CB 0.323 38.917 38.487 0.177 0.000 1.024 179 N HN 0.519 nan 8.380 nan 0.000 0.501 180 M N 0.348 120.067 119.600 0.199 0.000 2.572 180 M HA 0.489 4.969 4.480 0.000 0.000 0.299 180 M C -1.296 175.148 176.300 0.239 0.000 1.205 180 M CA -1.042 54.362 55.300 0.173 0.000 0.876 180 M CB 2.609 35.290 32.600 0.135 0.000 1.728 180 M HN -0.027 nan 8.290 nan 0.000 0.458 181 F N -0.850 119.143 119.950 0.071 0.000 2.619 181 F HA 0.785 5.312 4.527 0.000 0.000 0.308 181 F C -1.572 174.277 175.800 0.081 0.000 1.097 181 F CA -1.184 56.854 58.000 0.064 0.000 0.953 181 F CB 0.728 39.764 39.000 0.061 0.000 1.287 181 F HN 0.505 nan 8.300 nan 0.000 0.446 182 c N 2.445 121.175 118.600 0.216 0.000 2.364 182 c HA 0.934 5.504 4.570 0.000 0.000 0.356 182 c C 0.134 174.389 174.090 0.274 0.000 1.201 182 c CA 0.068 56.476 56.329 0.133 0.000 2.227 182 c CB 0.657 43.231 42.510 0.108 0.000 2.387 182 c HN 1.084 nan 8.230 nan 0.000 0.546 183 A N 2.168 125.126 122.820 0.229 0.000 2.547 183 A HA 0.606 4.926 4.320 0.000 0.000 0.279 183 A C -1.469 176.161 177.584 0.076 0.000 1.088 183 A CA -0.382 51.731 52.037 0.127 0.000 0.796 183 A CB 0.216 19.222 19.000 0.011 0.000 1.308 183 A HN 0.771 nan 8.150 nan 0.000 0.415 184 Y N 2.692 123.023 120.300 0.053 0.000 2.327 184 Y HA 0.310 4.860 4.550 0.000 0.000 0.336 184 Y C 1.402 177.318 175.900 0.027 0.000 1.035 184 Y CA -0.416 57.706 58.100 0.037 0.000 1.165 184 Y CB 1.135 39.614 38.460 0.032 0.000 1.181 184 Y HN 0.647 nan 8.280 nan 0.000 0.494 185 L N 2.048 123.351 121.223 0.133 0.000 2.265 185 L HA -0.188 4.152 4.340 0.000 0.000 0.215 185 L C 2.040 178.954 176.870 0.073 0.000 1.117 185 L CA 1.414 56.299 54.840 0.074 0.000 0.782 185 L CB -0.253 41.830 42.059 0.040 0.000 0.914 185 L HN 0.763 nan 8.230 nan 0.000 0.441 186 E N 0.753 121.013 120.200 0.101 0.000 2.418 186 E HA 0.074 4.424 4.350 0.000 0.000 0.197 186 E C 0.793 177.424 176.600 0.053 0.000 1.026 186 E CA 0.496 56.933 56.400 0.062 0.000 0.862 186 E CB -0.011 29.720 29.700 0.051 0.000 0.799 186 E HN 0.272 nan 8.360 nan 0.000 0.518 187 G N 1.701 110.550 108.800 0.081 0.000 3.439 187 G HA2 -0.214 3.746 3.960 0.000 0.000 0.684 187 G HA3 -0.214 3.746 3.960 0.000 0.000 0.684 187 G C -0.760 174.170 174.900 0.050 0.000 1.005 187 G CA -0.241 44.899 45.100 0.066 0.000 0.837 187 G HN 0.242 nan 8.290 nan 0.000 0.470 188 K N 0.484 120.932 120.400 0.081 0.000 6.703 188 K HA 0.009 4.330 4.320 0.000 0.000 0.800 188 K C -0.563 176.139 176.600 0.171 0.000 2.378 188 K CA 1.295 57.655 56.287 0.122 0.000 1.724 188 K CB -0.246 32.341 32.500 0.146 0.000 2.267 188 K HN 1.085 nan 8.250 nan 0.000 0.261 189 D N -0.014 120.465 120.400 0.131 0.000 2.764 189 D HA 0.260 4.900 4.640 0.000 0.000 0.293 189 D C -1.164 175.205 176.300 0.115 0.000 1.287 189 D CA 0.117 54.198 54.000 0.135 0.000 0.768 189 D CB 1.339 42.202 40.800 0.105 0.000 1.288 189 D HN 0.324 nan 8.370 nan 0.000 0.426 190 S N -0.407 115.373 115.700 0.134 0.000 2.632 190 S HA 0.771 5.241 4.470 0.000 0.000 0.271 190 S C 0.040 174.689 174.600 0.081 0.000 1.260 190 S CA -0.507 57.764 58.200 0.118 0.000 1.010 190 S CB 1.541 64.845 63.200 0.174 0.000 0.965 190 S HN 0.662 nan 8.310 nan 0.000 0.534 191 c N 0.321 118.979 118.600 0.096 0.000 3.335 191 c HA 0.542 5.113 4.570 0.000 0.000 0.356 191 c C -1.161 173.020 174.090 0.151 0.000 1.570 191 c CA -0.527 55.864 56.329 0.103 0.000 1.271 191 c CB 1.091 43.656 42.510 0.091 0.000 1.873 191 c HN 1.001 nan 8.230 nan 0.000 0.439 192 Q N 0.749 120.653 119.800 0.173 0.000 2.262 192 Q HA 0.402 4.742 4.340 0.000 0.000 0.298 192 Q C 0.919 177.098 176.000 0.300 0.000 1.083 192 Q CA 2.083 58.022 55.803 0.227 0.000 0.962 192 Q CB 0.053 28.931 28.738 0.234 0.000 1.104 192 Q HN 1.419 nan 8.270 nan 0.000 0.376 193 G N 2.709 111.672 108.800 0.271 0.000 2.218 193 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 193 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 193 G C 0.477 175.584 174.900 0.346 0.000 0.994 193 G CA 0.086 45.383 45.100 0.327 0.000 0.637 193 G HN 0.604 nan 8.290 nan 0.000 0.505 194 D N 0.879 121.426 120.400 0.245 0.000 2.346 194 D HA 0.214 4.854 4.640 0.000 0.000 0.206 194 D C 1.401 177.794 176.300 0.155 0.000 1.001 194 D CA 0.636 54.755 54.000 0.198 0.000 0.871 194 D CB 0.153 41.044 40.800 0.152 0.000 0.943 194 D HN 0.313 nan 8.370 nan 0.000 0.518 195 S N -0.506 115.285 115.700 0.151 0.000 2.561 195 S HA 0.238 4.708 4.470 0.000 0.000 0.294 195 S C 1.553 176.164 174.600 0.018 0.000 1.294 195 S CA 1.046 59.325 58.200 0.133 0.000 1.055 195 S CB 0.694 64.046 63.200 0.254 0.000 0.819 195 S HN 0.501 nan 8.310 nan 0.000 0.503 196 G N 2.275 111.085 108.800 0.016 0.000 2.253 196 G HA2 -0.208 3.752 3.960 0.000 0.000 0.251 196 G HA3 -0.208 3.752 3.960 0.000 0.000 0.251 196 G C 0.476 175.405 174.900 0.049 0.000 0.998 196 G CA 0.118 45.206 45.100 -0.020 0.000 0.621 196 G HN 1.150 nan 8.290 nan 0.000 0.524 197 G N 1.020 109.872 108.800 0.087 0.000 2.651 197 G HA2 0.564 4.524 3.960 0.000 0.000 0.260 197 G HA3 0.564 4.524 3.960 0.000 0.000 0.260 197 G C -1.751 173.231 174.900 0.137 0.000 1.216 197 G CA -0.089 45.079 45.100 0.113 0.000 0.913 197 G HN 0.407 nan 8.290 nan 0.000 0.535 198 P HA 0.340 nan 4.420 nan 0.000 0.281 198 P C -0.904 176.461 177.300 0.110 0.000 1.249 198 P CA -0.408 62.789 63.100 0.162 0.000 0.810 198 P CB 1.930 33.807 31.700 0.296 0.000 1.008 199 V N 3.154 123.111 119.914 0.073 0.000 2.398 199 V HA 0.169 4.289 4.120 0.000 0.000 0.282 199 V C 0.081 176.187 176.094 0.021 0.000 1.014 199 V CA -0.617 61.682 62.300 -0.003 0.000 0.838 199 V CB 1.806 33.583 31.823 -0.077 0.000 1.018 199 V HN 0.270 nan 8.190 nan 0.000 0.432 200 V N 3.993 123.917 119.914 0.018 0.000 2.398 200 V HA 0.472 4.592 4.120 0.000 0.000 0.286 200 V C -0.169 175.913 176.094 -0.020 0.000 1.026 200 V CA -0.303 61.983 62.300 -0.024 0.000 0.868 200 V CB 1.672 33.466 31.823 -0.048 0.000 0.982 200 V HN 0.951 nan 8.190 nan 0.000 0.443 201 c N 2.855 121.429 118.600 -0.044 0.000 2.364 201 c HA 0.528 5.098 4.570 0.000 0.000 0.324 201 c C 0.893 174.957 174.090 -0.043 0.000 1.234 201 c CA -0.825 55.478 56.329 -0.043 0.000 1.417 201 c CB 0.378 42.846 42.510 -0.070 0.000 2.101 201 c HN 1.014 nan 8.230 nan 0.000 0.466 202 S N 1.436 117.120 115.700 -0.027 0.000 3.614 202 S HA -0.119 4.351 4.470 0.000 0.000 0.360 202 S C 1.228 175.810 174.600 -0.030 0.000 1.023 202 S CA 1.585 59.771 58.200 -0.023 0.000 1.114 202 S CB -1.490 61.692 63.200 -0.029 0.000 0.907 202 S HN 2.425 nan 8.310 nan 0.000 0.470 203 G N -0.743 108.037 108.800 -0.034 0.000 2.155 203 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 203 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 203 G C 0.019 174.864 174.900 -0.091 0.000 0.983 203 G CA 0.935 46.002 45.100 -0.055 0.000 0.676 203 G HN 0.588 nan 8.290 nan 0.000 0.528 210 Q N 2.075 121.888 119.800 0.022 0.000 2.376 210 Q HA 0.484 4.824 4.340 0.000 0.000 0.206 210 Q C 0.651 176.790 176.000 0.231 0.000 0.921 210 Q CA 0.873 56.700 55.803 0.040 0.000 0.911 210 Q CB 1.536 30.216 28.738 -0.097 0.000 1.032 210 Q HN 0.750 nan 8.270 nan 0.000 0.510 211 G N 0.087 109.054 108.800 0.277 0.000 2.672 211 G HA2 0.665 4.625 3.960 0.000 0.000 0.292 211 G HA3 0.665 4.625 3.960 0.000 0.000 0.292 211 G C -1.363 173.672 174.900 0.225 0.000 1.375 211 G CA -0.607 44.725 45.100 0.386 0.000 0.890 211 G HN 0.019 nan 8.290 nan 0.000 0.476 212 I N 0.815 121.521 120.570 0.227 0.000 2.466 212 I HA 0.251 4.421 4.170 0.000 0.000 0.289 212 I C 0.043 176.309 176.117 0.248 0.000 1.026 212 I CA -1.048 60.366 61.300 0.190 0.000 1.078 212 I CB 2.283 40.355 38.000 0.121 0.000 1.249 212 I HN 0.136 nan 8.210 nan 0.000 0.429 213 V N 5.184 125.261 119.914 0.272 0.000 2.509 213 V HA -0.045 4.075 4.120 0.000 0.000 0.297 213 V C 0.844 176.979 176.094 0.070 0.000 1.014 213 V CA 0.842 63.255 62.300 0.188 0.000 1.127 213 V CB 0.801 32.737 31.823 0.189 0.000 0.925 213 V HN 0.985 nan 8.190 nan 0.000 0.480 214 S N 4.903 120.526 115.700 -0.127 0.000 3.334 214 S HA 0.372 4.842 4.470 0.000 0.000 0.224 214 S C -0.058 174.586 174.600 0.075 0.000 0.959 214 S CA 0.112 58.355 58.200 0.072 0.000 0.815 214 S CB 0.549 63.796 63.200 0.079 0.000 0.861 214 S HN 0.891 nan 8.310 nan 0.000 0.596 215 W N -0.053 121.053 121.300 -0.323 0.000 2.874 215 W HA 0.624 5.285 4.660 0.000 0.000 0.403 215 W C -0.487 175.839 176.519 -0.323 0.000 1.144 215 W CA -0.406 56.764 57.345 -0.290 0.000 1.175 215 W CB 0.290 29.581 29.460 -0.283 0.000 1.483 215 W HN 0.666 nan 8.180 nan 0.000 0.591 216 G N 0.201 109.027 108.800 0.043 0.000 2.328 216 G HA2 0.400 4.360 3.960 0.000 0.000 0.295 216 G HA3 0.400 4.360 3.960 0.000 0.000 0.295 216 G C -1.861 173.174 174.900 0.225 0.000 1.413 216 G CA -0.137 44.878 45.100 -0.140 0.000 0.817 216 G HN 0.702 nan 8.290 nan 0.000 0.546 220 c N 0.797 119.436 118.600 0.064 0.000 3.359 220 c HA 0.793 5.363 4.570 0.000 0.000 0.194 220 c C -0.152 173.970 174.090 0.054 0.000 1.659 220 c CA -0.415 55.948 56.329 0.057 0.000 1.338 220 c CB -1.200 41.343 42.510 0.054 0.000 2.109 220 c HN 0.623 nan 8.230 nan 0.000 0.518 221 Q N 0.147 119.977 119.800 0.049 0.000 2.920 221 Q HA 0.126 4.466 4.340 0.000 0.000 0.255 221 Q C -1.265 174.752 176.000 0.028 0.000 0.976 221 Q CA -0.626 55.199 55.803 0.035 0.000 0.862 221 Q CB 1.223 29.982 28.738 0.035 0.000 1.952 221 Q HN 0.480 nan 8.270 nan 0.000 0.489 222 K N 1.563 121.974 120.400 0.018 0.000 2.448 222 K HA 0.040 4.360 4.320 0.000 0.000 0.278 222 K C -0.001 176.591 176.600 -0.013 0.000 1.009 222 K CA 0.538 56.832 56.287 0.011 0.000 0.995 222 K CB 0.249 32.754 32.500 0.008 0.000 0.917 222 K HN 0.674 nan 8.250 nan 0.000 0.481 223 N N 1.931 120.619 118.700 -0.019 0.000 2.863 223 N HA -0.155 4.585 4.740 0.000 0.000 0.245 223 N C -1.203 174.224 175.510 -0.138 0.000 1.001 223 N CA 1.054 54.066 53.050 -0.064 0.000 0.901 223 N CB -0.493 37.953 38.487 -0.069 0.000 1.124 223 N HN 0.580 nan 8.380 nan 0.000 0.582 224 K N 0.181 120.527 120.400 -0.090 0.000 2.842 224 K HA 0.310 4.630 4.320 0.000 0.000 0.176 224 K C -2.426 174.202 176.600 0.048 0.000 1.080 224 K CA -1.181 55.037 56.287 -0.116 0.000 0.954 224 K CB 2.009 34.485 32.500 -0.040 0.000 1.203 224 K HN 0.149 nan 8.250 nan 0.000 0.611 225 P HA 0.037 nan 4.420 nan 0.000 0.272 225 P C 0.439 177.781 177.300 0.069 0.000 1.240 225 P CA -0.124 63.031 63.100 0.091 0.000 0.791 225 P CB 0.856 32.602 31.700 0.078 0.000 0.978 226 G N 0.298 109.104 108.800 0.009 0.000 2.491 226 G HA2 0.378 4.338 3.960 0.000 0.000 0.242 226 G HA3 0.378 4.338 3.960 0.000 0.000 0.242 226 G C -0.454 174.123 174.900 -0.539 0.000 1.266 226 G CA -0.363 44.577 45.100 -0.266 0.000 0.844 226 G HN 0.349 nan 8.290 nan 0.000 0.571 227 V N 1.776 121.050 119.914 -1.067 0.000 2.483 227 V HA 0.518 4.638 4.120 0.000 0.000 0.295 227 V C -0.835 174.495 176.094 -1.273 0.000 1.035 227 V CA -0.546 61.060 62.300 -1.156 0.000 0.896 227 V CB 0.988 31.693 31.823 -1.864 0.000 0.986 227 V HN 0.649 nan 8.190 nan 0.000 0.447 228 Y N 0.413 120.279 120.300 -0.724 0.000 2.545 228 Y HA 0.484 5.034 4.550 0.000 0.000 0.348 228 Y C 0.646 176.268 175.900 -0.464 0.000 1.002 228 Y CA -0.926 56.780 58.100 -0.656 0.000 1.039 228 Y CB 1.923 39.756 38.460 -1.044 0.000 1.271 228 Y HN 0.523 nan 8.280 nan 0.000 0.467 229 T N 2.092 116.644 114.554 -0.003 0.000 2.870 229 T HA 0.085 4.435 4.350 0.000 0.000 0.300 229 T C -0.013 174.879 174.700 0.319 0.000 0.989 229 T CA -0.559 61.623 62.100 0.136 0.000 1.139 229 T CB 0.229 69.154 68.868 0.096 0.000 0.920 229 T HN 0.376 nan 8.240 nan 0.000 0.537 230 K N 3.825 124.491 120.400 0.444 0.000 2.127 230 K HA 0.193 4.513 4.320 0.000 0.000 0.261 230 K C 1.074 177.940 176.600 0.444 0.000 1.129 230 K CA -0.310 56.293 56.287 0.526 0.000 0.993 230 K CB -0.216 32.522 32.500 0.396 0.000 1.410 230 K HN 0.396 nan 8.250 nan 0.000 0.380 231 V N 3.104 123.250 119.914 0.386 0.000 2.469 231 V HA -0.362 3.758 4.120 0.000 0.000 0.251 231 V C 2.302 178.560 176.094 0.273 0.000 1.064 231 V CA 1.932 64.437 62.300 0.343 0.000 1.066 231 V CB -1.022 30.936 31.823 0.224 0.000 0.667 231 V HN 0.997 nan 8.190 nan 0.000 0.461 232 c N 0.287 118.978 118.600 0.151 0.000 2.422 232 c HA -0.067 4.504 4.570 0.000 0.000 0.286 232 c C 2.196 176.305 174.090 0.032 0.000 1.412 232 c CA 0.642 57.011 56.329 0.067 0.000 1.786 232 c CB -1.681 40.829 42.510 0.001 0.000 1.835 232 c HN 0.576 nan 8.230 nan 0.000 0.533 233 N N -0.116 118.578 118.700 -0.009 0.000 2.463 233 N HA 0.081 4.821 4.740 0.000 0.000 0.181 233 N C 0.676 175.963 175.510 -0.372 0.000 1.078 233 N CA 0.881 53.785 53.050 -0.242 0.000 0.902 233 N CB -0.320 37.901 38.487 -0.444 0.000 0.970 233 N HN 0.763 nan 8.380 nan 0.000 0.451 234 Y N -0.984 119.385 120.300 0.115 0.000 2.531 234 Y HA 0.261 4.811 4.550 0.000 0.000 0.249 234 Y C 1.783 177.831 175.900 0.246 0.000 1.168 234 Y CA -0.300 57.927 58.100 0.212 0.000 1.226 234 Y CB 0.198 38.811 38.460 0.254 0.000 1.177 234 Y HN -0.216 nan 8.280 nan 0.000 0.527 235 V N 0.110 120.170 119.914 0.243 0.000 2.282 235 V HA -0.362 3.758 4.120 0.000 0.000 0.249 235 V C 2.379 178.552 176.094 0.131 0.000 1.057 235 V CA 2.580 64.976 62.300 0.160 0.000 1.032 235 V CB -0.984 30.890 31.823 0.086 0.000 0.645 235 V HN 0.604 nan 8.190 nan 0.000 0.447 236 S N -1.068 114.710 115.700 0.130 0.000 2.382 236 S HA -0.288 4.182 4.470 0.000 0.000 0.228 236 S C 1.697 176.375 174.600 0.131 0.000 1.027 236 S CA 1.537 59.795 58.200 0.097 0.000 0.991 236 S CB -0.882 62.368 63.200 0.085 0.000 0.823 236 S HN 0.739 nan 8.310 nan 0.000 0.469 237 W N 2.271 123.610 121.300 0.064 0.000 2.381 237 W HA 0.109 4.770 4.660 0.000 0.000 0.301 237 W C 1.761 178.296 176.519 0.026 0.000 1.205 237 W CA 1.003 58.393 57.345 0.076 0.000 1.285 237 W CB -0.378 29.204 29.460 0.204 0.000 1.133 237 W HN 0.243 nan 8.180 nan 0.000 0.521 238 I N 0.958 121.551 120.570 0.039 0.000 2.142 238 I HA -0.360 3.810 4.170 0.000 0.000 0.240 238 I C 2.404 178.294 176.117 -0.378 0.000 1.078 238 I CA 1.867 63.013 61.300 -0.257 0.000 1.343 238 I CB -0.678 37.332 38.000 0.017 0.000 1.046 238 I HN -0.071 nan 8.210 nan 0.000 0.405 239 K N 0.158 120.432 120.400 -0.209 0.000 2.032 239 K HA -0.276 4.044 4.320 0.000 0.000 0.209 239 K C 2.190 178.627 176.600 -0.272 0.000 1.048 239 K CA 1.650 57.807 56.287 -0.216 0.000 0.927 239 K CB -0.236 32.198 32.500 -0.110 0.000 0.712 239 K HN 0.141 nan 8.250 nan 0.000 0.441 240 Q N 0.594 120.246 119.800 -0.245 0.000 2.119 240 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 240 Q C 1.790 177.582 176.000 -0.346 0.000 0.972 240 Q CA 1.942 57.605 55.803 -0.232 0.000 0.847 240 Q CB -0.229 28.423 28.738 -0.143 0.000 0.903 240 Q HN 0.218 nan 8.270 nan 0.000 0.433 241 T N 0.551 114.766 114.554 -0.565 0.000 2.777 241 T HA -0.053 4.298 4.350 0.000 0.000 0.266 241 T C 1.735 176.044 174.700 -0.652 0.000 1.040 241 T CA 1.301 63.007 62.100 -0.657 0.000 1.141 241 T CB -0.208 67.987 68.868 -1.121 0.000 0.868 241 T HN 0.247 nan 8.240 nan 0.000 0.444 242 I N 1.342 121.398 120.570 -0.856 0.000 2.226 242 I HA -0.189 3.981 4.170 0.000 0.000 0.245 242 I C 2.852 178.617 176.117 -0.586 0.000 1.100 242 I CA 1.165 61.725 61.300 -1.235 0.000 1.374 242 I CB -0.397 36.854 38.000 -1.249 0.000 1.057 242 I HN 0.198 nan 8.210 nan 0.000 0.413 243 A N -0.526 122.071 122.820 -0.372 0.000 2.067 243 A HA -0.108 4.212 4.320 0.000 0.000 0.219 243 A C 2.179 179.698 177.584 -0.109 0.000 1.158 243 A CA 1.540 53.469 52.037 -0.180 0.000 0.661 243 A CB -0.356 18.555 19.000 -0.148 0.000 0.801 243 A HN 0.381 nan 8.150 nan 0.000 0.452 244 S N 0.232 115.848 115.700 -0.140 0.000 2.597 244 S HA 0.190 4.660 4.470 0.000 0.000 0.224 244 S C 0.290 174.883 174.600 -0.012 0.000 0.955 244 S CA -0.449 57.708 58.200 -0.072 0.000 0.933 244 S CB -0.205 62.941 63.200 -0.091 0.000 0.788 244 S HN 0.592 nan 8.310 nan 0.000 0.488 245 N N 0.000 118.726 118.700 0.044 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.164 53.050 0.190 0.000 0.885 245 N CB 0.000 38.674 38.487 0.312 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667