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 2zq2_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 17 V N 4.128 124.047 119.914 0.009 0.000 2.427 17 V HA 0.697 4.804 4.120 -0.021 0.000 0.286 17 V C 1.135 177.232 176.094 0.004 0.000 1.034 17 V CA 0.517 62.817 62.300 0.001 0.000 0.893 17 V CB 1.274 33.103 31.823 0.010 0.000 0.982 17 V HN 1.147 nan 8.190 nan 0.000 0.452 18 G N 3.539 112.334 108.800 -0.007 0.000 2.143 18 G HA2 -0.152 3.795 3.960 -0.021 0.000 0.248 18 G HA3 -0.152 3.795 3.960 -0.021 0.000 0.248 18 G C 0.483 175.389 174.900 0.011 0.000 0.991 18 G CA 0.234 45.327 45.100 -0.012 0.000 0.689 18 G HN 1.285 nan 8.290 nan 0.000 0.522 19 G N -0.690 108.118 108.800 0.013 0.000 2.641 19 G HA2 0.853 4.801 3.960 -0.021 0.000 0.239 19 G HA3 0.853 4.801 3.960 -0.021 0.000 0.239 19 G C -0.343 174.614 174.900 0.095 0.000 1.402 19 G CA -0.359 44.759 45.100 0.029 0.000 1.046 19 G HN 1.350 nan 8.290 nan 0.000 0.565 20 Y N -3.199 117.078 120.300 -0.038 0.000 2.588 20 Y HA 0.655 5.191 4.550 -0.022 0.000 0.343 20 Y C -0.159 175.712 175.900 -0.049 0.000 1.065 20 Y CA -1.445 56.633 58.100 -0.037 0.000 1.038 20 Y CB 0.546 38.987 38.460 -0.032 0.000 1.297 20 Y HN 0.415 nan 8.280 nan 0.000 0.467 21 T N 1.966 116.552 114.554 0.053 0.000 2.829 21 T HA 0.036 4.373 4.350 -0.021 0.000 0.293 21 T C 0.890 175.590 174.700 -0.001 0.000 0.970 21 T CA -0.039 62.046 62.100 -0.025 0.000 1.168 21 T CB 0.097 68.984 68.868 0.031 0.000 0.911 21 T HN 0.933 nan 8.240 nan 0.000 0.535 22 c N 2.805 121.307 118.600 -0.163 0.000 2.429 22 c HA 0.324 4.881 4.570 -0.021 0.000 0.277 22 c C 1.704 175.805 174.090 0.018 0.000 1.262 22 c CA 0.477 56.737 56.329 -0.116 0.000 1.733 22 c CB -1.648 40.730 42.510 -0.219 0.000 2.010 22 c HN 1.254 nan 8.230 nan 0.000 0.483 23 G N -0.704 108.092 108.800 -0.007 0.000 2.770 23 G HA2 0.410 4.357 3.960 -0.021 0.000 0.686 23 G HA3 0.410 4.357 3.960 -0.021 0.000 0.686 23 G C -0.513 174.384 174.900 -0.004 0.000 1.180 23 G CA -0.489 44.619 45.100 0.013 0.000 0.767 23 G HN 1.015 nan 8.290 nan 0.000 0.646 24 A N 1.425 124.252 122.820 0.012 0.000 2.548 24 A HA 0.548 4.855 4.320 -0.021 0.000 0.247 24 A C 1.364 178.953 177.584 0.008 0.000 1.067 24 A CA 1.194 53.243 52.037 0.020 0.000 0.757 24 A CB -0.528 18.491 19.000 0.032 0.000 0.996 24 A HN 2.178 nan 8.150 nan 0.000 0.504 25 N N 0.270 118.972 118.700 0.003 0.000 2.741 25 N HA -0.235 4.492 4.740 -0.021 0.000 0.251 25 N C 0.798 176.288 175.510 -0.032 0.000 1.112 25 N CA 1.289 54.334 53.050 -0.009 0.000 0.750 25 N CB -1.633 36.862 38.487 0.012 0.000 1.119 25 N HN 0.955 nan 8.380 nan 0.000 0.561 26 T N -4.095 110.430 114.554 -0.047 0.000 3.118 26 T HA 0.155 4.492 4.350 -0.021 0.000 0.260 26 T C 0.630 175.273 174.700 -0.095 0.000 1.139 26 T CA 0.575 62.650 62.100 -0.042 0.000 1.085 26 T CB 0.379 69.238 68.868 -0.015 0.000 0.934 26 T HN 0.071 nan 8.240 nan 0.000 0.518 27 V N 3.466 123.260 119.914 -0.200 0.000 2.271 27 V HA 0.299 4.406 4.120 -0.021 0.000 0.259 27 V C -1.765 174.011 176.094 -0.530 0.000 1.030 27 V CA -1.545 60.484 62.300 -0.452 0.000 0.957 27 V CB 1.103 32.625 31.823 -0.501 0.000 1.186 27 V HN 0.211 nan 8.190 nan 0.000 0.471 28 P HA -0.075 nan 4.420 nan 0.000 0.237 28 P C 0.939 178.209 177.300 -0.049 0.000 1.178 28 P CA 0.760 63.795 63.100 -0.109 0.000 0.766 28 P CB 0.035 31.742 31.700 0.011 0.000 0.876 29 Y N -1.345 118.981 120.300 0.043 0.000 2.482 29 Y HA 0.348 4.931 4.550 0.054 0.000 0.270 29 Y C 1.169 177.107 175.900 0.063 0.000 1.152 29 Y CA -0.927 57.205 58.100 0.052 0.000 1.292 29 Y CB -1.139 37.348 38.460 0.044 0.000 1.070 29 Y HN -0.156 nan 8.280 nan 0.000 0.528 30 Q N 2.847 122.522 119.800 -0.208 0.000 2.296 30 Q HA 0.401 4.729 4.340 -0.021 0.000 0.262 30 Q C -0.443 175.641 176.000 0.139 0.000 0.981 30 Q CA -0.481 55.297 55.803 -0.042 0.000 0.905 30 Q CB 1.193 29.800 28.738 -0.219 0.000 1.186 30 Q HN 0.352 nan 8.270 nan 0.000 0.399 31 V N 1.105 121.138 119.914 0.198 0.000 2.919 31 V HA 0.831 4.938 4.120 -0.021 0.000 0.316 31 V C -0.560 175.695 176.094 0.269 0.000 1.077 31 V CA -0.716 61.703 62.300 0.197 0.000 0.977 31 V CB 1.948 33.829 31.823 0.096 0.000 1.039 31 V HN 0.746 nan 8.190 nan 0.000 0.441 32 S N 3.021 118.770 115.700 0.081 0.000 2.454 32 S HA 0.688 5.146 4.470 -0.021 0.000 0.306 32 S C -0.652 173.803 174.600 -0.242 0.000 1.100 32 S CA -0.765 57.390 58.200 -0.076 0.000 1.087 32 S CB 0.582 63.514 63.200 -0.447 0.000 1.019 32 S HN 0.784 nan 8.310 nan 0.000 0.480 33 L N 5.351 126.310 121.223 -0.440 0.000 2.276 33 L HA 0.522 4.849 4.340 -0.021 0.000 0.286 33 L C 0.688 177.077 176.870 -0.801 0.000 1.061 33 L CA -0.635 53.805 54.840 -0.665 0.000 0.807 33 L CB 0.784 42.244 42.059 -0.999 0.000 1.177 33 L HN 0.682 nan 8.230 nan 0.000 0.429 38 G N 0.677 109.381 108.800 -0.161 0.000 2.157 38 G HA2 -0.122 3.826 3.960 -0.021 0.000 0.248 38 G HA3 -0.122 3.826 3.960 -0.021 0.000 0.248 38 G C -0.154 174.836 174.900 0.150 0.000 0.979 38 G CA 0.868 45.970 45.100 0.003 0.000 0.650 38 G HN 2.197 nan 8.290 nan 0.000 0.529 39 Y N -3.294 116.977 120.300 -0.048 0.000 2.661 39 Y HA 0.623 5.161 4.550 -0.020 0.000 0.339 39 Y C -0.516 175.378 175.900 -0.010 0.000 1.186 39 Y CA -1.329 56.747 58.100 -0.040 0.000 1.137 39 Y CB 0.057 38.493 38.460 -0.040 0.000 1.354 39 Y HN 0.523 nan 8.280 nan 0.000 0.469 40 H N 3.085 122.123 119.070 -0.054 0.000 2.886 40 H HA 0.338 4.879 4.556 -0.023 0.000 0.329 40 H C 0.007 175.334 175.328 -0.001 0.000 1.044 40 H CA 0.691 56.639 56.048 -0.166 0.000 1.456 40 H CB 0.564 30.192 29.762 -0.223 0.000 1.464 40 H HN 0.673 nan 8.280 nan 0.000 0.573 41 F N 1.089 120.593 119.950 -0.742 0.000 2.834 41 F HA 0.439 4.955 4.527 -0.018 0.000 0.332 41 F C -0.511 175.030 175.800 -0.432 0.000 1.056 41 F CA -0.662 57.080 58.000 -0.429 0.000 1.178 41 F CB 0.089 38.891 39.000 -0.329 0.000 1.037 41 F HN 0.467 nan 8.300 nan 0.000 0.580 42 c N 0.563 118.483 118.600 -1.134 0.000 3.312 42 c HA 0.759 5.316 4.570 -0.021 0.000 0.332 42 c C 0.646 174.510 174.090 -0.377 0.000 1.340 42 c CA -0.554 55.432 56.329 -0.571 0.000 1.265 42 c CB 1.159 43.378 42.510 -0.485 0.000 1.563 42 c HN 0.686 nan 8.230 nan 0.000 0.471 43 G N -0.124 108.654 108.800 -0.037 0.000 2.557 43 G HA2 0.808 4.755 3.960 -0.021 0.000 0.302 43 G HA3 0.808 4.755 3.960 -0.021 0.000 0.302 43 G C -0.255 174.653 174.900 0.013 0.000 1.311 43 G CA 0.218 45.380 45.100 0.104 0.000 1.030 43 G HN 1.451 nan 8.290 nan 0.000 0.509 44 G N -1.910 106.938 108.800 0.079 0.000 2.559 44 G HA2 0.516 4.464 3.960 -0.021 0.000 0.291 44 G HA3 0.516 4.464 3.960 -0.021 0.000 0.291 44 G C -1.396 173.585 174.900 0.136 0.000 1.424 44 G CA -0.318 44.828 45.100 0.076 0.000 0.786 44 G HN 0.861 nan 8.290 nan 0.000 0.485 45 S N -0.471 115.317 115.700 0.147 0.000 2.561 45 S HA 0.495 4.953 4.470 -0.021 0.000 0.303 45 S C -0.696 174.010 174.600 0.175 0.000 1.110 45 S CA -0.493 57.829 58.200 0.203 0.000 1.034 45 S CB 1.667 64.975 63.200 0.180 0.000 1.010 45 S HN 0.733 nan 8.310 nan 0.000 0.482 46 L N 4.939 126.281 121.223 0.199 0.000 2.418 46 L HA 0.401 4.728 4.340 -0.021 0.000 0.274 46 L C 0.577 177.535 176.870 0.147 0.000 1.135 46 L CA 0.379 55.319 54.840 0.166 0.000 0.870 46 L CB 0.076 42.232 42.059 0.160 0.000 1.154 46 L HN 0.817 nan 8.230 nan 0.000 0.462 47 I N 0.894 121.549 120.570 0.142 0.000 4.181 47 I HA 0.446 4.603 4.170 -0.021 0.000 0.331 47 I C -0.081 176.099 176.117 0.106 0.000 1.312 47 I CA -0.195 61.168 61.300 0.104 0.000 1.146 47 I CB 0.057 38.110 38.000 0.088 0.000 1.074 47 I HN 0.674 nan 8.210 nan 0.000 0.402 48 N N -0.165 118.624 118.700 0.149 0.000 3.308 48 N HA 0.137 4.864 4.740 -0.021 0.000 0.276 48 N C 0.409 176.004 175.510 0.142 0.000 1.533 48 N CA -0.082 53.050 53.050 0.136 0.000 0.878 48 N CB 0.479 39.050 38.487 0.140 0.000 1.566 48 N HN -0.091 nan 8.380 nan 0.000 0.546 49 S N -1.633 114.136 115.700 0.115 0.000 2.507 49 S HA -0.111 4.346 4.470 -0.021 0.000 0.235 49 S C 0.639 175.276 174.600 0.061 0.000 0.988 49 S CA 0.988 59.236 58.200 0.081 0.000 0.944 49 S CB -0.523 62.713 63.200 0.060 0.000 0.762 49 S HN 0.623 nan 8.310 nan 0.000 0.526 50 Q N -1.193 118.663 119.800 0.092 0.000 2.164 50 Q HA 0.293 4.620 4.340 -0.021 0.000 0.226 50 Q C -1.238 174.613 176.000 -0.249 0.000 0.813 50 Q CA -0.214 55.547 55.803 -0.070 0.000 0.978 50 Q CB 0.661 29.358 28.738 -0.069 0.000 1.149 50 Q HN 0.617 nan 8.270 nan 0.000 0.489 51 W N 0.228 121.537 121.300 0.015 0.000 3.022 51 W HA 0.546 5.193 4.660 -0.021 0.000 0.335 51 W C -0.958 175.578 176.519 0.028 0.000 1.133 51 W CA -0.617 56.736 57.345 0.014 0.000 1.219 51 W CB 1.454 30.915 29.460 0.001 0.000 1.409 51 W HN -0.363 nan 8.180 nan 0.000 0.507 52 V N 3.214 123.288 119.914 0.267 0.000 2.604 52 V HA 0.546 4.654 4.120 -0.021 0.000 0.305 52 V C -0.627 175.590 176.094 0.204 0.000 1.043 52 V CA -1.140 61.270 62.300 0.183 0.000 0.888 52 V CB 1.873 33.756 31.823 0.100 0.000 0.995 52 V HN 0.283 nan 8.190 nan 0.000 0.429 53 V N 3.558 123.569 119.914 0.161 0.000 2.427 53 V HA 0.706 4.813 4.120 -0.021 0.000 0.286 53 V C 0.223 176.377 176.094 0.099 0.000 1.034 53 V CA 0.266 62.651 62.300 0.142 0.000 0.893 53 V CB 1.538 33.438 31.823 0.128 0.000 0.982 53 V HN 0.980 nan 8.190 nan 0.000 0.452 54 S N 3.132 118.876 115.700 0.073 0.000 2.903 54 S HA 0.883 5.340 4.470 -0.021 0.000 0.314 54 S C -0.611 173.975 174.600 -0.023 0.000 1.177 54 S CA 0.063 58.274 58.200 0.018 0.000 0.859 54 S CB 1.736 64.931 63.200 -0.008 0.000 1.265 54 S HN 1.065 nan 8.310 nan 0.000 0.584 55 A N 0.606 123.366 122.820 -0.099 0.000 2.306 55 A HA 0.748 5.055 4.320 -0.021 0.000 0.314 55 A C 1.162 178.611 177.584 -0.225 0.000 1.164 55 A CA 0.128 52.061 52.037 -0.173 0.000 0.822 55 A CB 0.475 19.299 19.000 -0.293 0.000 1.130 55 A HN 1.331 nan 8.150 nan 0.000 0.496 56 A N 1.250 123.885 122.820 -0.308 0.000 1.940 56 A HA -0.196 4.112 4.320 -0.021 0.000 0.219 56 A C 1.756 179.080 177.584 -0.432 0.000 1.176 56 A CA 1.894 53.620 52.037 -0.518 0.000 0.631 56 A CB -1.039 17.234 19.000 -1.212 0.000 0.814 56 A HN 1.105 nan 8.150 nan 0.000 0.446 57 H N -2.137 116.765 119.070 -0.280 0.000 2.559 57 H HA -0.003 4.540 4.556 -0.021 0.000 0.273 57 H C 1.322 176.696 175.328 0.077 0.000 1.000 57 H CA 1.164 57.212 56.048 -0.001 0.000 1.195 57 H CB -0.603 29.234 29.762 0.125 0.000 1.368 57 H HN 0.418 nan 8.280 nan 0.000 0.592 58 c N 0.826 119.312 118.600 -0.190 0.000 2.626 58 c HA 0.069 4.627 4.570 -0.021 0.000 0.266 58 c C 0.987 175.157 174.090 0.132 0.000 1.317 58 c CA -0.641 55.697 56.329 0.016 0.000 1.716 58 c CB -2.095 40.387 42.510 -0.047 0.000 1.819 58 c HN 0.581 nan 8.230 nan 0.000 0.578 59 Y N 4.020 124.315 120.300 -0.008 0.000 2.712 59 Y HA 0.279 4.815 4.550 -0.024 0.000 0.333 59 Y C 0.521 176.404 175.900 -0.029 0.000 1.225 59 Y CA 0.790 58.890 58.100 -0.001 0.000 1.499 59 Y CB 0.117 38.566 38.460 -0.017 0.000 1.288 59 Y HN 0.493 nan 8.280 nan 0.000 0.575 60 K N 2.034 121.832 120.400 -1.002 0.000 2.658 60 K HA 0.521 4.828 4.320 -0.021 0.000 0.293 60 K C -1.330 174.755 176.600 -0.858 0.000 1.026 60 K CA -0.991 54.769 56.287 -0.878 0.000 0.871 60 K CB 0.657 32.816 32.500 -0.568 0.000 1.524 60 K HN 0.460 nan 8.250 nan 0.000 0.400 61 S N -0.518 114.877 115.700 -0.509 0.000 2.608 61 S HA 0.478 4.936 4.470 -0.021 0.000 0.261 61 S C 0.763 175.214 174.600 -0.249 0.000 1.314 61 S CA 0.490 58.513 58.200 -0.295 0.000 0.992 61 S CB 0.698 63.804 63.200 -0.157 0.000 0.935 61 S HN 1.242 nan 8.310 nan 0.000 0.564 62 G N 0.622 109.325 108.800 -0.163 0.000 2.221 62 G HA2 -0.231 3.717 3.960 -0.021 0.000 0.265 62 G HA3 -0.231 3.717 3.960 -0.021 0.000 0.265 62 G C -0.102 174.721 174.900 -0.128 0.000 1.041 62 G CA -0.190 44.829 45.100 -0.135 0.000 0.807 62 G HN 0.597 nan 8.290 nan 0.000 0.502 63 I N 0.286 120.795 120.570 -0.102 0.000 2.416 63 I HA 0.238 4.396 4.170 -0.021 0.000 0.288 63 I C 0.739 176.818 176.117 -0.063 0.000 1.051 63 I CA -0.091 61.188 61.300 -0.035 0.000 1.375 63 I CB 1.381 39.387 38.000 0.010 0.000 1.407 63 I HN 0.245 nan 8.210 nan 0.000 0.516 64 Q N 5.960 125.709 119.800 -0.086 0.000 2.325 64 Q HA 0.410 4.737 4.340 -0.021 0.000 0.262 64 Q C -1.287 174.619 176.000 -0.156 0.000 0.968 64 Q CA -0.695 55.033 55.803 -0.125 0.000 0.877 64 Q CB 1.831 30.462 28.738 -0.178 0.000 1.253 64 Q HN 0.500 nan 8.270 nan 0.000 0.448 65 V N 5.174 125.021 119.914 -0.112 0.000 2.461 65 V HA 0.352 4.459 4.120 -0.021 0.000 0.275 65 V C -0.005 176.040 176.094 -0.082 0.000 1.047 65 V CA -0.212 62.027 62.300 -0.101 0.000 0.955 65 V CB 1.092 32.883 31.823 -0.054 0.000 0.988 65 V HN 0.723 nan 8.190 nan 0.000 0.471 66 R N 5.034 125.466 120.500 -0.114 0.000 2.337 66 R HA 0.636 4.963 4.340 -0.021 0.000 0.319 66 R C -1.207 175.124 176.300 0.051 0.000 0.954 66 R CA -0.589 55.488 56.100 -0.038 0.000 0.840 66 R CB 1.350 31.484 30.300 -0.277 0.000 1.164 66 R HN 0.513 nan 8.270 nan 0.000 0.472 70 E N 0.546 120.848 120.200 0.171 0.000 2.331 70 E HA 0.372 4.709 4.350 -0.021 0.000 0.272 70 E C 0.086 176.873 176.600 0.311 0.000 1.036 70 E CA -0.122 56.395 56.400 0.194 0.000 0.864 70 E CB 2.490 32.235 29.700 0.075 0.000 1.035 70 E HN 0.214 nan 8.360 nan 0.000 0.408 71 D N 0.902 121.451 120.400 0.248 0.000 3.074 71 D HA -0.064 4.564 4.640 -0.021 0.000 0.227 71 D C -0.031 176.467 176.300 0.329 0.000 1.553 71 D CA -0.126 54.045 54.000 0.285 0.000 1.347 71 D CB 0.199 41.084 40.800 0.142 0.000 1.021 71 D HN 0.236 nan 8.370 nan 0.000 0.260 72 N N 1.194 119.997 118.700 0.172 0.000 2.416 72 N HA 0.041 4.769 4.740 -0.021 0.000 0.265 72 N C 1.119 176.644 175.510 0.025 0.000 1.195 72 N CA 0.024 53.147 53.050 0.121 0.000 0.943 72 N CB 0.412 38.946 38.487 0.078 0.000 1.115 72 N HN 0.435 nan 8.380 nan 0.000 0.481 73 I N 0.291 120.798 120.570 -0.105 0.000 3.291 73 I HA 0.064 4.221 4.170 -0.021 0.000 0.279 73 I C 0.511 176.549 176.117 -0.133 0.000 1.294 73 I CA 0.415 61.547 61.300 -0.281 0.000 1.428 73 I CB -0.078 37.500 38.000 -0.703 0.000 1.070 73 I HN 0.208 nan 8.210 nan 0.000 0.478 74 N N 0.999 119.668 118.700 -0.052 0.000 2.236 74 N HA 0.242 4.969 4.740 -0.021 0.000 0.196 74 N C -0.251 175.267 175.510 0.014 0.000 1.114 74 N CA 0.304 53.346 53.050 -0.014 0.000 0.859 74 N CB 1.779 40.266 38.487 0.000 0.000 0.982 74 N HN 0.193 nan 8.380 nan 0.000 0.493 75 V N 1.116 121.045 119.914 0.024 0.000 2.760 75 V HA 0.280 4.387 4.120 -0.021 0.000 0.309 75 V C -0.052 176.066 176.094 0.039 0.000 1.077 75 V CA -0.874 61.445 62.300 0.031 0.000 0.910 75 V CB 2.870 34.710 31.823 0.029 0.000 1.008 75 V HN -0.286 nan 8.190 nan 0.000 0.424 76 V N 4.216 124.149 119.914 0.032 0.000 2.387 76 V HA 0.196 4.303 4.120 -0.021 0.000 0.260 76 V C 0.979 177.072 176.094 -0.003 0.000 1.054 76 V CA 0.305 62.611 62.300 0.010 0.000 0.967 76 V CB 0.473 32.285 31.823 -0.018 0.000 1.036 76 V HN 1.022 nan 8.190 nan 0.000 0.481 77 E N 3.433 123.634 120.200 0.002 0.000 2.460 77 E HA 0.395 4.733 4.350 -0.021 0.000 0.200 77 E C 0.973 177.568 176.600 -0.008 0.000 1.011 77 E CA 0.448 56.851 56.400 0.005 0.000 0.912 77 E CB 0.836 30.549 29.700 0.023 0.000 0.953 77 E HN 0.933 nan 8.360 nan 0.000 0.494 78 G N 1.483 110.267 108.800 -0.026 0.000 2.697 78 G HA2 -0.176 3.771 3.960 -0.021 0.000 0.686 78 G HA3 -0.176 3.771 3.960 -0.021 0.000 0.686 78 G C -0.078 174.808 174.900 -0.024 0.000 1.179 78 G CA -0.422 44.658 45.100 -0.034 0.000 0.765 78 G HN 0.083 nan 8.290 nan 0.000 0.649 79 N N -1.552 117.128 118.700 -0.033 0.000 2.980 79 N HA -0.141 4.586 4.740 -0.021 0.000 0.219 79 N C 0.447 175.946 175.510 -0.019 0.000 0.883 79 N CA 1.985 55.025 53.050 -0.017 0.000 1.018 79 N CB -0.922 37.569 38.487 0.007 0.000 1.041 79 N HN 0.951 nan 8.380 nan 0.000 0.592 80 E N 1.336 121.505 120.200 -0.053 0.000 2.398 80 E HA 0.280 4.618 4.350 -0.021 0.000 0.263 80 E C 0.182 176.714 176.600 -0.113 0.000 1.046 80 E CA 0.514 56.879 56.400 -0.058 0.000 0.908 80 E CB 0.547 30.148 29.700 -0.165 0.000 0.963 80 E HN 0.145 nan 8.360 nan 0.000 0.431 81 Q N 1.720 121.520 119.800 -0.000 0.000 2.292 81 Q HA 0.379 4.706 4.340 -0.021 0.000 0.270 81 Q C -1.252 174.888 176.000 0.233 0.000 1.024 81 Q CA -0.654 55.154 55.803 0.010 0.000 0.768 81 Q CB 1.338 30.093 28.738 0.028 0.000 1.250 81 Q HN 0.362 nan 8.270 nan 0.000 0.447 82 F N 3.422 123.352 119.950 -0.034 0.000 2.388 82 F HA 0.548 5.061 4.527 -0.023 0.000 0.358 82 F C -0.005 175.769 175.800 -0.043 0.000 1.122 82 F CA -1.269 56.705 58.000 -0.044 0.000 1.056 82 F CB 0.654 39.626 39.000 -0.047 0.000 1.155 82 F HN 0.344 nan 8.300 nan 0.000 0.461 83 I N 2.084 122.726 120.570 0.119 0.000 2.499 83 I HA 0.232 4.390 4.170 -0.021 0.000 0.288 83 I C -0.072 176.039 176.117 -0.010 0.000 1.048 83 I CA -0.625 60.697 61.300 0.037 0.000 1.062 83 I CB 2.097 40.104 38.000 0.011 0.000 1.238 83 I HN 0.313 nan 8.210 nan 0.000 0.426 84 S N 3.825 119.512 115.700 -0.020 0.000 2.560 84 S HA 0.321 4.779 4.470 -0.021 0.000 0.284 84 S C 0.482 175.042 174.600 -0.066 0.000 1.327 84 S CA -0.624 57.549 58.200 -0.045 0.000 1.055 84 S CB 0.965 64.141 63.200 -0.040 0.000 0.868 84 S HN 0.699 nan 8.310 nan 0.000 0.506 85 A N 2.243 125.020 122.820 -0.072 0.000 2.488 85 A HA 0.348 4.655 4.320 -0.021 0.000 0.249 85 A C 1.245 178.777 177.584 -0.087 0.000 1.083 85 A CA -0.073 51.912 52.037 -0.087 0.000 0.768 85 A CB 0.038 18.998 19.000 -0.066 0.000 1.017 85 A HN 0.943 nan 8.150 nan 0.000 0.496 86 S N 1.500 117.128 115.700 -0.120 0.000 2.497 86 S HA 0.224 4.682 4.470 -0.021 0.000 0.218 86 S C 0.482 175.032 174.600 -0.083 0.000 1.023 86 S CA 0.150 58.290 58.200 -0.100 0.000 0.913 86 S CB 0.082 63.211 63.200 -0.119 0.000 0.800 86 S HN 0.671 nan 8.310 nan 0.000 0.505 87 K N 0.934 121.269 120.400 -0.108 0.000 2.498 87 K HA 0.609 4.916 4.320 -0.021 0.000 0.254 87 K C -1.591 175.019 176.600 0.018 0.000 0.933 87 K CA -0.430 55.834 56.287 -0.038 0.000 0.806 87 K CB 2.299 34.771 32.500 -0.046 0.000 1.301 87 K HN 0.018 nan 8.250 nan 0.000 0.432 88 S N 2.559 118.330 115.700 0.119 0.000 2.756 88 S HA 0.462 4.919 4.470 -0.021 0.000 0.303 88 S C -0.453 174.279 174.600 0.219 0.000 1.135 88 S CA -0.677 57.642 58.200 0.199 0.000 1.066 88 S CB 0.447 63.818 63.200 0.284 0.000 1.008 88 S HN 0.424 nan 8.310 nan 0.000 0.482 89 I N 3.230 123.931 120.570 0.219 0.000 2.371 89 I HA 0.300 4.457 4.170 -0.021 0.000 0.282 89 I C -0.333 175.925 176.117 0.236 0.000 1.031 89 I CA -0.761 60.662 61.300 0.205 0.000 1.180 89 I CB 1.168 39.301 38.000 0.221 0.000 1.336 89 I HN 0.253 nan 8.210 nan 0.000 0.467 90 V N 5.375 125.358 119.914 0.115 0.000 2.686 90 V HA 0.033 4.140 4.120 -0.021 0.000 0.295 90 V C 0.808 176.997 176.094 0.157 0.000 1.055 90 V CA -0.354 61.986 62.300 0.067 0.000 1.050 90 V CB 0.843 32.608 31.823 -0.097 0.000 0.984 90 V HN 0.593 nan 8.190 nan 0.000 0.482 91 H N 6.845 125.910 119.070 -0.008 0.000 3.094 91 H HA 0.008 4.550 4.556 -0.024 0.000 0.320 91 H C -1.681 173.645 175.328 -0.003 0.000 1.000 91 H CA -0.908 55.040 56.048 -0.166 0.000 1.413 91 H CB 1.457 30.926 29.762 -0.490 0.000 1.405 91 H HN 0.415 nan 8.280 nan 0.000 0.586 92 P HA -0.090 nan 4.420 nan 0.000 0.221 92 P C 0.718 178.076 177.300 0.097 0.000 1.145 92 P CA 1.207 64.311 63.100 0.008 0.000 0.795 92 P CB 0.402 32.084 31.700 -0.031 0.000 0.775 93 S N -2.854 112.981 115.700 0.226 0.000 2.572 93 S HA 0.086 4.543 4.470 -0.021 0.000 0.228 93 S C 0.218 174.919 174.600 0.169 0.000 0.963 93 S CA -0.581 57.740 58.200 0.203 0.000 0.939 93 S CB -0.804 62.526 63.200 0.215 0.000 0.804 93 S HN 0.208 nan 8.310 nan 0.000 0.480 94 Y N 3.558 123.901 120.300 0.071 0.000 2.620 94 Y HA 0.106 4.645 4.550 -0.019 0.000 0.330 94 Y C 0.282 176.176 175.900 -0.010 0.000 1.186 94 Y CA 0.120 58.221 58.100 0.002 0.000 1.467 94 Y CB 0.310 38.776 38.460 0.009 0.000 1.262 94 Y HN 0.069 nan 8.280 nan 0.000 0.550 95 N N 3.877 122.228 118.700 -0.582 0.000 2.443 95 N HA 0.047 4.774 4.740 -0.021 0.000 0.269 95 N C 0.125 175.090 175.510 -0.907 0.000 0.985 95 N CA 0.165 52.855 53.050 -0.599 0.000 0.921 95 N CB 1.634 39.948 38.487 -0.290 0.000 1.195 95 N HN 0.837 nan 8.380 nan 0.000 0.492 96 S N 2.943 118.139 115.700 -0.841 0.000 2.522 96 S HA 0.019 4.476 4.470 -0.021 0.000 0.227 96 S C 1.021 175.435 174.600 -0.310 0.000 0.986 96 S CA 0.374 58.225 58.200 -0.581 0.000 0.929 96 S CB 0.098 63.148 63.200 -0.250 0.000 0.769 96 S HN 0.524 nan 8.310 nan 0.000 0.529 97 N N 1.929 120.453 118.700 -0.295 0.000 2.305 97 N HA -0.002 4.725 4.740 -0.021 0.000 0.179 97 N C 1.768 177.104 175.510 -0.289 0.000 1.019 97 N CA 1.910 54.818 53.050 -0.238 0.000 0.869 97 N CB -0.478 37.899 38.487 -0.183 0.000 1.000 97 N HN 0.769 nan 8.380 nan 0.000 0.431 98 T N -1.160 113.220 114.554 -0.291 0.000 3.044 98 T HA 0.269 4.607 4.350 -0.021 0.000 0.250 98 T C 1.085 175.574 174.700 -0.351 0.000 1.081 98 T CA -0.090 61.824 62.100 -0.310 0.000 1.040 98 T CB 0.111 68.858 68.868 -0.201 0.000 0.962 98 T HN 0.160 nan 8.240 nan 0.000 0.506 99 L N -0.005 121.049 121.223 -0.282 0.000 4.232 99 L HA -0.174 4.153 4.340 -0.021 0.000 0.415 99 L C 0.167 177.066 176.870 0.048 0.000 1.168 99 L CA 0.030 54.817 54.840 -0.089 0.000 0.966 99 L CB -2.403 39.558 42.059 -0.164 0.000 2.052 99 L HN 0.357 nan 8.230 nan 0.000 0.887 100 N N 2.310 121.002 118.700 -0.013 0.000 2.454 100 N HA 0.046 4.774 4.740 -0.021 0.000 0.260 100 N C 0.766 176.320 175.510 0.073 0.000 1.218 100 N CA 0.843 53.912 53.050 0.032 0.000 0.904 100 N CB 0.225 38.703 38.487 -0.016 0.000 1.065 100 N HN 0.264 nan 8.380 nan 0.000 0.462 101 N N 1.042 119.777 118.700 0.059 0.000 2.758 101 N HA -0.223 4.504 4.740 -0.021 0.000 0.248 101 N C -1.272 174.214 175.510 -0.040 0.000 1.076 101 N CA 0.456 53.447 53.050 -0.099 0.000 0.696 101 N CB -1.126 37.209 38.487 -0.252 0.000 0.979 101 N HN 0.646 nan 8.380 nan 0.000 0.550 102 D N 1.314 121.735 120.400 0.034 0.000 2.551 102 D HA 0.417 5.044 4.640 -0.021 0.000 0.223 102 D C 0.012 176.218 176.300 -0.157 0.000 1.144 102 D CA 0.081 54.097 54.000 0.026 0.000 1.025 102 D CB -0.209 40.714 40.800 0.205 0.000 1.085 102 D HN 0.497 nan 8.370 nan 0.000 0.506 103 I N 2.087 122.496 120.570 -0.269 0.000 2.752 103 I HA 0.412 4.569 4.170 -0.021 0.000 0.295 103 I C -1.807 174.254 176.117 -0.094 0.000 1.219 103 I CA -0.893 60.267 61.300 -0.233 0.000 1.030 103 I CB 1.788 39.509 38.000 -0.464 0.000 1.259 103 I HN 0.133 nan 8.210 nan 0.000 0.423 104 M N 7.817 127.436 119.600 0.032 0.000 2.446 104 M HA 0.547 5.014 4.480 -0.021 0.000 0.294 104 M C -2.205 174.230 176.300 0.225 0.000 1.158 104 M CA -0.629 54.758 55.300 0.145 0.000 0.899 104 M CB 2.215 34.861 32.600 0.078 0.000 1.687 104 M HN 0.505 nan 8.290 nan 0.000 0.455 105 L N 5.444 126.848 121.223 0.302 0.000 2.307 105 L HA 0.587 4.914 4.340 -0.021 0.000 0.284 105 L C -1.005 176.064 176.870 0.332 0.000 1.023 105 L CA -0.615 54.425 54.840 0.333 0.000 0.810 105 L CB 1.728 43.972 42.059 0.308 0.000 1.231 105 L HN 0.684 nan 8.230 nan 0.000 0.423 106 I N 3.581 124.314 120.570 0.271 0.000 2.378 106 I HA 0.313 4.470 4.170 -0.021 0.000 0.291 106 I C -0.089 175.940 176.117 -0.147 0.000 0.992 106 I CA -0.571 60.778 61.300 0.081 0.000 1.154 106 I CB 1.866 39.888 38.000 0.037 0.000 1.315 106 I HN 0.518 nan 8.210 nan 0.000 0.448 107 K N 6.906 126.984 120.400 -0.537 0.000 2.172 107 K HA 0.544 4.851 4.320 -0.021 0.000 0.276 107 K C -0.902 175.392 176.600 -0.510 0.000 1.013 107 K CA -0.560 55.088 56.287 -1.065 0.000 0.913 107 K CB 0.986 32.666 32.500 -1.367 0.000 1.055 107 K HN 0.545 nan 8.250 nan 0.000 0.461 108 L N 4.499 125.454 121.223 -0.448 0.000 2.350 108 L HA 0.184 4.511 4.340 -0.021 0.000 0.275 108 L C 1.562 178.307 176.870 -0.208 0.000 1.099 108 L CA -0.207 54.490 54.840 -0.238 0.000 0.808 108 L CB 1.130 43.092 42.059 -0.162 0.000 1.149 108 L HN 0.786 nan 8.230 nan 0.000 0.442 109 K N 1.301 121.621 120.400 -0.133 0.000 2.147 109 K HA -0.093 4.215 4.320 -0.021 0.000 0.205 109 K C 0.562 177.113 176.600 -0.081 0.000 1.049 109 K CA 1.098 57.325 56.287 -0.101 0.000 0.936 109 K CB 0.269 32.728 32.500 -0.068 0.000 0.722 109 K HN 0.753 nan 8.250 nan 0.000 0.446 110 S N -1.147 114.511 115.700 -0.070 0.000 2.599 110 S HA 0.674 5.131 4.470 -0.021 0.000 0.287 110 S C -0.736 173.834 174.600 -0.049 0.000 1.105 110 S CA -0.919 57.251 58.200 -0.050 0.000 0.899 110 S CB 1.861 65.043 63.200 -0.030 0.000 1.100 110 S HN 0.214 nan 8.310 nan 0.000 0.482 111 A N 1.232 124.034 122.820 -0.031 0.000 2.477 111 A HA 0.657 4.964 4.320 -0.021 0.000 0.246 111 A C 0.815 178.396 177.584 -0.004 0.000 1.078 111 A CA -0.055 51.972 52.037 -0.016 0.000 0.770 111 A CB -0.674 18.328 19.000 0.003 0.000 1.011 111 A HN 1.656 nan 8.150 nan 0.000 0.494 112 A N 2.403 125.226 122.820 0.005 0.000 2.425 112 A HA 0.486 4.793 4.320 -0.021 0.000 0.242 112 A C 0.687 178.283 177.584 0.020 0.000 1.077 112 A CA 0.005 52.052 52.037 0.017 0.000 0.781 112 A CB -0.047 18.972 19.000 0.031 0.000 1.020 112 A HN 0.950 nan 8.150 nan 0.000 0.494 113 S N 1.343 117.053 115.700 0.017 0.000 2.411 113 S HA 0.386 4.844 4.470 -0.021 0.000 0.294 113 S C -0.330 174.284 174.600 0.025 0.000 1.115 113 S CA -0.419 57.791 58.200 0.017 0.000 1.071 113 S CB 0.053 63.258 63.200 0.008 0.000 0.967 113 S HN 0.465 nan 8.310 nan 0.000 0.488 114 L N 4.882 126.123 121.223 0.030 0.000 2.349 114 L HA 0.507 4.834 4.340 -0.021 0.000 0.275 114 L C 0.420 177.309 176.870 0.031 0.000 1.115 114 L CA 0.331 55.193 54.840 0.037 0.000 0.820 114 L CB 0.258 42.343 42.059 0.043 0.000 1.135 114 L HN 0.842 nan 8.230 nan 0.000 0.445 115 N N -1.274 117.446 118.700 0.034 0.000 3.364 115 N HA 0.224 4.951 4.740 -0.021 0.000 0.294 115 N C 0.317 175.847 175.510 0.033 0.000 1.562 115 N CA -0.118 52.949 53.050 0.028 0.000 0.862 115 N CB 0.202 38.701 38.487 0.020 0.000 1.691 115 N HN 0.206 nan 8.380 nan 0.000 0.572 116 S N -0.872 114.844 115.700 0.028 0.000 2.442 116 S HA -0.072 4.385 4.470 -0.021 0.000 0.236 116 S C 1.171 175.789 174.600 0.031 0.000 1.007 116 S CA 0.674 58.892 58.200 0.030 0.000 0.965 116 S CB -0.427 62.787 63.200 0.024 0.000 0.773 116 S HN 0.565 nan 8.310 nan 0.000 0.504 117 R N 0.122 120.639 120.500 0.028 0.000 2.290 117 R HA 0.329 4.657 4.340 -0.021 0.000 0.197 117 R C -0.665 175.656 176.300 0.034 0.000 0.913 117 R CA 0.176 56.292 56.100 0.026 0.000 1.040 117 R CB 0.590 30.904 30.300 0.024 0.000 0.992 117 R HN 0.268 nan 8.270 nan 0.000 0.500 118 V N 1.127 121.067 119.914 0.043 0.000 2.445 118 V HA 0.601 4.709 4.120 -0.021 0.000 0.283 118 V C -0.851 175.285 176.094 0.069 0.000 1.014 118 V CA -0.787 61.547 62.300 0.057 0.000 0.852 118 V CB 1.371 33.225 31.823 0.051 0.000 1.021 118 V HN 0.168 nan 8.190 nan 0.000 0.435 119 A N 3.245 126.123 122.820 0.097 0.000 2.520 119 A HA 0.890 5.197 4.320 -0.021 0.000 0.298 119 A C -0.071 177.609 177.584 0.160 0.000 1.051 119 A CA -0.340 51.765 52.037 0.113 0.000 0.690 119 A CB 1.973 21.040 19.000 0.113 0.000 1.281 119 A HN 0.980 nan 8.150 nan 0.000 0.402 120 S N 0.744 116.518 115.700 0.124 0.000 2.603 120 S HA 0.615 5.072 4.470 -0.021 0.000 0.268 120 S C -0.095 174.556 174.600 0.086 0.000 1.317 120 S CA -0.221 58.050 58.200 0.117 0.000 1.012 120 S CB 0.813 64.063 63.200 0.084 0.000 0.926 120 S HN 1.268 nan 8.310 nan 0.000 0.539 121 I N 1.566 122.142 120.570 0.010 0.000 2.412 121 I HA 0.467 4.624 4.170 -0.021 0.000 0.296 121 I C 0.249 176.310 176.117 -0.094 0.000 0.987 121 I CA -0.129 61.073 61.300 -0.163 0.000 1.180 121 I CB 1.832 39.500 38.000 -0.553 0.000 1.340 121 I HN 0.850 nan 8.210 nan 0.000 0.455 122 S N 6.468 122.116 115.700 -0.088 0.000 2.564 122 S HA 0.429 4.886 4.470 -0.021 0.000 0.278 122 S C -0.049 174.522 174.600 -0.049 0.000 1.333 122 S CA -0.509 57.662 58.200 -0.049 0.000 1.048 122 S CB 0.135 63.311 63.200 -0.039 0.000 0.900 122 S HN 0.533 nan 8.310 nan 0.000 0.505 123 L N 5.458 126.670 121.223 -0.019 0.000 2.436 123 L HA 0.371 4.698 4.340 -0.021 0.000 0.265 123 L C -1.859 175.008 176.870 -0.005 0.000 1.168 123 L CA -2.078 52.761 54.840 -0.001 0.000 0.815 123 L CB 0.262 42.331 42.059 0.018 0.000 1.109 123 L HN 0.515 nan 8.230 nan 0.000 0.462 124 P HA 0.097 nan 4.420 nan 0.000 0.272 124 P C -0.528 176.771 177.300 -0.001 0.000 1.223 124 P CA -0.346 62.751 63.100 -0.005 0.000 0.784 124 P CB 0.576 32.276 31.700 -0.001 0.000 0.923 128 c N 1.871 120.443 118.600 -0.046 0.000 2.656 128 c HA 0.807 5.365 4.570 -0.021 0.000 0.391 128 c C 1.514 175.543 174.090 -0.101 0.000 1.300 128 c CA 0.305 56.590 56.329 -0.073 0.000 2.302 128 c CB -0.147 42.322 42.510 -0.069 0.000 2.655 128 c HN 1.117 nan 8.230 nan 0.000 0.656 129 A N 2.092 124.815 122.820 -0.162 0.000 2.271 129 A HA 0.693 5.000 4.320 -0.021 0.000 0.288 129 A C 0.326 177.804 177.584 -0.177 0.000 1.094 129 A CA -0.036 51.895 52.037 -0.176 0.000 0.828 129 A CB 0.401 19.261 19.000 -0.234 0.000 1.091 129 A HN 1.121 nan 8.150 nan 0.000 0.493 133 G N 0.623 109.390 108.800 -0.055 0.000 2.217 133 G HA2 -0.115 3.832 3.960 -0.021 0.000 0.246 133 G HA3 -0.115 3.832 3.960 -0.021 0.000 0.246 133 G C 0.561 175.430 174.900 -0.053 0.000 0.990 133 G CA 0.691 45.762 45.100 -0.049 0.000 0.627 133 G HN 1.740 nan 8.290 nan 0.000 0.522 134 T N 3.122 117.635 114.554 -0.069 0.000 2.902 134 T HA 0.406 4.744 4.350 -0.021 0.000 0.301 134 T C 0.339 175.003 174.700 -0.061 0.000 1.012 134 T CA 0.263 62.322 62.100 -0.068 0.000 1.151 134 T CB 1.079 69.890 68.868 -0.095 0.000 0.946 134 T HN 0.285 nan 8.240 nan 0.000 0.542 135 Q N 1.903 121.680 119.800 -0.038 0.000 2.267 135 Q HA 0.373 4.701 4.340 -0.021 0.000 0.255 135 Q C -0.454 175.536 176.000 -0.018 0.000 0.923 135 Q CA -0.150 55.642 55.803 -0.020 0.000 0.925 135 Q CB 1.156 29.898 28.738 0.006 0.000 1.195 135 Q HN 0.721 nan 8.270 nan 0.000 0.417 136 c N 1.887 120.479 118.600 -0.013 0.000 2.848 136 c HA 0.623 5.181 4.570 -0.021 0.000 0.317 136 c C -0.449 173.652 174.090 0.020 0.000 1.260 136 c CA -0.890 55.432 56.329 -0.011 0.000 1.656 136 c CB 1.418 43.903 42.510 -0.041 0.000 2.174 136 c HN 0.750 nan 8.230 nan 0.000 0.479 137 L N 2.353 123.594 121.223 0.030 0.000 2.287 137 L HA 0.712 5.039 4.340 -0.021 0.000 0.287 137 L C -0.788 176.097 176.870 0.025 0.000 1.022 137 L CA 0.019 54.889 54.840 0.050 0.000 0.814 137 L CB 0.339 42.450 42.059 0.086 0.000 1.217 137 L HN 0.565 nan 8.230 nan 0.000 0.420 138 I N 4.188 124.757 120.570 -0.002 0.000 2.474 138 I HA 0.652 4.810 4.170 -0.021 0.000 0.294 138 I C -0.314 175.770 176.117 -0.055 0.000 1.005 138 I CA -0.394 60.895 61.300 -0.018 0.000 1.113 138 I CB 1.967 39.952 38.000 -0.025 0.000 1.289 138 I HN 0.715 nan 8.210 nan 0.000 0.436 139 S N 3.195 118.857 115.700 -0.064 0.000 2.579 139 S HA 1.008 5.465 4.470 -0.021 0.000 0.272 139 S C -0.538 173.952 174.600 -0.182 0.000 1.141 139 S CA -0.683 57.410 58.200 -0.179 0.000 0.843 139 S CB 2.509 65.562 63.200 -0.246 0.000 1.122 139 S HN 1.163 nan 8.310 nan 0.000 0.468 140 G N -0.270 108.334 108.800 -0.327 0.000 2.313 140 G HA2 0.377 4.324 3.960 -0.021 0.000 0.296 140 G HA3 0.377 4.324 3.960 -0.021 0.000 0.296 140 G C -1.508 173.162 174.900 -0.383 0.000 1.356 140 G CA -0.787 44.139 45.100 -0.289 0.000 0.833 140 G HN 0.653 nan 8.290 nan 0.000 0.552 141 W N 1.262 122.508 121.300 -0.091 0.000 3.067 141 W HA 0.416 5.063 4.660 -0.022 0.000 0.417 141 W C 1.024 177.557 176.519 0.023 0.000 1.029 141 W CA -0.171 57.072 57.345 -0.171 0.000 1.992 141 W CB 0.842 29.977 29.460 -0.541 0.000 1.122 141 W HN 0.811 nan 8.180 nan 0.000 0.681 142 G N 1.191 110.172 108.800 0.302 0.000 2.588 142 G HA2 -0.065 3.883 3.960 -0.021 0.000 0.278 142 G HA3 -0.065 3.883 3.960 -0.021 0.000 0.278 142 G C 0.059 175.092 174.900 0.221 0.000 1.307 142 G CA -0.408 44.927 45.100 0.392 0.000 1.016 142 G HN -0.045 nan 8.290 nan 0.000 0.503 143 N N -0.728 118.016 118.700 0.074 0.000 2.356 143 N HA -0.017 4.711 4.740 -0.021 0.000 0.252 143 N C 1.475 176.895 175.510 -0.150 0.000 1.241 143 N CA 0.795 53.629 53.050 -0.361 0.000 0.861 143 N CB 0.919 39.205 38.487 -0.335 0.000 1.075 143 N HN 0.480 nan 8.380 nan 0.000 0.461 144 T N -0.671 113.782 114.554 -0.168 0.000 3.105 144 T HA 0.233 4.570 4.350 -0.021 0.000 0.253 144 T C 0.148 174.805 174.700 -0.071 0.000 1.047 144 T CA 0.023 62.074 62.100 -0.083 0.000 0.944 144 T CB 0.134 68.966 68.868 -0.059 0.000 1.016 144 T HN 0.203 nan 8.240 nan 0.000 0.544 145 K N 1.683 122.026 120.400 -0.095 0.000 2.259 145 K HA 0.453 4.761 4.320 -0.021 0.000 0.252 145 K C 0.855 177.432 176.600 -0.038 0.000 0.936 145 K CA -0.273 55.977 56.287 -0.061 0.000 0.810 145 K CB 1.999 34.459 32.500 -0.067 0.000 1.143 145 K HN 0.199 nan 8.250 nan 0.000 0.427 146 S N -0.350 115.340 115.700 -0.016 0.000 2.501 146 S HA 0.063 4.521 4.470 -0.021 0.000 0.220 146 S C 0.427 175.030 174.600 0.004 0.000 0.997 146 S CA -0.004 58.197 58.200 0.002 0.000 0.919 146 S CB 0.204 63.409 63.200 0.009 0.000 0.778 146 S HN 0.365 nan 8.310 nan 0.000 0.523 147 S N 0.987 116.685 115.700 -0.004 0.000 2.605 147 S HA 0.742 5.200 4.470 -0.021 0.000 0.308 147 S C 0.258 174.853 174.600 -0.010 0.000 1.113 147 S CA -0.300 57.900 58.200 -0.001 0.000 1.049 147 S CB 1.169 64.370 63.200 0.002 0.000 1.001 147 S HN 1.086 nan 8.310 nan 0.000 0.480 148 G N 2.130 110.927 108.800 -0.004 0.000 2.725 148 G HA2 0.025 3.972 3.960 -0.021 0.000 0.220 148 G HA3 0.025 3.972 3.960 -0.021 0.000 0.220 148 G C -0.355 174.523 174.900 -0.035 0.000 1.357 148 G CA -0.338 44.756 45.100 -0.009 0.000 0.866 148 G HN 1.498 nan 8.290 nan 0.000 0.548 149 T N -3.420 111.104 114.554 -0.049 0.000 2.952 149 T HA 0.792 5.130 4.350 -0.021 0.000 0.305 149 T C -0.518 174.095 174.700 -0.145 0.000 1.064 149 T CA 0.489 62.511 62.100 -0.130 0.000 1.008 149 T CB 1.995 70.838 68.868 -0.041 0.000 1.078 149 T HN 2.188 nan 8.240 nan 0.000 0.459 150 S N 1.941 117.460 115.700 -0.302 0.000 2.603 150 S HA 0.589 5.047 4.470 -0.021 0.000 0.274 150 S C -1.944 172.456 174.600 -0.334 0.000 1.168 150 S CA -0.717 57.368 58.200 -0.193 0.000 0.963 150 S CB 0.682 63.830 63.200 -0.088 0.000 1.078 150 S HN 0.675 nan 8.310 nan 0.000 0.477 151 Y N 4.490 124.825 120.300 0.058 0.000 2.341 151 Y HA 0.534 5.070 4.550 -0.023 0.000 0.337 151 Y C -1.682 174.260 175.900 0.070 0.000 1.014 151 Y CA -1.555 56.589 58.100 0.074 0.000 1.111 151 Y CB 1.408 39.922 38.460 0.089 0.000 1.194 151 Y HN 0.510 nan 8.280 nan 0.000 0.462 152 P HA 0.179 nan 4.420 nan 0.000 0.279 152 P C -0.475 176.945 177.300 0.201 0.000 1.252 152 P CA -0.345 62.852 63.100 0.163 0.000 0.811 152 P CB 1.791 33.563 31.700 0.120 0.000 1.035 153 D N -0.412 120.080 120.400 0.153 0.000 2.183 153 D HA -0.008 4.620 4.640 -0.021 0.000 0.205 153 D C 0.933 177.384 176.300 0.251 0.000 0.962 153 D CA 1.101 55.189 54.000 0.146 0.000 0.849 153 D CB 0.101 40.957 40.800 0.093 0.000 0.978 153 D HN 0.282 nan 8.370 nan 0.000 0.488 154 V N -0.645 119.406 119.914 0.228 0.000 2.975 154 V HA 0.436 4.543 4.120 -0.021 0.000 0.318 154 V C 0.011 176.149 176.094 0.072 0.000 1.077 154 V CA -1.283 61.158 62.300 0.236 0.000 1.000 154 V CB 1.807 33.693 31.823 0.105 0.000 1.066 154 V HN -0.117 nan 8.190 nan 0.000 0.452 155 L N 3.044 124.182 121.223 -0.142 0.000 2.453 155 L HA 0.416 4.743 4.340 -0.021 0.000 0.272 155 L C 0.185 176.780 176.870 -0.458 0.000 1.182 155 L CA 0.656 55.053 54.840 -0.738 0.000 0.858 155 L CB -0.011 41.571 42.059 -0.794 0.000 1.120 155 L HN 0.756 nan 8.230 nan 0.000 0.474 156 K N 3.895 124.002 120.400 -0.489 0.000 2.208 156 K HA 0.559 4.866 4.320 -0.021 0.000 0.247 156 K C -1.127 175.211 176.600 -0.437 0.000 0.953 156 K CA -0.441 55.621 56.287 -0.375 0.000 0.837 156 K CB 1.724 34.078 32.500 -0.243 0.000 1.131 156 K HN 0.599 nan 8.250 nan 0.000 0.431 157 c N 1.466 119.718 118.600 -0.580 0.000 2.802 157 c HA 0.679 5.237 4.570 -0.021 0.000 0.307 157 c C -1.123 172.645 174.090 -0.537 0.000 1.222 157 c CA -0.796 55.145 56.329 -0.647 0.000 1.580 157 c CB 1.447 43.357 42.510 -1.000 0.000 2.119 157 c HN 0.750 nan 8.230 nan 0.000 0.479 158 L N 2.886 123.991 121.223 -0.195 0.000 2.505 158 L HA 0.499 4.826 4.340 -0.021 0.000 0.266 158 L C -0.980 175.970 176.870 0.132 0.000 0.954 158 L CA -0.172 54.693 54.840 0.042 0.000 0.852 158 L CB 1.258 43.352 42.059 0.058 0.000 1.282 158 L HN 0.566 nan 8.230 nan 0.000 0.403 159 K N 4.115 124.657 120.400 0.237 0.000 2.258 159 K HA 0.820 5.127 4.320 -0.021 0.000 0.284 159 K C -0.839 175.909 176.600 0.247 0.000 1.051 159 K CA -0.346 56.060 56.287 0.198 0.000 0.923 159 K CB 1.601 34.214 32.500 0.188 0.000 1.046 159 K HN 0.718 nan 8.250 nan 0.000 0.474 160 A N 4.677 127.575 122.820 0.131 0.000 2.547 160 A HA 0.550 4.857 4.320 -0.021 0.000 0.297 160 A C -2.785 174.743 177.584 -0.092 0.000 1.056 160 A CA -1.430 50.622 52.037 0.025 0.000 0.688 160 A CB 1.763 20.784 19.000 0.035 0.000 1.282 160 A HN 0.398 nan 8.150 nan 0.000 0.400 161 P HA 0.489 nan 4.420 nan 0.000 0.284 161 P C -0.478 176.758 177.300 -0.106 0.000 1.258 161 P CA -0.327 62.689 63.100 -0.141 0.000 0.824 161 P CB 0.910 32.515 31.700 -0.159 0.000 1.038 162 I N 2.343 122.875 120.570 -0.063 0.000 2.618 162 I HA 0.065 4.222 4.170 -0.021 0.000 0.284 162 I C 0.967 177.077 176.117 -0.011 0.000 1.146 162 I CA -0.097 61.198 61.300 -0.010 0.000 1.425 162 I CB -0.010 37.918 38.000 -0.120 0.000 1.383 162 I HN 0.115 nan 8.210 nan 0.000 0.562 163 L N 5.023 126.272 121.223 0.044 0.000 2.416 163 L HA 0.340 4.667 4.340 -0.021 0.000 0.262 163 L C 0.794 177.682 176.870 0.030 0.000 1.093 163 L CA -0.687 54.166 54.840 0.020 0.000 0.801 163 L CB 1.139 43.215 42.059 0.028 0.000 1.191 163 L HN 0.684 nan 8.230 nan 0.000 0.459 164 S N -1.015 114.694 115.700 0.015 0.000 2.584 164 S HA 0.013 4.470 4.470 -0.021 0.000 0.270 164 S C 0.501 175.123 174.600 0.037 0.000 1.346 164 S CA -0.600 57.610 58.200 0.016 0.000 1.018 164 S CB 0.883 64.088 63.200 0.007 0.000 0.899 164 S HN 0.583 nan 8.310 nan 0.000 0.542 165 D N 1.586 122.008 120.400 0.036 0.000 2.123 165 D HA -0.121 4.506 4.640 -0.021 0.000 0.196 165 D C 2.326 178.653 176.300 0.046 0.000 0.992 165 D CA 1.991 56.021 54.000 0.049 0.000 0.833 165 D CB -0.784 40.040 40.800 0.039 0.000 0.954 165 D HN 0.744 nan 8.370 nan 0.000 0.455 166 S N -0.234 115.484 115.700 0.031 0.000 2.368 166 S HA -0.129 4.328 4.470 -0.021 0.000 0.224 166 S C 2.107 176.722 174.600 0.025 0.000 1.029 166 S CA 1.402 59.618 58.200 0.026 0.000 0.988 166 S CB -0.339 62.871 63.200 0.017 0.000 0.838 166 S HN 0.140 nan 8.310 nan 0.000 0.462 167 S N 0.398 116.110 115.700 0.021 0.000 2.368 167 S HA -0.152 4.305 4.470 -0.021 0.000 0.225 167 S C 2.161 176.773 174.600 0.020 0.000 1.030 167 S CA 1.184 59.391 58.200 0.012 0.000 0.999 167 S CB -1.147 62.058 63.200 0.007 0.000 0.844 167 S HN 0.740 nan 8.310 nan 0.000 0.459 168 c N 1.515 120.146 118.600 0.051 0.000 2.432 168 c HA 0.025 4.582 4.570 -0.021 0.000 0.277 168 c C 2.620 176.780 174.090 0.117 0.000 1.249 168 c CA 1.327 57.712 56.329 0.092 0.000 1.725 168 c CB -1.273 41.304 42.510 0.112 0.000 2.028 168 c HN 0.640 nan 8.230 nan 0.000 0.477 169 K N 0.316 120.773 120.400 0.095 0.000 2.148 169 K HA -0.071 4.237 4.320 -0.021 0.000 0.204 169 K C 2.301 178.944 176.600 0.071 0.000 1.050 169 K CA 1.421 57.770 56.287 0.103 0.000 0.942 169 K CB -0.203 32.345 32.500 0.080 0.000 0.724 169 K HN 0.428 nan 8.250 nan 0.000 0.446 170 S N 1.001 116.720 115.700 0.031 0.000 2.359 170 S HA -0.192 4.265 4.470 -0.021 0.000 0.224 170 S C 2.103 176.676 174.600 -0.044 0.000 1.035 170 S CA 1.447 59.647 58.200 -0.001 0.000 1.018 170 S CB -0.213 62.980 63.200 -0.012 0.000 0.876 170 S HN 0.459 nan 8.310 nan 0.000 0.448 171 A N -0.235 122.526 122.820 -0.098 0.000 1.933 171 A HA 0.007 4.314 4.320 -0.021 0.000 0.218 171 A C 0.432 177.755 177.584 -0.435 0.000 1.175 171 A CA 1.132 52.976 52.037 -0.322 0.000 0.628 171 A CB -0.294 18.439 19.000 -0.445 0.000 0.814 171 A HN 0.554 nan 8.150 nan 0.000 0.444 172 Y N -0.215 120.121 120.300 0.060 0.000 2.535 172 Y HA 0.300 4.838 4.550 -0.021 0.000 0.351 172 Y C -2.656 173.309 175.900 0.109 0.000 1.050 172 Y CA -3.397 54.774 58.100 0.119 0.000 1.168 172 Y CB 0.541 39.116 38.460 0.191 0.000 1.116 172 Y HN 0.131 nan 8.280 nan 0.000 0.654 173 P HA 0.072 nan 4.420 nan 0.000 0.265 173 P C 1.076 178.448 177.300 0.120 0.000 1.193 173 P CA 1.271 64.442 63.100 0.118 0.000 0.765 173 P CB 1.146 32.888 31.700 0.070 0.000 0.823 174 G N 3.339 112.198 108.800 0.099 0.000 2.175 174 G HA2 -0.323 3.624 3.960 -0.021 0.000 0.265 174 G HA3 -0.323 3.624 3.960 -0.021 0.000 0.265 174 G C 0.684 175.632 174.900 0.080 0.000 0.979 174 G CA 0.546 45.691 45.100 0.074 0.000 0.663 174 G HN 0.593 nan 8.290 nan 0.000 0.533 175 Q N -0.969 118.917 119.800 0.142 0.000 2.246 175 Q HA 0.361 4.688 4.340 -0.021 0.000 0.222 175 Q C 0.678 176.813 176.000 0.225 0.000 0.851 175 Q CA -0.088 55.803 55.803 0.146 0.000 0.945 175 Q CB 1.005 29.873 28.738 0.217 0.000 1.122 175 Q HN 0.500 nan 8.270 nan 0.000 0.508 176 I N 2.617 123.315 120.570 0.214 0.000 2.304 176 I HA 0.153 4.311 4.170 -0.021 0.000 0.291 176 I C 0.773 176.970 176.117 0.135 0.000 1.018 176 I CA -0.004 61.416 61.300 0.199 0.000 1.260 176 I CB 0.574 38.679 38.000 0.174 0.000 1.390 176 I HN 0.076 nan 8.210 nan 0.000 0.475 177 T N 1.614 116.245 114.554 0.129 0.000 2.849 177 T HA 0.222 4.559 4.350 -0.021 0.000 0.276 177 T C 1.300 176.054 174.700 0.090 0.000 0.971 177 T CA -0.196 61.957 62.100 0.088 0.000 0.949 177 T CB 1.156 70.067 68.868 0.071 0.000 1.093 177 T HN 0.574 nan 8.240 nan 0.000 0.545 178 S N 0.144 115.881 115.700 0.062 0.000 2.507 178 S HA -0.070 4.388 4.470 -0.021 0.000 0.235 178 S C 1.067 175.708 174.600 0.068 0.000 0.988 178 S CA 0.183 58.416 58.200 0.055 0.000 0.944 178 S CB -0.666 62.546 63.200 0.020 0.000 0.762 178 S HN 0.697 nan 8.310 nan 0.000 0.526 179 N N 1.093 119.844 118.700 0.085 0.000 2.313 179 N HA 0.334 5.061 4.740 -0.021 0.000 0.207 179 N C -0.380 175.251 175.510 0.201 0.000 1.141 179 N CA 0.311 53.447 53.050 0.143 0.000 0.830 179 N CB 0.090 38.676 38.487 0.164 0.000 1.008 179 N HN 0.550 nan 8.380 nan 0.000 0.481 180 M N 0.193 119.900 119.600 0.179 0.000 2.572 180 M HA 0.476 4.943 4.480 -0.021 0.000 0.299 180 M C -1.126 175.306 176.300 0.219 0.000 1.205 180 M CA -1.034 54.350 55.300 0.140 0.000 0.876 180 M CB 2.429 35.092 32.600 0.105 0.000 1.728 180 M HN -0.053 nan 8.290 nan 0.000 0.458 181 F N -1.132 118.861 119.950 0.072 0.000 2.643 181 F HA 0.856 5.362 4.527 -0.036 0.000 0.314 181 F C -1.377 174.465 175.800 0.069 0.000 1.096 181 F CA -1.305 56.733 58.000 0.063 0.000 0.953 181 F CB 0.803 39.841 39.000 0.063 0.000 1.345 181 F HN 0.469 nan 8.300 nan 0.000 0.468 182 c N 1.961 120.706 118.600 0.242 0.000 2.366 182 c HA 0.917 5.474 4.570 -0.021 0.000 0.345 182 c C 0.039 174.317 174.090 0.313 0.000 1.209 182 c CA -0.137 56.287 56.329 0.158 0.000 2.050 182 c CB 0.473 43.050 42.510 0.112 0.000 2.359 182 c HN 1.028 nan 8.230 nan 0.000 0.527 183 A N 2.484 125.480 122.820 0.293 0.000 2.530 183 A HA 0.634 4.941 4.320 -0.021 0.000 0.279 183 A C -1.513 176.132 177.584 0.101 0.000 1.109 183 A CA -0.347 51.791 52.037 0.169 0.000 0.763 183 A CB 0.286 19.331 19.000 0.075 0.000 1.257 183 A HN 0.794 nan 8.150 nan 0.000 0.424 184 Y N 2.942 123.276 120.300 0.056 0.000 2.385 184 Y HA 0.338 4.876 4.550 -0.020 0.000 0.341 184 Y C 1.161 177.076 175.900 0.025 0.000 0.965 184 Y CA -0.485 57.637 58.100 0.037 0.000 1.180 184 Y CB 1.322 39.802 38.460 0.034 0.000 1.139 184 Y HN 0.643 nan 8.280 nan 0.000 0.502 185 L N 2.394 123.693 121.223 0.126 0.000 2.376 185 L HA -0.112 4.215 4.340 -0.021 0.000 0.219 185 L C 2.124 179.038 176.870 0.073 0.000 1.133 185 L CA 0.738 55.619 54.840 0.069 0.000 0.816 185 L CB -0.074 42.002 42.059 0.028 0.000 0.933 185 L HN 0.704 nan 8.230 nan 0.000 0.449 186 E N 1.144 121.406 120.200 0.104 0.000 2.482 186 E HA 0.008 4.346 4.350 -0.021 0.000 0.196 186 E C 0.729 177.361 176.600 0.052 0.000 1.047 186 E CA 0.754 57.194 56.400 0.066 0.000 0.869 186 E CB 0.057 29.794 29.700 0.061 0.000 0.836 186 E HN 0.271 nan 8.360 nan 0.000 0.520 187 G N 1.695 110.539 108.800 0.073 0.000 3.081 187 G HA2 -0.189 3.758 3.960 -0.021 0.000 0.603 187 G HA3 -0.189 3.758 3.960 -0.021 0.000 0.603 187 G C -0.710 174.206 174.900 0.026 0.000 1.106 187 G CA -0.152 44.978 45.100 0.050 0.000 1.001 187 G HN 0.206 nan 8.290 nan 0.000 0.445 188 K N 0.282 120.686 120.400 0.006 0.000 5.562 188 K HA 0.028 4.335 4.320 -0.021 0.000 0.886 188 K C -0.728 175.972 176.600 0.168 0.000 2.047 188 K CA 1.039 57.340 56.287 0.022 0.000 1.538 188 K CB -0.380 32.004 32.500 -0.194 0.000 2.666 188 K HN 0.982 nan 8.250 nan 0.000 0.211 189 D N 0.162 120.643 120.400 0.133 0.000 2.710 189 D HA 0.315 4.942 4.640 -0.021 0.000 0.276 189 D C -0.843 175.532 176.300 0.125 0.000 1.267 189 D CA 0.181 54.274 54.000 0.155 0.000 0.772 189 D CB 1.451 42.325 40.800 0.123 0.000 1.299 189 D HN 0.308 nan 8.370 nan 0.000 0.421 190 S N -0.402 115.391 115.700 0.155 0.000 2.655 190 S HA 0.771 5.228 4.470 -0.021 0.000 0.265 190 S C 0.120 174.778 174.600 0.095 0.000 1.240 190 S CA -0.393 57.886 58.200 0.132 0.000 0.986 190 S CB 1.433 64.750 63.200 0.196 0.000 0.985 190 S HN 0.718 nan 8.310 nan 0.000 0.562 191 c N -0.675 117.987 118.600 0.104 0.000 3.293 191 c HA 0.508 5.065 4.570 -0.021 0.000 0.362 191 c C -1.364 172.819 174.090 0.156 0.000 1.539 191 c CA -0.498 55.893 56.329 0.103 0.000 1.201 191 c CB 0.686 43.238 42.510 0.071 0.000 1.770 191 c HN 1.025 nan 8.230 nan 0.000 0.440 192 Q N 0.690 120.593 119.800 0.173 0.000 2.304 192 Q HA 0.397 4.724 4.340 -0.021 0.000 0.315 192 Q C 1.086 177.294 176.000 0.347 0.000 1.075 192 Q CA 2.352 58.301 55.803 0.243 0.000 0.988 192 Q CB 0.134 29.020 28.738 0.245 0.000 1.146 192 Q HN 1.614 nan 8.270 nan 0.000 0.383 193 G N 2.534 111.538 108.800 0.340 0.000 2.241 193 G HA2 -0.265 3.682 3.960 -0.021 0.000 0.244 193 G HA3 -0.265 3.682 3.960 -0.021 0.000 0.244 193 G C 0.532 175.671 174.900 0.398 0.000 0.998 193 G CA 0.235 45.575 45.100 0.401 0.000 0.621 193 G HN 0.653 nan 8.290 nan 0.000 0.519 194 D N 1.017 121.590 120.400 0.289 0.000 2.333 194 D HA 0.181 4.808 4.640 -0.021 0.000 0.208 194 D C 1.383 177.794 176.300 0.185 0.000 0.984 194 D CA 0.739 54.874 54.000 0.225 0.000 0.873 194 D CB 0.012 40.913 40.800 0.169 0.000 0.935 194 D HN 0.365 nan 8.370 nan 0.000 0.521 195 S N -0.242 115.571 115.700 0.188 0.000 2.715 195 S HA 0.201 4.658 4.470 -0.021 0.000 0.318 195 S C 1.590 176.206 174.600 0.025 0.000 1.242 195 S CA 0.958 59.248 58.200 0.150 0.000 1.044 195 S CB 0.556 63.891 63.200 0.226 0.000 0.760 195 S HN 0.509 nan 8.310 nan 0.000 0.501 196 G N 2.364 111.167 108.800 0.004 0.000 2.253 196 G HA2 -0.201 3.746 3.960 -0.021 0.000 0.251 196 G HA3 -0.201 3.746 3.960 -0.021 0.000 0.251 196 G C 0.442 175.372 174.900 0.050 0.000 0.998 196 G CA 0.061 45.148 45.100 -0.022 0.000 0.621 196 G HN 1.148 nan 8.290 nan 0.000 0.524 197 G N 0.744 109.600 108.800 0.093 0.000 2.616 197 G HA2 0.614 4.561 3.960 -0.021 0.000 0.268 197 G HA3 0.614 4.561 3.960 -0.021 0.000 0.268 197 G C -2.003 172.975 174.900 0.131 0.000 1.213 197 G CA -0.313 44.857 45.100 0.116 0.000 0.926 197 G HN 0.341 nan 8.290 nan 0.000 0.523 198 P HA 0.311 nan 4.420 nan 0.000 0.282 198 P C -0.794 176.564 177.300 0.096 0.000 1.249 198 P CA -0.370 62.819 63.100 0.149 0.000 0.806 198 P CB 1.825 33.694 31.700 0.282 0.000 0.984 199 V N 3.703 123.652 119.914 0.057 0.000 2.349 199 V HA 0.226 4.334 4.120 -0.021 0.000 0.284 199 V C 0.222 176.326 176.094 0.016 0.000 1.014 199 V CA -0.649 61.646 62.300 -0.009 0.000 0.826 199 V CB 1.754 33.517 31.823 -0.099 0.000 1.009 199 V HN 0.268 nan 8.190 nan 0.000 0.431 200 V N 4.124 124.044 119.914 0.010 0.000 2.417 200 V HA 0.470 4.578 4.120 -0.021 0.000 0.291 200 V C -0.262 175.819 176.094 -0.022 0.000 1.024 200 V CA -0.316 61.966 62.300 -0.030 0.000 0.861 200 V CB 1.762 33.547 31.823 -0.063 0.000 0.985 200 V HN 0.979 nan 8.190 nan 0.000 0.436 201 c N 2.828 121.402 118.600 -0.044 0.000 2.346 201 c HA 0.511 5.069 4.570 -0.021 0.000 0.326 201 c C 0.915 174.978 174.090 -0.044 0.000 1.224 201 c CA -0.810 55.491 56.329 -0.046 0.000 1.408 201 c CB 0.348 42.813 42.510 -0.076 0.000 2.089 201 c HN 1.018 nan 8.230 nan 0.000 0.456 202 S N 1.507 117.190 115.700 -0.028 0.000 3.614 202 S HA -0.125 4.332 4.470 -0.021 0.000 0.360 202 S C 1.233 175.815 174.600 -0.030 0.000 1.023 202 S CA 1.630 59.816 58.200 -0.024 0.000 1.114 202 S CB -1.453 61.729 63.200 -0.030 0.000 0.907 202 S HN 2.384 nan 8.310 nan 0.000 0.470 203 G N -0.806 107.973 108.800 -0.034 0.000 2.148 203 G HA2 -0.317 3.630 3.960 -0.021 0.000 0.254 203 G HA3 -0.317 3.630 3.960 -0.021 0.000 0.254 203 G C -0.007 174.842 174.900 -0.086 0.000 0.981 203 G CA 0.857 45.926 45.100 -0.052 0.000 0.670 203 G HN 0.583 nan 8.290 nan 0.000 0.528 210 Q N 2.086 121.908 119.800 0.037 0.000 2.391 210 Q HA 0.486 4.813 4.340 -0.021 0.000 0.211 210 Q C 0.621 176.787 176.000 0.277 0.000 0.908 210 Q CA 0.819 56.669 55.803 0.078 0.000 0.920 210 Q CB 1.733 30.436 28.738 -0.058 0.000 1.056 210 Q HN 0.748 nan 8.270 nan 0.000 0.523 211 G N 0.220 109.192 108.800 0.287 0.000 2.672 211 G HA2 0.669 4.617 3.960 -0.021 0.000 0.292 211 G HA3 0.669 4.617 3.960 -0.021 0.000 0.292 211 G C -1.292 173.719 174.900 0.186 0.000 1.375 211 G CA -0.592 44.712 45.100 0.340 0.000 0.890 211 G HN 0.014 nan 8.290 nan 0.000 0.476 212 I N 0.640 121.317 120.570 0.177 0.000 2.465 212 I HA 0.265 4.422 4.170 -0.021 0.000 0.291 212 I C 0.024 176.278 176.117 0.229 0.000 1.014 212 I CA -1.107 60.288 61.300 0.158 0.000 1.093 212 I CB 2.351 40.404 38.000 0.088 0.000 1.267 212 I HN 0.122 nan 8.210 nan 0.000 0.431 213 V N 5.052 125.119 119.914 0.255 0.000 2.475 213 V HA -0.032 4.076 4.120 -0.021 0.000 0.292 213 V C 0.830 176.993 176.094 0.114 0.000 1.003 213 V CA 0.805 63.241 62.300 0.227 0.000 1.120 213 V CB 0.664 32.621 31.823 0.223 0.000 0.937 213 V HN 0.990 nan 8.190 nan 0.000 0.476 214 S N 5.097 120.776 115.700 -0.035 0.000 3.334 214 S HA 0.358 4.816 4.470 -0.021 0.000 0.224 214 S C -0.019 174.677 174.600 0.160 0.000 0.959 214 S CA 0.042 58.334 58.200 0.153 0.000 0.815 214 S CB 0.556 63.827 63.200 0.119 0.000 0.861 214 S HN 0.878 nan 8.310 nan 0.000 0.596 215 W N -0.026 121.111 121.300 -0.270 0.000 2.923 215 W HA 0.634 5.281 4.660 -0.021 0.000 0.373 215 W C -0.493 175.841 176.519 -0.307 0.000 1.205 215 W CA -0.457 56.729 57.345 -0.264 0.000 1.180 215 W CB 0.329 29.628 29.460 -0.268 0.000 1.477 215 W HN 0.639 nan 8.180 nan 0.000 0.581 216 G N 0.207 109.048 108.800 0.068 0.000 2.328 216 G HA2 0.397 4.344 3.960 -0.021 0.000 0.295 216 G HA3 0.397 4.344 3.960 -0.021 0.000 0.295 216 G C -1.937 173.088 174.900 0.208 0.000 1.413 216 G CA -0.200 44.857 45.100 -0.071 0.000 0.817 216 G HN 0.676 nan 8.290 nan 0.000 0.546 220 c N 0.958 119.596 118.600 0.064 0.000 3.370 220 c HA 0.800 5.357 4.570 -0.021 0.000 0.190 220 c C -0.521 173.601 174.090 0.053 0.000 1.647 220 c CA -0.701 55.662 56.329 0.058 0.000 1.277 220 c CB -0.827 41.712 42.510 0.048 0.000 2.037 220 c HN 0.617 nan 8.230 nan 0.000 0.537 221 Q N -0.208 119.625 119.800 0.055 0.000 2.896 221 Q HA 0.253 4.580 4.340 -0.021 0.000 0.241 221 Q C -0.624 175.397 176.000 0.036 0.000 0.999 221 Q CA -0.285 55.543 55.803 0.042 0.000 0.912 221 Q CB 0.617 29.382 28.738 0.044 0.000 2.012 221 Q HN 0.518 nan 8.270 nan 0.000 0.489 222 K N 0.776 121.191 120.400 0.024 0.000 2.524 222 K HA 0.162 4.469 4.320 -0.021 0.000 0.279 222 K C 0.552 177.148 176.600 -0.007 0.000 0.993 222 K CA 1.095 57.392 56.287 0.016 0.000 1.030 222 K CB -0.698 31.809 32.500 0.011 0.000 0.891 222 K HN 0.774 nan 8.250 nan 0.000 0.488 223 N N -0.590 118.101 118.700 -0.016 0.000 2.828 223 N HA -0.146 4.581 4.740 -0.021 0.000 0.248 223 N C -0.753 174.676 175.510 -0.134 0.000 1.044 223 N CA 1.347 54.360 53.050 -0.063 0.000 0.851 223 N CB -0.367 38.083 38.487 -0.063 0.000 1.136 223 N HN 0.616 nan 8.380 nan 0.000 0.572 224 K N 0.088 120.438 120.400 -0.083 0.000 2.687 224 K HA 0.299 4.607 4.320 -0.021 0.000 0.197 224 K C -2.497 174.138 176.600 0.059 0.000 1.049 224 K CA -1.265 54.963 56.287 -0.098 0.000 1.030 224 K CB 1.587 34.090 32.500 0.005 0.000 1.261 224 K HN 0.114 nan 8.250 nan 0.000 0.565 225 P HA 0.097 nan 4.420 nan 0.000 0.277 225 P C 0.394 177.740 177.300 0.077 0.000 1.276 225 P CA -0.247 62.910 63.100 0.095 0.000 0.788 225 P CB 0.774 32.517 31.700 0.071 0.000 1.114 226 G N -0.776 108.037 108.800 0.022 0.000 2.467 226 G HA2 0.440 4.387 3.960 -0.021 0.000 0.257 226 G HA3 0.440 4.387 3.960 -0.021 0.000 0.257 226 G C -0.657 173.902 174.900 -0.569 0.000 1.227 226 G CA -0.376 44.566 45.100 -0.263 0.000 0.835 226 G HN 0.323 nan 8.290 nan 0.000 0.556 227 V N 1.764 121.002 119.914 -1.128 0.000 2.495 227 V HA 0.482 4.589 4.120 -0.021 0.000 0.298 227 V C -1.056 174.234 176.094 -1.340 0.000 1.031 227 V CA -0.705 60.856 62.300 -1.231 0.000 0.871 227 V CB 1.017 31.687 31.823 -1.922 0.000 0.988 227 V HN 0.641 nan 8.190 nan 0.000 0.432 228 Y N 0.679 120.567 120.300 -0.686 0.000 2.462 228 Y HA 0.489 5.029 4.550 -0.017 0.000 0.346 228 Y C 0.775 176.388 175.900 -0.477 0.000 0.976 228 Y CA -0.884 56.831 58.100 -0.642 0.000 1.044 228 Y CB 1.914 39.739 38.460 -1.059 0.000 1.230 228 Y HN 0.565 nan 8.280 nan 0.000 0.455 229 T N 2.772 117.297 114.554 -0.048 0.000 2.888 229 T HA 0.034 4.371 4.350 -0.021 0.000 0.301 229 T C 0.110 174.944 174.700 0.224 0.000 1.001 229 T CA -0.394 61.752 62.100 0.077 0.000 1.147 229 T CB 0.179 69.074 68.868 0.046 0.000 0.931 229 T HN 0.402 nan 8.240 nan 0.000 0.541 230 K N 3.831 124.449 120.400 0.363 0.000 2.127 230 K HA 0.207 4.514 4.320 -0.021 0.000 0.261 230 K C 1.004 177.860 176.600 0.427 0.000 1.129 230 K CA -0.325 56.254 56.287 0.486 0.000 0.993 230 K CB -0.128 32.611 32.500 0.398 0.000 1.410 230 K HN 0.398 nan 8.250 nan 0.000 0.380 231 V N 3.155 123.296 119.914 0.379 0.000 2.469 231 V HA -0.341 3.766 4.120 -0.021 0.000 0.251 231 V C 2.338 178.600 176.094 0.281 0.000 1.064 231 V CA 1.848 64.359 62.300 0.351 0.000 1.066 231 V CB -0.971 30.987 31.823 0.225 0.000 0.667 231 V HN 0.990 nan 8.190 nan 0.000 0.461 232 c N 0.513 119.210 118.600 0.163 0.000 2.410 232 c HA -0.107 4.450 4.570 -0.021 0.000 0.281 232 c C 2.286 176.397 174.090 0.036 0.000 1.318 232 c CA 0.707 57.083 56.329 0.078 0.000 1.776 232 c CB -1.664 40.859 42.510 0.022 0.000 1.942 232 c HN 0.575 nan 8.230 nan 0.000 0.508 233 N N 0.190 118.877 118.700 -0.023 0.000 2.512 233 N HA 0.013 4.740 4.740 -0.021 0.000 0.183 233 N C 0.737 176.003 175.510 -0.406 0.000 1.073 233 N CA 1.054 53.946 53.050 -0.264 0.000 0.911 233 N CB -0.413 37.803 38.487 -0.451 0.000 0.964 233 N HN 0.778 nan 8.380 nan 0.000 0.447 234 Y N -1.218 119.144 120.300 0.104 0.000 2.481 234 Y HA 0.257 4.782 4.550 -0.041 0.000 0.247 234 Y C 1.799 177.837 175.900 0.229 0.000 1.151 234 Y CA -0.277 57.938 58.100 0.191 0.000 1.238 234 Y CB 0.248 38.828 38.460 0.199 0.000 1.179 234 Y HN -0.199 nan 8.280 nan 0.000 0.524 235 V N -0.059 119.989 119.914 0.225 0.000 2.343 235 V HA -0.308 3.799 4.120 -0.021 0.000 0.247 235 V C 2.343 178.515 176.094 0.130 0.000 1.051 235 V CA 2.443 64.837 62.300 0.157 0.000 1.036 235 V CB -0.873 31.001 31.823 0.086 0.000 0.654 235 V HN 0.577 nan 8.190 nan 0.000 0.451 236 S N -0.906 114.870 115.700 0.126 0.000 2.368 236 S HA -0.296 4.161 4.470 -0.021 0.000 0.225 236 S C 1.712 176.393 174.600 0.134 0.000 1.030 236 S CA 1.506 59.763 58.200 0.095 0.000 0.999 236 S CB -0.935 62.315 63.200 0.082 0.000 0.844 236 S HN 0.727 nan 8.310 nan 0.000 0.459 237 W N 2.286 123.625 121.300 0.067 0.000 2.358 237 W HA 0.022 4.658 4.660 -0.041 0.000 0.303 237 W C 1.778 178.316 176.519 0.032 0.000 1.208 237 W CA 1.225 58.621 57.345 0.086 0.000 1.274 237 W CB -0.404 29.196 29.460 0.233 0.000 1.138 237 W HN 0.259 nan 8.180 nan 0.000 0.515 238 I N 0.777 121.413 120.570 0.110 0.000 2.179 238 I HA -0.344 3.813 4.170 -0.021 0.000 0.242 238 I C 2.287 178.199 176.117 -0.343 0.000 1.088 238 I CA 1.768 62.956 61.300 -0.188 0.000 1.357 238 I CB -0.603 37.422 38.000 0.042 0.000 1.051 238 I HN -0.117 nan 8.210 nan 0.000 0.409 239 K N 0.476 120.764 120.400 -0.187 0.000 2.057 239 K HA -0.200 4.107 4.320 -0.021 0.000 0.207 239 K C 2.151 178.598 176.600 -0.256 0.000 1.049 239 K CA 1.356 57.518 56.287 -0.208 0.000 0.931 239 K CB -0.183 32.254 32.500 -0.105 0.000 0.714 239 K HN 0.334 nan 8.250 nan 0.000 0.440 240 Q N -0.428 119.231 119.800 -0.234 0.000 2.170 240 Q HA -0.111 4.217 4.340 -0.021 0.000 0.203 240 Q C 1.849 177.650 176.000 -0.332 0.000 0.976 240 Q CA 1.644 57.314 55.803 -0.221 0.000 0.858 240 Q CB 0.020 28.674 28.738 -0.139 0.000 0.907 240 Q HN 0.340 nan 8.270 nan 0.000 0.433 241 T N 0.945 115.171 114.554 -0.546 0.000 2.809 241 T HA -0.014 4.323 4.350 -0.021 0.000 0.260 241 T C 1.896 176.247 174.700 -0.582 0.000 1.039 241 T CA 0.676 62.398 62.100 -0.630 0.000 1.141 241 T CB -0.076 68.156 68.868 -1.060 0.000 0.869 241 T HN 0.169 nan 8.240 nan 0.000 0.437 242 I N 1.592 121.705 120.570 -0.762 0.000 2.226 242 I HA -0.160 3.998 4.170 -0.021 0.000 0.245 242 I C 2.885 178.757 176.117 -0.408 0.000 1.100 242 I CA 1.093 61.825 61.300 -0.948 0.000 1.374 242 I CB -0.430 36.878 38.000 -1.152 0.000 1.057 242 I HN 0.184 nan 8.210 nan 0.000 0.413 243 A N 0.415 123.062 122.820 -0.289 0.000 2.015 243 A HA -0.161 4.146 4.320 -0.021 0.000 0.219 243 A C 2.284 179.815 177.584 -0.088 0.000 1.163 243 A CA 1.880 53.830 52.037 -0.145 0.000 0.646 243 A CB -0.541 18.383 19.000 -0.128 0.000 0.806 243 A HN 0.529 nan 8.150 nan 0.000 0.448 244 S N -1.218 114.415 115.700 -0.112 0.000 2.556 244 S HA 0.213 4.671 4.470 -0.021 0.000 0.216 244 S C 0.435 175.030 174.600 -0.008 0.000 0.970 244 S CA -0.591 57.575 58.200 -0.058 0.000 0.912 244 S CB -0.089 63.066 63.200 -0.074 0.000 0.790 244 S HN 0.492 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.721 118.700 0.035 0.000 1.763 245 N HA 0.000 4.727 4.740 -0.021 0.000 0.220 245 N CA 0.000 53.149 53.050 0.165 0.000 0.885 245 N CB 0.000 38.664 38.487 0.294 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667