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 2ftl_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLD 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 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.312 61.300 0.019 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 17 V N 4.261 124.196 119.914 0.036 0.000 2.427 17 V HA 0.691 4.811 4.120 0.000 0.000 0.286 17 V C 1.175 177.289 176.094 0.033 0.000 1.034 17 V CA 0.554 62.872 62.300 0.029 0.000 0.893 17 V CB 1.322 33.167 31.823 0.036 0.000 0.982 17 V HN 1.131 nan 8.190 nan 0.000 0.452 18 G N 3.501 112.314 108.800 0.022 0.000 2.153 18 G HA2 -0.155 3.805 3.960 0.000 0.000 0.252 18 G HA3 -0.155 3.805 3.960 0.000 0.000 0.252 18 G C 0.487 175.414 174.900 0.045 0.000 0.994 18 G CA 0.262 45.376 45.100 0.023 0.000 0.698 18 G HN 1.289 nan 8.290 nan 0.000 0.521 19 G N -0.703 108.119 108.800 0.036 0.000 2.641 19 G HA2 0.864 4.824 3.960 0.000 0.000 0.239 19 G HA3 0.864 4.824 3.960 0.000 0.000 0.239 19 G C -0.311 174.656 174.900 0.111 0.000 1.402 19 G CA -0.390 44.736 45.100 0.043 0.000 1.046 19 G HN 1.350 nan 8.290 nan 0.000 0.565 20 Y N -3.437 116.849 120.300 -0.023 0.000 2.615 20 Y HA 0.658 5.208 4.550 0.000 0.000 0.341 20 Y C -0.233 175.645 175.900 -0.037 0.000 1.089 20 Y CA -1.322 56.763 58.100 -0.025 0.000 1.049 20 Y CB 0.694 39.142 38.460 -0.021 0.000 1.296 20 Y HN 0.398 nan 8.280 nan 0.000 0.470 21 T N 1.898 116.511 114.554 0.098 0.000 2.769 21 T HA 0.066 4.417 4.350 0.000 0.000 0.293 21 T C 0.862 175.590 174.700 0.047 0.000 0.931 21 T CA -0.178 61.928 62.100 0.010 0.000 1.139 21 T CB 0.061 68.959 68.868 0.049 0.000 0.881 21 T HN 0.908 nan 8.240 nan 0.000 0.532 22 c N 2.876 121.398 118.600 -0.129 0.000 2.413 22 c HA 0.292 4.862 4.570 0.000 0.000 0.277 22 c C 1.711 175.820 174.090 0.031 0.000 1.228 22 c CA 0.571 56.850 56.329 -0.083 0.000 1.731 22 c CB -1.619 40.772 42.510 -0.198 0.000 2.042 22 c HN 1.229 nan 8.230 nan 0.000 0.468 23 G N -1.074 107.727 108.800 0.002 0.000 2.697 23 G HA2 0.438 4.398 3.960 0.000 0.000 0.684 23 G HA3 0.438 4.398 3.960 0.000 0.000 0.684 23 G C -0.500 174.403 174.900 0.005 0.000 1.274 23 G CA -0.458 44.655 45.100 0.022 0.000 0.806 23 G HN 1.115 nan 8.290 nan 0.000 0.644 24 A N 1.387 124.220 122.820 0.021 0.000 2.563 24 A HA 0.451 4.771 4.320 0.000 0.000 0.256 24 A C 1.389 178.983 177.584 0.016 0.000 1.056 24 A CA 1.397 53.451 52.037 0.028 0.000 0.775 24 A CB -0.786 18.235 19.000 0.035 0.000 0.973 24 A HN 2.185 nan 8.150 nan 0.000 0.516 25 N N 0.516 119.223 118.700 0.013 0.000 2.714 25 N HA -0.235 4.505 4.740 0.000 0.000 0.250 25 N C 0.792 176.286 175.510 -0.027 0.000 1.117 25 N CA 1.203 54.252 53.050 -0.002 0.000 0.719 25 N CB -1.647 36.851 38.487 0.018 0.000 1.081 25 N HN 0.968 nan 8.380 nan 0.000 0.557 26 T N -4.233 110.296 114.554 -0.042 0.000 3.118 26 T HA 0.158 4.508 4.350 0.000 0.000 0.260 26 T C 0.619 175.268 174.700 -0.085 0.000 1.139 26 T CA 0.541 62.620 62.100 -0.035 0.000 1.085 26 T CB 0.418 69.280 68.868 -0.010 0.000 0.934 26 T HN 0.076 nan 8.240 nan 0.000 0.518 27 V N 3.501 123.300 119.914 -0.190 0.000 2.320 27 V HA 0.285 4.405 4.120 0.000 0.000 0.257 27 V C -1.568 174.245 176.094 -0.469 0.000 0.996 27 V CA -1.676 60.362 62.300 -0.437 0.000 0.928 27 V CB 1.151 32.667 31.823 -0.512 0.000 1.169 27 V HN 0.168 nan 8.190 nan 0.000 0.475 28 P HA -0.176 nan 4.420 nan 0.000 0.223 28 P C 1.029 178.307 177.300 -0.036 0.000 1.144 28 P CA 1.430 64.480 63.100 -0.082 0.000 0.783 28 P CB 0.074 31.793 31.700 0.030 0.000 0.771 29 Y N -1.256 119.069 120.300 0.041 0.000 2.482 29 Y HA 0.371 4.921 4.550 0.000 0.000 0.270 29 Y C 1.226 177.161 175.900 0.059 0.000 1.152 29 Y CA -1.013 57.116 58.100 0.049 0.000 1.292 29 Y CB -1.269 37.216 38.460 0.041 0.000 1.070 29 Y HN -0.137 nan 8.280 nan 0.000 0.528 30 Q N 2.841 122.496 119.800 -0.242 0.000 2.296 30 Q HA 0.429 4.770 4.340 0.000 0.000 0.262 30 Q C -0.472 175.600 176.000 0.121 0.000 0.981 30 Q CA -0.455 55.306 55.803 -0.071 0.000 0.905 30 Q CB 1.185 29.765 28.738 -0.263 0.000 1.186 30 Q HN 0.350 nan 8.270 nan 0.000 0.399 31 V N 0.874 120.902 119.914 0.190 0.000 3.046 31 V HA 0.856 4.976 4.120 0.000 0.000 0.316 31 V C -0.663 175.591 176.094 0.266 0.000 1.104 31 V CA -0.735 61.686 62.300 0.202 0.000 1.006 31 V CB 1.984 33.867 31.823 0.100 0.000 1.058 31 V HN 0.732 nan 8.190 nan 0.000 0.440 32 S N 2.222 117.986 115.700 0.107 0.000 2.454 32 S HA 0.712 5.182 4.470 0.000 0.000 0.306 32 S C -0.741 173.748 174.600 -0.185 0.000 1.100 32 S CA -0.761 57.443 58.200 0.006 0.000 1.087 32 S CB 0.788 63.825 63.200 -0.272 0.000 1.019 32 S HN 0.796 nan 8.310 nan 0.000 0.480 33 L N 5.218 126.207 121.223 -0.391 0.000 2.264 33 L HA 0.508 4.848 4.340 0.000 0.000 0.289 33 L C 0.643 177.184 176.870 -0.549 0.000 1.044 33 L CA -0.653 53.868 54.840 -0.531 0.000 0.807 33 L CB 0.924 42.466 42.059 -0.862 0.000 1.192 33 L HN 0.684 nan 8.230 nan 0.000 0.425 38 G N 1.196 109.871 108.800 -0.209 0.000 2.195 38 G HA2 -0.135 3.825 3.960 0.000 0.000 0.224 38 G HA3 -0.135 3.825 3.960 0.000 0.000 0.224 38 G C -0.250 174.716 174.900 0.111 0.000 0.990 38 G CA 0.640 45.722 45.100 -0.029 0.000 0.639 38 G HN 1.848 nan 8.290 nan 0.000 0.514 39 Y N -2.756 117.523 120.300 -0.036 0.000 2.765 39 Y HA 0.646 5.196 4.550 0.000 0.000 0.350 39 Y C -0.553 175.365 175.900 0.028 0.000 1.196 39 Y CA -1.210 56.876 58.100 -0.024 0.000 1.119 39 Y CB 0.037 38.482 38.460 -0.025 0.000 1.368 39 Y HN 0.500 nan 8.280 nan 0.000 0.463 40 H N 2.372 121.441 119.070 -0.001 0.000 2.848 40 H HA 0.362 4.918 4.556 0.000 0.000 0.317 40 H C -0.025 175.337 175.328 0.057 0.000 1.046 40 H CA 0.501 56.483 56.048 -0.109 0.000 1.470 40 H CB 0.565 30.216 29.762 -0.185 0.000 1.483 40 H HN 0.655 nan 8.280 nan 0.000 0.548 41 F N 1.260 120.801 119.950 -0.682 0.000 2.834 41 F HA 0.443 4.970 4.527 0.000 0.000 0.332 41 F C -0.552 175.006 175.800 -0.403 0.000 1.056 41 F CA -0.629 57.138 58.000 -0.388 0.000 1.178 41 F CB 0.094 38.908 39.000 -0.310 0.000 1.037 41 F HN 0.468 nan 8.300 nan 0.000 0.580 42 c N 0.385 118.192 118.600 -1.322 0.000 3.306 42 c HA 0.782 5.352 4.570 0.000 0.000 0.335 42 c C 0.539 174.307 174.090 -0.538 0.000 1.382 42 c CA -0.473 55.394 56.329 -0.769 0.000 1.254 42 c CB 1.200 43.254 42.510 -0.760 0.000 1.555 42 c HN 0.689 nan 8.230 nan 0.000 0.463 43 G N -0.350 108.364 108.800 -0.143 0.000 2.820 43 G HA2 0.866 4.826 3.960 0.000 0.000 0.291 43 G HA3 0.866 4.826 3.960 0.000 0.000 0.291 43 G C -0.457 174.433 174.900 -0.016 0.000 1.323 43 G CA 0.070 45.207 45.100 0.062 0.000 1.055 43 G HN 1.475 nan 8.290 nan 0.000 0.520 44 G N -1.783 107.055 108.800 0.063 0.000 2.523 44 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 44 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 44 G C -1.408 173.567 174.900 0.124 0.000 1.450 44 G CA -0.307 44.829 45.100 0.060 0.000 0.790 44 G HN 0.866 nan 8.290 nan 0.000 0.496 45 S N -0.358 115.425 115.700 0.139 0.000 2.561 45 S HA 0.485 4.956 4.470 0.000 0.000 0.303 45 S C -0.607 174.096 174.600 0.171 0.000 1.110 45 S CA -0.495 57.826 58.200 0.202 0.000 1.034 45 S CB 1.621 64.935 63.200 0.190 0.000 1.010 45 S HN 0.739 nan 8.310 nan 0.000 0.482 46 L N 5.211 126.551 121.223 0.196 0.000 2.361 46 L HA 0.391 4.731 4.340 0.000 0.000 0.278 46 L C 0.695 177.651 176.870 0.144 0.000 1.113 46 L CA 0.319 55.255 54.840 0.161 0.000 0.849 46 L CB 0.072 42.225 42.059 0.156 0.000 1.155 46 L HN 0.813 nan 8.230 nan 0.000 0.452 47 I N 1.136 121.787 120.570 0.135 0.000 4.070 47 I HA 0.411 4.582 4.170 0.000 0.000 0.328 47 I C -0.076 176.100 176.117 0.099 0.000 1.298 47 I CA -0.151 61.207 61.300 0.097 0.000 1.173 47 I CB -0.045 38.002 38.000 0.078 0.000 1.051 47 I HN 0.687 nan 8.210 nan 0.000 0.409 48 N N 0.081 118.863 118.700 0.138 0.000 3.185 48 N HA 0.028 4.768 4.740 0.000 0.000 0.238 48 N C 0.362 175.953 175.510 0.134 0.000 1.451 48 N CA 0.002 53.130 53.050 0.131 0.000 0.888 48 N CB 0.759 39.328 38.487 0.136 0.000 1.413 48 N HN -0.069 nan 8.380 nan 0.000 0.511 49 S N -0.682 115.080 115.700 0.104 0.000 2.440 49 S HA -0.219 4.252 4.470 0.000 0.000 0.240 49 S C 0.699 175.326 174.600 0.046 0.000 1.014 49 S CA 1.526 59.768 58.200 0.071 0.000 0.980 49 S CB -0.487 62.745 63.200 0.054 0.000 0.775 49 S HN 0.672 nan 8.310 nan 0.000 0.499 50 Q N -1.373 118.471 119.800 0.072 0.000 2.164 50 Q HA 0.309 4.649 4.340 0.000 0.000 0.226 50 Q C -1.158 174.660 176.000 -0.303 0.000 0.813 50 Q CA -0.284 55.458 55.803 -0.102 0.000 0.978 50 Q CB 0.660 29.324 28.738 -0.123 0.000 1.149 50 Q HN 0.630 nan 8.270 nan 0.000 0.489 51 W N 0.282 121.584 121.300 0.004 0.000 2.915 51 W HA 0.589 5.249 4.660 0.000 0.000 0.337 51 W C -0.869 175.659 176.519 0.014 0.000 1.102 51 W CA -0.675 56.670 57.345 0.001 0.000 1.224 51 W CB 1.487 30.937 29.460 -0.016 0.000 1.416 51 W HN -0.356 nan 8.180 nan 0.000 0.503 52 V N 3.160 123.230 119.914 0.260 0.000 2.656 52 V HA 0.539 4.659 4.120 0.000 0.000 0.307 52 V C -0.667 175.536 176.094 0.182 0.000 1.051 52 V CA -1.131 61.272 62.300 0.170 0.000 0.893 52 V CB 1.912 33.786 31.823 0.085 0.000 0.999 52 V HN 0.286 nan 8.190 nan 0.000 0.426 53 V N 3.446 123.447 119.914 0.145 0.000 2.427 53 V HA 0.755 4.875 4.120 0.000 0.000 0.286 53 V C 0.189 176.336 176.094 0.088 0.000 1.034 53 V CA 0.206 62.583 62.300 0.129 0.000 0.893 53 V CB 1.619 33.514 31.823 0.120 0.000 0.982 53 V HN 0.976 nan 8.190 nan 0.000 0.452 54 S N 2.822 118.559 115.700 0.061 0.000 2.880 54 S HA 0.876 5.346 4.470 0.000 0.000 0.308 54 S C -0.604 173.972 174.600 -0.040 0.000 1.195 54 S CA 0.104 58.304 58.200 0.000 0.000 0.866 54 S CB 1.691 64.868 63.200 -0.038 0.000 1.254 54 S HN 1.102 nan 8.310 nan 0.000 0.571 55 A N 0.514 123.254 122.820 -0.134 0.000 2.293 55 A HA 0.763 5.084 4.320 0.000 0.000 0.302 55 A C 1.172 178.593 177.584 -0.271 0.000 1.119 55 A CA 0.167 52.071 52.037 -0.222 0.000 0.823 55 A CB 0.389 19.145 19.000 -0.407 0.000 1.097 55 A HN 1.345 nan 8.150 nan 0.000 0.491 56 A N 0.756 123.372 122.820 -0.340 0.000 1.972 56 A HA -0.135 4.185 4.320 0.000 0.000 0.219 56 A C 1.711 179.040 177.584 -0.425 0.000 1.169 56 A CA 1.714 53.450 52.037 -0.501 0.000 0.635 56 A CB -0.975 17.351 19.000 -1.122 0.000 0.810 56 A HN 1.063 nan 8.150 nan 0.000 0.446 57 H N -2.231 116.657 119.070 -0.304 0.000 2.559 57 H HA 0.014 4.570 4.556 0.000 0.000 0.273 57 H C 1.188 176.560 175.328 0.072 0.000 1.000 57 H CA 1.128 57.149 56.048 -0.044 0.000 1.195 57 H CB -0.643 29.160 29.762 0.068 0.000 1.368 57 H HN 0.393 nan 8.280 nan 0.000 0.592 58 c N 1.031 119.503 118.600 -0.213 0.000 2.697 58 c HA 0.088 4.659 4.570 0.000 0.000 0.267 58 c C 0.788 174.981 174.090 0.172 0.000 1.278 58 c CA -0.682 55.659 56.329 0.020 0.000 1.708 58 c CB -2.260 40.174 42.510 -0.126 0.000 1.860 58 c HN 0.542 nan 8.230 nan 0.000 0.589 59 Y N 2.872 123.175 120.300 0.004 0.000 2.620 59 Y HA 0.283 4.833 4.550 0.000 0.000 0.330 59 Y C 0.373 176.266 175.900 -0.012 0.000 1.186 59 Y CA 1.048 59.154 58.100 0.011 0.000 1.467 59 Y CB 0.051 38.505 38.460 -0.010 0.000 1.262 59 Y HN 0.224 nan 8.280 nan 0.000 0.550 60 K N 3.343 123.300 120.400 -0.737 0.000 2.578 60 K HA 0.265 4.585 4.320 0.000 0.000 0.269 60 K C -1.266 174.938 176.600 -0.659 0.000 0.941 60 K CA -0.775 55.160 56.287 -0.586 0.000 0.847 60 K CB 1.626 33.763 32.500 -0.605 0.000 1.397 60 K HN 0.692 nan 8.250 nan 0.000 0.422 61 S N -0.011 115.434 115.700 -0.424 0.000 2.584 61 S HA 0.518 4.988 4.470 0.000 0.000 0.273 61 S C 0.890 175.354 174.600 -0.228 0.000 1.311 61 S CA 0.392 58.423 58.200 -0.280 0.000 1.034 61 S CB 1.201 64.324 63.200 -0.128 0.000 0.939 61 S HN 0.992 nan 8.310 nan 0.000 0.513 62 G N 1.628 110.324 108.800 -0.173 0.000 2.147 62 G HA2 -0.224 3.737 3.960 0.000 0.000 0.244 62 G HA3 -0.224 3.737 3.960 0.000 0.000 0.244 62 G C -0.039 174.775 174.900 -0.144 0.000 1.005 62 G CA -0.054 44.962 45.100 -0.140 0.000 0.713 62 G HN 0.827 nan 8.290 nan 0.000 0.515 63 I N 0.454 120.937 120.570 -0.145 0.000 2.618 63 I HA 0.173 4.343 4.170 0.000 0.000 0.284 63 I C 0.804 176.865 176.117 -0.094 0.000 1.146 63 I CA 0.489 61.737 61.300 -0.087 0.000 1.425 63 I CB 1.122 39.089 38.000 -0.056 0.000 1.383 63 I HN 0.308 nan 8.210 nan 0.000 0.562 64 Q N 6.046 125.784 119.800 -0.104 0.000 2.333 64 Q HA 0.427 4.767 4.340 0.000 0.000 0.268 64 Q C -1.515 174.389 176.000 -0.160 0.000 1.007 64 Q CA -0.726 54.997 55.803 -0.133 0.000 0.810 64 Q CB 1.988 30.622 28.738 -0.174 0.000 1.264 64 Q HN 0.483 nan 8.270 nan 0.000 0.452 65 V N 4.910 124.751 119.914 -0.121 0.000 2.461 65 V HA 0.381 4.501 4.120 0.000 0.000 0.275 65 V C -0.044 175.994 176.094 -0.094 0.000 1.047 65 V CA -0.285 61.950 62.300 -0.107 0.000 0.955 65 V CB 1.119 32.905 31.823 -0.061 0.000 0.988 65 V HN 0.712 nan 8.190 nan 0.000 0.471 66 R N 5.076 125.500 120.500 -0.127 0.000 2.288 66 R HA 0.618 4.958 4.340 0.000 0.000 0.326 66 R C -1.159 175.172 176.300 0.052 0.000 0.959 66 R CA -0.551 55.508 56.100 -0.069 0.000 0.834 66 R CB 1.127 31.236 30.300 -0.319 0.000 1.157 66 R HN 0.510 nan 8.270 nan 0.000 0.470 70 E N 0.412 120.713 120.200 0.168 0.000 2.313 70 E HA 0.424 4.775 4.350 0.000 0.000 0.272 70 E C 0.033 176.826 176.600 0.323 0.000 1.038 70 E CA -0.202 56.309 56.400 0.186 0.000 0.863 70 E CB 2.603 32.331 29.700 0.047 0.000 1.060 70 E HN 0.205 nan 8.360 nan 0.000 0.402 71 D N 0.709 121.265 120.400 0.260 0.000 3.045 71 D HA -0.066 4.574 4.640 0.000 0.000 0.196 71 D C -0.135 176.361 176.300 0.327 0.000 1.520 71 D CA -0.141 54.038 54.000 0.299 0.000 1.466 71 D CB 0.182 41.072 40.800 0.149 0.000 1.152 71 D HN 0.241 nan 8.370 nan 0.000 0.254 72 N N 1.401 120.198 118.700 0.162 0.000 2.399 72 N HA 0.021 4.762 4.740 0.000 0.000 0.259 72 N C 0.720 176.229 175.510 -0.000 0.000 1.160 72 N CA -0.033 53.080 53.050 0.105 0.000 0.946 72 N CB 0.692 39.219 38.487 0.068 0.000 1.156 72 N HN 0.270 nan 8.380 nan 0.000 0.489 73 I N 3.676 124.164 120.570 -0.136 0.000 2.756 73 I HA -0.094 4.076 4.170 0.000 0.000 0.262 73 I C 1.175 177.185 176.117 -0.178 0.000 1.225 73 I CA 0.845 61.924 61.300 -0.369 0.000 1.472 73 I CB -0.023 37.488 38.000 -0.816 0.000 1.094 73 I HN 0.511 nan 8.210 nan 0.000 0.454 74 N N -0.790 117.865 118.700 -0.075 0.000 2.254 74 N HA 0.173 4.913 4.740 0.000 0.000 0.190 74 N C -0.418 175.095 175.510 0.005 0.000 1.107 74 N CA 0.257 53.291 53.050 -0.027 0.000 0.869 74 N CB 1.272 39.756 38.487 -0.005 0.000 0.983 74 N HN 0.068 nan 8.380 nan 0.000 0.487 75 V N 1.100 121.022 119.914 0.013 0.000 2.789 75 V HA 0.298 4.418 4.120 0.000 0.000 0.311 75 V C -0.007 176.106 176.094 0.031 0.000 1.073 75 V CA -0.904 61.411 62.300 0.024 0.000 0.921 75 V CB 2.909 34.745 31.823 0.022 0.000 1.009 75 V HN -0.288 nan 8.190 nan 0.000 0.426 76 V N 3.735 123.664 119.914 0.024 0.000 2.415 76 V HA 0.172 4.292 4.120 0.000 0.000 0.267 76 V C 0.978 177.068 176.094 -0.008 0.000 1.042 76 V CA 0.313 62.614 62.300 0.001 0.000 1.000 76 V CB 0.562 32.367 31.823 -0.030 0.000 1.015 76 V HN 1.024 nan 8.190 nan 0.000 0.478 77 E N 3.483 123.680 120.200 -0.005 0.000 2.481 77 E HA 0.275 4.625 4.350 0.000 0.000 0.198 77 E C 1.627 178.218 176.600 -0.014 0.000 1.027 77 E CA 0.584 56.984 56.400 -0.000 0.000 0.900 77 E CB 0.755 30.467 29.700 0.019 0.000 0.993 77 E HN 1.042 nan 8.360 nan 0.000 0.482 78 G N 1.710 110.487 108.800 -0.038 0.000 2.213 78 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 78 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 78 G C 0.658 175.531 174.900 -0.045 0.000 0.992 78 G CA 0.010 45.082 45.100 -0.046 0.000 0.632 78 G HN 0.226 nan 8.290 nan 0.000 0.511 79 N N 0.918 119.601 118.700 -0.029 0.000 2.204 79 N HA 0.184 4.924 4.740 0.000 0.000 0.219 79 N C -0.080 175.421 175.510 -0.016 0.000 1.151 79 N CA 0.143 53.184 53.050 -0.015 0.000 0.867 79 N CB 0.762 39.254 38.487 0.009 0.000 1.043 79 N HN 0.536 nan 8.380 nan 0.000 0.516 80 E N 1.076 121.242 120.200 -0.057 0.000 2.349 80 E HA 0.232 4.583 4.350 0.000 0.000 0.265 80 E C -0.228 176.303 176.600 -0.116 0.000 1.064 80 E CA 0.194 56.560 56.400 -0.057 0.000 0.886 80 E CB 1.003 30.623 29.700 -0.133 0.000 1.036 80 E HN 0.034 nan 8.360 nan 0.000 0.413 81 Q N 1.804 121.618 119.800 0.023 0.000 2.275 81 Q HA 0.331 4.671 4.340 0.000 0.000 0.266 81 Q C -1.166 175.008 176.000 0.289 0.000 1.002 81 Q CA -0.195 55.635 55.803 0.044 0.000 0.761 81 Q CB 1.401 30.168 28.738 0.048 0.000 1.255 81 Q HN 0.513 nan 8.270 nan 0.000 0.446 82 F N 4.349 124.279 119.950 -0.034 0.000 2.361 82 F HA 0.528 5.056 4.527 0.000 0.000 0.364 82 F C 0.112 175.886 175.800 -0.044 0.000 1.120 82 F CA -0.881 57.093 58.000 -0.043 0.000 1.102 82 F CB 0.947 39.920 39.000 -0.044 0.000 1.183 82 F HN 0.283 nan 8.300 nan 0.000 0.476 83 I N 2.465 123.104 120.570 0.114 0.000 2.499 83 I HA 0.195 4.365 4.170 0.000 0.000 0.288 83 I C -0.189 175.915 176.117 -0.022 0.000 1.048 83 I CA -0.553 60.766 61.300 0.031 0.000 1.062 83 I CB 2.093 40.096 38.000 0.005 0.000 1.238 83 I HN 0.396 nan 8.210 nan 0.000 0.426 84 S N 3.667 119.347 115.700 -0.034 0.000 2.579 84 S HA 0.432 4.902 4.470 0.000 0.000 0.275 84 S C 0.341 174.890 174.600 -0.086 0.000 1.345 84 S CA -0.638 57.525 58.200 -0.061 0.000 1.031 84 S CB 1.145 64.313 63.200 -0.054 0.000 0.892 84 S HN 0.693 nan 8.310 nan 0.000 0.529 85 A N 1.777 124.538 122.820 -0.098 0.000 2.366 85 A HA 0.419 4.740 4.320 0.000 0.000 0.272 85 A C 1.159 178.673 177.584 -0.116 0.000 1.135 85 A CA -0.355 51.610 52.037 -0.120 0.000 0.804 85 A CB 0.136 19.070 19.000 -0.109 0.000 1.064 85 A HN 0.884 nan 8.150 nan 0.000 0.499 86 S N 1.630 117.241 115.700 -0.148 0.000 2.492 86 S HA 0.231 4.701 4.470 0.000 0.000 0.218 86 S C 0.496 175.036 174.600 -0.100 0.000 1.016 86 S CA 0.266 58.393 58.200 -0.121 0.000 0.916 86 S CB 0.012 63.127 63.200 -0.141 0.000 0.791 86 S HN 0.675 nan 8.310 nan 0.000 0.513 87 K N 1.184 121.509 120.400 -0.125 0.000 2.546 87 K HA 0.479 4.799 4.320 0.000 0.000 0.264 87 K C -1.664 174.937 176.600 0.001 0.000 0.937 87 K CA -0.369 55.892 56.287 -0.043 0.000 0.833 87 K CB 2.277 34.757 32.500 -0.034 0.000 1.378 87 K HN 0.201 nan 8.250 nan 0.000 0.432 88 S N 1.561 117.327 115.700 0.111 0.000 2.524 88 S HA 0.441 4.912 4.470 0.000 0.000 0.227 88 S C -0.406 174.365 174.600 0.286 0.000 1.304 88 S CA -0.759 57.554 58.200 0.188 0.000 1.185 88 S CB -0.281 63.005 63.200 0.145 0.000 1.104 88 S HN 0.491 nan 8.310 nan 0.000 0.475 89 I N 3.095 123.825 120.570 0.268 0.000 2.291 89 I HA 0.276 4.446 4.170 0.000 0.000 0.292 89 I C -0.153 176.133 176.117 0.282 0.000 1.064 89 I CA -0.837 60.616 61.300 0.255 0.000 1.269 89 I CB 1.066 39.209 38.000 0.239 0.000 1.418 89 I HN 0.336 nan 8.210 nan 0.000 0.485 90 V N 5.818 125.854 119.914 0.202 0.000 2.649 90 V HA 0.033 4.153 4.120 0.000 0.000 0.292 90 V C 0.793 177.008 176.094 0.202 0.000 1.055 90 V CA -0.495 61.892 62.300 0.145 0.000 1.023 90 V CB 0.871 32.695 31.823 0.002 0.000 0.992 90 V HN 0.605 nan 8.190 nan 0.000 0.480 91 H N 8.026 127.123 119.070 0.046 0.000 3.094 91 H HA 0.010 4.566 4.556 0.000 0.000 0.320 91 H C -1.384 173.940 175.328 -0.007 0.000 1.000 91 H CA -0.978 54.982 56.048 -0.147 0.000 1.413 91 H CB 1.493 30.968 29.762 -0.479 0.000 1.405 91 H HN 0.427 nan 8.280 nan 0.000 0.586 92 P HA -0.096 nan 4.420 nan 0.000 0.223 92 P C 0.626 177.982 177.300 0.094 0.000 1.144 92 P CA 0.875 63.964 63.100 -0.019 0.000 0.783 92 P CB 0.419 32.082 31.700 -0.063 0.000 0.771 93 S N -1.935 113.946 115.700 0.300 0.000 2.568 93 S HA 0.090 4.560 4.470 0.000 0.000 0.232 93 S C 0.278 174.981 174.600 0.172 0.000 0.975 93 S CA -0.657 57.681 58.200 0.231 0.000 0.949 93 S CB -0.832 62.503 63.200 0.225 0.000 0.829 93 S HN 0.206 nan 8.310 nan 0.000 0.479 94 Y N 3.519 123.869 120.300 0.084 0.000 2.620 94 Y HA 0.107 4.657 4.550 0.000 0.000 0.330 94 Y C 0.283 176.176 175.900 -0.010 0.000 1.186 94 Y CA 0.120 58.223 58.100 0.005 0.000 1.467 94 Y CB 0.315 38.783 38.460 0.013 0.000 1.262 94 Y HN 0.070 nan 8.280 nan 0.000 0.550 95 N N 3.923 122.219 118.700 -0.673 0.000 2.476 95 N HA 0.034 4.774 4.740 0.000 0.000 0.257 95 N C 0.163 175.096 175.510 -0.960 0.000 0.970 95 N CA 0.144 52.828 53.050 -0.610 0.000 0.938 95 N CB 1.471 39.775 38.487 -0.304 0.000 1.144 95 N HN 0.814 nan 8.380 nan 0.000 0.500 96 S N 2.398 117.599 115.700 -0.831 0.000 2.555 96 S HA -0.087 4.383 4.470 0.000 0.000 0.230 96 S C 1.224 175.646 174.600 -0.297 0.000 0.978 96 S CA 0.694 58.569 58.200 -0.542 0.000 0.934 96 S CB -0.044 63.028 63.200 -0.213 0.000 0.766 96 S HN 0.720 nan 8.310 nan 0.000 0.533 97 N N 1.548 120.074 118.700 -0.291 0.000 2.511 97 N HA -0.046 4.694 4.740 0.000 0.000 0.190 97 N C 1.755 177.111 175.510 -0.257 0.000 1.037 97 N CA 1.331 54.248 53.050 -0.222 0.000 0.895 97 N CB -0.146 38.239 38.487 -0.170 0.000 1.149 97 N HN 0.460 nan 8.380 nan 0.000 0.437 98 T N -1.472 112.931 114.554 -0.252 0.000 3.067 98 T HA 0.144 4.494 4.350 0.000 0.000 0.261 98 T C 1.005 175.539 174.700 -0.277 0.000 1.110 98 T CA 0.589 62.545 62.100 -0.240 0.000 1.113 98 T CB -0.305 68.468 68.868 -0.158 0.000 0.917 98 T HN 0.296 nan 8.240 nan 0.000 0.499 99 L N -0.150 120.909 121.223 -0.273 0.000 4.759 99 L HA -0.182 4.158 4.340 0.000 0.000 0.419 99 L C 0.396 177.285 176.870 0.031 0.000 1.093 99 L CA 0.237 54.997 54.840 -0.133 0.000 1.037 99 L CB -2.758 39.123 42.059 -0.297 0.000 2.095 99 L HN 0.543 nan 8.230 nan 0.000 0.739 100 N N 1.759 120.436 118.700 -0.039 0.000 2.492 100 N HA 0.042 4.782 4.740 0.000 0.000 0.260 100 N C 0.516 176.071 175.510 0.076 0.000 1.215 100 N CA 0.297 53.364 53.050 0.028 0.000 0.923 100 N CB 0.305 38.780 38.487 -0.019 0.000 1.092 100 N HN 0.299 nan 8.380 nan 0.000 0.448 101 N N 1.754 120.495 118.700 0.068 0.000 2.756 101 N HA -0.189 4.551 4.740 0.000 0.000 0.248 101 N C -1.280 174.217 175.510 -0.021 0.000 1.062 101 N CA 0.542 53.535 53.050 -0.095 0.000 0.696 101 N CB -1.093 37.219 38.487 -0.291 0.000 0.946 101 N HN 0.665 nan 8.380 nan 0.000 0.548 102 D N 1.328 121.763 120.400 0.058 0.000 2.608 102 D HA 0.374 5.014 4.640 0.000 0.000 0.224 102 D C 0.072 176.285 176.300 -0.145 0.000 1.123 102 D CA 0.089 54.105 54.000 0.027 0.000 1.030 102 D CB -0.248 40.673 40.800 0.202 0.000 1.093 102 D HN 0.514 nan 8.370 nan 0.000 0.497 103 I N 1.549 121.972 120.570 -0.244 0.000 2.722 103 I HA 0.446 4.616 4.170 0.000 0.000 0.295 103 I C -1.744 174.349 176.117 -0.040 0.000 1.161 103 I CA -0.968 60.220 61.300 -0.188 0.000 1.032 103 I CB 1.866 39.639 38.000 -0.379 0.000 1.244 103 I HN 0.087 nan 8.210 nan 0.000 0.421 104 M N 7.745 127.383 119.600 0.064 0.000 2.433 104 M HA 0.540 5.020 4.480 0.000 0.000 0.290 104 M C -2.266 174.164 176.300 0.217 0.000 1.173 104 M CA -0.632 54.767 55.300 0.165 0.000 0.905 104 M CB 2.230 34.883 32.600 0.087 0.000 1.692 104 M HN 0.498 nan 8.290 nan 0.000 0.462 105 L N 5.463 126.855 121.223 0.282 0.000 2.322 105 L HA 0.611 4.951 4.340 0.000 0.000 0.281 105 L C -1.067 176.012 176.870 0.348 0.000 1.014 105 L CA -0.669 54.353 54.840 0.303 0.000 0.815 105 L CB 1.867 44.051 42.059 0.208 0.000 1.247 105 L HN 0.685 nan 8.230 nan 0.000 0.421 106 I N 3.444 124.188 120.570 0.289 0.000 2.389 106 I HA 0.325 4.495 4.170 0.000 0.000 0.288 106 I C -0.135 175.878 176.117 -0.174 0.000 0.999 106 I CA -0.560 60.787 61.300 0.078 0.000 1.129 106 I CB 1.970 39.978 38.000 0.014 0.000 1.288 106 I HN 0.530 nan 8.210 nan 0.000 0.444 107 K N 6.946 126.994 120.400 -0.587 0.000 2.172 107 K HA 0.549 4.869 4.320 0.000 0.000 0.276 107 K C -0.943 175.316 176.600 -0.568 0.000 1.013 107 K CA -0.576 55.005 56.287 -1.177 0.000 0.913 107 K CB 1.033 32.658 32.500 -1.458 0.000 1.055 107 K HN 0.555 nan 8.250 nan 0.000 0.461 108 L N 4.807 125.735 121.223 -0.492 0.000 2.326 108 L HA 0.169 4.509 4.340 0.000 0.000 0.278 108 L C 1.506 178.239 176.870 -0.228 0.000 1.092 108 L CA -0.212 54.471 54.840 -0.262 0.000 0.810 108 L CB 1.123 43.077 42.059 -0.176 0.000 1.153 108 L HN 0.808 nan 8.230 nan 0.000 0.439 109 K N 1.450 121.759 120.400 -0.153 0.000 2.152 109 K HA -0.116 4.204 4.320 0.000 0.000 0.206 109 K C 0.480 177.026 176.600 -0.091 0.000 1.048 109 K CA 1.159 57.377 56.287 -0.114 0.000 0.933 109 K CB 0.246 32.698 32.500 -0.079 0.000 0.721 109 K HN 0.759 nan 8.250 nan 0.000 0.447 110 S N -1.256 114.397 115.700 -0.078 0.000 2.549 110 S HA 0.655 5.126 4.470 0.000 0.000 0.280 110 S C -0.771 173.796 174.600 -0.054 0.000 1.109 110 S CA -0.979 57.188 58.200 -0.054 0.000 0.905 110 S CB 1.955 65.135 63.200 -0.033 0.000 1.081 110 S HN 0.195 nan 8.310 nan 0.000 0.477 111 A N 1.598 124.396 122.820 -0.038 0.000 2.488 111 A HA 0.630 4.950 4.320 0.000 0.000 0.249 111 A C 0.792 178.371 177.584 -0.009 0.000 1.083 111 A CA -0.015 52.008 52.037 -0.023 0.000 0.768 111 A CB -0.663 18.334 19.000 -0.004 0.000 1.017 111 A HN 1.659 nan 8.150 nan 0.000 0.496 112 A N 2.549 125.369 122.820 -0.000 0.000 2.425 112 A HA 0.487 4.807 4.320 0.000 0.000 0.249 112 A C 0.825 178.421 177.584 0.020 0.000 1.084 112 A CA 0.328 52.373 52.037 0.014 0.000 0.781 112 A CB 0.106 19.122 19.000 0.027 0.000 1.019 112 A HN 1.378 nan 8.150 nan 0.000 0.490 113 S N 2.283 117.993 115.700 0.018 0.000 2.422 113 S HA 0.450 4.920 4.470 0.000 0.000 0.283 113 S C -0.235 174.380 174.600 0.025 0.000 1.163 113 S CA -0.475 57.735 58.200 0.017 0.000 1.054 113 S CB -0.856 62.349 63.200 0.009 0.000 0.967 113 S HN 0.476 nan 8.310 nan 0.000 0.499 114 L N 5.194 126.435 121.223 0.029 0.000 2.325 114 L HA 0.458 4.798 4.340 0.000 0.000 0.279 114 L C 1.033 177.921 176.870 0.030 0.000 1.054 114 L CA -0.896 53.966 54.840 0.036 0.000 0.804 114 L CB 1.083 43.167 42.059 0.043 0.000 1.200 114 L HN 0.704 nan 8.230 nan 0.000 0.436 115 D N 0.949 121.368 120.400 0.032 0.000 2.432 115 D HA -0.010 4.631 4.640 0.000 0.000 0.270 115 D C 1.135 177.451 176.300 0.028 0.000 1.256 115 D CA 0.805 54.820 54.000 0.026 0.000 1.022 115 D CB -0.156 40.659 40.800 0.025 0.000 0.916 115 D HN 0.469 nan 8.370 nan 0.000 0.253 116 S N -1.449 114.269 115.700 0.028 0.000 2.575 116 S HA 0.209 4.679 4.470 0.000 0.000 0.230 116 S C 1.870 176.490 174.600 0.033 0.000 1.062 116 S CA -0.489 57.731 58.200 0.032 0.000 0.913 116 S CB 0.165 63.381 63.200 0.027 0.000 0.837 116 S HN 0.191 nan 8.310 nan 0.000 0.487 117 R N 0.752 121.270 120.500 0.029 0.000 2.200 117 R HA 0.273 4.613 4.340 0.000 0.000 0.208 117 R C -0.468 175.853 176.300 0.036 0.000 1.033 117 R CA 0.532 56.649 56.100 0.028 0.000 1.000 117 R CB 0.111 30.427 30.300 0.026 0.000 0.906 117 R HN 0.255 nan 8.270 nan 0.000 0.462 118 V N 0.874 120.814 119.914 0.044 0.000 2.447 118 V HA 0.629 4.750 4.120 0.000 0.000 0.292 118 V C -0.667 175.468 176.094 0.069 0.000 1.021 118 V CA -0.761 61.573 62.300 0.057 0.000 0.850 118 V CB 1.425 33.280 31.823 0.053 0.000 1.005 118 V HN 0.209 nan 8.190 nan 0.000 0.426 119 A N 3.470 126.348 122.820 0.097 0.000 2.587 119 A HA 0.943 5.263 4.320 0.000 0.000 0.293 119 A C -0.188 177.492 177.584 0.159 0.000 1.087 119 A CA -0.356 51.749 52.037 0.113 0.000 0.692 119 A CB 2.042 21.110 19.000 0.113 0.000 1.291 119 A HN 0.984 nan 8.150 nan 0.000 0.407 120 S N 0.015 115.790 115.700 0.125 0.000 2.632 120 S HA 0.697 5.168 4.470 0.000 0.000 0.271 120 S C -0.275 174.370 174.600 0.076 0.000 1.260 120 S CA -0.347 57.923 58.200 0.117 0.000 1.010 120 S CB 1.073 64.322 63.200 0.081 0.000 0.965 120 S HN 1.319 nan 8.310 nan 0.000 0.534 121 I N 1.442 122.010 120.570 -0.004 0.000 2.441 121 I HA 0.499 4.669 4.170 0.000 0.000 0.295 121 I C 0.212 176.264 176.117 -0.109 0.000 0.994 121 I CA -0.219 60.969 61.300 -0.187 0.000 1.144 121 I CB 1.884 39.531 38.000 -0.587 0.000 1.314 121 I HN 0.854 nan 8.210 nan 0.000 0.445 122 S N 6.468 122.108 115.700 -0.101 0.000 2.576 122 S HA 0.439 4.909 4.470 0.000 0.000 0.276 122 S C -0.082 174.483 174.600 -0.057 0.000 1.339 122 S CA -0.480 57.685 58.200 -0.058 0.000 1.039 122 S CB 0.166 63.338 63.200 -0.046 0.000 0.902 122 S HN 0.550 nan 8.310 nan 0.000 0.516 123 L N 5.557 126.764 121.223 -0.027 0.000 2.439 123 L HA 0.439 4.779 4.340 0.000 0.000 0.261 123 L C -1.725 175.138 176.870 -0.012 0.000 1.153 123 L CA -2.111 52.724 54.840 -0.008 0.000 0.808 123 L CB 0.688 42.754 42.059 0.011 0.000 1.126 123 L HN 0.561 nan 8.230 nan 0.000 0.460 124 P HA 0.119 nan 4.420 nan 0.000 0.274 124 P C -0.689 176.606 177.300 -0.007 0.000 1.231 124 P CA -0.332 62.760 63.100 -0.013 0.000 0.790 124 P CB 1.006 32.697 31.700 -0.015 0.000 0.951 128 c N 2.136 120.701 118.600 -0.059 0.000 2.652 128 c HA 0.763 5.333 4.570 0.000 0.000 0.412 128 c C 1.472 175.492 174.090 -0.117 0.000 1.294 128 c CA 0.274 56.546 56.329 -0.094 0.000 2.127 128 c CB -0.336 42.119 42.510 -0.092 0.000 2.691 128 c HN 1.109 nan 8.230 nan 0.000 0.615 129 A N 2.931 125.645 122.820 -0.177 0.000 2.354 129 A HA 0.574 4.894 4.320 0.000 0.000 0.269 129 A C 0.537 178.020 177.584 -0.168 0.000 1.109 129 A CA -0.149 51.784 52.037 -0.174 0.000 0.800 129 A CB 0.281 19.149 19.000 -0.219 0.000 1.045 129 A HN 1.089 nan 8.150 nan 0.000 0.489 133 G N 0.638 109.407 108.800 -0.053 0.000 2.234 133 G HA2 -0.095 3.865 3.960 0.000 0.000 0.235 133 G HA3 -0.095 3.865 3.960 0.000 0.000 0.235 133 G C 0.521 175.391 174.900 -0.049 0.000 0.997 133 G CA 0.560 45.632 45.100 -0.047 0.000 0.623 133 G HN 1.736 nan 8.290 nan 0.000 0.514 134 T N 3.258 117.776 114.554 -0.061 0.000 2.867 134 T HA 0.401 4.752 4.350 0.000 0.000 0.297 134 T C 0.343 175.011 174.700 -0.053 0.000 0.989 134 T CA 0.239 62.304 62.100 -0.058 0.000 1.159 134 T CB 1.170 69.990 68.868 -0.081 0.000 0.928 134 T HN 0.263 nan 8.240 nan 0.000 0.538 135 Q N 1.828 121.610 119.800 -0.030 0.000 2.304 135 Q HA 0.333 4.674 4.340 0.000 0.000 0.260 135 Q C -0.376 175.617 176.000 -0.012 0.000 0.965 135 Q CA -0.030 55.765 55.803 -0.012 0.000 0.898 135 Q CB 0.921 29.668 28.738 0.015 0.000 1.196 135 Q HN 0.756 nan 8.270 nan 0.000 0.402 136 c N 1.960 120.556 118.600 -0.007 0.000 3.044 136 c HA 0.623 5.193 4.570 0.000 0.000 0.315 136 c C -0.569 173.535 174.090 0.024 0.000 1.320 136 c CA -0.929 55.397 56.329 -0.006 0.000 1.582 136 c CB 1.449 43.937 42.510 -0.038 0.000 2.039 136 c HN 0.756 nan 8.230 nan 0.000 0.466 137 L N 2.207 123.451 121.223 0.034 0.000 2.305 137 L HA 0.711 5.051 4.340 0.000 0.000 0.284 137 L C -0.842 176.045 176.870 0.029 0.000 1.013 137 L CA -0.009 54.863 54.840 0.054 0.000 0.819 137 L CB 0.322 42.435 42.059 0.090 0.000 1.227 137 L HN 0.571 nan 8.230 nan 0.000 0.417 138 I N 4.366 124.935 120.570 -0.002 0.000 2.404 138 I HA 0.614 4.784 4.170 0.000 0.000 0.293 138 I C -0.198 175.884 176.117 -0.058 0.000 0.992 138 I CA -0.341 60.950 61.300 -0.015 0.000 1.149 138 I CB 1.891 39.883 38.000 -0.014 0.000 1.315 138 I HN 0.748 nan 8.210 nan 0.000 0.446 139 S N 3.449 119.108 115.700 -0.068 0.000 2.618 139 S HA 1.016 5.486 4.470 0.000 0.000 0.277 139 S C -0.500 173.986 174.600 -0.190 0.000 1.138 139 S CA -0.722 57.367 58.200 -0.186 0.000 0.844 139 S CB 2.561 65.602 63.200 -0.266 0.000 1.127 139 S HN 1.114 nan 8.310 nan 0.000 0.474 140 G N -0.491 108.103 108.800 -0.343 0.000 2.321 140 G HA2 0.365 4.325 3.960 0.000 0.000 0.298 140 G HA3 0.365 4.325 3.960 0.000 0.000 0.298 140 G C -1.459 173.217 174.900 -0.374 0.000 1.385 140 G CA -0.816 44.107 45.100 -0.295 0.000 0.856 140 G HN 0.644 nan 8.290 nan 0.000 0.584 141 W N 1.296 122.556 121.300 -0.066 0.000 3.067 141 W HA 0.410 5.070 4.660 0.000 0.000 0.417 141 W C 1.030 177.552 176.519 0.005 0.000 1.029 141 W CA -0.112 57.142 57.345 -0.151 0.000 1.992 141 W CB 0.851 30.001 29.460 -0.516 0.000 1.122 141 W HN 0.812 nan 8.180 nan 0.000 0.681 142 G N 1.097 110.053 108.800 0.261 0.000 2.621 142 G HA2 -0.054 3.907 3.960 0.000 0.000 0.271 142 G HA3 -0.054 3.907 3.960 0.000 0.000 0.271 142 G C 0.056 175.144 174.900 0.314 0.000 1.236 142 G CA -0.444 44.851 45.100 0.324 0.000 0.958 142 G HN -0.061 nan 8.290 nan 0.000 0.512 143 N N -0.660 118.241 118.700 0.334 0.000 2.356 143 N HA -0.024 4.716 4.740 0.000 0.000 0.252 143 N C 1.515 177.040 175.510 0.025 0.000 1.241 143 N CA 0.789 53.881 53.050 0.070 0.000 0.861 143 N CB 0.937 39.438 38.487 0.024 0.000 1.075 143 N HN 0.485 nan 8.380 nan 0.000 0.461 144 T N -1.302 113.228 114.554 -0.040 0.000 3.069 144 T HA 0.181 4.532 4.350 0.000 0.000 0.252 144 T C 0.184 174.867 174.700 -0.028 0.000 1.053 144 T CA -0.171 61.918 62.100 -0.018 0.000 0.964 144 T CB 0.081 68.940 68.868 -0.015 0.000 1.005 144 T HN 0.182 nan 8.240 nan 0.000 0.532 145 K N 0.860 121.228 120.400 -0.052 0.000 2.270 145 K HA 0.612 4.932 4.320 0.000 0.000 0.255 145 K C 1.067 177.656 176.600 -0.018 0.000 0.936 145 K CA -0.313 55.950 56.287 -0.039 0.000 0.809 145 K CB 1.563 34.026 32.500 -0.063 0.000 1.131 145 K HN 0.136 nan 8.250 nan 0.000 0.427 146 S N 1.027 116.726 115.700 -0.001 0.000 2.387 146 S HA -0.013 4.457 4.470 0.000 0.000 0.226 146 S C 0.766 175.372 174.600 0.010 0.000 1.026 146 S CA 1.274 59.482 58.200 0.013 0.000 0.972 146 S CB 0.083 63.294 63.200 0.018 0.000 0.814 146 S HN 0.567 nan 8.310 nan 0.000 0.477 147 S N -0.111 115.589 115.700 -0.000 0.000 2.774 147 S HA 0.636 5.106 4.470 0.000 0.000 0.297 147 S C -0.207 174.386 174.600 -0.013 0.000 1.143 147 S CA 0.190 58.390 58.200 -0.000 0.000 1.090 147 S CB 0.375 63.577 63.200 0.003 0.000 1.019 147 S HN 1.027 nan 8.310 nan 0.000 0.482 148 G N 2.714 111.504 108.800 -0.018 0.000 2.362 148 G HA2 0.095 4.055 3.960 0.000 0.000 0.517 148 G HA3 0.095 4.055 3.960 0.000 0.000 0.517 148 G C -0.931 173.926 174.900 -0.072 0.000 1.256 148 G CA -0.389 44.691 45.100 -0.034 0.000 1.027 148 G HN 0.852 nan 8.290 nan 0.000 0.491 149 T N 0.155 114.642 114.554 -0.111 0.000 2.928 149 T HA 0.709 5.059 4.350 0.000 0.000 0.296 149 T C -0.699 173.820 174.700 -0.302 0.000 1.000 149 T CA 0.307 62.262 62.100 -0.242 0.000 0.989 149 T CB 1.539 70.304 68.868 -0.172 0.000 1.005 149 T HN 1.555 nan 8.240 nan 0.000 0.442 150 S N 2.901 118.313 115.700 -0.480 0.000 2.614 150 S HA 0.480 4.950 4.470 0.000 0.000 0.259 150 S C -1.766 172.612 174.600 -0.371 0.000 1.118 150 S CA -0.622 57.382 58.200 -0.326 0.000 1.065 150 S CB 0.196 63.311 63.200 -0.142 0.000 1.121 150 S HN 0.520 nan 8.310 nan 0.000 0.458 151 Y N 4.733 125.065 120.300 0.054 0.000 2.326 151 Y HA 0.500 5.050 4.550 0.000 0.000 0.337 151 Y C -1.506 174.434 175.900 0.066 0.000 1.023 151 Y CA -1.911 56.231 58.100 0.070 0.000 1.143 151 Y CB 0.556 39.064 38.460 0.080 0.000 1.183 151 Y HN 0.460 nan 8.280 nan 0.000 0.485 152 P HA 0.128 nan 4.420 nan 0.000 0.274 152 P C -0.395 177.023 177.300 0.197 0.000 1.237 152 P CA -0.207 62.990 63.100 0.163 0.000 0.793 152 P CB 1.817 33.593 31.700 0.127 0.000 0.977 153 D N -0.346 120.147 120.400 0.154 0.000 2.197 153 D HA -0.004 4.636 4.640 0.000 0.000 0.212 153 D C 0.861 177.299 176.300 0.231 0.000 0.963 153 D CA 0.986 55.067 54.000 0.136 0.000 0.864 153 D CB -0.089 40.764 40.800 0.088 0.000 1.009 153 D HN 0.295 nan 8.370 nan 0.000 0.479 154 V N -0.225 119.819 119.914 0.217 0.000 2.837 154 V HA 0.382 4.502 4.120 0.000 0.000 0.310 154 V C 0.188 176.357 176.094 0.126 0.000 1.059 154 V CA -1.249 61.196 62.300 0.241 0.000 1.004 154 V CB 1.489 33.378 31.823 0.110 0.000 1.045 154 V HN -0.088 nan 8.190 nan 0.000 0.465 155 L N 3.169 124.352 121.223 -0.066 0.000 2.499 155 L HA 0.346 4.686 4.340 0.000 0.000 0.273 155 L C 0.250 176.858 176.870 -0.436 0.000 1.195 155 L CA 0.742 55.169 54.840 -0.688 0.000 0.882 155 L CB -0.180 41.437 42.059 -0.737 0.000 1.133 155 L HN 0.740 nan 8.230 nan 0.000 0.483 156 K N 4.058 124.173 120.400 -0.475 0.000 2.156 156 K HA 0.508 4.828 4.320 0.000 0.000 0.254 156 K C -0.954 175.387 176.600 -0.431 0.000 0.950 156 K CA -0.387 55.687 56.287 -0.354 0.000 0.849 156 K CB 1.610 33.976 32.500 -0.223 0.000 1.100 156 K HN 0.618 nan 8.250 nan 0.000 0.434 157 c N 1.757 120.002 118.600 -0.592 0.000 2.707 157 c HA 0.711 5.281 4.570 0.000 0.000 0.313 157 c C -0.985 172.734 174.090 -0.619 0.000 1.209 157 c CA -0.812 55.103 56.329 -0.690 0.000 1.635 157 c CB 1.352 43.255 42.510 -1.013 0.000 2.206 157 c HN 0.761 nan 8.230 nan 0.000 0.485 158 L N 2.801 123.874 121.223 -0.251 0.000 2.543 158 L HA 0.511 4.852 4.340 0.000 0.000 0.265 158 L C -1.276 175.667 176.870 0.122 0.000 0.945 158 L CA -0.189 54.659 54.840 0.012 0.000 0.869 158 L CB 1.220 43.300 42.059 0.036 0.000 1.294 158 L HN 0.466 nan 8.230 nan 0.000 0.405 159 K N 4.156 124.699 120.400 0.238 0.000 2.248 159 K HA 0.852 5.172 4.320 0.000 0.000 0.281 159 K C -0.715 176.029 176.600 0.239 0.000 1.054 159 K CA -0.171 56.238 56.287 0.203 0.000 0.903 159 K CB 1.538 34.161 32.500 0.204 0.000 1.077 159 K HN 0.748 nan 8.250 nan 0.000 0.474 160 A N 4.961 127.858 122.820 0.128 0.000 2.549 160 A HA 0.658 4.979 4.320 0.000 0.000 0.297 160 A C -2.774 174.749 177.584 -0.101 0.000 1.061 160 A CA -1.418 50.631 52.037 0.020 0.000 0.690 160 A CB 1.991 21.003 19.000 0.020 0.000 1.287 160 A HN 0.389 nan 8.150 nan 0.000 0.402 161 P HA 0.434 nan 4.420 nan 0.000 0.284 161 P C -0.546 176.685 177.300 -0.115 0.000 1.258 161 P CA -0.353 62.651 63.100 -0.160 0.000 0.824 161 P CB 0.965 32.550 31.700 -0.192 0.000 1.038 162 I N 2.598 123.126 120.570 -0.070 0.000 2.588 162 I HA 0.137 4.307 4.170 0.000 0.000 0.283 162 I C 0.971 177.081 176.117 -0.012 0.000 1.119 162 I CA -0.030 61.258 61.300 -0.020 0.000 1.419 162 I CB -0.313 37.612 38.000 -0.124 0.000 1.394 162 I HN 0.258 nan 8.210 nan 0.000 0.562 163 L N 4.717 125.974 121.223 0.057 0.000 2.352 163 L HA 0.366 4.707 4.340 0.000 0.000 0.269 163 L C 0.748 177.649 176.870 0.051 0.000 1.034 163 L CA -0.760 54.101 54.840 0.035 0.000 0.806 163 L CB 1.661 43.745 42.059 0.041 0.000 1.244 163 L HN 0.693 nan 8.230 nan 0.000 0.447 164 S N -1.244 114.473 115.700 0.029 0.000 2.579 164 S HA -0.045 4.425 4.470 0.000 0.000 0.275 164 S C 0.578 175.212 174.600 0.055 0.000 1.345 164 S CA -0.355 57.863 58.200 0.030 0.000 1.031 164 S CB 1.134 64.345 63.200 0.017 0.000 0.892 164 S HN 0.754 nan 8.310 nan 0.000 0.529 165 D N 1.842 122.276 120.400 0.055 0.000 2.144 165 D HA -0.162 4.478 4.640 0.000 0.000 0.199 165 D C 2.138 178.475 176.300 0.063 0.000 0.984 165 D CA 1.929 55.971 54.000 0.071 0.000 0.834 165 D CB -0.313 40.522 40.800 0.060 0.000 0.955 165 D HN 0.686 nan 8.370 nan 0.000 0.465 166 S N -0.627 115.100 115.700 0.044 0.000 2.368 166 S HA -0.213 4.257 4.470 0.000 0.000 0.225 166 S C 2.171 176.793 174.600 0.037 0.000 1.030 166 S CA 1.553 59.775 58.200 0.037 0.000 0.999 166 S CB -0.924 62.291 63.200 0.024 0.000 0.844 166 S HN 0.350 nan 8.310 nan 0.000 0.459 167 S N 0.581 116.301 115.700 0.034 0.000 2.387 167 S HA -0.097 4.373 4.470 0.000 0.000 0.226 167 S C 2.123 176.747 174.600 0.039 0.000 1.026 167 S CA 0.772 58.988 58.200 0.026 0.000 0.972 167 S CB -1.294 61.918 63.200 0.019 0.000 0.814 167 S HN 0.671 nan 8.310 nan 0.000 0.477 168 c N 2.038 120.682 118.600 0.072 0.000 2.432 168 c HA 0.088 4.658 4.570 0.000 0.000 0.277 168 c C 2.742 176.922 174.090 0.150 0.000 1.249 168 c CA 1.140 57.541 56.329 0.121 0.000 1.725 168 c CB -1.209 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 0.358 120.827 120.400 0.115 0.000 2.148 169 K HA -0.073 4.247 4.320 0.000 0.000 0.204 169 K C 2.212 178.862 176.600 0.082 0.000 1.050 169 K CA 1.613 57.970 56.287 0.117 0.000 0.942 169 K CB -0.174 32.379 32.500 0.088 0.000 0.724 169 K HN 0.435 nan 8.250 nan 0.000 0.446 170 S N 0.895 116.619 115.700 0.042 0.000 2.383 170 S HA -0.100 4.370 4.470 0.000 0.000 0.227 170 S C 2.085 176.660 174.600 -0.042 0.000 1.026 170 S CA 1.121 59.325 58.200 0.006 0.000 0.981 170 S CB -0.084 63.114 63.200 -0.002 0.000 0.818 170 S HN 0.415 nan 8.310 nan 0.000 0.472 171 A N 0.150 122.917 122.820 -0.088 0.000 1.930 171 A HA 0.057 4.377 4.320 0.000 0.000 0.217 171 A C 0.398 177.690 177.584 -0.487 0.000 1.175 171 A CA 0.900 52.747 52.037 -0.316 0.000 0.627 171 A CB -0.301 18.461 19.000 -0.396 0.000 0.815 171 A HN 0.557 nan 8.150 nan 0.000 0.443 172 Y N 0.311 120.643 120.300 0.054 0.000 2.662 172 Y HA 0.294 4.844 4.550 0.000 0.000 0.358 172 Y C -2.530 173.434 175.900 0.106 0.000 1.041 172 Y CA -2.765 55.402 58.100 0.111 0.000 1.184 172 Y CB 0.822 39.394 38.460 0.187 0.000 1.114 172 Y HN 0.151 nan 8.280 nan 0.000 0.650 173 P HA 0.012 nan 4.420 nan 0.000 0.263 173 P C 0.951 178.322 177.300 0.119 0.000 1.195 173 P CA 1.299 64.467 63.100 0.114 0.000 0.762 173 P CB 1.137 32.877 31.700 0.067 0.000 0.799 174 G N 3.554 112.414 108.800 0.100 0.000 2.168 174 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 174 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 174 G C 0.617 175.568 174.900 0.085 0.000 0.997 174 G CA 0.457 45.603 45.100 0.076 0.000 0.708 174 G HN 0.601 nan 8.290 nan 0.000 0.520 175 Q N -1.206 118.683 119.800 0.149 0.000 2.245 175 Q HA 0.323 4.664 4.340 0.000 0.000 0.250 175 Q C 0.749 176.883 176.000 0.224 0.000 0.830 175 Q CA -0.199 55.700 55.803 0.161 0.000 0.950 175 Q CB 1.044 29.941 28.738 0.266 0.000 1.124 175 Q HN 0.497 nan 8.270 nan 0.000 0.502 176 I N 2.954 123.657 120.570 0.221 0.000 2.337 176 I HA 0.124 4.294 4.170 0.000 0.000 0.291 176 I C 0.889 177.087 176.117 0.136 0.000 1.046 176 I CA 0.208 61.627 61.300 0.200 0.000 1.324 176 I CB 0.429 38.534 38.000 0.175 0.000 1.409 176 I HN 0.095 nan 8.210 nan 0.000 0.494 177 T N 1.624 116.257 114.554 0.131 0.000 2.884 177 T HA 0.232 4.582 4.350 0.000 0.000 0.277 177 T C 1.273 176.027 174.700 0.091 0.000 0.976 177 T CA -0.164 61.990 62.100 0.090 0.000 0.956 177 T CB 1.160 70.071 68.868 0.073 0.000 1.113 177 T HN 0.581 nan 8.240 nan 0.000 0.554 178 S N 0.150 115.886 115.700 0.061 0.000 2.507 178 S HA -0.055 4.415 4.470 0.000 0.000 0.235 178 S C 1.017 175.656 174.600 0.065 0.000 0.988 178 S CA 0.231 58.461 58.200 0.050 0.000 0.944 178 S CB -0.618 62.590 63.200 0.014 0.000 0.762 178 S HN 0.711 nan 8.310 nan 0.000 0.526 179 N N 0.777 119.534 118.700 0.094 0.000 2.251 179 N HA 0.375 5.115 4.740 0.000 0.000 0.217 179 N C -0.452 175.195 175.510 0.229 0.000 1.124 179 N CA 0.213 53.356 53.050 0.155 0.000 0.843 179 N CB 0.340 38.938 38.487 0.185 0.000 1.024 179 N HN 0.520 nan 8.380 nan 0.000 0.501 180 M N 0.352 120.074 119.600 0.203 0.000 2.591 180 M HA 0.496 4.976 4.480 0.000 0.000 0.306 180 M C -1.247 175.201 176.300 0.246 0.000 1.190 180 M CA -1.050 54.358 55.300 0.180 0.000 0.889 180 M CB 2.559 35.242 32.600 0.138 0.000 1.728 180 M HN -0.029 nan 8.290 nan 0.000 0.458 181 F N -0.904 119.092 119.950 0.077 0.000 2.619 181 F HA 0.780 5.307 4.527 0.000 0.000 0.308 181 F C -1.579 174.274 175.800 0.088 0.000 1.097 181 F CA -1.192 56.849 58.000 0.068 0.000 0.953 181 F CB 0.724 39.762 39.000 0.062 0.000 1.287 181 F HN 0.504 nan 8.300 nan 0.000 0.446 182 c N 2.444 121.175 118.600 0.219 0.000 2.364 182 c HA 0.937 5.507 4.570 0.000 0.000 0.356 182 c C 0.127 174.381 174.090 0.273 0.000 1.201 182 c CA 0.066 56.477 56.329 0.137 0.000 2.227 182 c CB 0.669 43.245 42.510 0.110 0.000 2.387 182 c HN 1.086 nan 8.230 nan 0.000 0.546 183 A N 2.144 125.099 122.820 0.225 0.000 2.547 183 A HA 0.606 4.926 4.320 0.000 0.000 0.279 183 A C -1.492 176.139 177.584 0.079 0.000 1.088 183 A CA -0.380 51.731 52.037 0.123 0.000 0.796 183 A CB 0.224 19.224 19.000 -0.000 0.000 1.308 183 A HN 0.768 nan 8.150 nan 0.000 0.415 184 Y N 2.761 123.093 120.300 0.053 0.000 2.350 184 Y HA 0.313 4.863 4.550 0.000 0.000 0.340 184 Y C 1.391 177.308 175.900 0.028 0.000 1.006 184 Y CA -0.444 57.678 58.100 0.037 0.000 1.166 184 Y CB 1.154 39.633 38.460 0.032 0.000 1.168 184 Y HN 0.649 nan 8.280 nan 0.000 0.502 185 L N 2.063 123.363 121.223 0.128 0.000 2.265 185 L HA -0.193 4.147 4.340 0.000 0.000 0.215 185 L C 2.038 178.952 176.870 0.073 0.000 1.117 185 L CA 1.447 56.331 54.840 0.072 0.000 0.782 185 L CB -0.238 41.843 42.059 0.038 0.000 0.914 185 L HN 0.759 nan 8.230 nan 0.000 0.441 186 E N 0.744 121.005 120.200 0.102 0.000 2.427 186 E HA 0.086 4.436 4.350 0.000 0.000 0.196 186 E C 0.781 177.414 176.600 0.055 0.000 1.028 186 E CA 0.491 56.930 56.400 0.064 0.000 0.864 186 E CB 0.034 29.767 29.700 0.054 0.000 0.813 186 E HN 0.262 nan 8.360 nan 0.000 0.514 187 G N 1.719 110.569 108.800 0.083 0.000 3.405 187 G HA2 -0.217 3.743 3.960 0.000 0.000 0.676 187 G HA3 -0.217 3.743 3.960 0.000 0.000 0.676 187 G C -0.758 174.172 174.900 0.050 0.000 1.039 187 G CA -0.237 44.903 45.100 0.067 0.000 0.855 187 G HN 0.248 nan 8.290 nan 0.000 0.443 188 K N 0.485 120.930 120.400 0.074 0.000 6.958 188 K HA -0.000 4.320 4.320 0.000 0.000 0.778 188 K C -0.529 176.173 176.600 0.171 0.000 2.415 188 K CA 1.345 57.700 56.287 0.113 0.000 1.749 188 K CB -0.234 32.336 32.500 0.116 0.000 2.102 188 K HN 1.072 nan 8.250 nan 0.000 0.285 189 D N -0.029 120.450 120.400 0.132 0.000 2.764 189 D HA 0.272 4.912 4.640 0.000 0.000 0.293 189 D C -1.151 175.220 176.300 0.119 0.000 1.287 189 D CA 0.113 54.196 54.000 0.139 0.000 0.768 189 D CB 1.349 42.215 40.800 0.109 0.000 1.288 189 D HN 0.324 nan 8.370 nan 0.000 0.426 190 S N -0.430 115.352 115.700 0.137 0.000 2.646 190 S HA 0.776 5.246 4.470 0.000 0.000 0.276 190 S C 0.023 174.673 174.600 0.083 0.000 1.222 190 S CA -0.504 57.768 58.200 0.121 0.000 1.014 190 S CB 1.541 64.846 63.200 0.176 0.000 0.991 190 S HN 0.666 nan 8.310 nan 0.000 0.533 191 c N 0.283 118.942 118.600 0.098 0.000 3.335 191 c HA 0.540 5.110 4.570 0.000 0.000 0.356 191 c C -1.199 172.983 174.090 0.152 0.000 1.570 191 c CA -0.527 55.866 56.329 0.107 0.000 1.271 191 c CB 1.063 43.632 42.510 0.099 0.000 1.873 191 c HN 1.003 nan 8.230 nan 0.000 0.439 192 Q N 0.792 120.698 119.800 0.175 0.000 2.262 192 Q HA 0.400 4.740 4.340 0.000 0.000 0.298 192 Q C 0.930 177.102 176.000 0.285 0.000 1.083 192 Q CA 2.098 58.033 55.803 0.221 0.000 0.962 192 Q CB 0.025 28.902 28.738 0.232 0.000 1.104 192 Q HN 1.439 nan 8.270 nan 0.000 0.376 193 G N 2.689 111.640 108.800 0.252 0.000 2.218 193 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 193 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 193 G C 0.468 175.568 174.900 0.334 0.000 0.994 193 G CA 0.085 45.368 45.100 0.305 0.000 0.637 193 G HN 0.602 nan 8.290 nan 0.000 0.505 194 D N 0.882 121.423 120.400 0.235 0.000 2.346 194 D HA 0.215 4.855 4.640 0.000 0.000 0.206 194 D C 1.401 177.788 176.300 0.144 0.000 1.001 194 D CA 0.636 54.750 54.000 0.189 0.000 0.871 194 D CB 0.150 41.038 40.800 0.147 0.000 0.943 194 D HN 0.312 nan 8.370 nan 0.000 0.518 195 S N -0.473 115.312 115.700 0.141 0.000 2.571 195 S HA 0.231 4.701 4.470 0.000 0.000 0.298 195 S C 1.562 176.163 174.600 0.002 0.000 1.280 195 S CA 1.057 59.328 58.200 0.118 0.000 1.052 195 S CB 0.667 64.019 63.200 0.253 0.000 0.799 195 S HN 0.504 nan 8.310 nan 0.000 0.501 196 G N 2.276 111.067 108.800 -0.014 0.000 2.253 196 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 196 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 196 G C 0.487 175.409 174.900 0.036 0.000 0.998 196 G CA 0.148 45.223 45.100 -0.042 0.000 0.621 196 G HN 1.155 nan 8.290 nan 0.000 0.524 197 G N 1.027 109.873 108.800 0.076 0.000 2.684 197 G HA2 0.551 4.511 3.960 0.000 0.000 0.255 197 G HA3 0.551 4.511 3.960 0.000 0.000 0.255 197 G C -1.749 173.230 174.900 0.132 0.000 1.219 197 G CA -0.050 45.113 45.100 0.105 0.000 0.901 197 G HN 0.417 nan 8.290 nan 0.000 0.548 198 P HA 0.349 nan 4.420 nan 0.000 0.281 198 P C -0.917 176.449 177.300 0.111 0.000 1.249 198 P CA -0.427 62.770 63.100 0.162 0.000 0.810 198 P CB 1.963 33.843 31.700 0.299 0.000 1.008 199 V N 3.148 123.107 119.914 0.075 0.000 2.398 199 V HA 0.166 4.286 4.120 0.000 0.000 0.282 199 V C 0.082 176.190 176.094 0.022 0.000 1.014 199 V CA -0.612 61.688 62.300 -0.000 0.000 0.838 199 V CB 1.790 33.569 31.823 -0.074 0.000 1.018 199 V HN 0.270 nan 8.190 nan 0.000 0.432 200 V N 3.915 123.840 119.914 0.019 0.000 2.398 200 V HA 0.482 4.603 4.120 0.000 0.000 0.286 200 V C -0.157 175.925 176.094 -0.020 0.000 1.026 200 V CA -0.305 61.981 62.300 -0.024 0.000 0.868 200 V CB 1.682 33.476 31.823 -0.048 0.000 0.982 200 V HN 0.946 nan 8.190 nan 0.000 0.443 201 c N 2.807 121.380 118.600 -0.045 0.000 2.364 201 c HA 0.533 5.103 4.570 0.000 0.000 0.324 201 c C 0.863 174.926 174.090 -0.044 0.000 1.234 201 c CA -0.823 55.479 56.329 -0.044 0.000 1.417 201 c CB 0.405 42.872 42.510 -0.071 0.000 2.101 201 c HN 1.017 nan 8.230 nan 0.000 0.466 202 S N 1.366 117.049 115.700 -0.027 0.000 3.614 202 S HA -0.119 4.351 4.470 0.000 0.000 0.360 202 S C 1.213 175.795 174.600 -0.031 0.000 1.023 202 S CA 1.588 59.773 58.200 -0.024 0.000 1.114 202 S CB -1.498 61.684 63.200 -0.030 0.000 0.907 202 S HN 2.454 nan 8.310 nan 0.000 0.470 203 G N -0.707 108.072 108.800 -0.035 0.000 2.155 203 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 203 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 203 G C 0.010 174.854 174.900 -0.093 0.000 0.983 203 G CA 0.952 46.019 45.100 -0.056 0.000 0.676 203 G HN 0.588 nan 8.290 nan 0.000 0.528 210 Q N 2.097 121.907 119.800 0.016 0.000 2.376 210 Q HA 0.487 4.827 4.340 0.000 0.000 0.206 210 Q C 0.656 176.786 176.000 0.217 0.000 0.921 210 Q CA 0.898 56.719 55.803 0.030 0.000 0.911 210 Q CB 1.473 30.148 28.738 -0.105 0.000 1.032 210 Q HN 0.757 nan 8.270 nan 0.000 0.510 211 G N 0.017 108.981 108.800 0.274 0.000 2.695 211 G HA2 0.665 4.625 3.960 0.000 0.000 0.290 211 G HA3 0.665 4.625 3.960 0.000 0.000 0.290 211 G C -1.378 173.659 174.900 0.229 0.000 1.410 211 G CA -0.618 44.719 45.100 0.394 0.000 0.844 211 G HN 0.020 nan 8.290 nan 0.000 0.478 212 I N 0.764 121.471 120.570 0.229 0.000 2.466 212 I HA 0.257 4.427 4.170 0.000 0.000 0.289 212 I C 0.025 176.286 176.117 0.240 0.000 1.026 212 I CA -1.051 60.359 61.300 0.183 0.000 1.078 212 I CB 2.284 40.349 38.000 0.109 0.000 1.249 212 I HN 0.135 nan 8.210 nan 0.000 0.429 213 V N 5.169 125.238 119.914 0.259 0.000 2.509 213 V HA -0.039 4.081 4.120 0.000 0.000 0.297 213 V C 0.836 176.963 176.094 0.054 0.000 1.014 213 V CA 0.847 63.250 62.300 0.172 0.000 1.127 213 V CB 0.829 32.758 31.823 0.178 0.000 0.925 213 V HN 0.986 nan 8.190 nan 0.000 0.480 214 S N 4.938 120.563 115.700 -0.125 0.000 3.334 214 S HA 0.374 4.844 4.470 0.000 0.000 0.224 214 S C -0.064 174.615 174.600 0.132 0.000 0.959 214 S CA 0.097 58.368 58.200 0.118 0.000 0.815 214 S CB 0.549 63.825 63.200 0.127 0.000 0.861 214 S HN 0.885 nan 8.310 nan 0.000 0.596 215 W N 0.004 121.126 121.300 -0.295 0.000 2.874 215 W HA 0.633 5.293 4.660 0.000 0.000 0.403 215 W C -0.473 175.853 176.519 -0.321 0.000 1.144 215 W CA -0.414 56.764 57.345 -0.277 0.000 1.175 215 W CB 0.303 29.602 29.460 -0.269 0.000 1.483 215 W HN 0.683 nan 8.180 nan 0.000 0.591 216 G N 0.202 109.021 108.800 0.031 0.000 2.328 216 G HA2 0.394 4.354 3.960 0.000 0.000 0.295 216 G HA3 0.394 4.354 3.960 0.000 0.000 0.295 216 G C -1.831 173.196 174.900 0.212 0.000 1.413 216 G CA -0.156 44.849 45.100 -0.160 0.000 0.817 216 G HN 0.697 nan 8.290 nan 0.000 0.546 220 c N 0.915 119.555 118.600 0.066 0.000 3.359 220 c HA 0.801 5.371 4.570 0.000 0.000 0.194 220 c C -0.515 173.609 174.090 0.057 0.000 1.659 220 c CA -0.671 55.694 56.329 0.060 0.000 1.338 220 c CB -0.763 41.782 42.510 0.059 0.000 2.109 220 c HN 0.600 nan 8.230 nan 0.000 0.518 221 Q N 0.372 120.204 119.800 0.053 0.000 2.896 221 Q HA 0.145 4.485 4.340 0.000 0.000 0.241 221 Q C -1.077 174.942 176.000 0.031 0.000 0.999 221 Q CA -0.368 55.458 55.803 0.039 0.000 0.912 221 Q CB 1.006 29.767 28.738 0.039 0.000 2.012 221 Q HN 0.614 nan 8.270 nan 0.000 0.489 222 K N 1.780 122.192 120.400 0.020 0.000 2.448 222 K HA 0.076 4.397 4.320 0.000 0.000 0.278 222 K C 0.129 176.722 176.600 -0.011 0.000 1.009 222 K CA 0.517 56.812 56.287 0.013 0.000 0.995 222 K CB 0.249 32.755 32.500 0.009 0.000 0.917 222 K HN 0.594 nan 8.250 nan 0.000 0.481 223 N N 1.941 120.631 118.700 -0.017 0.000 2.828 223 N HA -0.157 4.583 4.740 0.000 0.000 0.248 223 N C -1.231 174.198 175.510 -0.135 0.000 1.044 223 N CA 1.058 54.071 53.050 -0.062 0.000 0.851 223 N CB -0.527 37.919 38.487 -0.068 0.000 1.136 223 N HN 0.583 nan 8.380 nan 0.000 0.572 224 K N 0.156 120.506 120.400 -0.084 0.000 2.842 224 K HA 0.310 4.630 4.320 0.000 0.000 0.176 224 K C -2.419 174.215 176.600 0.058 0.000 1.080 224 K CA -1.148 55.078 56.287 -0.102 0.000 0.954 224 K CB 2.007 34.492 32.500 -0.025 0.000 1.203 224 K HN 0.145 nan 8.250 nan 0.000 0.611 225 P HA 0.050 nan 4.420 nan 0.000 0.272 225 P C 0.434 177.779 177.300 0.075 0.000 1.230 225 P CA -0.141 63.017 63.100 0.097 0.000 0.788 225 P CB 0.865 32.614 31.700 0.081 0.000 0.949 226 G N 0.385 109.195 108.800 0.016 0.000 2.491 226 G HA2 0.371 4.331 3.960 0.000 0.000 0.242 226 G HA3 0.371 4.331 3.960 0.000 0.000 0.242 226 G C -0.432 174.148 174.900 -0.534 0.000 1.266 226 G CA -0.368 44.573 45.100 -0.266 0.000 0.844 226 G HN 0.350 nan 8.290 nan 0.000 0.571 227 V N 1.864 121.143 119.914 -1.059 0.000 2.483 227 V HA 0.507 4.627 4.120 0.000 0.000 0.295 227 V C -0.812 174.538 176.094 -1.240 0.000 1.035 227 V CA -0.509 61.109 62.300 -1.137 0.000 0.896 227 V CB 0.920 31.629 31.823 -1.857 0.000 0.986 227 V HN 0.646 nan 8.190 nan 0.000 0.447 228 Y N 0.492 120.357 120.300 -0.725 0.000 2.545 228 Y HA 0.477 5.027 4.550 0.000 0.000 0.348 228 Y C 0.647 176.269 175.900 -0.463 0.000 1.002 228 Y CA -0.932 56.771 58.100 -0.662 0.000 1.039 228 Y CB 1.921 39.744 38.460 -1.061 0.000 1.271 228 Y HN 0.520 nan 8.280 nan 0.000 0.467 229 T N 2.103 116.659 114.554 0.004 0.000 2.870 229 T HA 0.085 4.435 4.350 0.000 0.000 0.300 229 T C -0.023 174.879 174.700 0.336 0.000 0.989 229 T CA -0.561 61.627 62.100 0.146 0.000 1.139 229 T CB 0.226 69.152 68.868 0.097 0.000 0.920 229 T HN 0.377 nan 8.240 nan 0.000 0.537 230 K N 3.773 124.446 120.400 0.455 0.000 2.171 230 K HA 0.191 4.511 4.320 0.000 0.000 0.274 230 K C 1.054 177.915 176.600 0.436 0.000 1.110 230 K CA -0.305 56.294 56.287 0.520 0.000 0.952 230 K CB -0.208 32.524 32.500 0.386 0.000 1.309 230 K HN 0.395 nan 8.250 nan 0.000 0.414 231 V N 3.241 123.380 119.914 0.376 0.000 2.469 231 V HA -0.351 3.770 4.120 0.000 0.000 0.251 231 V C 2.275 178.529 176.094 0.268 0.000 1.064 231 V CA 1.873 64.373 62.300 0.333 0.000 1.066 231 V CB -1.022 30.932 31.823 0.217 0.000 0.667 231 V HN 0.999 nan 8.190 nan 0.000 0.461 232 c N 0.238 118.928 118.600 0.149 0.000 2.422 232 c HA -0.053 4.517 4.570 0.000 0.000 0.286 232 c C 2.183 176.293 174.090 0.033 0.000 1.412 232 c CA 0.602 56.970 56.329 0.066 0.000 1.786 232 c CB -1.619 40.891 42.510 -0.002 0.000 1.835 232 c HN 0.572 nan 8.230 nan 0.000 0.533 233 N N -0.132 118.565 118.700 -0.005 0.000 2.463 233 N HA 0.086 4.826 4.740 0.000 0.000 0.181 233 N C 0.599 175.883 175.510 -0.376 0.000 1.078 233 N CA 0.842 53.749 53.050 -0.238 0.000 0.902 233 N CB -0.311 37.919 38.487 -0.428 0.000 0.970 233 N HN 0.768 nan 8.380 nan 0.000 0.451 234 Y N -1.090 119.279 120.300 0.114 0.000 2.557 234 Y HA 0.266 4.816 4.550 0.000 0.000 0.247 234 Y C 1.755 177.803 175.900 0.247 0.000 1.164 234 Y CA -0.302 57.926 58.100 0.213 0.000 1.218 234 Y CB 0.222 38.835 38.460 0.255 0.000 1.210 234 Y HN -0.218 nan 8.280 nan 0.000 0.529 235 V N -0.541 119.519 119.914 0.243 0.000 2.282 235 V HA -0.353 3.767 4.120 0.000 0.000 0.249 235 V C 2.470 178.641 176.094 0.130 0.000 1.057 235 V CA 2.479 64.874 62.300 0.159 0.000 1.032 235 V CB -0.736 31.138 31.823 0.084 0.000 0.645 235 V HN 0.491 nan 8.190 nan 0.000 0.447 236 S N -1.579 114.199 115.700 0.130 0.000 2.368 236 S HA -0.266 4.204 4.470 0.000 0.000 0.225 236 S C 1.649 176.325 174.600 0.127 0.000 1.030 236 S CA 1.937 60.195 58.200 0.097 0.000 0.999 236 S CB -0.476 62.777 63.200 0.088 0.000 0.844 236 S HN 0.733 nan 8.310 nan 0.000 0.459 237 W N 1.830 123.167 121.300 0.062 0.000 2.381 237 W HA 0.002 4.662 4.660 0.000 0.000 0.301 237 W C 1.708 178.241 176.519 0.022 0.000 1.205 237 W CA 1.312 58.701 57.345 0.073 0.000 1.285 237 W CB -0.463 29.118 29.460 0.203 0.000 1.133 237 W HN 0.290 nan 8.180 nan 0.000 0.521 238 I N 0.908 121.500 120.570 0.037 0.000 2.142 238 I HA -0.360 3.810 4.170 0.000 0.000 0.240 238 I C 2.408 178.298 176.117 -0.379 0.000 1.078 238 I CA 1.863 63.009 61.300 -0.256 0.000 1.343 238 I CB -0.699 37.312 38.000 0.018 0.000 1.046 238 I HN -0.069 nan 8.210 nan 0.000 0.405 239 K N 0.166 120.440 120.400 -0.210 0.000 2.032 239 K HA -0.274 4.046 4.320 0.000 0.000 0.209 239 K C 2.197 178.633 176.600 -0.273 0.000 1.048 239 K CA 1.640 57.797 56.287 -0.217 0.000 0.927 239 K CB -0.232 32.202 32.500 -0.111 0.000 0.712 239 K HN 0.129 nan 8.250 nan 0.000 0.441 240 Q N 0.596 120.249 119.800 -0.245 0.000 2.079 240 Q HA -0.099 4.242 4.340 0.000 0.000 0.200 240 Q C 1.816 177.606 176.000 -0.349 0.000 0.974 240 Q CA 1.987 57.650 55.803 -0.233 0.000 0.840 240 Q CB -0.302 28.349 28.738 -0.146 0.000 0.898 240 Q HN 0.223 nan 8.270 nan 0.000 0.430 241 T N 1.454 115.667 114.554 -0.569 0.000 2.708 241 T HA -0.120 4.230 4.350 0.000 0.000 0.266 241 T C 1.745 176.048 174.700 -0.662 0.000 1.037 241 T CA 1.570 63.270 62.100 -0.666 0.000 1.146 241 T CB -0.444 67.747 68.868 -1.129 0.000 0.865 241 T HN 0.604 nan 8.240 nan 0.000 0.435 242 I N 0.246 120.285 120.570 -0.885 0.000 2.394 242 I HA 0.060 4.231 4.170 0.000 0.000 0.251 242 I C 2.610 178.380 176.117 -0.579 0.000 1.136 242 I CA 1.261 61.792 61.300 -1.283 0.000 1.425 242 I CB -0.607 36.399 38.000 -1.657 0.000 1.079 242 I HN 0.108 nan 8.210 nan 0.000 0.425 243 A N 0.830 123.427 122.820 -0.372 0.000 2.066 243 A HA 0.021 4.341 4.320 0.000 0.000 0.218 243 A C 2.151 179.671 177.584 -0.108 0.000 1.157 243 A CA 1.376 53.306 52.037 -0.178 0.000 0.670 243 A CB -0.488 18.423 19.000 -0.148 0.000 0.804 243 A HN 0.499 nan 8.150 nan 0.000 0.453 244 S N 0.401 116.017 115.700 -0.140 0.000 2.614 244 S HA 0.215 4.685 4.470 0.000 0.000 0.230 244 S C 0.206 174.798 174.600 -0.013 0.000 0.952 244 S CA -0.491 57.666 58.200 -0.072 0.000 0.949 244 S CB -0.221 62.925 63.200 -0.091 0.000 0.786 244 S HN 0.582 nan 8.310 nan 0.000 0.478 245 N N 0.000 118.728 118.700 0.046 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.166 53.050 0.193 0.000 0.885 245 N CB 0.000 38.678 38.487 0.318 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667