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 3btk_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.110 176.117 -0.012 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 17 V N 4.417 124.337 119.914 0.010 0.000 2.439 17 V HA 0.662 4.782 4.120 0.000 0.000 0.282 17 V C 1.222 177.325 176.094 0.016 0.000 1.039 17 V CA 0.575 62.878 62.300 0.004 0.000 0.913 17 V CB 1.199 33.029 31.823 0.011 0.000 0.983 17 V HN 1.122 nan 8.190 nan 0.000 0.460 18 G N 3.527 112.330 108.800 0.006 0.000 2.160 18 G HA2 -0.140 3.820 3.960 0.000 0.000 0.251 18 G HA3 -0.140 3.820 3.960 0.000 0.000 0.251 18 G C 0.446 175.368 174.900 0.038 0.000 1.008 18 G CA 0.169 45.275 45.100 0.010 0.000 0.724 18 G HN 1.294 nan 8.290 nan 0.000 0.514 19 G N -0.814 108.006 108.800 0.034 0.000 2.702 19 G HA2 0.881 4.842 3.960 0.000 0.000 0.254 19 G HA3 0.881 4.842 3.960 0.000 0.000 0.254 19 G C -0.335 174.636 174.900 0.119 0.000 1.380 19 G CA -0.399 44.737 45.100 0.060 0.000 1.042 19 G HN 1.246 nan 8.290 nan 0.000 0.557 20 Y N -3.163 117.119 120.300 -0.030 0.000 2.605 20 Y HA 0.696 5.246 4.550 0.000 0.000 0.343 20 Y C -0.096 175.779 175.900 -0.042 0.000 1.036 20 Y CA -1.491 56.591 58.100 -0.030 0.000 1.065 20 Y CB 0.582 39.028 38.460 -0.024 0.000 1.288 20 Y HN 0.384 nan 8.280 nan 0.000 0.481 21 T N 1.726 116.315 114.554 0.057 0.000 2.769 21 T HA 0.082 4.432 4.350 0.000 0.000 0.293 21 T C 0.841 175.526 174.700 -0.025 0.000 0.931 21 T CA -0.219 61.862 62.100 -0.032 0.000 1.139 21 T CB 0.032 68.917 68.868 0.029 0.000 0.881 21 T HN 0.915 nan 8.240 nan 0.000 0.532 22 c N 2.820 121.303 118.600 -0.195 0.000 2.413 22 c HA 0.305 4.876 4.570 0.000 0.000 0.276 22 c C 1.701 175.790 174.090 -0.002 0.000 1.248 22 c CA 0.444 56.684 56.329 -0.148 0.000 1.742 22 c CB -1.652 40.718 42.510 -0.234 0.000 2.017 22 c HN 1.231 nan 8.230 nan 0.000 0.481 23 G N -0.856 107.935 108.800 -0.014 0.000 2.742 23 G HA2 0.425 4.385 3.960 0.000 0.000 0.686 23 G HA3 0.425 4.385 3.960 0.000 0.000 0.686 23 G C -0.462 174.439 174.900 0.001 0.000 1.220 23 G CA -0.479 44.630 45.100 0.015 0.000 0.783 23 G HN 1.100 nan 8.290 nan 0.000 0.646 24 A N 2.279 125.111 122.820 0.019 0.000 2.563 24 A HA 0.432 4.752 4.320 0.000 0.000 0.256 24 A C 1.479 179.072 177.584 0.016 0.000 1.056 24 A CA 1.148 53.201 52.037 0.027 0.000 0.775 24 A CB -0.301 18.721 19.000 0.036 0.000 0.973 24 A HN 2.015 nan 8.150 nan 0.000 0.516 25 N N 1.346 120.053 118.700 0.013 0.000 2.721 25 N HA -0.194 4.546 4.740 0.000 0.000 0.249 25 N C 0.821 176.316 175.510 -0.025 0.000 1.072 25 N CA 1.543 54.591 53.050 -0.002 0.000 0.710 25 N CB -1.749 36.750 38.487 0.020 0.000 0.993 25 N HN 1.077 nan 8.380 nan 0.000 0.547 26 T N -4.436 110.091 114.554 -0.044 0.000 3.081 26 T HA 0.244 4.594 4.350 0.000 0.000 0.250 26 T C 0.754 175.404 174.700 -0.085 0.000 1.100 26 T CA 0.233 62.312 62.100 -0.034 0.000 1.038 26 T CB 0.516 69.379 68.868 -0.009 0.000 0.962 26 T HN 0.028 nan 8.240 nan 0.000 0.516 27 V N 2.899 122.697 119.914 -0.193 0.000 2.320 27 V HA 0.310 4.430 4.120 0.000 0.000 0.257 27 V C -1.965 173.832 176.094 -0.496 0.000 0.996 27 V CA -1.618 60.413 62.300 -0.450 0.000 0.928 27 V CB 1.135 32.664 31.823 -0.489 0.000 1.169 27 V HN 0.121 nan 8.190 nan 0.000 0.475 28 P HA -0.156 nan 4.420 nan 0.000 0.221 28 P C 1.082 178.341 177.300 -0.069 0.000 1.145 28 P CA 1.325 64.365 63.100 -0.101 0.000 0.795 28 P CB -0.052 31.667 31.700 0.032 0.000 0.775 29 Y N -1.985 118.343 120.300 0.047 0.000 2.466 29 Y HA 0.334 4.885 4.550 0.000 0.000 0.272 29 Y C 0.999 176.938 175.900 0.065 0.000 1.169 29 Y CA -0.959 57.174 58.100 0.055 0.000 1.285 29 Y CB -1.234 37.254 38.460 0.047 0.000 1.078 29 Y HN -0.159 nan 8.280 nan 0.000 0.523 30 Q N 2.833 122.477 119.800 -0.261 0.000 2.296 30 Q HA 0.418 4.759 4.340 0.000 0.000 0.262 30 Q C -0.475 175.602 176.000 0.129 0.000 0.981 30 Q CA -0.433 55.328 55.803 -0.070 0.000 0.905 30 Q CB 1.226 29.819 28.738 -0.242 0.000 1.186 30 Q HN 0.361 nan 8.270 nan 0.000 0.399 31 V N 0.946 120.978 119.914 0.196 0.000 2.960 31 V HA 0.851 4.971 4.120 0.000 0.000 0.315 31 V C -0.758 175.490 176.094 0.258 0.000 1.087 31 V CA -0.710 61.709 62.300 0.199 0.000 0.982 31 V CB 2.099 33.981 31.823 0.099 0.000 1.039 31 V HN 0.726 nan 8.190 nan 0.000 0.437 32 S N 2.874 118.631 115.700 0.095 0.000 2.454 32 S HA 0.703 5.174 4.470 0.000 0.000 0.306 32 S C -0.721 173.742 174.600 -0.229 0.000 1.100 32 S CA -0.763 57.423 58.200 -0.023 0.000 1.087 32 S CB 0.727 63.771 63.200 -0.260 0.000 1.019 32 S HN 0.803 nan 8.310 nan 0.000 0.480 33 L N 5.310 126.257 121.223 -0.460 0.000 2.264 33 L HA 0.495 4.835 4.340 0.000 0.000 0.289 33 L C 0.601 177.097 176.870 -0.624 0.000 1.044 33 L CA -0.638 53.857 54.840 -0.575 0.000 0.807 33 L CB 0.932 42.460 42.059 -0.885 0.000 1.192 33 L HN 0.675 nan 8.230 nan 0.000 0.425 38 G N 1.038 109.691 108.800 -0.245 0.000 2.218 38 G HA2 -0.126 3.834 3.960 0.000 0.000 0.216 38 G HA3 -0.126 3.834 3.960 0.000 0.000 0.216 38 G C -0.266 174.665 174.900 0.051 0.000 0.994 38 G CA 0.583 45.637 45.100 -0.076 0.000 0.637 38 G HN 1.764 nan 8.290 nan 0.000 0.505 39 Y N -2.479 117.803 120.300 -0.029 0.000 2.732 39 Y HA 0.674 5.225 4.550 0.000 0.000 0.342 39 Y C -0.470 175.450 175.900 0.033 0.000 1.203 39 Y CA -1.256 56.832 58.100 -0.021 0.000 1.092 39 Y CB 0.098 38.544 38.460 -0.023 0.000 1.345 39 Y HN 0.445 nan 8.280 nan 0.000 0.458 40 H N 2.314 121.403 119.070 0.032 0.000 2.929 40 H HA 0.317 4.873 4.556 0.000 0.000 0.317 40 H C -0.017 175.382 175.328 0.118 0.000 1.031 40 H CA 0.609 56.613 56.048 -0.073 0.000 1.466 40 H CB 0.546 30.220 29.762 -0.147 0.000 1.482 40 H HN 0.653 nan 8.280 nan 0.000 0.561 41 F N 1.345 120.974 119.950 -0.534 0.000 2.834 41 F HA 0.438 4.965 4.527 0.001 0.000 0.332 41 F C -0.542 175.092 175.800 -0.276 0.000 1.056 41 F CA -0.711 57.151 58.000 -0.231 0.000 1.178 41 F CB 0.030 38.919 39.000 -0.185 0.000 1.037 41 F HN 0.457 nan 8.300 nan 0.000 0.580 42 c N 0.387 118.245 118.600 -1.236 0.000 3.312 42 c HA 0.759 5.329 4.570 0.000 0.000 0.332 42 c C 0.602 174.365 174.090 -0.545 0.000 1.340 42 c CA -0.528 55.391 56.329 -0.683 0.000 1.265 42 c CB 1.173 43.291 42.510 -0.653 0.000 1.563 42 c HN 0.705 nan 8.230 nan 0.000 0.471 43 G N -0.245 108.488 108.800 -0.112 0.000 2.753 43 G HA2 0.865 4.825 3.960 0.000 0.000 0.285 43 G HA3 0.865 4.825 3.960 0.000 0.000 0.285 43 G C -0.336 174.561 174.900 -0.005 0.000 1.344 43 G CA 0.088 45.233 45.100 0.076 0.000 1.050 43 G HN 1.532 nan 8.290 nan 0.000 0.532 44 G N -1.942 106.902 108.800 0.072 0.000 2.466 44 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 44 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 44 G C -1.396 173.582 174.900 0.131 0.000 1.460 44 G CA -0.286 44.855 45.100 0.068 0.000 0.791 44 G HN 0.859 nan 8.290 nan 0.000 0.505 45 S N -0.668 115.120 115.700 0.146 0.000 2.500 45 S HA 0.549 5.019 4.470 0.000 0.000 0.301 45 S C -0.736 173.970 174.600 0.177 0.000 1.092 45 S CA -0.514 57.809 58.200 0.205 0.000 1.030 45 S CB 1.715 65.030 63.200 0.192 0.000 1.031 45 S HN 0.744 nan 8.310 nan 0.000 0.483 46 L N 5.062 126.406 121.223 0.203 0.000 2.325 46 L HA 0.421 4.761 4.340 0.000 0.000 0.284 46 L C 0.725 177.687 176.870 0.152 0.000 1.089 46 L CA 0.143 55.084 54.840 0.170 0.000 0.836 46 L CB -0.020 42.138 42.059 0.164 0.000 1.184 46 L HN 0.814 nan 8.230 nan 0.000 0.444 47 I N 1.219 121.874 120.570 0.143 0.000 3.462 47 I HA 0.330 4.500 4.170 0.000 0.000 0.290 47 I C 0.004 176.182 176.117 0.101 0.000 1.236 47 I CA -0.033 61.328 61.300 0.102 0.000 1.418 47 I CB -0.146 37.904 38.000 0.082 0.000 1.102 47 I HN 0.684 nan 8.210 nan 0.000 0.441 48 N N -0.272 118.516 118.700 0.146 0.000 3.020 48 N HA 0.111 4.851 4.740 0.000 0.000 0.248 48 N C 0.407 176.005 175.510 0.146 0.000 1.480 48 N CA -0.115 53.017 53.050 0.137 0.000 0.874 48 N CB 0.809 39.380 38.487 0.140 0.000 1.433 48 N HN -0.068 nan 8.380 nan 0.000 0.530 49 S N -1.523 114.246 115.700 0.115 0.000 2.493 49 S HA -0.219 4.251 4.470 0.000 0.000 0.243 49 S C 0.950 175.587 174.600 0.062 0.000 0.991 49 S CA 1.502 59.752 58.200 0.083 0.000 0.957 49 S CB -0.389 62.849 63.200 0.063 0.000 0.756 49 S HN 0.711 nan 8.310 nan 0.000 0.521 50 Q N -1.406 118.450 119.800 0.093 0.000 2.113 50 Q HA 0.306 4.646 4.340 0.000 0.000 0.225 50 Q C -1.312 174.545 176.000 -0.238 0.000 0.786 50 Q CA -0.424 55.339 55.803 -0.067 0.000 0.989 50 Q CB 0.745 29.427 28.738 -0.093 0.000 1.174 50 Q HN 0.647 nan 8.270 nan 0.000 0.470 51 W N -0.082 121.224 121.300 0.009 0.000 2.819 51 W HA 0.614 5.274 4.660 0.000 0.000 0.337 51 W C -0.884 175.647 176.519 0.020 0.000 1.077 51 W CA -0.645 56.704 57.345 0.006 0.000 1.226 51 W CB 1.676 31.130 29.460 -0.010 0.000 1.419 51 W HN -0.321 nan 8.180 nan 0.000 0.502 52 V N 3.420 123.500 119.914 0.277 0.000 2.656 52 V HA 0.530 4.651 4.120 0.000 0.000 0.307 52 V C -0.954 175.259 176.094 0.197 0.000 1.051 52 V CA -1.173 61.236 62.300 0.183 0.000 0.893 52 V CB 1.889 33.769 31.823 0.094 0.000 0.999 52 V HN 0.318 nan 8.190 nan 0.000 0.426 53 V N 4.151 124.160 119.914 0.158 0.000 2.483 53 V HA 0.893 5.013 4.120 0.000 0.000 0.295 53 V C -0.065 176.089 176.094 0.099 0.000 1.035 53 V CA 0.551 62.937 62.300 0.143 0.000 0.896 53 V CB 1.845 33.751 31.823 0.138 0.000 0.986 53 V HN 1.053 nan 8.190 nan 0.000 0.447 54 S N 4.421 120.164 115.700 0.071 0.000 2.880 54 S HA 0.889 5.359 4.470 0.000 0.000 0.308 54 S C -0.494 174.088 174.600 -0.031 0.000 1.195 54 S CA -0.016 58.191 58.200 0.012 0.000 0.866 54 S CB 1.539 64.723 63.200 -0.026 0.000 1.254 54 S HN 1.557 nan 8.310 nan 0.000 0.571 55 A N 0.482 123.229 122.820 -0.122 0.000 2.303 55 A HA 0.779 5.099 4.320 0.000 0.000 0.317 55 A C 1.165 178.580 177.584 -0.281 0.000 1.149 55 A CA 0.134 52.041 52.037 -0.217 0.000 0.822 55 A CB 0.485 19.259 19.000 -0.376 0.000 1.131 55 A HN 1.371 nan 8.150 nan 0.000 0.493 56 A N 0.809 123.417 122.820 -0.354 0.000 1.933 56 A HA -0.151 4.169 4.320 0.000 0.000 0.218 56 A C 1.709 179.021 177.584 -0.452 0.000 1.175 56 A CA 1.784 53.498 52.037 -0.538 0.000 0.628 56 A CB -0.999 17.277 19.000 -1.206 0.000 0.814 56 A HN 1.061 nan 8.150 nan 0.000 0.444 57 H N -2.304 116.603 119.070 -0.271 0.000 2.559 57 H HA 0.020 4.576 4.556 0.000 0.000 0.273 57 H C 1.247 176.625 175.328 0.084 0.000 1.000 57 H CA 1.108 57.143 56.048 -0.021 0.000 1.195 57 H CB -0.684 29.134 29.762 0.093 0.000 1.368 57 H HN 0.396 nan 8.280 nan 0.000 0.592 58 c N 1.131 119.608 118.600 -0.204 0.000 2.626 58 c HA 0.076 4.646 4.570 0.000 0.000 0.266 58 c C 0.759 174.962 174.090 0.189 0.000 1.317 58 c CA -0.681 55.678 56.329 0.049 0.000 1.716 58 c CB -2.302 40.162 42.510 -0.078 0.000 1.819 58 c HN 0.535 nan 8.230 nan 0.000 0.578 59 Y N 2.890 123.191 120.300 0.002 0.000 2.620 59 Y HA 0.324 4.874 4.550 0.000 0.000 0.330 59 Y C 0.315 176.207 175.900 -0.013 0.000 1.186 59 Y CA 0.947 59.050 58.100 0.006 0.000 1.467 59 Y CB -0.001 38.445 38.460 -0.023 0.000 1.262 59 Y HN 0.243 nan 8.280 nan 0.000 0.550 60 K N 3.224 123.160 120.400 -0.772 0.000 2.568 60 K HA 0.428 4.749 4.320 0.000 0.000 0.273 60 K C -1.205 174.964 176.600 -0.717 0.000 0.951 60 K CA -0.765 55.131 56.287 -0.652 0.000 0.854 60 K CB 1.461 33.581 32.500 -0.635 0.000 1.424 60 K HN 0.688 nan 8.250 nan 0.000 0.427 61 S N 0.322 115.732 115.700 -0.484 0.000 2.610 61 S HA 0.565 5.035 4.470 0.000 0.000 0.273 61 S C 0.724 175.176 174.600 -0.247 0.000 1.274 61 S CA 0.292 58.297 58.200 -0.325 0.000 1.023 61 S CB 1.271 64.363 63.200 -0.180 0.000 0.962 61 S HN 1.108 nan 8.310 nan 0.000 0.523 62 G N 1.122 109.816 108.800 -0.176 0.000 2.225 62 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 62 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 62 G C -0.121 174.695 174.900 -0.141 0.000 1.060 62 G CA 0.051 45.067 45.100 -0.141 0.000 0.833 62 G HN 0.830 nan 8.290 nan 0.000 0.498 63 I N 0.210 120.703 120.570 -0.128 0.000 2.496 63 I HA 0.248 4.418 4.170 0.000 0.000 0.285 63 I C 0.737 176.809 176.117 -0.075 0.000 1.080 63 I CA 0.086 61.344 61.300 -0.069 0.000 1.404 63 I CB 1.342 39.324 38.000 -0.029 0.000 1.403 63 I HN 0.323 nan 8.210 nan 0.000 0.539 64 Q N 6.035 125.783 119.800 -0.087 0.000 2.331 64 Q HA 0.459 4.799 4.340 0.000 0.000 0.267 64 Q C -1.564 174.351 176.000 -0.141 0.000 1.006 64 Q CA -0.713 55.024 55.803 -0.109 0.000 0.818 64 Q CB 2.014 30.669 28.738 -0.138 0.000 1.276 64 Q HN 0.489 nan 8.270 nan 0.000 0.450 65 V N 4.867 124.718 119.914 -0.105 0.000 2.465 65 V HA 0.431 4.551 4.120 0.000 0.000 0.279 65 V C -0.127 175.911 176.094 -0.094 0.000 1.045 65 V CA -0.394 61.844 62.300 -0.102 0.000 0.938 65 V CB 1.281 33.072 31.823 -0.054 0.000 0.986 65 V HN 0.743 nan 8.190 nan 0.000 0.467 66 R N 4.932 125.350 120.500 -0.137 0.000 2.310 66 R HA 0.646 4.987 4.340 0.000 0.000 0.324 66 R C -1.327 174.989 176.300 0.027 0.000 0.955 66 R CA -0.645 55.396 56.100 -0.098 0.000 0.830 66 R CB 1.382 31.453 30.300 -0.381 0.000 1.154 66 R HN 0.462 nan 8.270 nan 0.000 0.458 70 E N 0.394 120.694 120.200 0.167 0.000 2.313 70 E HA 0.401 4.751 4.350 0.000 0.000 0.272 70 E C 0.081 176.865 176.600 0.307 0.000 1.038 70 E CA -0.204 56.301 56.400 0.175 0.000 0.863 70 E CB 2.587 32.302 29.700 0.026 0.000 1.060 70 E HN 0.213 nan 8.360 nan 0.000 0.402 71 D N 0.754 121.304 120.400 0.250 0.000 3.163 71 D HA -0.069 4.571 4.640 0.000 0.000 0.228 71 D C -0.134 176.368 176.300 0.335 0.000 1.521 71 D CA -0.073 54.107 54.000 0.300 0.000 1.334 71 D CB 0.226 41.119 40.800 0.155 0.000 1.126 71 D HN 0.245 nan 8.370 nan 0.000 0.304 72 N N 1.304 120.102 118.700 0.164 0.000 2.415 72 N HA 0.085 4.825 4.740 0.000 0.000 0.246 72 N C 1.171 176.673 175.510 -0.013 0.000 1.078 72 N CA -0.092 53.021 53.050 0.105 0.000 0.942 72 N CB 0.512 39.041 38.487 0.070 0.000 1.140 72 N HN 0.441 nan 8.380 nan 0.000 0.501 73 I N 0.302 120.768 120.570 -0.173 0.000 3.334 73 I HA 0.012 4.182 4.170 0.000 0.000 0.282 73 I C 0.548 176.562 176.117 -0.172 0.000 1.313 73 I CA 0.492 61.582 61.300 -0.349 0.000 1.396 73 I CB -0.105 37.446 38.000 -0.748 0.000 1.054 73 I HN 0.208 nan 8.210 nan 0.000 0.495 74 N N 1.184 119.839 118.700 -0.075 0.000 2.322 74 N HA 0.137 4.877 4.740 0.000 0.000 0.181 74 N C 0.436 175.948 175.510 0.004 0.000 1.088 74 N CA 0.662 53.694 53.050 -0.029 0.000 0.885 74 N CB 1.456 39.938 38.487 -0.009 0.000 1.013 74 N HN 0.428 nan 8.380 nan 0.000 0.472 75 V N -1.310 118.613 119.914 0.015 0.000 2.735 75 V HA 0.524 4.644 4.120 0.000 0.000 0.310 75 V C -0.196 175.924 176.094 0.044 0.000 1.061 75 V CA -0.845 61.473 62.300 0.030 0.000 0.913 75 V CB 2.301 34.139 31.823 0.026 0.000 1.005 75 V HN -0.259 nan 8.190 nan 0.000 0.428 76 V N 5.062 125.003 119.914 0.045 0.000 2.415 76 V HA 0.286 4.406 4.120 0.000 0.000 0.267 76 V C 1.096 177.199 176.094 0.015 0.000 1.042 76 V CA 0.293 62.615 62.300 0.036 0.000 1.000 76 V CB 0.342 32.169 31.823 0.006 0.000 1.015 76 V HN 1.086 nan 8.190 nan 0.000 0.478 77 E N 3.619 123.831 120.200 0.020 0.000 2.472 77 E HA 0.258 4.608 4.350 0.000 0.000 0.196 77 E C 1.653 178.253 176.600 0.001 0.000 1.033 77 E CA 0.639 57.048 56.400 0.016 0.000 0.886 77 E CB 0.715 30.434 29.700 0.032 0.000 0.944 77 E HN 1.034 nan 8.360 nan 0.000 0.492 78 G N 0.548 109.337 108.800 -0.018 0.000 2.284 78 G HA2 -0.375 3.586 3.960 0.000 0.000 0.216 78 G HA3 -0.375 3.586 3.960 0.000 0.000 0.216 78 G C 0.951 175.834 174.900 -0.029 0.000 1.009 78 G CA 0.265 45.346 45.100 -0.032 0.000 0.625 78 G HN 0.406 nan 8.290 nan 0.000 0.501 79 N N 0.817 119.514 118.700 -0.005 0.000 2.398 79 N HA 0.452 5.192 4.740 0.000 0.000 0.188 79 N C 0.765 176.281 175.510 0.011 0.000 1.122 79 N CA 1.466 54.519 53.050 0.006 0.000 0.866 79 N CB -0.165 nan 38.487 nan 0.000 0.970 79 N HN 0.712 nan 8.380 nan 0.000 0.462 80 E N -0.022 120.176 120.200 -0.003 0.000 2.392 80 E HA 0.370 4.720 4.350 0.000 0.000 0.259 80 E C -0.420 176.149 176.600 -0.052 0.000 1.108 80 E CA 0.125 56.538 56.400 0.022 0.000 0.916 80 E CB 0.645 30.381 29.700 0.060 0.000 0.989 80 E HN 0.519 nan 8.360 nan 0.000 0.432 81 Q N 1.225 121.062 119.800 0.062 0.000 2.269 81 Q HA 0.328 4.669 4.340 0.000 0.000 0.263 81 Q C -1.381 174.794 176.000 0.292 0.000 0.983 81 Q CA -0.533 55.300 55.803 0.049 0.000 0.777 81 Q CB 1.180 29.949 28.738 0.051 0.000 1.273 81 Q HN 0.346 nan 8.270 nan 0.000 0.440 82 F N 3.342 123.273 119.950 -0.031 0.000 2.404 82 F HA 0.571 5.098 4.527 0.001 0.000 0.354 82 F C 0.086 175.862 175.800 -0.041 0.000 1.122 82 F CA -1.261 56.714 58.000 -0.041 0.000 1.080 82 F CB 0.737 39.711 39.000 -0.043 0.000 1.131 82 F HN 0.351 nan 8.300 nan 0.000 0.471 83 I N 2.110 122.758 120.570 0.130 0.000 2.499 83 I HA 0.246 4.416 4.170 0.000 0.000 0.288 83 I C -0.071 176.043 176.117 -0.004 0.000 1.048 83 I CA -0.502 60.824 61.300 0.044 0.000 1.062 83 I CB 2.153 40.161 38.000 0.014 0.000 1.238 83 I HN 0.341 nan 8.210 nan 0.000 0.426 84 S N 3.534 119.223 115.700 -0.017 0.000 2.593 84 S HA 0.511 4.981 4.470 0.000 0.000 0.269 84 S C 0.278 174.836 174.600 -0.069 0.000 1.334 84 S CA -0.648 57.526 58.200 -0.044 0.000 1.015 84 S CB 1.222 64.398 63.200 -0.040 0.000 0.912 84 S HN 0.688 nan 8.310 nan 0.000 0.541 85 A N 1.410 124.182 122.820 -0.079 0.000 2.327 85 A HA 0.489 4.809 4.320 0.000 0.000 0.283 85 A C 1.132 178.657 177.584 -0.099 0.000 1.127 85 A CA -0.345 51.632 52.037 -0.101 0.000 0.810 85 A CB 0.299 19.247 19.000 -0.086 0.000 1.066 85 A HN 0.869 nan 8.150 nan 0.000 0.492 86 S N 1.397 117.018 115.700 -0.130 0.000 2.475 86 S HA 0.237 4.707 4.470 0.000 0.000 0.224 86 S C 0.541 175.091 174.600 -0.083 0.000 1.042 86 S CA 0.336 58.473 58.200 -0.105 0.000 0.935 86 S CB 0.023 63.150 63.200 -0.123 0.000 0.801 86 S HN 0.649 nan 8.310 nan 0.000 0.509 87 K N 0.585 120.918 120.400 -0.110 0.000 2.498 87 K HA 0.615 4.935 4.320 0.000 0.000 0.254 87 K C -1.648 174.956 176.600 0.007 0.000 0.933 87 K CA -0.335 55.929 56.287 -0.038 0.000 0.806 87 K CB 2.374 34.847 32.500 -0.045 0.000 1.301 87 K HN -0.003 nan 8.250 nan 0.000 0.432 88 S N 2.366 118.136 115.700 0.116 0.000 2.756 88 S HA 0.464 4.934 4.470 0.000 0.000 0.303 88 S C -0.771 173.971 174.600 0.238 0.000 1.135 88 S CA -0.636 57.685 58.200 0.201 0.000 1.066 88 S CB 0.313 63.684 63.200 0.285 0.000 1.008 88 S HN 0.382 nan 8.310 nan 0.000 0.482 89 I N 3.291 124.000 120.570 0.232 0.000 2.328 89 I HA 0.345 4.515 4.170 0.000 0.000 0.287 89 I C -0.220 176.042 176.117 0.242 0.000 1.012 89 I CA -0.645 60.784 61.300 0.214 0.000 1.195 89 I CB 1.339 39.469 38.000 0.218 0.000 1.350 89 I HN 0.237 nan 8.210 nan 0.000 0.464 90 V N 5.541 125.534 119.914 0.132 0.000 2.607 90 V HA 0.095 4.215 4.120 0.000 0.000 0.289 90 V C 0.686 176.867 176.094 0.145 0.000 1.053 90 V CA -0.555 61.789 62.300 0.073 0.000 0.996 90 V CB 1.001 32.767 31.823 -0.096 0.000 0.995 90 V HN 0.616 nan 8.190 nan 0.000 0.476 91 H N 7.907 126.961 119.070 -0.027 0.000 3.094 91 H HA 0.007 4.563 4.556 0.000 0.000 0.320 91 H C -1.390 173.905 175.328 -0.054 0.000 1.000 91 H CA -0.888 55.016 56.048 -0.240 0.000 1.413 91 H CB 1.506 30.940 29.762 -0.547 0.000 1.405 91 H HN 0.424 nan 8.280 nan 0.000 0.586 92 P HA -0.113 nan 4.420 nan 0.000 0.218 92 P C 0.615 177.950 177.300 0.058 0.000 1.146 92 P CA 1.023 64.080 63.100 -0.072 0.000 0.813 92 P CB 0.358 31.996 31.700 -0.104 0.000 0.778 93 S N -1.929 113.921 115.700 0.250 0.000 2.582 93 S HA 0.079 4.549 4.470 0.000 0.000 0.234 93 S C 0.278 174.979 174.600 0.168 0.000 0.961 93 S CA -0.630 57.699 58.200 0.214 0.000 0.953 93 S CB -0.899 62.428 63.200 0.212 0.000 0.800 93 S HN 0.119 nan 8.310 nan 0.000 0.471 94 Y N 3.825 124.170 120.300 0.076 0.000 2.620 94 Y HA 0.239 4.790 4.550 0.001 0.000 0.330 94 Y C 0.093 175.982 175.900 -0.018 0.000 1.186 94 Y CA -0.413 57.684 58.100 -0.005 0.000 1.467 94 Y CB 0.223 38.681 38.460 -0.005 0.000 1.262 94 Y HN 0.067 nan 8.280 nan 0.000 0.550 95 N N 3.578 121.840 118.700 -0.730 0.000 2.479 95 N HA 0.079 4.820 4.740 0.000 0.000 0.261 95 N C 0.222 175.156 175.510 -0.960 0.000 0.979 95 N CA 0.245 52.917 53.050 -0.630 0.000 0.930 95 N CB 1.436 39.729 38.487 -0.323 0.000 1.172 95 N HN 0.785 nan 8.380 nan 0.000 0.499 96 S N 1.828 117.036 115.700 -0.820 0.000 2.474 96 S HA -0.106 4.364 4.470 0.000 0.000 0.235 96 S C 1.339 175.757 174.600 -0.302 0.000 0.997 96 S CA 0.645 58.529 58.200 -0.526 0.000 0.949 96 S CB -0.146 62.950 63.200 -0.175 0.000 0.766 96 S HN 0.498 nan 8.310 nan 0.000 0.517 97 N N 1.645 120.173 118.700 -0.286 0.000 2.278 97 N HA 0.006 4.746 4.740 0.000 0.000 0.181 97 N C 2.133 177.485 175.510 -0.263 0.000 1.023 97 N CA 1.305 54.221 53.050 -0.223 0.000 0.862 97 N CB -0.745 37.642 38.487 -0.168 0.000 1.003 97 N HN 0.927 nan 8.380 nan 0.000 0.431 98 T N -1.034 113.357 114.554 -0.271 0.000 3.065 98 T HA 0.230 4.580 4.350 0.000 0.000 0.252 98 T C 1.025 175.533 174.700 -0.320 0.000 1.099 98 T CA 0.225 62.165 62.100 -0.266 0.000 1.063 98 T CB -0.452 68.308 68.868 -0.180 0.000 0.948 98 T HN 0.339 nan 8.240 nan 0.000 0.506 99 L N 0.013 121.044 121.223 -0.320 0.000 4.496 99 L HA -0.186 4.154 4.340 0.000 0.000 0.419 99 L C 0.375 177.224 176.870 -0.035 0.000 1.139 99 L CA 0.298 55.020 54.840 -0.197 0.000 0.975 99 L CB -2.720 39.102 42.059 -0.396 0.000 2.099 99 L HN 0.558 nan 8.230 nan 0.000 0.818 100 N N 1.608 120.253 118.700 -0.091 0.000 2.518 100 N HA 0.074 4.814 4.740 0.000 0.000 0.266 100 N C 0.548 176.080 175.510 0.038 0.000 1.196 100 N CA 0.138 53.185 53.050 -0.006 0.000 0.947 100 N CB 0.347 38.810 38.487 -0.040 0.000 1.098 100 N HN 0.293 nan 8.380 nan 0.000 0.450 101 N N 1.729 120.456 118.700 0.044 0.000 2.758 101 N HA -0.189 4.551 4.740 0.000 0.000 0.248 101 N C -1.256 174.240 175.510 -0.024 0.000 1.076 101 N CA 0.569 53.546 53.050 -0.123 0.000 0.696 101 N CB -1.138 37.174 38.487 -0.292 0.000 0.979 101 N HN 0.674 nan 8.380 nan 0.000 0.550 102 D N 1.321 121.768 120.400 0.079 0.000 2.600 102 D HA 0.378 5.018 4.640 0.000 0.000 0.226 102 D C 0.066 176.286 176.300 -0.134 0.000 1.119 102 D CA 0.110 54.156 54.000 0.076 0.000 1.051 102 D CB -0.269 40.674 40.800 0.239 0.000 1.106 102 D HN 0.506 nan 8.370 nan 0.000 0.491 103 I N 1.756 122.177 120.570 -0.249 0.000 2.802 103 I HA 0.458 4.628 4.170 0.000 0.000 0.298 103 I C -1.710 174.365 176.117 -0.069 0.000 1.176 103 I CA -0.949 60.226 61.300 -0.209 0.000 1.025 103 I CB 1.824 39.575 38.000 -0.415 0.000 1.243 103 I HN 0.134 nan 8.210 nan 0.000 0.424 104 M N 7.552 127.185 119.600 0.056 0.000 2.470 104 M HA 0.534 5.014 4.480 0.000 0.000 0.285 104 M C -2.334 174.103 176.300 0.228 0.000 1.213 104 M CA -0.607 54.791 55.300 0.163 0.000 0.901 104 M CB 2.268 34.908 32.600 0.068 0.000 1.718 104 M HN 0.522 nan 8.290 nan 0.000 0.469 105 L N 4.850 126.248 121.223 0.291 0.000 2.329 105 L HA 0.645 4.985 4.340 0.000 0.000 0.279 105 L C -1.098 175.969 176.870 0.328 0.000 1.014 105 L CA -0.679 54.348 54.840 0.312 0.000 0.814 105 L CB 2.091 44.292 42.059 0.238 0.000 1.257 105 L HN 0.676 nan 8.230 nan 0.000 0.424 106 I N 3.228 123.965 120.570 0.279 0.000 2.418 106 I HA 0.312 4.483 4.170 0.000 0.000 0.287 106 I C -0.290 175.722 176.117 -0.175 0.000 1.008 106 I CA -0.609 60.736 61.300 0.075 0.000 1.104 106 I CB 2.011 40.029 38.000 0.030 0.000 1.264 106 I HN 0.512 nan 8.210 nan 0.000 0.438 107 K N 7.113 127.186 120.400 -0.545 0.000 2.201 107 K HA 0.529 4.849 4.320 0.000 0.000 0.278 107 K C -0.828 175.448 176.600 -0.541 0.000 1.027 107 K CA -0.540 55.083 56.287 -1.106 0.000 0.909 107 K CB 0.965 32.694 32.500 -1.286 0.000 1.062 107 K HN 0.558 nan 8.250 nan 0.000 0.465 108 L N 4.591 125.532 121.223 -0.470 0.000 2.397 108 L HA 0.131 4.471 4.340 0.000 0.000 0.271 108 L C 1.526 178.265 176.870 -0.218 0.000 1.148 108 L CA -0.146 54.544 54.840 -0.249 0.000 0.825 108 L CB 0.879 42.837 42.059 -0.169 0.000 1.117 108 L HN 0.802 nan 8.230 nan 0.000 0.456 109 K N 0.963 121.279 120.400 -0.141 0.000 2.147 109 K HA -0.097 4.223 4.320 0.000 0.000 0.205 109 K C 0.368 176.914 176.600 -0.089 0.000 1.049 109 K CA 1.066 57.289 56.287 -0.107 0.000 0.936 109 K CB 0.247 32.704 32.500 -0.072 0.000 0.722 109 K HN 0.773 nan 8.250 nan 0.000 0.446 110 S N -1.340 114.314 115.700 -0.077 0.000 2.569 110 S HA 0.677 5.147 4.470 0.000 0.000 0.280 110 S C -0.765 173.804 174.600 -0.053 0.000 1.111 110 S CA -1.068 57.099 58.200 -0.055 0.000 0.887 110 S CB 1.903 65.083 63.200 -0.033 0.000 1.095 110 S HN 0.166 nan 8.310 nan 0.000 0.476 111 A N 1.176 123.975 122.820 -0.036 0.000 2.445 111 A HA 0.677 4.997 4.320 0.000 0.000 0.242 111 A C 0.705 178.286 177.584 -0.005 0.000 1.075 111 A CA -0.025 52.000 52.037 -0.019 0.000 0.777 111 A CB -0.506 18.494 19.000 0.001 0.000 1.013 111 A HN 1.641 nan 8.150 nan 0.000 0.493 112 A N 1.124 123.949 122.820 0.008 0.000 2.322 112 A HA 0.622 4.942 4.320 0.000 0.000 0.269 112 A C 0.802 178.400 177.584 0.023 0.000 1.094 112 A CA 0.274 52.323 52.037 0.019 0.000 0.807 112 A CB -0.043 18.977 19.000 0.034 0.000 1.047 112 A HN 1.930 nan 8.150 nan 0.000 0.487 113 S N 1.753 117.465 115.700 0.020 0.000 2.411 113 S HA 0.522 4.993 4.470 0.000 0.000 0.304 113 S C 0.067 174.684 174.600 0.028 0.000 1.098 113 S CA -0.384 57.827 58.200 0.019 0.000 1.068 113 S CB -0.512 62.694 63.200 0.010 0.000 1.032 113 S HN 0.583 nan 8.310 nan 0.000 0.511 114 L N 2.640 123.883 121.223 0.033 0.000 2.367 114 L HA 0.607 4.947 4.340 0.000 0.000 0.275 114 L C 0.767 177.658 176.870 0.034 0.000 1.129 114 L CA 0.017 54.882 54.840 0.040 0.000 0.839 114 L CB 0.184 42.271 42.059 0.046 0.000 1.133 114 L HN 0.922 nan 8.230 nan 0.000 0.453 115 N N 0.234 118.956 118.700 0.037 0.000 0.000 115 N HA 0.483 5.224 4.740 0.000 0.000 0.000 115 N C 0.470 176.002 175.510 0.036 0.000 0.000 115 N CA -0.011 nan 53.050 nan 0.000 0.000 115 N CB 0.393 38.895 38.487 0.025 0.000 0.000 115 N HN 0.539 nan 8.380 nan 0.000 0.000 116 S N -1.458 114.261 115.700 0.031 0.000 2.406 116 S HA 0.265 4.735 4.470 0.000 0.000 0.228 116 S C 2.290 176.911 174.600 0.034 0.000 1.020 116 S CA 2.823 61.043 58.200 0.033 0.000 0.965 116 S CB -0.408 nan 63.200 nan 0.000 0.798 116 S HN 1.638 nan 8.310 nan 0.000 0.488 117 R N 0.230 120.750 120.500 0.032 0.000 2.210 117 R HA 0.583 4.924 4.340 0.000 0.000 0.203 117 R C 0.557 176.880 176.300 0.039 0.000 1.010 117 R CA 0.950 57.069 56.100 0.032 0.000 1.008 117 R CB -0.570 nan 30.300 nan 0.000 0.923 117 R HN 0.359 nan 8.270 nan 0.000 0.469 118 V N 0.591 120.533 119.914 0.047 0.000 2.409 118 V HA 0.797 4.917 4.120 0.000 0.000 0.290 118 V C -0.511 175.626 176.094 0.073 0.000 1.017 118 V CA -0.821 61.515 62.300 0.060 0.000 0.841 118 V CB 0.946 32.804 31.823 0.059 0.000 1.003 118 V HN 0.658 nan 8.190 nan 0.000 0.426 119 A N 3.589 126.469 122.820 0.099 0.000 2.556 119 A HA 0.950 5.270 4.320 0.000 0.000 0.294 119 A C -0.172 177.512 177.584 0.166 0.000 1.091 119 A CA -0.333 51.775 52.037 0.118 0.000 0.704 119 A CB 2.069 21.140 19.000 0.118 0.000 1.300 119 A HN 0.956 nan 8.150 nan 0.000 0.406 120 S N -0.048 115.734 115.700 0.136 0.000 2.672 120 S HA 0.750 5.221 4.470 0.000 0.000 0.276 120 S C -0.313 174.344 174.600 0.096 0.000 1.207 120 S CA -0.374 57.906 58.200 0.133 0.000 1.002 120 S CB 1.101 64.357 63.200 0.094 0.000 0.998 120 S HN 1.278 nan 8.310 nan 0.000 0.542 121 I N 1.093 121.672 120.570 0.014 0.000 2.493 121 I HA 0.477 4.647 4.170 0.000 0.000 0.298 121 I C -0.196 175.863 176.117 -0.096 0.000 0.998 121 I CA -0.259 60.941 61.300 -0.168 0.000 1.137 121 I CB 1.930 39.607 38.000 -0.538 0.000 1.310 121 I HN 0.807 nan 8.210 nan 0.000 0.445 122 S N 6.555 122.197 115.700 -0.096 0.000 2.576 122 S HA 0.457 4.928 4.470 0.000 0.000 0.276 122 S C -0.042 174.528 174.600 -0.050 0.000 1.339 122 S CA -0.555 57.613 58.200 -0.054 0.000 1.039 122 S CB 0.388 63.561 63.200 -0.044 0.000 0.902 122 S HN 0.476 nan 8.310 nan 0.000 0.516 123 L N 4.029 125.239 121.223 -0.021 0.000 2.418 123 L HA 0.364 4.704 4.340 0.000 0.000 0.265 123 L C -1.765 175.101 176.870 -0.008 0.000 1.143 123 L CA -1.887 52.952 54.840 -0.002 0.000 0.809 123 L CB 0.315 42.382 42.059 0.014 0.000 1.124 123 L HN 0.400 nan 8.230 nan 0.000 0.456 124 P HA 0.248 nan 4.420 nan 0.000 0.278 124 P C -0.454 176.842 177.300 -0.006 0.000 1.238 124 P CA -0.285 62.809 63.100 -0.010 0.000 0.794 124 P CB 0.806 32.500 31.700 -0.011 0.000 0.955 128 c N 2.143 120.710 118.600 -0.056 0.000 2.605 128 c HA 0.764 5.335 4.570 0.000 0.000 0.404 128 c C 1.415 175.439 174.090 -0.110 0.000 1.284 128 c CA 0.250 56.528 56.329 -0.085 0.000 2.199 128 c CB 0.097 42.559 42.510 -0.080 0.000 2.647 128 c HN 1.182 nan 8.230 nan 0.000 0.604 129 A N 2.932 125.651 122.820 -0.168 0.000 2.316 129 A HA 0.614 4.934 4.320 0.000 0.000 0.284 129 A C 0.480 177.956 177.584 -0.181 0.000 1.115 129 A CA -0.201 51.730 52.037 -0.176 0.000 0.812 129 A CB 0.309 19.176 19.000 -0.222 0.000 1.064 129 A HN 1.056 nan 8.150 nan 0.000 0.489 133 G N 0.609 109.371 108.800 -0.062 0.000 2.234 133 G HA2 -0.083 3.877 3.960 0.000 0.000 0.235 133 G HA3 -0.083 3.877 3.960 0.000 0.000 0.235 133 G C 0.504 175.368 174.900 -0.060 0.000 0.997 133 G CA 0.538 45.605 45.100 -0.055 0.000 0.623 133 G HN 1.717 nan 8.290 nan 0.000 0.514 134 T N 2.054 116.562 114.554 -0.076 0.000 2.888 134 T HA 0.550 4.901 4.350 0.000 0.000 0.301 134 T C 0.624 175.282 174.700 -0.070 0.000 1.001 134 T CA 1.010 63.065 62.100 -0.075 0.000 1.147 134 T CB 1.235 70.042 68.868 -0.102 0.000 0.931 134 T HN 1.162 nan 8.240 nan 0.000 0.541 135 Q N 1.413 121.186 119.800 -0.045 0.000 2.286 135 Q HA 0.493 4.833 4.340 0.000 0.000 0.257 135 Q C -0.120 175.864 176.000 -0.026 0.000 0.941 135 Q CA -0.736 55.050 55.803 -0.027 0.000 0.912 135 Q CB 0.218 28.957 28.738 0.001 0.000 1.192 135 Q HN 0.959 nan 8.270 nan 0.000 0.410 136 c N 1.296 119.882 118.600 -0.023 0.000 2.889 136 c HA 0.811 5.381 4.570 0.000 0.000 0.307 136 c C -0.560 173.538 174.090 0.013 0.000 1.251 136 c CA -0.839 55.479 56.329 -0.019 0.000 1.593 136 c CB 1.568 44.047 42.510 -0.052 0.000 2.104 136 c HN 1.026 nan 8.230 nan 0.000 0.476 137 L N 2.597 123.838 121.223 0.030 0.000 2.272 137 L HA 0.698 5.038 4.340 0.000 0.000 0.289 137 L C -0.735 176.152 176.870 0.029 0.000 1.032 137 L CA 0.085 54.957 54.840 0.053 0.000 0.810 137 L CB 0.247 42.358 42.059 0.088 0.000 1.205 137 L HN 0.566 nan 8.230 nan 0.000 0.422 138 I N 4.290 124.862 120.570 0.003 0.000 2.441 138 I HA 0.598 4.769 4.170 0.000 0.000 0.295 138 I C -0.240 175.848 176.117 -0.049 0.000 0.994 138 I CA -0.351 60.945 61.300 -0.007 0.000 1.144 138 I CB 1.924 39.920 38.000 -0.006 0.000 1.314 138 I HN 0.736 nan 8.210 nan 0.000 0.445 139 S N 3.278 118.943 115.700 -0.059 0.000 2.595 139 S HA 1.010 5.480 4.470 0.000 0.000 0.281 139 S C -0.503 173.983 174.600 -0.189 0.000 1.117 139 S CA -0.755 57.337 58.200 -0.180 0.000 0.873 139 S CB 2.510 65.558 63.200 -0.254 0.000 1.108 139 S HN 1.104 nan 8.310 nan 0.000 0.477 140 G N -0.326 108.268 108.800 -0.344 0.000 2.328 140 G HA2 0.403 4.363 3.960 0.000 0.000 0.295 140 G HA3 0.403 4.363 3.960 0.000 0.000 0.295 140 G C -1.557 173.097 174.900 -0.409 0.000 1.413 140 G CA -0.791 44.132 45.100 -0.295 0.000 0.817 140 G HN 0.639 nan 8.290 nan 0.000 0.546 141 W N 1.269 122.514 121.300 -0.093 0.000 2.862 141 W HA 0.415 5.075 4.660 0.000 0.000 0.426 141 W C 0.967 177.463 176.519 -0.038 0.000 0.950 141 W CA -0.185 57.054 57.345 -0.177 0.000 2.150 141 W CB 0.976 30.139 29.460 -0.495 0.000 1.161 141 W HN 0.814 nan 8.180 nan 0.000 0.696 142 G N 1.091 110.021 108.800 0.217 0.000 2.621 142 G HA2 -0.046 3.914 3.960 0.000 0.000 0.271 142 G HA3 -0.046 3.914 3.960 0.000 0.000 0.271 142 G C 0.050 175.039 174.900 0.147 0.000 1.236 142 G CA -0.420 44.855 45.100 0.293 0.000 0.958 142 G HN -0.063 nan 8.290 nan 0.000 0.512 143 N N -0.643 118.063 118.700 0.010 0.000 2.356 143 N HA -0.015 4.725 4.740 0.000 0.000 0.252 143 N C 1.473 176.882 175.510 -0.167 0.000 1.241 143 N CA 0.787 53.606 53.050 -0.384 0.000 0.861 143 N CB 0.955 39.224 38.487 -0.364 0.000 1.075 143 N HN 0.491 nan 8.380 nan 0.000 0.461 144 T N -1.318 113.126 114.554 -0.183 0.000 3.069 144 T HA 0.193 4.543 4.350 0.000 0.000 0.252 144 T C 0.110 174.765 174.700 -0.076 0.000 1.053 144 T CA -0.223 61.822 62.100 -0.092 0.000 0.964 144 T CB 0.066 68.894 68.868 -0.067 0.000 1.005 144 T HN 0.178 nan 8.240 nan 0.000 0.532 145 K N 0.685 121.026 120.400 -0.099 0.000 2.292 145 K HA 0.820 5.140 4.320 0.000 0.000 0.257 145 K C 1.454 178.028 176.600 -0.044 0.000 0.940 145 K CA 0.024 56.272 56.287 -0.064 0.000 0.811 145 K CB 1.070 33.528 32.500 -0.071 0.000 1.120 145 K HN 0.336 nan 8.250 nan 0.000 0.428 146 S N 0.738 116.426 115.700 -0.020 0.000 2.371 146 S HA 0.129 4.600 4.470 0.000 0.000 0.224 146 S C 1.241 175.841 174.600 0.000 0.000 1.029 146 S CA 1.663 59.861 58.200 -0.003 0.000 0.978 146 S CB -0.147 63.056 63.200 0.005 0.000 0.833 146 S HN 0.881 nan 8.310 nan 0.000 0.466 147 S N 0.004 115.701 115.700 -0.005 0.000 2.733 147 S HA 0.677 5.147 4.470 0.000 0.000 0.307 147 S C 0.292 174.887 174.600 -0.009 0.000 1.127 147 S CA -0.279 57.920 58.200 -0.000 0.000 1.097 147 S CB 0.270 nan 63.200 nan 0.000 1.003 147 S HN 1.775 nan 8.310 nan 0.000 0.477 148 G N 0.925 109.719 108.800 -0.010 0.000 2.331 148 G HA2 0.408 4.369 3.960 0.000 0.000 0.402 148 G HA3 0.408 4.369 3.960 0.000 0.000 0.402 148 G C -0.776 174.098 174.900 -0.043 0.000 1.275 148 G CA -0.233 44.857 45.100 -0.017 0.000 1.003 148 G HN 1.021 nan 8.290 nan 0.000 0.500 149 T N 0.209 114.732 114.554 -0.051 0.000 2.928 149 T HA 0.720 5.071 4.350 0.000 0.000 0.296 149 T C -0.636 173.982 174.700 -0.136 0.000 1.000 149 T CA 0.222 62.258 62.100 -0.107 0.000 0.989 149 T CB 1.495 70.378 68.868 0.025 0.000 1.005 149 T HN 1.557 nan 8.240 nan 0.000 0.442 150 S N 2.989 118.498 115.700 -0.317 0.000 2.545 150 S HA 0.451 4.921 4.470 0.000 0.000 0.259 150 S C -1.774 172.631 174.600 -0.325 0.000 1.092 150 S CA -0.616 57.467 58.200 -0.195 0.000 1.054 150 S CB 0.220 63.359 63.200 -0.101 0.000 1.146 150 S HN 0.541 nan 8.310 nan 0.000 0.447 151 Y N 4.897 125.221 120.300 0.041 0.000 2.326 151 Y HA 0.500 5.050 4.550 0.000 0.000 0.337 151 Y C -1.486 174.446 175.900 0.053 0.000 1.023 151 Y CA -1.550 56.582 58.100 0.053 0.000 1.143 151 Y CB 0.883 39.378 38.460 0.058 0.000 1.183 151 Y HN 0.478 nan 8.280 nan 0.000 0.485 152 P HA 0.154 nan 4.420 nan 0.000 0.276 152 P C -0.469 176.945 177.300 0.190 0.000 1.252 152 P CA -0.261 62.926 63.100 0.145 0.000 0.802 152 P CB 1.816 33.579 31.700 0.106 0.000 1.035 153 D N -0.487 120.002 120.400 0.149 0.000 2.201 153 D HA -0.005 4.635 4.640 0.000 0.000 0.209 153 D C 0.852 177.293 176.300 0.236 0.000 0.961 153 D CA 0.954 55.033 54.000 0.132 0.000 0.861 153 D CB -0.193 40.659 40.800 0.085 0.000 0.997 153 D HN 0.285 nan 8.370 nan 0.000 0.486 154 V N -0.324 119.725 119.914 0.225 0.000 2.973 154 V HA 0.386 4.506 4.120 0.000 0.000 0.314 154 V C 0.155 176.325 176.094 0.126 0.000 1.066 154 V CA -1.255 61.193 62.300 0.246 0.000 1.021 154 V CB 1.436 33.325 31.823 0.109 0.000 1.076 154 V HN -0.086 nan 8.190 nan 0.000 0.462 155 L N 3.172 124.355 121.223 -0.067 0.000 2.455 155 L HA 0.400 4.740 4.340 0.000 0.000 0.272 155 L C 0.193 176.800 176.870 -0.438 0.000 1.174 155 L CA 0.595 55.030 54.840 -0.675 0.000 0.869 155 L CB -0.134 41.507 42.059 -0.698 0.000 1.130 155 L HN 0.740 nan 8.230 nan 0.000 0.474 156 K N 4.031 124.146 120.400 -0.475 0.000 2.156 156 K HA 0.523 4.843 4.320 0.000 0.000 0.250 156 K C -0.918 175.420 176.600 -0.437 0.000 0.955 156 K CA -0.386 55.683 56.287 -0.363 0.000 0.855 156 K CB 1.619 33.978 32.500 -0.235 0.000 1.101 156 K HN 0.620 nan 8.250 nan 0.000 0.434 157 c N 1.509 119.750 118.600 -0.597 0.000 2.779 157 c HA 0.722 5.292 4.570 0.000 0.000 0.314 157 c C -1.000 172.775 174.090 -0.526 0.000 1.231 157 c CA -0.787 55.143 56.329 -0.665 0.000 1.652 157 c CB 1.436 43.315 42.510 -1.052 0.000 2.198 157 c HN 0.755 nan 8.230 nan 0.000 0.483 158 L N 1.822 122.934 121.223 -0.184 0.000 2.543 158 L HA 0.489 4.829 4.340 0.000 0.000 0.265 158 L C -0.810 176.148 176.870 0.148 0.000 0.945 158 L CA -0.055 54.826 54.840 0.067 0.000 0.869 158 L CB 1.532 43.628 42.059 0.062 0.000 1.294 158 L HN 0.504 nan 8.230 nan 0.000 0.405 159 K N 3.119 123.667 120.400 0.246 0.000 2.211 159 K HA 0.969 5.289 4.320 0.000 0.000 0.275 159 K C -0.303 176.428 176.600 0.219 0.000 1.024 159 K CA 0.038 56.440 56.287 0.191 0.000 0.887 159 K CB 1.226 33.836 32.500 0.184 0.000 1.084 159 K HN 0.894 nan 8.250 nan 0.000 0.463 160 A N 3.874 126.755 122.820 0.101 0.000 2.515 160 A HA 0.823 5.143 4.320 0.000 0.000 0.298 160 A C -2.885 174.620 177.584 -0.132 0.000 1.059 160 A CA -1.827 50.196 52.037 -0.023 0.000 0.698 160 A CB 1.856 20.845 19.000 -0.018 0.000 1.289 160 A HN 0.584 nan 8.150 nan 0.000 0.404 161 P HA 0.529 nan 4.420 nan 0.000 0.285 161 P C -0.643 176.578 177.300 -0.131 0.000 1.269 161 P CA -0.445 62.553 63.100 -0.169 0.000 0.844 161 P CB 1.087 32.678 31.700 -0.182 0.000 1.094 162 I N 1.778 122.296 120.570 -0.088 0.000 2.529 162 I HA 0.124 4.294 4.170 0.000 0.000 0.284 162 I C 0.771 176.873 176.117 -0.026 0.000 1.082 162 I CA -0.250 61.026 61.300 -0.040 0.000 1.406 162 I CB 0.151 38.053 38.000 -0.164 0.000 1.405 162 I HN 0.110 nan 8.210 nan 0.000 0.548 163 L N 4.938 126.186 121.223 0.043 0.000 2.352 163 L HA 0.391 4.731 4.340 0.000 0.000 0.269 163 L C 0.593 177.488 176.870 0.042 0.000 1.034 163 L CA -0.735 54.120 54.840 0.026 0.000 0.806 163 L CB 1.572 43.653 42.059 0.037 0.000 1.244 163 L HN 0.658 nan 8.230 nan 0.000 0.447 164 S N -1.378 114.337 115.700 0.025 0.000 2.584 164 S HA -0.087 4.383 4.470 0.000 0.000 0.270 164 S C 0.719 175.350 174.600 0.052 0.000 1.346 164 S CA 0.029 58.244 58.200 0.026 0.000 1.018 164 S CB 1.296 64.505 63.200 0.014 0.000 0.899 164 S HN 0.677 nan 8.310 nan 0.000 0.542 165 D N 1.293 121.723 120.400 0.050 0.000 2.123 165 D HA -0.168 4.473 4.640 0.000 0.000 0.196 165 D C 2.224 178.561 176.300 0.062 0.000 0.992 165 D CA 1.870 55.909 54.000 0.066 0.000 0.833 165 D CB -0.923 39.908 40.800 0.052 0.000 0.954 165 D HN 0.849 nan 8.370 nan 0.000 0.455 166 S N 0.186 115.912 115.700 0.044 0.000 2.368 166 S HA -0.213 4.257 4.470 0.000 0.000 0.224 166 S C 2.397 177.020 174.600 0.039 0.000 1.029 166 S CA 1.834 60.057 58.200 0.038 0.000 0.988 166 S CB -0.855 62.360 63.200 0.025 0.000 0.838 166 S HN 0.620 nan 8.310 nan 0.000 0.462 167 S N 0.861 116.582 115.700 0.035 0.000 2.383 167 S HA -0.129 4.341 4.470 0.000 0.000 0.227 167 S C 2.129 176.756 174.600 0.044 0.000 1.026 167 S CA 0.834 59.051 58.200 0.028 0.000 0.981 167 S CB -1.371 61.842 63.200 0.021 0.000 0.818 167 S HN 0.671 nan 8.310 nan 0.000 0.472 168 c N 2.126 120.771 118.600 0.075 0.000 2.432 168 c HA 0.054 4.624 4.570 0.000 0.000 0.277 168 c C 2.731 176.911 174.090 0.150 0.000 1.249 168 c CA 1.214 57.618 56.329 0.124 0.000 1.725 168 c CB -1.253 41.337 42.510 0.132 0.000 2.028 168 c HN 0.657 nan 8.230 nan 0.000 0.477 169 K N 0.356 120.825 120.400 0.115 0.000 2.211 169 K HA -0.064 4.256 4.320 0.000 0.000 0.203 169 K C 2.199 178.850 176.600 0.085 0.000 1.050 169 K CA 1.530 57.887 56.287 0.117 0.000 0.945 169 K CB -0.125 32.428 32.500 0.088 0.000 0.732 169 K HN 0.457 nan 8.250 nan 0.000 0.451 170 S N 0.840 116.569 115.700 0.047 0.000 2.387 170 S HA -0.075 4.395 4.470 0.000 0.000 0.226 170 S C 2.077 176.656 174.600 -0.035 0.000 1.026 170 S CA 1.031 59.238 58.200 0.011 0.000 0.972 170 S CB -0.033 63.167 63.200 0.001 0.000 0.814 170 S HN 0.407 nan 8.310 nan 0.000 0.477 171 A N 0.199 122.973 122.820 -0.076 0.000 1.969 171 A HA 0.042 4.362 4.320 0.000 0.000 0.218 171 A C 0.313 177.603 177.584 -0.490 0.000 1.169 171 A CA 0.962 52.818 52.037 -0.302 0.000 0.635 171 A CB -0.305 18.480 19.000 -0.358 0.000 0.810 171 A HN 0.543 nan 8.150 nan 0.000 0.445 172 Y N -0.744 119.588 120.300 0.053 0.000 2.662 172 Y HA 0.352 4.903 4.550 0.000 0.000 0.358 172 Y C -2.769 173.193 175.900 0.103 0.000 1.041 172 Y CA -3.084 55.081 58.100 0.109 0.000 1.184 172 Y CB 0.424 38.996 38.460 0.187 0.000 1.114 172 Y HN 0.070 nan 8.280 nan 0.000 0.650 173 P HA 0.045 nan 4.420 nan 0.000 0.260 173 P C 0.956 178.326 177.300 0.118 0.000 1.185 173 P CA 1.387 64.553 63.100 0.111 0.000 0.763 173 P CB 0.577 32.316 31.700 0.065 0.000 0.776 174 G N 3.281 112.141 108.800 0.101 0.000 2.179 174 G HA2 -0.316 3.645 3.960 0.000 0.000 0.257 174 G HA3 -0.316 3.645 3.960 0.000 0.000 0.257 174 G C 0.602 175.553 174.900 0.085 0.000 1.010 174 G CA 0.276 45.422 45.100 0.077 0.000 0.736 174 G HN 0.590 nan 8.290 nan 0.000 0.513 175 Q N -1.275 118.613 119.800 0.147 0.000 2.211 175 Q HA 0.327 4.667 4.340 0.000 0.000 0.242 175 Q C 0.737 176.858 176.000 0.202 0.000 0.825 175 Q CA -0.256 55.636 55.803 0.149 0.000 0.951 175 Q CB 1.079 29.965 28.738 0.246 0.000 1.130 175 Q HN 0.499 nan 8.270 nan 0.000 0.496 176 I N 2.506 123.199 120.570 0.204 0.000 2.342 176 I HA 0.167 4.338 4.170 0.000 0.000 0.291 176 I C 0.844 177.036 176.117 0.125 0.000 1.010 176 I CA 0.129 61.541 61.300 0.188 0.000 1.308 176 I CB 0.766 38.869 38.000 0.172 0.000 1.400 176 I HN 0.075 nan 8.210 nan 0.000 0.488 177 T N 1.286 115.911 114.554 0.118 0.000 2.922 177 T HA 0.298 4.648 4.350 0.000 0.000 0.281 177 T C 1.184 175.933 174.700 0.082 0.000 1.005 177 T CA -0.269 61.879 62.100 0.079 0.000 0.982 177 T CB 1.222 70.127 68.868 0.061 0.000 1.158 177 T HN 0.548 nan 8.240 nan 0.000 0.566 178 S N 0.282 116.014 115.700 0.054 0.000 2.507 178 S HA -0.064 4.407 4.470 0.000 0.000 0.235 178 S C 1.131 175.765 174.600 0.057 0.000 0.988 178 S CA 0.269 58.495 58.200 0.044 0.000 0.944 178 S CB -0.597 62.608 63.200 0.009 0.000 0.762 178 S HN 0.713 nan 8.310 nan 0.000 0.526 179 N N 0.936 119.683 118.700 0.079 0.000 2.268 179 N HA 0.349 5.089 4.740 0.000 0.000 0.204 179 N C -0.356 175.277 175.510 0.205 0.000 1.124 179 N CA 0.284 53.412 53.050 0.130 0.000 0.838 179 N CB 0.175 38.757 38.487 0.157 0.000 0.994 179 N HN 0.530 nan 8.380 nan 0.000 0.489 180 M N 0.204 119.914 119.600 0.184 0.000 2.572 180 M HA 0.481 4.961 4.480 0.000 0.000 0.299 180 M C -1.181 175.252 176.300 0.221 0.000 1.205 180 M CA -1.066 54.330 55.300 0.159 0.000 0.876 180 M CB 2.549 35.224 32.600 0.126 0.000 1.728 180 M HN -0.056 nan 8.290 nan 0.000 0.458 181 F N -1.029 118.972 119.950 0.085 0.000 2.613 181 F HA 0.849 5.377 4.527 0.000 0.000 0.310 181 F C -1.504 174.352 175.800 0.094 0.000 1.085 181 F CA -1.189 56.855 58.000 0.073 0.000 0.945 181 F CB 0.868 39.906 39.000 0.064 0.000 1.298 181 F HN 0.517 nan 8.300 nan 0.000 0.455 182 c N 2.188 120.940 118.600 0.254 0.000 2.365 182 c HA 0.942 5.512 4.570 0.000 0.000 0.349 182 c C 0.011 174.279 174.090 0.298 0.000 1.191 182 c CA -0.067 56.360 56.329 0.163 0.000 2.114 182 c CB 0.698 43.281 42.510 0.122 0.000 2.367 182 c HN 1.071 nan 8.230 nan 0.000 0.530 183 A N 2.233 125.205 122.820 0.253 0.000 2.476 183 A HA 0.630 4.950 4.320 0.000 0.000 0.280 183 A C -1.483 176.147 177.584 0.076 0.000 1.081 183 A CA -0.374 51.742 52.037 0.132 0.000 0.753 183 A CB 0.270 19.279 19.000 0.014 0.000 1.248 183 A HN 0.776 nan 8.150 nan 0.000 0.424 184 Y N 3.113 123.444 120.300 0.052 0.000 2.327 184 Y HA 0.254 4.804 4.550 0.000 0.000 0.336 184 Y C 1.321 177.237 175.900 0.026 0.000 1.035 184 Y CA -0.740 57.381 58.100 0.035 0.000 1.165 184 Y CB 0.941 39.419 38.460 0.030 0.000 1.181 184 Y HN 0.548 nan 8.280 nan 0.000 0.494 185 L N 2.644 123.950 121.223 0.138 0.000 2.191 185 L HA -0.169 4.172 4.340 0.000 0.000 0.212 185 L C 2.281 179.197 176.870 0.077 0.000 1.103 185 L CA 1.935 56.821 54.840 0.077 0.000 0.769 185 L CB -1.599 40.486 42.059 0.045 0.000 0.908 185 L HN 0.965 nan 8.230 nan 0.000 0.438 186 E N 0.175 120.438 120.200 0.105 0.000 2.204 186 E HA 0.179 4.529 4.350 0.000 0.000 0.194 186 E C 1.335 177.967 176.600 0.053 0.000 0.989 186 E CA 0.881 57.320 56.400 0.064 0.000 0.824 186 E CB -0.513 29.217 29.700 0.050 0.000 0.756 186 E HN 0.554 nan 8.360 nan 0.000 0.477 187 G N 0.256 109.106 108.800 0.084 0.000 3.439 187 G HA2 0.053 4.013 3.960 0.000 0.000 0.686 187 G HA3 0.053 4.013 3.960 0.000 0.000 0.686 187 G C -0.148 174.778 174.900 0.043 0.000 1.075 187 G CA -0.179 44.961 45.100 0.067 0.000 0.926 187 G HN 0.795 nan 8.290 nan 0.000 0.485 188 K N 0.501 120.930 120.400 0.048 0.000 6.958 188 K HA 0.001 4.321 4.320 0.000 0.000 0.778 188 K C -0.542 176.158 176.600 0.167 0.000 2.415 188 K CA 1.397 57.736 56.287 0.087 0.000 1.749 188 K CB -0.222 32.303 32.500 0.040 0.000 2.102 188 K HN 1.069 nan 8.250 nan 0.000 0.285 189 D N -0.136 120.340 120.400 0.128 0.000 2.764 189 D HA 0.283 4.923 4.640 0.000 0.000 0.293 189 D C -1.200 175.166 176.300 0.111 0.000 1.287 189 D CA 0.121 54.203 54.000 0.136 0.000 0.768 189 D CB 1.308 42.171 40.800 0.105 0.000 1.288 189 D HN 0.322 nan 8.370 nan 0.000 0.426 190 S N -0.498 115.279 115.700 0.129 0.000 2.646 190 S HA 0.793 5.263 4.470 0.000 0.000 0.276 190 S C -0.034 174.610 174.600 0.073 0.000 1.222 190 S CA -0.526 57.742 58.200 0.112 0.000 1.014 190 S CB 1.595 64.898 63.200 0.172 0.000 0.991 190 S HN 0.671 nan 8.310 nan 0.000 0.533 191 c N 0.308 118.957 118.600 0.082 0.000 3.335 191 c HA 0.546 5.116 4.570 0.000 0.000 0.356 191 c C -1.187 172.985 174.090 0.136 0.000 1.570 191 c CA -0.518 55.860 56.329 0.083 0.000 1.271 191 c CB 1.059 43.600 42.510 0.051 0.000 1.873 191 c HN 1.004 nan 8.230 nan 0.000 0.439 192 Q N 0.786 120.682 119.800 0.160 0.000 2.320 192 Q HA 0.395 4.735 4.340 0.000 0.000 0.311 192 Q C 0.939 177.147 176.000 0.346 0.000 1.083 192 Q CA 2.139 58.085 55.803 0.238 0.000 1.001 192 Q CB 0.014 28.903 28.738 0.251 0.000 1.074 192 Q HN 1.475 nan 8.270 nan 0.000 0.379 193 G N 2.682 111.679 108.800 0.328 0.000 2.201 193 G HA2 -0.194 3.767 3.960 0.000 0.000 0.212 193 G HA3 -0.194 3.767 3.960 0.000 0.000 0.212 193 G C 0.400 175.539 174.900 0.399 0.000 0.994 193 G CA 0.086 45.430 45.100 0.407 0.000 0.644 193 G HN 0.608 nan 8.290 nan 0.000 0.508 194 D N 0.718 121.281 120.400 0.271 0.000 2.392 194 D HA 0.229 4.870 4.640 0.000 0.000 0.206 194 D C 1.335 177.739 176.300 0.173 0.000 1.046 194 D CA 0.531 54.659 54.000 0.213 0.000 0.865 194 D CB 0.268 41.160 40.800 0.153 0.000 0.969 194 D HN 0.289 nan 8.370 nan 0.000 0.509 195 S N -0.438 115.368 115.700 0.176 0.000 2.599 195 S HA 0.234 4.705 4.470 0.000 0.000 0.303 195 S C 1.552 176.178 174.600 0.043 0.000 1.267 195 S CA 1.110 59.404 58.200 0.156 0.000 1.055 195 S CB 0.633 64.009 63.200 0.293 0.000 0.790 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.409 111.222 108.800 0.020 0.000 2.267 196 G HA2 -0.213 3.747 3.960 0.000 0.000 0.257 196 G HA3 -0.213 3.747 3.960 0.000 0.000 0.257 196 G C 0.470 175.406 174.900 0.060 0.000 0.998 196 G CA 0.128 45.223 45.100 -0.009 0.000 0.620 196 G HN 1.162 nan 8.290 nan 0.000 0.529 197 G N 1.084 109.943 108.800 0.099 0.000 2.636 197 G HA2 0.547 4.508 3.960 0.000 0.000 0.246 197 G HA3 0.547 4.508 3.960 0.000 0.000 0.246 197 G C -1.650 173.336 174.900 0.144 0.000 1.216 197 G CA -0.064 45.108 45.100 0.121 0.000 0.854 197 G HN 0.393 nan 8.290 nan 0.000 0.572 198 P HA 0.293 nan 4.420 nan 0.000 0.277 198 P C -0.784 176.589 177.300 0.122 0.000 1.240 198 P CA -0.369 62.831 63.100 0.167 0.000 0.798 198 P CB 1.807 33.677 31.700 0.284 0.000 0.979 199 V N 3.394 123.359 119.914 0.086 0.000 2.340 199 V HA 0.154 4.275 4.120 0.000 0.000 0.277 199 V C 0.139 176.248 176.094 0.025 0.000 1.017 199 V CA -0.640 61.669 62.300 0.015 0.000 0.820 199 V CB 1.711 33.508 31.823 -0.043 0.000 1.028 199 V HN 0.264 nan 8.190 nan 0.000 0.436 200 V N 3.932 123.856 119.914 0.016 0.000 2.394 200 V HA 0.462 4.582 4.120 0.000 0.000 0.282 200 V C -0.064 176.015 176.094 -0.026 0.000 1.031 200 V CA -0.295 61.987 62.300 -0.029 0.000 0.881 200 V CB 1.468 33.263 31.823 -0.047 0.000 0.982 200 V HN 0.945 nan 8.190 nan 0.000 0.451 201 c N 3.393 121.963 118.600 -0.050 0.000 2.396 201 c HA 0.753 5.323 4.570 0.000 0.000 0.321 201 c C 1.056 175.117 174.090 -0.049 0.000 1.233 201 c CA -0.210 56.089 56.329 -0.050 0.000 1.440 201 c CB 0.290 42.752 42.510 -0.080 0.000 2.110 201 c HN 1.294 nan 8.230 nan 0.000 0.473 202 S N 1.130 116.810 115.700 -0.033 0.000 3.581 202 S HA 0.165 4.635 4.470 0.000 0.000 0.354 202 S C 1.433 176.013 174.600 -0.033 0.000 1.059 202 S CA 1.461 59.644 58.200 -0.029 0.000 1.060 202 S CB -1.647 nan 63.200 nan 0.000 0.908 202 S HN 2.908 nan 8.310 nan 0.000 0.475 203 G N -1.309 107.469 108.800 -0.036 0.000 2.155 203 G HA2 -0.239 3.722 3.960 0.000 0.000 0.257 203 G HA3 -0.239 3.722 3.960 0.000 0.000 0.257 203 G C 0.126 174.970 174.900 -0.093 0.000 0.983 203 G CA 1.174 46.242 45.100 -0.055 0.000 0.676 203 G HN 1.055 nan 8.290 nan 0.000 0.528 210 Q N 2.423 122.239 119.800 0.028 0.000 2.392 210 Q HA 0.512 4.852 4.340 0.000 0.000 0.219 210 Q C 0.586 176.734 176.000 0.247 0.000 0.895 210 Q CA 0.835 56.669 55.803 0.052 0.000 0.929 210 Q CB 1.792 30.478 28.738 -0.087 0.000 1.077 210 Q HN 0.779 nan 8.270 nan 0.000 0.532 211 G N 0.106 109.081 108.800 0.291 0.000 2.695 211 G HA2 0.669 4.629 3.960 0.000 0.000 0.290 211 G HA3 0.669 4.629 3.960 0.000 0.000 0.290 211 G C -1.396 173.650 174.900 0.242 0.000 1.410 211 G CA -0.594 44.750 45.100 0.407 0.000 0.844 211 G HN 0.014 nan 8.290 nan 0.000 0.478 212 I N 0.819 121.530 120.570 0.234 0.000 2.466 212 I HA 0.252 4.423 4.170 0.000 0.000 0.289 212 I C 0.036 176.296 176.117 0.239 0.000 1.026 212 I CA -1.038 60.377 61.300 0.192 0.000 1.078 212 I CB 2.251 40.320 38.000 0.115 0.000 1.249 212 I HN 0.136 nan 8.210 nan 0.000 0.429 213 V N 5.189 125.263 119.914 0.266 0.000 2.557 213 V HA -0.046 4.075 4.120 0.000 0.000 0.301 213 V C 0.838 176.953 176.094 0.036 0.000 1.026 213 V CA 0.874 63.267 62.300 0.155 0.000 1.137 213 V CB 0.825 32.758 31.823 0.185 0.000 0.917 213 V HN 0.990 nan 8.190 nan 0.000 0.484 214 S N 4.875 120.486 115.700 -0.149 0.000 3.597 214 S HA 0.362 4.833 4.470 0.000 0.000 0.206 214 S C -0.066 174.617 174.600 0.137 0.000 0.948 214 S CA 0.060 58.330 58.200 0.117 0.000 0.863 214 S CB 0.556 63.838 63.200 0.136 0.000 1.015 214 S HN 0.876 nan 8.310 nan 0.000 0.616 215 W N 0.304 121.435 121.300 -0.283 0.000 2.940 215 W HA 0.678 5.338 4.660 0.000 0.000 0.394 215 W C -0.382 175.957 176.519 -0.300 0.000 1.155 215 W CA -0.439 56.748 57.345 -0.264 0.000 1.165 215 W CB 0.329 29.634 29.460 -0.258 0.000 1.492 215 W HN 0.708 nan 8.180 nan 0.000 0.593 216 G N 0.208 108.992 108.800 -0.026 0.000 2.328 216 G HA2 0.416 4.376 3.960 0.000 0.000 0.295 216 G HA3 0.416 4.376 3.960 0.000 0.000 0.295 216 G C -1.810 173.203 174.900 0.188 0.000 1.413 216 G CA -0.672 44.309 45.100 -0.197 0.000 0.817 216 G HN 0.524 nan 8.290 nan 0.000 0.546 220 c N 1.011 119.644 118.600 0.055 0.000 3.359 220 c HA 0.814 5.384 4.570 0.000 0.000 0.194 220 c C -0.422 173.695 174.090 0.046 0.000 1.659 220 c CA -0.665 55.693 56.329 0.048 0.000 1.338 220 c CB -0.894 41.640 42.510 0.041 0.000 2.109 220 c HN 0.612 nan 8.230 nan 0.000 0.518 221 Q N 0.191 120.018 119.800 0.046 0.000 2.920 221 Q HA 0.568 4.909 4.340 0.000 0.000 0.255 221 Q C -0.720 175.297 176.000 0.028 0.000 0.976 221 Q CA -0.056 55.767 55.803 0.033 0.000 0.862 221 Q CB 1.275 30.033 28.738 0.032 0.000 1.952 221 Q HN 0.585 nan 8.270 nan 0.000 0.489 222 K N 0.318 120.729 120.400 0.017 0.000 0.000 222 K HA 0.728 5.049 4.320 0.000 0.000 0.000 222 K C -0.971 nan 176.600 nan 0.000 0.000 222 K CA 0.046 56.340 56.287 0.013 0.000 0.000 222 K CB 0.103 nan 32.500 nan 0.000 0.000 222 K HN 0.595 nan 8.250 nan 0.000 0.000 223 N N -0.277 118.415 118.700 -0.013 0.000 0.000 223 N HA 0.069 4.809 4.740 0.000 0.000 0.000 223 N C -1.343 174.091 175.510 -0.125 0.000 0.000 223 N CA -0.330 52.687 53.050 -0.055 0.000 0.000 223 N CB 0.873 39.323 38.487 -0.062 0.000 0.000 223 N HN 0.438 nan 8.380 nan 0.000 0.000 224 K N 1.622 121.973 120.400 -0.082 0.000 2.827 224 K HA 0.356 4.676 4.320 0.000 0.000 0.186 224 K C -2.673 173.958 176.600 0.052 0.000 1.093 224 K CA -1.076 55.144 56.287 -0.111 0.000 0.993 224 K CB 2.314 34.782 32.500 -0.052 0.000 1.199 224 K HN 0.081 nan 8.250 nan 0.000 0.598 225 P HA 0.091 nan 4.420 nan 0.000 0.274 225 P C 0.400 177.746 177.300 0.077 0.000 1.246 225 P CA -0.184 62.976 63.100 0.101 0.000 0.795 225 P CB 0.878 32.630 31.700 0.088 0.000 1.006 226 G N -0.099 108.710 108.800 0.014 0.000 2.483 226 G HA2 0.414 4.374 3.960 0.000 0.000 0.248 226 G HA3 0.414 4.374 3.960 0.000 0.000 0.248 226 G C -0.490 174.108 174.900 -0.503 0.000 1.248 226 G CA -0.416 44.532 45.100 -0.255 0.000 0.838 226 G HN 0.339 nan 8.290 nan 0.000 0.566 227 V N 1.620 120.911 119.914 -1.039 0.000 2.472 227 V HA 0.484 4.604 4.120 0.000 0.000 0.290 227 V C -0.848 174.479 176.094 -1.277 0.000 1.037 227 V CA -0.582 61.039 62.300 -1.132 0.000 0.908 227 V CB 0.882 31.621 31.823 -1.808 0.000 0.985 227 V HN 0.625 nan 8.190 nan 0.000 0.454 228 Y N 0.502 120.382 120.300 -0.700 0.000 2.499 228 Y HA 0.486 5.036 4.550 0.001 0.000 0.347 228 Y C 0.683 176.295 175.900 -0.480 0.000 0.987 228 Y CA -0.882 56.818 58.100 -0.668 0.000 1.044 228 Y CB 1.904 39.693 38.460 -1.118 0.000 1.245 228 Y HN 0.520 nan 8.280 nan 0.000 0.461 229 T N 2.457 116.994 114.554 -0.028 0.000 2.814 229 T HA 0.084 4.435 4.350 0.000 0.000 0.297 229 T C 0.007 174.880 174.700 0.288 0.000 0.956 229 T CA -0.555 61.620 62.100 0.125 0.000 1.123 229 T CB 0.154 69.083 68.868 0.101 0.000 0.902 229 T HN 0.375 nan 8.240 nan 0.000 0.528 230 K N 4.055 124.705 120.400 0.416 0.000 2.167 230 K HA 0.175 4.495 4.320 0.000 0.000 0.275 230 K C 1.094 177.945 176.600 0.419 0.000 1.103 230 K CA -0.312 56.284 56.287 0.515 0.000 0.963 230 K CB -0.158 32.572 32.500 0.383 0.000 1.243 230 K HN 0.385 nan 8.250 nan 0.000 0.407 231 V N 3.492 123.638 119.914 0.387 0.000 2.392 231 V HA -0.368 3.752 4.120 0.000 0.000 0.249 231 V C 2.352 178.598 176.094 0.255 0.000 1.059 231 V CA 1.982 64.490 62.300 0.347 0.000 1.051 231 V CB -0.978 30.987 31.823 0.236 0.000 0.658 231 V HN 1.020 nan 8.190 nan 0.000 0.455 232 c N 0.449 119.130 118.600 0.136 0.000 2.409 232 c HA -0.111 4.460 4.570 0.000 0.000 0.284 232 c C 2.191 176.285 174.090 0.006 0.000 1.354 232 c CA 0.820 57.182 56.329 0.054 0.000 1.787 232 c CB -1.720 40.791 42.510 0.000 0.000 1.900 232 c HN 0.579 nan 8.230 nan 0.000 0.520 233 N N -0.253 118.406 118.700 -0.068 0.000 2.467 233 N HA 0.083 4.823 4.740 0.000 0.000 0.184 233 N C 0.595 175.831 175.510 -0.458 0.000 1.106 233 N CA 0.813 53.681 53.050 -0.304 0.000 0.892 233 N CB -0.306 37.871 38.487 -0.517 0.000 0.969 233 N HN 0.767 nan 8.380 nan 0.000 0.454 234 Y N -1.399 118.963 120.300 0.105 0.000 2.500 234 Y HA 0.270 4.820 4.550 0.000 0.000 0.246 234 Y C 1.753 177.795 175.900 0.237 0.000 1.146 234 Y CA -0.297 57.918 58.100 0.191 0.000 1.230 234 Y CB 0.189 38.773 38.460 0.208 0.000 1.214 234 Y HN -0.209 nan 8.280 nan 0.000 0.526 235 V N 0.093 120.149 119.914 0.237 0.000 2.282 235 V HA -0.364 3.756 4.120 0.000 0.000 0.249 235 V C 2.588 178.765 176.094 0.139 0.000 1.057 235 V CA 2.567 64.964 62.300 0.161 0.000 1.032 235 V CB -1.127 30.747 31.823 0.085 0.000 0.645 235 V HN 0.610 nan 8.190 nan 0.000 0.447 236 S N -1.285 114.498 115.700 0.139 0.000 2.356 236 S HA -0.330 4.140 4.470 0.000 0.000 0.223 236 S C 1.721 176.412 174.600 0.153 0.000 1.032 236 S CA 1.977 60.244 58.200 0.111 0.000 1.005 236 S CB -0.811 62.450 63.200 0.101 0.000 0.867 236 S HN 0.698 nan 8.310 nan 0.000 0.449 237 W N 1.762 123.105 121.300 0.072 0.000 2.358 237 W HA -0.080 4.580 4.660 0.000 0.000 0.303 237 W C 1.707 178.239 176.519 0.023 0.000 1.208 237 W CA 1.500 58.893 57.345 0.079 0.000 1.274 237 W CB -0.257 29.328 29.460 0.209 0.000 1.138 237 W HN 0.337 nan 8.180 nan 0.000 0.515 238 I N 0.825 121.463 120.570 0.114 0.000 2.113 238 I HA -0.351 3.819 4.170 0.000 0.000 0.238 238 I C 2.481 178.391 176.117 -0.344 0.000 1.070 238 I CA 1.836 63.015 61.300 -0.202 0.000 1.332 238 I CB -0.706 37.319 38.000 0.043 0.000 1.044 238 I HN -0.102 nan 8.210 nan 0.000 0.402 239 K N 0.095 120.384 120.400 -0.185 0.000 2.063 239 K HA -0.276 4.044 4.320 0.000 0.000 0.208 239 K C 2.188 178.636 176.600 -0.254 0.000 1.048 239 K CA 1.606 57.772 56.287 -0.202 0.000 0.928 239 K CB -0.202 32.237 32.500 -0.102 0.000 0.713 239 K HN 0.172 nan 8.250 nan 0.000 0.442 240 Q N 0.527 120.189 119.800 -0.231 0.000 2.083 240 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 240 Q C 1.774 177.571 176.000 -0.338 0.000 0.969 240 Q CA 1.878 57.548 55.803 -0.221 0.000 0.838 240 Q CB -0.182 28.474 28.738 -0.137 0.000 0.900 240 Q HN 0.184 nan 8.270 nan 0.000 0.436 241 T N 0.656 114.880 114.554 -0.551 0.000 2.821 241 T HA -0.050 4.300 4.350 0.000 0.000 0.267 241 T C 1.726 176.021 174.700 -0.674 0.000 1.046 241 T CA 1.244 62.949 62.100 -0.657 0.000 1.139 241 T CB -0.194 68.013 68.868 -1.103 0.000 0.871 241 T HN 0.243 nan 8.240 nan 0.000 0.454 242 I N 1.323 121.374 120.570 -0.864 0.000 2.179 242 I HA -0.197 3.974 4.170 0.000 0.000 0.242 242 I C 2.859 178.648 176.117 -0.547 0.000 1.088 242 I CA 1.220 61.794 61.300 -1.210 0.000 1.357 242 I CB -0.400 36.944 38.000 -1.093 0.000 1.051 242 I HN 0.201 nan 8.210 nan 0.000 0.409 243 A N 0.115 122.725 122.820 -0.349 0.000 2.067 243 A HA -0.126 4.194 4.320 0.000 0.000 0.219 243 A C 2.012 179.539 177.584 -0.096 0.000 1.158 243 A CA 1.652 53.588 52.037 -0.167 0.000 0.661 243 A CB -0.455 18.463 19.000 -0.138 0.000 0.801 243 A HN 0.515 nan 8.150 nan 0.000 0.452 244 S N -0.770 114.858 115.700 -0.120 0.000 2.561 244 S HA 0.343 4.813 4.470 0.000 0.000 0.245 244 S C 0.089 174.685 174.600 -0.005 0.000 1.001 244 S CA -0.771 57.395 58.200 -0.056 0.000 1.002 244 S CB -0.213 62.946 63.200 -0.069 0.000 0.805 244 S HN 0.461 nan 8.310 nan 0.000 0.458 245 N N 0.000 118.734 118.700 0.057 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.160 53.050 0.184 0.000 0.885 245 N CB 0.000 38.660 38.487 0.289 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667