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 2wph_1_S DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDAKPG QFPWQVVLNG KXVDAFcGGS IVNEKWIVTA AHcVEVKITV DATA SEQUENCE AXXGEHNIEE TEHTEQKRNV IRIIPHHNFN AATYNHDIAL LELDEPLVLN DATA SEQUENCE SYVTPICIAD YTNIFLKFGS GYVSGWGRVF XHKGRSALVL QYLRVPLVDR DATA SEQUENCE ATcLRSTKFT ITNNMFcAFH EGRDScQGDS GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcMKGKY GIYTKVSRYV NWIKEKTKLT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.015 176.094 -0.131 0.000 1.182 16 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 16 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 17 V N 3.633 123.477 119.914 -0.116 0.000 2.439 17 V HA 0.718 4.851 4.120 0.023 0.000 0.282 17 V C 1.263 177.262 176.094 -0.158 0.000 1.039 17 V CA 0.947 63.139 62.300 -0.180 0.000 0.913 17 V CB 1.130 32.895 31.823 -0.096 0.000 0.983 17 V HN 1.584 nan 8.190 nan 0.000 0.460 18 G N 3.674 112.345 108.800 -0.214 0.000 2.153 18 G HA2 -0.159 3.814 3.960 0.023 0.000 0.252 18 G HA3 -0.159 3.814 3.960 0.023 0.000 0.252 18 G C 0.491 175.287 174.900 -0.174 0.000 0.994 18 G CA 0.238 45.236 45.100 -0.171 0.000 0.698 18 G HN 1.272 nan 8.290 nan 0.000 0.521 19 G N -1.102 107.584 108.800 -0.190 0.000 2.641 19 G HA2 0.711 4.684 3.960 0.023 0.000 0.239 19 G HA3 0.711 4.684 3.960 0.023 0.000 0.239 19 G C -0.247 174.505 174.900 -0.247 0.000 1.402 19 G CA -0.123 44.838 45.100 -0.231 0.000 1.046 19 G HN 0.464 nan 8.290 nan 0.000 0.565 20 E N -0.889 119.106 120.200 -0.342 0.000 2.416 20 E HA 0.279 4.643 4.350 0.023 0.000 0.273 20 E C -1.528 175.024 176.600 -0.080 0.000 0.935 20 E CA -0.830 55.434 56.400 -0.227 0.000 0.784 20 E CB 1.931 31.465 29.700 -0.276 0.000 1.301 20 E HN 0.275 nan 8.360 nan 0.000 0.454 21 D N 1.130 121.559 120.400 0.047 0.000 2.389 21 D HA 0.265 4.919 4.640 0.023 0.000 0.247 21 D C -0.328 176.175 176.300 0.337 0.000 1.128 21 D CA 0.098 54.174 54.000 0.127 0.000 0.884 21 D CB 0.994 41.861 40.800 0.112 0.000 1.194 21 D HN 0.454 nan 8.370 nan 0.000 0.441 22 A N 2.923 125.953 122.820 0.350 0.000 2.313 22 A HA 0.286 4.620 4.320 0.023 0.000 0.261 22 A C 0.439 178.210 177.584 0.311 0.000 1.090 22 A CA -0.365 51.892 52.037 0.367 0.000 0.807 22 A CB 0.473 19.681 19.000 0.348 0.000 1.055 22 A HN 0.458 nan 8.150 nan 0.000 0.492 23 K N 0.821 121.276 120.400 0.091 0.000 2.098 23 K HA 0.413 4.747 4.320 0.023 0.000 0.261 23 K C -2.663 173.851 176.600 -0.143 0.000 0.987 23 K CA -1.636 54.646 56.287 -0.009 0.000 0.916 23 K CB 0.510 32.956 32.500 -0.089 0.000 1.039 23 K HN 0.367 nan 8.250 nan 0.000 0.455 24 P HA -0.055 nan 4.420 nan 0.000 0.265 24 P C 0.438 177.680 177.300 -0.098 0.000 1.193 24 P CA 0.849 63.733 63.100 -0.361 0.000 0.765 24 P CB 0.470 31.977 31.700 -0.322 0.000 0.823 25 G N 2.281 111.079 108.800 -0.004 0.000 2.168 25 G HA2 -0.360 3.613 3.960 0.023 0.000 0.263 25 G HA3 -0.360 3.613 3.960 0.023 0.000 0.263 25 G C 1.057 175.721 174.900 -0.393 0.000 0.977 25 G CA 0.549 45.528 45.100 -0.201 0.000 0.659 25 G HN 0.585 nan 8.290 nan 0.000 0.533 26 Q N -1.070 118.466 119.800 -0.441 0.000 2.172 26 Q HA 0.217 4.571 4.340 0.023 0.000 0.200 26 Q C 0.325 175.545 176.000 -1.299 0.000 0.964 26 Q CA 0.803 56.113 55.803 -0.822 0.000 0.855 26 Q CB 0.031 28.221 28.738 -0.912 0.000 0.918 26 Q HN 0.601 nan 8.270 nan 0.000 0.444 27 F N 0.386 119.942 119.950 -0.655 0.000 2.622 27 F HA 0.322 4.863 4.527 0.023 0.000 0.338 27 F C -1.875 173.234 175.800 -1.151 0.000 1.334 27 F CA -1.875 55.426 58.000 -1.164 0.000 1.179 27 F CB 1.618 40.225 39.000 -0.656 0.000 1.471 27 F HN 0.043 nan 8.300 nan 0.000 0.576 28 P HA -0.122 nan 4.420 nan 0.000 0.234 28 P C 0.754 177.913 177.300 -0.236 0.000 1.167 28 P CA 1.003 63.825 63.100 -0.463 0.000 0.763 28 P CB -0.180 31.329 31.700 -0.318 0.000 0.835 29 W N -0.611 120.750 121.300 0.101 0.000 3.077 29 W HA 0.348 5.021 4.660 0.021 0.000 0.266 29 W C 0.730 177.329 176.519 0.133 0.000 1.300 29 W CA -0.481 56.925 57.345 0.101 0.000 1.586 29 W CB -1.389 28.120 29.460 0.081 0.000 1.103 29 W HN -0.140 nan 8.180 nan 0.000 0.652 30 Q N 2.899 122.718 119.800 0.032 0.000 2.313 30 Q HA 0.336 4.690 4.340 0.023 0.000 0.266 30 Q C -0.208 175.938 176.000 0.244 0.000 0.989 30 Q CA -0.206 55.703 55.803 0.177 0.000 0.890 30 Q CB 1.119 29.897 28.738 0.067 0.000 1.200 30 Q HN 0.228 nan 8.270 nan 0.000 0.396 31 V N 1.642 121.710 119.914 0.258 0.000 3.074 31 V HA 0.859 4.993 4.120 0.023 0.000 0.314 31 V C -1.093 175.120 176.094 0.199 0.000 1.117 31 V CA -1.027 61.391 62.300 0.197 0.000 1.014 31 V CB 1.926 33.812 31.823 0.104 0.000 1.057 31 V HN 0.586 nan 8.190 nan 0.000 0.438 32 V N 3.160 123.066 119.914 -0.014 0.000 2.628 32 V HA 0.629 4.763 4.120 0.023 0.000 0.306 32 V C -0.621 175.359 176.094 -0.190 0.000 1.045 32 V CA -0.688 61.511 62.300 -0.168 0.000 0.905 32 V CB 1.708 33.164 31.823 -0.612 0.000 0.997 32 V HN 0.882 nan 8.190 nan 0.000 0.436 33 L N 5.957 127.014 121.223 -0.277 0.000 2.307 33 L HA 0.611 4.964 4.340 0.023 0.000 0.284 33 L C -0.349 176.403 176.870 -0.196 0.000 1.023 33 L CA -0.434 54.230 54.840 -0.294 0.000 0.810 33 L CB 1.625 43.360 42.059 -0.540 0.000 1.231 33 L HN 0.671 nan 8.230 nan 0.000 0.423 34 N N 1.200 119.946 118.700 0.077 0.000 2.269 34 N HA 0.796 5.550 4.740 0.023 0.000 0.304 34 N C -0.112 175.580 175.510 0.303 0.000 1.072 34 N CA -0.501 52.673 53.050 0.208 0.000 0.802 34 N CB 2.647 41.163 38.487 0.048 0.000 1.348 34 N HN 0.774 nan 8.380 nan 0.000 0.484 35 G N 0.277 109.216 108.800 0.231 0.000 2.791 35 G HA2 0.146 4.120 3.960 0.023 0.000 0.158 35 G HA3 0.146 4.120 3.960 0.023 0.000 0.158 35 G C -1.132 173.732 174.900 -0.059 0.000 1.193 35 G CA -0.437 44.686 45.100 0.038 0.000 1.032 35 G HN 0.464 nan 8.290 nan 0.000 0.557 39 D N 2.849 123.307 120.400 0.097 0.000 2.304 39 D HA 0.626 5.279 4.640 0.023 0.000 0.247 39 D C 0.766 177.141 176.300 0.126 0.000 1.089 39 D CA 1.051 55.111 54.000 0.099 0.000 0.910 39 D CB 1.491 42.306 40.800 0.025 0.000 1.199 39 D HN 1.519 nan 8.370 nan 0.000 0.426 40 A N 3.145 126.000 122.820 0.058 0.000 2.511 40 A HA -0.232 4.102 4.320 0.023 0.000 0.297 40 A C 0.792 178.406 177.584 0.050 0.000 1.476 40 A CA 1.398 53.411 52.037 -0.039 0.000 0.757 40 A CB -2.316 16.627 19.000 -0.095 0.000 1.072 40 A HN 0.653 nan 8.150 nan 0.000 0.413 41 F N -2.469 117.483 119.950 0.004 0.000 2.664 41 F HA 0.530 5.074 4.527 0.028 0.000 0.296 41 F C 0.755 176.584 175.800 0.047 0.000 1.125 41 F CA -0.176 57.842 58.000 0.029 0.000 1.444 41 F CB -0.164 38.849 39.000 0.021 0.000 1.114 41 F HN 0.390 nan 8.300 nan 0.000 0.576 42 c N -0.173 118.051 118.600 -0.626 0.000 3.306 42 c HA 0.767 5.350 4.570 0.023 0.000 0.335 42 c C 0.564 174.491 174.090 -0.272 0.000 1.382 42 c CA -0.542 55.544 56.329 -0.406 0.000 1.254 42 c CB 1.216 43.399 42.510 -0.545 0.000 1.555 42 c HN 0.633 nan 8.230 nan 0.000 0.463 43 G N -0.443 108.298 108.800 -0.099 0.000 2.820 43 G HA2 0.865 4.839 3.960 0.023 0.000 0.291 43 G HA3 0.865 4.839 3.960 0.023 0.000 0.291 43 G C -0.481 174.421 174.900 0.004 0.000 1.323 43 G CA 0.089 45.203 45.100 0.024 0.000 1.055 43 G HN 1.438 nan 8.290 nan 0.000 0.520 44 G N -1.715 107.136 108.800 0.085 0.000 2.550 44 G HA2 0.558 4.532 3.960 0.023 0.000 0.293 44 G HA3 0.558 4.532 3.960 0.023 0.000 0.293 44 G C -1.345 173.659 174.900 0.174 0.000 1.402 44 G CA -0.264 44.896 45.100 0.100 0.000 0.784 44 G HN 0.929 nan 8.290 nan 0.000 0.482 45 S N -0.690 115.124 115.700 0.189 0.000 2.548 45 S HA 0.561 5.045 4.470 0.023 0.000 0.286 45 S C -0.270 174.462 174.600 0.219 0.000 1.098 45 S CA -0.510 57.842 58.200 0.254 0.000 0.930 45 S CB 1.644 64.997 63.200 0.256 0.000 1.070 45 S HN 0.573 nan 8.310 nan 0.000 0.480 46 I N 2.722 123.442 120.570 0.250 0.000 2.452 46 I HA 0.071 4.255 4.170 0.023 0.000 0.287 46 I C 0.930 177.155 176.117 0.180 0.000 1.079 46 I CA -0.078 61.344 61.300 0.203 0.000 1.387 46 I CB 0.692 38.813 38.000 0.202 0.000 1.404 46 I HN 0.464 nan 8.210 nan 0.000 0.522 47 V N 6.023 126.041 119.914 0.174 0.000 2.426 47 V HA -0.033 4.101 4.120 0.023 0.000 0.242 47 V C 0.441 176.614 176.094 0.131 0.000 1.036 47 V CA 1.370 63.755 62.300 0.141 0.000 1.044 47 V CB -0.562 31.350 31.823 0.149 0.000 0.688 47 V HN 1.015 nan 8.190 nan 0.000 0.462 48 N N -1.489 117.314 118.700 0.172 0.000 3.449 48 N HA 0.155 4.909 4.740 0.023 0.000 0.312 48 N C 0.035 175.630 175.510 0.142 0.000 1.582 48 N CA -0.527 52.611 53.050 0.146 0.000 0.850 48 N CB 0.454 39.032 38.487 0.151 0.000 1.822 48 N HN -0.133 nan 8.380 nan 0.000 0.577 49 E N -0.675 119.592 120.200 0.111 0.000 2.338 49 E HA 0.052 4.415 4.350 0.023 0.000 0.197 49 E C 0.429 177.053 176.600 0.040 0.000 1.007 49 E CA 0.941 57.384 56.400 0.073 0.000 0.849 49 E CB 0.043 29.776 29.700 0.054 0.000 0.774 49 E HN 0.349 nan 8.360 nan 0.000 0.506 50 K N -1.207 119.227 120.400 0.057 0.000 2.402 50 K HA 0.140 4.474 4.320 0.023 0.000 0.204 50 K C -0.791 175.604 176.600 -0.341 0.000 1.056 50 K CA 0.070 56.280 56.287 -0.127 0.000 1.069 50 K CB 0.685 33.104 32.500 -0.134 0.000 0.888 50 K HN 0.057 nan 8.250 nan 0.000 0.546 51 W N 0.848 122.156 121.300 0.014 0.000 2.998 51 W HA 0.443 5.114 4.660 0.019 0.000 0.335 51 W C -0.478 176.059 176.519 0.029 0.000 1.110 51 W CA -0.654 56.697 57.345 0.010 0.000 1.230 51 W CB 1.109 30.562 29.460 -0.012 0.000 1.405 51 W HN -0.294 nan 8.180 nan 0.000 0.493 52 I N 3.457 124.184 120.570 0.263 0.000 2.530 52 I HA 0.442 4.626 4.170 0.023 0.000 0.297 52 I C -0.575 175.671 176.117 0.215 0.000 1.011 52 I CA -1.208 60.209 61.300 0.193 0.000 1.107 52 I CB 1.328 39.397 38.000 0.116 0.000 1.285 52 I HN 0.148 nan 8.210 nan 0.000 0.436 53 V N 5.733 125.757 119.914 0.183 0.000 2.513 53 V HA 0.750 4.884 4.120 0.023 0.000 0.299 53 V C -0.151 176.024 176.094 0.134 0.000 1.035 53 V CA 0.219 62.623 62.300 0.174 0.000 0.889 53 V CB 1.946 33.875 31.823 0.177 0.000 0.988 53 V HN 1.020 nan 8.190 nan 0.000 0.440 54 T N 4.283 118.901 114.554 0.106 0.000 2.618 54 T HA 0.759 5.122 4.350 0.023 0.000 0.293 54 T C -0.723 173.967 174.700 -0.016 0.000 1.093 54 T CA 0.095 62.217 62.100 0.037 0.000 1.061 54 T CB 1.596 70.466 68.868 0.003 0.000 1.498 54 T HN 1.227 nan 8.240 nan 0.000 0.494 55 A N 0.537 123.290 122.820 -0.113 0.000 2.309 55 A HA 0.714 5.048 4.320 0.023 0.000 0.298 55 A C 1.434 178.837 177.584 -0.301 0.000 1.165 55 A CA 0.229 52.138 52.037 -0.214 0.000 0.821 55 A CB 0.328 19.130 19.000 -0.331 0.000 1.102 55 A HN 1.159 nan 8.150 nan 0.000 0.500 56 A N 1.352 123.915 122.820 -0.428 0.000 1.972 56 A HA -0.171 4.163 4.320 0.023 0.000 0.219 56 A C 1.775 179.038 177.584 -0.535 0.000 1.169 56 A CA 1.791 53.451 52.037 -0.629 0.000 0.635 56 A CB -1.020 17.197 19.000 -1.306 0.000 0.810 56 A HN 1.099 nan 8.150 nan 0.000 0.446 57 H N -2.043 116.791 119.070 -0.394 0.000 2.545 57 H HA -0.060 4.508 4.556 0.020 0.000 0.282 57 H C 1.553 176.932 175.328 0.085 0.000 1.020 57 H CA 1.316 57.373 56.048 0.014 0.000 1.243 57 H CB -0.534 29.342 29.762 0.189 0.000 1.377 57 H HN 0.431 nan 8.280 nan 0.000 0.581 58 c N 1.471 119.955 118.600 -0.192 0.000 2.514 58 c HA 0.107 4.691 4.570 0.023 0.000 0.271 58 c C 1.633 175.847 174.090 0.207 0.000 1.399 58 c CA 0.345 56.713 56.329 0.064 0.000 1.765 58 c CB -0.431 42.059 42.510 -0.034 0.000 1.893 58 c HN 0.605 nan 8.230 nan 0.000 0.531 59 V N -0.654 119.315 119.914 0.092 0.000 2.454 59 V HA 0.260 4.394 4.120 0.023 0.000 0.255 59 V C 0.996 177.146 176.094 0.094 0.000 1.009 59 V CA -0.409 61.957 62.300 0.110 0.000 1.149 59 V CB -0.783 31.101 31.823 0.102 0.000 1.418 59 V HN 0.586 nan 8.190 nan 0.000 0.567 60 E N 2.500 122.760 120.200 0.099 0.000 2.037 60 E HA -0.135 4.228 4.350 0.023 0.000 0.214 60 E C 0.859 177.506 176.600 0.079 0.000 1.041 60 E CA 1.912 58.373 56.400 0.101 0.000 0.872 60 E CB -0.796 28.946 29.700 0.070 0.000 0.785 60 E HN 1.768 nan 8.360 nan 0.000 0.476 61 V N -1.756 118.160 119.914 0.003 0.000 3.518 61 V HA -0.201 3.933 4.120 0.023 0.000 0.504 61 V C -0.249 175.844 176.094 -0.002 0.000 0.682 61 V CA 0.461 62.753 62.300 -0.014 0.000 2.054 61 V CB -0.688 31.104 31.823 -0.051 0.000 2.484 61 V HN 0.702 nan 8.190 nan 0.000 0.508 62 K N 2.681 123.077 120.400 -0.007 0.000 2.322 62 K HA 0.721 5.055 4.320 0.023 0.000 0.283 62 K C -0.432 176.182 176.600 0.022 0.000 1.042 62 K CA -0.448 55.843 56.287 0.006 0.000 0.958 62 K CB 0.670 33.169 32.500 -0.001 0.000 0.984 62 K HN 0.670 nan 8.250 nan 0.000 0.473 63 I N 2.938 123.537 120.570 0.048 0.000 2.608 63 I HA 0.256 4.440 4.170 0.023 0.000 0.295 63 I C 0.006 176.159 176.117 0.059 0.000 1.049 63 I CA -0.767 60.591 61.300 0.096 0.000 1.063 63 I CB 2.487 40.571 38.000 0.139 0.000 1.248 63 I HN 0.710 nan 8.210 nan 0.000 0.424 64 T N 3.637 118.231 114.554 0.067 0.000 2.678 64 T HA 0.737 5.101 4.350 0.023 0.000 0.260 64 T C -1.035 173.669 174.700 0.007 0.000 0.932 64 T CA -0.536 61.577 62.100 0.021 0.000 1.043 64 T CB 2.190 71.063 68.868 0.007 0.000 1.413 64 T HN 0.310 nan 8.240 nan 0.000 0.568 65 V N 0.545 120.419 119.914 -0.067 0.000 2.818 65 V HA 0.606 4.740 4.120 0.023 0.000 0.283 65 V C -0.311 175.762 176.094 -0.036 0.000 1.366 65 V CA -1.131 61.126 62.300 -0.071 0.000 0.934 65 V CB 1.034 32.778 31.823 -0.133 0.000 1.100 65 V HN 1.131 nan 8.190 nan 0.000 0.447 70 E N 0.330 120.616 120.200 0.143 0.000 2.277 70 E HA 0.623 4.987 4.350 0.023 0.000 0.274 70 E C 0.636 177.502 176.600 0.444 0.000 1.022 70 E CA -0.618 55.868 56.400 0.144 0.000 0.853 70 E CB 0.856 30.487 29.700 -0.116 0.000 1.086 70 E HN 0.231 nan 8.360 nan 0.000 0.397 71 H N 3.012 122.248 119.070 0.277 0.000 1.920 71 H HA 0.201 4.771 4.556 0.023 0.000 0.186 71 H C -0.464 175.113 175.328 0.414 0.000 0.924 71 H CA -0.212 56.049 56.048 0.356 0.000 1.039 71 H CB 0.739 30.596 29.762 0.159 0.000 1.126 71 H HN 0.469 nan 8.280 nan 0.000 0.379 72 N N 1.522 120.324 118.700 0.170 0.000 2.446 72 N HA 0.095 4.849 4.740 0.023 0.000 0.265 72 N C 0.505 176.026 175.510 0.018 0.000 0.975 72 N CA -0.184 52.918 53.050 0.086 0.000 0.928 72 N CB 1.249 39.788 38.487 0.087 0.000 1.160 72 N HN 0.216 nan 8.380 nan 0.000 0.495 73 I N 2.987 123.533 120.570 -0.040 0.000 2.700 73 I HA -0.174 4.010 4.170 0.023 0.000 0.261 73 I C 1.988 178.045 176.117 -0.099 0.000 1.219 73 I CA 1.121 62.314 61.300 -0.178 0.000 1.463 73 I CB -0.300 37.522 38.000 -0.296 0.000 1.092 73 I HN 0.743 nan 8.210 nan 0.000 0.452 74 E N -0.390 119.785 120.200 -0.043 0.000 2.481 74 E HA 0.127 4.491 4.350 0.023 0.000 0.198 74 E C 0.389 176.970 176.600 -0.032 0.000 1.027 74 E CA -0.014 56.366 56.400 -0.033 0.000 0.900 74 E CB 0.269 29.962 29.700 -0.011 0.000 0.993 74 E HN 0.424 nan 8.360 nan 0.000 0.482 75 E N 0.512 120.693 120.200 -0.032 0.000 2.299 75 E HA 0.342 4.706 4.350 0.023 0.000 0.260 75 E C -1.031 175.519 176.600 -0.083 0.000 0.944 75 E CA -0.995 55.380 56.400 -0.041 0.000 0.815 75 E CB 2.092 31.785 29.700 -0.011 0.000 1.252 75 E HN -0.106 nan 8.360 nan 0.000 0.418 76 T N 1.731 116.205 114.554 -0.135 0.000 2.758 76 T HA 0.187 4.550 4.350 0.023 0.000 0.285 76 T C 0.058 174.570 174.700 -0.313 0.000 0.981 76 T CA -0.415 61.529 62.100 -0.259 0.000 0.965 76 T CB 0.937 69.590 68.868 -0.359 0.000 0.927 76 T HN 0.368 nan 8.240 nan 0.000 0.448 77 E N 0.725 120.766 120.200 -0.266 0.000 2.460 77 E HA 0.107 4.470 4.350 0.023 0.000 0.200 77 E C 0.366 176.855 176.600 -0.185 0.000 1.011 77 E CA -0.129 56.152 56.400 -0.198 0.000 0.912 77 E CB 0.142 29.758 29.700 -0.140 0.000 0.953 77 E HN 0.676 nan 8.360 nan 0.000 0.494 78 H N -1.116 117.891 119.070 -0.105 0.000 3.080 78 H HA -0.148 4.422 4.556 0.023 0.000 0.254 78 H C 0.857 176.095 175.328 -0.151 0.000 1.179 78 H CA 1.569 57.554 56.048 -0.104 0.000 1.144 78 H CB -2.160 27.550 29.762 -0.086 0.000 1.261 78 H HN 0.412 nan 8.280 nan 0.000 0.333 79 T N -3.129 111.339 114.554 -0.143 0.000 2.985 79 T HA 0.223 4.587 4.350 0.023 0.000 0.254 79 T C 0.615 175.254 174.700 -0.102 0.000 1.021 79 T CA -0.077 61.883 62.100 -0.233 0.000 0.957 79 T CB 0.946 69.447 68.868 -0.612 0.000 1.047 79 T HN 0.124 nan 8.240 nan 0.000 0.511 80 E N 2.111 122.264 120.200 -0.078 0.000 2.360 80 E HA 0.347 4.710 4.350 0.023 0.000 0.269 80 E C -0.342 176.244 176.600 -0.023 0.000 1.022 80 E CA 0.209 56.581 56.400 -0.046 0.000 0.887 80 E CB 0.492 30.151 29.700 -0.069 0.000 0.990 80 E HN 0.441 nan 8.360 nan 0.000 0.426 81 Q N 2.390 122.183 119.800 -0.011 0.000 2.320 81 Q HA 0.279 4.633 4.340 0.023 0.000 0.268 81 Q C -0.884 175.107 176.000 -0.015 0.000 1.023 81 Q CA -0.539 55.261 55.803 -0.004 0.000 0.744 81 Q CB 1.704 30.450 28.738 0.013 0.000 1.246 81 Q HN 0.272 nan 8.270 nan 0.000 0.462 82 K N 2.710 123.097 120.400 -0.022 0.000 2.156 82 K HA 0.527 4.861 4.320 0.023 0.000 0.271 82 K C -0.378 176.208 176.600 -0.024 0.000 0.995 82 K CA -0.757 55.513 56.287 -0.028 0.000 0.890 82 K CB 1.168 33.648 32.500 -0.033 0.000 1.073 82 K HN 0.238 nan 8.250 nan 0.000 0.454 83 R N 1.674 122.158 120.500 -0.027 0.000 2.771 83 R HA 0.362 4.716 4.340 0.023 0.000 0.274 83 R C -0.639 175.642 176.300 -0.033 0.000 0.987 83 R CA -0.955 55.126 56.100 -0.031 0.000 0.908 83 R CB 1.363 31.641 30.300 -0.037 0.000 1.213 83 R HN 0.659 nan 8.270 nan 0.000 0.468 84 N N 0.253 118.931 118.700 -0.038 0.000 2.509 84 N HA 0.277 5.031 4.740 0.023 0.000 0.287 84 N C -0.538 174.941 175.510 -0.052 0.000 1.121 84 N CA -0.444 52.586 53.050 -0.034 0.000 0.977 84 N CB 1.913 40.382 38.487 -0.030 0.000 1.167 84 N HN 0.123 nan 8.380 nan 0.000 0.476 85 V N 2.897 122.787 119.914 -0.040 0.000 2.406 85 V HA 0.179 4.312 4.120 0.023 0.000 0.272 85 V C 1.587 177.645 176.094 -0.059 0.000 1.043 85 V CA -0.359 61.905 62.300 -0.059 0.000 0.915 85 V CB 0.673 32.484 31.823 -0.020 0.000 0.988 85 V HN 0.633 nan 8.190 nan 0.000 0.466 86 I N 1.989 122.501 120.570 -0.097 0.000 3.854 86 I HA 0.462 4.646 4.170 0.023 0.000 0.312 86 I C 0.858 176.939 176.117 -0.059 0.000 1.273 86 I CA 0.236 61.492 61.300 -0.074 0.000 1.298 86 I CB 0.256 38.203 38.000 -0.088 0.000 1.071 86 I HN 0.538 nan 8.210 nan 0.000 0.428 87 R N 1.420 121.871 120.500 -0.082 0.000 2.584 87 R HA 0.710 5.064 4.340 0.023 0.000 0.276 87 R C -1.987 174.328 176.300 0.025 0.000 1.046 87 R CA -0.560 55.529 56.100 -0.019 0.000 0.906 87 R CB 2.260 32.553 30.300 -0.011 0.000 1.215 87 R HN 0.213 nan 8.270 nan 0.000 0.449 88 I N 5.431 126.056 120.570 0.091 0.000 2.498 88 I HA 0.412 4.596 4.170 0.023 0.000 0.290 88 I C -0.553 175.676 176.117 0.185 0.000 1.032 88 I CA -0.730 60.653 61.300 0.137 0.000 1.073 88 I CB 2.244 40.308 38.000 0.107 0.000 1.251 88 I HN 0.496 nan 8.210 nan 0.000 0.426 89 I N 7.968 128.687 120.570 0.249 0.000 2.464 89 I HA 0.317 4.501 4.170 0.023 0.000 0.277 89 I C -2.395 173.939 176.117 0.363 0.000 1.040 89 I CA -1.765 59.706 61.300 0.286 0.000 1.153 89 I CB 1.306 39.469 38.000 0.273 0.000 1.274 89 I HN 0.213 nan 8.210 nan 0.000 0.469 90 P HA 0.093 nan 4.420 nan 0.000 0.278 90 P C -0.455 176.988 177.300 0.239 0.000 1.238 90 P CA -0.176 63.047 63.100 0.206 0.000 0.794 90 P CB 0.675 32.464 31.700 0.149 0.000 0.955 91 H N 1.435 120.458 119.070 -0.078 0.000 3.038 91 H HA -0.089 4.481 4.556 0.022 0.000 0.338 91 H C 1.574 176.784 175.328 -0.198 0.000 1.041 91 H CA 0.798 56.569 56.048 -0.461 0.000 1.394 91 H CB 0.378 29.641 29.762 -0.832 0.000 1.357 91 H HN 0.534 nan 8.280 nan 0.000 0.600 92 H N 1.568 120.302 119.070 -0.560 0.000 2.489 92 H HA -0.074 4.494 4.556 0.020 0.000 0.295 92 H C 0.863 176.143 175.328 -0.081 0.000 1.082 92 H CA 1.381 57.300 56.048 -0.216 0.000 1.295 92 H CB 0.100 29.733 29.762 -0.217 0.000 1.380 92 H HN 0.490 nan 8.280 nan 0.000 0.548 93 N N -0.062 118.474 118.700 -0.274 0.000 2.280 93 N HA 0.026 4.779 4.740 0.023 0.000 0.192 93 N C -0.404 175.110 175.510 0.007 0.000 1.109 93 N CA -0.177 52.754 53.050 -0.198 0.000 0.855 93 N CB 0.065 38.173 38.487 -0.632 0.000 0.974 93 N HN 0.239 nan 8.380 nan 0.000 0.482 94 F N 2.474 122.425 119.950 0.001 0.000 2.529 94 F HA 0.090 4.624 4.527 0.011 0.000 0.365 94 F C 0.969 176.796 175.800 0.046 0.000 1.102 94 F CA -0.043 58.000 58.000 0.073 0.000 1.271 94 F CB 0.393 39.429 39.000 0.060 0.000 1.120 94 F HN 0.020 nan 8.300 nan 0.000 0.579 95 N N 2.402 120.628 118.700 -0.790 0.000 2.753 95 N HA -0.253 4.501 4.740 0.023 0.000 0.251 95 N C 0.827 176.201 175.510 -0.226 0.000 1.097 95 N CA 0.933 53.650 53.050 -0.556 0.000 0.786 95 N CB -1.364 36.864 38.487 -0.431 0.000 1.137 95 N HN 0.729 nan 8.380 nan 0.000 0.566 96 A N -0.895 121.845 122.820 -0.132 0.000 1.969 96 A HA 0.302 4.635 4.320 0.023 0.000 0.218 96 A C 1.879 179.414 177.584 -0.082 0.000 1.169 96 A CA 2.204 54.204 52.037 -0.062 0.000 0.635 96 A CB -0.102 18.890 19.000 -0.014 0.000 0.810 96 A HN 0.580 nan 8.150 nan 0.000 0.445 97 A N -2.579 120.167 122.820 -0.122 0.000 2.713 97 A HA 0.489 4.823 4.320 0.023 0.000 0.212 97 A C 1.441 178.900 177.584 -0.209 0.000 2.263 97 A CA 2.253 54.210 52.037 -0.134 0.000 1.645 97 A CB -0.283 18.647 19.000 -0.117 0.000 1.159 97 A HN 1.460 nan 8.150 nan 0.000 0.394 98 T N -6.246 107.796 114.554 -0.853 0.000 5.341 98 T HA -0.218 4.146 4.350 0.023 0.000 0.267 98 T C 0.532 174.737 174.700 -0.825 0.000 2.218 98 T CA 1.129 62.770 62.100 -0.766 0.000 3.803 98 T CB -2.025 66.624 68.868 -0.364 0.000 0.257 98 T HN 1.677 nan 8.240 nan 0.000 0.704 99 Y N -0.188 119.910 120.300 -0.337 0.000 4.881 99 Y HA -0.173 4.390 4.550 0.020 0.000 0.241 99 Y C 0.631 176.538 175.900 0.010 0.000 0.985 99 Y CA 0.166 58.156 58.100 -0.182 0.000 1.976 99 Y CB -2.647 35.457 38.460 -0.592 0.000 1.528 99 Y HN 0.741 nan 8.280 nan 0.000 0.581 100 N N 1.532 120.232 118.700 0.000 0.000 2.492 100 N HA 0.055 4.809 4.740 0.023 0.000 0.260 100 N C 0.426 175.956 175.510 0.033 0.000 1.215 100 N CA 0.929 53.931 53.050 -0.080 0.000 0.923 100 N CB 0.065 38.421 38.487 -0.218 0.000 1.092 100 N HN 0.349 nan 8.380 nan 0.000 0.448 101 H N -0.676 118.452 119.070 0.097 0.000 2.770 101 H HA -0.201 4.368 4.556 0.022 0.000 0.309 101 H C -0.741 174.525 175.328 -0.104 0.000 1.206 101 H CA 0.589 56.557 56.048 -0.132 0.000 1.147 101 H CB -1.489 28.183 29.762 -0.150 0.000 1.422 101 H HN 0.547 nan 8.280 nan 0.000 0.420 102 D N 1.066 121.494 120.400 0.047 0.000 2.508 102 D HA 0.444 5.098 4.640 0.023 0.000 0.224 102 D C 0.259 176.429 176.300 -0.217 0.000 1.171 102 D CA 0.020 53.999 54.000 -0.035 0.000 1.006 102 D CB -0.385 40.535 40.800 0.201 0.000 1.073 102 D HN 0.520 nan 8.370 nan 0.000 0.513 103 I N 0.988 121.358 120.570 -0.333 0.000 2.775 103 I HA 0.642 4.825 4.170 0.023 0.000 0.295 103 I C -1.873 174.193 176.117 -0.085 0.000 1.287 103 I CA -0.533 60.630 61.300 -0.227 0.000 1.029 103 I CB 1.687 39.471 38.000 -0.361 0.000 1.282 103 I HN 0.267 nan 8.210 nan 0.000 0.426 104 A N 6.935 129.819 122.820 0.107 0.000 2.587 104 A HA 0.848 5.181 4.320 0.023 0.000 0.293 104 A C -2.158 175.609 177.584 0.305 0.000 1.087 104 A CA -0.565 51.626 52.037 0.258 0.000 0.692 104 A CB 1.836 20.884 19.000 0.080 0.000 1.291 104 A HN 0.616 nan 8.150 nan 0.000 0.407 105 L N 0.857 122.277 121.223 0.329 0.000 2.346 105 L HA 0.635 4.989 4.340 0.023 0.000 0.274 105 L C -1.077 176.007 176.870 0.357 0.000 1.007 105 L CA -0.529 54.494 54.840 0.306 0.000 0.818 105 L CB 1.839 43.975 42.059 0.129 0.000 1.284 105 L HN 0.601 nan 8.230 nan 0.000 0.424 106 L N 2.521 123.935 121.223 0.319 0.000 2.349 106 L HA 0.499 4.853 4.340 0.023 0.000 0.278 106 L C -0.365 176.392 176.870 -0.188 0.000 0.996 106 L CA -0.444 54.457 54.840 0.101 0.000 0.825 106 L CB 2.087 44.181 42.059 0.057 0.000 1.243 106 L HN 0.599 nan 8.230 nan 0.000 0.412 107 E N 3.485 123.347 120.200 -0.563 0.000 2.216 107 E HA 0.506 4.870 4.350 0.023 0.000 0.279 107 E C -1.114 175.178 176.600 -0.515 0.000 0.997 107 E CA -0.650 55.096 56.400 -1.090 0.000 0.817 107 E CB 1.349 30.243 29.700 -1.343 0.000 1.096 107 E HN 0.469 nan 8.360 nan 0.000 0.393 108 L N 3.620 124.570 121.223 -0.456 0.000 2.379 108 L HA 0.162 4.516 4.340 0.023 0.000 0.269 108 L C 1.361 178.111 176.870 -0.200 0.000 1.084 108 L CA -0.737 53.958 54.840 -0.241 0.000 0.802 108 L CB 0.871 42.828 42.059 -0.170 0.000 1.175 108 L HN 0.729 nan 8.230 nan 0.000 0.448 109 D N 0.056 120.380 120.400 -0.127 0.000 2.144 109 D HA -0.092 4.562 4.640 0.023 0.000 0.200 109 D C 0.183 176.436 176.300 -0.078 0.000 0.978 109 D CA 1.187 55.130 54.000 -0.095 0.000 0.833 109 D CB 0.249 41.010 40.800 -0.064 0.000 0.961 109 D HN 0.351 nan 8.370 nan 0.000 0.470 110 E N 0.701 120.860 120.200 -0.068 0.000 2.293 110 E HA 0.358 4.722 4.350 0.023 0.000 0.270 110 E C -2.511 174.060 176.600 -0.047 0.000 0.879 110 E CA -2.391 53.980 56.400 -0.048 0.000 0.756 110 E CB 2.357 32.038 29.700 -0.032 0.000 1.208 110 E HN 0.081 nan 8.360 nan 0.000 0.428 111 P HA 0.060 nan 4.420 nan 0.000 0.266 111 P C 0.155 177.451 177.300 -0.006 0.000 1.195 111 P CA 0.037 63.125 63.100 -0.019 0.000 0.768 111 P CB 0.757 32.455 31.700 -0.003 0.000 0.838 112 L N 2.289 123.515 121.223 0.005 0.000 2.473 112 L HA 0.160 4.514 4.340 0.023 0.000 0.268 112 L C 0.611 177.497 176.870 0.026 0.000 1.215 112 L CA -0.506 54.345 54.840 0.019 0.000 0.823 112 L CB 0.352 42.432 42.059 0.036 0.000 1.099 112 L HN 0.136 nan 8.230 nan 0.000 0.483 113 V N 3.671 123.603 119.914 0.030 0.000 2.328 113 V HA 0.254 4.387 4.120 0.023 0.000 0.278 113 V C 0.297 176.417 176.094 0.043 0.000 1.021 113 V CA -0.509 61.810 62.300 0.032 0.000 0.838 113 V CB 1.196 33.036 31.823 0.027 0.000 0.999 113 V HN 0.433 nan 8.190 nan 0.000 0.447 114 L N 6.227 127.476 121.223 0.042 0.000 2.416 114 L HA 0.407 4.761 4.340 0.023 0.000 0.272 114 L C 0.319 177.213 176.870 0.040 0.000 1.161 114 L CA 0.185 55.053 54.840 0.046 0.000 0.845 114 L CB 0.338 42.423 42.059 0.043 0.000 1.119 114 L HN 0.926 nan 8.230 nan 0.000 0.464 115 N N -0.634 118.091 118.700 0.042 0.000 3.364 115 N HA 0.142 4.896 4.740 0.023 0.000 0.294 115 N C -0.058 175.440 175.510 -0.020 0.000 1.562 115 N CA -0.695 52.373 53.050 0.029 0.000 0.862 115 N CB 0.598 39.132 38.487 0.078 0.000 1.691 115 N HN 0.175 nan 8.380 nan 0.000 0.572 116 S N -1.466 114.171 115.700 -0.104 0.000 2.440 116 S HA -0.046 4.438 4.470 0.023 0.000 0.238 116 S C 0.384 174.706 174.600 -0.463 0.000 1.010 116 S CA 1.115 59.123 58.200 -0.321 0.000 0.972 116 S CB -0.630 62.268 63.200 -0.504 0.000 0.774 116 S HN 0.522 nan 8.310 nan 0.000 0.501 117 Y N -0.341 119.927 120.300 -0.053 0.000 2.444 117 Y HA 0.384 4.948 4.550 0.022 0.000 0.249 117 Y C 0.127 176.004 175.900 -0.039 0.000 1.134 117 Y CA -0.251 57.813 58.100 -0.061 0.000 1.261 117 Y CB 0.777 39.215 38.460 -0.036 0.000 1.143 117 Y HN -0.068 nan 8.280 nan 0.000 0.523 118 V N 0.743 120.717 119.914 0.101 0.000 2.439 118 V HA 0.384 4.518 4.120 0.023 0.000 0.277 118 V C -0.541 175.598 176.094 0.076 0.000 1.008 118 V CA -0.475 61.880 62.300 0.091 0.000 0.846 118 V CB 1.282 33.163 31.823 0.097 0.000 1.031 118 V HN 0.049 nan 8.190 nan 0.000 0.441 119 T N 6.073 120.686 114.554 0.098 0.000 2.933 119 T HA 0.541 4.905 4.350 0.023 0.000 0.305 119 T C -2.891 171.952 174.700 0.238 0.000 1.092 119 T CA -1.356 60.825 62.100 0.134 0.000 1.008 119 T CB 2.914 71.855 68.868 0.121 0.000 1.102 119 T HN 0.253 nan 8.240 nan 0.000 0.469 120 P HA 0.389 nan 4.420 nan 0.000 0.272 120 P C -0.624 176.770 177.300 0.157 0.000 1.240 120 P CA -0.700 62.506 63.100 0.176 0.000 0.791 120 P CB 0.504 32.259 31.700 0.092 0.000 0.978 121 I N 1.270 121.867 120.570 0.046 0.000 2.499 121 I HA 0.195 4.379 4.170 0.023 0.000 0.296 121 I C -0.559 175.406 176.117 -0.253 0.000 0.992 121 I CA -0.563 60.553 61.300 -0.307 0.000 1.297 121 I CB 0.484 38.242 38.000 -0.404 0.000 1.410 121 I HN 0.356 nan 8.210 nan 0.000 0.507 122 C N 6.946 125.982 119.300 -0.441 0.000 2.539 122 C HA 0.479 4.953 4.460 0.023 0.000 0.392 122 C C 0.242 175.181 174.990 -0.085 0.000 1.269 122 C CA -0.572 58.221 59.018 -0.376 0.000 2.250 122 C CB -0.515 26.645 27.740 -0.966 0.000 2.584 122 C HN 0.497 nan 8.230 nan 0.000 0.589 123 I N 2.434 123.069 120.570 0.108 0.000 2.468 123 I HA 0.435 4.619 4.170 0.023 0.000 0.284 123 I C 0.463 176.755 176.117 0.292 0.000 1.038 123 I CA 0.006 61.442 61.300 0.226 0.000 1.083 123 I CB 1.065 39.144 38.000 0.132 0.000 1.223 123 I HN 0.784 nan 8.210 nan 0.000 0.443 124 A N 4.030 127.073 122.820 0.371 0.000 2.249 124 A HA 0.352 4.686 4.320 0.023 0.000 0.281 124 A C 0.808 178.448 177.584 0.093 0.000 1.127 124 A CA -0.123 52.032 52.037 0.196 0.000 0.833 124 A CB 0.362 19.370 19.000 0.013 0.000 1.140 124 A HN 0.811 nan 8.150 nan 0.000 0.502 125 D N -2.108 118.317 120.400 0.041 0.000 2.085 125 D HA -0.186 4.468 4.640 0.023 0.000 0.199 125 D C 0.794 177.092 176.300 -0.003 0.000 0.981 125 D CA 1.812 55.831 54.000 0.032 0.000 0.834 125 D CB -0.600 40.219 40.800 0.032 0.000 0.992 125 D HN 0.631 nan 8.370 nan 0.000 0.457 126 Y N -0.291 119.760 120.300 -0.414 0.000 3.651 126 Y HA -0.376 4.187 4.550 0.022 0.000 0.418 126 Y C 2.156 177.481 175.900 -0.958 0.000 1.085 126 Y CA 2.034 59.662 58.100 -0.787 0.000 2.515 126 Y CB -1.902 36.030 38.460 -0.879 0.000 0.884 126 Y HN 0.134 nan 8.280 nan 0.000 0.517 127 T N -0.354 113.979 114.554 -0.369 0.000 2.746 127 T HA -0.223 4.141 4.350 0.023 0.000 0.267 127 T C 1.403 175.952 174.700 -0.252 0.000 1.039 127 T CA 1.615 63.592 62.100 -0.205 0.000 1.142 127 T CB -0.404 68.447 68.868 -0.027 0.000 0.866 127 T HN 0.519 nan 8.240 nan 0.000 0.444 128 N N 0.828 119.358 118.700 -0.283 0.000 2.188 128 N HA 0.035 4.789 4.740 0.023 0.000 0.184 128 N C 1.707 177.005 175.510 -0.354 0.000 1.018 128 N CA 0.892 53.779 53.050 -0.273 0.000 0.858 128 N CB -0.355 37.997 38.487 -0.226 0.000 0.989 128 N HN 0.363 nan 8.380 nan 0.000 0.426 129 I N -0.392 119.878 120.570 -0.500 0.000 2.179 129 I HA -0.261 3.923 4.170 0.023 0.000 0.242 129 I C 1.365 177.089 176.117 -0.656 0.000 1.088 129 I CA 0.838 61.808 61.300 -0.550 0.000 1.357 129 I CB -0.310 37.244 38.000 -0.743 0.000 1.051 129 I HN 0.100 nan 8.210 nan 0.000 0.409 130 F N 0.183 119.692 119.950 -0.734 0.000 2.134 130 F HA -0.198 4.343 4.527 0.022 0.000 0.299 130 F C 2.356 177.797 175.800 -0.598 0.000 1.097 130 F CA 0.987 58.404 58.000 -0.972 0.000 1.264 130 F CB -1.160 37.520 39.000 -0.533 0.000 1.001 130 F HN 0.021 nan 8.300 nan 0.000 0.479 131 L N 0.252 121.343 121.223 -0.221 0.000 2.046 131 L HA -0.244 4.109 4.340 0.023 0.000 0.208 131 L C 2.154 178.887 176.870 -0.228 0.000 1.077 131 L CA 1.672 56.358 54.840 -0.257 0.000 0.747 131 L CB -0.417 41.394 42.059 -0.413 0.000 0.896 131 L HN 0.140 nan 8.230 nan 0.000 0.432 132 K N -0.868 119.401 120.400 -0.219 0.000 2.362 132 K HA -0.147 4.187 4.320 0.023 0.000 0.200 132 K C 1.813 178.458 176.600 0.075 0.000 1.046 132 K CA 0.653 56.876 56.287 -0.106 0.000 0.952 132 K CB -0.086 32.351 32.500 -0.105 0.000 0.753 132 K HN 0.161 nan 8.250 nan 0.000 0.466 133 F N 0.668 120.606 119.950 -0.019 0.000 2.192 133 F HA -0.157 4.384 4.527 0.024 0.000 0.301 133 F C 2.009 177.785 175.800 -0.039 0.000 1.079 133 F CA 1.682 59.679 58.000 -0.004 0.000 1.303 133 F CB -0.913 38.105 39.000 0.029 0.000 1.024 133 F HN 0.340 nan 8.300 nan 0.000 0.494 134 G N -1.014 107.857 108.800 0.118 0.000 2.176 134 G HA2 -0.187 3.787 3.960 0.023 0.000 0.232 134 G HA3 -0.187 3.787 3.960 0.023 0.000 0.232 134 G C 0.329 175.212 174.900 -0.027 0.000 0.986 134 G CA 0.303 45.406 45.100 0.004 0.000 0.643 134 G HN 0.550 nan 8.290 nan 0.000 0.522 135 S N -0.494 115.213 115.700 0.011 0.000 2.677 135 S HA 0.754 5.238 4.470 0.023 0.000 0.283 135 S C 0.079 174.625 174.600 -0.091 0.000 1.159 135 S CA 0.719 58.879 58.200 -0.067 0.000 1.001 135 S CB 1.194 64.358 63.200 -0.061 0.000 1.032 135 S HN 1.676 nan 8.310 nan 0.000 0.487 136 G N 2.516 111.171 108.800 -0.242 0.000 2.680 136 G HA2 0.678 4.652 3.960 0.023 0.000 0.290 136 G HA3 0.678 4.652 3.960 0.023 0.000 0.290 136 G C -2.176 172.385 174.900 -0.564 0.000 1.355 136 G CA -0.502 44.349 45.100 -0.416 0.000 0.903 136 G HN 0.564 nan 8.290 nan 0.000 0.474 137 Y N -0.546 119.600 120.300 -0.258 0.000 2.387 137 Y HA 0.560 5.123 4.550 0.022 0.000 0.336 137 Y C 0.571 176.382 175.900 -0.148 0.000 1.067 137 Y CA -0.606 57.448 58.100 -0.076 0.000 1.114 137 Y CB 2.386 40.928 38.460 0.136 0.000 1.208 137 Y HN 0.471 nan 8.280 nan 0.000 0.458 138 V N -0.176 119.769 119.914 0.053 0.000 2.914 138 V HA 0.985 5.118 4.120 0.023 0.000 0.314 138 V C -0.669 175.405 176.094 -0.034 0.000 1.084 138 V CA -0.828 61.506 62.300 0.057 0.000 0.963 138 V CB 1.621 33.537 31.823 0.155 0.000 1.025 138 V HN 0.787 nan 8.190 nan 0.000 0.432 139 S N 0.901 116.541 115.700 -0.100 0.000 2.596 139 S HA 1.051 5.535 4.470 0.023 0.000 0.270 139 S C -0.198 174.281 174.600 -0.202 0.000 1.155 139 S CA -0.182 57.862 58.200 -0.260 0.000 0.827 139 S CB 1.446 64.276 63.200 -0.617 0.000 1.130 139 S HN 2.564 nan 8.310 nan 0.000 0.467 140 G N -0.411 108.193 108.800 -0.328 0.000 2.320 140 G HA2 0.350 4.324 3.960 0.023 0.000 0.297 140 G HA3 0.350 4.324 3.960 0.023 0.000 0.297 140 G C -1.430 173.270 174.900 -0.334 0.000 1.344 140 G CA -0.786 44.155 45.100 -0.264 0.000 0.851 140 G HN 0.659 nan 8.290 nan 0.000 0.567 141 W N 1.293 122.572 121.300 -0.035 0.000 3.067 141 W HA 0.390 5.064 4.660 0.023 0.000 0.417 141 W C 1.124 177.629 176.519 -0.023 0.000 1.029 141 W CA -0.023 57.301 57.345 -0.036 0.000 1.992 141 W CB 0.770 30.207 29.460 -0.040 0.000 1.122 141 W HN 0.825 nan 8.180 nan 0.000 0.681 142 G N 1.184 110.066 108.800 0.137 0.000 2.525 142 G HA2 0.160 4.134 3.960 0.023 0.000 0.276 142 G HA3 0.160 4.134 3.960 0.023 0.000 0.276 142 G C 0.379 175.315 174.900 0.061 0.000 1.388 142 G CA -0.667 44.492 45.100 0.098 0.000 1.050 142 G HN -0.073 nan 8.290 nan 0.000 0.520 143 R N -0.797 119.736 120.500 0.056 0.000 2.638 143 R HA 0.039 4.393 4.340 0.023 0.000 0.268 143 R C 1.201 177.487 176.300 -0.024 0.000 1.006 143 R CA 0.417 56.543 56.100 0.044 0.000 1.088 143 R CB 0.790 31.129 30.300 0.065 0.000 0.950 143 R HN 0.398 nan 8.270 nan 0.000 0.419 144 V N -0.515 119.353 119.914 -0.077 0.000 3.578 144 V HA 0.325 4.459 4.120 0.023 0.000 0.290 144 V C 0.041 175.724 176.094 -0.685 0.000 1.376 144 V CA 0.365 62.464 62.300 -0.336 0.000 1.083 144 V CB -0.391 31.212 31.823 -0.366 0.000 0.911 144 V HN 0.458 nan 8.190 nan 0.000 0.433 148 K N 1.535 121.785 120.400 -0.252 0.000 3.130 148 K HA -0.186 4.148 4.320 0.023 0.000 0.282 148 K C 0.375 176.961 176.600 -0.023 0.000 1.145 148 K CA 1.091 57.264 56.287 -0.190 0.000 0.831 148 K CB -1.038 31.291 32.500 -0.286 0.000 1.226 148 K HN 0.657 nan 8.250 nan 0.000 0.478 149 G N 0.603 109.450 108.800 0.078 0.000 2.938 149 G HA2 0.525 4.499 3.960 0.023 0.000 0.258 149 G HA3 0.525 4.499 3.960 0.023 0.000 0.258 149 G C -0.481 174.496 174.900 0.128 0.000 1.356 149 G CA -0.802 44.379 45.100 0.136 0.000 1.052 149 G HN 0.270 nan 8.290 nan 0.000 0.550 150 R N -0.692 119.901 120.500 0.155 0.000 2.738 150 R HA 0.462 4.815 4.340 0.023 0.000 0.268 150 R C -0.236 176.132 176.300 0.113 0.000 1.062 150 R CA -0.222 55.949 56.100 0.119 0.000 1.158 150 R CB 0.377 30.747 30.300 0.116 0.000 1.046 150 R HN 0.235 nan 8.270 nan 0.000 0.493 151 S N 0.174 115.930 115.700 0.092 0.000 2.617 151 S HA 0.410 4.894 4.470 0.023 0.000 0.269 151 S C -0.054 174.605 174.600 0.098 0.000 1.292 151 S CA -0.425 57.831 58.200 0.094 0.000 1.010 151 S CB 1.401 64.660 63.200 0.099 0.000 0.944 151 S HN 0.738 nan 8.310 nan 0.000 0.536 152 A N 1.500 124.387 122.820 0.112 0.000 2.388 152 A HA 0.472 4.805 4.320 0.023 0.000 0.257 152 A C 0.917 178.621 177.584 0.200 0.000 1.095 152 A CA -0.414 51.691 52.037 0.114 0.000 0.791 152 A CB -0.043 18.987 19.000 0.051 0.000 1.029 152 A HN 0.890 nan 8.150 nan 0.000 0.489 153 L N 2.100 123.409 121.223 0.144 0.000 2.168 153 L HA 0.054 4.408 4.340 0.023 0.000 0.203 153 L C 0.199 177.200 176.870 0.217 0.000 1.078 153 L CA 0.626 55.555 54.840 0.147 0.000 0.780 153 L CB -0.294 41.809 42.059 0.075 0.000 0.939 153 L HN 0.456 nan 8.230 nan 0.000 0.451 154 V N 1.364 121.337 119.914 0.098 0.000 2.439 154 V HA 0.155 4.288 4.120 0.023 0.000 0.282 154 V C 0.129 176.091 176.094 -0.220 0.000 1.039 154 V CA -0.895 61.369 62.300 -0.060 0.000 0.913 154 V CB 1.895 33.644 31.823 -0.122 0.000 0.983 154 V HN 0.045 nan 8.190 nan 0.000 0.460 155 L N 5.586 126.520 121.223 -0.482 0.000 2.578 155 L HA 0.077 4.431 4.340 0.023 0.000 0.279 155 L C 0.195 176.802 176.870 -0.439 0.000 1.227 155 L CA 1.096 55.356 54.840 -0.966 0.000 0.900 155 L CB 0.110 41.643 42.059 -0.876 0.000 1.144 155 L HN 0.643 nan 8.230 nan 0.000 0.496 156 Q N 4.898 124.445 119.800 -0.421 0.000 2.257 156 Q HA 0.435 4.789 4.340 0.023 0.000 0.262 156 Q C -1.206 174.724 176.000 -0.116 0.000 0.997 156 Q CA -0.371 55.322 55.803 -0.184 0.000 0.873 156 Q CB 2.173 30.798 28.738 -0.188 0.000 1.312 156 Q HN 0.724 nan 8.270 nan 0.000 0.450 157 Y N -0.511 119.691 120.300 -0.164 0.000 2.588 157 Y HA 0.836 5.399 4.550 0.022 0.000 0.343 157 Y C -1.775 174.125 175.900 -0.000 0.000 1.065 157 Y CA -1.422 56.579 58.100 -0.165 0.000 1.038 157 Y CB 1.546 39.864 38.460 -0.237 0.000 1.297 157 Y HN 0.476 nan 8.280 nan 0.000 0.467 158 L N 2.435 123.695 121.223 0.060 0.000 2.549 158 L HA 0.537 4.890 4.340 0.023 0.000 0.259 158 L C -1.408 175.496 176.870 0.056 0.000 0.934 158 L CA -0.768 54.068 54.840 -0.007 0.000 0.865 158 L CB 2.361 44.412 42.059 -0.013 0.000 1.352 158 L HN 0.932 nan 8.230 nan 0.000 0.410 159 R N 3.655 124.128 120.500 -0.045 0.000 2.265 159 R HA 0.772 5.125 4.340 0.023 0.000 0.314 159 R C -1.327 174.925 176.300 -0.079 0.000 1.053 159 R CA -0.397 55.498 56.100 -0.342 0.000 0.931 159 R CB 0.991 31.069 30.300 -0.370 0.000 1.024 159 R HN 0.619 nan 8.270 nan 0.000 0.457 160 V N 2.618 122.411 119.914 -0.202 0.000 2.588 160 V HA 0.650 4.784 4.120 0.023 0.000 0.304 160 V C -2.580 173.320 176.094 -0.323 0.000 1.042 160 V CA -2.594 59.565 62.300 -0.234 0.000 0.877 160 V CB 1.639 33.411 31.823 -0.085 0.000 0.996 160 V HN 0.765 nan 8.190 nan 0.000 0.425 161 P HA 0.334 nan 4.420 nan 0.000 0.279 161 P C -0.480 176.660 177.300 -0.267 0.000 1.239 161 P CA -0.432 62.445 63.100 -0.372 0.000 0.789 161 P CB 1.668 33.083 31.700 -0.475 0.000 0.933 162 L N 4.122 125.240 121.223 -0.174 0.000 2.456 162 L HA 0.140 4.493 4.340 0.023 0.000 0.272 162 L C -0.562 176.197 176.870 -0.185 0.000 1.189 162 L CA 0.176 54.928 54.840 -0.147 0.000 0.846 162 L CB 0.424 42.388 42.059 -0.158 0.000 1.111 162 L HN 0.112 nan 8.230 nan 0.000 0.475 163 V N 4.813 124.611 119.914 -0.193 0.000 2.459 163 V HA 0.254 4.387 4.120 0.023 0.000 0.295 163 V C -0.032 175.967 176.094 -0.157 0.000 1.029 163 V CA -0.921 61.218 62.300 -0.268 0.000 0.874 163 V CB 1.423 32.883 31.823 -0.605 0.000 0.985 163 V HN 0.826 nan 8.190 nan 0.000 0.438 164 D N 3.411 123.749 120.400 -0.103 0.000 2.472 164 D HA -0.002 4.652 4.640 0.023 0.000 0.237 164 D C 1.281 177.550 176.300 -0.051 0.000 1.141 164 D CA 0.097 54.061 54.000 -0.060 0.000 0.875 164 D CB 0.889 41.670 40.800 -0.032 0.000 1.192 164 D HN 0.510 nan 8.370 nan 0.000 0.450 165 R N 2.627 123.110 120.500 -0.028 0.000 2.119 165 R HA -0.242 4.111 4.340 0.023 0.000 0.246 165 R C 2.047 178.349 176.300 0.004 0.000 1.146 165 R CA 2.084 58.180 56.100 -0.006 0.000 0.962 165 R CB -0.235 30.066 30.300 0.002 0.000 0.863 165 R HN 0.586 nan 8.270 nan 0.000 0.442 166 A N -0.697 122.124 122.820 0.002 0.000 1.898 166 A HA -0.129 4.205 4.320 0.023 0.000 0.216 166 A C 2.134 179.733 177.584 0.024 0.000 1.181 166 A CA 1.954 53.999 52.037 0.013 0.000 0.620 166 A CB -0.699 18.305 19.000 0.008 0.000 0.819 166 A HN 0.407 nan 8.150 nan 0.000 0.442 167 T N -1.021 113.542 114.554 0.015 0.000 2.821 167 T HA -0.178 4.186 4.350 0.023 0.000 0.267 167 T C 1.942 176.688 174.700 0.076 0.000 1.046 167 T CA 1.293 63.420 62.100 0.046 0.000 1.139 167 T CB -0.799 68.087 68.868 0.030 0.000 0.871 167 T HN 0.632 nan 8.240 nan 0.000 0.454 168 c N 1.410 120.013 118.600 0.005 0.000 2.440 168 c HA -0.081 4.503 4.570 0.023 0.000 0.282 168 c C 2.518 176.663 174.090 0.092 0.000 1.223 168 c CA 0.651 56.995 56.329 0.024 0.000 1.744 168 c CB -1.383 41.118 42.510 -0.014 0.000 2.061 168 c HN 0.397 nan 8.230 nan 0.000 0.456 169 L N 1.014 122.280 121.223 0.072 0.000 2.051 169 L HA -0.132 4.221 4.340 0.023 0.000 0.214 169 L C 2.751 179.673 176.870 0.087 0.000 1.076 169 L CA 1.938 56.828 54.840 0.084 0.000 0.758 169 L CB -1.117 40.978 42.059 0.061 0.000 0.890 169 L HN 0.396 nan 8.230 nan 0.000 0.433 170 R N -0.721 119.826 120.500 0.078 0.000 2.237 170 R HA -0.088 4.266 4.340 0.023 0.000 0.219 170 R C 2.189 178.545 176.300 0.092 0.000 1.080 170 R CA 1.044 57.187 56.100 0.072 0.000 0.995 170 R CB -0.020 30.316 30.300 0.060 0.000 0.875 170 R HN 0.560 nan 8.270 nan 0.000 0.462 171 S N -1.615 114.169 115.700 0.140 0.000 2.562 171 S HA -0.003 4.481 4.470 0.023 0.000 0.221 171 S C 0.642 175.314 174.600 0.119 0.000 0.975 171 S CA 0.299 58.590 58.200 0.153 0.000 0.918 171 S CB 0.444 63.816 63.200 0.287 0.000 0.772 171 S HN 0.173 nan 8.310 nan 0.000 0.531 172 T N -0.190 114.439 114.554 0.124 0.000 2.853 172 T HA 0.417 4.780 4.350 0.023 0.000 0.311 172 T C -0.316 174.417 174.700 0.055 0.000 1.307 172 T CA -0.772 61.406 62.100 0.130 0.000 1.019 172 T CB 1.327 70.372 68.868 0.296 0.000 1.264 172 T HN -0.104 nan 8.240 nan 0.000 0.497 173 K N 1.514 121.849 120.400 -0.109 0.000 2.365 173 K HA 0.161 4.495 4.320 0.023 0.000 0.197 173 K C 0.290 176.765 176.600 -0.209 0.000 1.042 173 K CA 0.466 56.617 56.287 -0.226 0.000 0.987 173 K CB -0.220 32.033 32.500 -0.412 0.000 0.779 173 K HN 0.474 nan 8.250 nan 0.000 0.484 174 F N 1.755 121.800 119.950 0.158 0.000 2.410 174 F HA 0.102 4.645 4.527 0.025 0.000 0.334 174 F C 1.174 177.087 175.800 0.189 0.000 1.134 174 F CA -0.336 57.756 58.000 0.155 0.000 1.227 174 F CB 0.171 39.297 39.000 0.208 0.000 1.194 174 F HN -0.301 nan 8.300 nan 0.000 0.571 175 T N 4.466 119.208 114.554 0.314 0.000 2.814 175 T HA 0.301 4.665 4.350 0.023 0.000 0.297 175 T C 0.013 174.896 174.700 0.304 0.000 0.956 175 T CA -0.195 62.036 62.100 0.220 0.000 1.123 175 T CB 0.044 68.980 68.868 0.112 0.000 0.902 175 T HN 0.127 nan 8.240 nan 0.000 0.528 176 I N 4.886 125.614 120.570 0.262 0.000 2.307 176 I HA 0.217 4.400 4.170 0.023 0.000 0.289 176 I C 1.366 177.578 176.117 0.158 0.000 1.021 176 I CA -0.706 60.751 61.300 0.262 0.000 1.224 176 I CB 0.213 38.326 38.000 0.188 0.000 1.376 176 I HN 0.702 nan 8.210 nan 0.000 0.470 177 T N 2.243 116.883 114.554 0.143 0.000 2.770 177 T HA 0.203 4.567 4.350 0.023 0.000 0.281 177 T C 1.126 175.863 174.700 0.062 0.000 0.981 177 T CA -0.572 61.571 62.100 0.072 0.000 0.955 177 T CB 0.542 69.421 68.868 0.017 0.000 1.060 177 T HN 0.666 nan 8.240 nan 0.000 0.531 178 N N 0.282 119.000 118.700 0.031 0.000 2.571 178 N HA -0.056 4.698 4.740 0.023 0.000 0.189 178 N C 0.730 176.257 175.510 0.029 0.000 1.154 178 N CA -0.146 52.920 53.050 0.026 0.000 0.907 178 N CB -0.245 38.245 38.487 0.005 0.000 0.977 178 N HN 0.415 nan 8.380 nan 0.000 0.449 179 N N 0.143 118.860 118.700 0.028 0.000 2.268 179 N HA 0.206 4.960 4.740 0.023 0.000 0.204 179 N C -0.492 175.107 175.510 0.148 0.000 1.124 179 N CA 0.353 53.447 53.050 0.073 0.000 0.838 179 N CB 0.414 38.915 38.487 0.022 0.000 0.994 179 N HN 0.360 nan 8.380 nan 0.000 0.489 180 M N -0.002 119.677 119.600 0.132 0.000 2.593 180 M HA 0.483 4.977 4.480 0.023 0.000 0.290 180 M C -1.268 175.133 176.300 0.168 0.000 1.244 180 M CA -1.060 54.307 55.300 0.111 0.000 0.857 180 M CB 2.611 35.278 32.600 0.113 0.000 1.738 180 M HN -0.051 nan 8.290 nan 0.000 0.461 181 F N -1.231 118.731 119.950 0.021 0.000 2.626 181 F HA 0.858 5.399 4.527 0.024 0.000 0.311 181 F C -1.610 174.187 175.800 -0.006 0.000 1.088 181 F CA -1.236 56.748 58.000 -0.026 0.000 0.949 181 F CB 0.919 39.870 39.000 -0.081 0.000 1.322 181 F HN 0.513 nan 8.300 nan 0.000 0.461 182 c N 2.222 120.920 118.600 0.164 0.000 2.391 182 c HA 0.965 5.549 4.570 0.023 0.000 0.339 182 c C -0.086 174.083 174.090 0.131 0.000 1.205 182 c CA -0.072 56.285 56.329 0.048 0.000 1.937 182 c CB 0.583 43.035 42.510 -0.097 0.000 2.341 182 c HN 1.086 nan 8.230 nan 0.000 0.516 183 A N 2.474 125.388 122.820 0.157 0.000 2.437 183 A HA 0.781 5.115 4.320 0.023 0.000 0.293 183 A C -1.130 176.530 177.584 0.127 0.000 1.038 183 A CA -0.358 51.717 52.037 0.064 0.000 0.708 183 A CB 0.448 19.459 19.000 0.020 0.000 1.251 183 A HN 0.624 nan 8.150 nan 0.000 0.409 184 F N 1.835 121.858 119.950 0.123 0.000 2.379 184 F HA 0.374 4.915 4.527 0.022 0.000 0.332 184 F C 1.671 177.525 175.800 0.090 0.000 1.096 184 F CA -0.250 57.758 58.000 0.013 0.000 1.105 184 F CB 0.799 39.791 39.000 -0.013 0.000 1.189 184 F HN 0.692 nan 8.300 nan 0.000 0.515 185 H N 0.827 120.118 119.070 0.368 0.000 2.422 185 H HA -0.091 4.479 4.556 0.023 0.000 0.298 185 H C 1.309 176.702 175.328 0.109 0.000 1.098 185 H CA 1.449 57.642 56.048 0.242 0.000 1.315 185 H CB 0.116 29.997 29.762 0.198 0.000 1.382 185 H HN 0.570 nan 8.280 nan 0.000 0.523 186 E N 0.188 120.525 120.200 0.229 0.000 2.489 186 E HA 0.161 4.525 4.350 0.023 0.000 0.193 186 E C 0.790 177.421 176.600 0.051 0.000 1.057 186 E CA 0.456 56.922 56.400 0.111 0.000 0.866 186 E CB 0.269 30.020 29.700 0.084 0.000 0.916 186 E HN 0.474 nan 8.360 nan 0.000 0.500 187 G N 2.325 111.167 108.800 0.070 0.000 3.129 187 G HA2 -0.289 3.685 3.960 0.023 0.000 0.686 187 G HA3 -0.289 3.685 3.960 0.023 0.000 0.686 187 G C -0.587 174.310 174.900 -0.005 0.000 0.989 187 G CA -0.004 45.108 45.100 0.020 0.000 0.810 187 G HN 0.258 nan 8.290 nan 0.000 0.539 188 R N 0.474 120.948 120.500 -0.043 0.000 1.238 188 R HA 0.021 4.374 4.340 0.023 0.000 0.414 188 R C -0.515 175.852 176.300 0.112 0.000 1.344 188 R CA 1.356 57.443 56.100 -0.022 0.000 1.242 188 R CB -0.382 29.827 30.300 -0.151 0.000 3.546 188 R HN 1.278 nan 8.270 nan 0.000 0.491 189 D N 0.088 120.531 120.400 0.072 0.000 2.742 189 D HA 0.241 4.895 4.640 0.023 0.000 0.262 189 D C -0.829 175.510 176.300 0.065 0.000 1.240 189 D CA 0.237 54.299 54.000 0.103 0.000 0.752 189 D CB 1.268 42.106 40.800 0.064 0.000 1.290 189 D HN 0.369 nan 8.370 nan 0.000 0.420 190 S N -0.117 115.638 115.700 0.090 0.000 2.624 190 S HA 0.726 5.210 4.470 0.023 0.000 0.263 190 S C 0.199 174.806 174.600 0.012 0.000 1.287 190 S CA -0.421 57.812 58.200 0.054 0.000 0.990 190 S CB 1.352 64.605 63.200 0.088 0.000 0.950 190 S HN 0.724 nan 8.310 nan 0.000 0.561 191 c N -0.261 118.347 118.600 0.013 0.000 3.293 191 c HA 0.439 5.022 4.570 0.023 0.000 0.362 191 c C -1.288 172.829 174.090 0.045 0.000 1.539 191 c CA -0.645 55.702 56.329 0.030 0.000 1.201 191 c CB 1.028 43.565 42.510 0.045 0.000 1.770 191 c HN 0.970 nan 8.230 nan 0.000 0.440 192 Q N 0.830 120.668 119.800 0.065 0.000 2.315 192 Q HA 0.349 4.703 4.340 0.023 0.000 0.289 192 Q C 1.051 177.105 176.000 0.090 0.000 1.044 192 Q CA 1.337 57.188 55.803 0.080 0.000 0.920 192 Q CB -0.137 28.647 28.738 0.076 0.000 1.214 192 Q HN 1.619 nan 8.270 nan 0.000 0.392 193 G N 2.905 111.772 108.800 0.113 0.000 2.258 193 G HA2 -0.239 3.735 3.960 0.023 0.000 0.233 193 G HA3 -0.239 3.735 3.960 0.023 0.000 0.233 193 G C 0.454 175.406 174.900 0.085 0.000 1.006 193 G CA 0.229 45.396 45.100 0.110 0.000 0.620 193 G HN 0.586 nan 8.290 nan 0.000 0.511 194 D N 1.055 121.498 120.400 0.073 0.000 2.333 194 D HA 0.202 4.855 4.640 0.023 0.000 0.208 194 D C 1.437 177.764 176.300 0.046 0.000 0.984 194 D CA 0.744 54.778 54.000 0.058 0.000 0.873 194 D CB 0.072 40.896 40.800 0.041 0.000 0.935 194 D HN 0.378 nan 8.370 nan 0.000 0.521 195 S N -0.464 115.267 115.700 0.052 0.000 2.571 195 S HA 0.236 4.719 4.470 0.023 0.000 0.298 195 S C 1.613 176.180 174.600 -0.054 0.000 1.280 195 S CA 0.937 59.150 58.200 0.022 0.000 1.052 195 S CB 0.788 64.022 63.200 0.056 0.000 0.799 195 S HN 0.487 nan 8.310 nan 0.000 0.501 196 G N 1.865 110.633 108.800 -0.052 0.000 2.284 196 G HA2 -0.213 3.761 3.960 0.023 0.000 0.247 196 G HA3 -0.213 3.761 3.960 0.023 0.000 0.247 196 G C 0.475 175.402 174.900 0.046 0.000 1.012 196 G CA 0.108 45.184 45.100 -0.040 0.000 0.618 196 G HN 1.176 nan 8.290 nan 0.000 0.521 197 G N 1.204 110.046 108.800 0.070 0.000 2.667 197 G HA2 0.529 4.503 3.960 0.023 0.000 0.250 197 G HA3 0.529 4.503 3.960 0.023 0.000 0.250 197 G C -1.756 173.247 174.900 0.172 0.000 1.212 197 G CA 0.019 45.191 45.100 0.120 0.000 0.874 197 G HN 0.434 nan 8.290 nan 0.000 0.561 198 P HA 0.179 nan 4.420 nan 0.000 0.286 198 P C -1.253 176.209 177.300 0.270 0.000 1.261 198 P CA -0.302 62.943 63.100 0.242 0.000 0.821 198 P CB 1.370 33.223 31.700 0.255 0.000 1.013 199 H N 2.116 121.304 119.070 0.197 0.000 2.504 199 H HA 0.524 5.093 4.556 0.023 0.000 0.322 199 H C -0.544 174.872 175.328 0.146 0.000 1.055 199 H CA -0.714 55.422 56.048 0.147 0.000 1.231 199 H CB 0.804 30.623 29.762 0.095 0.000 1.417 199 H HN 0.257 nan 8.280 nan 0.000 0.472 200 V N 2.540 122.442 119.914 -0.020 0.000 2.914 200 V HA 0.667 4.800 4.120 0.023 0.000 0.314 200 V C -0.580 175.544 176.094 0.049 0.000 1.084 200 V CA -0.675 61.662 62.300 0.062 0.000 0.963 200 V CB 2.086 33.926 31.823 0.028 0.000 1.025 200 V HN 0.816 nan 8.190 nan 0.000 0.432 201 T N 2.830 117.447 114.554 0.104 0.000 2.809 201 T HA 0.407 4.771 4.350 0.023 0.000 0.284 201 T C -0.559 174.205 174.700 0.108 0.000 0.992 201 T CA -0.169 62.005 62.100 0.123 0.000 0.957 201 T CB 1.213 70.149 68.868 0.113 0.000 0.942 201 T HN 0.967 nan 8.240 nan 0.000 0.439 202 E N 2.807 123.097 120.200 0.151 0.000 2.223 202 E HA 0.380 4.743 4.350 0.023 0.000 0.282 202 E C -1.012 175.630 176.600 0.071 0.000 1.046 202 E CA -0.440 56.016 56.400 0.094 0.000 0.857 202 E CB 0.596 30.368 29.700 0.121 0.000 1.055 202 E HN 0.303 nan 8.360 nan 0.000 0.409 203 V N 5.542 125.471 119.914 0.025 0.000 2.304 203 V HA 0.107 4.241 4.120 0.023 0.000 0.278 203 V C -0.247 175.864 176.094 0.027 0.000 1.018 203 V CA -0.486 61.808 62.300 -0.010 0.000 0.814 203 V CB 0.782 32.415 31.823 -0.317 0.000 1.021 203 V HN 0.957 nan 8.190 nan 0.000 0.440 204 E N 3.701 123.911 120.200 0.016 0.000 2.252 204 E HA -0.265 4.099 4.350 0.023 0.000 0.218 204 E C 1.285 177.889 176.600 0.007 0.000 1.253 204 E CA 0.683 57.089 56.400 0.010 0.000 0.705 204 E CB -1.152 28.560 29.700 0.020 0.000 1.172 204 E HN 1.408 nan 8.360 nan 0.000 0.369 205 G N -0.783 108.017 108.800 -0.001 0.000 2.205 205 G HA2 -0.333 3.641 3.960 0.023 0.000 0.261 205 G HA3 -0.333 3.641 3.960 0.023 0.000 0.261 205 G C 0.304 175.186 174.900 -0.029 0.000 0.980 205 G CA 0.499 45.588 45.100 -0.017 0.000 0.632 205 G HN 0.353 nan 8.290 nan 0.000 0.533 206 T N 1.536 116.072 114.554 -0.030 0.000 2.786 206 T HA 0.609 4.972 4.350 0.023 0.000 0.283 206 T C 0.037 174.620 174.700 -0.194 0.000 0.992 206 T CA 0.060 62.089 62.100 -0.119 0.000 0.954 206 T CB 1.687 70.494 68.868 -0.101 0.000 0.934 206 T HN 0.236 nan 8.240 nan 0.000 0.440 207 S N 2.871 118.360 115.700 -0.351 0.000 2.513 207 S HA 0.609 5.092 4.470 0.023 0.000 0.276 207 S C -0.707 173.491 174.600 -0.670 0.000 1.254 207 S CA -0.538 57.411 58.200 -0.419 0.000 1.053 207 S CB 0.158 63.016 63.200 -0.571 0.000 0.958 207 S HN 0.487 nan 8.310 nan 0.000 0.491 208 F N 1.735 121.528 119.950 -0.261 0.000 2.495 208 F HA 0.438 4.978 4.527 0.022 0.000 0.327 208 F C -0.092 175.664 175.800 -0.073 0.000 1.103 208 F CA -1.070 56.850 58.000 -0.133 0.000 0.949 208 F CB 1.127 40.134 39.000 0.012 0.000 1.142 208 F HN 0.314 nan 8.300 nan 0.000 0.457 209 L N 3.018 124.316 121.223 0.125 0.000 2.433 209 L HA 0.234 4.587 4.340 0.023 0.000 0.275 209 L C 0.941 177.952 176.870 0.235 0.000 1.128 209 L CA 0.681 55.601 54.840 0.134 0.000 0.875 209 L CB 0.241 42.367 42.059 0.111 0.000 1.171 209 L HN 0.844 nan 8.230 nan 0.000 0.463 210 T N 0.628 115.351 114.554 0.282 0.000 2.975 210 T HA 0.588 4.951 4.350 0.023 0.000 0.257 210 T C 0.581 175.467 174.700 0.311 0.000 1.003 210 T CA 0.179 62.436 62.100 0.262 0.000 0.932 210 T CB 0.350 69.354 68.868 0.227 0.000 1.087 210 T HN 0.728 nan 8.240 nan 0.000 0.512 211 G N 0.538 109.582 108.800 0.407 0.000 2.608 211 G HA2 0.620 4.594 3.960 0.023 0.000 0.291 211 G HA3 0.620 4.594 3.960 0.023 0.000 0.291 211 G C -2.091 173.016 174.900 0.345 0.000 1.425 211 G CA -1.006 44.349 45.100 0.427 0.000 0.787 211 G HN 0.301 nan 8.290 nan 0.000 0.484 212 I N 0.861 121.590 120.570 0.265 0.000 2.436 212 I HA 0.336 4.520 4.170 0.023 0.000 0.289 212 I C -0.056 176.167 176.117 0.178 0.000 1.010 212 I CA -0.749 60.673 61.300 0.203 0.000 1.098 212 I CB 2.093 40.155 38.000 0.103 0.000 1.266 212 I HN 0.297 nan 8.210 nan 0.000 0.434 213 I N 4.754 125.437 120.570 0.189 0.000 2.742 213 I HA -0.096 4.087 4.170 0.023 0.000 0.287 213 I C 1.150 177.217 176.117 -0.083 0.000 1.186 213 I CA 0.885 62.170 61.300 -0.025 0.000 1.417 213 I CB 0.672 38.707 38.000 0.059 0.000 1.377 213 I HN 0.712 nan 8.210 nan 0.000 0.556 214 S N 7.470 123.032 115.700 -0.230 0.000 3.249 214 S HA 0.286 4.770 4.470 0.023 0.000 0.237 214 S C -0.353 174.285 174.600 0.064 0.000 1.007 214 S CA -0.314 57.898 58.200 0.019 0.000 0.811 214 S CB 0.534 63.777 63.200 0.072 0.000 0.832 214 S HN 0.749 nan 8.310 nan 0.000 0.573 215 W N -0.136 120.949 121.300 -0.358 0.000 2.923 215 W HA 0.638 5.313 4.660 0.025 0.000 0.373 215 W C -0.433 175.878 176.519 -0.347 0.000 1.205 215 W CA -0.470 56.610 57.345 -0.441 0.000 1.180 215 W CB 0.303 29.308 29.460 -0.758 0.000 1.477 215 W HN 0.540 nan 8.180 nan 0.000 0.581 216 G N 0.121 108.913 108.800 -0.015 0.000 2.430 216 G HA2 0.451 4.425 3.960 0.023 0.000 0.300 216 G HA3 0.451 4.425 3.960 0.023 0.000 0.300 216 G C -2.056 172.911 174.900 0.112 0.000 1.330 216 G CA -0.847 44.179 45.100 -0.124 0.000 0.813 216 G HN 0.518 nan 8.290 nan 0.000 0.487 220 c N 1.332 119.809 118.600 -0.205 0.000 3.471 220 c HA 0.703 5.286 4.570 0.023 0.000 0.191 220 c C -0.918 173.117 174.090 -0.091 0.000 1.480 220 c CA -0.304 55.992 56.329 -0.055 0.000 1.281 220 c CB -0.762 41.796 42.510 0.079 0.000 1.898 220 c HN 0.543 nan 8.230 nan 0.000 0.533 221 M N 1.247 120.784 119.600 -0.106 0.000 2.738 221 M HA 0.172 4.665 4.480 0.023 0.000 0.260 221 M C -0.961 175.271 176.300 -0.114 0.000 0.899 221 M CA -0.381 54.854 55.300 -0.108 0.000 0.838 221 M CB 0.872 33.393 32.600 -0.131 0.000 1.755 221 M HN 0.322 nan 8.290 nan 0.000 0.584 222 K N 1.268 121.617 120.400 -0.084 0.000 2.447 222 K HA 0.458 4.792 4.320 0.023 0.000 0.281 222 K C 1.016 177.540 176.600 -0.126 0.000 1.031 222 K CA 1.771 58.006 56.287 -0.086 0.000 1.019 222 K CB 0.066 32.544 32.500 -0.036 0.000 0.918 222 K HN 1.037 nan 8.250 nan 0.000 0.476 223 G N 2.947 111.621 108.800 -0.211 0.000 2.213 223 G HA2 -0.182 3.792 3.960 0.023 0.000 0.236 223 G HA3 -0.182 3.792 3.960 0.023 0.000 0.236 223 G C -0.327 174.356 174.900 -0.362 0.000 0.991 223 G CA -0.087 44.883 45.100 -0.216 0.000 0.629 223 G HN 0.527 nan 8.290 nan 0.000 0.517 224 K N -0.271 119.865 120.400 -0.440 0.000 2.221 224 K HA 0.802 5.136 4.320 0.023 0.000 0.243 224 K C -0.918 175.332 176.600 -0.583 0.000 0.968 224 K CA -0.609 55.464 56.287 -0.357 0.000 0.846 224 K CB 1.611 34.015 32.500 -0.159 0.000 1.141 224 K HN 0.220 nan 8.250 nan 0.000 0.434 225 Y N -1.521 118.762 120.300 -0.029 0.000 2.581 225 Y HA 0.414 4.978 4.550 0.022 0.000 0.345 225 Y C 0.786 176.605 175.900 -0.134 0.000 1.036 225 Y CA -1.105 56.971 58.100 -0.040 0.000 1.042 225 Y CB 1.722 40.169 38.460 -0.021 0.000 1.289 225 Y HN 0.696 nan 8.280 nan 0.000 0.471 226 G N 1.982 110.834 108.800 0.088 0.000 2.442 226 G HA2 0.470 4.443 3.960 0.023 0.000 0.249 226 G HA3 0.470 4.443 3.960 0.023 0.000 0.249 226 G C -0.792 173.876 174.900 -0.387 0.000 1.263 226 G CA -0.315 44.675 45.100 -0.184 0.000 0.846 226 G HN 0.346 nan 8.290 nan 0.000 0.555 227 I N 1.188 121.243 120.570 -0.858 0.000 2.412 227 I HA 0.397 4.581 4.170 0.023 0.000 0.296 227 I C -0.863 174.595 176.117 -1.097 0.000 0.987 227 I CA -1.229 59.492 61.300 -0.966 0.000 1.180 227 I CB 1.211 38.196 38.000 -1.691 0.000 1.340 227 I HN 0.363 nan 8.210 nan 0.000 0.455 228 Y N 2.282 122.142 120.300 -0.733 0.000 2.499 228 Y HA 0.380 4.944 4.550 0.024 0.000 0.347 228 Y C 0.699 176.267 175.900 -0.554 0.000 0.987 228 Y CA -0.836 56.811 58.100 -0.756 0.000 1.044 228 Y CB 1.801 39.382 38.460 -1.465 0.000 1.245 228 Y HN 0.419 nan 8.280 nan 0.000 0.461 229 T N 2.880 117.366 114.554 -0.112 0.000 2.870 229 T HA 0.081 4.445 4.350 0.023 0.000 0.300 229 T C -0.005 174.808 174.700 0.188 0.000 0.989 229 T CA -0.557 61.571 62.100 0.046 0.000 1.139 229 T CB 0.167 69.051 68.868 0.027 0.000 0.920 229 T HN 0.359 nan 8.240 nan 0.000 0.537 230 K N 3.886 124.477 120.400 0.318 0.000 2.220 230 K HA 0.180 4.514 4.320 0.023 0.000 0.283 230 K C 1.014 177.846 176.600 0.387 0.000 1.098 230 K CA -0.302 56.241 56.287 0.426 0.000 0.928 230 K CB 0.066 32.758 32.500 0.320 0.000 1.214 230 K HN 0.378 nan 8.250 nan 0.000 0.442 231 V N 2.744 122.877 119.914 0.365 0.000 2.469 231 V HA -0.285 3.848 4.120 0.023 0.000 0.251 231 V C 2.225 178.469 176.094 0.250 0.000 1.064 231 V CA 2.220 64.732 62.300 0.354 0.000 1.066 231 V CB -0.414 31.581 31.823 0.287 0.000 0.667 231 V HN 0.914 nan 8.190 nan 0.000 0.461 232 S N 0.806 116.584 115.700 0.130 0.000 2.387 232 S HA -0.257 4.226 4.470 0.023 0.000 0.230 232 S C 1.934 176.521 174.600 -0.022 0.000 1.035 232 S CA 1.164 59.385 58.200 0.035 0.000 1.014 232 S CB -0.510 62.667 63.200 -0.038 0.000 0.836 232 S HN 0.576 nan 8.310 nan 0.000 0.466 233 R N -0.040 120.391 120.500 -0.115 0.000 2.285 233 R HA 0.051 4.405 4.340 0.023 0.000 0.213 233 R C 0.555 176.510 176.300 -0.576 0.000 1.068 233 R CA 0.893 56.757 56.100 -0.393 0.000 1.004 233 R CB -0.484 29.439 30.300 -0.628 0.000 0.873 233 R HN 0.656 nan 8.270 nan 0.000 0.467 234 Y N -1.644 118.727 120.300 0.118 0.000 2.527 234 Y HA 0.140 4.706 4.550 0.025 0.000 0.247 234 Y C 1.906 177.988 175.900 0.303 0.000 1.138 234 Y CA -0.389 57.840 58.100 0.215 0.000 1.228 234 Y CB 0.311 38.884 38.460 0.187 0.000 1.252 234 Y HN -0.291 nan 8.280 nan 0.000 0.531 235 V N 0.344 120.428 119.914 0.282 0.000 2.407 235 V HA -0.278 3.856 4.120 0.023 0.000 0.248 235 V C 1.691 177.901 176.094 0.193 0.000 1.055 235 V CA 1.978 64.413 62.300 0.226 0.000 1.049 235 V CB -0.379 31.534 31.823 0.150 0.000 0.662 235 V HN 0.426 nan 8.190 nan 0.000 0.455 236 N N -0.691 118.118 118.700 0.182 0.000 2.120 236 N HA -0.221 4.532 4.740 0.023 0.000 0.188 236 N C 1.363 176.994 175.510 0.202 0.000 1.024 236 N CA 1.729 54.870 53.050 0.152 0.000 0.852 236 N CB -0.510 38.056 38.487 0.133 0.000 1.003 236 N HN 0.723 nan 8.380 nan 0.000 0.424 237 W N 1.672 123.045 121.300 0.123 0.000 2.355 237 W HA 0.020 4.690 4.660 0.016 0.000 0.309 237 W C 1.850 178.409 176.519 0.066 0.000 1.206 237 W CA 1.067 58.497 57.345 0.141 0.000 1.284 237 W CB -0.442 29.201 29.460 0.305 0.000 1.145 237 W HN -0.039 nan 8.180 nan 0.000 0.502 238 I N 0.906 121.536 120.570 0.099 0.000 2.208 238 I HA -0.356 3.828 4.170 0.023 0.000 0.245 238 I C 2.343 178.297 176.117 -0.272 0.000 1.097 238 I CA 1.801 62.982 61.300 -0.200 0.000 1.363 238 I CB -0.596 37.442 38.000 0.064 0.000 1.051 238 I HN -0.029 nan 8.210 nan 0.000 0.413 239 K N 0.281 120.612 120.400 -0.116 0.000 2.148 239 K HA -0.204 4.130 4.320 0.023 0.000 0.204 239 K C 2.044 178.534 176.600 -0.183 0.000 1.050 239 K CA 1.124 57.336 56.287 -0.126 0.000 0.942 239 K CB -0.152 32.326 32.500 -0.036 0.000 0.724 239 K HN 0.345 nan 8.250 nan 0.000 0.446 240 E N 1.144 121.236 120.200 -0.180 0.000 2.150 240 E HA -0.173 4.190 4.350 0.023 0.000 0.193 240 E C 1.318 177.736 176.600 -0.303 0.000 0.985 240 E CA 1.010 57.300 56.400 -0.184 0.000 0.814 240 E CB 0.335 29.970 29.700 -0.109 0.000 0.752 240 E HN 0.056 nan 8.360 nan 0.000 0.466 241 K N -0.144 119.950 120.400 -0.511 0.000 2.323 241 K HA 0.012 4.346 4.320 0.023 0.000 0.197 241 K C 1.799 177.810 176.600 -0.982 0.000 1.043 241 K CA 1.177 57.054 56.287 -0.683 0.000 0.997 241 K CB 0.366 32.311 32.500 -0.925 0.000 0.807 241 K HN 0.195 nan 8.250 nan 0.000 0.497 242 T N -1.238 112.752 114.554 -0.939 0.000 3.186 242 T HA 0.224 4.588 4.350 0.023 0.000 0.257 242 T C 0.375 174.767 174.700 -0.512 0.000 1.029 242 T CA -0.431 60.929 62.100 -1.233 0.000 0.916 242 T CB -0.006 68.304 68.868 -0.931 0.000 1.041 242 T HN -0.101 nan 8.240 nan 0.000 0.562 243 K N 1.523 121.749 120.400 -0.290 0.000 2.382 243 K HA 0.372 4.706 4.320 0.023 0.000 0.275 243 K C -0.256 176.362 176.600 0.030 0.000 1.009 243 K CA -0.160 56.072 56.287 -0.092 0.000 0.970 243 K CB 0.690 33.146 32.500 -0.074 0.000 0.934 243 K HN 0.326 nan 8.250 nan 0.000 0.479 244 L N 1.588 122.850 121.223 0.064 0.000 2.343 244 L HA 0.319 4.673 4.340 0.023 0.000 0.275 244 L C 0.657 177.565 176.870 0.062 0.000 1.056 244 L CA -0.506 54.397 54.840 0.104 0.000 0.804 244 L CB 1.655 43.776 42.059 0.103 0.000 1.203 244 L HN 0.661 nan 8.230 nan 0.000 0.440 245 T N 0.000 114.592 114.554 0.064 0.000 3.816 245 T HA 0.000 4.364 4.350 0.023 0.000 0.228 245 T CA 0.000 62.126 62.100 0.043 0.000 1.349 245 T CB 0.000 68.893 68.868 0.042 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658