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 1wmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQcPTDWEAE GDHcYRFFNT LTTWENAHHE cVSYSCSTLN VRSDLVSVHS DATA SEQUENCE AAEQAYVFNY WRGIDSQAGQ LWIGLYDKYN EGDFIWTDGS KVGYTKWAGG DATA SEQUENCE QPDNWNNAED YGQFRHTEGG AWNDNSAAAQ AKYMcKLTFE 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.497 175.510 -0.021 0.000 1.280 1 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 1 N CB 0.000 38.492 38.487 0.008 0.000 1.341 2 Q N 1.107 120.881 119.800 -0.044 0.000 2.186 2 Q HA 0.418 4.757 4.340 -0.001 0.000 0.241 2 Q C -0.230 175.746 176.000 -0.040 0.000 0.849 2 Q CA -0.110 55.653 55.803 -0.065 0.000 1.053 2 Q CB 0.321 28.978 28.738 -0.135 0.000 1.146 2 Q HN 0.514 nan 8.270 nan 0.000 0.475 3 c N 2.383 120.998 118.600 0.024 0.000 2.601 3 c HA 0.364 4.934 4.570 -0.001 0.000 0.409 3 c C -1.655 172.477 174.090 0.070 0.000 1.293 3 c CA -1.264 55.113 56.329 0.080 0.000 2.101 3 c CB 0.056 42.662 42.510 0.160 0.000 2.639 3 c HN 0.385 nan 8.230 nan 0.000 0.592 4 P HA 0.066 nan 4.420 nan 0.000 0.267 4 P C -0.101 177.327 177.300 0.213 0.000 1.201 4 P CA 0.286 63.416 63.100 0.050 0.000 0.775 4 P CB 0.178 31.790 31.700 -0.147 0.000 0.854 5 T N 2.601 117.269 114.554 0.189 0.000 2.934 5 T HA -0.017 4.333 4.350 -0.001 0.000 0.306 5 T C 0.518 175.383 174.700 0.274 0.000 1.042 5 T CA 0.703 62.914 62.100 0.186 0.000 1.145 5 T CB -0.319 68.626 68.868 0.127 0.000 0.982 5 T HN 0.565 nan 8.240 nan 0.000 0.544 6 D N -0.222 120.270 120.400 0.155 0.000 2.911 6 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 6 D C -0.588 175.637 176.300 -0.125 0.000 1.041 6 D CA 1.069 55.077 54.000 0.013 0.000 1.013 6 D CB -1.122 39.643 40.800 -0.058 0.000 1.093 6 D HN 0.606 nan 8.370 nan 0.000 0.431 7 W N 1.476 122.769 121.300 -0.013 0.000 2.551 7 W HA 0.497 5.157 4.660 -0.001 0.000 0.330 7 W C 0.729 177.263 176.519 0.024 0.000 1.063 7 W CA -0.522 56.830 57.345 0.012 0.000 1.222 7 W CB 0.781 30.252 29.460 0.019 0.000 1.349 7 W HN -0.293 nan 8.180 nan 0.000 0.536 8 E N 1.609 121.930 120.200 0.201 0.000 2.231 8 E HA 0.546 4.896 4.350 -0.001 0.000 0.277 8 E C -0.467 176.283 176.600 0.248 0.000 0.999 8 E CA -0.635 55.826 56.400 0.102 0.000 0.827 8 E CB 1.661 31.239 29.700 -0.204 0.000 1.101 8 E HN 0.442 nan 8.360 nan 0.000 0.393 9 A N 2.503 125.420 122.820 0.162 0.000 2.301 9 A HA 0.465 4.784 4.320 -0.001 0.000 0.298 9 A C -0.198 177.422 177.584 0.061 0.000 1.185 9 A CA -0.303 51.820 52.037 0.144 0.000 0.830 9 A CB 0.468 19.515 19.000 0.077 0.000 1.112 9 A HN 0.500 nan 8.150 nan 0.000 0.508 10 E N 1.673 121.910 120.200 0.061 0.000 2.349 10 E HA 0.491 4.841 4.350 -0.001 0.000 0.290 10 E C 0.283 176.894 176.600 0.019 0.000 0.901 10 E CA 0.763 57.070 56.400 -0.154 0.000 0.800 10 E CB 0.735 29.935 29.700 -0.832 0.000 1.303 10 E HN 2.016 nan 8.360 nan 0.000 0.397 11 G N 4.376 113.167 108.800 -0.016 0.000 2.527 11 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.268 11 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.268 11 G C 0.142 175.035 174.900 -0.011 0.000 1.175 11 G CA 0.175 45.281 45.100 0.010 0.000 0.962 11 G HN 0.583 nan 8.290 nan 0.000 0.560 12 D N 1.734 122.083 120.400 -0.085 0.000 2.336 12 D HA 0.241 4.881 4.640 -0.001 0.000 0.228 12 D C 0.630 176.753 176.300 -0.296 0.000 1.120 12 D CA 0.579 54.447 54.000 -0.220 0.000 0.839 12 D CB -0.104 40.506 40.800 -0.316 0.000 0.932 12 D HN 0.464 nan 8.370 nan 0.000 0.509 13 H N -1.021 118.133 119.070 0.140 0.000 2.894 13 H HA 0.406 4.962 4.556 -0.001 0.000 0.368 13 H C -0.474 174.887 175.328 0.055 0.000 1.181 13 H CA -0.551 55.516 56.048 0.032 0.000 1.146 13 H CB 1.659 31.294 29.762 -0.211 0.000 1.839 13 H HN -0.078 nan 8.280 nan 0.000 0.557 14 c N 1.867 120.506 118.600 0.066 0.000 2.456 14 c HA 0.590 5.160 4.570 -0.001 0.000 0.325 14 c C -0.730 173.413 174.090 0.087 0.000 1.217 14 c CA -0.728 55.719 56.329 0.196 0.000 1.687 14 c CB -0.212 42.431 42.510 0.221 0.000 2.270 14 c HN 0.579 nan 8.230 nan 0.000 0.499 15 Y N 0.604 121.159 120.300 0.425 0.000 2.536 15 Y HA 0.759 5.308 4.550 -0.001 0.000 0.347 15 Y C 0.222 176.277 175.900 0.258 0.000 1.000 15 Y CA -0.893 57.456 58.100 0.415 0.000 1.051 15 Y CB 1.229 39.958 38.460 0.449 0.000 1.259 15 Y HN 0.574 nan 8.280 nan 0.000 0.468 16 R N 2.163 122.739 120.500 0.127 0.000 2.522 16 R HA 0.413 4.753 4.340 -0.001 0.000 0.283 16 R C -2.172 173.892 176.300 -0.394 0.000 1.074 16 R CA -0.661 55.202 56.100 -0.394 0.000 0.925 16 R CB 1.172 30.486 30.300 -1.642 0.000 1.205 16 R HN 0.620 nan 8.270 nan 0.000 0.436 17 F N 5.246 124.837 119.950 -0.598 0.000 2.404 17 F HA 0.494 5.020 4.527 -0.001 0.000 0.345 17 F C -1.508 173.753 175.800 -0.898 0.000 1.110 17 F CA -0.763 56.803 58.000 -0.724 0.000 1.130 17 F CB 0.592 39.031 39.000 -0.934 0.000 1.129 17 F HN 0.398 nan 8.300 nan 0.000 0.500 18 F N 5.059 124.126 119.950 -1.472 0.000 2.375 18 F HA 0.263 4.789 4.527 -0.001 0.000 0.361 18 F C 0.534 175.401 175.800 -1.554 0.000 1.117 18 F CA -0.793 56.370 58.000 -1.395 0.000 1.037 18 F CB 0.789 38.871 39.000 -1.530 0.000 1.192 18 F HN 0.410 nan 8.300 nan 0.000 0.452 19 N N 2.660 120.709 118.700 -1.086 0.000 3.254 19 N HA 0.122 4.861 4.740 -0.001 0.000 0.308 19 N C -1.075 174.331 175.510 -0.172 0.000 1.281 19 N CA 0.225 52.949 53.050 -0.543 0.000 1.212 19 N CB -0.004 38.350 38.487 -0.222 0.000 1.478 19 N HN 0.485 nan 8.380 nan 0.000 0.548 20 T N 1.306 115.795 114.554 -0.108 0.000 3.011 20 T HA 0.287 4.637 4.350 -0.001 0.000 0.303 20 T C 0.112 174.893 174.700 0.135 0.000 0.997 20 T CA -0.620 61.506 62.100 0.043 0.000 1.007 20 T CB 1.163 70.089 68.868 0.096 0.000 1.017 20 T HN 0.083 nan 8.240 nan 0.000 0.443 21 L N 3.051 124.344 121.223 0.116 0.000 2.513 21 L HA 0.440 4.780 4.340 -0.001 0.000 0.272 21 L C 0.842 177.811 176.870 0.165 0.000 1.187 21 L CA 0.492 55.415 54.840 0.138 0.000 0.895 21 L CB 0.451 42.570 42.059 0.100 0.000 1.147 21 L HN 0.661 nan 8.230 nan 0.000 0.483 22 T N 0.719 115.411 114.554 0.228 0.000 2.711 22 T HA 0.357 4.707 4.350 -0.001 0.000 0.302 22 T C -0.403 174.480 174.700 0.305 0.000 1.373 22 T CA -0.330 61.874 62.100 0.174 0.000 1.000 22 T CB 1.485 70.380 68.868 0.045 0.000 1.483 22 T HN 0.689 nan 8.240 nan 0.000 0.499 23 T N -0.386 114.242 114.554 0.123 0.000 2.828 23 T HA 0.231 4.580 4.350 -0.001 0.000 0.290 23 T C 1.002 175.489 174.700 -0.355 0.000 1.019 23 T CA -0.234 61.905 62.100 0.064 0.000 1.031 23 T CB 0.592 69.430 68.868 -0.050 0.000 1.001 23 T HN 0.766 nan 8.240 nan 0.000 0.531 24 W N 1.111 121.668 121.300 -1.238 0.000 2.335 24 W HA -0.099 4.561 4.660 -0.000 0.000 0.311 24 W C 2.333 178.308 176.519 -0.908 0.000 1.213 24 W CA 1.589 57.892 57.345 -1.738 0.000 1.274 24 W CB -0.203 27.952 29.460 -2.175 0.000 1.148 24 W HN 0.923 nan 8.180 nan 0.000 0.498 25 E N 0.027 120.014 120.200 -0.355 0.000 2.085 25 E HA -0.291 4.059 4.350 -0.001 0.000 0.194 25 E C 1.826 178.234 176.600 -0.321 0.000 0.994 25 E CA 1.832 58.091 56.400 -0.236 0.000 0.801 25 E CB -0.527 29.108 29.700 -0.107 0.000 0.743 25 E HN 0.261 nan 8.360 nan 0.000 0.453 26 N N -0.304 118.207 118.700 -0.315 0.000 2.142 26 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 26 N C 1.516 176.752 175.510 -0.456 0.000 1.023 26 N CA 1.482 54.358 53.050 -0.291 0.000 0.852 26 N CB -0.264 38.092 38.487 -0.218 0.000 0.998 26 N HN 0.188 nan 8.380 nan 0.000 0.424 27 A N -0.182 122.236 122.820 -0.670 0.000 1.908 27 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 27 A C 2.188 179.340 177.584 -0.720 0.000 1.181 27 A CA 1.834 53.271 52.037 -1.000 0.000 0.627 27 A CB -1.284 17.203 19.000 -0.855 0.000 0.818 27 A HN 0.681 nan 8.150 nan 0.000 0.445 28 H N -2.088 116.448 119.070 -0.890 0.000 2.293 28 H HA -0.252 4.303 4.556 -0.001 0.000 0.300 28 H C 2.214 177.278 175.328 -0.439 0.000 1.082 28 H CA 1.939 57.515 56.048 -0.787 0.000 1.308 28 H CB -0.173 28.902 29.762 -1.146 0.000 1.375 28 H HN 0.737 nan 8.280 nan 0.000 0.495 29 H N 0.428 119.210 119.070 -0.480 0.000 2.353 29 H HA -0.123 4.432 4.556 -0.001 0.000 0.298 29 H C 2.253 177.394 175.328 -0.311 0.000 1.103 29 H CA 2.060 57.866 56.048 -0.403 0.000 1.293 29 H CB 0.045 29.619 29.762 -0.313 0.000 1.372 29 H HN 0.371 nan 8.280 nan 0.000 0.501 30 E N -0.140 119.828 120.200 -0.386 0.000 2.028 30 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 30 E C 2.728 179.238 176.600 -0.148 0.000 0.988 30 E CA 1.161 57.354 56.400 -0.345 0.000 0.799 30 E CB -0.788 28.699 29.700 -0.354 0.000 0.755 30 E HN 0.511 nan 8.360 nan 0.000 0.447 31 c N 0.590 119.147 118.600 -0.071 0.000 2.393 31 c HA -0.123 4.446 4.570 -0.001 0.000 0.276 31 c C 2.899 177.073 174.090 0.139 0.000 1.215 31 c CA 0.696 57.121 56.329 0.160 0.000 1.743 31 c CB -1.025 41.559 42.510 0.123 0.000 2.044 31 c HN 0.204 nan 8.230 nan 0.000 0.464 32 V N 1.888 121.759 119.914 -0.072 0.000 2.490 32 V HA -0.181 3.939 4.120 -0.001 0.000 0.250 32 V C 2.559 178.572 176.094 -0.135 0.000 1.061 32 V CA 2.352 64.585 62.300 -0.113 0.000 1.064 32 V CB -0.909 30.768 31.823 -0.242 0.000 0.670 32 V HN 0.796 nan 8.190 nan 0.000 0.461 33 S N -0.864 114.681 115.700 -0.257 0.000 2.474 33 S HA -0.188 4.282 4.470 -0.001 0.000 0.235 33 S C 1.732 176.171 174.600 -0.268 0.000 0.997 33 S CA 1.101 59.098 58.200 -0.338 0.000 0.949 33 S CB -0.710 62.170 63.200 -0.532 0.000 0.766 33 S HN 0.640 nan 8.310 nan 0.000 0.517 34 Y N 2.550 122.824 120.300 -0.042 0.000 2.583 34 Y HA 0.270 4.819 4.550 -0.001 0.000 0.293 34 Y C 1.570 177.440 175.900 -0.050 0.000 1.157 34 Y CA 0.034 58.150 58.100 0.027 0.000 1.315 34 Y CB -0.442 38.145 38.460 0.211 0.000 1.021 34 Y HN 0.181 nan 8.280 nan 0.000 0.536 35 S N -0.243 115.482 115.700 0.041 0.000 2.566 35 S HA 0.051 4.521 4.470 -0.001 0.000 0.280 35 S C -0.197 174.384 174.600 -0.031 0.000 1.343 35 S CA -0.444 57.742 58.200 -0.023 0.000 1.036 35 S CB 0.804 63.979 63.200 -0.042 0.000 0.866 35 S HN 0.379 nan 8.310 nan 0.000 0.526 36 C N 2.632 121.907 119.300 -0.041 0.000 2.478 36 C HA 0.494 4.954 4.460 -0.001 0.000 0.334 36 C C 1.517 176.495 174.990 -0.021 0.000 1.106 36 C CA -0.649 58.352 59.018 -0.028 0.000 1.363 36 C CB 0.157 27.883 27.740 -0.023 0.000 1.941 36 C HN 0.971 nan 8.230 nan 0.000 0.436 37 S N 2.228 117.917 115.700 -0.018 0.000 2.428 37 S HA -0.131 4.338 4.470 -0.001 0.000 0.230 37 S C 2.024 176.621 174.600 -0.005 0.000 1.014 37 S CA 2.319 60.512 58.200 -0.012 0.000 0.957 37 S CB -0.014 63.178 63.200 -0.013 0.000 0.784 37 S HN 1.004 nan 8.310 nan 0.000 0.499 38 T N -0.372 114.179 114.554 -0.005 0.000 2.915 38 T HA 0.092 4.442 4.350 -0.001 0.000 0.269 38 T C 1.312 176.014 174.700 0.003 0.000 1.071 38 T CA 0.845 62.944 62.100 -0.002 0.000 1.132 38 T CB -0.236 68.630 68.868 -0.003 0.000 0.878 38 T HN 0.392 nan 8.240 nan 0.000 0.479 39 L N 0.607 121.835 121.223 0.008 0.000 2.959 39 L HA 0.361 4.701 4.340 -0.001 0.000 0.259 39 L C -0.061 176.833 176.870 0.041 0.000 1.185 39 L CA -0.392 54.462 54.840 0.023 0.000 0.998 39 L CB -0.161 41.917 42.059 0.031 0.000 1.337 39 L HN 0.162 nan 8.230 nan 0.000 0.555 40 N N 0.415 119.128 118.700 0.021 0.000 2.727 40 N HA -0.143 4.596 4.740 -0.001 0.000 0.249 40 N C -0.447 175.071 175.510 0.013 0.000 1.048 40 N CA 0.433 53.494 53.050 0.018 0.000 0.714 40 N CB -1.356 37.148 38.487 0.028 0.000 0.959 40 N HN 0.041 nan 8.380 nan 0.000 0.544 41 V N 0.911 120.816 119.914 -0.016 0.000 2.333 41 V HA 0.204 4.324 4.120 -0.001 0.000 0.274 41 V C 1.043 177.054 176.094 -0.137 0.000 1.028 41 V CA -0.658 61.582 62.300 -0.100 0.000 0.851 41 V CB 1.531 33.297 31.823 -0.095 0.000 1.000 41 V HN 0.208 nan 8.190 nan 0.000 0.456 42 R N 3.635 124.035 120.500 -0.167 0.000 2.265 42 R HA 0.459 4.798 4.340 -0.001 0.000 0.314 42 R C -0.047 176.157 176.300 -0.161 0.000 1.053 42 R CA 0.029 56.057 56.100 -0.120 0.000 0.931 42 R CB 0.989 31.243 30.300 -0.077 0.000 1.024 42 R HN 0.675 nan 8.270 nan 0.000 0.457 43 S N 2.840 118.490 115.700 -0.083 0.000 2.475 43 S HA 0.390 4.859 4.470 -0.001 0.000 0.298 43 S C -1.243 173.383 174.600 0.043 0.000 1.119 43 S CA -0.590 57.602 58.200 -0.015 0.000 1.085 43 S CB 1.254 64.508 63.200 0.091 0.000 1.028 43 S HN 0.780 nan 8.310 nan 0.000 0.489 44 D N 2.123 122.566 120.400 0.072 0.000 2.692 44 D HA 0.305 4.944 4.640 -0.001 0.000 0.290 44 D C -0.823 175.527 176.300 0.084 0.000 1.281 44 D CA -0.529 53.519 54.000 0.080 0.000 0.804 44 D CB 1.089 41.931 40.800 0.070 0.000 1.331 44 D HN 0.525 nan 8.370 nan 0.000 0.432 45 L N 0.809 122.063 121.223 0.053 0.000 2.483 45 L HA 0.151 4.490 4.340 -0.001 0.000 0.275 45 L C 0.949 177.839 176.870 0.034 0.000 1.220 45 L CA -0.297 54.557 54.840 0.024 0.000 0.833 45 L CB 0.683 42.684 42.059 -0.096 0.000 1.102 45 L HN 0.184 nan 8.230 nan 0.000 0.490 46 V N 2.792 122.725 119.914 0.032 0.000 2.655 46 V HA 0.105 4.225 4.120 -0.001 0.000 0.300 46 V C 0.443 176.436 176.094 -0.168 0.000 1.044 46 V CA -0.038 62.251 62.300 -0.018 0.000 1.095 46 V CB 1.293 33.150 31.823 0.057 0.000 0.952 46 V HN 0.879 nan 8.190 nan 0.000 0.485 47 S N 6.046 121.502 115.700 -0.407 0.000 2.549 47 S HA 0.785 5.255 4.470 -0.001 0.000 0.297 47 S C -0.890 173.190 174.600 -0.866 0.000 1.115 47 S CA -0.770 56.697 58.200 -1.222 0.000 1.059 47 S CB 1.883 64.362 63.200 -1.201 0.000 1.046 47 S HN 0.725 nan 8.310 nan 0.000 0.506 48 V N 2.857 122.108 119.914 -1.106 0.000 2.407 48 V HA 0.404 4.523 4.120 -0.001 0.000 0.291 48 V C -0.630 175.348 176.094 -0.193 0.000 1.018 48 V CA -0.543 61.647 62.300 -0.184 0.000 0.842 48 V CB 1.055 33.142 31.823 0.441 0.000 0.996 48 V HN 1.118 nan 8.190 nan 0.000 0.426 49 H N 1.607 120.725 119.070 0.080 0.000 2.923 49 H HA 0.442 4.997 4.556 -0.001 0.000 0.268 49 H C 0.572 175.887 175.328 -0.022 0.000 1.148 49 H CA 0.539 56.667 56.048 0.132 0.000 1.146 49 H CB 0.963 30.774 29.762 0.081 0.000 1.607 49 H HN 0.729 nan 8.280 nan 0.000 0.566 50 S N -1.501 114.009 115.700 -0.316 0.000 2.595 50 S HA 0.531 5.001 4.470 -0.001 0.000 0.270 50 S C 0.887 174.917 174.600 -0.950 0.000 1.145 50 S CA -0.440 57.426 58.200 -0.556 0.000 0.825 50 S CB 1.077 64.191 63.200 -0.143 0.000 1.107 50 S HN 0.050 nan 8.310 nan 0.000 0.461 51 A N 1.083 123.500 122.820 -0.671 0.000 1.978 51 A HA 0.257 4.576 4.320 -0.001 0.000 0.220 51 A C 2.274 179.776 177.584 -0.137 0.000 1.170 51 A CA 2.173 54.023 52.037 -0.313 0.000 0.636 51 A CB -1.552 17.430 19.000 -0.029 0.000 0.810 51 A HN 1.643 nan 8.150 nan 0.000 0.448 52 A N -0.407 122.356 122.820 -0.095 0.000 1.902 52 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 52 A C 2.042 179.657 177.584 0.052 0.000 1.181 52 A CA 1.775 53.811 52.037 -0.002 0.000 0.623 52 A CB -0.502 18.500 19.000 0.004 0.000 0.818 52 A HN 0.663 nan 8.150 nan 0.000 0.443 53 E N -0.845 119.368 120.200 0.022 0.000 2.106 53 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 53 E C 2.154 178.875 176.600 0.202 0.000 0.984 53 E CA 1.294 57.760 56.400 0.111 0.000 0.806 53 E CB -0.122 29.645 29.700 0.110 0.000 0.750 53 E HN 0.590 nan 8.360 nan 0.000 0.458 54 Q N 0.866 120.748 119.800 0.137 0.000 2.014 54 Q HA -0.210 4.129 4.340 -0.001 0.000 0.207 54 Q C 1.923 178.090 176.000 0.279 0.000 0.993 54 Q CA 2.583 58.546 55.803 0.266 0.000 0.850 54 Q CB -0.681 28.132 28.738 0.125 0.000 0.916 54 Q HN 0.323 nan 8.270 nan 0.000 0.417 55 A N -0.812 122.113 122.820 0.174 0.000 1.902 55 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 55 A C 2.089 179.805 177.584 0.220 0.000 1.181 55 A CA 1.549 53.703 52.037 0.195 0.000 0.623 55 A CB -1.181 17.888 19.000 0.115 0.000 0.818 55 A HN 0.675 nan 8.150 nan 0.000 0.443 56 Y N 0.542 120.899 120.300 0.096 0.000 2.128 56 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 56 Y C 2.305 178.259 175.900 0.089 0.000 1.154 56 Y CA 2.224 60.343 58.100 0.031 0.000 1.149 56 Y CB -0.232 38.173 38.460 -0.092 0.000 0.976 56 Y HN 0.076 nan 8.280 nan 0.000 0.505 57 V N -0.075 119.920 119.914 0.135 0.000 2.323 57 V HA -0.253 3.867 4.120 -0.001 0.000 0.244 57 V C 2.112 178.385 176.094 0.300 0.000 1.041 57 V CA 1.912 64.314 62.300 0.169 0.000 1.025 57 V CB -1.044 30.985 31.823 0.343 0.000 0.656 57 V HN 0.516 nan 8.190 nan 0.000 0.451 58 F N 2.128 122.317 119.950 0.399 0.000 2.069 58 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 58 F C 2.375 178.244 175.800 0.115 0.000 1.113 58 F CA 2.068 60.315 58.000 0.411 0.000 1.214 58 F CB -0.472 38.668 39.000 0.234 0.000 0.978 58 F HN 0.183 nan 8.300 nan 0.000 0.474 59 N N -0.578 118.108 118.700 -0.023 0.000 2.223 59 N HA -0.230 4.510 4.740 -0.001 0.000 0.185 59 N C 1.850 177.226 175.510 -0.224 0.000 1.016 59 N CA 1.375 54.309 53.050 -0.192 0.000 0.863 59 N CB -0.978 37.472 38.487 -0.063 0.000 0.983 59 N HN 0.419 nan 8.380 nan 0.000 0.429 60 Y N 0.768 120.831 120.300 -0.396 0.000 2.114 60 Y HA -0.214 4.335 4.550 -0.001 0.000 0.284 60 Y C 2.251 177.938 175.900 -0.356 0.000 1.143 60 Y CA 1.205 59.060 58.100 -0.407 0.000 1.135 60 Y CB -1.030 37.093 38.460 -0.563 0.000 0.980 60 Y HN 0.160 nan 8.280 nan 0.000 0.499 61 W N 2.082 122.920 121.300 -0.771 0.000 2.333 61 W HA -0.192 4.467 4.660 -0.001 0.000 0.316 61 W C 2.009 177.994 176.519 -0.891 0.000 1.215 61 W CA 2.364 59.012 57.345 -1.161 0.000 1.278 61 W CB -0.575 28.376 29.460 -0.847 0.000 1.154 61 W HN -0.088 nan 8.180 nan 0.000 0.486 62 R N 0.231 120.181 120.500 -0.916 0.000 2.189 62 R HA 0.060 4.400 4.340 -0.001 0.000 0.218 62 R C 2.403 178.373 176.300 -0.549 0.000 1.074 62 R CA 1.212 56.721 56.100 -0.985 0.000 0.991 62 R CB -1.746 27.871 30.300 -1.139 0.000 0.883 62 R HN 0.434 nan 8.270 nan 0.000 0.457 63 G N 0.396 108.960 108.800 -0.393 0.000 2.443 63 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.219 63 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.219 63 G C 1.459 176.250 174.900 -0.182 0.000 1.131 63 G CA 0.285 45.251 45.100 -0.223 0.000 0.775 63 G HN 0.262 nan 8.290 nan 0.000 0.547 64 I N -0.512 119.920 120.570 -0.231 0.000 2.810 64 I HA 0.144 4.313 4.170 -0.001 0.000 0.262 64 I C 0.148 176.206 176.117 -0.098 0.000 1.131 64 I CA 0.081 61.313 61.300 -0.113 0.000 1.453 64 I CB 0.439 38.437 38.000 -0.003 0.000 1.161 64 I HN -0.049 nan 8.210 nan 0.000 0.444 65 D N 0.318 120.584 120.400 -0.223 0.000 2.427 65 D HA 0.138 4.778 4.640 -0.001 0.000 0.226 65 D C 0.752 176.883 176.300 -0.282 0.000 1.076 65 D CA -0.165 53.765 54.000 -0.117 0.000 0.849 65 D CB 1.068 41.927 40.800 0.099 0.000 1.052 65 D HN 0.062 nan 8.370 nan 0.000 0.515 66 S N 2.417 118.011 115.700 -0.177 0.000 2.556 66 S HA 0.075 4.545 4.470 -0.001 0.000 0.216 66 S C 0.675 175.173 174.600 -0.169 0.000 0.970 66 S CA -0.384 57.698 58.200 -0.197 0.000 0.912 66 S CB -0.160 62.957 63.200 -0.137 0.000 0.790 66 S HN 0.495 nan 8.310 nan 0.000 0.504 67 Q N 1.501 121.227 119.800 -0.123 0.000 2.373 67 Q HA 0.540 4.880 4.340 -0.001 0.000 0.255 67 Q C -0.004 175.861 176.000 -0.226 0.000 0.980 67 Q CA -0.177 55.557 55.803 -0.116 0.000 0.882 67 Q CB 0.649 29.366 28.738 -0.035 0.000 1.249 67 Q HN 0.485 nan 8.270 nan 0.000 0.438 68 A N 1.490 124.118 122.820 -0.320 0.000 2.520 68 A HA 0.544 4.864 4.320 -0.001 0.000 0.245 68 A C 0.525 177.924 177.584 -0.307 0.000 1.072 68 A CA 0.858 52.490 52.037 -0.674 0.000 0.761 68 A CB -0.110 18.620 19.000 -0.449 0.000 1.004 68 A HN 0.822 nan 8.150 nan 0.000 0.499 69 G N 1.226 109.916 108.800 -0.183 0.000 2.345 69 G HA2 0.483 4.443 3.960 -0.001 0.000 0.285 69 G HA3 0.483 4.443 3.960 -0.001 0.000 0.285 69 G C -1.542 173.599 174.900 0.402 0.000 1.297 69 G CA -0.690 44.493 45.100 0.137 0.000 0.875 69 G HN 0.849 nan 8.290 nan 0.000 0.506 70 Q N -1.551 118.386 119.800 0.227 0.000 2.528 70 Q HA 0.825 5.164 4.340 -0.001 0.000 0.289 70 Q C -1.183 174.598 176.000 -0.364 0.000 1.091 70 Q CA -0.719 55.134 55.803 0.085 0.000 0.797 70 Q CB 2.732 31.408 28.738 -0.103 0.000 1.466 70 Q HN 0.784 nan 8.270 nan 0.000 0.436 71 L N 0.523 121.347 121.223 -0.664 0.000 2.372 71 L HA 0.559 4.899 4.340 -0.001 0.000 0.274 71 L C -1.782 174.834 176.870 -0.424 0.000 0.988 71 L CA -0.141 54.194 54.840 -0.841 0.000 0.833 71 L CB 0.925 42.045 42.059 -1.564 0.000 1.236 71 L HN 0.661 nan 8.230 nan 0.000 0.410 72 W N 6.471 127.690 121.300 -0.135 0.000 2.223 72 W HA 0.387 5.046 4.660 -0.001 0.000 0.334 72 W C 0.492 176.951 176.519 -0.100 0.000 1.334 72 W CA -0.451 56.896 57.345 0.003 0.000 1.246 72 W CB 0.488 29.981 29.460 0.056 0.000 1.184 72 W HN 0.469 nan 8.180 nan 0.000 0.563 73 I N -0.236 120.512 120.570 0.296 0.000 3.170 73 I HA 0.759 4.929 4.170 -0.001 0.000 0.312 73 I C 0.976 177.344 176.117 0.419 0.000 1.085 73 I CA -1.349 60.051 61.300 0.167 0.000 0.999 73 I CB 1.636 39.623 38.000 -0.021 0.000 1.233 73 I HN 0.510 nan 8.210 nan 0.000 0.467 74 G N 2.188 111.247 108.800 0.431 0.000 3.374 74 G HA2 0.309 4.269 3.960 -0.001 0.000 0.252 74 G HA3 0.309 4.269 3.960 -0.001 0.000 0.252 74 G C -0.305 175.014 174.900 0.697 0.000 1.326 74 G CA 0.038 45.428 45.100 0.482 0.000 1.133 74 G HN 0.377 nan 8.290 nan 0.000 0.528 75 L N 1.377 122.916 121.223 0.527 0.000 2.295 75 L HA 0.727 5.066 4.340 -0.001 0.000 0.285 75 L C -0.785 176.354 176.870 0.448 0.000 1.035 75 L CA -1.223 53.725 54.840 0.180 0.000 0.806 75 L CB 1.092 42.904 42.059 -0.410 0.000 1.214 75 L HN 0.307 nan 8.230 nan 0.000 0.426 76 Y N 1.988 122.419 120.300 0.218 0.000 2.592 76 Y HA 0.552 5.102 4.550 -0.001 0.000 0.334 76 Y C -1.216 174.551 175.900 -0.222 0.000 1.136 76 Y CA -2.185 55.908 58.100 -0.012 0.000 1.042 76 Y CB 1.004 39.271 38.460 -0.321 0.000 1.325 76 Y HN 0.596 nan 8.280 nan 0.000 0.457 77 D N 1.448 121.422 120.400 -0.709 0.000 2.819 77 D HA 0.136 4.775 4.640 -0.001 0.000 0.326 77 D C 0.592 176.502 176.300 -0.650 0.000 1.408 77 D CA -0.403 53.053 54.000 -0.907 0.000 0.811 77 D CB 0.545 40.437 40.800 -1.514 0.000 1.148 77 D HN 0.754 nan 8.370 nan 0.000 0.457 78 K N -0.073 119.973 120.400 -0.589 0.000 2.032 78 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 78 K C 1.067 177.360 176.600 -0.511 0.000 1.048 78 K CA 1.526 57.515 56.287 -0.497 0.000 0.927 78 K CB -0.107 32.193 32.500 -0.332 0.000 0.712 78 K HN 0.105 nan 8.250 nan 0.000 0.441 79 Y N 0.260 120.362 120.300 -0.330 0.000 2.263 79 Y HA 0.016 4.566 4.550 -0.001 0.000 0.292 79 Y C 0.491 176.268 175.900 -0.206 0.000 1.130 79 Y CA 0.703 58.674 58.100 -0.215 0.000 1.179 79 Y CB 0.339 38.686 38.460 -0.188 0.000 0.998 79 Y HN 0.025 nan 8.280 nan 0.000 0.532 80 N N 1.050 119.665 118.700 -0.141 0.000 2.609 80 N HA 0.062 4.802 4.740 -0.001 0.000 0.268 80 N C -1.302 174.052 175.510 -0.259 0.000 1.106 80 N CA -0.340 52.618 53.050 -0.153 0.000 0.823 80 N CB 1.419 39.843 38.487 -0.105 0.000 1.263 80 N HN 0.075 nan 8.380 nan 0.000 0.533 81 E N 0.532 120.581 120.200 -0.251 0.000 2.465 81 E HA 0.203 4.552 4.350 -0.001 0.000 0.260 81 E C 1.253 177.694 176.600 -0.265 0.000 0.980 81 E CA 1.390 57.612 56.400 -0.297 0.000 0.927 81 E CB 0.105 29.674 29.700 -0.217 0.000 0.934 81 E HN 0.782 nan 8.360 nan 0.000 0.459 82 G N 4.347 112.943 108.800 -0.340 0.000 2.225 82 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.254 82 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.254 82 G C -0.233 174.602 174.900 -0.108 0.000 0.988 82 G CA 0.251 45.243 45.100 -0.179 0.000 0.625 82 G HN 0.606 nan 8.290 nan 0.000 0.527 83 D N 0.898 121.173 120.400 -0.208 0.000 2.485 83 D HA 0.509 5.148 4.640 -0.001 0.000 0.256 83 D C 0.120 176.328 176.300 -0.154 0.000 1.141 83 D CA -0.388 53.560 54.000 -0.087 0.000 0.942 83 D CB -0.153 40.599 40.800 -0.080 0.000 1.003 83 D HN 0.185 nan 8.370 nan 0.000 0.507 84 F N 1.730 121.664 119.950 -0.028 0.000 2.471 84 F HA 0.259 4.785 4.527 -0.001 0.000 0.353 84 F C 1.218 176.945 175.800 -0.121 0.000 1.113 84 F CA -0.390 57.575 58.000 -0.059 0.000 1.262 84 F CB 0.585 39.632 39.000 0.078 0.000 1.146 84 F HN 0.189 nan 8.300 nan 0.000 0.578 85 I N -1.151 119.419 120.570 0.000 0.000 2.934 85 I HA 0.558 4.727 4.170 -0.001 0.000 0.306 85 I C -1.603 174.574 176.117 0.101 0.000 1.110 85 I CA -1.265 60.040 61.300 0.008 0.000 1.019 85 I CB 1.896 39.912 38.000 0.026 0.000 1.227 85 I HN 0.450 nan 8.210 nan 0.000 0.434 86 W N 2.204 123.691 121.300 0.311 0.000 2.315 86 W HA 0.374 5.033 4.660 -0.000 0.000 0.316 86 W C 1.619 178.343 176.519 0.342 0.000 1.211 86 W CA -0.311 57.219 57.345 0.308 0.000 1.201 86 W CB 1.675 31.279 29.460 0.240 0.000 1.184 86 W HN 0.731 nan 8.180 nan 0.000 0.544 87 T N -2.430 112.469 114.554 0.576 0.000 2.833 87 T HA -0.280 4.070 4.350 -0.001 0.000 0.269 87 T C 1.069 175.963 174.700 0.322 0.000 1.054 87 T CA 1.667 63.995 62.100 0.381 0.000 1.135 87 T CB -0.278 68.604 68.868 0.023 0.000 0.869 87 T HN 0.521 nan 8.240 nan 0.000 0.466 88 D N 1.333 121.909 120.400 0.293 0.000 2.371 88 D HA 0.197 4.837 4.640 -0.001 0.000 0.234 88 D C 1.683 178.106 176.300 0.204 0.000 1.049 88 D CA 0.583 54.702 54.000 0.197 0.000 0.907 88 D CB -0.997 39.866 40.800 0.106 0.000 0.891 88 D HN 0.618 nan 8.370 nan 0.000 0.531 89 G N 0.061 109.025 108.800 0.274 0.000 2.212 89 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.266 89 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.266 89 G C 0.463 175.513 174.900 0.251 0.000 0.978 89 G CA 0.603 45.843 45.100 0.233 0.000 0.632 89 G HN 0.903 nan 8.290 nan 0.000 0.537 90 S N -0.136 115.744 115.700 0.300 0.000 2.585 90 S HA 0.578 5.047 4.470 -0.001 0.000 0.273 90 S C 0.330 175.239 174.600 0.515 0.000 1.339 90 S CA 0.086 58.475 58.200 0.315 0.000 1.028 90 S CB 1.379 64.721 63.200 0.238 0.000 0.906 90 S HN 0.510 nan 8.310 nan 0.000 0.528 91 K N 1.182 121.840 120.400 0.430 0.000 2.270 91 K HA 0.364 4.684 4.320 -0.001 0.000 0.276 91 K C -0.834 176.147 176.600 0.635 0.000 1.023 91 K CA -0.623 55.921 56.287 0.428 0.000 0.955 91 K CB 0.759 33.427 32.500 0.280 0.000 0.975 91 K HN 0.449 nan 8.250 nan 0.000 0.471 92 V N 3.116 123.323 119.914 0.488 0.000 2.427 92 V HA 0.123 4.242 4.120 -0.001 0.000 0.268 92 V C 0.906 177.241 176.094 0.402 0.000 1.046 92 V CA 0.452 63.036 62.300 0.472 0.000 0.970 92 V CB 0.674 32.599 31.823 0.171 0.000 1.001 92 V HN 1.094 nan 8.190 nan 0.000 0.476 93 G N 3.451 112.535 108.800 0.474 0.000 2.531 93 G HA2 0.060 4.019 3.960 -0.001 0.000 0.210 93 G HA3 0.060 4.019 3.960 -0.001 0.000 0.210 93 G C 0.145 175.238 174.900 0.322 0.000 1.547 93 G CA -0.203 45.110 45.100 0.354 0.000 0.740 93 G HN 0.533 nan 8.290 nan 0.000 0.611 94 Y N 3.246 123.693 120.300 0.246 0.000 2.717 94 Y HA 0.347 4.896 4.550 -0.001 0.000 0.330 94 Y C 0.523 176.489 175.900 0.111 0.000 1.217 94 Y CA 0.607 58.797 58.100 0.150 0.000 1.506 94 Y CB 0.513 39.077 38.460 0.174 0.000 1.268 94 Y HN 0.356 nan 8.280 nan 0.000 0.561 95 T N 3.658 117.718 114.554 -0.824 0.000 2.896 95 T HA 0.419 4.768 4.350 -0.001 0.000 0.297 95 T C -0.785 172.823 174.700 -1.819 0.000 1.108 95 T CA -1.249 60.076 62.100 -1.291 0.000 1.004 95 T CB 1.955 70.422 68.868 -0.668 0.000 1.159 95 T HN 0.672 nan 8.240 nan 0.000 0.499 96 K N 1.185 120.146 120.400 -2.397 0.000 3.350 96 K HA 0.193 4.513 4.320 -0.001 0.000 0.167 96 K C -1.306 174.565 176.600 -1.215 0.000 1.058 96 K CA -0.643 54.696 56.287 -1.580 0.000 0.783 96 K CB 0.492 32.207 32.500 -1.309 0.000 0.872 96 K HN 0.716 nan 8.250 nan 0.000 0.561 97 W N 1.596 122.504 121.300 -0.654 0.000 2.322 97 W HA 0.156 4.815 4.660 -0.001 0.000 0.328 97 W C 1.003 177.404 176.519 -0.196 0.000 1.395 97 W CA -0.521 56.670 57.345 -0.257 0.000 1.267 97 W CB 0.479 29.841 29.460 -0.164 0.000 1.259 97 W HN 0.329 nan 8.180 nan 0.000 0.560 98 A N 3.461 126.395 122.820 0.189 0.000 2.448 98 A HA 0.436 4.756 4.320 -0.001 0.000 0.239 98 A C 0.811 178.444 177.584 0.082 0.000 1.080 98 A CA -0.008 52.082 52.037 0.087 0.000 0.779 98 A CB -0.174 18.893 19.000 0.111 0.000 1.026 98 A HN 0.815 nan 8.150 nan 0.000 0.499 99 G N -0.818 107.997 108.800 0.025 0.000 2.305 99 G HA2 0.502 4.462 3.960 -0.001 0.000 0.243 99 G HA3 0.502 4.462 3.960 -0.001 0.000 0.243 99 G C 1.214 176.125 174.900 0.017 0.000 1.288 99 G CA 0.511 45.618 45.100 0.011 0.000 0.901 99 G HN 2.357 nan 8.290 nan 0.000 0.516 100 G N 0.925 109.726 108.800 0.001 0.000 2.159 100 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.256 100 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.256 100 G C 0.294 175.183 174.900 -0.018 0.000 0.977 100 G CA 0.604 45.700 45.100 -0.006 0.000 0.652 100 G HN 0.824 nan 8.290 nan 0.000 0.531 101 Q N -0.011 119.773 119.800 -0.027 0.000 2.348 101 Q HA 0.585 4.924 4.340 -0.001 0.000 0.271 101 Q C -2.657 173.070 176.000 -0.455 0.000 1.067 101 Q CA -1.966 53.773 55.803 -0.106 0.000 0.839 101 Q CB 2.483 31.292 28.738 0.119 0.000 1.354 101 Q HN 0.298 nan 8.270 nan 0.000 0.447 102 P HA 0.151 nan 4.420 nan 0.000 0.286 102 P C -0.391 176.759 177.300 -0.251 0.000 1.269 102 P CA -0.208 62.494 63.100 -0.663 0.000 0.787 102 P CB 0.875 31.897 31.700 -1.129 0.000 0.920 103 D N 1.031 121.391 120.400 -0.067 0.000 2.433 103 D HA -0.029 4.610 4.640 -0.001 0.000 0.211 103 D C 0.457 176.791 176.300 0.057 0.000 1.114 103 D CA -0.448 53.556 54.000 0.008 0.000 0.837 103 D CB -0.863 39.978 40.800 0.068 0.000 0.984 103 D HN 0.232 nan 8.370 nan 0.000 0.505 104 N N 0.155 118.899 118.700 0.075 0.000 2.727 104 N HA -0.243 4.497 4.740 -0.001 0.000 0.249 104 N C -0.977 174.583 175.510 0.083 0.000 1.048 104 N CA 0.429 53.514 53.050 0.057 0.000 0.714 104 N CB -1.804 36.666 38.487 -0.029 0.000 0.959 104 N HN 0.511 nan 8.380 nan 0.000 0.544 105 W N 1.351 122.653 121.300 0.004 0.000 2.343 105 W HA 0.148 4.807 4.660 -0.001 0.000 0.337 105 W C 1.282 177.805 176.519 0.008 0.000 1.320 105 W CA 1.094 58.444 57.345 0.009 0.000 1.290 105 W CB -0.062 29.416 29.460 0.030 0.000 1.206 105 W HN 0.489 nan 8.180 nan 0.000 0.565 106 N N 3.537 121.608 118.700 -1.050 0.000 2.741 106 N HA -0.355 4.384 4.740 -0.001 0.000 0.250 106 N C 0.440 175.707 175.510 -0.404 0.000 1.115 106 N CA 1.619 54.111 53.050 -0.930 0.000 0.724 106 N CB -1.821 35.848 38.487 -1.364 0.000 1.090 106 N HN 0.705 nan 8.380 nan 0.000 0.558 107 N N -2.045 116.496 118.700 -0.265 0.000 2.693 107 N HA -0.234 4.505 4.740 -0.001 0.000 0.249 107 N C -0.172 175.260 175.510 -0.130 0.000 1.119 107 N CA 1.569 54.520 53.050 -0.165 0.000 0.717 107 N CB -1.292 37.103 38.487 -0.154 0.000 1.071 107 N HN 0.757 nan 8.380 nan 0.000 0.555 108 A N -0.517 122.247 122.820 -0.093 0.000 2.573 108 A HA 0.295 4.614 4.320 -0.001 0.000 0.269 108 A C -0.357 177.242 177.584 0.025 0.000 0.901 108 A CA -0.425 51.586 52.037 -0.044 0.000 1.066 108 A CB 0.487 19.473 19.000 -0.023 0.000 1.221 108 A HN 0.317 nan 8.150 nan 0.000 0.483 109 E N 0.710 120.922 120.200 0.020 0.000 2.186 109 E HA 0.319 4.669 4.350 -0.001 0.000 0.255 109 E C -1.173 175.374 176.600 -0.088 0.000 0.881 109 E CA -0.470 55.966 56.400 0.060 0.000 0.752 109 E CB 1.231 31.053 29.700 0.204 0.000 1.176 109 E HN 0.171 nan 8.360 nan 0.000 0.421 110 D N 1.619 121.770 120.400 -0.415 0.000 2.479 110 D HA 0.106 4.746 4.640 -0.001 0.000 0.218 110 D C -0.880 175.016 176.300 -0.672 0.000 1.177 110 D CA 0.233 53.831 54.000 -0.670 0.000 0.830 110 D CB 0.354 40.598 40.800 -0.928 0.000 1.014 110 D HN 0.393 nan 8.370 nan 0.000 0.503 111 Y N -0.156 120.153 120.300 0.014 0.000 2.386 111 Y HA 0.545 5.095 4.550 -0.001 0.000 0.334 111 Y C 0.877 176.900 175.900 0.205 0.000 1.002 111 Y CA -1.409 56.531 58.100 -0.266 0.000 1.068 111 Y CB 2.083 40.105 38.460 -0.729 0.000 1.203 111 Y HN -0.202 nan 8.280 nan 0.000 0.443 112 G N 2.383 111.406 108.800 0.372 0.000 2.420 112 G HA2 0.569 4.528 3.960 -0.001 0.000 0.284 112 G HA3 0.569 4.528 3.960 -0.001 0.000 0.284 112 G C -1.203 173.968 174.900 0.452 0.000 1.177 112 G CA -0.429 44.872 45.100 0.336 0.000 0.841 112 G HN 0.640 nan 8.290 nan 0.000 0.527 113 Q N 0.433 120.393 119.800 0.266 0.000 2.426 113 Q HA 0.397 4.736 4.340 -0.001 0.000 0.278 113 Q C -1.435 174.713 176.000 0.246 0.000 1.007 113 Q CA -0.974 54.932 55.803 0.172 0.000 0.850 113 Q CB 1.305 30.025 28.738 -0.029 0.000 1.427 113 Q HN 0.460 nan 8.270 nan 0.000 0.391 114 F N 1.342 121.285 119.950 -0.011 0.000 2.471 114 F HA 0.348 4.875 4.527 -0.001 0.000 0.353 114 F C 1.054 177.003 175.800 0.248 0.000 1.113 114 F CA -0.847 57.273 58.000 0.198 0.000 1.262 114 F CB 0.937 40.135 39.000 0.331 0.000 1.146 114 F HN 0.310 nan 8.300 nan 0.000 0.578 115 R N 1.892 122.679 120.500 0.479 0.000 2.615 115 R HA 0.051 4.391 4.340 -0.001 0.000 0.270 115 R C 1.362 178.054 176.300 0.653 0.000 1.081 115 R CA -0.506 55.857 56.100 0.437 0.000 1.154 115 R CB 0.471 30.896 30.300 0.209 0.000 1.063 115 R HN 0.712 nan 8.270 nan 0.000 0.519 116 H N -0.588 118.778 119.070 0.493 0.000 2.547 116 H HA -0.018 4.538 4.556 -0.001 0.000 0.272 116 H C 0.097 175.573 175.328 0.246 0.000 0.989 116 H CA 0.600 56.802 56.048 0.257 0.000 1.214 116 H CB -0.015 29.746 29.762 -0.001 0.000 1.389 116 H HN 0.484 nan 8.280 nan 0.000 0.577 117 T N -1.111 113.285 114.554 -0.263 0.000 2.927 117 T HA 0.228 4.577 4.350 -0.001 0.000 0.281 117 T C 0.054 174.630 174.700 -0.206 0.000 0.998 117 T CA -0.607 61.330 62.100 -0.272 0.000 1.019 117 T CB 1.745 70.412 68.868 -0.336 0.000 1.061 117 T HN 0.354 nan 8.240 nan 0.000 0.518 118 E N 0.182 120.253 120.200 -0.215 0.000 2.210 118 E HA -0.201 4.148 4.350 -0.001 0.000 0.201 118 E C 0.979 177.311 176.600 -0.446 0.000 1.339 118 E CA 0.413 56.661 56.400 -0.253 0.000 0.699 118 E CB -2.039 27.552 29.700 -0.182 0.000 1.126 118 E HN 1.450 nan 8.360 nan 0.000 0.355 119 G N -0.559 107.791 108.800 -0.751 0.000 2.233 119 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.270 119 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.270 119 G C 0.833 174.840 174.900 -1.487 0.000 1.011 119 G CA 0.854 45.200 45.100 -1.258 0.000 0.762 119 G HN 1.629 nan 8.290 nan 0.000 0.511 120 G N -1.840 106.267 108.800 -1.154 0.000 2.203 120 G HA2 0.264 4.224 3.960 -0.001 0.000 0.231 120 G HA3 0.264 4.224 3.960 -0.001 0.000 0.231 120 G C 0.650 175.355 174.900 -0.326 0.000 1.058 120 G CA 0.860 45.672 45.100 -0.480 0.000 0.781 120 G HN 2.256 nan 8.290 nan 0.000 0.496 121 A N -0.374 122.323 122.820 -0.205 0.000 2.520 121 A HA 0.454 4.774 4.320 -0.001 0.000 0.235 121 A C 0.613 178.331 177.584 0.225 0.000 1.065 121 A CA 0.373 52.352 52.037 -0.098 0.000 0.764 121 A CB 0.229 19.164 19.000 -0.109 0.000 1.002 121 A HN 0.751 nan 8.150 nan 0.000 0.502 122 W N 1.105 122.358 121.300 -0.079 0.000 2.316 122 W HA 0.501 5.160 4.660 -0.001 0.000 0.321 122 W C 0.325 176.989 176.519 0.240 0.000 1.203 122 W CA -0.707 56.640 57.345 0.004 0.000 1.214 122 W CB 0.282 29.475 29.460 -0.445 0.000 1.169 122 W HN 0.807 nan 8.180 nan 0.000 0.561 123 N N 1.726 120.722 118.700 0.493 0.000 2.265 123 N HA 0.266 5.005 4.740 -0.001 0.000 0.300 123 N C -1.465 174.333 175.510 0.480 0.000 1.148 123 N CA -0.569 52.749 53.050 0.448 0.000 0.772 123 N CB 1.412 40.062 38.487 0.272 0.000 1.434 123 N HN 0.318 nan 8.380 nan 0.000 0.481 124 D N 0.935 121.582 120.400 0.410 0.000 2.175 124 D HA 0.369 5.008 4.640 -0.001 0.000 0.248 124 D C -0.609 175.888 176.300 0.328 0.000 1.047 124 D CA -0.247 53.977 54.000 0.372 0.000 0.883 124 D CB 0.975 41.968 40.800 0.321 0.000 1.180 124 D HN 0.421 nan 8.370 nan 0.000 0.438 125 N N -0.410 118.530 118.700 0.401 0.000 3.157 125 N HA 0.350 5.090 4.740 -0.001 0.000 0.291 125 N C -1.064 174.724 175.510 0.463 0.000 1.515 125 N CA -0.484 52.812 53.050 0.409 0.000 0.807 125 N CB 2.038 40.772 38.487 0.412 0.000 1.672 125 N HN 0.558 nan 8.380 nan 0.000 0.592 126 S N -0.801 115.174 115.700 0.458 0.000 2.758 126 S HA 0.658 5.128 4.470 -0.001 0.000 0.292 126 S C 0.911 175.801 174.600 0.482 0.000 1.131 126 S CA -0.003 58.445 58.200 0.413 0.000 0.997 126 S CB 1.144 64.535 63.200 0.319 0.000 1.111 126 S HN 0.627 nan 8.310 nan 0.000 0.552 127 A N -0.220 122.845 122.820 0.408 0.000 2.168 127 A HA 0.425 4.744 4.320 -0.001 0.000 0.215 127 A C 1.898 179.571 177.584 0.149 0.000 1.152 127 A CA 1.022 53.191 52.037 0.220 0.000 0.716 127 A CB -1.178 17.967 19.000 0.241 0.000 0.794 127 A HN 1.243 nan 8.150 nan 0.000 0.465 128 A N -0.907 122.034 122.820 0.201 0.000 2.267 128 A HA 0.659 4.979 4.320 -0.001 0.000 0.213 128 A C 1.284 178.998 177.584 0.217 0.000 1.192 128 A CA 0.623 52.763 52.037 0.171 0.000 0.851 128 A CB -0.445 18.645 19.000 0.150 0.000 0.881 128 A HN 0.795 nan 8.150 nan 0.000 0.494 129 A N -0.012 122.995 122.820 0.313 0.000 2.386 129 A HA 0.524 4.844 4.320 -0.001 0.000 0.248 129 A C 0.092 177.946 177.584 0.450 0.000 1.082 129 A CA -0.001 52.244 52.037 0.347 0.000 0.789 129 A CB 0.190 19.437 19.000 0.413 0.000 1.025 129 A HN 0.493 nan 8.150 nan 0.000 0.490 130 Q N -0.532 119.442 119.800 0.290 0.000 2.365 130 Q HA 0.665 5.005 4.340 -0.001 0.000 0.269 130 Q C -0.654 175.381 176.000 0.058 0.000 1.061 130 Q CA -0.544 55.422 55.803 0.272 0.000 0.816 130 Q CB 2.324 31.165 28.738 0.171 0.000 1.325 130 Q HN 1.027 nan 8.270 nan 0.000 0.446 131 A N 1.676 124.501 122.820 0.008 0.000 2.599 131 A HA 0.591 4.910 4.320 -0.001 0.000 0.290 131 A C -1.232 176.324 177.584 -0.047 0.000 1.101 131 A CA -0.869 50.983 52.037 -0.307 0.000 0.674 131 A CB 1.232 19.580 19.000 -1.086 0.000 1.277 131 A HN 0.461 nan 8.150 nan 0.000 0.419 132 K N -0.537 119.834 120.400 -0.048 0.000 2.132 132 K HA 0.538 4.857 4.320 -0.001 0.000 0.240 132 K C -0.769 175.918 176.600 0.145 0.000 1.036 132 K CA 0.206 56.541 56.287 0.079 0.000 0.888 132 K CB 0.118 32.698 32.500 0.134 0.000 1.071 132 K HN 0.882 nan 8.250 nan 0.000 0.502 133 Y N -2.437 117.850 120.300 -0.023 0.000 2.625 133 Y HA 0.672 5.221 4.550 -0.001 0.000 0.338 133 Y C -1.046 174.880 175.900 0.043 0.000 1.123 133 Y CA -1.581 56.529 58.100 0.016 0.000 1.046 133 Y CB 1.349 39.859 38.460 0.084 0.000 1.299 133 Y HN 0.444 nan 8.280 nan 0.000 0.464 134 M N 2.299 121.983 119.600 0.140 0.000 2.326 134 M HA 0.743 5.223 4.480 -0.001 0.000 0.292 134 M C -2.027 174.385 176.300 0.187 0.000 1.081 134 M CA -0.120 55.240 55.300 0.101 0.000 0.919 134 M CB 1.678 34.287 32.600 0.014 0.000 1.634 134 M HN 0.910 nan 8.290 nan 0.000 0.451 135 c N 2.715 121.440 118.600 0.208 0.000 2.399 135 c HA 0.872 5.441 4.570 -0.001 0.000 0.348 135 c C -0.580 173.672 174.090 0.269 0.000 1.183 135 c CA -0.807 55.671 56.329 0.247 0.000 2.023 135 c CB 1.582 44.291 42.510 0.333 0.000 2.361 135 c HN 0.913 nan 8.230 nan 0.000 0.521 136 K N 1.097 121.621 120.400 0.207 0.000 2.498 136 K HA 0.661 4.980 4.320 -0.001 0.000 0.254 136 K C -1.787 174.768 176.600 -0.075 0.000 0.933 136 K CA -0.465 55.804 56.287 -0.029 0.000 0.806 136 K CB 1.097 33.442 32.500 -0.258 0.000 1.301 136 K HN 0.721 nan 8.250 nan 0.000 0.432 137 L N 2.677 123.765 121.223 -0.226 0.000 2.307 137 L HA 0.443 4.783 4.340 -0.001 0.000 0.282 137 L C -0.373 176.218 176.870 -0.465 0.000 1.051 137 L CA -0.673 53.897 54.840 -0.451 0.000 0.804 137 L CB 1.947 43.596 42.059 -0.683 0.000 1.197 137 L HN 0.684 nan 8.230 nan 0.000 0.431 138 T N 2.603 116.860 114.554 -0.496 0.000 2.840 138 T HA 0.450 4.799 4.350 -0.001 0.000 0.287 138 T C -0.500 173.901 174.700 -0.499 0.000 0.991 138 T CA -0.323 61.591 62.100 -0.309 0.000 0.964 138 T CB 0.588 69.408 68.868 -0.080 0.000 0.954 138 T HN 0.115 nan 8.240 nan 0.000 0.438 139 F N 3.035 122.963 119.950 -0.036 0.000 2.423 139 F HA 0.315 4.842 4.527 -0.000 0.000 0.356 139 F C 1.251 177.027 175.800 -0.040 0.000 1.170 139 F CA -0.687 57.277 58.000 -0.060 0.000 1.163 139 F CB 0.235 39.179 39.000 -0.093 0.000 1.318 139 F HN 0.472 nan 8.300 nan 0.000 0.569 140 E N 0.000 120.239 120.200 0.065 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 140 E CA 0.000 56.426 56.400 0.043 0.000 0.976 140 E CB 0.000 29.709 29.700 0.016 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440