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 1tks_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIFTPIEEAL EAYKNGEFLI VMDDEDRENE GDLIMAAELI TQEKMAFLVR DATA SEQUENCE YSSGYVCVPL SEERANQLEL PPMLAXXXXX XGTAYTITCD FAEGTTTGIS DATA SEQUENCE AHDRALTTRS LANPNSKPQD FIKPGHILPL RAVPGLLKKR RGHTEAAVQL DATA SEQUENCE STLAGLQPAG VICELVRDED GLMMRLDDCI QFGKKHGIKI ININQLVEYI DATA SEQUENCE SK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.465 175.510 -0.074 0.000 1.280 3 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 3 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 4 I N -1.210 119.285 120.570 -0.126 0.000 4.046 4 I HA 0.385 4.746 4.170 0.318 0.000 0.285 4 I C -0.667 175.178 176.117 -0.452 0.000 1.183 4 I CA 0.087 61.176 61.300 -0.352 0.000 1.337 4 I CB 0.330 37.974 38.000 -0.594 0.000 1.478 4 I HN -0.176 nan 8.210 nan 0.000 0.452 5 F N 1.779 121.736 119.950 0.011 0.000 2.408 5 F HA 0.342 5.059 4.527 0.316 0.000 0.344 5 F C 0.651 176.452 175.800 0.002 0.000 1.112 5 F CA -0.605 57.399 58.000 0.007 0.000 1.096 5 F CB 1.083 40.085 39.000 0.003 0.000 1.129 5 F HN -0.247 nan 8.300 nan 0.000 0.486 6 T N 4.703 119.356 114.554 0.165 0.000 2.907 6 T HA 0.229 4.770 4.350 0.318 0.000 0.298 6 T C -2.397 172.343 174.700 0.067 0.000 1.017 6 T CA -1.122 61.030 62.100 0.086 0.000 1.118 6 T CB 0.674 69.576 68.868 0.058 0.000 0.948 6 T HN 0.205 nan 8.240 nan 0.000 0.531 7 P HA 0.164 nan 4.420 nan 0.000 0.266 7 P C 0.787 178.049 177.300 -0.063 0.000 1.195 7 P CA -0.102 62.999 63.100 0.001 0.000 0.768 7 P CB 0.374 32.078 31.700 0.007 0.000 0.838 8 I N 1.924 122.408 120.570 -0.143 0.000 2.194 8 I HA -0.298 4.063 4.170 0.318 0.000 0.246 8 I C 2.003 177.921 176.117 -0.333 0.000 1.093 8 I CA 1.742 62.861 61.300 -0.301 0.000 1.355 8 I CB -0.485 37.179 38.000 -0.561 0.000 1.046 8 I HN 0.500 nan 8.210 nan 0.000 0.413 9 E N 0.334 120.359 120.200 -0.291 0.000 2.110 9 E HA -0.208 4.333 4.350 0.318 0.000 0.193 9 E C 2.041 178.587 176.600 -0.090 0.000 0.988 9 E CA 0.955 57.246 56.400 -0.181 0.000 0.804 9 E CB -0.122 29.540 29.700 -0.064 0.000 0.745 9 E HN 0.507 nan 8.360 nan 0.000 0.458 10 E N 0.740 120.904 120.200 -0.060 0.000 2.107 10 E HA -0.106 4.435 4.350 0.318 0.000 0.191 10 E C 2.078 178.667 176.600 -0.018 0.000 0.982 10 E CA 0.867 57.252 56.400 -0.024 0.000 0.809 10 E CB -0.218 29.477 29.700 -0.008 0.000 0.756 10 E HN 0.217 nan 8.360 nan 0.000 0.459 11 A N 1.463 124.262 122.820 -0.034 0.000 1.902 11 A HA -0.122 4.389 4.320 0.318 0.000 0.217 11 A C 2.388 179.971 177.584 -0.001 0.000 1.181 11 A CA 0.990 53.022 52.037 -0.008 0.000 0.623 11 A CB -0.714 18.269 19.000 -0.029 0.000 0.818 11 A HN 0.164 nan 8.150 nan 0.000 0.443 12 L N -0.635 120.548 121.223 -0.067 0.000 2.083 12 L HA -0.176 4.355 4.340 0.318 0.000 0.209 12 L C 2.619 179.510 176.870 0.036 0.000 1.083 12 L CA 1.214 56.025 54.840 -0.049 0.000 0.752 12 L CB -0.538 41.453 42.059 -0.113 0.000 0.899 12 L HN 0.327 nan 8.230 nan 0.000 0.433 13 E N 0.231 120.440 120.200 0.014 0.000 2.106 13 E HA -0.176 4.364 4.350 0.318 0.000 0.192 13 E C 2.293 178.916 176.600 0.038 0.000 0.984 13 E CA 1.347 57.762 56.400 0.024 0.000 0.806 13 E CB -0.179 29.526 29.700 0.009 0.000 0.750 13 E HN 0.463 nan 8.360 nan 0.000 0.458 14 A N 0.380 123.228 122.820 0.047 0.000 1.877 14 A HA -0.205 4.306 4.320 0.318 0.000 0.216 14 A C 2.170 179.792 177.584 0.063 0.000 1.186 14 A CA 1.407 53.471 52.037 0.046 0.000 0.620 14 A CB -0.903 18.130 19.000 0.056 0.000 0.822 14 A HN 0.330 nan 8.150 nan 0.000 0.443 15 Y N 0.400 120.678 120.300 -0.036 0.000 2.181 15 Y HA -0.214 4.525 4.550 0.316 0.000 0.288 15 Y C 2.430 178.296 175.900 -0.057 0.000 1.146 15 Y CA 2.355 60.427 58.100 -0.047 0.000 1.164 15 Y CB -0.122 38.315 38.460 -0.037 0.000 0.982 15 Y HN 0.274 nan 8.280 nan 0.000 0.515 16 K N 0.036 120.530 120.400 0.158 0.000 2.152 16 K HA -0.218 4.292 4.320 0.318 0.000 0.206 16 K C 1.549 178.135 176.600 -0.024 0.000 1.048 16 K CA 1.341 57.669 56.287 0.068 0.000 0.933 16 K CB -0.278 32.259 32.500 0.062 0.000 0.721 16 K HN 0.259 nan 8.250 nan 0.000 0.447 17 N N -0.022 118.658 118.700 -0.034 0.000 2.370 17 N HA -0.034 4.897 4.740 0.318 0.000 0.198 17 N C 0.266 175.708 175.510 -0.113 0.000 1.156 17 N CA 0.934 53.948 53.050 -0.060 0.000 0.839 17 N CB 0.542 39.006 38.487 -0.038 0.000 0.989 17 N HN 0.441 nan 8.380 nan 0.000 0.468 18 G N 0.688 109.378 108.800 -0.183 0.000 2.136 18 G HA2 -0.243 3.908 3.960 0.318 0.000 0.242 18 G HA3 -0.243 3.908 3.960 0.318 0.000 0.242 18 G C -0.200 174.509 174.900 -0.319 0.000 0.989 18 G CA 0.019 44.955 45.100 -0.273 0.000 0.682 18 G HN 0.488 nan 8.290 nan 0.000 0.522 19 E N -0.849 119.211 120.200 -0.235 0.000 2.318 19 E HA 0.601 5.142 4.350 0.318 0.000 0.265 19 E C 0.024 176.510 176.600 -0.190 0.000 1.069 19 E CA -0.752 55.548 56.400 -0.166 0.000 0.893 19 E CB 0.816 30.495 29.700 -0.034 0.000 1.076 19 E HN 0.201 nan 8.360 nan 0.000 0.414 20 F N 0.922 120.848 119.950 -0.039 0.000 2.378 20 F HA 0.315 5.031 4.527 0.315 0.000 0.319 20 F C 0.356 176.215 175.800 0.099 0.000 1.155 20 F CA -0.305 57.715 58.000 0.033 0.000 1.157 20 F CB 0.619 39.675 39.000 0.093 0.000 1.252 20 F HN 0.085 nan 8.300 nan 0.000 0.550 21 L N 2.541 124.001 121.223 0.395 0.000 2.401 21 L HA 0.492 5.023 4.340 0.318 0.000 0.266 21 L C -0.951 176.062 176.870 0.239 0.000 0.991 21 L CA -0.796 54.211 54.840 0.278 0.000 0.818 21 L CB 2.389 44.603 42.059 0.259 0.000 1.321 21 L HN 0.426 nan 8.230 nan 0.000 0.413 22 I N 2.854 123.533 120.570 0.182 0.000 2.315 22 I HA 0.333 4.694 4.170 0.318 0.000 0.291 22 I C -0.597 175.582 176.117 0.104 0.000 1.006 22 I CA -0.634 60.747 61.300 0.135 0.000 1.265 22 I CB 1.737 39.820 38.000 0.139 0.000 1.387 22 I HN 0.167 nan 8.210 nan 0.000 0.475 23 V N 7.205 127.144 119.914 0.042 0.000 2.448 23 V HA 0.472 4.782 4.120 0.318 0.000 0.295 23 V C 0.174 176.216 176.094 -0.087 0.000 1.025 23 V CA -0.639 61.635 62.300 -0.044 0.000 0.859 23 V CB 1.568 33.301 31.823 -0.151 0.000 0.988 23 V HN 0.596 nan 8.190 nan 0.000 0.431 24 M N 1.799 121.389 119.600 -0.017 0.000 2.705 24 M HA 0.537 5.208 4.480 0.318 0.000 0.311 24 M C 0.681 176.973 176.300 -0.015 0.000 1.214 24 M CA -0.764 54.559 55.300 0.039 0.000 0.920 24 M CB 1.235 33.929 32.600 0.157 0.000 1.687 24 M HN 0.420 nan 8.290 nan 0.000 0.481 25 D N 1.034 121.484 120.400 0.083 0.000 2.097 25 D HA -0.075 4.755 4.640 0.318 0.000 0.197 25 D C 0.258 176.546 176.300 -0.020 0.000 0.984 25 D CA 1.766 55.815 54.000 0.081 0.000 0.826 25 D CB 0.292 41.161 40.800 0.116 0.000 0.973 25 D HN 0.751 nan 8.370 nan 0.000 0.460 26 D N -2.028 118.348 120.400 -0.040 0.000 3.309 26 D HA 0.091 4.922 4.640 0.318 0.000 0.335 26 D C 0.257 176.477 176.300 -0.133 0.000 1.393 26 D CA -0.516 53.412 54.000 -0.120 0.000 0.963 26 D CB 0.108 40.869 40.800 -0.065 0.000 1.431 26 D HN -0.181 nan 8.370 nan 0.000 0.583 27 E N -0.632 119.498 120.200 -0.117 0.000 2.481 27 E HA 0.032 4.573 4.350 0.318 0.000 0.195 27 E C -0.464 176.231 176.600 0.159 0.000 1.047 27 E CA 0.123 56.553 56.400 0.051 0.000 0.867 27 E CB -0.135 29.605 29.700 0.067 0.000 0.858 27 E HN 0.346 nan 8.360 nan 0.000 0.513 28 D N 0.963 121.416 120.400 0.088 0.000 2.533 28 D HA -0.066 4.764 4.640 0.318 0.000 0.236 28 D C 0.982 177.343 176.300 0.101 0.000 1.137 28 D CA 0.292 54.341 54.000 0.082 0.000 0.867 28 D CB 0.695 41.526 40.800 0.053 0.000 1.170 28 D HN -0.041 nan 8.370 nan 0.000 0.474 29 R N 2.671 123.220 120.500 0.081 0.000 2.237 29 R HA -0.076 4.455 4.340 0.318 0.000 0.219 29 R C 1.009 177.343 176.300 0.056 0.000 1.080 29 R CA 0.763 56.905 56.100 0.070 0.000 0.995 29 R CB 0.028 30.358 30.300 0.049 0.000 0.875 29 R HN 0.616 nan 8.270 nan 0.000 0.462 30 E N 0.640 120.870 120.200 0.050 0.000 2.478 30 E HA 0.030 4.571 4.350 0.318 0.000 0.194 30 E C -0.093 176.534 176.600 0.045 0.000 1.045 30 E CA -0.149 56.275 56.400 0.040 0.000 0.868 30 E CB 0.130 29.849 29.700 0.030 0.000 0.885 30 E HN 0.272 nan 8.360 nan 0.000 0.505 31 N N 2.298 121.035 118.700 0.063 0.000 2.479 31 N HA 0.019 4.950 4.740 0.318 0.000 0.257 31 N C -0.169 175.384 175.510 0.072 0.000 1.232 31 N CA 0.586 53.680 53.050 0.073 0.000 0.920 31 N CB 0.630 39.175 38.487 0.098 0.000 1.105 31 N HN 0.118 nan 8.380 nan 0.000 0.444 32 E N -0.211 120.033 120.200 0.073 0.000 2.231 32 E HA 0.477 5.017 4.350 0.318 0.000 0.277 32 E C 0.185 176.842 176.600 0.096 0.000 0.999 32 E CA -0.880 55.557 56.400 0.061 0.000 0.827 32 E CB 1.268 30.992 29.700 0.041 0.000 1.101 32 E HN 0.528 nan 8.360 nan 0.000 0.393 33 G N 2.135 110.970 108.800 0.058 0.000 2.389 33 G HA2 0.332 4.483 3.960 0.318 0.000 0.317 33 G HA3 0.332 4.483 3.960 0.318 0.000 0.317 33 G C -0.778 174.145 174.900 0.038 0.000 1.137 33 G CA -0.434 44.700 45.100 0.058 0.000 0.870 33 G HN 0.371 nan 8.290 nan 0.000 0.496 34 D N 0.351 120.787 120.400 0.059 0.000 2.457 34 D HA 0.388 5.219 4.640 0.318 0.000 0.240 34 D C -0.114 176.214 176.300 0.046 0.000 1.041 34 D CA -0.277 53.762 54.000 0.065 0.000 0.861 34 D CB 2.456 43.361 40.800 0.175 0.000 1.394 34 D HN 0.130 nan 8.370 nan 0.000 0.473 35 L N 1.863 123.107 121.223 0.035 0.000 2.292 35 L HA 0.506 5.036 4.340 0.318 0.000 0.284 35 L C -0.126 176.882 176.870 0.230 0.000 1.065 35 L CA -0.360 54.531 54.840 0.085 0.000 0.806 35 L CB 0.693 42.682 42.059 -0.117 0.000 1.175 35 L HN 0.172 nan 8.230 nan 0.000 0.431 36 I N 4.686 125.465 120.570 0.347 0.000 2.619 36 I HA 0.502 4.863 4.170 0.318 0.000 0.292 36 I C -0.363 175.989 176.117 0.390 0.000 1.100 36 I CA -0.525 60.983 61.300 0.347 0.000 1.043 36 I CB 2.139 40.293 38.000 0.257 0.000 1.239 36 I HN 0.675 nan 8.210 nan 0.000 0.420 37 M N 3.917 123.620 119.600 0.171 0.000 2.755 37 M HA 0.843 5.514 4.480 0.318 0.000 0.273 37 M C -1.339 174.709 176.300 -0.420 0.000 1.278 37 M CA -0.773 54.320 55.300 -0.346 0.000 0.819 37 M CB 2.107 34.272 32.600 -0.726 0.000 1.694 37 M HN 0.472 nan 8.290 nan 0.000 0.460 38 A N 1.119 123.438 122.820 -0.834 0.000 2.492 38 A HA 0.581 5.091 4.320 0.318 0.000 0.254 38 A C 1.129 178.584 177.584 -0.215 0.000 1.091 38 A CA 0.218 52.010 52.037 -0.409 0.000 0.768 38 A CB 0.007 18.756 19.000 -0.418 0.000 1.028 38 A HN 1.186 nan 8.150 nan 0.000 0.498 39 A N 2.181 124.951 122.820 -0.083 0.000 1.908 39 A HA -0.181 4.329 4.320 0.318 0.000 0.218 39 A C 1.836 179.370 177.584 -0.084 0.000 1.181 39 A CA 1.748 53.748 52.037 -0.060 0.000 0.627 39 A CB -0.542 18.449 19.000 -0.015 0.000 0.818 39 A HN 0.979 nan 8.150 nan 0.000 0.445 40 E N -0.136 120.015 120.200 -0.083 0.000 2.418 40 E HA -0.032 4.508 4.350 0.318 0.000 0.197 40 E C 1.242 177.774 176.600 -0.113 0.000 1.026 40 E CA 0.852 57.200 56.400 -0.086 0.000 0.862 40 E CB -0.270 29.392 29.700 -0.063 0.000 0.799 40 E HN 0.630 nan 8.360 nan 0.000 0.518 41 L N 0.650 121.781 121.223 -0.153 0.000 2.693 41 L HA 0.258 4.788 4.340 0.318 0.000 0.235 41 L C 0.895 177.652 176.870 -0.189 0.000 1.127 41 L CA -0.544 54.192 54.840 -0.174 0.000 0.914 41 L CB 0.436 42.363 42.059 -0.220 0.000 1.193 41 L HN 0.196 nan 8.230 nan 0.000 0.502 42 I N 2.669 123.133 120.570 -0.177 0.000 2.505 42 I HA 0.027 4.387 4.170 0.318 0.000 0.287 42 I C 0.780 176.840 176.117 -0.095 0.000 1.104 42 I CA 0.736 61.946 61.300 -0.150 0.000 1.387 42 I CB 0.823 38.763 38.000 -0.100 0.000 1.404 42 I HN 0.196 nan 8.210 nan 0.000 0.528 43 T N 4.263 118.773 114.554 -0.073 0.000 2.897 43 T HA 0.177 4.717 4.350 0.318 0.000 0.278 43 T C 0.872 175.574 174.700 0.003 0.000 0.981 43 T CA -0.459 61.616 62.100 -0.041 0.000 0.973 43 T CB 1.418 70.267 68.868 -0.031 0.000 1.092 43 T HN 0.583 nan 8.240 nan 0.000 0.543 44 Q N 0.280 120.089 119.800 0.014 0.000 2.061 44 Q HA -0.203 4.328 4.340 0.318 0.000 0.204 44 Q C 1.850 177.904 176.000 0.089 0.000 0.984 44 Q CA 2.176 58.013 55.803 0.056 0.000 0.846 44 Q CB -0.455 28.341 28.738 0.097 0.000 0.902 44 Q HN 0.796 nan 8.270 nan 0.000 0.421 45 E N 0.623 120.874 120.200 0.085 0.000 2.058 45 E HA -0.148 4.392 4.350 0.318 0.000 0.194 45 E C 2.052 178.762 176.600 0.182 0.000 0.997 45 E CA 1.498 57.967 56.400 0.115 0.000 0.801 45 E CB -0.102 29.647 29.700 0.082 0.000 0.746 45 E HN 0.332 nan 8.360 nan 0.000 0.450 46 K N -0.408 120.089 120.400 0.162 0.000 2.148 46 K HA -0.063 4.448 4.320 0.318 0.000 0.204 46 K C 2.032 178.885 176.600 0.420 0.000 1.050 46 K CA 1.206 57.670 56.287 0.295 0.000 0.942 46 K CB -0.105 32.447 32.500 0.088 0.000 0.724 46 K HN 0.076 nan 8.250 nan 0.000 0.446 47 M N 0.936 120.684 119.600 0.247 0.000 2.200 47 M HA -0.003 4.667 4.480 0.318 0.000 0.265 47 M C 1.955 178.370 176.300 0.192 0.000 1.066 47 M CA 1.358 56.790 55.300 0.219 0.000 1.127 47 M CB -0.230 32.443 32.600 0.121 0.000 1.379 47 M HN 0.090 nan 8.290 nan 0.000 0.420 48 A N -0.493 122.431 122.820 0.173 0.000 1.902 48 A HA -0.165 4.346 4.320 0.318 0.000 0.217 48 A C 2.149 179.809 177.584 0.128 0.000 1.181 48 A CA 1.739 53.849 52.037 0.122 0.000 0.623 48 A CB -1.336 17.732 19.000 0.113 0.000 0.818 48 A HN 0.634 nan 8.150 nan 0.000 0.443 49 F N 0.140 120.145 119.950 0.090 0.000 2.102 49 F HA -0.143 4.577 4.527 0.323 0.000 0.298 49 F C 1.891 177.724 175.800 0.054 0.000 1.105 49 F CA 1.808 59.872 58.000 0.106 0.000 1.239 49 F CB -0.303 38.811 39.000 0.191 0.000 0.991 49 F HN 0.213 nan 8.300 nan 0.000 0.474 50 L N 0.105 121.456 121.223 0.214 0.000 2.012 50 L HA -0.177 4.354 4.340 0.318 0.000 0.210 50 L C 2.189 179.023 176.870 -0.060 0.000 1.073 50 L CA 1.798 56.647 54.840 0.014 0.000 0.748 50 L CB -1.027 41.154 42.059 0.203 0.000 0.891 50 L HN 0.094 nan 8.230 nan 0.000 0.431 51 V N -0.156 119.748 119.914 -0.017 0.000 2.358 51 V HA -0.252 4.059 4.120 0.318 0.000 0.246 51 V C 2.769 178.772 176.094 -0.152 0.000 1.047 51 V CA 1.793 64.064 62.300 -0.047 0.000 1.035 51 V CB -0.776 31.043 31.823 -0.007 0.000 0.658 51 V HN 0.542 nan 8.190 nan 0.000 0.452 52 R N 0.290 120.629 120.500 -0.268 0.000 2.117 52 R HA -0.185 4.346 4.340 0.318 0.000 0.243 52 R C 1.644 177.559 176.300 -0.641 0.000 1.143 52 R CA 2.017 57.816 56.100 -0.501 0.000 0.968 52 R CB -0.582 29.274 30.300 -0.741 0.000 0.863 52 R HN 0.616 nan 8.270 nan 0.000 0.444 53 Y N -0.215 119.898 120.300 -0.312 0.000 2.555 53 Y HA 0.334 5.076 4.550 0.320 0.000 0.259 53 Y C 0.491 176.211 175.900 -0.299 0.000 1.179 53 Y CA -0.104 57.803 58.100 -0.322 0.000 1.230 53 Y CB 0.487 38.667 38.460 -0.466 0.000 1.146 53 Y HN 0.132 nan 8.280 nan 0.000 0.526 54 S N -1.588 114.041 115.700 -0.118 0.000 2.810 54 S HA 0.245 4.905 4.470 0.318 0.000 0.315 54 S C 1.218 175.794 174.600 -0.040 0.000 1.138 54 S CA -0.100 58.050 58.200 -0.083 0.000 0.889 54 S CB 1.086 64.249 63.200 -0.063 0.000 1.236 54 S HN 0.113 nan 8.310 nan 0.000 0.548 55 S N -0.474 115.224 115.700 -0.003 0.000 2.474 55 S HA 0.231 4.892 4.470 0.318 0.000 0.235 55 S C 1.722 176.357 174.600 0.059 0.000 0.997 55 S CA 1.142 59.356 58.200 0.023 0.000 0.949 55 S CB -1.274 61.953 63.200 0.045 0.000 0.766 55 S HN 2.425 nan 8.310 nan 0.000 0.517 56 G N -0.180 108.661 108.800 0.069 0.000 2.199 56 G HA2 -0.326 3.825 3.960 0.318 0.000 0.254 56 G HA3 -0.326 3.825 3.960 0.318 0.000 0.254 56 G C -0.031 174.968 174.900 0.164 0.000 0.982 56 G CA 0.327 45.480 45.100 0.088 0.000 0.632 56 G HN 0.623 nan 8.290 nan 0.000 0.529 57 Y N 2.363 122.684 120.300 0.034 0.000 2.735 57 Y HA 0.503 5.071 4.550 0.030 0.000 0.354 57 Y C 0.899 176.845 175.900 0.077 0.000 1.288 57 Y CA -0.828 57.304 58.100 0.053 0.000 1.836 57 Y CB -0.016 38.475 38.460 0.051 0.000 1.920 57 Y HN 0.126 nan 8.280 nan 0.000 0.438 58 V N 3.461 123.402 119.914 0.045 0.000 2.479 58 V HA -0.014 4.297 4.120 0.318 0.000 0.281 58 V C 0.424 176.512 176.094 -0.009 0.000 1.031 58 V CA -0.242 62.084 62.300 0.043 0.000 1.038 58 V CB -0.548 31.312 31.823 0.062 0.000 0.981 58 V HN 0.653 nan 8.190 nan 0.000 0.478 59 C N 4.681 124.001 119.300 0.034 0.000 2.470 59 C HA 0.708 5.359 4.460 0.318 0.000 0.341 59 C C 0.240 175.253 174.990 0.038 0.000 1.190 59 C CA -0.717 58.316 59.018 0.024 0.000 1.904 59 C CB 1.655 29.423 27.740 0.048 0.000 2.354 59 C HN 0.611 nan 8.230 nan 0.000 0.509 60 V N 3.465 123.391 119.914 0.020 0.000 2.289 60 V HA 0.268 4.579 4.120 0.318 0.000 0.272 60 V C -2.434 173.664 176.094 0.006 0.000 1.026 60 V CA -1.182 61.130 62.300 0.020 0.000 0.807 60 V CB 0.980 32.809 31.823 0.010 0.000 1.044 60 V HN 0.737 nan 8.190 nan 0.000 0.443 61 P HA 0.303 nan 4.420 nan 0.000 0.267 61 P C -0.705 176.598 177.300 0.004 0.000 1.205 61 P CA 0.416 63.520 63.100 0.007 0.000 0.765 61 P CB 0.606 32.322 31.700 0.027 0.000 0.828 62 L N 1.252 122.468 121.223 -0.011 0.000 2.376 62 L HA 0.476 5.006 4.340 0.318 0.000 0.258 62 L C 0.346 177.207 176.870 -0.014 0.000 1.013 62 L CA -1.017 53.816 54.840 -0.013 0.000 0.822 62 L CB 2.138 44.178 42.059 -0.030 0.000 1.388 62 L HN 0.255 nan 8.230 nan 0.000 0.413 63 S N -0.985 114.710 115.700 -0.009 0.000 2.593 63 S HA 0.157 4.818 4.470 0.318 0.000 0.269 63 S C 0.673 175.265 174.600 -0.014 0.000 1.334 63 S CA -0.517 57.677 58.200 -0.009 0.000 1.015 63 S CB 1.153 64.351 63.200 -0.004 0.000 0.912 63 S HN 0.727 nan 8.310 nan 0.000 0.541 64 E N 0.855 121.047 120.200 -0.013 0.000 2.118 64 E HA -0.207 4.334 4.350 0.318 0.000 0.195 64 E C 1.861 178.454 176.600 -0.011 0.000 0.992 64 E CA 1.368 57.760 56.400 -0.013 0.000 0.804 64 E CB -0.119 29.574 29.700 -0.011 0.000 0.741 64 E HN 0.846 nan 8.360 nan 0.000 0.458 65 E N 0.460 120.656 120.200 -0.007 0.000 2.077 65 E HA -0.223 4.318 4.350 0.318 0.000 0.193 65 E C 2.165 178.762 176.600 -0.005 0.000 0.989 65 E CA 0.827 57.224 56.400 -0.004 0.000 0.800 65 E CB 0.108 29.807 29.700 -0.001 0.000 0.746 65 E HN -0.073 nan 8.360 nan 0.000 0.452 66 R N 0.625 121.121 120.500 -0.008 0.000 2.075 66 R HA -0.039 4.492 4.340 0.318 0.000 0.232 66 R C 1.932 178.217 176.300 -0.025 0.000 1.126 66 R CA 1.631 57.725 56.100 -0.010 0.000 0.963 66 R CB -0.719 29.575 30.300 -0.010 0.000 0.858 66 R HN 0.149 nan 8.270 nan 0.000 0.435 67 A N 0.780 123.580 122.820 -0.033 0.000 1.908 67 A HA -0.179 4.332 4.320 0.318 0.000 0.218 67 A C 1.828 179.391 177.584 -0.036 0.000 1.181 67 A CA 1.829 53.837 52.037 -0.048 0.000 0.627 67 A CB -0.674 18.301 19.000 -0.041 0.000 0.818 67 A HN 0.441 nan 8.150 nan 0.000 0.445 68 N N -0.438 118.250 118.700 -0.020 0.000 2.120 68 N HA -0.185 4.746 4.740 0.318 0.000 0.188 68 N C 1.885 177.392 175.510 -0.005 0.000 1.024 68 N CA 1.596 54.640 53.050 -0.011 0.000 0.852 68 N CB -0.511 37.973 38.487 -0.005 0.000 1.003 68 N HN 0.792 nan 8.380 nan 0.000 0.424 69 Q N 0.478 120.277 119.800 -0.002 0.000 2.124 69 Q HA -0.012 4.518 4.340 0.318 0.000 0.202 69 Q C 1.415 177.424 176.000 0.016 0.000 0.977 69 Q CA 0.961 56.770 55.803 0.011 0.000 0.850 69 Q CB 0.003 28.750 28.738 0.016 0.000 0.901 69 Q HN 0.339 nan 8.270 nan 0.000 0.429 70 L N 0.580 121.798 121.223 -0.008 0.000 2.591 70 L HA 0.102 4.632 4.340 0.318 0.000 0.228 70 L C -0.202 176.651 176.870 -0.028 0.000 1.133 70 L CA 0.168 54.996 54.840 -0.021 0.000 0.880 70 L CB -0.035 41.946 42.059 -0.131 0.000 1.033 70 L HN 0.276 nan 8.230 nan 0.000 0.450 71 E N 0.713 120.905 120.200 -0.014 0.000 2.320 71 E HA -0.213 4.327 4.350 0.318 0.000 0.234 71 E C -0.362 176.222 176.600 -0.028 0.000 1.183 71 E CA 0.160 56.555 56.400 -0.008 0.000 0.713 71 E CB -1.366 28.343 29.700 0.015 0.000 1.226 71 E HN 0.422 nan 8.360 nan 0.000 0.382 72 L N 1.071 122.265 121.223 -0.048 0.000 2.506 72 L HA 0.348 4.879 4.340 0.318 0.000 0.247 72 L C -1.755 175.098 176.870 -0.030 0.000 1.141 72 L CA -1.715 53.091 54.840 -0.057 0.000 0.973 72 L CB 0.288 42.285 42.059 -0.103 0.000 1.319 72 L HN -0.041 nan 8.230 nan 0.000 0.455 73 P HA 0.255 nan 4.420 nan 0.000 0.274 73 P C -2.629 174.675 177.300 0.006 0.000 1.237 73 P CA -1.675 61.423 63.100 -0.003 0.000 0.793 73 P CB 0.072 31.773 31.700 0.001 0.000 0.977 74 P HA 0.074 nan 4.420 nan 0.000 0.265 74 P C 1.414 178.735 177.300 0.036 0.000 1.187 74 P CA 0.259 63.376 63.100 0.029 0.000 0.766 74 P CB 0.174 31.889 31.700 0.026 0.000 0.820 75 M N 3.125 122.760 119.600 0.059 0.000 2.149 75 M HA -0.110 4.561 4.480 0.318 0.000 0.261 75 M C 0.310 176.629 176.300 0.031 0.000 1.064 75 M CA 1.862 57.188 55.300 0.044 0.000 1.102 75 M CB -0.054 32.582 32.600 0.059 0.000 1.369 75 M HN 0.251 nan 8.290 nan 0.000 0.408 76 L N -0.203 121.044 121.223 0.041 0.000 2.388 76 L HA 0.732 5.263 4.340 0.318 0.000 0.264 76 L C -1.111 175.774 176.870 0.026 0.000 0.998 76 L CA -0.637 54.220 54.840 0.029 0.000 0.817 76 L CB 1.964 44.042 42.059 0.031 0.000 1.338 76 L HN 0.041 nan 8.230 nan 0.000 0.414 85 T N 1.736 116.242 114.554 -0.081 0.000 2.792 85 T HA 0.395 4.936 4.350 0.318 0.000 0.286 85 T C 1.034 175.565 174.700 -0.281 0.000 0.970 85 T CA 0.941 62.892 62.100 -0.248 0.000 1.187 85 T CB 0.895 69.509 68.868 -0.423 0.000 0.915 85 T HN 1.231 nan 8.240 nan 0.000 0.529 86 A N 5.236 127.915 122.820 -0.235 0.000 2.990 86 A HA 0.357 4.868 4.320 0.318 0.000 0.282 86 A C -0.180 177.321 177.584 -0.138 0.000 1.688 86 A CA -0.482 51.479 52.037 -0.128 0.000 1.391 86 A CB -0.727 18.228 19.000 -0.074 0.000 1.112 86 A HN 0.824 nan 8.150 nan 0.000 0.588 87 Y N 1.166 121.470 120.300 0.007 0.000 2.346 87 Y HA 0.336 5.073 4.550 0.311 0.000 0.330 87 Y C 1.599 177.491 175.900 -0.013 0.000 1.178 87 Y CA 0.747 58.846 58.100 -0.001 0.000 1.331 87 Y CB 1.019 39.487 38.460 0.014 0.000 1.253 87 Y HN 0.634 nan 8.280 nan 0.000 0.529 88 T N 0.844 115.480 114.554 0.136 0.000 2.937 88 T HA 0.481 5.022 4.350 0.318 0.000 0.283 88 T C -0.180 174.549 174.700 0.048 0.000 1.012 88 T CA -1.036 61.099 62.100 0.058 0.000 0.997 88 T CB 1.174 70.045 68.868 0.005 0.000 1.136 88 T HN 0.634 nan 8.240 nan 0.000 0.551 89 I N 2.428 123.006 120.570 0.014 0.000 2.752 89 I HA 0.193 4.553 4.170 0.318 0.000 0.287 89 I C 1.076 177.185 176.117 -0.013 0.000 1.188 89 I CA -0.265 61.034 61.300 -0.001 0.000 1.427 89 I CB 0.809 38.805 38.000 -0.005 0.000 1.365 89 I HN 1.048 nan 8.210 nan 0.000 0.585 90 T N 4.747 119.286 114.554 -0.026 0.000 2.813 90 T HA 0.449 4.990 4.350 0.318 0.000 0.297 90 T C -0.096 174.599 174.700 -0.009 0.000 1.036 90 T CA -0.343 61.737 62.100 -0.034 0.000 1.044 90 T CB 1.006 69.831 68.868 -0.072 0.000 0.993 90 T HN 0.892 nan 8.240 nan 0.000 0.535 91 C N -0.296 119.018 119.300 0.023 0.000 3.321 91 C HA 0.843 5.494 4.460 0.318 0.000 0.329 91 C C -2.005 173.104 174.990 0.199 0.000 1.394 91 C CA -0.962 58.117 59.018 0.100 0.000 1.291 91 C CB 1.287 29.068 27.740 0.067 0.000 1.606 91 C HN 0.916 nan 8.230 nan 0.000 0.463 92 D N 0.441 121.014 120.400 0.288 0.000 2.879 92 D HA 0.443 5.274 4.640 0.318 0.000 0.236 92 D C -1.296 175.220 176.300 0.361 0.000 1.171 92 D CA -0.080 54.106 54.000 0.311 0.000 0.868 92 D CB 1.866 42.813 40.800 0.245 0.000 1.598 92 D HN 0.620 nan 8.370 nan 0.000 0.497 93 F N 2.169 122.207 119.950 0.146 0.000 2.504 93 F HA 0.369 5.084 4.527 0.314 0.000 0.369 93 F C 1.227 176.961 175.800 -0.109 0.000 1.082 93 F CA -0.342 57.550 58.000 -0.180 0.000 1.216 93 F CB 0.924 39.791 39.000 -0.222 0.000 1.108 93 F HN 0.487 nan 8.300 nan 0.000 0.554 94 A N 4.399 126.843 122.820 -0.628 0.000 1.828 94 A HA -0.175 4.336 4.320 0.318 0.000 0.215 94 A C 1.030 178.394 177.584 -0.368 0.000 1.203 94 A CA 1.046 52.836 52.037 -0.412 0.000 0.614 94 A CB -0.915 17.853 19.000 -0.387 0.000 0.844 94 A HN 0.778 nan 8.150 nan 0.000 0.445 95 E N -0.698 119.146 120.200 -0.594 0.000 2.328 95 E HA 0.356 4.896 4.350 0.318 0.000 0.265 95 E C 0.812 177.416 176.600 0.008 0.000 1.057 95 E CA 0.508 56.752 56.400 -0.260 0.000 0.916 95 E CB -0.192 29.362 29.700 -0.243 0.000 0.993 95 E HN 0.778 nan 8.360 nan 0.000 0.446 96 G N 3.197 112.033 108.800 0.061 0.000 2.218 96 G HA2 -0.245 3.906 3.960 0.318 0.000 0.216 96 G HA3 -0.245 3.906 3.960 0.318 0.000 0.216 96 G C 0.283 175.308 174.900 0.208 0.000 0.994 96 G CA 0.128 45.329 45.100 0.168 0.000 0.637 96 G HN 0.725 nan 8.290 nan 0.000 0.505 97 T N -1.675 112.960 114.554 0.136 0.000 2.945 97 T HA 0.775 5.316 4.350 0.318 0.000 0.286 97 T C 0.944 175.679 174.700 0.059 0.000 1.025 97 T CA 0.918 63.096 62.100 0.131 0.000 1.039 97 T CB 2.319 71.263 68.868 0.126 0.000 1.068 97 T HN 0.934 nan 8.240 nan 0.000 0.497 98 T N -2.249 112.329 114.554 0.041 0.000 3.429 98 T HA 0.124 4.665 4.350 0.318 0.000 0.212 98 T C 2.037 176.732 174.700 -0.009 0.000 0.980 98 T CA 0.724 62.828 62.100 0.008 0.000 1.201 98 T CB -0.830 68.033 68.868 -0.008 0.000 1.289 98 T HN 0.737 nan 8.240 nan 0.000 0.346 99 T N -0.850 113.680 114.554 -0.041 0.000 3.023 99 T HA 0.369 4.910 4.350 0.318 0.000 0.266 99 T C 2.158 176.693 174.700 -0.275 0.000 1.093 99 T CA 1.405 63.441 62.100 -0.107 0.000 1.129 99 T CB -0.818 67.986 68.868 -0.106 0.000 0.899 99 T HN 1.396 nan 8.240 nan 0.000 0.491 100 G N 1.125 109.818 108.800 -0.178 0.000 2.347 100 G HA2 -0.326 3.825 3.960 0.318 0.000 0.247 100 G HA3 -0.326 3.825 3.960 0.318 0.000 0.247 100 G C 0.726 175.441 174.900 -0.308 0.000 1.037 100 G CA 0.469 45.451 45.100 -0.197 0.000 0.622 100 G HN 0.592 nan 8.290 nan 0.000 0.521 101 I N 2.618 122.887 120.570 -0.502 0.000 2.876 101 I HA 0.279 4.639 4.170 0.318 0.000 0.264 101 I C 1.943 178.022 176.117 -0.064 0.000 1.204 101 I CA 1.426 62.576 61.300 -0.250 0.000 1.485 101 I CB -0.083 37.785 38.000 -0.221 0.000 1.103 101 I HN 0.549 nan 8.210 nan 0.000 0.446 102 S N 0.556 116.229 115.700 -0.045 0.000 2.569 102 S HA 0.180 4.841 4.470 0.318 0.000 0.274 102 S C 1.652 176.286 174.600 0.057 0.000 1.353 102 S CA -0.038 58.174 58.200 0.020 0.000 1.023 102 S CB 0.988 64.213 63.200 0.042 0.000 0.876 102 S HN 0.367 nan 8.310 nan 0.000 0.540 103 A N 1.719 124.581 122.820 0.069 0.000 1.908 103 A HA -0.194 4.316 4.320 0.318 0.000 0.218 103 A C 2.217 179.855 177.584 0.089 0.000 1.181 103 A CA 1.888 53.972 52.037 0.078 0.000 0.627 103 A CB -1.529 17.521 19.000 0.082 0.000 0.818 103 A HN 1.097 nan 8.150 nan 0.000 0.445 104 H N 0.105 119.190 119.070 0.025 0.000 2.319 104 H HA -0.150 4.596 4.556 0.316 0.000 0.299 104 H C 1.332 176.677 175.328 0.029 0.000 1.092 104 H CA 2.074 58.136 56.048 0.024 0.000 1.302 104 H CB -0.195 29.578 29.762 0.018 0.000 1.373 104 H HN 0.408 nan 8.280 nan 0.000 0.497 105 D N 0.353 120.837 120.400 0.140 0.000 2.097 105 D HA -0.068 4.762 4.640 0.318 0.000 0.197 105 D C 2.602 178.921 176.300 0.031 0.000 0.984 105 D CA 0.723 54.777 54.000 0.091 0.000 0.826 105 D CB -0.234 40.638 40.800 0.120 0.000 0.973 105 D HN 0.340 nan 8.370 nan 0.000 0.460 106 R N 0.498 121.022 120.500 0.040 0.000 2.096 106 R HA 0.008 4.539 4.340 0.318 0.000 0.235 106 R C 2.144 178.457 176.300 0.021 0.000 1.127 106 R CA 1.097 57.229 56.100 0.053 0.000 0.968 106 R CB -0.209 30.129 30.300 0.063 0.000 0.861 106 R HN 0.116 nan 8.270 nan 0.000 0.440 107 A N 1.245 124.052 122.820 -0.021 0.000 1.898 107 A HA -0.135 4.376 4.320 0.318 0.000 0.216 107 A C 2.074 179.595 177.584 -0.105 0.000 1.181 107 A CA 0.871 52.877 52.037 -0.051 0.000 0.620 107 A CB -0.393 18.569 19.000 -0.063 0.000 0.819 107 A HN 0.226 nan 8.150 nan 0.000 0.442 108 L N -0.182 120.937 121.223 -0.174 0.000 2.046 108 L HA -0.101 4.429 4.340 0.318 0.000 0.208 108 L C 2.360 179.141 176.870 -0.148 0.000 1.077 108 L CA 2.828 57.545 54.840 -0.205 0.000 0.747 108 L CB -1.130 40.788 42.059 -0.234 0.000 0.896 108 L HN 0.340 nan 8.230 nan 0.000 0.432 109 T N -0.962 113.594 114.554 0.004 0.000 2.746 109 T HA -0.158 4.383 4.350 0.318 0.000 0.267 109 T C 1.718 176.482 174.700 0.106 0.000 1.039 109 T CA 1.915 64.102 62.100 0.143 0.000 1.142 109 T CB -0.446 68.561 68.868 0.232 0.000 0.866 109 T HN 0.459 nan 8.240 nan 0.000 0.444 110 T N 1.975 116.553 114.554 0.040 0.000 2.708 110 T HA -0.078 4.463 4.350 0.318 0.000 0.266 110 T C 2.148 176.835 174.700 -0.021 0.000 1.037 110 T CA 1.009 63.120 62.100 0.019 0.000 1.146 110 T CB -0.175 68.699 68.868 0.009 0.000 0.865 110 T HN 0.364 nan 8.240 nan 0.000 0.435 111 R N 0.961 121.415 120.500 -0.077 0.000 2.096 111 R HA -0.012 4.519 4.340 0.318 0.000 0.235 111 R C 2.856 179.080 176.300 -0.127 0.000 1.127 111 R CA 1.396 57.430 56.100 -0.110 0.000 0.968 111 R CB -0.366 29.845 30.300 -0.148 0.000 0.861 111 R HN 0.276 nan 8.270 nan 0.000 0.440 112 S N 1.268 116.848 115.700 -0.200 0.000 2.402 112 S HA -0.043 4.618 4.470 0.318 0.000 0.229 112 S C 1.923 176.617 174.600 0.157 0.000 1.021 112 S CA 0.863 58.916 58.200 -0.245 0.000 0.974 112 S CB -0.094 62.616 63.200 -0.816 0.000 0.800 112 S HN 0.222 nan 8.310 nan 0.000 0.484 113 L N 0.741 122.078 121.223 0.190 0.000 2.275 113 L HA -0.045 4.486 4.340 0.318 0.000 0.215 113 L C 2.537 179.434 176.870 0.044 0.000 1.119 113 L CA 0.961 55.863 54.840 0.103 0.000 0.790 113 L CB -0.445 41.608 42.059 -0.012 0.000 0.919 113 L HN 0.335 nan 8.230 nan 0.000 0.443 114 A N -0.697 122.136 122.820 0.021 0.000 1.984 114 A HA -0.091 4.419 4.320 0.318 0.000 0.214 114 A C 1.103 178.691 177.584 0.008 0.000 1.173 114 A CA 0.025 52.065 52.037 0.005 0.000 0.673 114 A CB -0.520 18.471 19.000 -0.014 0.000 0.830 114 A HN 0.416 nan 8.150 nan 0.000 0.453 115 N N 1.448 120.147 118.700 -0.001 0.000 2.414 115 N HA 0.039 4.969 4.740 0.318 0.000 0.268 115 N C -1.542 173.987 175.510 0.031 0.000 1.286 115 N CA -0.778 52.269 53.050 -0.004 0.000 0.896 115 N CB 0.951 39.411 38.487 -0.044 0.000 1.093 115 N HN 0.152 nan 8.380 nan 0.000 0.480 116 P HA -0.146 nan 4.420 nan 0.000 0.228 116 P C -0.200 177.127 177.300 0.045 0.000 1.151 116 P CA 1.322 64.442 63.100 0.033 0.000 0.770 116 P CB 0.149 31.862 31.700 0.021 0.000 0.786 117 N N -0.832 117.894 118.700 0.043 0.000 2.422 117 N HA 0.025 4.956 4.740 0.318 0.000 0.181 117 N C 0.300 175.861 175.510 0.085 0.000 1.080 117 N CA -0.169 52.912 53.050 0.051 0.000 0.893 117 N CB 0.033 38.541 38.487 0.036 0.000 0.973 117 N HN 0.035 nan 8.380 nan 0.000 0.456 118 S N 1.162 116.932 115.700 0.117 0.000 2.568 118 S HA 0.113 4.774 4.470 0.318 0.000 0.282 118 S C 0.188 174.923 174.600 0.225 0.000 1.338 118 S CA 0.251 58.577 58.200 0.210 0.000 1.045 118 S CB 0.808 64.207 63.200 0.333 0.000 0.873 118 S HN 0.131 nan 8.310 nan 0.000 0.516 119 K N 2.256 122.804 120.400 0.247 0.000 2.340 119 K HA 0.339 4.850 4.320 0.318 0.000 0.244 119 K C -2.134 174.638 176.600 0.286 0.000 0.973 119 K CA -2.322 54.086 56.287 0.200 0.000 0.828 119 K CB 1.051 33.621 32.500 0.116 0.000 1.226 119 K HN 0.142 nan 8.250 nan 0.000 0.437 120 P HA -0.283 nan 4.420 nan 0.000 0.216 120 P C 1.022 178.461 177.300 0.231 0.000 1.157 120 P CA 1.458 64.681 63.100 0.205 0.000 0.880 120 P CB 0.192 31.955 31.700 0.105 0.000 0.791 121 Q N -0.896 118.985 119.800 0.134 0.000 2.515 121 Q HA -0.121 4.410 4.340 0.318 0.000 0.212 121 Q C 0.543 176.551 176.000 0.014 0.000 0.970 121 Q CA 1.278 57.125 55.803 0.073 0.000 0.941 121 Q CB -0.922 27.834 28.738 0.029 0.000 0.998 121 Q HN 0.274 nan 8.270 nan 0.000 0.518 122 D N 0.136 120.546 120.400 0.016 0.000 2.347 122 D HA 0.089 4.919 4.640 0.318 0.000 0.215 122 D C -0.385 175.591 176.300 -0.541 0.000 0.976 122 D CA 0.405 54.220 54.000 -0.309 0.000 0.884 122 D CB -0.004 40.621 40.800 -0.292 0.000 0.915 122 D HN 0.178 nan 8.370 nan 0.000 0.526 123 F N 0.055 119.992 119.950 -0.022 0.000 2.507 123 F HA 0.463 5.178 4.527 0.314 0.000 0.327 123 F C 0.527 176.322 175.800 -0.009 0.000 1.068 123 F CA -1.073 56.934 58.000 0.012 0.000 0.965 123 F CB 1.540 40.593 39.000 0.089 0.000 1.192 123 F HN -0.380 nan 8.300 nan 0.000 0.476 124 I N 2.179 122.861 120.570 0.187 0.000 2.412 124 I HA 0.412 4.772 4.170 0.318 0.000 0.296 124 I C -0.753 175.437 176.117 0.122 0.000 0.987 124 I CA -0.741 60.624 61.300 0.108 0.000 1.180 124 I CB 1.679 39.718 38.000 0.066 0.000 1.340 124 I HN 0.518 nan 8.210 nan 0.000 0.455 125 K N 6.483 126.928 120.400 0.076 0.000 2.443 125 K HA 0.509 5.020 4.320 0.318 0.000 0.252 125 K C -2.399 174.213 176.600 0.020 0.000 0.933 125 K CA -1.466 54.849 56.287 0.046 0.000 0.792 125 K CB 1.980 34.503 32.500 0.038 0.000 1.185 125 K HN 0.396 nan 8.250 nan 0.000 0.425 126 P HA 0.325 nan 4.420 nan 0.000 0.275 126 P C -0.347 176.936 177.300 -0.027 0.000 1.266 126 P CA -0.335 62.750 63.100 -0.024 0.000 0.793 126 P CB 1.006 32.673 31.700 -0.054 0.000 1.074 127 G N -1.151 107.609 108.800 -0.066 0.000 2.976 127 G HA2 0.326 4.477 3.960 0.318 0.000 0.276 127 G HA3 0.326 4.477 3.960 0.318 0.000 0.276 127 G C -0.716 174.033 174.900 -0.251 0.000 1.207 127 G CA -0.295 44.773 45.100 -0.052 0.000 0.803 127 G HN 0.559 nan 8.290 nan 0.000 0.572 128 H N -1.310 117.783 119.070 0.038 0.000 2.672 128 H HA 0.471 5.204 4.556 0.295 0.000 0.277 128 H C -0.310 175.017 175.328 -0.003 0.000 1.074 128 H CA -0.110 55.949 56.048 0.018 0.000 1.173 128 H CB 0.626 30.409 29.762 0.035 0.000 1.558 128 H HN 0.079 nan 8.280 nan 0.000 0.539 129 I N 1.049 121.668 120.570 0.081 0.000 2.474 129 I HA 0.191 4.552 4.170 0.318 0.000 0.294 129 I C -0.702 175.401 176.117 -0.024 0.000 1.005 129 I CA -0.712 60.609 61.300 0.035 0.000 1.113 129 I CB 1.911 39.956 38.000 0.074 0.000 1.289 129 I HN 0.022 nan 8.210 nan 0.000 0.436 130 L N 8.477 129.664 121.223 -0.061 0.000 2.314 130 L HA 0.446 4.977 4.340 0.318 0.000 0.275 130 L C -2.303 174.574 176.870 0.011 0.000 1.068 130 L CA -1.380 53.434 54.840 -0.044 0.000 0.894 130 L CB 0.402 42.385 42.059 -0.128 0.000 1.275 130 L HN 0.327 nan 8.230 nan 0.000 0.432 131 P HA 0.258 nan 4.420 nan 0.000 0.275 131 P C -0.869 176.428 177.300 -0.005 0.000 1.228 131 P CA -0.093 62.998 63.100 -0.016 0.000 0.786 131 P CB 0.821 32.489 31.700 -0.054 0.000 0.927 132 L N 2.509 123.711 121.223 -0.035 0.000 2.386 132 L HA 0.522 5.053 4.340 0.318 0.000 0.271 132 L C 0.421 177.256 176.870 -0.057 0.000 0.993 132 L CA -0.834 53.960 54.840 -0.076 0.000 0.819 132 L CB 2.273 44.262 42.059 -0.116 0.000 1.294 132 L HN 0.200 nan 8.230 nan 0.000 0.414 133 R N 1.925 122.389 120.500 -0.060 0.000 2.196 133 R HA 0.526 5.056 4.340 0.318 0.000 0.340 133 R C -0.169 176.108 176.300 -0.039 0.000 1.043 133 R CA -0.333 55.742 56.100 -0.041 0.000 0.883 133 R CB 1.378 31.659 30.300 -0.031 0.000 1.078 133 R HN 0.701 nan 8.270 nan 0.000 0.462 134 A N 3.362 126.166 122.820 -0.028 0.000 2.366 134 A HA 0.284 4.795 4.320 0.318 0.000 0.272 134 A C 0.528 178.103 177.584 -0.016 0.000 1.135 134 A CA -0.695 51.330 52.037 -0.020 0.000 0.804 134 A CB 0.429 19.423 19.000 -0.010 0.000 1.064 134 A HN 0.630 nan 8.150 nan 0.000 0.499 135 V N 0.975 120.879 119.914 -0.016 0.000 2.843 135 V HA 0.354 4.665 4.120 0.318 0.000 0.305 135 V C -2.522 173.567 176.094 -0.009 0.000 1.065 135 V CA -1.772 60.520 62.300 -0.012 0.000 1.116 135 V CB -0.012 31.804 31.823 -0.012 0.000 0.968 135 V HN 0.703 nan 8.190 nan 0.000 0.487 136 P HA 0.335 nan 4.420 nan 0.000 0.265 136 P C 0.960 178.257 177.300 -0.006 0.000 1.193 136 P CA 1.700 64.797 63.100 -0.006 0.000 0.765 136 P CB 0.784 32.481 31.700 -0.005 0.000 0.823 137 G N 1.632 110.429 108.800 -0.005 0.000 2.213 137 G HA2 -0.289 3.862 3.960 0.318 0.000 0.236 137 G HA3 -0.289 3.862 3.960 0.318 0.000 0.236 137 G C 0.442 175.339 174.900 -0.005 0.000 0.991 137 G CA 0.053 45.150 45.100 -0.005 0.000 0.629 137 G HN 0.559 nan 8.290 nan 0.000 0.517 138 L N -1.705 119.515 121.223 -0.005 0.000 5.840 138 L HA -0.364 4.167 4.340 0.318 0.000 0.053 138 L C 2.439 179.307 176.870 -0.004 0.000 2.327 138 L CA 1.904 56.741 54.840 -0.005 0.000 1.715 138 L CB -1.391 40.664 42.059 -0.006 0.000 2.706 138 L HN 0.164 nan 8.230 nan 0.000 0.957 139 L N -0.296 120.924 121.223 -0.004 0.000 2.353 139 L HA -0.148 4.383 4.340 0.318 0.000 0.220 139 L C 2.386 179.255 176.870 -0.003 0.000 1.133 139 L CA 1.295 56.133 54.840 -0.002 0.000 0.798 139 L CB -0.492 41.565 42.059 -0.004 0.000 0.922 139 L HN 0.406 nan 8.230 nan 0.000 0.445 140 K N -0.315 120.082 120.400 -0.004 0.000 2.418 140 K HA -0.119 4.391 4.320 0.318 0.000 0.195 140 K C 1.845 178.441 176.600 -0.006 0.000 1.035 140 K CA 0.503 56.787 56.287 -0.006 0.000 1.003 140 K CB 0.262 32.757 32.500 -0.008 0.000 0.793 140 K HN 0.028 nan 8.250 nan 0.000 0.494 141 K N 0.592 120.989 120.400 -0.005 0.000 2.306 141 K HA 0.113 4.624 4.320 0.318 0.000 0.200 141 K C 0.057 176.654 176.600 -0.005 0.000 1.083 141 K CA 0.422 56.706 56.287 -0.005 0.000 0.959 141 K CB 0.711 33.207 32.500 -0.006 0.000 0.994 141 K HN -0.175 nan 8.250 nan 0.000 0.492 142 R N 0.346 120.844 120.500 -0.003 0.000 2.533 142 R HA 0.317 4.848 4.340 0.318 0.000 0.288 142 R C -0.876 175.428 176.300 0.005 0.000 1.039 142 R CA -0.464 55.635 56.100 -0.002 0.000 0.909 142 R CB 1.004 31.300 30.300 -0.006 0.000 1.195 142 R HN -0.042 nan 8.270 nan 0.000 0.438 143 R N 2.281 122.787 120.500 0.011 0.000 3.192 143 R HA 0.140 4.671 4.340 0.318 0.000 0.264 143 R C 0.430 176.765 176.300 0.058 0.000 1.464 143 R CA 0.100 56.215 56.100 0.026 0.000 1.309 143 R CB 0.699 31.012 30.300 0.021 0.000 1.283 143 R HN 0.601 nan 8.270 nan 0.000 0.584 144 G N -1.277 107.551 108.800 0.047 0.000 2.537 144 G HA2 0.018 4.168 3.960 0.318 0.000 0.273 144 G HA3 0.018 4.168 3.960 0.318 0.000 0.273 144 G C 0.303 175.302 174.900 0.165 0.000 1.189 144 G CA -0.548 44.592 45.100 0.066 0.000 0.881 144 G HN 0.426 nan 8.290 nan 0.000 0.535 145 H N -0.067 118.996 119.070 -0.012 0.000 2.491 145 H HA -0.085 4.660 4.556 0.315 0.000 0.290 145 H C 2.542 177.869 175.328 -0.001 0.000 1.050 145 H CA 1.179 57.227 56.048 0.001 0.000 1.309 145 H CB 0.365 30.135 29.762 0.014 0.000 1.392 145 H HN 0.461 nan 8.280 nan 0.000 0.554 146 T N 0.775 115.391 114.554 0.103 0.000 2.674 146 T HA -0.132 4.409 4.350 0.318 0.000 0.265 146 T C 1.764 176.482 174.700 0.029 0.000 1.039 146 T CA 1.364 63.487 62.100 0.038 0.000 1.150 146 T CB -0.105 68.752 68.868 -0.019 0.000 0.864 146 T HN 0.340 nan 8.240 nan 0.000 0.427 147 E N 1.257 121.471 120.200 0.024 0.000 2.110 147 E HA 0.050 4.590 4.350 0.318 0.000 0.193 147 E C 2.316 178.919 176.600 0.005 0.000 0.988 147 E CA 0.997 57.404 56.400 0.010 0.000 0.804 147 E CB -0.520 29.184 29.700 0.008 0.000 0.745 147 E HN 0.484 nan 8.360 nan 0.000 0.458 148 A N 0.995 123.823 122.820 0.013 0.000 1.877 148 A HA -0.119 4.392 4.320 0.318 0.000 0.216 148 A C 2.376 179.939 177.584 -0.036 0.000 1.186 148 A CA 1.944 53.966 52.037 -0.024 0.000 0.620 148 A CB -0.921 18.051 19.000 -0.046 0.000 0.822 148 A HN 0.296 nan 8.150 nan 0.000 0.443 149 A N -0.531 122.297 122.820 0.013 0.000 1.883 149 A HA -0.051 4.459 4.320 0.318 0.000 0.217 149 A C 2.224 179.830 177.584 0.037 0.000 1.186 149 A CA 1.977 54.045 52.037 0.052 0.000 0.624 149 A CB -1.044 18.013 19.000 0.094 0.000 0.822 149 A HN 0.461 nan 8.150 nan 0.000 0.444 150 V N -0.302 119.626 119.914 0.023 0.000 2.427 150 V HA -0.270 4.041 4.120 0.318 0.000 0.248 150 V C 2.685 178.773 176.094 -0.011 0.000 1.051 150 V CA 2.288 64.599 62.300 0.017 0.000 1.048 150 V CB -0.795 31.034 31.823 0.011 0.000 0.666 150 V HN 0.716 nan 8.190 nan 0.000 0.456 151 Q N 0.014 119.793 119.800 -0.034 0.000 2.079 151 Q HA -0.139 4.392 4.340 0.318 0.000 0.200 151 Q C 2.095 178.027 176.000 -0.112 0.000 0.974 151 Q CA 1.775 57.547 55.803 -0.052 0.000 0.840 151 Q CB -0.313 28.397 28.738 -0.046 0.000 0.898 151 Q HN 0.605 nan 8.270 nan 0.000 0.430 152 L N -0.491 120.605 121.223 -0.212 0.000 2.017 152 L HA -0.195 4.335 4.340 0.318 0.000 0.208 152 L C 2.442 179.058 176.870 -0.424 0.000 1.073 152 L CA 1.382 55.932 54.840 -0.482 0.000 0.745 152 L CB -0.446 41.083 42.059 -0.883 0.000 0.894 152 L HN 0.185 nan 8.230 nan 0.000 0.432 153 S N -0.995 114.628 115.700 -0.128 0.000 2.382 153 S HA -0.170 4.491 4.470 0.318 0.000 0.228 153 S C 1.986 176.618 174.600 0.052 0.000 1.027 153 S CA 1.769 60.056 58.200 0.145 0.000 0.991 153 S CB -0.266 63.047 63.200 0.188 0.000 0.823 153 S HN 0.456 nan 8.310 nan 0.000 0.469 154 T N 2.806 117.363 114.554 0.005 0.000 2.737 154 T HA 0.049 4.590 4.350 0.318 0.000 0.265 154 T C 1.737 176.439 174.700 0.003 0.000 1.038 154 T CA 0.937 63.042 62.100 0.007 0.000 1.144 154 T CB -0.409 68.460 68.868 0.001 0.000 0.866 154 T HN 0.254 nan 8.240 nan 0.000 0.434 155 L N 0.738 121.947 121.223 -0.022 0.000 2.191 155 L HA -0.002 4.528 4.340 0.318 0.000 0.212 155 L C 2.683 179.551 176.870 -0.003 0.000 1.103 155 L CA 0.874 55.709 54.840 -0.008 0.000 0.769 155 L CB -0.472 41.567 42.059 -0.034 0.000 0.908 155 L HN 0.227 nan 8.230 nan 0.000 0.438 156 A N -0.530 122.288 122.820 -0.004 0.000 2.238 156 A HA 0.298 4.808 4.320 0.318 0.000 0.208 156 A C 1.752 179.368 177.584 0.053 0.000 1.177 156 A CA 0.662 52.727 52.037 0.048 0.000 0.804 156 A CB -0.442 18.651 19.000 0.155 0.000 0.823 156 A HN 0.496 nan 8.150 nan 0.000 0.482 157 G N -1.255 107.568 108.800 0.039 0.000 2.143 157 G HA2 -0.227 3.924 3.960 0.318 0.000 0.248 157 G HA3 -0.227 3.924 3.960 0.318 0.000 0.248 157 G C 0.126 175.047 174.900 0.034 0.000 0.991 157 G CA 0.610 45.729 45.100 0.032 0.000 0.689 157 G HN 0.450 nan 8.290 nan 0.000 0.522 158 L N -0.538 120.715 121.223 0.051 0.000 2.397 158 L HA 0.521 5.052 4.340 0.318 0.000 0.266 158 L C 0.907 177.801 176.870 0.039 0.000 1.040 158 L CA -1.365 53.503 54.840 0.046 0.000 0.800 158 L CB 0.379 42.481 42.059 0.072 0.000 1.324 158 L HN -0.008 nan 8.230 nan 0.000 0.469 159 Q N 2.015 121.832 119.800 0.028 0.000 2.361 159 Q HA 0.076 4.606 4.340 0.318 0.000 0.276 159 Q C -2.035 173.985 176.000 0.033 0.000 1.022 159 Q CA -1.393 54.424 55.803 0.023 0.000 0.898 159 Q CB 0.060 28.805 28.738 0.012 0.000 1.246 159 Q HN 0.243 nan 8.270 nan 0.000 0.410 160 P HA 0.123 nan 4.420 nan 0.000 0.235 160 P C -1.209 176.106 177.300 0.026 0.000 1.720 160 P CA 0.265 63.380 63.100 0.026 0.000 1.003 160 P CB -0.178 31.531 31.700 0.015 0.000 1.968 161 A N 0.695 123.539 122.820 0.040 0.000 2.517 161 A HA 0.766 5.277 4.320 0.318 0.000 0.297 161 A C -0.340 177.281 177.584 0.062 0.000 1.050 161 A CA -0.494 51.564 52.037 0.035 0.000 0.694 161 A CB 1.738 20.747 19.000 0.015 0.000 1.277 161 A HN 0.354 nan 8.150 nan 0.000 0.400 162 G N -0.870 107.970 108.800 0.067 0.000 2.798 162 G HA2 0.762 4.913 3.960 0.318 0.000 0.286 162 G HA3 0.762 4.913 3.960 0.318 0.000 0.286 162 G C -1.549 173.394 174.900 0.071 0.000 1.389 162 G CA -0.304 44.855 45.100 0.098 0.000 0.894 162 G HN 1.856 nan 8.290 nan 0.000 0.488 163 V N 0.470 120.438 119.914 0.089 0.000 2.760 163 V HA 0.803 5.114 4.120 0.318 0.000 0.309 163 V C -0.843 175.346 176.094 0.158 0.000 1.077 163 V CA -0.717 61.642 62.300 0.099 0.000 0.910 163 V CB 1.352 33.225 31.823 0.083 0.000 1.008 163 V HN 1.008 nan 8.190 nan 0.000 0.424 164 I N 3.934 124.591 120.570 0.146 0.000 3.095 164 I HA 0.956 5.317 4.170 0.318 0.000 0.310 164 I C -1.047 175.154 176.117 0.140 0.000 1.196 164 I CA -0.565 60.833 61.300 0.163 0.000 0.985 164 I CB 2.077 40.168 38.000 0.152 0.000 1.250 164 I HN 0.800 nan 8.210 nan 0.000 0.446 165 C N 2.513 121.888 119.300 0.126 0.000 3.283 165 C HA 0.394 5.045 4.460 0.318 0.000 0.359 165 C C -1.192 173.835 174.990 0.062 0.000 1.160 165 C CA -0.305 58.773 59.018 0.099 0.000 1.232 165 C CB 2.103 29.891 27.740 0.080 0.000 1.571 165 C HN 0.962 nan 8.230 nan 0.000 0.522 166 E N 2.563 122.797 120.200 0.057 0.000 2.316 166 E HA 0.449 4.990 4.350 0.318 0.000 0.275 166 E C -0.535 176.034 176.600 -0.052 0.000 1.029 166 E CA 0.125 56.537 56.400 0.020 0.000 0.871 166 E CB 0.463 30.181 29.700 0.031 0.000 1.022 166 E HN 0.493 nan 8.360 nan 0.000 0.418 167 L N 3.238 124.395 121.223 -0.109 0.000 2.416 167 L HA 0.235 4.765 4.340 0.318 0.000 0.272 167 L C -0.206 176.576 176.870 -0.148 0.000 1.161 167 L CA -0.430 54.277 54.840 -0.222 0.000 0.845 167 L CB 0.298 42.138 42.059 -0.364 0.000 1.119 167 L HN 0.381 nan 8.230 nan 0.000 0.464 168 V N 1.020 120.851 119.914 -0.137 0.000 2.789 168 V HA 0.567 4.878 4.120 0.318 0.000 0.311 168 V C -0.230 175.837 176.094 -0.045 0.000 1.073 168 V CA -1.220 61.038 62.300 -0.072 0.000 0.921 168 V CB 1.817 33.613 31.823 -0.045 0.000 1.009 168 V HN 0.651 nan 8.190 nan 0.000 0.426 169 R N 2.146 122.635 120.500 -0.019 0.000 2.491 169 R HA 0.273 4.804 4.340 0.318 0.000 0.283 169 R C 0.293 176.613 176.300 0.032 0.000 1.072 169 R CA -0.248 55.862 56.100 0.016 0.000 1.048 169 R CB 0.582 30.891 30.300 0.014 0.000 0.983 169 R HN 0.796 nan 8.270 nan 0.000 0.450 170 D N 2.505 122.944 120.400 0.066 0.000 2.224 170 D HA -0.106 4.725 4.640 0.318 0.000 0.205 170 D C 1.016 177.338 176.300 0.036 0.000 0.965 170 D CA 1.289 55.324 54.000 0.058 0.000 0.852 170 D CB 0.310 41.167 40.800 0.094 0.000 0.947 170 D HN 0.534 nan 8.370 nan 0.000 0.494 171 E N 0.656 120.878 120.200 0.037 0.000 2.072 171 E HA -0.135 4.405 4.350 0.318 0.000 0.191 171 E C 0.865 177.474 176.600 0.015 0.000 0.985 171 E CA 1.520 57.936 56.400 0.025 0.000 0.801 171 E CB 0.086 29.802 29.700 0.026 0.000 0.750 171 E HN 0.388 nan 8.360 nan 0.000 0.452 172 D N -3.182 117.225 120.400 0.012 0.000 2.516 172 D HA 0.198 5.029 4.640 0.318 0.000 0.241 172 D C 0.984 177.283 176.300 -0.001 0.000 1.246 172 D CA 0.316 54.318 54.000 0.005 0.000 0.808 172 D CB 0.307 41.110 40.800 0.004 0.000 1.147 172 D HN 0.145 nan 8.370 nan 0.000 0.527 173 G N 0.683 109.482 108.800 -0.001 0.000 2.162 173 G HA2 -0.282 3.868 3.960 0.318 0.000 0.260 173 G HA3 -0.282 3.868 3.960 0.318 0.000 0.260 173 G C 0.006 174.898 174.900 -0.013 0.000 0.976 173 G CA 0.404 45.498 45.100 -0.009 0.000 0.655 173 G HN 0.400 nan 8.290 nan 0.000 0.533 174 L N 0.075 121.292 121.223 -0.009 0.000 2.371 174 L HA 0.535 5.065 4.340 0.318 0.000 0.272 174 L C 1.205 178.065 176.870 -0.016 0.000 1.124 174 L CA -1.041 53.792 54.840 -0.010 0.000 0.816 174 L CB 0.638 42.694 42.059 -0.005 0.000 1.129 174 L HN 0.055 nan 8.230 nan 0.000 0.448 175 M N 2.550 122.140 119.600 -0.017 0.000 2.249 175 M HA 0.116 4.787 4.480 0.318 0.000 0.340 175 M C 0.058 176.345 176.300 -0.021 0.000 1.166 175 M CA 0.955 56.241 55.300 -0.023 0.000 1.115 175 M CB 0.234 32.826 32.600 -0.013 0.000 1.606 175 M HN 0.400 nan 8.290 nan 0.000 0.448 176 M N 2.963 122.538 119.600 -0.041 0.000 2.184 176 M HA 0.158 4.829 4.480 0.318 0.000 0.351 176 M C 0.323 176.618 176.300 -0.008 0.000 1.395 176 M CA -0.021 55.258 55.300 -0.034 0.000 1.117 176 M CB 0.452 33.002 32.600 -0.083 0.000 1.708 176 M HN 0.481 nan 8.290 nan 0.000 0.468 177 R N 1.205 121.710 120.500 0.008 0.000 2.574 177 R HA 0.230 4.760 4.340 0.318 0.000 0.266 177 R C 0.994 177.312 176.300 0.030 0.000 1.157 177 R CA -0.524 55.591 56.100 0.024 0.000 1.187 177 R CB 0.115 30.429 30.300 0.024 0.000 1.179 177 R HN 0.614 nan 8.270 nan 0.000 0.600 178 L N 1.060 122.310 121.223 0.045 0.000 1.997 178 L HA -0.275 4.256 4.340 0.318 0.000 0.216 178 L C 1.047 177.926 176.870 0.015 0.000 1.074 178 L CA 2.085 56.951 54.840 0.044 0.000 0.763 178 L CB -0.617 41.480 42.059 0.064 0.000 0.890 178 L HN 0.612 nan 8.230 nan 0.000 0.434 179 D N -0.401 120.007 120.400 0.014 0.000 2.104 179 D HA -0.190 4.641 4.640 0.318 0.000 0.194 179 D C 1.885 178.196 176.300 0.018 0.000 0.994 179 D CA 1.571 55.575 54.000 0.006 0.000 0.830 179 D CB -0.297 40.508 40.800 0.009 0.000 0.959 179 D HN 0.439 nan 8.370 nan 0.000 0.452 180 D N -0.564 119.852 120.400 0.027 0.000 2.178 180 D HA -0.076 4.754 4.640 0.318 0.000 0.202 180 D C 2.123 178.469 176.300 0.077 0.000 0.974 180 D CA 0.394 54.422 54.000 0.046 0.000 0.841 180 D CB -0.333 40.486 40.800 0.031 0.000 0.953 180 D HN 0.223 nan 8.370 nan 0.000 0.478 181 C N 0.644 119.975 119.300 0.051 0.000 2.440 181 C HA -0.073 4.578 4.460 0.318 0.000 0.278 181 C C 2.614 177.668 174.990 0.106 0.000 1.295 181 C CA -0.097 58.967 59.018 0.076 0.000 1.738 181 C CB -0.635 27.132 27.740 0.044 0.000 1.987 181 C HN 0.329 nan 8.230 nan 0.000 0.492 182 I N 0.902 121.494 120.570 0.037 0.000 2.226 182 I HA -0.199 4.161 4.170 0.318 0.000 0.245 182 I C 2.597 178.732 176.117 0.031 0.000 1.100 182 I CA 1.504 62.804 61.300 -0.001 0.000 1.374 182 I CB -1.622 36.346 38.000 -0.053 0.000 1.057 182 I HN 0.521 nan 8.210 nan 0.000 0.413 183 Q N 0.079 119.908 119.800 0.049 0.000 2.079 183 Q HA -0.241 4.290 4.340 0.318 0.000 0.200 183 Q C 2.397 178.437 176.000 0.066 0.000 0.974 183 Q CA 1.579 57.406 55.803 0.040 0.000 0.840 183 Q CB -0.182 28.582 28.738 0.045 0.000 0.898 183 Q HN 0.384 nan 8.270 nan 0.000 0.430 184 F N 0.208 120.158 119.950 -0.001 0.000 2.146 184 F HA -0.026 4.695 4.527 0.324 0.000 0.298 184 F C 1.961 177.821 175.800 0.099 0.000 1.096 184 F CA 1.785 59.813 58.000 0.048 0.000 1.275 184 F CB -0.580 38.422 39.000 0.002 0.000 1.008 184 F HN 0.142 nan 8.300 nan 0.000 0.480 185 G N 0.106 109.028 108.800 0.203 0.000 2.418 185 G HA2 -0.258 3.892 3.960 0.318 0.000 0.217 185 G HA3 -0.258 3.892 3.960 0.318 0.000 0.217 185 G C 1.731 176.632 174.900 0.001 0.000 1.158 185 G CA 0.859 46.028 45.100 0.116 0.000 0.771 185 G HN 0.323 nan 8.290 nan 0.000 0.545 186 K N 0.158 120.540 120.400 -0.030 0.000 2.103 186 K HA 0.007 4.517 4.320 0.318 0.000 0.204 186 K C 2.407 178.925 176.600 -0.137 0.000 1.052 186 K CA 1.031 57.278 56.287 -0.067 0.000 0.945 186 K CB -0.097 32.369 32.500 -0.057 0.000 0.722 186 K HN 0.255 nan 8.250 nan 0.000 0.443 187 K N 0.603 120.871 120.400 -0.221 0.000 2.097 187 K HA -0.150 4.361 4.320 0.318 0.000 0.205 187 K C 0.991 177.249 176.600 -0.569 0.000 1.050 187 K CA 1.495 57.539 56.287 -0.405 0.000 0.938 187 K CB 0.061 32.240 32.500 -0.535 0.000 0.718 187 K HN 0.268 nan 8.250 nan 0.000 0.442 188 H N -1.723 117.160 119.070 -0.311 0.000 2.594 188 H HA 0.253 5.003 4.556 0.323 0.000 0.279 188 H C 0.306 175.543 175.328 -0.152 0.000 1.042 188 H CA 0.366 56.260 56.048 -0.256 0.000 1.177 188 H CB 1.313 30.856 29.762 -0.366 0.000 1.524 188 H HN 0.411 nan 8.280 nan 0.000 0.537 189 G N 1.489 110.264 108.800 -0.042 0.000 2.314 189 G HA2 -0.278 3.873 3.960 0.318 0.000 0.292 189 G HA3 -0.278 3.873 3.960 0.318 0.000 0.292 189 G C -0.238 174.676 174.900 0.023 0.000 1.059 189 G CA 0.187 45.277 45.100 -0.017 0.000 0.982 189 G HN 0.385 nan 8.290 nan 0.000 0.505 190 I N -0.275 120.329 120.570 0.057 0.000 2.406 190 I HA 0.332 4.692 4.170 0.318 0.000 0.290 190 I C 0.606 176.786 176.117 0.105 0.000 0.999 190 I CA -0.956 60.410 61.300 0.110 0.000 1.124 190 I CB 1.661 39.777 38.000 0.192 0.000 1.289 190 I HN -0.005 nan 8.210 nan 0.000 0.441 191 K N 5.717 126.176 120.400 0.100 0.000 2.295 191 K HA 0.453 4.964 4.320 0.318 0.000 0.270 191 K C -0.712 175.955 176.600 0.112 0.000 1.011 191 K CA -0.321 56.018 56.287 0.086 0.000 0.953 191 K CB 0.871 33.416 32.500 0.075 0.000 0.956 191 K HN 0.347 nan 8.250 nan 0.000 0.477 192 I N 4.050 124.680 120.570 0.101 0.000 2.474 192 I HA 0.483 4.843 4.170 0.318 0.000 0.294 192 I C 0.114 176.387 176.117 0.260 0.000 1.005 192 I CA -0.851 60.538 61.300 0.147 0.000 1.113 192 I CB 0.834 38.877 38.000 0.071 0.000 1.289 192 I HN 0.644 nan 8.210 nan 0.000 0.436 193 I N 2.813 123.548 120.570 0.275 0.000 3.279 193 I HA 0.666 5.027 4.170 0.318 0.000 0.315 193 I C -1.195 174.975 176.117 0.087 0.000 1.187 193 I CA -0.804 60.631 61.300 0.224 0.000 0.953 193 I CB 2.717 40.746 38.000 0.048 0.000 1.279 193 I HN 0.647 nan 8.210 nan 0.000 0.465 194 N N 1.763 120.360 118.700 -0.171 0.000 2.321 194 N HA 0.353 5.284 4.740 0.318 0.000 0.290 194 N C 0.189 175.591 175.510 -0.181 0.000 1.212 194 N CA -0.776 52.135 53.050 -0.232 0.000 0.767 194 N CB 2.417 40.620 38.487 -0.473 0.000 1.494 194 N HN 0.577 nan 8.380 nan 0.000 0.479 195 I N 1.122 121.612 120.570 -0.134 0.000 2.163 195 I HA -0.245 4.116 4.170 0.318 0.000 0.243 195 I C 2.203 178.272 176.117 -0.080 0.000 1.085 195 I CA 1.433 62.679 61.300 -0.089 0.000 1.347 195 I CB -1.641 36.335 38.000 -0.041 0.000 1.044 195 I HN 0.701 nan 8.210 nan 0.000 0.408 196 N N 1.092 119.735 118.700 -0.095 0.000 2.094 196 N HA -0.274 4.656 4.740 0.318 0.000 0.191 196 N C 1.933 177.394 175.510 -0.083 0.000 1.023 196 N CA 1.742 54.744 53.050 -0.080 0.000 0.857 196 N CB -0.258 38.173 38.487 -0.093 0.000 1.013 196 N HN 0.445 nan 8.380 nan 0.000 0.426 197 Q N -0.641 119.078 119.800 -0.134 0.000 2.084 197 Q HA -0.159 4.372 4.340 0.318 0.000 0.202 197 Q C 1.922 177.899 176.000 -0.039 0.000 0.978 197 Q CA 1.211 56.950 55.803 -0.108 0.000 0.844 197 Q CB -0.192 28.434 28.738 -0.186 0.000 0.898 197 Q HN 0.419 nan 8.270 nan 0.000 0.426 198 L N 0.083 121.275 121.223 -0.052 0.000 2.072 198 L HA -0.101 4.430 4.340 0.318 0.000 0.205 198 L C 2.194 179.089 176.870 0.043 0.000 1.079 198 L CA 1.197 56.030 54.840 -0.012 0.000 0.752 198 L CB -0.449 41.576 42.059 -0.057 0.000 0.906 198 L HN 0.085 nan 8.230 nan 0.000 0.436 199 V N -0.298 119.620 119.914 0.008 0.000 2.407 199 V HA -0.279 4.031 4.120 0.318 0.000 0.248 199 V C 2.435 178.541 176.094 0.020 0.000 1.055 199 V CA 1.897 64.203 62.300 0.011 0.000 1.049 199 V CB -0.636 31.183 31.823 -0.007 0.000 0.662 199 V HN 0.500 nan 8.190 nan 0.000 0.455 200 E N -0.900 119.313 120.200 0.022 0.000 2.077 200 E HA -0.261 4.280 4.350 0.318 0.000 0.193 200 E C 2.104 178.728 176.600 0.040 0.000 0.989 200 E CA 1.692 58.104 56.400 0.020 0.000 0.800 200 E CB -0.274 29.436 29.700 0.016 0.000 0.746 200 E HN 0.745 nan 8.360 nan 0.000 0.452 201 Y N 1.231 121.508 120.300 -0.038 0.000 2.145 201 Y HA -0.181 4.560 4.550 0.318 0.000 0.286 201 Y C 1.926 177.808 175.900 -0.030 0.000 1.145 201 Y CA 1.507 59.588 58.100 -0.032 0.000 1.148 201 Y CB -0.061 38.377 38.460 -0.037 0.000 0.981 201 Y HN -0.069 nan 8.280 nan 0.000 0.507 202 I N -0.598 119.991 120.570 0.031 0.000 2.830 202 I HA -0.166 4.194 4.170 0.318 0.000 0.263 202 I C 1.362 177.427 176.117 -0.086 0.000 1.230 202 I CA 0.278 61.552 61.300 -0.044 0.000 1.480 202 I CB -0.394 37.629 38.000 0.039 0.000 1.095 202 I HN 0.057 nan 8.210 nan 0.000 0.455 203 S N -0.031 115.625 115.700 -0.072 0.000 2.552 203 S HA 0.310 4.971 4.470 0.318 0.000 0.271 203 S C 0.283 174.831 174.600 -0.087 0.000 1.168 203 S CA -0.593 57.569 58.200 -0.063 0.000 1.026 203 S CB 0.552 63.730 63.200 -0.037 0.000 1.120 203 S HN 0.089 nan 8.310 nan 0.000 0.514 204 K N 0.000 120.362 120.400 -0.063 0.000 2.780 204 K HA 0.000 4.511 4.320 0.318 0.000 0.191 204 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 204 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543