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 1iob_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDFTMQF DATA SEQUENCE VSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 P HA 0.412 nan 4.420 nan 0.000 0.254 2 P C -0.944 176.377 177.300 0.034 0.000 1.631 2 P CA 0.388 63.499 63.100 0.017 0.000 0.861 2 P CB -0.487 31.217 31.700 0.007 0.000 1.663 3 V N -1.637 118.305 119.914 0.047 0.000 2.540 3 V HA 0.458 4.571 4.120 -0.013 0.000 0.302 3 V C 0.160 176.319 176.094 0.109 0.000 1.035 3 V CA -1.221 61.127 62.300 0.080 0.000 0.873 3 V CB 2.185 34.055 31.823 0.077 0.000 0.992 3 V HN -0.245 nan 8.190 nan 0.000 0.428 4 R N 2.990 123.584 120.500 0.157 0.000 2.202 4 R HA 0.710 5.042 4.340 -0.013 0.000 0.334 4 R C -0.457 176.031 176.300 0.313 0.000 1.036 4 R CA -0.066 56.148 56.100 0.189 0.000 0.878 4 R CB 1.218 31.606 30.300 0.146 0.000 1.067 4 R HN 0.823 nan 8.270 nan 0.000 0.457 5 S N 2.244 118.086 115.700 0.236 0.000 2.766 5 S HA 0.675 5.137 4.470 -0.013 0.000 0.307 5 S C -1.202 173.557 174.600 0.265 0.000 1.121 5 S CA -0.733 57.605 58.200 0.232 0.000 0.980 5 S CB 1.400 64.686 63.200 0.143 0.000 1.159 5 S HN 0.454 nan 8.310 nan 0.000 0.546 6 L N 1.680 123.038 121.223 0.224 0.000 2.795 6 L HA 0.392 4.724 4.340 -0.013 0.000 0.260 6 L C -1.552 175.421 176.870 0.172 0.000 0.935 6 L CA -0.222 54.768 54.840 0.251 0.000 0.985 6 L CB 1.144 43.449 42.059 0.411 0.000 1.433 6 L HN 0.660 nan 8.230 nan 0.000 0.447 7 N N 3.759 122.552 118.700 0.156 0.000 2.530 7 N HA 0.741 5.474 4.740 -0.013 0.000 0.277 7 N C -0.860 174.714 175.510 0.106 0.000 1.168 7 N CA 0.013 53.127 53.050 0.107 0.000 0.979 7 N CB 1.047 39.582 38.487 0.080 0.000 1.141 7 N HN 0.733 nan 8.380 nan 0.000 0.459 8 C N 0.036 119.379 119.300 0.072 0.000 3.231 8 C HA 0.612 5.064 4.460 -0.013 0.000 0.343 8 C C -1.428 173.612 174.990 0.083 0.000 1.349 8 C CA -1.174 57.858 59.018 0.025 0.000 1.209 8 C CB 0.764 28.454 27.740 -0.082 0.000 1.475 8 C HN 0.818 nan 8.230 nan 0.000 0.460 9 T N 0.217 114.803 114.554 0.052 0.000 2.924 9 T HA 0.756 5.099 4.350 -0.013 0.000 0.291 9 T C -0.946 173.818 174.700 0.106 0.000 1.045 9 T CA -0.630 61.541 62.100 0.118 0.000 1.015 9 T CB 0.795 69.692 68.868 0.047 0.000 1.103 9 T HN 0.754 nan 8.240 nan 0.000 0.496 10 L N 1.108 122.434 121.223 0.171 0.000 2.354 10 L HA 0.688 5.020 4.340 -0.013 0.000 0.269 10 L C -0.266 176.723 176.870 0.200 0.000 1.005 10 L CA -0.928 53.983 54.840 0.119 0.000 0.819 10 L CB 2.134 44.136 42.059 -0.095 0.000 1.311 10 L HN 0.553 nan 8.230 nan 0.000 0.423 11 R N 0.893 121.545 120.500 0.253 0.000 2.574 11 R HA 0.285 4.618 4.340 -0.013 0.000 0.288 11 R C -1.162 175.243 176.300 0.176 0.000 1.004 11 R CA -0.663 55.547 56.100 0.183 0.000 0.895 11 R CB 1.672 32.026 30.300 0.090 0.000 1.191 11 R HN 0.711 nan 8.270 nan 0.000 0.444 12 D N 1.209 121.607 120.400 -0.003 0.000 2.384 12 D HA -0.044 4.588 4.640 -0.013 0.000 0.244 12 D C 0.626 176.762 176.300 -0.274 0.000 1.251 12 D CA -0.075 53.646 54.000 -0.465 0.000 0.961 12 D CB 0.817 41.282 40.800 -0.558 0.000 1.116 12 D HN 0.431 nan 8.370 nan 0.000 0.484 13 S N -1.173 114.331 115.700 -0.327 0.000 2.507 13 S HA -0.185 4.277 4.470 -0.013 0.000 0.235 13 S C 1.453 175.997 174.600 -0.093 0.000 0.988 13 S CA 0.582 58.684 58.200 -0.164 0.000 0.944 13 S CB -0.280 62.824 63.200 -0.160 0.000 0.762 13 S HN 0.468 nan 8.310 nan 0.000 0.526 14 Q N 0.524 120.263 119.800 -0.101 0.000 2.360 14 Q HA 0.308 4.640 4.340 -0.013 0.000 0.202 14 Q C 0.475 176.500 176.000 0.043 0.000 0.915 14 Q CA 0.322 56.117 55.803 -0.014 0.000 0.943 14 Q CB -0.264 28.460 28.738 -0.023 0.000 1.064 14 Q HN 0.561 nan 8.270 nan 0.000 0.511 15 Q N -0.992 118.795 119.800 -0.021 0.000 2.504 15 Q HA -0.173 4.160 4.340 -0.013 0.000 0.269 15 Q C -1.182 174.785 176.000 -0.056 0.000 0.970 15 Q CA 0.722 56.534 55.803 0.015 0.000 1.064 15 Q CB -1.029 27.765 28.738 0.093 0.000 1.355 15 Q HN 0.246 nan 8.270 nan 0.000 0.557 16 K N 0.173 120.456 120.400 -0.195 0.000 2.118 16 K HA 0.590 4.903 4.320 -0.013 0.000 0.267 16 K C -0.218 176.330 176.600 -0.087 0.000 0.991 16 K CA -0.260 55.846 56.287 -0.303 0.000 0.916 16 K CB 1.486 33.760 32.500 -0.376 0.000 1.041 16 K HN 0.068 nan 8.250 nan 0.000 0.455 17 S N 1.836 117.504 115.700 -0.053 0.000 2.651 17 S HA 0.450 4.912 4.470 -0.013 0.000 0.291 17 S C -0.028 174.587 174.600 0.025 0.000 1.141 17 S CA -0.907 57.301 58.200 0.014 0.000 1.027 17 S CB 0.784 63.991 63.200 0.011 0.000 1.043 17 S HN 0.332 nan 8.310 nan 0.000 0.530 18 L N 3.139 124.394 121.223 0.054 0.000 2.325 18 L HA 0.655 4.987 4.340 -0.013 0.000 0.279 18 L C -0.652 176.210 176.870 -0.014 0.000 1.054 18 L CA -0.976 53.894 54.840 0.050 0.000 0.804 18 L CB 0.815 42.947 42.059 0.122 0.000 1.200 18 L HN 0.384 nan 8.230 nan 0.000 0.436 19 V N 2.370 122.274 119.914 -0.018 0.000 2.971 19 V HA 0.346 4.458 4.120 -0.013 0.000 0.309 19 V C -0.539 175.527 176.094 -0.048 0.000 1.130 19 V CA -1.147 61.123 62.300 -0.049 0.000 0.964 19 V CB 2.232 34.036 31.823 -0.032 0.000 1.029 19 V HN 0.685 nan 8.190 nan 0.000 0.427 20 M N 3.498 123.052 119.600 -0.077 0.000 2.307 20 M HA 0.245 4.718 4.480 -0.013 0.000 0.346 20 M C 0.634 176.908 176.300 -0.042 0.000 1.552 20 M CA 0.629 55.886 55.300 -0.071 0.000 1.116 20 M CB -0.187 32.349 32.600 -0.106 0.000 1.889 20 M HN 0.885 nan 8.290 nan 0.000 0.460 21 S N 4.475 120.163 115.700 -0.019 0.000 2.288 21 S HA 0.356 4.818 4.470 -0.013 0.000 0.191 21 S C 0.977 175.571 174.600 -0.011 0.000 1.028 21 S CA 0.565 58.763 58.200 -0.003 0.000 1.030 21 S CB -0.633 62.579 63.200 0.021 0.000 0.932 21 S HN 0.916 nan 8.310 nan 0.000 0.463 22 G N 0.621 109.423 108.800 0.004 0.000 2.531 22 G HA2 0.464 4.416 3.960 -0.013 0.000 0.253 22 G HA3 0.464 4.416 3.960 -0.013 0.000 0.253 22 G C -1.907 172.960 174.900 -0.054 0.000 1.439 22 G CA -0.376 44.725 45.100 0.002 0.000 1.056 22 G HN 0.490 nan 8.290 nan 0.000 0.555 23 P HA 0.093 nan 4.420 nan 0.000 0.236 23 P C -0.462 176.441 177.300 -0.662 0.000 1.177 23 P CA 0.936 63.837 63.100 -0.330 0.000 0.773 23 P CB 0.182 31.721 31.700 -0.270 0.000 0.878 24 Y N -1.060 119.246 120.300 0.009 0.000 2.750 24 Y HA 0.350 4.897 4.550 -0.005 0.000 0.247 24 Y C 0.372 176.289 175.900 0.028 0.000 1.098 24 Y CA -0.511 57.600 58.100 0.020 0.000 1.120 24 Y CB 0.755 39.230 38.460 0.025 0.000 1.210 24 Y HN -0.176 nan 8.280 nan 0.000 0.601 25 E N 0.952 121.212 120.200 0.099 0.000 2.314 25 E HA 0.556 4.899 4.350 -0.013 0.000 0.272 25 E C -1.400 175.229 176.600 0.048 0.000 0.884 25 E CA -0.744 55.708 56.400 0.087 0.000 0.753 25 E CB 3.180 32.928 29.700 0.080 0.000 1.213 25 E HN 0.135 nan 8.360 nan 0.000 0.432 26 L N 1.978 123.240 121.223 0.065 0.000 2.334 26 L HA 0.537 4.869 4.340 -0.013 0.000 0.276 26 L C -0.285 176.624 176.870 0.065 0.000 1.014 26 L CA -0.776 54.094 54.840 0.050 0.000 0.815 26 L CB 1.514 43.613 42.059 0.067 0.000 1.268 26 L HN 0.170 nan 8.230 nan 0.000 0.428 27 K N 1.341 121.770 120.400 0.048 0.000 2.385 27 K HA 0.811 5.123 4.320 -0.013 0.000 0.248 27 K C -1.224 175.406 176.600 0.050 0.000 0.955 27 K CA -0.384 55.937 56.287 0.056 0.000 0.816 27 K CB 2.272 34.795 32.500 0.038 0.000 1.250 27 K HN 0.583 nan 8.250 nan 0.000 0.434 28 A N 2.971 125.824 122.820 0.054 0.000 2.303 28 A HA 0.735 5.048 4.320 -0.013 0.000 0.320 28 A C -1.496 176.080 177.584 -0.012 0.000 1.192 28 A CA -0.562 51.491 52.037 0.028 0.000 0.821 28 A CB -0.107 18.920 19.000 0.044 0.000 1.188 28 A HN 0.466 nan 8.150 nan 0.000 0.492 29 L N -0.605 120.593 121.223 -0.042 0.000 2.469 29 L HA 0.540 4.872 4.340 -0.013 0.000 0.256 29 L C -0.605 176.212 176.870 -0.088 0.000 1.006 29 L CA -1.074 53.737 54.840 -0.048 0.000 0.832 29 L CB 0.540 42.608 42.059 0.015 0.000 1.421 29 L HN 0.568 nan 8.230 nan 0.000 0.410 30 H N 1.348 120.430 119.070 0.020 0.000 3.215 30 H HA 0.522 5.069 4.556 -0.015 0.000 0.253 30 H C -0.735 174.601 175.328 0.012 0.000 1.102 30 H CA 0.437 56.494 56.048 0.015 0.000 1.482 30 H CB 0.551 30.319 29.762 0.010 0.000 1.542 30 H HN 0.475 nan 8.280 nan 0.000 0.498 31 L N 3.259 124.541 121.223 0.099 0.000 2.346 31 L HA 0.426 4.758 4.340 -0.013 0.000 0.274 31 L C -0.834 176.071 176.870 0.059 0.000 1.007 31 L CA -0.359 54.517 54.840 0.060 0.000 0.818 31 L CB 1.719 43.796 42.059 0.029 0.000 1.284 31 L HN 0.669 nan 8.230 nan 0.000 0.424 32 Q N 2.496 122.322 119.800 0.043 0.000 2.426 32 Q HA 0.555 4.887 4.340 -0.013 0.000 0.278 32 Q C -0.329 175.685 176.000 0.023 0.000 1.007 32 Q CA 0.042 55.867 55.803 0.036 0.000 0.850 32 Q CB 1.983 30.744 28.738 0.038 0.000 1.427 32 Q HN 1.006 nan 8.270 nan 0.000 0.391 33 G N 1.844 110.656 108.800 0.020 0.000 2.503 33 G HA2 -0.326 3.626 3.960 -0.013 0.000 0.235 33 G HA3 -0.326 3.626 3.960 -0.013 0.000 0.235 33 G C 0.112 175.018 174.900 0.010 0.000 1.179 33 G CA 0.408 45.517 45.100 0.014 0.000 0.944 33 G HN 0.572 nan 8.290 nan 0.000 0.580 34 Q N -0.131 119.673 119.800 0.007 0.000 2.245 34 Q HA 0.155 4.487 4.340 -0.013 0.000 0.201 34 Q C 1.968 177.969 176.000 0.002 0.000 0.955 34 Q CA 1.456 57.261 55.803 0.004 0.000 0.870 34 Q CB -0.147 28.593 28.738 0.002 0.000 0.945 34 Q HN 0.550 nan 8.270 nan 0.000 0.461 35 D N -0.386 120.017 120.400 0.004 0.000 2.384 35 D HA -0.073 4.559 4.640 -0.013 0.000 0.222 35 D C 0.864 177.164 176.300 0.001 0.000 0.976 35 D CA 0.541 54.543 54.000 0.003 0.000 0.915 35 D CB 0.082 40.887 40.800 0.008 0.000 0.896 35 D HN 0.226 nan 8.370 nan 0.000 0.523 36 M N 0.154 119.756 119.600 0.003 0.000 2.722 36 M HA -0.077 4.395 4.480 -0.013 0.000 0.238 36 M C 1.246 177.539 176.300 -0.012 0.000 1.098 36 M CA 0.617 55.917 55.300 0.001 0.000 1.062 36 M CB -0.139 32.465 32.600 0.007 0.000 1.573 36 M HN 0.112 nan 8.290 nan 0.000 0.531 37 E N 0.580 120.771 120.200 -0.014 0.000 2.158 37 E HA -0.200 4.143 4.350 -0.013 0.000 0.191 37 E C 1.196 177.774 176.600 -0.037 0.000 0.982 37 E CA 0.797 57.183 56.400 -0.024 0.000 0.823 37 E CB -0.546 29.142 29.700 -0.020 0.000 0.766 37 E HN 0.624 nan 8.360 nan 0.000 0.468 38 Q N 1.023 120.804 119.800 -0.033 0.000 2.452 38 Q HA -0.021 4.311 4.340 -0.013 0.000 0.214 38 Q C 0.180 176.145 176.000 -0.059 0.000 0.966 38 Q CA 0.098 55.875 55.803 -0.044 0.000 0.964 38 Q CB -0.363 28.357 28.738 -0.032 0.000 0.992 38 Q HN 0.365 nan 8.270 nan 0.000 0.517 39 Q N 1.431 121.194 119.800 -0.062 0.000 2.261 39 Q HA 0.213 4.545 4.340 -0.013 0.000 0.252 39 Q C -0.714 175.200 176.000 -0.143 0.000 0.915 39 Q CA -0.751 55.004 55.803 -0.079 0.000 0.915 39 Q CB 0.897 29.606 28.738 -0.049 0.000 1.204 39 Q HN 0.157 nan 8.270 nan 0.000 0.421 40 V N 5.480 125.265 119.914 -0.215 0.000 2.614 40 V HA 0.111 4.223 4.120 -0.013 0.000 0.291 40 V C -0.192 175.602 176.094 -0.499 0.000 1.049 40 V CA 0.079 62.135 62.300 -0.406 0.000 1.038 40 V CB 1.119 32.578 31.823 -0.607 0.000 0.980 40 V HN 0.596 nan 8.190 nan 0.000 0.481 41 V N 6.978 126.616 119.914 -0.459 0.000 2.370 41 V HA 0.331 4.444 4.120 -0.013 0.000 0.283 41 V C -0.226 175.601 176.094 -0.446 0.000 1.023 41 V CA 0.044 62.139 62.300 -0.342 0.000 0.857 41 V CB 1.307 33.029 31.823 -0.169 0.000 0.985 41 V HN 0.318 nan 8.190 nan 0.000 0.443 42 F N 2.574 122.449 119.950 -0.126 0.000 2.403 42 F HA 0.396 4.920 4.527 -0.006 0.000 0.326 42 F C 0.807 176.536 175.800 -0.119 0.000 1.081 42 F CA -0.488 57.418 58.000 -0.157 0.000 1.041 42 F CB 1.640 40.516 39.000 -0.207 0.000 1.234 42 F HN 0.283 nan 8.300 nan 0.000 0.503 43 S N 3.345 119.093 115.700 0.080 0.000 2.498 43 S HA 0.473 4.935 4.470 -0.013 0.000 0.324 43 S C -0.672 173.942 174.600 0.024 0.000 1.071 43 S CA -0.745 57.480 58.200 0.042 0.000 1.113 43 S CB 0.214 63.420 63.200 0.010 0.000 0.976 43 S HN 0.669 nan 8.310 nan 0.000 0.462 44 M N 5.067 124.671 119.600 0.007 0.000 2.113 44 M HA 0.456 4.929 4.480 -0.013 0.000 0.352 44 M C -0.955 175.257 176.300 -0.147 0.000 1.170 44 M CA -0.020 55.212 55.300 -0.112 0.000 1.053 44 M CB 0.749 33.257 32.600 -0.154 0.000 1.601 44 M HN 0.525 nan 8.290 nan 0.000 0.459 45 S N 4.757 120.357 115.700 -0.165 0.000 2.454 45 S HA 0.552 5.014 4.470 -0.013 0.000 0.306 45 S C -1.037 173.419 174.600 -0.239 0.000 1.100 45 S CA -0.516 57.642 58.200 -0.069 0.000 1.087 45 S CB 0.730 63.976 63.200 0.077 0.000 1.019 45 S HN 0.591 nan 8.310 nan 0.000 0.480 46 F N 4.571 124.577 119.950 0.093 0.000 2.404 46 F HA 0.304 4.824 4.527 -0.012 0.000 0.359 46 F C 0.467 176.309 175.800 0.071 0.000 1.134 46 F CA -0.919 57.131 58.000 0.084 0.000 1.160 46 F CB 0.269 39.313 39.000 0.073 0.000 1.186 46 F HN 0.295 nan 8.300 nan 0.000 0.526 47 V N 0.693 120.696 119.914 0.148 0.000 3.438 47 V HA 0.446 4.559 4.120 -0.013 0.000 0.298 47 V C -0.338 175.816 176.094 0.099 0.000 1.148 47 V CA -1.734 60.631 62.300 0.108 0.000 0.994 47 V CB 0.387 32.256 31.823 0.078 0.000 1.236 47 V HN 0.404 nan 8.190 nan 0.000 0.455 48 Q N -0.028 119.812 119.800 0.066 0.000 2.293 48 Q HA 0.613 4.945 4.340 -0.013 0.000 0.251 48 Q C -0.186 175.838 176.000 0.041 0.000 0.930 48 Q CA 0.538 56.371 55.803 0.050 0.000 0.893 48 Q CB 1.306 30.062 28.738 0.031 0.000 1.215 48 Q HN 1.084 nan 8.270 nan 0.000 0.425 49 G N 1.253 110.076 108.800 0.037 0.000 2.323 49 G HA2 0.059 4.011 3.960 -0.013 0.000 0.291 49 G HA3 0.059 4.011 3.960 -0.013 0.000 0.291 49 G C -1.656 173.260 174.900 0.027 0.000 1.278 49 G CA -0.831 44.284 45.100 0.025 0.000 0.860 49 G HN 0.438 nan 8.290 nan 0.000 0.504 50 E N 1.502 121.715 120.200 0.021 0.000 1.936 50 E HA 0.258 4.600 4.350 -0.013 0.000 0.267 50 E C 0.253 176.874 176.600 0.034 0.000 1.076 50 E CA -0.251 56.163 56.400 0.023 0.000 0.870 50 E CB 1.221 30.929 29.700 0.013 0.000 1.093 50 E HN 0.576 nan 8.360 nan 0.000 0.411 51 E N 1.458 121.684 120.200 0.042 0.000 2.408 51 E HA 0.224 4.566 4.350 -0.013 0.000 0.259 51 E C -0.270 176.354 176.600 0.041 0.000 1.110 51 E CA 0.067 56.498 56.400 0.053 0.000 0.929 51 E CB 0.783 30.517 29.700 0.056 0.000 0.971 51 E HN 0.344 nan 8.360 nan 0.000 0.438 52 S N 0.332 116.059 115.700 0.045 0.000 2.672 52 S HA 0.084 4.546 4.470 -0.013 0.000 0.271 52 S C 0.231 174.854 174.600 0.037 0.000 1.171 52 S CA -0.078 58.143 58.200 0.036 0.000 0.817 52 S CB 0.704 63.923 63.200 0.033 0.000 1.150 52 S HN 0.762 nan 8.310 nan 0.000 0.478 53 N N 0.127 118.845 118.700 0.030 0.000 2.300 53 N HA -0.048 4.684 4.740 -0.013 0.000 0.179 53 N C 0.595 176.124 175.510 0.032 0.000 1.016 53 N CA 1.864 54.931 53.050 0.028 0.000 0.876 53 N CB -0.181 38.319 38.487 0.021 0.000 0.979 53 N HN 0.598 nan 8.380 nan 0.000 0.432 54 D N -1.355 119.063 120.400 0.030 0.000 2.417 54 D HA 0.154 4.787 4.640 -0.013 0.000 0.207 54 D C -0.272 176.046 176.300 0.030 0.000 1.075 54 D CA 0.182 54.198 54.000 0.027 0.000 0.851 54 D CB 0.311 41.125 40.800 0.024 0.000 0.976 54 D HN 0.091 nan 8.370 nan 0.000 0.505 55 K N 0.728 121.151 120.400 0.039 0.000 2.376 55 K HA 0.425 4.737 4.320 -0.013 0.000 0.257 55 K C -1.250 175.389 176.600 0.065 0.000 0.939 55 K CA -0.740 55.573 56.287 0.044 0.000 0.809 55 K CB 2.132 34.657 32.500 0.042 0.000 1.121 55 K HN -0.075 nan 8.250 nan 0.000 0.425 56 I N 5.148 125.766 120.570 0.080 0.000 2.439 56 I HA 0.272 4.435 4.170 -0.013 0.000 0.285 56 I C -2.454 173.738 176.117 0.124 0.000 1.021 56 I CA -3.080 58.299 61.300 0.132 0.000 1.091 56 I CB 1.333 39.454 38.000 0.201 0.000 1.242 56 I HN 0.311 nan 8.210 nan 0.000 0.439 57 P HA 0.240 nan 4.420 nan 0.000 0.271 57 P C -0.946 176.403 177.300 0.082 0.000 1.220 57 P CA 0.063 63.222 63.100 0.100 0.000 0.768 57 P CB 0.933 32.681 31.700 0.079 0.000 0.848 58 V N 0.852 120.815 119.914 0.082 0.000 3.130 58 V HA 0.874 4.986 4.120 -0.013 0.000 0.310 58 V C -1.254 174.910 176.094 0.115 0.000 1.158 58 V CA -1.773 60.517 62.300 -0.016 0.000 1.029 58 V CB 1.878 33.602 31.823 -0.166 0.000 1.057 58 V HN 0.373 nan 8.190 nan 0.000 0.436 59 A N 3.838 126.705 122.820 0.077 0.000 2.340 59 A HA 0.874 5.186 4.320 -0.013 0.000 0.331 59 A C -1.158 176.497 177.584 0.119 0.000 1.140 59 A CA -0.646 51.513 52.037 0.202 0.000 0.801 59 A CB 1.353 20.475 19.000 0.204 0.000 1.234 59 A HN 0.650 nan 8.150 nan 0.000 0.469 60 L N 2.346 123.658 121.223 0.150 0.000 2.342 60 L HA 0.615 4.947 4.340 -0.013 0.000 0.276 60 L C 0.519 177.380 176.870 -0.016 0.000 0.997 60 L CA -0.360 54.436 54.840 -0.073 0.000 0.838 60 L CB 1.800 43.600 42.059 -0.432 0.000 1.224 60 L HN 0.859 nan 8.230 nan 0.000 0.416 61 G N 3.175 111.892 108.800 -0.139 0.000 2.511 61 G HA2 0.694 4.646 3.960 -0.013 0.000 0.318 61 G HA3 0.694 4.646 3.960 -0.013 0.000 0.318 61 G C -0.660 174.109 174.900 -0.219 0.000 1.210 61 G CA -0.772 44.005 45.100 -0.538 0.000 0.969 61 G HN 0.285 nan 8.290 nan 0.000 0.484 62 L N 1.656 122.702 121.223 -0.294 0.000 2.371 62 L HA 0.180 4.513 4.340 -0.013 0.000 0.272 62 L C 1.754 178.497 176.870 -0.212 0.000 1.124 62 L CA -0.909 53.783 54.840 -0.247 0.000 0.816 62 L CB 1.153 43.063 42.059 -0.249 0.000 1.129 62 L HN 0.564 nan 8.230 nan 0.000 0.448 63 K N 2.257 122.548 120.400 -0.182 0.000 1.988 63 K HA -0.224 4.088 4.320 -0.013 0.000 0.231 63 K C 0.782 177.328 176.600 -0.090 0.000 1.044 63 K CA 2.079 58.298 56.287 -0.113 0.000 1.013 63 K CB 0.055 32.489 32.500 -0.109 0.000 0.736 63 K HN 0.616 nan 8.250 nan 0.000 0.446 64 E N 0.250 120.397 120.200 -0.090 0.000 2.609 64 E HA 0.108 4.450 4.350 -0.013 0.000 0.208 64 E C -0.713 175.849 176.600 -0.064 0.000 1.013 64 E CA -0.095 56.269 56.400 -0.059 0.000 1.093 64 E CB 0.689 30.363 29.700 -0.043 0.000 1.129 64 E HN 0.141 nan 8.360 nan 0.000 0.450 65 K N 1.232 121.575 120.400 -0.095 0.000 2.328 65 K HA 0.256 4.569 4.320 -0.013 0.000 0.246 65 K C -0.250 176.299 176.600 -0.084 0.000 0.955 65 K CA -0.950 55.285 56.287 -0.087 0.000 0.817 65 K CB 1.174 33.602 32.500 -0.119 0.000 1.208 65 K HN -0.005 nan 8.250 nan 0.000 0.432 66 N N 3.401 122.088 118.700 -0.020 0.000 3.259 66 N HA 0.085 4.818 4.740 -0.013 0.000 0.308 66 N C -0.865 174.678 175.510 0.055 0.000 1.334 66 N CA -0.009 53.071 53.050 0.049 0.000 1.202 66 N CB -0.233 38.309 38.487 0.091 0.000 1.485 66 N HN 0.404 nan 8.380 nan 0.000 0.549 67 L N 1.244 122.419 121.223 -0.080 0.000 2.362 67 L HA 0.478 4.810 4.340 -0.013 0.000 0.275 67 L C -1.097 175.657 176.870 -0.194 0.000 0.998 67 L CA -0.966 53.865 54.840 -0.014 0.000 0.820 67 L CB 1.228 43.258 42.059 -0.048 0.000 1.270 67 L HN 0.098 nan 8.230 nan 0.000 0.415 68 Y N 2.366 122.696 120.300 0.051 0.000 2.499 68 Y HA 0.454 4.998 4.550 -0.010 0.000 0.347 68 Y C -0.384 175.647 175.900 0.220 0.000 0.987 68 Y CA -0.848 57.303 58.100 0.084 0.000 1.044 68 Y CB 2.060 40.476 38.460 -0.073 0.000 1.245 68 Y HN 0.278 nan 8.280 nan 0.000 0.461 69 L N 3.010 124.445 121.223 0.354 0.000 2.360 69 L HA 0.395 4.727 4.340 -0.013 0.000 0.276 69 L C 0.178 177.361 176.870 0.522 0.000 1.121 69 L CA 0.294 55.343 54.840 0.348 0.000 0.845 69 L CB 0.363 42.521 42.059 0.164 0.000 1.143 69 L HN 0.700 nan 8.230 nan 0.000 0.452 70 S N 2.103 118.017 115.700 0.356 0.000 2.595 70 S HA 0.710 5.172 4.470 -0.013 0.000 0.281 70 S C -1.020 173.641 174.600 0.102 0.000 1.117 70 S CA -0.899 57.392 58.200 0.151 0.000 0.873 70 S CB 1.550 64.706 63.200 -0.074 0.000 1.108 70 S HN 0.490 nan 8.310 nan 0.000 0.477 71 C N 3.117 122.403 119.300 -0.024 0.000 2.319 71 C HA 0.859 5.311 4.460 -0.013 0.000 0.323 71 C C -0.582 174.478 174.990 0.116 0.000 1.277 71 C CA -0.578 58.492 59.018 0.087 0.000 1.517 71 C CB -0.397 27.418 27.740 0.125 0.000 2.206 71 C HN 0.852 nan 8.230 nan 0.000 0.486 72 V N 1.370 121.348 119.914 0.107 0.000 3.130 72 V HA 0.639 4.751 4.120 -0.013 0.000 0.310 72 V C -0.889 175.205 176.094 0.000 0.000 1.158 72 V CA -1.273 61.077 62.300 0.083 0.000 1.029 72 V CB 0.823 32.635 31.823 -0.018 0.000 1.057 72 V HN 0.519 nan 8.190 nan 0.000 0.436 73 L N 2.338 123.567 121.223 0.010 0.000 2.331 73 L HA 0.515 4.847 4.340 -0.013 0.000 0.278 73 L C -0.480 176.337 176.870 -0.088 0.000 1.106 73 L CA -0.042 54.730 54.840 -0.113 0.000 0.824 73 L CB 0.637 42.658 42.059 -0.064 0.000 1.142 73 L HN 0.517 nan 8.230 nan 0.000 0.443 74 K N 3.056 123.390 120.400 -0.110 0.000 2.664 74 K HA 0.291 4.603 4.320 -0.013 0.000 0.234 74 K C -1.124 175.434 176.600 -0.069 0.000 0.980 74 K CA -0.454 55.791 56.287 -0.070 0.000 0.996 74 K CB 0.664 33.133 32.500 -0.053 0.000 1.190 74 K HN 0.475 nan 8.250 nan 0.000 0.479 75 D N 2.136 122.501 120.400 -0.058 0.000 2.995 75 D HA -0.151 4.481 4.640 -0.013 0.000 0.219 75 D C -0.660 175.604 176.300 -0.060 0.000 1.090 75 D CA 1.111 55.082 54.000 -0.048 0.000 0.816 75 D CB -1.273 39.504 40.800 -0.038 0.000 1.091 75 D HN 0.827 nan 8.370 nan 0.000 0.440 76 D N -2.439 117.916 120.400 -0.074 0.000 2.946 76 D HA -0.212 4.420 4.640 -0.013 0.000 0.202 76 D C 0.385 176.598 176.300 -0.145 0.000 1.068 76 D CA 1.221 55.170 54.000 -0.085 0.000 1.011 76 D CB -0.383 40.387 40.800 -0.050 0.000 1.105 76 D HN 0.344 nan 8.370 nan 0.000 0.425 77 K N 1.205 121.501 120.400 -0.173 0.000 2.206 77 K HA 0.393 4.705 4.320 -0.013 0.000 0.264 77 K C -2.787 173.533 176.600 -0.467 0.000 0.967 77 K CA -1.861 54.272 56.287 -0.257 0.000 0.844 77 K CB 1.604 34.032 32.500 -0.119 0.000 1.099 77 K HN -0.233 nan 8.250 nan 0.000 0.441 78 P HA 0.127 nan 4.420 nan 0.000 0.262 78 P C -0.961 175.978 177.300 -0.601 0.000 1.199 78 P CA 0.256 62.586 63.100 -1.284 0.000 0.763 78 P CB 0.506 30.820 31.700 -2.309 0.000 0.790 79 T N 3.481 117.835 114.554 -0.334 0.000 2.893 79 T HA 0.444 4.787 4.350 -0.013 0.000 0.293 79 T C -1.087 173.636 174.700 0.038 0.000 1.027 79 T CA -0.362 61.696 62.100 -0.069 0.000 0.988 79 T CB 0.736 69.566 68.868 -0.065 0.000 1.043 79 T HN -0.045 nan 8.240 nan 0.000 0.461 80 L N 4.795 126.093 121.223 0.125 0.000 2.276 80 L HA 0.514 4.846 4.340 -0.013 0.000 0.286 80 L C -0.687 176.266 176.870 0.137 0.000 1.061 80 L CA 0.126 55.067 54.840 0.168 0.000 0.807 80 L CB 0.334 42.506 42.059 0.189 0.000 1.177 80 L HN 0.631 nan 8.230 nan 0.000 0.429 81 Q N 4.087 123.970 119.800 0.138 0.000 2.456 81 Q HA 0.575 4.908 4.340 -0.013 0.000 0.283 81 Q C -1.647 174.455 176.000 0.169 0.000 1.084 81 Q CA -0.996 54.880 55.803 0.123 0.000 0.801 81 Q CB 1.792 30.569 28.738 0.066 0.000 1.434 81 Q HN 0.599 nan 8.270 nan 0.000 0.419 82 L N 1.815 123.156 121.223 0.197 0.000 2.281 82 L HA 0.399 4.731 4.340 -0.013 0.000 0.285 82 L C -0.279 176.763 176.870 0.286 0.000 1.074 82 L CA -0.126 54.876 54.840 0.270 0.000 0.817 82 L CB 1.191 43.440 42.059 0.316 0.000 1.168 82 L HN 0.753 nan 8.230 nan 0.000 0.434 83 E N 2.667 123.038 120.200 0.285 0.000 2.176 83 E HA 0.307 4.649 4.350 -0.013 0.000 0.267 83 E C -0.628 176.134 176.600 0.269 0.000 0.893 83 E CA -0.645 55.892 56.400 0.229 0.000 0.761 83 E CB 1.406 31.259 29.700 0.256 0.000 1.133 83 E HN 0.592 nan 8.360 nan 0.000 0.409 84 S N 4.842 120.683 115.700 0.235 0.000 2.565 84 S HA 0.442 4.904 4.470 -0.013 0.000 0.276 84 S C 0.086 174.738 174.600 0.087 0.000 1.326 84 S CA -0.721 57.601 58.200 0.203 0.000 1.045 84 S CB 1.126 64.471 63.200 0.243 0.000 0.918 84 S HN 0.444 nan 8.310 nan 0.000 0.505 85 V N -0.845 119.084 119.914 0.026 0.000 3.141 85 V HA 0.596 4.708 4.120 -0.013 0.000 0.312 85 V C -0.815 175.280 176.094 0.002 0.000 1.157 85 V CA -1.190 61.034 62.300 -0.125 0.000 1.041 85 V CB 1.242 32.656 31.823 -0.681 0.000 1.071 85 V HN 0.773 nan 8.190 nan 0.000 0.441 86 D N 4.291 124.736 120.400 0.075 0.000 2.451 86 D HA 0.170 4.802 4.640 -0.013 0.000 0.254 86 D C -1.564 174.848 176.300 0.187 0.000 1.204 86 D CA -0.744 53.344 54.000 0.147 0.000 0.896 86 D CB 1.038 41.953 40.800 0.191 0.000 1.136 86 D HN 0.392 nan 8.370 nan 0.000 0.499 87 P HA -0.095 nan 4.420 nan 0.000 0.234 87 P C 0.258 177.629 177.300 0.118 0.000 1.167 87 P CA 0.899 64.075 63.100 0.127 0.000 0.763 87 P CB 0.243 31.992 31.700 0.082 0.000 0.835 88 K N -0.113 120.349 120.400 0.104 0.000 2.166 88 K HA 0.053 4.366 4.320 -0.013 0.000 0.201 88 K C 1.380 178.003 176.600 0.039 0.000 1.052 88 K CA 0.950 57.275 56.287 0.062 0.000 0.969 88 K CB -0.270 32.255 32.500 0.042 0.000 0.761 88 K HN 0.139 nan 8.250 nan 0.000 0.459 89 N N -0.555 118.179 118.700 0.057 0.000 2.336 89 N HA 0.037 4.769 4.740 -0.013 0.000 0.189 89 N C -0.749 174.528 175.510 -0.388 0.000 1.113 89 N CA 0.252 53.224 53.050 -0.131 0.000 0.858 89 N CB 0.280 38.680 38.487 -0.145 0.000 0.970 89 N HN 0.056 nan 8.380 nan 0.000 0.471 90 Y N 0.191 120.464 120.300 -0.045 0.000 2.536 90 Y HA 0.476 5.019 4.550 -0.011 0.000 0.347 90 Y C -2.049 173.871 175.900 0.033 0.000 1.000 90 Y CA -2.377 55.678 58.100 -0.075 0.000 1.051 90 Y CB 1.193 39.542 38.460 -0.184 0.000 1.259 90 Y HN -0.108 nan 8.280 nan 0.000 0.468 91 P HA 0.414 nan 4.420 nan 0.000 0.278 91 P C -1.592 175.673 177.300 -0.058 0.000 1.266 91 P CA -0.824 62.354 63.100 0.130 0.000 0.807 91 P CB 1.445 33.264 31.700 0.200 0.000 1.094 92 K N -1.128 119.205 120.400 -0.112 0.000 2.466 92 K HA 0.436 4.748 4.320 -0.013 0.000 0.260 92 K C 0.487 177.059 176.600 -0.047 0.000 1.011 92 K CA -1.020 55.188 56.287 -0.131 0.000 0.871 92 K CB 1.835 34.171 32.500 -0.273 0.000 1.404 92 K HN 0.134 nan 8.250 nan 0.000 0.450 93 K N 0.613 120.997 120.400 -0.027 0.000 2.167 93 K HA -0.006 4.306 4.320 -0.013 0.000 0.203 93 K C 0.208 176.815 176.600 0.012 0.000 1.052 93 K CA 1.087 57.383 56.287 0.015 0.000 0.956 93 K CB 0.212 32.725 32.500 0.022 0.000 0.735 93 K HN 0.473 nan 8.250 nan 0.000 0.451 94 K N 1.906 122.297 120.400 -0.014 0.000 2.385 94 K HA 0.149 4.462 4.320 -0.013 0.000 0.229 94 K C -0.519 176.083 176.600 0.003 0.000 1.089 94 K CA -0.458 55.828 56.287 -0.002 0.000 1.060 94 K CB 0.375 32.869 32.500 -0.011 0.000 1.698 94 K HN 0.041 nan 8.250 nan 0.000 0.469 95 M N 1.645 121.266 119.600 0.036 0.000 2.157 95 M HA 0.103 4.575 4.480 -0.013 0.000 0.304 95 M C 0.274 176.680 176.300 0.176 0.000 1.171 95 M CA 0.152 55.521 55.300 0.115 0.000 1.157 95 M CB 0.414 33.094 32.600 0.133 0.000 1.403 95 M HN 0.362 nan 8.290 nan 0.000 0.473 96 E N 0.923 121.331 120.200 0.347 0.000 2.366 96 E HA 0.087 4.429 4.350 -0.013 0.000 0.266 96 E C 0.825 177.444 176.600 0.033 0.000 1.051 96 E CA -0.270 56.225 56.400 0.157 0.000 0.884 96 E CB 0.665 30.448 29.700 0.137 0.000 1.006 96 E HN 0.273 nan 8.360 nan 0.000 0.417 97 K N 2.049 122.398 120.400 -0.085 0.000 2.144 97 K HA -0.266 4.046 4.320 -0.013 0.000 0.209 97 K C 1.806 178.240 176.600 -0.277 0.000 1.047 97 K CA 1.352 57.539 56.287 -0.168 0.000 0.927 97 K CB -0.123 32.250 32.500 -0.212 0.000 0.716 97 K HN 0.453 nan 8.250 nan 0.000 0.454 98 R N -0.402 119.875 120.500 -0.371 0.000 2.103 98 R HA -0.152 4.180 4.340 -0.013 0.000 0.242 98 R C 2.000 178.020 176.300 -0.465 0.000 1.142 98 R CA 1.657 57.461 56.100 -0.492 0.000 0.960 98 R CB -0.188 29.681 30.300 -0.718 0.000 0.858 98 R HN 0.107 nan 8.270 nan 0.000 0.439 99 F N 0.139 119.997 119.950 -0.154 0.000 2.780 99 F HA 0.110 4.628 4.527 -0.015 0.000 0.299 99 F C 0.210 175.934 175.800 -0.127 0.000 1.146 99 F CA -0.103 57.850 58.000 -0.078 0.000 1.428 99 F CB 0.168 39.150 39.000 -0.030 0.000 1.115 99 F HN -0.137 nan 8.300 nan 0.000 0.583 100 V N 0.691 120.537 119.914 -0.114 0.000 2.439 100 V HA 0.180 4.292 4.120 -0.013 0.000 0.282 100 V C -0.599 175.270 176.094 -0.376 0.000 1.039 100 V CA -0.794 61.441 62.300 -0.107 0.000 0.913 100 V CB 0.699 32.486 31.823 -0.060 0.000 0.983 100 V HN -0.180 nan 8.190 nan 0.000 0.460 101 F N 3.168 123.155 119.950 0.061 0.000 2.546 101 F HA 0.452 4.973 4.527 -0.011 0.000 0.320 101 F C 0.360 176.208 175.800 0.079 0.000 1.076 101 F CA -0.694 57.354 58.000 0.080 0.000 0.928 101 F CB 1.437 40.523 39.000 0.145 0.000 1.189 101 F HN 0.359 nan 8.300 nan 0.000 0.465 102 N N 1.858 120.687 118.700 0.215 0.000 2.419 102 N HA 0.208 4.941 4.740 -0.013 0.000 0.264 102 N C -0.940 174.622 175.510 0.086 0.000 1.031 102 N CA -0.790 52.333 53.050 0.121 0.000 0.951 102 N CB 1.120 39.644 38.487 0.061 0.000 1.101 102 N HN 0.446 nan 8.380 nan 0.000 0.488 103 K N 3.515 123.931 120.400 0.027 0.000 2.276 103 K HA 0.331 4.644 4.320 -0.013 0.000 0.285 103 K C -1.072 175.444 176.600 -0.140 0.000 1.062 103 K CA -0.241 55.920 56.287 -0.210 0.000 0.918 103 K CB 0.416 32.837 32.500 -0.131 0.000 1.055 103 K HN 0.477 nan 8.250 nan 0.000 0.477 104 I N 3.492 123.943 120.570 -0.198 0.000 2.433 104 I HA 0.179 4.341 4.170 -0.013 0.000 0.292 104 I C -0.596 175.463 176.117 -0.097 0.000 1.001 104 I CA -0.806 60.447 61.300 -0.078 0.000 1.119 104 I CB 2.035 40.034 38.000 -0.002 0.000 1.289 104 I HN 0.551 nan 8.210 nan 0.000 0.438 105 E N 6.216 126.388 120.200 -0.046 0.000 2.089 105 E HA 0.440 4.783 4.350 -0.013 0.000 0.284 105 E C -1.058 175.532 176.600 -0.017 0.000 1.023 105 E CA -0.180 56.201 56.400 -0.031 0.000 0.819 105 E CB 0.668 30.367 29.700 -0.001 0.000 1.076 105 E HN 0.265 nan 8.360 nan 0.000 0.396 106 I N 4.211 124.767 120.570 -0.023 0.000 2.420 106 I HA 0.242 4.405 4.170 -0.013 0.000 0.282 106 I C -0.431 175.677 176.117 -0.015 0.000 1.019 106 I CA -0.764 60.525 61.300 -0.019 0.000 1.130 106 I CB 1.011 38.992 38.000 -0.031 0.000 1.262 106 I HN 0.548 nan 8.210 nan 0.000 0.454 107 N N 5.660 124.356 118.700 -0.008 0.000 2.671 107 N HA -0.269 4.463 4.740 -0.013 0.000 0.261 107 N C 0.590 176.100 175.510 0.001 0.000 1.053 107 N CA 1.108 54.155 53.050 -0.005 0.000 0.732 107 N CB -1.003 37.476 38.487 -0.012 0.000 0.887 107 N HN 1.003 nan 8.380 nan 0.000 0.546 108 N N -3.098 115.608 118.700 0.010 0.000 2.678 108 N HA -0.313 4.420 4.740 -0.013 0.000 0.250 108 N C -0.696 174.826 175.510 0.020 0.000 1.136 108 N CA 1.825 54.888 53.050 0.021 0.000 0.757 108 N CB -0.325 38.177 38.487 0.025 0.000 1.135 108 N HN 0.546 nan 8.380 nan 0.000 0.565 109 K N -0.232 120.172 120.400 0.007 0.000 2.346 109 K HA 0.648 4.960 4.320 -0.013 0.000 0.238 109 K C -0.229 176.367 176.600 -0.006 0.000 1.039 109 K CA -0.757 55.537 56.287 0.010 0.000 0.861 109 K CB 1.753 34.249 32.500 -0.007 0.000 1.278 109 K HN 0.083 nan 8.250 nan 0.000 0.460 110 L N 1.090 122.320 121.223 0.012 0.000 2.341 110 L HA 0.466 4.799 4.340 -0.013 0.000 0.267 110 L C -0.281 176.543 176.870 -0.075 0.000 1.009 110 L CA -0.658 54.116 54.840 -0.110 0.000 0.819 110 L CB 2.042 43.978 42.059 -0.204 0.000 1.323 110 L HN 0.490 nan 8.230 nan 0.000 0.425 111 E N 1.597 121.653 120.200 -0.240 0.000 2.293 111 E HA 0.467 4.809 4.350 -0.013 0.000 0.270 111 E C -1.716 174.717 176.600 -0.279 0.000 0.879 111 E CA -0.595 55.783 56.400 -0.037 0.000 0.756 111 E CB 2.717 32.480 29.700 0.105 0.000 1.208 111 E HN 0.238 nan 8.360 nan 0.000 0.428 112 F N 1.550 121.627 119.950 0.211 0.000 2.366 112 F HA 0.215 4.737 4.527 -0.010 0.000 0.366 112 F C 0.456 176.377 175.800 0.200 0.000 1.096 112 F CA -0.608 57.455 58.000 0.105 0.000 1.060 112 F CB 1.331 40.211 39.000 -0.200 0.000 1.282 112 F HN 0.317 nan 8.300 nan 0.000 0.450 113 E N 1.910 122.238 120.200 0.213 0.000 2.249 113 E HA 0.202 4.544 4.350 -0.013 0.000 0.280 113 E C -0.259 176.412 176.600 0.118 0.000 1.016 113 E CA -0.384 55.941 56.400 -0.124 0.000 0.830 113 E CB 1.409 30.945 29.700 -0.273 0.000 1.081 113 E HN 0.484 nan 8.360 nan 0.000 0.395 114 S N 3.003 118.753 115.700 0.082 0.000 2.516 114 S HA 0.145 4.607 4.470 -0.013 0.000 0.282 114 S C 0.896 175.416 174.600 -0.133 0.000 1.286 114 S CA 0.255 58.421 58.200 -0.056 0.000 1.066 114 S CB 0.988 64.251 63.200 0.105 0.000 0.884 114 S HN 0.588 nan 8.310 nan 0.000 0.491 115 A N 4.182 126.863 122.820 -0.232 0.000 2.015 115 A HA -0.028 4.284 4.320 -0.013 0.000 0.219 115 A C 2.073 179.508 177.584 -0.248 0.000 1.163 115 A CA 1.476 53.405 52.037 -0.180 0.000 0.646 115 A CB -0.617 18.284 19.000 -0.164 0.000 0.806 115 A HN 0.865 nan 8.150 nan 0.000 0.448 116 Q N -1.143 118.426 119.800 -0.386 0.000 2.062 116 Q HA 0.048 4.380 4.340 -0.013 0.000 0.196 116 Q C -0.604 174.914 176.000 -0.803 0.000 0.967 116 Q CA 1.046 56.454 55.803 -0.657 0.000 0.832 116 Q CB -0.027 28.145 28.738 -0.942 0.000 0.899 116 Q HN 0.519 nan 8.270 nan 0.000 0.442 117 F N 1.522 121.384 119.950 -0.146 0.000 2.311 117 F HA 0.430 4.949 4.527 -0.013 0.000 0.371 117 F C -2.145 173.689 175.800 0.055 0.000 1.083 117 F CA -3.140 54.796 58.000 -0.107 0.000 1.113 117 F CB 1.127 39.925 39.000 -0.338 0.000 1.349 117 F HN -0.050 nan 8.300 nan 0.000 0.470 118 P HA 0.048 nan 4.420 nan 0.000 0.265 118 P C 0.132 177.574 177.300 0.238 0.000 1.193 118 P CA 0.450 63.632 63.100 0.136 0.000 0.765 118 P CB 0.440 32.193 31.700 0.089 0.000 0.823 119 N N -0.976 117.767 118.700 0.072 0.000 2.901 119 N HA -0.158 4.575 4.740 -0.013 0.000 0.248 119 N C -1.215 174.292 175.510 -0.006 0.000 1.044 119 N CA 0.852 53.944 53.050 0.071 0.000 0.847 119 N CB -1.596 36.977 38.487 0.142 0.000 1.127 119 N HN 0.477 nan 8.380 nan 0.000 0.562 120 W N 0.754 121.959 121.300 -0.158 0.000 2.529 120 W HA 0.575 5.226 4.660 -0.015 0.000 0.321 120 W C 0.027 176.412 176.519 -0.223 0.000 1.047 120 W CA -0.292 57.045 57.345 -0.014 0.000 1.216 120 W CB 0.652 30.160 29.460 0.080 0.000 1.357 120 W HN -0.068 nan 8.180 nan 0.000 0.489 121 Y N 2.653 123.124 120.300 0.284 0.000 2.524 121 Y HA 0.503 5.045 4.550 -0.014 0.000 0.344 121 Y C 0.500 176.506 175.900 0.176 0.000 1.012 121 Y CA -1.437 56.800 58.100 0.229 0.000 1.068 121 Y CB 1.176 39.709 38.460 0.121 0.000 1.249 121 Y HN 0.061 nan 8.280 nan 0.000 0.468 122 I N 2.204 122.953 120.570 0.298 0.000 2.618 122 I HA 0.087 4.249 4.170 -0.013 0.000 0.284 122 I C -0.101 176.050 176.117 0.057 0.000 1.146 122 I CA 0.813 62.154 61.300 0.069 0.000 1.425 122 I CB 0.308 38.203 38.000 -0.175 0.000 1.383 122 I HN 0.539 nan 8.210 nan 0.000 0.562 123 S N 4.938 120.468 115.700 -0.282 0.000 2.570 123 S HA 0.707 5.170 4.470 -0.013 0.000 0.286 123 S C -0.480 173.764 174.600 -0.592 0.000 1.099 123 S CA -0.819 57.072 58.200 -0.516 0.000 0.913 123 S CB 2.165 64.736 63.200 -1.049 0.000 1.085 123 S HN 0.710 nan 8.310 nan 0.000 0.480 124 T N -0.905 113.519 114.554 -0.217 0.000 2.907 124 T HA 0.563 4.905 4.350 -0.013 0.000 0.290 124 T C -0.398 174.425 174.700 0.206 0.000 1.066 124 T CA -0.643 61.484 62.100 0.045 0.000 1.012 124 T CB 1.423 70.316 68.868 0.043 0.000 1.184 124 T HN 0.353 nan 8.240 nan 0.000 0.522 125 S N 0.334 116.192 115.700 0.264 0.000 2.617 125 S HA 0.200 4.662 4.470 -0.013 0.000 0.283 125 S C 1.008 175.663 174.600 0.091 0.000 1.189 125 S CA -0.347 57.975 58.200 0.202 0.000 1.036 125 S CB 1.532 64.836 63.200 0.174 0.000 1.014 125 S HN 0.774 nan 8.310 nan 0.000 0.522 126 Q N 2.893 122.735 119.800 0.071 0.000 2.135 126 Q HA 0.055 4.388 4.340 -0.013 0.000 0.204 126 Q C 0.676 176.714 176.000 0.063 0.000 0.981 126 Q CA 1.696 57.529 55.803 0.050 0.000 0.856 126 Q CB -0.506 28.256 28.738 0.040 0.000 0.902 126 Q HN 0.850 nan 8.270 nan 0.000 0.425 127 A N 0.529 123.385 122.820 0.060 0.000 2.351 127 A HA 0.211 4.523 4.320 -0.013 0.000 0.257 127 A C -0.352 177.270 177.584 0.063 0.000 1.087 127 A CA -0.370 51.704 52.037 0.061 0.000 0.798 127 A CB 0.320 19.346 19.000 0.044 0.000 1.033 127 A HN 0.429 nan 8.150 nan 0.000 0.488 128 E N 0.439 120.681 120.200 0.070 0.000 2.318 128 E HA 0.127 4.470 4.350 -0.013 0.000 0.265 128 E C -0.031 176.599 176.600 0.049 0.000 1.069 128 E CA -0.531 55.906 56.400 0.062 0.000 0.893 128 E CB 0.441 30.197 29.700 0.093 0.000 1.076 128 E HN 0.761 nan 8.360 nan 0.000 0.414 129 N N 0.889 119.614 118.700 0.041 0.000 2.741 129 N HA -0.164 4.569 4.740 -0.013 0.000 0.250 129 N C -0.872 174.665 175.510 0.046 0.000 1.115 129 N CA 0.646 53.720 53.050 0.039 0.000 0.724 129 N CB -0.269 38.238 38.487 0.034 0.000 1.090 129 N HN 0.393 nan 8.380 nan 0.000 0.558 130 M N 0.629 120.264 119.600 0.059 0.000 2.367 130 M HA 0.424 4.897 4.480 -0.013 0.000 0.339 130 M C -2.048 174.318 176.300 0.110 0.000 1.177 130 M CA -1.861 53.483 55.300 0.074 0.000 1.068 130 M CB 0.707 33.358 32.600 0.086 0.000 1.602 130 M HN -0.112 nan 8.290 nan 0.000 0.457 131 P HA 0.244 nan 4.420 nan 0.000 0.275 131 P C -0.730 176.733 177.300 0.271 0.000 1.228 131 P CA -0.519 62.675 63.100 0.156 0.000 0.786 131 P CB 0.409 32.188 31.700 0.132 0.000 0.927 132 V N 4.046 124.089 119.914 0.214 0.000 2.637 132 V HA 0.179 4.291 4.120 -0.013 0.000 0.296 132 V C 0.456 176.715 176.094 0.275 0.000 1.046 132 V CA 1.010 63.427 62.300 0.194 0.000 1.066 132 V CB -0.533 31.343 31.823 0.088 0.000 0.968 132 V HN 0.385 nan 8.190 nan 0.000 0.483 133 F N 4.205 124.225 119.950 0.117 0.000 2.692 133 F HA 0.678 5.195 4.527 -0.017 0.000 0.320 133 F C -1.373 174.540 175.800 0.189 0.000 1.123 133 F CA -1.625 56.455 58.000 0.133 0.000 0.961 133 F CB 0.980 40.054 39.000 0.123 0.000 1.383 133 F HN 0.120 nan 8.300 nan 0.000 0.483 134 L N 1.758 123.208 121.223 0.379 0.000 2.265 134 L HA 0.786 5.119 4.340 -0.013 0.000 0.288 134 L C -0.025 177.238 176.870 0.656 0.000 1.058 134 L CA 0.035 55.118 54.840 0.405 0.000 0.809 134 L CB 0.818 43.101 42.059 0.373 0.000 1.179 134 L HN 0.951 nan 8.230 nan 0.000 0.429 135 G N 2.220 111.295 108.800 0.458 0.000 2.542 135 G HA2 0.505 4.457 3.960 -0.013 0.000 0.311 135 G HA3 0.505 4.457 3.960 -0.013 0.000 0.311 135 G C 0.014 174.751 174.900 -0.272 0.000 1.298 135 G CA -0.316 44.939 45.100 0.258 0.000 0.973 135 G HN 0.768 nan 8.290 nan 0.000 0.487 136 G N 0.470 108.615 108.800 -1.092 0.000 3.959 136 G HA2 0.435 4.387 3.960 -0.013 0.000 0.298 136 G HA3 0.435 4.387 3.960 -0.013 0.000 0.298 136 G C -0.146 174.433 174.900 -0.536 0.000 1.211 136 G CA -0.098 44.140 45.100 -1.438 0.000 1.001 136 G HN 0.467 nan 8.290 nan 0.000 0.561 137 T N 1.193 115.590 114.554 -0.261 0.000 3.038 137 T HA 0.228 4.570 4.350 -0.013 0.000 0.344 137 T C 0.059 174.691 174.700 -0.112 0.000 1.054 137 T CA -0.201 61.815 62.100 -0.140 0.000 1.092 137 T CB 1.329 70.143 68.868 -0.091 0.000 1.031 137 T HN -0.152 nan 8.240 nan 0.000 0.482 138 K N 1.975 122.289 120.400 -0.143 0.000 2.154 138 K HA 0.574 4.886 4.320 -0.013 0.000 0.264 138 K C 0.800 177.317 176.600 -0.138 0.000 1.008 138 K CA 0.041 56.196 56.287 -0.220 0.000 0.937 138 K CB 1.127 33.427 32.500 -0.334 0.000 1.002 138 K HN 0.731 nan 8.250 nan 0.000 0.469 139 G N 1.408 110.127 108.800 -0.135 0.000 2.552 139 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.267 139 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.267 139 G C 0.491 175.352 174.900 -0.064 0.000 1.174 139 G CA 0.261 45.308 45.100 -0.089 0.000 0.955 139 G HN 1.137 nan 8.290 nan 0.000 0.546 140 G N -1.280 107.491 108.800 -0.047 0.000 2.574 140 G HA2 -0.046 3.906 3.960 -0.013 0.000 0.295 140 G HA3 -0.046 3.906 3.960 -0.013 0.000 0.295 140 G C 0.695 175.584 174.900 -0.018 0.000 1.300 140 G CA 1.769 46.853 45.100 -0.027 0.000 0.944 140 G HN 1.701 nan 8.290 nan 0.000 0.551 141 Q N -0.316 119.484 119.800 -0.000 0.000 2.352 141 Q HA 0.239 4.571 4.340 -0.013 0.000 0.212 141 Q C 0.371 176.385 176.000 0.025 0.000 0.888 141 Q CA 0.523 56.330 55.803 0.006 0.000 0.934 141 Q CB 0.387 29.131 28.738 0.011 0.000 1.093 141 Q HN 0.573 nan 8.270 nan 0.000 0.523 142 D N -0.237 120.192 120.400 0.049 0.000 2.255 142 D HA 0.217 4.850 4.640 -0.013 0.000 0.249 142 D C -0.310 175.994 176.300 0.007 0.000 1.078 142 D CA -0.161 53.899 54.000 0.100 0.000 0.896 142 D CB 1.096 42.045 40.800 0.248 0.000 1.194 142 D HN 0.112 nan 8.370 nan 0.000 0.429 143 I N 1.900 122.452 120.570 -0.030 0.000 2.371 143 I HA 0.116 4.278 4.170 -0.013 0.000 0.290 143 I C 0.922 176.933 176.117 -0.177 0.000 1.028 143 I CA 0.044 61.260 61.300 -0.141 0.000 1.345 143 I CB 0.802 38.683 38.000 -0.198 0.000 1.407 143 I HN 0.374 nan 8.210 nan 0.000 0.501 144 T N 0.255 114.706 114.554 -0.173 0.000 3.043 144 T HA 0.126 4.468 4.350 -0.013 0.000 0.272 144 T C -0.112 174.578 174.700 -0.016 0.000 0.990 144 T CA -0.456 61.612 62.100 -0.054 0.000 0.897 144 T CB 0.238 69.018 68.868 -0.146 0.000 1.111 144 T HN 0.280 nan 8.240 nan 0.000 0.529 145 D N 0.997 121.263 120.400 -0.225 0.000 2.248 145 D HA 0.473 5.105 4.640 -0.013 0.000 0.246 145 D C -1.151 174.919 176.300 -0.383 0.000 1.027 145 D CA -0.578 53.339 54.000 -0.138 0.000 0.853 145 D CB 1.363 42.090 40.800 -0.122 0.000 1.243 145 D HN -0.042 nan 8.370 nan 0.000 0.462 146 F N 0.075 120.028 119.950 0.006 0.000 2.640 146 F HA 0.505 5.022 4.527 -0.017 0.000 0.324 146 F C 0.329 176.139 175.800 0.015 0.000 1.077 146 F CA -0.868 57.151 58.000 0.032 0.000 0.965 146 F CB 2.031 41.101 39.000 0.118 0.000 1.351 146 F HN 0.308 nan 8.300 nan 0.000 0.487 147 T N 0.640 115.329 114.554 0.225 0.000 2.887 147 T HA 0.508 4.851 4.350 -0.013 0.000 0.288 147 T C -1.048 173.721 174.700 0.115 0.000 1.021 147 T CA -0.631 61.541 62.100 0.120 0.000 1.000 147 T CB 1.570 70.479 68.868 0.068 0.000 1.034 147 T HN 0.626 nan 8.240 nan 0.000 0.467 148 M N 2.762 122.382 119.600 0.033 0.000 2.393 148 M HA 0.544 5.016 4.480 -0.013 0.000 0.316 148 M C -1.764 174.445 176.300 -0.152 0.000 1.087 148 M CA -0.443 54.815 55.300 -0.070 0.000 0.937 148 M CB 1.861 34.377 32.600 -0.141 0.000 1.668 148 M HN 0.429 nan 8.290 nan 0.000 0.438 149 Q N 3.459 123.172 119.800 -0.145 0.000 2.331 149 Q HA 0.534 4.867 4.340 -0.013 0.000 0.267 149 Q C -1.665 174.238 176.000 -0.160 0.000 1.006 149 Q CA -0.151 55.602 55.803 -0.084 0.000 0.818 149 Q CB 1.768 30.517 28.738 0.019 0.000 1.276 149 Q HN 0.655 nan 8.270 nan 0.000 0.450 150 F N 3.502 123.493 119.950 0.070 0.000 2.429 150 F HA 0.337 4.857 4.527 -0.011 0.000 0.348 150 F C 0.747 176.579 175.800 0.053 0.000 1.109 150 F CA -0.254 57.786 58.000 0.067 0.000 1.232 150 F CB 0.575 39.612 39.000 0.062 0.000 1.157 150 F HN 0.364 nan 8.300 nan 0.000 0.564 151 V N -0.928 119.117 119.914 0.219 0.000 3.870 151 V HA 0.714 4.826 4.120 -0.013 0.000 0.310 151 V C -1.012 175.147 176.094 0.109 0.000 1.501 151 V CA -0.780 61.596 62.300 0.127 0.000 0.934 151 V CB 1.302 33.167 31.823 0.070 0.000 1.140 151 V HN 0.548 nan 8.190 nan 0.000 0.476 152 S N -1.082 114.657 115.700 0.066 0.000 2.683 152 S HA 0.740 5.203 4.470 -0.013 0.000 0.278 152 S C -1.428 173.186 174.600 0.022 0.000 1.059 152 S CA 0.160 58.390 58.200 0.050 0.000 0.847 152 S CB 0.923 64.153 63.200 0.049 0.000 1.078 152 S HN 1.133 nan 8.310 nan 0.000 0.456 153 S N 0.000 115.708 115.700 0.013 0.000 2.498 153 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 153 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 153 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517