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 2fjf_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS DYWIHWVRQA PGKGLEWVAG DATA SEQUENCE ITPAGGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARFV DATA SEQUENCE FFLPYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.026 0.000 1.382 1 E CA 0.000 56.404 56.400 0.007 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 V N 3.952 123.804 119.914 -0.104 0.000 2.673 2 V HA 0.084 4.204 4.120 -0.000 0.000 0.303 2 V C 0.493 176.449 176.094 -0.230 0.000 1.046 2 V CA 0.833 62.979 62.300 -0.257 0.000 1.126 2 V CB 0.704 32.053 31.823 -0.789 0.000 0.934 2 V HN 0.636 nan 8.190 nan 0.000 0.487 3 Q N 4.275 124.029 119.800 -0.078 0.000 2.647 3 Q HA 0.672 5.012 4.340 -0.000 0.000 0.283 3 Q C -2.163 173.896 176.000 0.099 0.000 0.943 3 Q CA -1.056 54.761 55.803 0.022 0.000 0.813 3 Q CB 1.894 30.668 28.738 0.059 0.000 1.477 3 Q HN 0.507 nan 8.270 nan 0.000 0.393 4 L N 1.628 122.922 121.223 0.119 0.000 2.349 4 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 4 L C -1.079 175.843 176.870 0.088 0.000 0.996 4 L CA -1.114 53.783 54.840 0.094 0.000 0.825 4 L CB 2.165 44.282 42.059 0.097 0.000 1.243 4 L HN 0.486 nan 8.230 nan 0.000 0.412 5 V N 3.024 122.972 119.914 0.057 0.000 2.409 5 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 5 V C -0.085 176.058 176.094 0.082 0.000 1.020 5 V CA -0.663 61.681 62.300 0.073 0.000 0.848 5 V CB 1.758 33.614 31.823 0.055 0.000 0.990 5 V HN 0.711 nan 8.190 nan 0.000 0.430 6 E N 2.890 123.162 120.200 0.119 0.000 2.250 6 E HA 0.800 5.150 4.350 -0.000 0.000 0.269 6 E C -0.315 176.366 176.600 0.135 0.000 1.018 6 E CA -0.460 56.037 56.400 0.161 0.000 0.873 6 E CB 2.075 31.911 29.700 0.227 0.000 1.134 6 E HN 0.803 nan 8.360 nan 0.000 0.403 7 S N -0.902 114.884 115.700 0.143 0.000 2.661 7 S HA 0.683 5.153 4.470 -0.000 0.000 0.268 7 S C 0.509 175.157 174.600 0.080 0.000 1.162 7 S CA -0.282 57.975 58.200 0.095 0.000 0.817 7 S CB 1.386 64.631 63.200 0.075 0.000 1.141 7 S HN 0.883 nan 8.310 nan 0.000 0.477 8 G N -0.505 108.316 108.800 0.035 0.000 2.213 8 G HA2 0.048 4.008 3.960 -0.000 0.000 0.226 8 G HA3 0.048 4.008 3.960 -0.000 0.000 0.226 8 G C 0.762 175.634 174.900 -0.046 0.000 0.992 8 G CA 0.201 45.297 45.100 -0.008 0.000 0.632 8 G HN 1.670 nan 8.290 nan 0.000 0.511 9 G N 0.009 108.794 108.800 -0.025 0.000 2.614 9 G HA2 0.677 4.637 3.960 -0.000 0.000 0.239 9 G HA3 0.677 4.637 3.960 -0.000 0.000 0.239 9 G C 0.558 175.439 174.900 -0.031 0.000 1.240 9 G CA 0.931 46.010 45.100 -0.035 0.000 0.842 9 G HN 1.665 nan 8.290 nan 0.000 0.584 10 G N -0.906 107.875 108.800 -0.031 0.000 2.342 10 G HA2 0.414 4.374 3.960 -0.000 0.000 0.297 10 G HA3 0.414 4.374 3.960 -0.000 0.000 0.297 10 G C -1.615 173.280 174.900 -0.009 0.000 1.313 10 G CA -0.914 44.172 45.100 -0.023 0.000 0.830 10 G HN 0.833 nan 8.290 nan 0.000 0.506 11 L N 1.255 122.477 121.223 -0.002 0.000 2.264 11 L HA 0.741 5.081 4.340 -0.000 0.000 0.289 11 L C 0.067 176.960 176.870 0.038 0.000 1.044 11 L CA -0.812 54.046 54.840 0.030 0.000 0.807 11 L CB 0.896 42.968 42.059 0.022 0.000 1.192 11 L HN 0.724 nan 8.230 nan 0.000 0.425 12 V N 1.916 121.863 119.914 0.055 0.000 3.102 12 V HA 0.522 4.642 4.120 -0.000 0.000 0.312 12 V C -0.630 175.504 176.094 0.066 0.000 1.135 12 V CA -1.061 61.264 62.300 0.042 0.000 1.022 12 V CB 1.931 33.758 31.823 0.005 0.000 1.056 12 V HN 0.695 nan 8.190 nan 0.000 0.436 13 Q N 1.191 121.019 119.800 0.048 0.000 2.299 13 Q HA 0.423 4.763 4.340 -0.000 0.000 0.246 13 Q C -2.493 173.527 176.000 0.034 0.000 0.935 13 Q CA -1.597 54.232 55.803 0.044 0.000 0.887 13 Q CB 1.286 30.042 28.738 0.030 0.000 1.223 13 Q HN 0.573 nan 8.270 nan 0.000 0.439 14 P HA -0.095 nan 4.420 nan 0.000 0.266 14 P C 0.599 177.911 177.300 0.020 0.000 1.186 14 P CA 1.191 64.308 63.100 0.029 0.000 0.767 14 P CB 0.293 32.005 31.700 0.020 0.000 0.820 15 G N 1.021 109.833 108.800 0.022 0.000 2.234 15 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 15 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 15 G C 0.677 175.581 174.900 0.005 0.000 0.987 15 G CA 0.041 45.149 45.100 0.013 0.000 0.625 15 G HN 0.903 nan 8.290 nan 0.000 0.532 16 G N -0.261 108.542 108.800 0.005 0.000 2.563 16 G HA2 0.713 4.673 3.960 -0.000 0.000 0.283 16 G HA3 0.713 4.673 3.960 -0.000 0.000 0.283 16 G C 0.277 175.159 174.900 -0.030 0.000 1.309 16 G CA 0.942 46.035 45.100 -0.012 0.000 1.022 16 G HN 1.740 nan 8.290 nan 0.000 0.501 17 S N -1.672 113.994 115.700 -0.056 0.000 2.595 17 S HA 0.805 5.275 4.470 -0.000 0.000 0.281 17 S C -1.020 173.501 174.600 -0.131 0.000 1.117 17 S CA -0.818 57.323 58.200 -0.099 0.000 0.873 17 S CB 1.951 65.096 63.200 -0.092 0.000 1.108 17 S HN 0.572 nan 8.310 nan 0.000 0.477 18 L N 0.486 121.588 121.223 -0.202 0.000 2.469 18 L HA 0.644 4.984 4.340 -0.000 0.000 0.256 18 L C -0.775 175.932 176.870 -0.272 0.000 1.006 18 L CA -0.750 53.960 54.840 -0.216 0.000 0.832 18 L CB 2.674 44.589 42.059 -0.240 0.000 1.421 18 L HN 0.852 nan 8.230 nan 0.000 0.410 19 R N 1.864 122.229 120.500 -0.224 0.000 2.451 19 R HA 0.593 4.933 4.340 -0.000 0.000 0.307 19 R C -1.644 174.549 176.300 -0.179 0.000 0.965 19 R CA -0.702 55.263 56.100 -0.225 0.000 0.865 19 R CB 1.217 31.408 30.300 -0.182 0.000 1.174 19 R HN 0.317 nan 8.270 nan 0.000 0.455 20 L N 2.731 123.794 121.223 -0.267 0.000 2.357 20 L HA 0.470 4.810 4.340 -0.000 0.000 0.273 20 L C 0.186 177.119 176.870 0.105 0.000 1.080 20 L CA 0.041 54.770 54.840 -0.184 0.000 0.803 20 L CB 1.566 43.301 42.059 -0.539 0.000 1.174 20 L HN 0.793 nan 8.230 nan 0.000 0.443 21 S N 0.654 116.510 115.700 0.259 0.000 2.599 21 S HA 0.662 5.132 4.470 -0.000 0.000 0.294 21 S C -0.702 174.086 174.600 0.314 0.000 1.094 21 S CA -0.783 57.615 58.200 0.331 0.000 0.931 21 S CB 1.803 65.194 63.200 0.318 0.000 1.093 21 S HN 0.717 nan 8.310 nan 0.000 0.488 22 c N 2.778 121.458 118.600 0.132 0.000 2.949 22 c HA 0.767 5.337 4.570 -0.000 0.000 0.306 22 c C 0.261 174.302 174.090 -0.082 0.000 1.045 22 c CA -0.115 56.233 56.329 0.032 0.000 1.414 22 c CB -0.958 41.482 42.510 -0.117 0.000 1.854 22 c HN 1.175 nan 8.230 nan 0.000 0.487 23 A N 4.089 126.879 122.820 -0.050 0.000 2.362 23 A HA 0.737 5.057 4.320 -0.000 0.000 0.276 23 A C 0.477 177.999 177.584 -0.105 0.000 1.153 23 A CA 0.343 52.328 52.037 -0.087 0.000 0.813 23 A CB 0.459 19.435 19.000 -0.041 0.000 1.081 23 A HN 1.719 nan 8.150 nan 0.000 0.507 24 A N 2.691 125.390 122.820 -0.201 0.000 2.306 24 A HA 0.768 5.088 4.320 -0.000 0.000 0.314 24 A C 0.288 177.700 177.584 -0.287 0.000 1.164 24 A CA -0.111 51.737 52.037 -0.316 0.000 0.822 24 A CB 0.579 19.139 19.000 -0.734 0.000 1.130 24 A HN 1.504 nan 8.150 nan 0.000 0.496 25 S N -0.088 115.495 115.700 -0.195 0.000 2.549 25 S HA 0.740 5.210 4.470 -0.000 0.000 0.280 25 S C 0.538 175.119 174.600 -0.031 0.000 1.109 25 S CA -0.169 57.954 58.200 -0.128 0.000 0.905 25 S CB 1.494 64.661 63.200 -0.055 0.000 1.081 25 S HN 2.497 nan 8.310 nan 0.000 0.477 26 G N 0.404 109.191 108.800 -0.021 0.000 2.176 26 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.253 26 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.253 26 G C -0.220 174.780 174.900 0.167 0.000 0.979 26 G CA 0.690 45.822 45.100 0.054 0.000 0.641 26 G HN 1.809 nan 8.290 nan 0.000 0.530 27 F N -2.037 117.850 119.950 -0.104 0.000 2.817 27 F HA 0.747 5.274 4.527 -0.000 0.000 0.317 27 F C -0.601 175.180 175.800 -0.032 0.000 1.168 27 F CA -0.918 57.045 58.000 -0.062 0.000 0.911 27 F CB 0.679 39.605 39.000 -0.124 0.000 1.337 27 F HN 0.039 nan 8.300 nan 0.000 0.464 28 T N 3.068 117.602 114.554 -0.033 0.000 2.781 28 T HA 0.351 4.701 4.350 -0.000 0.000 0.305 28 T C 1.375 176.057 174.700 -0.030 0.000 1.001 28 T CA -0.191 61.843 62.100 -0.109 0.000 0.950 28 T CB 0.418 69.319 68.868 0.054 0.000 0.955 28 T HN 0.633 nan 8.240 nan 0.000 0.471 29 I N 2.430 122.822 120.570 -0.298 0.000 2.290 29 I HA -0.235 3.935 4.170 -0.000 0.000 0.253 29 I C 2.298 178.509 176.117 0.158 0.000 1.112 29 I CA 1.714 62.991 61.300 -0.039 0.000 1.377 29 I CB -1.465 36.457 38.000 -0.130 0.000 1.060 29 I HN 0.602 nan 8.210 nan 0.000 0.428 30 S N -0.418 115.337 115.700 0.092 0.000 2.522 30 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 30 S C 1.449 176.116 174.600 0.112 0.000 0.986 30 S CA 0.650 58.899 58.200 0.082 0.000 0.929 30 S CB -0.621 62.600 63.200 0.035 0.000 0.769 30 S HN 0.482 nan 8.310 nan 0.000 0.529 31 D N 0.198 120.721 120.400 0.205 0.000 2.363 31 D HA 0.178 4.818 4.640 -0.000 0.000 0.220 31 D C -0.520 175.760 176.300 -0.033 0.000 0.994 31 D CA 0.655 54.728 54.000 0.122 0.000 0.890 31 D CB 0.058 40.972 40.800 0.190 0.000 0.906 31 D HN 0.478 nan 8.370 nan 0.000 0.530 32 Y N -1.587 118.793 120.300 0.134 0.000 2.605 32 Y HA 0.341 4.891 4.550 -0.000 0.000 0.343 32 Y C -0.359 175.632 175.900 0.152 0.000 1.036 32 Y CA -1.478 56.712 58.100 0.150 0.000 1.065 32 Y CB 0.590 39.160 38.460 0.184 0.000 1.288 32 Y HN -0.233 nan 8.280 nan 0.000 0.481 33 W N 2.756 124.139 121.300 0.138 0.000 2.181 33 W HA 0.349 5.009 4.660 -0.000 0.000 0.335 33 W C -0.601 175.910 176.519 -0.013 0.000 1.310 33 W CA 0.036 57.401 57.345 0.033 0.000 1.226 33 W CB 0.291 29.733 29.460 -0.029 0.000 1.155 33 W HN 0.039 nan 8.180 nan 0.000 0.565 34 I N 3.743 124.406 120.570 0.155 0.000 2.355 34 I HA 0.149 4.319 4.170 -0.000 0.000 0.288 34 I C -0.196 175.895 176.117 -0.044 0.000 0.999 34 I CA -1.181 60.122 61.300 0.004 0.000 1.163 34 I CB 0.587 38.556 38.000 -0.051 0.000 1.316 34 I HN 0.429 nan 8.210 nan 0.000 0.454 35 H N 4.716 123.852 119.070 0.109 0.000 2.472 35 H HA 0.319 4.875 4.556 -0.000 0.000 0.335 35 H C -1.145 174.116 175.328 -0.113 0.000 1.136 35 H CA -0.102 56.037 56.048 0.150 0.000 1.264 35 H CB 1.206 31.092 29.762 0.207 0.000 1.486 35 H HN 0.453 nan 8.280 nan 0.000 0.517 36 W N 2.378 123.777 121.300 0.165 0.000 2.417 36 W HA 0.516 5.176 4.660 -0.000 0.000 0.315 36 W C -1.090 175.480 176.519 0.085 0.000 1.045 36 W CA -0.503 56.926 57.345 0.139 0.000 1.221 36 W CB 1.264 30.817 29.460 0.155 0.000 1.309 36 W HN 0.219 nan 8.180 nan 0.000 0.453 37 V N 4.740 124.899 119.914 0.409 0.000 2.656 37 V HA 0.620 4.740 4.120 -0.000 0.000 0.307 37 V C -0.144 176.166 176.094 0.361 0.000 1.051 37 V CA -1.303 61.211 62.300 0.356 0.000 0.893 37 V CB 1.728 33.792 31.823 0.402 0.000 0.999 37 V HN 0.578 nan 8.190 nan 0.000 0.426 38 R N 3.168 123.762 120.500 0.157 0.000 2.854 38 R HA 0.800 5.140 4.340 -0.000 0.000 0.271 38 R C -1.125 175.176 176.300 0.002 0.000 0.994 38 R CA -0.922 55.102 56.100 -0.125 0.000 0.945 38 R CB 2.396 32.294 30.300 -0.671 0.000 1.194 38 R HN 0.648 nan 8.270 nan 0.000 0.476 39 Q N 1.872 121.645 119.800 -0.045 0.000 2.414 39 Q HA 0.422 4.762 4.340 -0.000 0.000 0.256 39 Q C -1.287 174.713 176.000 0.000 0.000 0.974 39 Q CA -0.520 55.311 55.803 0.047 0.000 0.723 39 Q CB 2.057 30.897 28.738 0.169 0.000 1.281 39 Q HN 0.845 nan 8.270 nan 0.000 0.470 40 A N 4.597 127.424 122.820 0.011 0.000 2.425 40 A HA 0.439 4.759 4.320 -0.000 0.000 0.242 40 A C -2.268 175.347 177.584 0.052 0.000 1.077 40 A CA -1.013 51.042 52.037 0.032 0.000 0.781 40 A CB -0.179 18.847 19.000 0.043 0.000 1.020 40 A HN 0.562 nan 8.150 nan 0.000 0.494 41 P HA 0.208 nan 4.420 nan 0.000 0.258 41 P C 0.906 178.249 177.300 0.072 0.000 1.187 41 P CA 2.006 65.153 63.100 0.078 0.000 0.767 41 P CB 0.292 32.057 31.700 0.108 0.000 0.770 42 G N 1.873 110.712 108.800 0.064 0.000 2.157 42 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 42 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 42 G C 0.219 175.148 174.900 0.049 0.000 0.979 42 G CA -0.136 44.998 45.100 0.057 0.000 0.650 42 G HN 0.495 nan 8.290 nan 0.000 0.529 43 K N -0.097 120.333 120.400 0.050 0.000 2.316 43 K HA 0.695 5.015 4.320 -0.000 0.000 0.234 43 K C 1.047 177.675 176.600 0.048 0.000 1.054 43 K CA -0.209 56.106 56.287 0.046 0.000 0.879 43 K CB 1.129 33.657 32.500 0.047 0.000 1.252 43 K HN 0.257 nan 8.250 nan 0.000 0.471 44 G N 0.197 109.024 108.800 0.046 0.000 2.508 44 G HA2 0.420 4.380 3.960 -0.000 0.000 0.278 44 G HA3 0.420 4.380 3.960 -0.000 0.000 0.278 44 G C -0.548 174.395 174.900 0.072 0.000 1.389 44 G CA -0.664 44.465 45.100 0.047 0.000 1.050 44 G HN 0.290 nan 8.290 nan 0.000 0.522 45 L N 0.166 121.439 121.223 0.083 0.000 2.272 45 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 45 L C 0.122 177.081 176.870 0.148 0.000 1.032 45 L CA -0.297 54.626 54.840 0.137 0.000 0.810 45 L CB 1.614 43.766 42.059 0.154 0.000 1.205 45 L HN 0.556 nan 8.230 nan 0.000 0.422 46 E N 3.155 123.453 120.200 0.163 0.000 2.191 46 E HA 0.141 4.491 4.350 -0.000 0.000 0.263 46 E C -1.421 175.326 176.600 0.244 0.000 0.881 46 E CA -0.824 55.683 56.400 0.178 0.000 0.757 46 E CB 1.362 31.137 29.700 0.126 0.000 1.147 46 E HN 0.521 nan 8.360 nan 0.000 0.414 47 W N 5.252 126.602 121.300 0.082 0.000 2.190 47 W HA 0.228 4.888 4.660 -0.000 0.000 0.330 47 W C -0.354 176.266 176.519 0.168 0.000 1.299 47 W CA 0.009 57.415 57.345 0.101 0.000 1.215 47 W CB 1.119 30.570 29.460 -0.015 0.000 1.147 47 W HN 0.385 nan 8.180 nan 0.000 0.563 48 V N 3.834 123.361 119.914 -0.644 0.000 3.103 48 V HA 0.493 4.613 4.120 -0.000 0.000 0.229 48 V C 0.352 175.906 176.094 -0.901 0.000 1.304 48 V CA 0.688 62.710 62.300 -0.463 0.000 1.298 48 V CB 0.145 32.007 31.823 0.065 0.000 1.093 48 V HN 0.722 nan 8.190 nan 0.000 0.489 49 A N -1.131 121.085 122.820 -1.007 0.000 2.606 49 A HA 0.835 5.155 4.320 -0.000 0.000 0.293 49 A C -0.539 177.066 177.584 0.035 0.000 1.082 49 A CA 0.115 51.841 52.037 -0.519 0.000 0.685 49 A CB 1.691 20.728 19.000 0.062 0.000 1.284 49 A HN 0.593 nan 8.150 nan 0.000 0.408 50 G N -0.256 108.843 108.800 0.498 0.000 2.682 50 G HA2 0.614 4.574 3.960 -0.000 0.000 0.300 50 G HA3 0.614 4.574 3.960 -0.000 0.000 0.300 50 G C -1.566 173.595 174.900 0.436 0.000 1.391 50 G CA -0.357 45.202 45.100 0.765 0.000 0.990 50 G HN 1.073 nan 8.290 nan 0.000 0.501 51 I N 0.989 121.706 120.570 0.246 0.000 2.545 51 I HA 0.515 4.685 4.170 -0.000 0.000 0.292 51 I C 0.139 176.107 176.117 -0.249 0.000 1.040 51 I CA -0.451 60.851 61.300 0.002 0.000 1.068 51 I CB 2.200 40.224 38.000 0.040 0.000 1.251 51 I HN 0.455 nan 8.210 nan 0.000 0.424 52 T N 7.707 121.957 114.554 -0.506 0.000 2.868 52 T HA 0.299 4.649 4.350 -0.000 0.000 0.292 52 T C -2.478 171.992 174.700 -0.382 0.000 1.028 52 T CA -0.648 60.944 62.100 -0.847 0.000 1.059 52 T CB 0.884 69.377 68.868 -0.625 0.000 0.991 52 T HN 0.396 nan 8.240 nan 0.000 0.531 53 P HA 0.105 nan 4.420 nan 0.000 0.264 53 P C 0.306 177.558 177.300 -0.079 0.000 1.179 53 P CA 0.811 63.844 63.100 -0.112 0.000 0.763 53 P CB 0.141 31.782 31.700 -0.099 0.000 0.806 54 A N 3.341 126.144 122.820 -0.028 0.000 3.132 54 A HA -0.124 4.196 4.320 -0.000 0.000 0.266 54 A C 1.424 178.994 177.584 -0.022 0.000 1.216 54 A CA 1.530 53.558 52.037 -0.015 0.000 0.985 54 A CB -2.507 16.488 19.000 -0.008 0.000 1.102 54 A HN 1.182 nan 8.150 nan 0.000 0.833 55 G N -2.477 106.297 108.800 -0.044 0.000 2.273 55 G HA2 0.056 4.016 3.960 -0.000 0.000 0.280 55 G HA3 0.056 4.016 3.960 -0.000 0.000 0.280 55 G C 1.669 176.543 174.900 -0.043 0.000 1.047 55 G CA 1.128 46.203 45.100 -0.043 0.000 0.869 55 G HN 2.225 nan 8.290 nan 0.000 0.502 56 G N -1.540 107.235 108.800 -0.042 0.000 2.511 56 G HA2 0.348 4.308 3.960 -0.000 0.000 0.217 56 G HA3 0.348 4.308 3.960 -0.000 0.000 0.217 56 G C 0.395 175.340 174.900 0.075 0.000 1.133 56 G CA 1.209 46.316 45.100 0.012 0.000 0.792 56 G HN 0.774 nan 8.290 nan 0.000 0.539 57 Y N -2.093 118.106 120.300 -0.169 0.000 2.750 57 Y HA 0.506 5.055 4.550 -0.000 0.000 0.335 57 Y C -1.121 174.587 175.900 -0.319 0.000 1.252 57 Y CA -0.758 57.202 58.100 -0.234 0.000 1.064 57 Y CB 1.810 40.140 38.460 -0.218 0.000 1.321 57 Y HN -0.109 nan 8.280 nan 0.000 0.451 58 T N 1.985 116.317 114.554 -0.370 0.000 3.032 58 T HA 0.573 4.923 4.350 -0.000 0.000 0.312 58 T C -2.159 172.181 174.700 -0.599 0.000 1.078 58 T CA -0.569 61.306 62.100 -0.375 0.000 1.028 58 T CB 0.642 69.343 68.868 -0.278 0.000 1.091 58 T HN 0.381 nan 8.240 nan 0.000 0.457 59 Y N 1.691 121.953 120.300 -0.063 0.000 2.477 59 Y HA 0.709 5.259 4.550 -0.000 0.000 0.347 59 Y C -0.886 174.939 175.900 -0.125 0.000 0.981 59 Y CA -1.045 57.137 58.100 0.138 0.000 1.033 59 Y CB 1.700 40.487 38.460 0.544 0.000 1.245 59 Y HN 0.587 nan 8.280 nan 0.000 0.455 60 Y N 0.299 120.937 120.300 0.563 0.000 2.524 60 Y HA 0.708 5.258 4.550 -0.000 0.000 0.347 60 Y C 0.002 176.100 175.900 0.330 0.000 1.005 60 Y CA -1.608 56.641 58.100 0.248 0.000 1.025 60 Y CB 1.808 40.345 38.460 0.128 0.000 1.275 60 Y HN 0.741 nan 8.280 nan 0.000 0.460 61 A N 1.101 124.098 122.820 0.294 0.000 2.407 61 A HA 0.166 4.486 4.320 -0.000 0.000 0.248 61 A C 0.443 178.145 177.584 0.197 0.000 1.082 61 A CA -0.296 51.941 52.037 0.333 0.000 0.785 61 A CB 0.132 19.260 19.000 0.214 0.000 1.020 61 A HN 0.901 nan 8.150 nan 0.000 0.489 62 D N 1.036 121.540 120.400 0.174 0.000 2.182 62 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 62 D C 2.142 178.453 176.300 0.019 0.000 0.986 62 D CA 2.063 56.121 54.000 0.096 0.000 0.847 62 D CB -0.337 40.516 40.800 0.089 0.000 0.942 62 D HN 0.645 nan 8.370 nan 0.000 0.467 63 S N -0.755 114.949 115.700 0.006 0.000 2.500 63 S HA -0.055 4.415 4.470 -0.000 0.000 0.239 63 S C 1.701 176.191 174.600 -0.183 0.000 0.989 63 S CA 0.461 58.628 58.200 -0.055 0.000 0.951 63 S CB 0.087 63.272 63.200 -0.025 0.000 0.759 63 S HN 0.171 nan 8.310 nan 0.000 0.523 64 V N -0.034 119.743 119.914 -0.229 0.000 3.408 64 V HA 0.295 4.415 4.120 -0.000 0.000 0.263 64 V C 0.653 176.514 176.094 -0.388 0.000 1.503 64 V CA -0.357 61.626 62.300 -0.528 0.000 1.046 64 V CB 0.182 31.644 31.823 -0.602 0.000 0.851 64 V HN 0.362 nan 8.190 nan 0.000 0.435 65 K N 1.095 121.394 120.400 -0.169 0.000 2.473 65 K HA 0.159 4.479 4.320 -0.000 0.000 0.277 65 K C 1.187 177.668 176.600 -0.199 0.000 1.052 65 K CA 1.324 57.518 56.287 -0.155 0.000 1.114 65 K CB -0.071 32.438 32.500 0.015 0.000 0.869 65 K HN 0.517 nan 8.250 nan 0.000 0.481 66 G N 3.823 112.460 108.800 -0.271 0.000 2.195 66 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.246 66 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.246 66 G C 0.829 175.645 174.900 -0.139 0.000 0.984 66 G CA 0.391 45.387 45.100 -0.174 0.000 0.633 66 G HN 0.711 nan 8.290 nan 0.000 0.525 67 R N -1.406 119.001 120.500 -0.155 0.000 2.225 67 R HA 0.383 4.723 4.340 -0.000 0.000 0.194 67 R C 0.151 176.587 176.300 0.227 0.000 0.949 67 R CA 0.272 56.369 56.100 -0.004 0.000 1.088 67 R CB 0.381 30.649 30.300 -0.053 0.000 1.106 67 R HN 0.241 nan 8.270 nan 0.000 0.566 68 F N 0.926 120.738 119.950 -0.230 0.000 2.458 68 F HA 0.424 4.951 4.527 -0.000 0.000 0.330 68 F C 0.298 175.942 175.800 -0.261 0.000 1.082 68 F CA -1.205 56.674 58.000 -0.201 0.000 0.995 68 F CB 1.817 40.742 39.000 -0.125 0.000 1.170 68 F HN -0.293 nan 8.300 nan 0.000 0.478 69 T N 4.046 118.641 114.554 0.069 0.000 2.829 69 T HA 0.535 4.885 4.350 -0.000 0.000 0.280 69 T C -0.478 174.371 174.700 0.249 0.000 0.999 69 T CA -0.444 61.746 62.100 0.151 0.000 0.983 69 T CB 1.744 70.648 68.868 0.060 0.000 0.968 69 T HN 0.489 nan 8.240 nan 0.000 0.446 70 I N 2.287 123.107 120.570 0.417 0.000 2.392 70 I HA 0.704 4.874 4.170 -0.000 0.000 0.295 70 I C -0.072 176.185 176.117 0.232 0.000 0.985 70 I CA 0.218 61.697 61.300 0.297 0.000 1.221 70 I CB 1.197 39.376 38.000 0.298 0.000 1.366 70 I HN 0.645 nan 8.210 nan 0.000 0.467 71 S N 4.405 120.256 115.700 0.252 0.000 2.757 71 S HA 0.941 5.411 4.470 -0.000 0.000 0.285 71 S C -1.654 173.088 174.600 0.235 0.000 1.196 71 S CA -0.067 58.262 58.200 0.216 0.000 0.856 71 S CB 1.626 64.948 63.200 0.203 0.000 1.212 71 S HN 0.947 nan 8.310 nan 0.000 0.516 72 A N 0.946 123.888 122.820 0.204 0.000 2.610 72 A HA 0.660 4.980 4.320 -0.000 0.000 0.291 72 A C -2.249 175.440 177.584 0.174 0.000 1.086 72 A CA -0.418 51.682 52.037 0.105 0.000 0.677 72 A CB 1.718 20.723 19.000 0.008 0.000 1.278 72 A HN 0.620 nan 8.150 nan 0.000 0.414 73 D N 0.995 121.478 120.400 0.138 0.000 2.453 73 D HA 0.384 5.024 4.640 -0.000 0.000 0.238 73 D C 1.324 177.649 176.300 0.043 0.000 1.088 73 D CA 0.421 54.512 54.000 0.152 0.000 0.854 73 D CB 1.466 42.433 40.800 0.279 0.000 1.076 73 D HN 0.565 nan 8.370 nan 0.000 0.533 74 T N 0.279 114.848 114.554 0.026 0.000 2.867 74 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 74 T C 1.868 176.562 174.700 -0.010 0.000 1.057 74 T CA 1.471 63.568 62.100 -0.005 0.000 1.136 74 T CB -0.279 68.589 68.868 0.001 0.000 0.874 74 T HN 0.311 nan 8.240 nan 0.000 0.466 75 S N 1.549 117.254 115.700 0.008 0.000 2.399 75 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 75 S C 1.929 176.528 174.600 -0.001 0.000 1.022 75 S CA 0.846 59.048 58.200 0.004 0.000 0.983 75 S CB -0.402 62.806 63.200 0.013 0.000 0.803 75 S HN 0.440 nan 8.310 nan 0.000 0.480 76 K N 1.041 121.446 120.400 0.009 0.000 2.426 76 K HA 0.272 4.592 4.320 -0.000 0.000 0.193 76 K C 0.522 177.089 176.600 -0.055 0.000 1.028 76 K CA 0.268 56.555 56.287 0.000 0.000 1.047 76 K CB -0.266 32.268 32.500 0.056 0.000 0.821 76 K HN 0.416 nan 8.250 nan 0.000 0.513 77 N N 0.789 119.442 118.700 -0.080 0.000 2.716 77 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 77 N C -1.594 173.801 175.510 -0.192 0.000 1.033 77 N CA 1.174 54.136 53.050 -0.147 0.000 0.727 77 N CB -1.023 37.357 38.487 -0.180 0.000 0.950 77 N HN 0.067 nan 8.380 nan 0.000 0.541 78 T N -0.383 114.053 114.554 -0.198 0.000 2.886 78 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 78 T C -0.135 174.259 174.700 -0.509 0.000 1.012 78 T CA -0.010 61.898 62.100 -0.319 0.000 0.982 78 T CB 1.801 70.488 68.868 -0.301 0.000 1.018 78 T HN 0.388 nan 8.240 nan 0.000 0.451 79 A N 2.399 124.953 122.820 -0.443 0.000 2.281 79 A HA 0.918 5.238 4.320 -0.000 0.000 0.329 79 A C -1.599 175.758 177.584 -0.379 0.000 1.122 79 A CA -0.582 51.256 52.037 -0.332 0.000 0.850 79 A CB 0.713 19.680 19.000 -0.056 0.000 1.207 79 A HN 0.773 nan 8.150 nan 0.000 0.495 80 Y N -1.106 119.385 120.300 0.318 0.000 2.581 80 Y HA 0.622 5.172 4.550 -0.000 0.000 0.345 80 Y C -0.689 175.283 175.900 0.120 0.000 1.036 80 Y CA -0.906 57.331 58.100 0.228 0.000 1.042 80 Y CB 2.106 40.605 38.460 0.065 0.000 1.289 80 Y HN 0.533 nan 8.280 nan 0.000 0.471 81 L N 2.594 123.726 121.223 -0.150 0.000 2.377 81 L HA 0.503 4.843 4.340 -0.000 0.000 0.270 81 L C -0.936 175.676 176.870 -0.429 0.000 0.991 81 L CA -0.682 53.844 54.840 -0.523 0.000 0.851 81 L CB 1.328 42.553 42.059 -1.389 0.000 1.218 81 L HN 0.661 nan 8.230 nan 0.000 0.420 82 Q N 5.067 124.712 119.800 -0.259 0.000 2.314 82 Q HA 0.500 4.840 4.340 -0.000 0.000 0.257 82 Q C -1.315 174.453 176.000 -0.386 0.000 0.975 82 Q CA 0.453 56.095 55.803 -0.268 0.000 0.933 82 Q CB 0.850 29.499 28.738 -0.149 0.000 1.195 82 Q HN 0.650 nan 8.270 nan 0.000 0.426 83 M N 4.358 123.635 119.600 -0.539 0.000 2.044 83 M HA 0.441 4.921 4.480 -0.000 0.000 0.333 83 M C -0.704 175.415 176.300 -0.302 0.000 1.004 83 M CA -0.583 54.247 55.300 -0.782 0.000 0.954 83 M CB 1.095 32.987 32.600 -1.181 0.000 1.468 83 M HN 0.470 nan 8.290 nan 0.000 0.414 84 N N 0.713 119.378 118.700 -0.058 0.000 2.477 84 N HA 0.353 5.093 4.740 -0.000 0.000 0.284 84 N C -0.081 175.480 175.510 0.086 0.000 1.182 84 N CA -0.294 52.757 53.050 0.002 0.000 0.949 84 N CB 1.560 40.046 38.487 -0.002 0.000 1.204 84 N HN 0.639 nan 8.380 nan 0.000 0.526 85 S N -0.151 115.574 115.700 0.041 0.000 3.477 85 S HA -0.182 4.288 4.470 -0.000 0.000 0.371 85 S C 0.233 174.888 174.600 0.092 0.000 0.965 85 S CA 0.160 58.389 58.200 0.049 0.000 1.239 85 S CB -1.537 61.684 63.200 0.034 0.000 0.918 85 S HN 0.369 nan 8.310 nan 0.000 0.498 86 L N 1.214 122.490 121.223 0.088 0.000 2.456 86 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 86 L C 1.045 177.970 176.870 0.091 0.000 1.189 86 L CA 0.320 55.234 54.840 0.124 0.000 0.846 86 L CB 0.379 42.475 42.059 0.063 0.000 1.111 86 L HN 0.418 nan 8.230 nan 0.000 0.475 87 R N 2.137 122.702 120.500 0.108 0.000 2.892 87 R HA 0.640 4.980 4.340 -0.000 0.000 0.265 87 R C 0.620 176.973 176.300 0.088 0.000 1.025 87 R CA -0.454 55.691 56.100 0.075 0.000 0.982 87 R CB 1.011 31.342 30.300 0.052 0.000 1.185 87 R HN 0.570 nan 8.270 nan 0.000 0.484 88 A N 1.529 124.389 122.820 0.066 0.000 1.903 88 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 88 A C 1.705 179.343 177.584 0.090 0.000 1.191 88 A CA 2.086 54.166 52.037 0.072 0.000 0.638 88 A CB -0.770 18.254 19.000 0.041 0.000 0.823 88 A HN 0.909 nan 8.150 nan 0.000 0.451 89 E N -0.096 120.150 120.200 0.077 0.000 2.516 89 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 89 E C -0.047 176.622 176.600 0.116 0.000 1.069 89 E CA 0.986 57.434 56.400 0.081 0.000 0.876 89 E CB -0.414 29.319 29.700 0.054 0.000 0.843 89 E HN 0.577 nan 8.360 nan 0.000 0.530 90 D N 1.393 121.891 120.400 0.163 0.000 2.340 90 D HA 0.002 4.642 4.640 -0.000 0.000 0.220 90 D C -0.124 176.356 176.300 0.300 0.000 1.039 90 D CA 0.325 54.489 54.000 0.274 0.000 0.866 90 D CB 0.137 41.155 40.800 0.363 0.000 0.913 90 D HN 0.044 nan 8.370 nan 0.000 0.523 91 T N 1.582 116.258 114.554 0.204 0.000 2.793 91 T HA 0.405 4.755 4.350 -0.000 0.000 0.289 91 T C 0.206 174.993 174.700 0.146 0.000 0.956 91 T CA 0.103 62.318 62.100 0.191 0.000 1.177 91 T CB 0.630 69.595 68.868 0.162 0.000 0.897 91 T HN 0.156 nan 8.240 nan 0.000 0.533 92 A N 3.281 126.191 122.820 0.149 0.000 2.522 92 A HA 0.556 4.876 4.320 -0.000 0.000 0.291 92 A C -0.937 176.647 177.584 0.000 0.000 1.039 92 A CA -0.821 51.214 52.037 -0.003 0.000 0.643 92 A CB 0.671 19.549 19.000 -0.203 0.000 1.310 92 A HN 0.534 nan 8.150 nan 0.000 0.436 93 V N 1.212 121.073 119.914 -0.088 0.000 2.508 93 V HA 0.326 4.446 4.120 -0.000 0.000 0.281 93 V C -0.921 175.000 176.094 -0.288 0.000 1.041 93 V CA 0.440 62.652 62.300 -0.145 0.000 1.016 93 V CB 0.267 31.953 31.823 -0.228 0.000 0.984 93 V HN 0.631 nan 8.190 nan 0.000 0.478 94 Y N 4.644 124.870 120.300 -0.124 0.000 2.331 94 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 94 Y C -0.191 175.761 175.900 0.087 0.000 0.976 94 Y CA -0.468 57.677 58.100 0.076 0.000 1.137 94 Y CB 1.131 39.687 38.460 0.159 0.000 1.172 94 Y HN 0.525 nan 8.280 nan 0.000 0.478 95 Y N 2.104 122.705 120.300 0.501 0.000 2.387 95 Y HA 0.506 5.056 4.550 -0.000 0.000 0.336 95 Y C 0.319 176.321 175.900 0.171 0.000 1.067 95 Y CA -1.123 57.211 58.100 0.391 0.000 1.114 95 Y CB 1.207 39.981 38.460 0.524 0.000 1.208 95 Y HN 0.673 nan 8.280 nan 0.000 0.458 96 c N 0.889 119.450 118.600 -0.065 0.000 2.365 96 c HA 1.002 5.572 4.570 -0.000 0.000 0.349 96 c C -0.095 173.786 174.090 -0.348 0.000 1.191 96 c CA -0.750 55.219 56.329 -0.600 0.000 2.114 96 c CB 0.212 42.016 42.510 -1.178 0.000 2.367 96 c HN 0.974 nan 8.230 nan 0.000 0.530 97 A N 2.723 125.274 122.820 -0.449 0.000 2.549 97 A HA 0.854 5.174 4.320 -0.000 0.000 0.297 97 A C -0.441 176.989 177.584 -0.257 0.000 1.061 97 A CA -0.792 50.905 52.037 -0.567 0.000 0.690 97 A CB 1.103 19.354 19.000 -1.249 0.000 1.287 97 A HN 1.179 nan 8.150 nan 0.000 0.402 98 R N 0.652 121.039 120.500 -0.188 0.000 2.500 98 R HA 0.832 5.172 4.340 -0.000 0.000 0.277 98 R C -1.342 175.041 176.300 0.140 0.000 1.026 98 R CA -0.239 55.844 56.100 -0.028 0.000 1.058 98 R CB 1.067 31.215 30.300 -0.255 0.000 1.078 98 R HN 0.914 nan 8.270 nan 0.000 0.509 99 F N 1.812 121.838 119.950 0.127 0.000 2.678 99 F HA 0.596 5.123 4.527 -0.000 0.000 0.308 99 F C -2.019 173.861 175.800 0.133 0.000 1.118 99 F CA -0.714 57.322 58.000 0.061 0.000 0.959 99 F CB 2.037 41.007 39.000 -0.051 0.000 1.305 99 F HN 0.406 nan 8.300 nan 0.000 0.443 100 V N 5.047 124.243 119.914 -1.196 0.000 3.120 100 V HA 0.314 4.434 4.120 -0.000 0.000 0.303 100 V C -0.452 174.843 176.094 -1.331 0.000 1.238 100 V CA -0.515 61.253 62.300 -0.886 0.000 1.008 100 V CB 2.325 33.877 31.823 -0.452 0.000 1.064 100 V HN 0.804 nan 8.190 nan 0.000 0.434 101 F N 2.687 122.217 119.950 -0.700 0.000 2.661 101 F HA 0.240 4.767 4.527 -0.000 0.000 0.298 101 F C 0.950 176.677 175.800 -0.121 0.000 1.137 101 F CA 0.468 58.242 58.000 -0.377 0.000 1.454 101 F CB 0.023 38.922 39.000 -0.168 0.000 1.103 101 F HN 0.335 nan 8.300 nan 0.000 0.577 102 F N 0.515 120.498 119.950 0.054 0.000 2.490 102 F HA 0.072 4.599 4.527 -0.000 0.000 0.336 102 F C 0.622 176.495 175.800 0.121 0.000 1.178 102 F CA -1.423 56.626 58.000 0.081 0.000 1.301 102 F CB 0.210 39.206 39.000 -0.006 0.000 1.175 102 F HN -0.380 nan 8.300 nan 0.000 0.593 103 L N 3.584 125.017 121.223 0.350 0.000 2.593 103 L HA -0.098 4.242 4.340 -0.000 0.000 0.287 103 L C -0.962 175.929 176.870 0.034 0.000 1.243 103 L CA -0.900 54.001 54.840 0.101 0.000 0.890 103 L CB -0.468 41.618 42.059 0.045 0.000 1.134 103 L HN 0.437 nan 8.230 nan 0.000 0.502 104 P HA -0.038 nan 4.420 nan 0.000 0.253 104 P C 0.136 177.153 177.300 -0.471 0.000 1.260 104 P CA -0.227 62.713 63.100 -0.267 0.000 0.800 104 P CB -0.271 31.325 31.700 -0.174 0.000 1.162 105 Y N -2.189 118.063 120.300 -0.080 0.000 3.007 105 Y HA -0.122 4.428 4.550 -0.000 0.000 0.212 105 Y C -0.190 175.782 175.900 0.119 0.000 1.180 105 Y CA -0.232 57.776 58.100 -0.154 0.000 1.076 105 Y CB -2.675 35.764 38.460 -0.036 0.000 1.254 105 Y HN 0.300 nan 8.280 nan 0.000 0.534 106 A N 1.065 123.962 122.820 0.129 0.000 2.530 106 A HA 0.877 5.197 4.320 -0.000 0.000 0.288 106 A C -0.263 177.445 177.584 0.206 0.000 1.172 106 A CA -1.327 50.818 52.037 0.180 0.000 0.733 106 A CB 1.076 20.099 19.000 0.039 0.000 1.320 106 A HN 0.385 nan 8.150 nan 0.000 0.419 107 M N 2.309 122.005 119.600 0.160 0.000 2.261 107 M HA 0.180 4.660 4.480 -0.000 0.000 0.349 107 M C -0.161 176.197 176.300 0.097 0.000 1.305 107 M CA -0.386 54.944 55.300 0.050 0.000 1.240 107 M CB 0.300 32.787 32.600 -0.188 0.000 1.394 107 M HN 0.805 nan 8.290 nan 0.000 0.438 108 D N 1.315 121.712 120.400 -0.004 0.000 2.271 108 D HA -0.065 4.575 4.640 -0.000 0.000 0.206 108 D C -0.291 175.822 176.300 -0.312 0.000 0.967 108 D CA 0.984 54.908 54.000 -0.127 0.000 0.867 108 D CB 0.051 40.738 40.800 -0.190 0.000 0.960 108 D HN 0.400 nan 8.370 nan 0.000 0.509 109 Y N -0.857 119.423 120.300 -0.034 0.000 2.361 109 Y HA 0.426 4.976 4.550 -0.000 0.000 0.337 109 Y C -0.871 175.003 175.900 -0.043 0.000 0.965 109 Y CA -1.213 56.886 58.100 -0.003 0.000 1.091 109 Y CB 1.426 39.782 38.460 -0.173 0.000 1.182 109 Y HN -0.235 nan 8.280 nan 0.000 0.450 110 W N 1.368 122.715 121.300 0.077 0.000 2.689 110 W HA 0.690 5.350 4.660 -0.000 0.000 0.340 110 W C 0.442 177.020 176.519 0.098 0.000 1.060 110 W CA -1.095 56.277 57.345 0.045 0.000 1.218 110 W CB 1.349 30.775 29.460 -0.057 0.000 1.410 110 W HN 0.669 nan 8.180 nan 0.000 0.528 111 G N 0.778 109.776 108.800 0.329 0.000 2.653 111 G HA2 0.255 4.215 3.960 -0.000 0.000 0.265 111 G HA3 0.255 4.215 3.960 -0.000 0.000 0.265 111 G C 0.224 175.366 174.900 0.404 0.000 1.237 111 G CA -0.321 44.954 45.100 0.291 0.000 0.946 111 G HN 0.519 nan 8.290 nan 0.000 0.522 112 Q N -0.841 119.145 119.800 0.310 0.000 2.389 112 Q HA 0.393 4.733 4.340 -0.000 0.000 0.204 112 Q C 1.078 177.289 176.000 0.351 0.000 0.944 112 Q CA 0.348 56.336 55.803 0.308 0.000 0.908 112 Q CB -0.141 28.708 28.738 0.185 0.000 1.002 112 Q HN 1.512 nan 8.270 nan 0.000 0.493 113 G N 0.145 109.101 108.800 0.260 0.000 2.788 113 G HA2 0.043 4.003 3.960 -0.000 0.000 0.686 113 G HA3 0.043 4.003 3.960 -0.000 0.000 0.686 113 G C -0.523 174.403 174.900 0.043 0.000 1.147 113 G CA -0.518 44.553 45.100 -0.049 0.000 0.755 113 G HN 0.371 nan 8.290 nan 0.000 0.634 114 T N -0.259 114.338 114.554 0.071 0.000 2.887 114 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 114 T C -0.095 174.651 174.700 0.077 0.000 1.021 114 T CA -0.806 61.339 62.100 0.075 0.000 1.000 114 T CB 2.342 71.264 68.868 0.089 0.000 1.034 114 T HN 1.419 nan 8.240 nan 0.000 0.467 115 L N 2.865 124.120 121.223 0.053 0.000 2.319 115 L HA 0.577 4.917 4.340 -0.000 0.000 0.280 115 L C -0.840 176.081 176.870 0.084 0.000 1.099 115 L CA -0.222 54.659 54.840 0.068 0.000 0.828 115 L CB 0.629 42.708 42.059 0.032 0.000 1.150 115 L HN 0.601 nan 8.230 nan 0.000 0.442 116 V N 4.468 124.479 119.914 0.161 0.000 2.357 116 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 116 V C 0.097 176.278 176.094 0.145 0.000 1.018 116 V CA -0.428 61.942 62.300 0.116 0.000 0.841 116 V CB 1.403 33.273 31.823 0.078 0.000 0.991 116 V HN 0.853 nan 8.190 nan 0.000 0.437 117 T N 4.907 119.523 114.554 0.102 0.000 2.786 117 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 117 T C -0.912 173.875 174.700 0.144 0.000 0.992 117 T CA -0.418 61.764 62.100 0.137 0.000 0.954 117 T CB 1.248 70.190 68.868 0.124 0.000 0.934 117 T HN 0.313 nan 8.240 nan 0.000 0.440 118 V N 4.779 124.790 119.914 0.161 0.000 2.350 118 V HA 0.774 4.894 4.120 -0.000 0.000 0.285 118 V C 0.085 176.268 176.094 0.149 0.000 1.014 118 V CA -0.618 61.764 62.300 0.136 0.000 0.831 118 V CB 1.023 32.912 31.823 0.110 0.000 1.000 118 V HN 1.000 nan 8.190 nan 0.000 0.433 119 S N 2.612 118.406 115.700 0.157 0.000 2.547 119 S HA 0.424 4.894 4.470 -0.000 0.000 0.270 119 S C 0.629 175.256 174.600 0.045 0.000 1.150 119 S CA 0.149 58.407 58.200 0.097 0.000 0.850 119 S CB 2.223 65.523 63.200 0.168 0.000 1.118 119 S HN 0.907 nan 8.310 nan 0.000 0.461 120 S N 1.965 117.639 115.700 -0.042 0.000 2.575 120 S HA 0.441 4.911 4.470 -0.000 0.000 0.215 120 S C 0.768 175.315 174.600 -0.088 0.000 0.966 120 S CA 0.174 58.350 58.200 -0.040 0.000 0.911 120 S CB -0.136 63.041 63.200 -0.039 0.000 0.780 120 S HN 1.113 nan 8.310 nan 0.000 0.514 121 A N 1.892 124.571 122.820 -0.236 0.000 2.488 121 A HA 0.561 4.881 4.320 -0.000 0.000 0.249 121 A C 0.551 178.097 177.584 -0.063 0.000 1.083 121 A CA -0.344 51.484 52.037 -0.348 0.000 0.768 121 A CB 0.072 18.485 19.000 -0.979 0.000 1.017 121 A HN 0.366 nan 8.150 nan 0.000 0.496 122 S N 1.181 116.893 115.700 0.019 0.000 2.585 122 S HA 0.251 4.721 4.470 -0.000 0.000 0.273 122 S C 0.662 175.432 174.600 0.283 0.000 1.339 122 S CA -0.245 58.037 58.200 0.136 0.000 1.028 122 S CB 0.418 63.666 63.200 0.081 0.000 0.906 122 S HN 0.778 nan 8.310 nan 0.000 0.528 123 T N 3.682 118.412 114.554 0.293 0.000 2.866 123 T HA 0.083 4.433 4.350 -0.000 0.000 0.293 123 T C 0.106 174.960 174.700 0.257 0.000 1.005 123 T CA 0.600 62.884 62.100 0.306 0.000 1.162 123 T CB -0.141 68.840 68.868 0.188 0.000 0.968 123 T HN 0.430 nan 8.240 nan 0.000 0.530 124 K N 1.866 122.451 120.400 0.308 0.000 2.513 124 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 124 K C 0.154 176.856 176.600 0.170 0.000 0.939 124 K CA -0.716 55.693 56.287 0.203 0.000 0.793 124 K CB 1.661 34.250 32.500 0.149 0.000 1.241 124 K HN 0.730 nan 8.250 nan 0.000 0.431 125 G N 3.649 112.527 108.800 0.131 0.000 2.503 125 G HA2 0.329 4.289 3.960 -0.000 0.000 0.257 125 G HA3 0.329 4.289 3.960 -0.000 0.000 0.257 125 G C -2.449 172.430 174.900 -0.035 0.000 1.214 125 G CA -0.963 44.166 45.100 0.049 0.000 0.839 125 G HN 0.394 nan 8.290 nan 0.000 0.559 126 P HA 0.257 nan 4.420 nan 0.000 0.276 126 P C -0.419 176.803 177.300 -0.129 0.000 1.244 126 P CA -0.448 62.615 63.100 -0.060 0.000 0.801 126 P CB 1.405 33.040 31.700 -0.108 0.000 1.006 127 S N 0.229 115.809 115.700 -0.200 0.000 2.554 127 S HA 0.412 4.882 4.470 -0.000 0.000 0.278 127 S C 0.013 174.212 174.600 -0.668 0.000 1.242 127 S CA -0.681 57.249 58.200 -0.449 0.000 1.051 127 S CB 0.816 63.677 63.200 -0.565 0.000 0.986 127 S HN 0.227 nan 8.310 nan 0.000 0.502 128 V N 3.862 123.387 119.914 -0.649 0.000 2.384 128 V HA 0.510 4.630 4.120 -0.000 0.000 0.287 128 V C -1.165 174.673 176.094 -0.428 0.000 1.020 128 V CA -0.523 61.511 62.300 -0.443 0.000 0.850 128 V CB 0.394 32.080 31.823 -0.228 0.000 0.987 128 V HN 0.730 nan 8.190 nan 0.000 0.436 129 F N 5.988 125.959 119.950 0.035 0.000 2.508 129 F HA 0.644 5.171 4.527 -0.000 0.000 0.325 129 F C -2.188 173.648 175.800 0.061 0.000 1.090 129 F CA -3.100 54.926 58.000 0.043 0.000 0.945 129 F CB 1.929 40.956 39.000 0.045 0.000 1.156 129 F HN 0.273 nan 8.300 nan 0.000 0.463 130 P HA 0.224 nan 4.420 nan 0.000 0.276 130 P C -0.831 176.577 177.300 0.180 0.000 1.230 130 P CA -0.081 63.139 63.100 0.200 0.000 0.776 130 P CB 1.000 32.798 31.700 0.163 0.000 0.888 131 L N 2.589 123.919 121.223 0.179 0.000 2.314 131 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 131 L C 0.931 177.865 176.870 0.107 0.000 1.068 131 L CA -0.800 54.120 54.840 0.132 0.000 0.894 131 L CB 0.569 42.711 42.059 0.139 0.000 1.275 131 L HN 0.367 nan 8.230 nan 0.000 0.432 132 A N 4.831 127.702 122.820 0.085 0.000 2.407 132 A HA 0.548 4.868 4.320 -0.000 0.000 0.248 132 A C -2.234 175.375 177.584 0.042 0.000 1.082 132 A CA -1.021 51.058 52.037 0.071 0.000 0.785 132 A CB -0.253 18.786 19.000 0.064 0.000 1.020 132 A HN 0.381 nan 8.150 nan 0.000 0.489 133 P HA 0.145 nan 4.420 nan 0.000 0.271 133 P C 0.030 177.339 177.300 0.014 0.000 1.216 133 P CA 0.027 63.130 63.100 0.006 0.000 0.771 133 P CB 0.769 32.469 31.700 0.000 0.000 0.864 134 S N 2.723 118.427 115.700 0.007 0.000 2.593 134 S HA 0.357 4.827 4.470 -0.000 0.000 0.269 134 S C 0.272 174.877 174.600 0.010 0.000 1.334 134 S CA 0.368 58.573 58.200 0.009 0.000 1.015 134 S CB -0.291 62.912 63.200 0.005 0.000 0.912 134 S HN 0.788 nan 8.310 nan 0.000 0.541 142 T N -1.786 112.762 114.554 -0.011 0.000 2.887 142 T HA 0.861 5.211 4.350 -0.000 0.000 0.288 142 T C -0.201 174.482 174.700 -0.028 0.000 1.021 142 T CA 0.572 62.659 62.100 -0.021 0.000 1.000 142 T CB 1.521 70.375 68.868 -0.024 0.000 1.034 142 T HN 2.024 nan 8.240 nan 0.000 0.467 143 A N 2.114 124.905 122.820 -0.048 0.000 2.413 143 A HA 0.960 5.280 4.320 -0.000 0.000 0.307 143 A C -0.291 177.237 177.584 -0.093 0.000 1.087 143 A CA -0.714 51.289 52.037 -0.056 0.000 0.750 143 A CB 1.469 20.438 19.000 -0.052 0.000 1.296 143 A HN 1.477 nan 8.150 nan 0.000 0.423 144 A N 0.621 123.394 122.820 -0.078 0.000 2.337 144 A HA 0.824 5.144 4.320 -0.000 0.000 0.329 144 A C -0.595 176.927 177.584 -0.102 0.000 1.146 144 A CA -0.388 51.592 52.037 -0.095 0.000 0.800 144 A CB 0.517 19.496 19.000 -0.035 0.000 1.220 144 A HN 2.029 nan 8.150 nan 0.000 0.472 145 L N -0.549 120.577 121.223 -0.161 0.000 2.491 145 L HA 1.092 5.432 4.340 -0.000 0.000 0.254 145 L C 0.015 176.840 176.870 -0.076 0.000 1.048 145 L CA -0.023 54.754 54.840 -0.105 0.000 0.855 145 L CB 1.446 43.414 42.059 -0.151 0.000 1.466 145 L HN 1.394 nan 8.230 nan 0.000 0.409 146 G N -1.441 107.434 108.800 0.125 0.000 2.428 146 G HA2 0.519 4.479 3.960 -0.000 0.000 0.305 146 G HA3 0.519 4.479 3.960 -0.000 0.000 0.305 146 G C -2.038 173.135 174.900 0.455 0.000 1.260 146 G CA -0.258 45.059 45.100 0.361 0.000 0.853 146 G HN 0.805 nan 8.290 nan 0.000 0.480 147 c N -0.287 118.569 118.600 0.427 0.000 2.482 147 c HA 0.690 5.260 4.570 -0.000 0.000 0.317 147 c C -0.297 173.918 174.090 0.209 0.000 1.197 147 c CA -0.554 55.919 56.329 0.240 0.000 1.432 147 c CB 0.613 43.168 42.510 0.074 0.000 2.062 147 c HN 0.784 nan 8.230 nan 0.000 0.471 148 L N 4.858 126.202 121.223 0.202 0.000 2.265 148 L HA 0.609 4.949 4.340 -0.000 0.000 0.288 148 L C -0.467 176.481 176.870 0.130 0.000 1.058 148 L CA 0.379 55.342 54.840 0.204 0.000 0.809 148 L CB 0.891 43.111 42.059 0.268 0.000 1.179 148 L HN 0.513 nan 8.230 nan 0.000 0.429 149 V N 5.981 125.966 119.914 0.118 0.000 2.294 149 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 149 V C 0.011 176.212 176.094 0.178 0.000 1.027 149 V CA -0.631 61.707 62.300 0.063 0.000 0.823 149 V CB 0.736 32.577 31.823 0.029 0.000 1.030 149 V HN 0.773 nan 8.190 nan 0.000 0.457 150 K N 3.352 123.821 120.400 0.114 0.000 2.221 150 K HA 0.493 4.813 4.320 -0.000 0.000 0.258 150 K C -0.615 176.068 176.600 0.139 0.000 0.944 150 K CA -0.403 55.980 56.287 0.161 0.000 0.823 150 K CB 1.011 33.640 32.500 0.216 0.000 1.113 150 K HN 0.542 nan 8.250 nan 0.000 0.431 151 D N 2.394 122.858 120.400 0.106 0.000 2.778 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.246 151 D C -1.328 175.020 176.300 0.080 0.000 1.107 151 D CA 1.249 55.276 54.000 0.046 0.000 0.732 151 D CB -1.401 39.432 40.800 0.055 0.000 1.055 151 D HN 0.528 nan 8.370 nan 0.000 0.429 152 Y N -1.420 118.895 120.300 0.025 0.000 2.549 152 Y HA 0.816 5.366 4.550 -0.000 0.000 0.339 152 Y C -0.831 175.193 175.900 0.206 0.000 1.053 152 Y CA -1.655 56.406 58.100 -0.065 0.000 1.105 152 Y CB 1.569 39.789 38.460 -0.399 0.000 1.258 152 Y HN -0.009 nan 8.280 nan 0.000 0.478 153 F N 3.294 123.350 119.950 0.176 0.000 2.650 153 F HA 0.599 5.126 4.527 -0.000 0.000 0.310 153 F C -2.864 173.184 175.800 0.414 0.000 1.112 153 F CA -2.030 56.137 58.000 0.279 0.000 0.986 153 F CB 2.335 41.423 39.000 0.146 0.000 1.285 153 F HN 0.451 nan 8.300 nan 0.000 0.440 154 P HA 0.209 nan 4.420 nan 0.000 0.328 154 P C -0.965 176.338 177.300 0.005 0.000 1.305 154 P CA -0.158 62.480 63.100 -0.770 0.000 0.745 154 P CB 0.904 32.026 31.700 -0.964 0.000 1.462 155 E N -0.106 119.980 120.200 -0.190 0.000 2.374 155 E HA 0.260 4.610 4.350 -0.000 0.000 0.260 155 E C -1.788 174.782 176.600 -0.051 0.000 1.101 155 E CA -0.941 55.410 56.400 -0.082 0.000 0.907 155 E CB -0.232 29.257 29.700 -0.352 0.000 1.014 155 E HN 0.415 nan 8.360 nan 0.000 0.427 156 P HA 0.342 nan 4.420 nan 0.000 0.293 156 P C -0.991 176.310 177.300 0.001 0.000 1.305 156 P CA -0.668 62.438 63.100 0.010 0.000 0.874 156 P CB 1.152 32.832 31.700 -0.033 0.000 1.288 157 V N -0.844 119.002 119.914 -0.113 0.000 2.881 157 V HA 0.537 4.657 4.120 -0.000 0.000 0.316 157 V C -0.432 175.587 176.094 -0.126 0.000 1.070 157 V CA -0.298 61.864 62.300 -0.231 0.000 0.976 157 V CB 2.024 33.468 31.823 -0.632 0.000 1.038 157 V HN 0.612 nan 8.190 nan 0.000 0.446 158 T N 3.660 118.143 114.554 -0.118 0.000 2.807 158 T HA 0.643 4.993 4.350 -0.000 0.000 0.279 158 T C -1.000 173.639 174.700 -0.103 0.000 0.993 158 T CA -0.254 61.795 62.100 -0.085 0.000 0.970 158 T CB 1.362 70.188 68.868 -0.070 0.000 0.950 158 T HN 0.465 nan 8.240 nan 0.000 0.441 159 V N 3.507 123.372 119.914 -0.081 0.000 2.540 159 V HA 0.821 4.941 4.120 -0.000 0.000 0.302 159 V C -0.087 175.948 176.094 -0.100 0.000 1.035 159 V CA -0.836 61.391 62.300 -0.122 0.000 0.873 159 V CB 1.768 33.537 31.823 -0.091 0.000 0.992 159 V HN 1.016 nan 8.190 nan 0.000 0.428 160 S N 2.638 118.225 115.700 -0.189 0.000 2.627 160 S HA 0.814 5.284 4.470 -0.000 0.000 0.283 160 S C -1.833 172.616 174.600 -0.251 0.000 1.127 160 S CA -0.797 57.344 58.200 -0.098 0.000 0.863 160 S CB 1.883 65.060 63.200 -0.039 0.000 1.121 160 S HN 0.538 nan 8.310 nan 0.000 0.479 161 W N 0.963 122.272 121.300 0.015 0.000 2.587 161 W HA 0.556 5.216 4.660 -0.000 0.000 0.324 161 W C 0.278 176.823 176.519 0.043 0.000 1.040 161 W CA -0.218 57.152 57.345 0.042 0.000 1.222 161 W CB 0.799 30.292 29.460 0.055 0.000 1.381 161 W HN 1.011 nan 8.180 nan 0.000 0.483 162 N N 2.410 121.259 118.700 0.248 0.000 2.708 162 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 162 N C 0.050 175.604 175.510 0.074 0.000 1.097 162 N CA 0.889 54.026 53.050 0.145 0.000 0.710 162 N CB -0.866 37.716 38.487 0.158 0.000 1.032 162 N HN 0.500 nan 8.380 nan 0.000 0.551 163 S N -2.579 113.145 115.700 0.039 0.000 3.698 163 S HA -0.150 4.320 4.470 -0.000 0.000 0.338 163 S C 1.305 175.924 174.600 0.031 0.000 1.089 163 S CA 1.433 59.642 58.200 0.014 0.000 0.991 163 S CB -1.709 61.493 63.200 0.003 0.000 0.909 163 S HN 1.294 nan 8.310 nan 0.000 0.485 164 G N -0.346 108.492 108.800 0.063 0.000 2.176 164 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.253 164 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.253 164 G C 0.815 175.755 174.900 0.067 0.000 0.979 164 G CA 0.833 45.971 45.100 0.064 0.000 0.641 164 G HN 1.798 nan 8.290 nan 0.000 0.530 165 A N -1.005 121.859 122.820 0.074 0.000 2.168 165 A HA 0.581 4.901 4.320 -0.000 0.000 0.215 165 A C 1.035 178.666 177.584 0.077 0.000 1.152 165 A CA 1.656 53.729 52.037 0.060 0.000 0.716 165 A CB 0.105 19.133 19.000 0.047 0.000 0.794 165 A HN 1.419 nan 8.150 nan 0.000 0.465 166 L N -0.013 121.284 121.223 0.123 0.000 2.372 166 L HA 0.510 4.850 4.340 -0.000 0.000 0.273 166 L C 0.661 177.594 176.870 0.106 0.000 0.989 166 L CA 0.675 55.589 54.840 0.124 0.000 0.841 166 L CB 1.750 43.931 42.059 0.204 0.000 1.225 166 L HN 0.215 nan 8.230 nan 0.000 0.414 167 T N -1.026 113.550 114.554 0.036 0.000 2.989 167 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 167 T C 0.801 175.464 174.700 -0.062 0.000 0.981 167 T CA 0.296 62.399 62.100 0.006 0.000 0.980 167 T CB -0.058 68.815 68.868 0.009 0.000 1.133 167 T HN 0.435 nan 8.240 nan 0.000 0.489 168 S N 0.962 116.624 115.700 -0.062 0.000 2.516 168 S HA 0.451 4.921 4.470 -0.000 0.000 0.282 168 S C 1.554 176.061 174.600 -0.155 0.000 1.286 168 S CA 0.817 58.962 58.200 -0.092 0.000 1.066 168 S CB -0.301 62.865 63.200 -0.058 0.000 0.884 168 S HN 1.255 nan 8.310 nan 0.000 0.491 169 G N 2.928 111.604 108.800 -0.207 0.000 2.179 169 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 169 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 169 G C 0.114 174.764 174.900 -0.416 0.000 0.977 169 G CA 0.114 45.049 45.100 -0.274 0.000 0.641 169 G HN 0.838 nan 8.290 nan 0.000 0.533 170 V N 2.495 122.169 119.914 -0.401 0.000 2.530 170 V HA 0.480 4.600 4.120 -0.000 0.000 0.282 170 V C 0.232 176.035 176.094 -0.484 0.000 1.048 170 V CA -0.343 61.736 62.300 -0.368 0.000 0.997 170 V CB 1.253 32.969 31.823 -0.178 0.000 0.987 170 V HN 0.354 nan 8.190 nan 0.000 0.477 171 H N 2.299 121.275 119.070 -0.156 0.000 2.906 171 H HA 0.346 4.902 4.556 -0.000 0.000 0.324 171 H C -0.420 174.729 175.328 -0.298 0.000 0.973 171 H CA -0.414 55.455 56.048 -0.299 0.000 1.321 171 H CB 1.838 31.320 29.762 -0.465 0.000 1.535 171 H HN 0.536 nan 8.280 nan 0.000 0.518 172 T N 5.041 119.534 114.554 -0.102 0.000 2.753 172 T HA 0.261 4.611 4.350 -0.000 0.000 0.297 172 T C 0.417 175.070 174.700 -0.079 0.000 0.981 172 T CA -0.435 61.667 62.100 0.004 0.000 0.956 172 T CB -0.036 68.877 68.868 0.075 0.000 0.936 172 T HN 0.184 nan 8.240 nan 0.000 0.463 173 F N 4.046 124.075 119.950 0.132 0.000 2.418 173 F HA 0.333 4.860 4.527 -0.000 0.000 0.341 173 F C -1.528 174.332 175.800 0.100 0.000 1.120 173 F CA -2.154 55.908 58.000 0.105 0.000 1.232 173 F CB 0.085 39.142 39.000 0.094 0.000 1.175 173 F HN 0.350 nan 8.300 nan 0.000 0.569 174 P HA 0.114 nan 4.420 nan 0.000 0.266 174 P C -0.864 176.568 177.300 0.221 0.000 1.195 174 P CA -0.198 63.019 63.100 0.195 0.000 0.768 174 P CB 0.441 32.239 31.700 0.162 0.000 0.838 175 A N 2.864 125.803 122.820 0.198 0.000 2.406 175 A HA 0.377 4.697 4.320 -0.000 0.000 0.243 175 A C -0.177 177.554 177.584 0.245 0.000 1.082 175 A CA -0.144 52.038 52.037 0.241 0.000 0.786 175 A CB 0.277 19.425 19.000 0.246 0.000 1.029 175 A HN 0.442 nan 8.150 nan 0.000 0.495 176 V N 2.768 122.832 119.914 0.250 0.000 2.680 176 V HA 0.427 4.547 4.120 -0.000 0.000 0.309 176 V C -0.492 175.687 176.094 0.141 0.000 1.052 176 V CA -0.851 61.559 62.300 0.182 0.000 0.908 176 V CB 1.704 33.582 31.823 0.093 0.000 1.001 176 V HN 0.822 nan 8.190 nan 0.000 0.431 177 L N 5.845 127.084 121.223 0.027 0.000 2.281 177 L HA 0.468 4.808 4.340 -0.000 0.000 0.285 177 L C 0.117 176.879 176.870 -0.179 0.000 1.074 177 L CA -0.160 54.518 54.840 -0.271 0.000 0.817 177 L CB 1.339 43.235 42.059 -0.273 0.000 1.168 177 L HN 0.789 nan 8.230 nan 0.000 0.434 178 Q N 1.446 121.118 119.800 -0.214 0.000 2.260 178 Q HA 0.136 4.476 4.340 -0.000 0.000 0.238 178 Q C 1.202 177.119 176.000 -0.139 0.000 0.948 178 Q CA -0.330 55.392 55.803 -0.134 0.000 0.895 178 Q CB 1.295 29.967 28.738 -0.109 0.000 1.218 178 Q HN 0.751 nan 8.270 nan 0.000 0.470 179 S N -0.395 115.248 115.700 -0.095 0.000 2.528 179 S HA -0.175 4.295 4.470 -0.000 0.000 0.244 179 S C 1.534 176.073 174.600 -0.102 0.000 0.982 179 S CA 1.085 59.233 58.200 -0.086 0.000 0.953 179 S CB -0.325 62.840 63.200 -0.059 0.000 0.754 179 S HN 0.679 nan 8.310 nan 0.000 0.529 180 S N 0.250 115.878 115.700 -0.121 0.000 2.548 180 S HA 0.468 4.938 4.470 -0.000 0.000 0.215 180 S C 1.569 176.057 174.600 -0.185 0.000 0.976 180 S CA 0.390 58.514 58.200 -0.126 0.000 0.908 180 S CB -0.241 62.897 63.200 -0.103 0.000 0.781 180 S HN 1.185 nan 8.310 nan 0.000 0.519 181 G N 0.311 108.967 108.800 -0.240 0.000 2.175 181 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 181 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 181 G C -0.362 174.257 174.900 -0.467 0.000 0.982 181 G CA 0.203 45.090 45.100 -0.354 0.000 0.641 181 G HN 0.460 nan 8.290 nan 0.000 0.527 182 L N 0.119 121.132 121.223 -0.349 0.000 2.346 182 L HA 0.769 5.109 4.340 -0.000 0.000 0.274 182 L C 0.118 176.779 176.870 -0.348 0.000 1.007 182 L CA -2.043 52.638 54.840 -0.265 0.000 0.818 182 L CB 1.165 43.137 42.059 -0.144 0.000 1.284 182 L HN 0.125 nan 8.230 nan 0.000 0.424 183 Y N 0.609 120.736 120.300 -0.288 0.000 2.354 183 Y HA 0.616 5.166 4.550 -0.000 0.000 0.322 183 Y C 0.671 176.261 175.900 -0.517 0.000 1.253 183 Y CA 0.120 57.935 58.100 -0.474 0.000 1.272 183 Y CB 1.783 39.763 38.460 -0.800 0.000 1.255 183 Y HN 0.546 nan 8.280 nan 0.000 0.500 184 S N 1.853 117.539 115.700 -0.022 0.000 2.537 184 S HA 0.806 5.276 4.470 -0.000 0.000 0.270 184 S C -1.872 172.880 174.600 0.254 0.000 1.142 184 S CA -0.649 57.636 58.200 0.142 0.000 0.870 184 S CB 0.642 63.897 63.200 0.092 0.000 1.112 184 S HN 0.572 nan 8.310 nan 0.000 0.466 185 L N 0.563 121.975 121.223 0.315 0.000 2.600 185 L HA 0.920 5.260 4.340 -0.000 0.000 0.257 185 L C -0.726 176.287 176.870 0.238 0.000 1.048 185 L CA -0.529 54.473 54.840 0.270 0.000 0.869 185 L CB 1.433 43.675 42.059 0.304 0.000 1.482 185 L HN 0.422 nan 8.230 nan 0.000 0.408 186 S N -0.004 115.859 115.700 0.272 0.000 2.513 186 S HA 0.793 5.263 4.470 -0.000 0.000 0.299 186 S C -0.968 173.875 174.600 0.406 0.000 1.087 186 S CA -0.506 57.873 58.200 0.299 0.000 1.012 186 S CB 1.608 64.960 63.200 0.253 0.000 1.044 186 S HN 0.843 nan 8.310 nan 0.000 0.485 187 S N 2.208 118.121 115.700 0.356 0.000 2.478 187 S HA 0.772 5.242 4.470 -0.000 0.000 0.312 187 S C -0.546 174.326 174.600 0.453 0.000 1.094 187 S CA -0.586 57.852 58.200 0.397 0.000 1.081 187 S CB 0.489 63.927 63.200 0.396 0.000 1.007 187 S HN 0.707 nan 8.310 nan 0.000 0.475 188 V N 2.436 122.538 119.914 0.313 0.000 3.126 188 V HA 1.014 5.134 4.120 -0.000 0.000 0.314 188 V C -0.736 175.267 176.094 -0.152 0.000 1.138 188 V CA -0.690 61.693 62.300 0.137 0.000 1.034 188 V CB 1.557 33.503 31.823 0.204 0.000 1.075 188 V HN 0.728 nan 8.190 nan 0.000 0.442 189 V N 1.233 120.949 119.914 -0.331 0.000 2.969 189 V HA 0.758 4.878 4.120 -0.000 0.000 0.304 189 V C -0.286 175.609 176.094 -0.331 0.000 1.192 189 V CA 0.491 62.517 62.300 -0.457 0.000 0.962 189 V CB 2.685 33.989 31.823 -0.865 0.000 1.045 189 V HN 1.500 nan 8.190 nan 0.000 0.428 190 T N 3.282 117.690 114.554 -0.244 0.000 2.795 190 T HA 0.823 5.173 4.350 -0.000 0.000 0.282 190 T C -0.502 174.077 174.700 -0.201 0.000 0.980 190 T CA -0.335 61.657 62.100 -0.179 0.000 1.012 190 T CB 1.284 70.100 68.868 -0.088 0.000 0.936 190 T HN 1.546 nan 8.240 nan 0.000 0.457 191 V N -0.660 119.139 119.914 -0.192 0.000 3.049 191 V HA 0.782 4.902 4.120 -0.000 0.000 0.309 191 V C -3.018 173.035 176.094 -0.069 0.000 1.148 191 V CA -3.164 59.049 62.300 -0.146 0.000 0.990 191 V CB 1.912 33.578 31.823 -0.260 0.000 1.039 191 V HN 0.734 nan 8.190 nan 0.000 0.430 192 P HA 0.148 nan 4.420 nan 0.000 0.264 192 P C 0.809 178.117 177.300 0.013 0.000 1.193 192 P CA 0.350 63.450 63.100 0.001 0.000 0.763 192 P CB 1.158 32.868 31.700 0.016 0.000 0.810 193 S N 2.309 118.012 115.700 0.005 0.000 2.419 193 S HA -0.165 4.305 4.470 -0.000 0.000 0.235 193 S C 1.904 176.522 174.600 0.029 0.000 1.019 193 S CA 1.873 60.081 58.200 0.013 0.000 0.982 193 S CB -0.807 62.397 63.200 0.006 0.000 0.789 193 S HN 0.696 nan 8.310 nan 0.000 0.490 194 S N 2.083 117.799 115.700 0.027 0.000 2.442 194 S HA -0.101 4.369 4.470 -0.000 0.000 0.236 194 S C 1.837 176.462 174.600 0.042 0.000 1.007 194 S CA 1.084 59.301 58.200 0.029 0.000 0.965 194 S CB -0.595 62.618 63.200 0.021 0.000 0.773 194 S HN 0.674 nan 8.310 nan 0.000 0.504 195 S N 1.129 116.868 115.700 0.065 0.000 2.528 195 S HA 0.278 4.748 4.470 -0.000 0.000 0.219 195 S C 0.504 175.185 174.600 0.136 0.000 0.985 195 S CA -0.522 57.734 58.200 0.094 0.000 0.914 195 S CB -0.731 62.550 63.200 0.134 0.000 0.776 195 S HN 0.478 nan 8.310 nan 0.000 0.526 196 L N 2.356 123.658 121.223 0.133 0.000 2.433 196 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 196 L C 1.465 178.388 176.870 0.087 0.000 1.128 196 L CA 0.447 55.372 54.840 0.142 0.000 0.875 196 L CB 0.102 42.220 42.059 0.097 0.000 1.171 196 L HN 0.467 nan 8.230 nan 0.000 0.463 197 G N 1.718 110.566 108.800 0.081 0.000 2.201 197 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.212 197 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.212 197 G C 0.648 175.564 174.900 0.025 0.000 0.994 197 G CA 0.461 45.590 45.100 0.048 0.000 0.644 197 G HN 0.662 nan 8.290 nan 0.000 0.508 198 T N -2.584 111.980 114.554 0.017 0.000 3.182 198 T HA 0.415 4.765 4.350 -0.000 0.000 0.244 198 T C 0.942 175.614 174.700 -0.047 0.000 0.981 198 T CA 1.106 63.201 62.100 -0.009 0.000 1.182 198 T CB 0.136 69.001 68.868 -0.006 0.000 1.043 198 T HN 0.471 nan 8.240 nan 0.000 0.424 199 Q N 3.720 123.475 119.800 -0.075 0.000 2.296 199 Q HA 0.393 4.733 4.340 -0.000 0.000 0.263 199 Q C -0.140 175.644 176.000 -0.360 0.000 1.026 199 Q CA -0.144 55.518 55.803 -0.235 0.000 0.912 199 Q CB 0.561 29.130 28.738 -0.282 0.000 1.198 199 Q HN 0.607 nan 8.270 nan 0.000 0.407 200 T N 2.029 116.387 114.554 -0.326 0.000 2.882 200 T HA 0.492 4.842 4.350 -0.000 0.000 0.287 200 T C -0.805 173.676 174.700 -0.365 0.000 0.992 200 T CA -0.408 61.564 62.100 -0.214 0.000 1.076 200 T CB 0.484 69.311 68.868 -0.068 0.000 0.961 200 T HN 0.460 nan 8.240 nan 0.000 0.490 201 Y N 1.698 122.075 120.300 0.130 0.000 2.350 201 Y HA 0.661 5.211 4.550 -0.000 0.000 0.338 201 Y C -0.065 176.002 175.900 0.278 0.000 0.961 201 Y CA -1.287 56.954 58.100 0.235 0.000 1.100 201 Y CB 1.685 40.291 38.460 0.244 0.000 1.179 201 Y HN 0.622 nan 8.280 nan 0.000 0.454 202 I N 3.643 124.450 120.570 0.395 0.000 2.466 202 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 202 I C -0.755 175.255 176.117 -0.179 0.000 1.026 202 I CA -0.813 60.561 61.300 0.122 0.000 1.078 202 I CB 1.392 39.416 38.000 0.040 0.000 1.249 202 I HN 0.712 nan 8.210 nan 0.000 0.429 203 c N 2.872 121.108 118.600 -0.606 0.000 2.330 203 c HA 0.588 5.158 4.570 -0.000 0.000 0.344 203 c C -0.171 173.605 174.090 -0.524 0.000 1.273 203 c CA -0.862 54.812 56.329 -1.093 0.000 1.879 203 c CB -0.671 40.991 42.510 -1.412 0.000 2.376 203 c HN 0.811 nan 8.230 nan 0.000 0.534 204 N N 2.384 120.818 118.700 -0.443 0.000 2.485 204 N HA 0.513 5.253 4.740 -0.000 0.000 0.243 204 N C -0.862 174.509 175.510 -0.232 0.000 0.987 204 N CA -0.452 52.448 53.050 -0.250 0.000 0.940 204 N CB 1.490 39.877 38.487 -0.166 0.000 1.122 204 N HN 0.635 nan 8.380 nan 0.000 0.509 205 V N 2.287 122.082 119.914 -0.198 0.000 2.427 205 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 205 V C -0.097 175.921 176.094 -0.126 0.000 1.034 205 V CA -0.716 61.480 62.300 -0.173 0.000 0.893 205 V CB 1.169 32.883 31.823 -0.183 0.000 0.982 205 V HN 0.713 nan 8.190 nan 0.000 0.452 206 N N 2.163 120.794 118.700 -0.115 0.000 2.399 206 N HA 0.345 5.085 4.740 -0.000 0.000 0.280 206 N C -1.447 174.031 175.510 -0.053 0.000 1.008 206 N CA -0.480 52.522 53.050 -0.079 0.000 0.894 206 N CB 1.733 40.173 38.487 -0.078 0.000 1.273 206 N HN 0.813 nan 8.380 nan 0.000 0.486 207 H N 2.284 121.265 119.070 -0.147 0.000 2.736 207 H HA 0.276 4.832 4.556 -0.000 0.000 0.271 207 H C 0.652 175.928 175.328 -0.087 0.000 1.184 207 H CA -0.303 55.656 56.048 -0.148 0.000 1.378 207 H CB 0.509 30.183 29.762 -0.148 0.000 1.428 207 H HN 0.461 nan 8.280 nan 0.000 0.500 208 K N 3.341 123.561 120.400 -0.301 0.000 2.032 208 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 208 K C -0.876 175.526 176.600 -0.330 0.000 1.048 208 K CA 1.674 57.810 56.287 -0.252 0.000 0.927 208 K CB -0.654 31.743 32.500 -0.172 0.000 0.712 208 K HN 0.467 nan 8.250 nan 0.000 0.441 209 P HA -0.163 nan 4.420 nan 0.000 0.216 209 P C 1.156 178.323 177.300 -0.221 0.000 1.150 209 P CA 1.540 64.427 63.100 -0.355 0.000 0.837 209 P CB 0.064 31.536 31.700 -0.379 0.000 0.786 210 S N -2.394 113.169 115.700 -0.229 0.000 2.556 210 S HA 0.113 4.583 4.470 -0.000 0.000 0.216 210 S C 0.769 175.384 174.600 0.025 0.000 0.970 210 S CA 0.046 58.278 58.200 0.053 0.000 0.912 210 S CB -1.215 62.170 63.200 0.308 0.000 0.790 210 S HN 0.029 nan 8.310 nan 0.000 0.504 211 N N 0.752 119.422 118.700 -0.049 0.000 2.727 211 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 211 N C -1.221 174.288 175.510 -0.002 0.000 1.040 211 N CA 1.056 54.087 53.050 -0.033 0.000 0.712 211 N CB -1.789 36.684 38.487 -0.024 0.000 0.912 211 N HN 0.468 nan 8.380 nan 0.000 0.545 212 T N 1.583 116.148 114.554 0.018 0.000 2.786 212 T HA 0.317 4.667 4.350 -0.000 0.000 0.283 212 T C -0.224 174.474 174.700 -0.003 0.000 0.992 212 T CA -0.579 61.538 62.100 0.028 0.000 0.954 212 T CB 1.242 70.157 68.868 0.078 0.000 0.934 212 T HN 0.164 nan 8.240 nan 0.000 0.440 213 K N 3.430 123.817 120.400 -0.022 0.000 2.307 213 K HA 0.676 4.996 4.320 -0.000 0.000 0.263 213 K C -1.327 175.242 176.600 -0.052 0.000 0.973 213 K CA -0.593 55.669 56.287 -0.042 0.000 0.846 213 K CB 1.177 33.653 32.500 -0.039 0.000 1.100 213 K HN 0.339 nan 8.250 nan 0.000 0.438 214 V N 3.473 123.342 119.914 -0.074 0.000 2.588 214 V HA 0.314 4.434 4.120 -0.000 0.000 0.304 214 V C -0.895 175.137 176.094 -0.103 0.000 1.042 214 V CA -1.019 61.229 62.300 -0.086 0.000 0.877 214 V CB 2.011 33.772 31.823 -0.104 0.000 0.996 214 V HN 0.741 nan 8.190 nan 0.000 0.425 215 D N 3.283 123.632 120.400 -0.086 0.000 2.391 215 D HA 0.532 5.172 4.640 -0.000 0.000 0.245 215 D C -0.599 175.656 176.300 -0.074 0.000 1.069 215 D CA -0.552 53.392 54.000 -0.092 0.000 0.831 215 D CB 2.697 43.458 40.800 -0.066 0.000 1.204 215 D HN 0.358 nan 8.370 nan 0.000 0.503 216 K N 1.434 121.779 120.400 -0.092 0.000 2.463 216 K HA 0.207 4.527 4.320 -0.000 0.000 0.255 216 K C -0.574 176.029 176.600 0.005 0.000 0.942 216 K CA -0.674 55.588 56.287 -0.041 0.000 0.814 216 K CB 1.561 34.033 32.500 -0.046 0.000 1.122 216 K HN 0.058 nan 8.250 nan 0.000 0.425 217 K N 3.354 123.782 120.400 0.046 0.000 2.349 217 K HA 0.224 4.544 4.320 -0.000 0.000 0.288 217 K C -0.972 175.710 176.600 0.137 0.000 1.058 217 K CA -0.386 55.959 56.287 0.096 0.000 0.953 217 K CB 0.679 33.224 32.500 0.075 0.000 0.997 217 K HN 0.329 nan 8.250 nan 0.000 0.477 218 V N 6.003 126.046 119.914 0.216 0.000 2.328 218 V HA 0.213 4.333 4.120 -0.000 0.000 0.278 218 V C -0.249 175.975 176.094 0.216 0.000 1.021 218 V CA -0.535 61.903 62.300 0.230 0.000 0.838 218 V CB 0.900 32.917 31.823 0.323 0.000 0.999 218 V HN 0.882 nan 8.190 nan 0.000 0.447 219 E N 5.431 125.723 120.200 0.153 0.000 2.392 219 E HA 0.705 5.055 4.350 -0.000 0.000 0.269 219 E C -3.081 173.577 176.600 0.096 0.000 0.924 219 E CA -2.617 53.862 56.400 0.131 0.000 0.784 219 E CB 2.048 31.812 29.700 0.106 0.000 1.292 219 E HN 0.324 nan 8.360 nan 0.000 0.447 220 P HA 0.064 nan 4.420 nan 0.000 0.268 220 P C -1.009 176.321 177.300 0.050 0.000 1.205 220 P CA -0.239 62.896 63.100 0.059 0.000 0.771 220 P CB 0.440 32.172 31.700 0.052 0.000 0.858 221 K N 0.740 121.165 120.400 0.042 0.000 2.332 221 K HA 0.183 4.503 4.320 -0.000 0.000 0.246 221 K C 1.504 178.121 176.600 0.028 0.000 1.066 221 K CA -0.243 56.065 56.287 0.034 0.000 0.898 221 K CB -0.706 31.811 32.500 0.028 0.000 1.192 221 K HN 0.280 nan 8.250 nan 0.000 0.509 222 S N -1.159 114.555 115.700 0.023 0.000 2.371 222 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 222 S C 0.736 175.345 174.600 0.017 0.000 1.029 222 S CA 0.185 58.397 58.200 0.019 0.000 0.978 222 S CB -0.237 62.972 63.200 0.017 0.000 0.833 222 S HN 0.544 nan 8.310 nan 0.000 0.466 223 C N 0.000 119.309 119.300 0.014 0.000 2.653 223 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 223 C CA 0.000 59.025 59.018 0.012 0.000 1.963 223 C CB 0.000 27.746 27.740 0.010 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568