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 3hka_1_C DATA FIRST_RESID 3 DATA SEQUENCE INSREVLAEK VKNAVNNQPV TDMHTHLFSP NFGEILLWDI DELLTYHYLV DATA SEQUENCE AEVMRWTDVS IEAFWAMSKR EQADLIWEEL FIKRSPVSEA CRGVLTCLQG DATA SEQUENCE LGLDPATRDL QVYREYFAKK TSEEQVDTVL QLANVSDVVM TNDPFDDNER DATA SEQUENCE ISWLEGKQPD SRFHAALRLD PLLNEYEQTK HRLRDWGYKV NDEWNEGSIQ DATA SEQUENCE EVKRFLTDWI ERMDPVYMAV SLPPTFSFPE ESNRGRIIRD CLLPVAEKHN DATA SEQUENCE IPFAMMIGVK KRVHPALGDA GDFVGKASMD GVEHLLREYP NNKFLVTMLS DATA SEQUENCE RENQHELVVL ARKFSNLMIF GCWWFMNNPE IINEMTRMRM EMLGTSFIPQ DATA SEQUENCE HSDARVLEQL IYKWHHSKSI IAEVLIDKYD DILQAGWEVT EEEIKRDVAD DATA SEQUENCE LFSRNFWRFV G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.115 176.117 -0.004 0.000 1.063 3 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 3 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 4 N N 2.893 121.594 118.700 0.002 0.000 2.413 4 N HA 0.099 4.838 4.740 -0.002 0.000 0.193 4 N C 0.567 176.089 175.510 0.019 0.000 1.043 4 N CA 1.166 54.221 53.050 0.008 0.000 0.910 4 N CB 0.558 39.048 38.487 0.005 0.000 1.111 4 N HN 0.709 nan 8.380 nan 0.000 0.452 5 S N -0.578 115.133 115.700 0.020 0.000 2.718 5 S HA 0.386 4.855 4.470 -0.002 0.000 0.300 5 S C 0.990 175.611 174.600 0.035 0.000 1.117 5 S CA -0.761 57.456 58.200 0.027 0.000 1.002 5 S CB 2.546 65.760 63.200 0.023 0.000 1.092 5 S HN 0.309 nan 8.310 nan 0.000 0.542 6 R N 0.212 120.737 120.500 0.042 0.000 2.120 6 R HA -0.101 4.238 4.340 -0.002 0.000 0.234 6 R C 1.353 177.680 176.300 0.046 0.000 1.123 6 R CA 1.679 57.810 56.100 0.053 0.000 0.975 6 R CB -0.386 29.947 30.300 0.054 0.000 0.866 6 R HN 0.772 nan 8.270 nan 0.000 0.446 7 E N -0.246 119.976 120.200 0.036 0.000 2.077 7 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 7 E C 1.900 178.517 176.600 0.027 0.000 0.989 7 E CA 1.348 57.767 56.400 0.031 0.000 0.800 7 E CB -0.146 29.569 29.700 0.026 0.000 0.746 7 E HN 0.116 nan 8.360 nan 0.000 0.452 8 V N 0.713 120.640 119.914 0.022 0.000 2.379 8 V HA -0.180 3.939 4.120 -0.002 0.000 0.245 8 V C 2.176 178.278 176.094 0.014 0.000 1.044 8 V CA 1.242 63.550 62.300 0.014 0.000 1.036 8 V CB -0.436 31.392 31.823 0.008 0.000 0.664 8 V HN 0.199 nan 8.190 nan 0.000 0.453 9 L N 1.208 122.444 121.223 0.022 0.000 1.989 9 L HA -0.133 4.206 4.340 -0.002 0.000 0.211 9 L C 2.505 179.400 176.870 0.042 0.000 1.071 9 L CA 2.493 57.348 54.840 0.024 0.000 0.749 9 L CB -0.997 41.095 42.059 0.055 0.000 0.890 9 L HN 0.227 nan 8.230 nan 0.000 0.431 10 A N -1.043 121.810 122.820 0.056 0.000 1.940 10 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 10 A C 2.180 179.792 177.584 0.046 0.000 1.176 10 A CA 1.792 53.867 52.037 0.063 0.000 0.631 10 A CB -0.605 18.429 19.000 0.057 0.000 0.814 10 A HN 0.558 nan 8.150 nan 0.000 0.446 11 E N 0.172 120.391 120.200 0.031 0.000 2.047 11 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 11 E C 2.005 178.613 176.600 0.014 0.000 0.987 11 E CA 1.335 57.747 56.400 0.020 0.000 0.799 11 E CB -0.281 29.427 29.700 0.014 0.000 0.752 11 E HN 0.688 nan 8.360 nan 0.000 0.449 12 K N 0.290 120.694 120.400 0.006 0.000 2.103 12 K HA -0.033 4.286 4.320 -0.002 0.000 0.204 12 K C 2.251 178.856 176.600 0.007 0.000 1.052 12 K CA 0.810 57.093 56.287 -0.006 0.000 0.945 12 K CB 0.009 32.491 32.500 -0.030 0.000 0.722 12 K HN -0.053 nan 8.250 nan 0.000 0.443 13 V N 2.087 122.021 119.914 0.033 0.000 2.270 13 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 13 V C 2.067 178.204 176.094 0.072 0.000 1.043 13 V CA 1.682 64.034 62.300 0.087 0.000 1.014 13 V CB -0.395 31.527 31.823 0.165 0.000 0.645 13 V HN 0.277 nan 8.190 nan 0.000 0.447 14 K N 0.271 120.703 120.400 0.054 0.000 2.063 14 K HA -0.235 4.083 4.320 -0.002 0.000 0.208 14 K C 2.014 178.614 176.600 0.001 0.000 1.048 14 K CA 2.061 58.366 56.287 0.030 0.000 0.928 14 K CB -0.372 32.144 32.500 0.026 0.000 0.713 14 K HN 0.429 nan 8.250 nan 0.000 0.442 15 N N 0.563 119.263 118.700 0.000 0.000 2.120 15 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 15 N C 1.686 177.181 175.510 -0.026 0.000 1.024 15 N CA 1.414 54.455 53.050 -0.015 0.000 0.852 15 N CB -0.207 38.274 38.487 -0.010 0.000 1.003 15 N HN 0.218 nan 8.380 nan 0.000 0.424 16 A N 0.231 123.045 122.820 -0.010 0.000 1.877 16 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 16 A C 2.361 179.917 177.584 -0.047 0.000 1.186 16 A CA 1.377 53.408 52.037 -0.010 0.000 0.620 16 A CB -0.952 18.064 19.000 0.027 0.000 0.822 16 A HN 0.109 nan 8.150 nan 0.000 0.443 17 V N 0.822 120.712 119.914 -0.041 0.000 2.287 17 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 17 V C 2.198 178.136 176.094 -0.261 0.000 1.053 17 V CA 2.406 64.614 62.300 -0.154 0.000 1.027 17 V CB -1.169 30.627 31.823 -0.045 0.000 0.646 17 V HN 0.658 nan 8.190 nan 0.000 0.447 18 N N 0.332 118.940 118.700 -0.153 0.000 2.166 18 N HA -0.150 4.589 4.740 -0.002 0.000 0.186 18 N C 1.532 176.955 175.510 -0.145 0.000 1.019 18 N CA 1.265 54.226 53.050 -0.148 0.000 0.856 18 N CB -0.148 38.285 38.487 -0.090 0.000 0.993 18 N HN 0.492 nan 8.380 nan 0.000 0.426 19 N N 0.834 119.464 118.700 -0.117 0.000 2.416 19 N HA -0.078 4.661 4.740 -0.002 0.000 0.177 19 N C 0.316 175.754 175.510 -0.120 0.000 1.036 19 N CA 0.355 53.347 53.050 -0.098 0.000 0.901 19 N CB -0.087 38.363 38.487 -0.061 0.000 0.976 19 N HN 0.258 nan 8.380 nan 0.000 0.444 20 Q N 2.538 122.242 119.800 -0.160 0.000 2.244 20 Q HA 0.154 4.493 4.340 -0.002 0.000 0.278 20 Q C -2.580 173.296 176.000 -0.206 0.000 1.093 20 Q CA -1.375 54.333 55.803 -0.158 0.000 0.916 20 Q CB 0.679 29.317 28.738 -0.166 0.000 1.159 20 Q HN 0.019 nan 8.270 nan 0.000 0.384 21 P HA 0.006 nan 4.420 nan 0.000 0.267 21 P C -1.135 176.057 177.300 -0.179 0.000 1.205 21 P CA -0.099 62.909 63.100 -0.153 0.000 0.765 21 P CB 0.820 32.466 31.700 -0.090 0.000 0.828 22 V N 4.096 123.827 119.914 -0.304 0.000 2.481 22 V HA 0.261 4.380 4.120 -0.002 0.000 0.286 22 V C 0.555 176.473 176.094 -0.294 0.000 1.042 22 V CA 0.002 62.058 62.300 -0.406 0.000 0.928 22 V CB 1.488 32.733 31.823 -0.963 0.000 0.986 22 V HN 0.455 nan 8.190 nan 0.000 0.462 23 T N 3.365 117.813 114.554 -0.176 0.000 2.743 23 T HA 0.192 4.541 4.350 -0.002 0.000 0.292 23 T C -0.344 174.224 174.700 -0.220 0.000 0.972 23 T CA -0.180 61.858 62.100 -0.104 0.000 0.967 23 T CB 0.452 69.345 68.868 0.042 0.000 0.926 23 T HN 0.702 nan 8.240 nan 0.000 0.459 24 D N 4.448 124.748 120.400 -0.166 0.000 2.441 24 D HA 0.160 4.798 4.640 -0.002 0.000 0.221 24 D C 1.150 177.343 176.300 -0.178 0.000 1.156 24 D CA -0.674 53.354 54.000 0.047 0.000 0.896 24 D CB 0.875 41.797 40.800 0.202 0.000 1.028 24 D HN 0.415 nan 8.370 nan 0.000 0.509 25 M N 2.149 121.515 119.600 -0.391 0.000 2.686 25 M HA 0.158 4.637 4.480 -0.002 0.000 0.246 25 M C -0.237 175.860 176.300 -0.337 0.000 1.096 25 M CA 0.505 55.345 55.300 -0.766 0.000 1.076 25 M CB -0.403 31.205 32.600 -1.654 0.000 1.504 25 M HN 0.227 nan 8.290 nan 0.000 0.524 26 H N -0.169 118.763 119.070 -0.231 0.000 3.235 26 H HA 0.589 5.144 4.556 -0.002 0.000 0.324 26 H C -1.270 174.035 175.328 -0.039 0.000 1.059 26 H CA -0.290 55.647 56.048 -0.185 0.000 1.497 26 H CB 0.882 30.418 29.762 -0.376 0.000 1.986 26 H HN 0.360 nan 8.280 nan 0.000 0.444 27 T N 1.203 115.375 114.554 -0.637 0.000 2.787 27 T HA 0.320 4.669 4.350 -0.002 0.000 0.297 27 T C -0.582 173.686 174.700 -0.720 0.000 1.221 27 T CA -0.847 60.932 62.100 -0.535 0.000 1.006 27 T CB 1.625 70.364 68.868 -0.214 0.000 1.328 27 T HN 0.690 nan 8.240 nan 0.000 0.509 28 H N 0.545 119.432 119.070 -0.306 0.000 2.467 28 H HA 0.436 4.991 4.556 -0.002 0.000 0.275 28 H C -0.248 174.849 175.328 -0.384 0.000 1.131 28 H CA -0.164 55.708 56.048 -0.294 0.000 0.989 28 H CB 0.140 29.844 29.762 -0.096 0.000 1.696 28 H HN 0.317 nan 8.280 nan 0.000 0.574 29 L N 0.187 121.197 121.223 -0.355 0.000 2.358 29 L HA 0.453 4.792 4.340 -0.002 0.000 0.268 29 L C -0.547 175.968 176.870 -0.592 0.000 1.032 29 L CA -0.726 53.974 54.840 -0.232 0.000 0.805 29 L CB 1.123 43.203 42.059 0.035 0.000 1.253 29 L HN -0.061 nan 8.230 nan 0.000 0.452 30 F N -1.082 118.791 119.950 -0.128 0.000 2.599 30 F HA 0.296 4.822 4.527 -0.002 0.000 0.311 30 F C 0.443 175.695 175.800 -0.912 0.000 1.076 30 F CA -0.713 57.019 58.000 -0.446 0.000 0.937 30 F CB 1.974 40.759 39.000 -0.357 0.000 1.282 30 F HN 0.280 nan 8.300 nan 0.000 0.460 31 S N 3.755 118.752 115.700 -1.173 0.000 2.552 31 S HA 0.068 4.537 4.470 -0.002 0.000 0.289 31 S C -1.156 173.138 174.600 -0.511 0.000 1.304 31 S CA -1.038 56.291 58.200 -1.452 0.000 1.063 31 S CB 0.650 63.456 63.200 -0.656 0.000 0.848 31 S HN 0.475 nan 8.310 nan 0.000 0.499 32 P HA -0.199 nan 4.420 nan 0.000 0.217 32 P C 0.993 178.276 177.300 -0.029 0.000 1.148 32 P CA 1.338 64.365 63.100 -0.122 0.000 0.828 32 P CB -0.299 31.345 31.700 -0.093 0.000 0.783 33 N N -0.420 118.273 118.700 -0.012 0.000 2.520 33 N HA -0.147 4.592 4.740 -0.002 0.000 0.185 33 N C 1.342 176.829 175.510 -0.040 0.000 1.068 33 N CA 0.736 53.774 53.050 -0.020 0.000 0.911 33 N CB -1.348 37.116 38.487 -0.039 0.000 0.961 33 N HN 0.122 nan 8.380 nan 0.000 0.446 34 F N 0.863 120.693 119.950 -0.200 0.000 2.661 34 F HA 0.221 4.747 4.527 -0.002 0.000 0.298 34 F C 1.994 177.683 175.800 -0.184 0.000 1.137 34 F CA 0.736 58.600 58.000 -0.228 0.000 1.454 34 F CB -0.373 38.472 39.000 -0.259 0.000 1.103 34 F HN 0.367 nan 8.300 nan 0.000 0.577 35 G N -0.072 108.743 108.800 0.025 0.000 2.500 35 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.209 35 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.209 35 G C 0.582 175.512 174.900 0.049 0.000 1.283 35 G CA -0.239 44.865 45.100 0.007 0.000 0.960 35 G HN 0.121 nan 8.290 nan 0.000 0.528 36 E N -0.354 119.873 120.200 0.045 0.000 2.472 36 E HA -0.040 4.309 4.350 -0.002 0.000 0.200 36 E C 2.284 178.925 176.600 0.068 0.000 1.046 36 E CA 0.753 57.200 56.400 0.079 0.000 0.871 36 E CB 0.204 29.934 29.700 0.050 0.000 0.806 36 E HN 0.476 nan 8.360 nan 0.000 0.533 37 I N 1.314 121.882 120.570 -0.004 0.000 2.567 37 I HA -0.164 4.005 4.170 -0.002 0.000 0.257 37 I C 0.765 176.956 176.117 0.123 0.000 1.184 37 I CA 0.236 61.497 61.300 -0.065 0.000 1.451 37 I CB 0.236 37.995 38.000 -0.402 0.000 1.089 37 I HN 0.011 nan 8.210 nan 0.000 0.441 38 L N 2.847 124.183 121.223 0.189 0.000 2.325 38 L HA 0.303 4.642 4.340 -0.002 0.000 0.284 38 L C -0.599 176.469 176.870 0.329 0.000 1.089 38 L CA 0.151 55.172 54.840 0.302 0.000 0.836 38 L CB 0.331 42.514 42.059 0.206 0.000 1.184 38 L HN -0.018 nan 8.230 nan 0.000 0.444 39 L N 6.802 128.204 121.223 0.299 0.000 2.326 39 L HA 0.512 4.851 4.340 -0.002 0.000 0.278 39 L C -0.438 176.635 176.870 0.339 0.000 1.092 39 L CA -0.391 54.600 54.840 0.251 0.000 0.810 39 L CB 0.698 42.853 42.059 0.159 0.000 1.153 39 L HN 0.749 nan 8.230 nan 0.000 0.439 40 W N 2.976 124.284 121.300 0.013 0.000 3.066 40 W HA 0.557 5.216 4.660 -0.002 0.000 0.330 40 W C -1.582 174.865 176.519 -0.120 0.000 1.253 40 W CA -1.175 56.160 57.345 -0.017 0.000 1.187 40 W CB 0.861 30.355 29.460 0.057 0.000 1.434 40 W HN 0.693 nan 8.180 nan 0.000 0.572 41 D N -0.745 119.546 120.400 -0.181 0.000 10.506 41 D HA -0.244 4.395 4.640 -0.002 0.000 0.337 41 D C -0.387 175.382 176.300 -0.885 0.000 3.149 41 D CA 0.224 53.632 54.000 -0.987 0.000 2.666 41 D CB -0.806 39.379 40.800 -1.025 0.000 1.274 41 D HN 0.429 nan 8.370 nan 0.000 0.953 42 I N 0.556 120.370 120.570 -1.261 0.000 2.264 42 I HA -0.164 4.005 4.170 -0.002 0.000 0.248 42 I C 1.592 177.539 176.117 -0.283 0.000 1.111 42 I CA 1.898 62.886 61.300 -0.521 0.000 1.382 42 I CB -0.509 37.336 38.000 -0.257 0.000 1.060 42 I HN 0.451 nan 8.210 nan 0.000 0.418 43 D N 0.317 120.547 120.400 -0.284 0.000 2.144 43 D HA -0.158 4.481 4.640 -0.002 0.000 0.200 43 D C 2.016 178.265 176.300 -0.086 0.000 0.978 43 D CA 0.989 54.900 54.000 -0.150 0.000 0.833 43 D CB -0.133 40.579 40.800 -0.148 0.000 0.961 43 D HN 0.430 nan 8.370 nan 0.000 0.470 44 E N 0.731 120.849 120.200 -0.137 0.000 2.072 44 E HA -0.057 4.292 4.350 -0.002 0.000 0.191 44 E C 2.576 179.181 176.600 0.008 0.000 0.985 44 E CA 0.135 56.506 56.400 -0.048 0.000 0.801 44 E CB -0.332 29.320 29.700 -0.080 0.000 0.750 44 E HN 0.345 nan 8.360 nan 0.000 0.452 45 L N 0.463 121.657 121.223 -0.048 0.000 2.012 45 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 45 L C 2.587 179.528 176.870 0.118 0.000 1.073 45 L CA 0.997 55.837 54.840 -0.000 0.000 0.748 45 L CB -0.453 41.587 42.059 -0.031 0.000 0.891 45 L HN 0.115 nan 8.230 nan 0.000 0.431 46 L N -0.601 120.684 121.223 0.103 0.000 2.201 46 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 46 L C 2.210 179.235 176.870 0.258 0.000 1.105 46 L CA 1.574 56.530 54.840 0.193 0.000 0.775 46 L CB -0.684 41.457 42.059 0.137 0.000 0.913 46 L HN 0.446 nan 8.230 nan 0.000 0.440 47 T N -4.474 110.221 114.554 0.235 0.000 3.163 47 T HA -0.005 4.344 4.350 -0.002 0.000 0.252 47 T C 0.402 175.321 174.700 0.364 0.000 1.056 47 T CA -0.430 61.854 62.100 0.307 0.000 0.947 47 T CB -0.459 68.567 68.868 0.263 0.000 1.016 47 T HN 0.064 nan 8.240 nan 0.000 0.554 48 Y N 4.289 124.687 120.300 0.163 0.000 2.805 48 Y HA 0.064 4.613 4.550 -0.002 0.000 0.337 48 Y C 1.568 177.583 175.900 0.192 0.000 1.252 48 Y CA -0.720 57.445 58.100 0.108 0.000 1.515 48 Y CB 0.400 38.862 38.460 0.003 0.000 1.305 48 Y HN 0.524 nan 8.280 nan 0.000 0.600 49 H N 2.776 121.926 119.070 0.134 0.000 2.489 49 H HA -0.189 4.365 4.556 -0.002 0.000 0.295 49 H C 1.065 176.421 175.328 0.047 0.000 1.082 49 H CA 2.107 58.223 56.048 0.114 0.000 1.295 49 H CB -0.723 29.134 29.762 0.158 0.000 1.380 49 H HN 0.684 nan 8.280 nan 0.000 0.548 50 Y N 0.905 120.743 120.300 -0.769 0.000 2.181 50 Y HA -0.099 4.450 4.550 -0.002 0.000 0.288 50 Y C 2.395 178.244 175.900 -0.084 0.000 1.146 50 Y CA 1.209 59.065 58.100 -0.407 0.000 1.164 50 Y CB -0.357 37.765 38.460 -0.564 0.000 0.982 50 Y HN 0.268 nan 8.280 nan 0.000 0.515 51 L N -1.615 119.702 121.223 0.157 0.000 2.313 51 L HA -0.104 4.235 4.340 -0.002 0.000 0.214 51 L C 2.104 179.023 176.870 0.082 0.000 1.119 51 L CA 0.239 55.181 54.840 0.170 0.000 0.809 51 L CB -0.530 41.686 42.059 0.262 0.000 0.933 51 L HN 0.039 nan 8.230 nan 0.000 0.449 52 V N 0.274 120.221 119.914 0.056 0.000 2.358 52 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 52 V C 2.781 178.774 176.094 -0.168 0.000 1.047 52 V CA 1.741 63.949 62.300 -0.153 0.000 1.035 52 V CB -0.704 31.074 31.823 -0.076 0.000 0.658 52 V HN 0.456 nan 8.190 nan 0.000 0.452 53 A N -0.228 122.580 122.820 -0.020 0.000 1.877 53 A HA -0.246 4.072 4.320 -0.002 0.000 0.216 53 A C 2.183 179.737 177.584 -0.051 0.000 1.186 53 A CA 1.947 53.969 52.037 -0.025 0.000 0.620 53 A CB -0.485 18.547 19.000 0.052 0.000 0.822 53 A HN 0.603 nan 8.150 nan 0.000 0.443 54 E N -0.805 119.391 120.200 -0.008 0.000 2.077 54 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 54 E C 1.936 178.553 176.600 0.029 0.000 0.989 54 E CA 1.139 57.543 56.400 0.007 0.000 0.800 54 E CB -0.277 29.457 29.700 0.057 0.000 0.746 54 E HN 0.358 nan 8.360 nan 0.000 0.452 55 V N 1.010 120.931 119.914 0.011 0.000 2.515 55 V HA -0.206 3.913 4.120 -0.002 0.000 0.250 55 V C 1.863 177.939 176.094 -0.029 0.000 1.058 55 V CA 1.243 63.562 62.300 0.033 0.000 1.064 55 V CB -0.152 31.652 31.823 -0.032 0.000 0.675 55 V HN 0.317 nan 8.190 nan 0.000 0.461 56 M N -0.727 118.787 119.600 -0.143 0.000 2.549 56 M HA -0.013 4.466 4.480 -0.002 0.000 0.260 56 M C 2.014 178.251 176.300 -0.106 0.000 1.076 56 M CA 1.248 56.457 55.300 -0.152 0.000 1.090 56 M CB -1.131 31.345 32.600 -0.207 0.000 1.418 56 M HN 0.343 nan 8.290 nan 0.000 0.486 57 R N -2.161 118.259 120.500 -0.133 0.000 2.240 57 R HA -0.075 4.264 4.340 -0.002 0.000 0.203 57 R C 1.481 177.594 176.300 -0.311 0.000 1.011 57 R CA 0.829 56.769 56.100 -0.266 0.000 1.007 57 R CB 0.140 30.200 30.300 -0.400 0.000 0.911 57 R HN 0.438 nan 8.270 nan 0.000 0.468 58 W N -0.606 120.656 121.300 -0.064 0.000 3.033 58 W HA 0.130 4.789 4.660 -0.002 0.000 0.250 58 W C 1.130 177.624 176.519 -0.041 0.000 1.105 58 W CA -0.309 57.006 57.345 -0.051 0.000 1.655 58 W CB -0.066 29.364 29.460 -0.050 0.000 1.001 58 W HN -0.227 nan 8.180 nan 0.000 0.653 59 T N 1.039 115.717 114.554 0.207 0.000 2.900 59 T HA -0.031 4.318 4.350 -0.002 0.000 0.307 59 T C 0.723 175.465 174.700 0.069 0.000 1.065 59 T CA 0.214 62.381 62.100 0.112 0.000 1.105 59 T CB 0.691 69.600 68.868 0.069 0.000 0.979 59 T HN -0.025 nan 8.240 nan 0.000 0.544 60 D N 2.068 122.505 120.400 0.062 0.000 2.348 60 D HA 0.079 4.718 4.640 -0.002 0.000 0.211 60 D C 0.541 176.864 176.300 0.039 0.000 0.998 60 D CA 0.270 54.297 54.000 0.045 0.000 0.873 60 D CB 0.132 40.959 40.800 0.044 0.000 0.925 60 D HN 0.293 nan 8.370 nan 0.000 0.524 61 V N 2.564 122.506 119.914 0.046 0.000 2.529 61 V HA -0.008 4.111 4.120 -0.002 0.000 0.292 61 V C 1.068 177.183 176.094 0.035 0.000 1.028 61 V CA -0.384 61.949 62.300 0.055 0.000 1.074 61 V CB 0.864 32.742 31.823 0.091 0.000 0.958 61 V HN 0.155 nan 8.190 nan 0.000 0.481 62 S N 4.864 120.589 115.700 0.042 0.000 2.584 62 S HA 0.173 4.642 4.470 -0.002 0.000 0.270 62 S C 1.022 175.638 174.600 0.026 0.000 1.346 62 S CA -0.333 57.887 58.200 0.033 0.000 1.018 62 S CB 0.755 63.985 63.200 0.050 0.000 0.899 62 S HN 0.622 nan 8.310 nan 0.000 0.542 63 I N 1.115 121.685 120.570 -0.001 0.000 2.286 63 I HA -0.080 4.089 4.170 -0.002 0.000 0.248 63 I C 1.985 178.132 176.117 0.049 0.000 1.115 63 I CA 1.650 62.911 61.300 -0.066 0.000 1.392 63 I CB -0.798 37.177 38.000 -0.042 0.000 1.065 63 I HN 0.793 nan 8.210 nan 0.000 0.418 64 E N 0.936 121.222 120.200 0.142 0.000 2.047 64 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 64 E C 2.303 179.008 176.600 0.176 0.000 0.987 64 E CA 1.591 58.117 56.400 0.210 0.000 0.799 64 E CB -0.785 29.007 29.700 0.153 0.000 0.752 64 E HN 0.567 nan 8.360 nan 0.000 0.449 65 A N 0.295 123.186 122.820 0.119 0.000 1.940 65 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 65 A C 2.123 179.761 177.584 0.090 0.000 1.176 65 A CA 1.391 53.484 52.037 0.094 0.000 0.631 65 A CB -0.833 18.213 19.000 0.077 0.000 0.814 65 A HN 0.334 nan 8.150 nan 0.000 0.446 66 F N -0.927 118.978 119.950 -0.076 0.000 2.102 66 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 66 F C 2.010 177.767 175.800 -0.072 0.000 1.105 66 F CA 1.680 59.582 58.000 -0.164 0.000 1.239 66 F CB -0.473 38.289 39.000 -0.395 0.000 0.991 66 F HN 0.409 nan 8.300 nan 0.000 0.474 67 W N -0.182 121.183 121.300 0.108 0.000 2.465 67 W HA -0.015 4.644 4.660 -0.002 0.000 0.268 67 W C 2.357 178.838 176.519 -0.064 0.000 1.242 67 W CA 0.532 57.882 57.345 0.008 0.000 1.248 67 W CB -0.364 29.160 29.460 0.107 0.000 1.118 67 W HN 0.094 nan 8.180 nan 0.000 0.587 68 A N -0.333 122.586 122.820 0.164 0.000 2.123 68 A HA 0.070 4.388 4.320 -0.002 0.000 0.214 68 A C 1.143 178.731 177.584 0.007 0.000 1.152 68 A CA 0.303 52.391 52.037 0.085 0.000 0.728 68 A CB -0.425 18.622 19.000 0.078 0.000 0.814 68 A HN 0.081 nan 8.150 nan 0.000 0.464 69 M N 0.976 120.532 119.600 -0.073 0.000 2.226 69 M HA 0.182 4.661 4.480 -0.002 0.000 0.324 69 M C 0.918 177.151 176.300 -0.112 0.000 1.112 69 M CA -0.182 55.048 55.300 -0.117 0.000 1.176 69 M CB 0.789 33.260 32.600 -0.216 0.000 1.430 69 M HN 0.402 nan 8.290 nan 0.000 0.462 70 S N 0.621 116.271 115.700 -0.082 0.000 2.614 70 S HA 0.167 4.636 4.470 -0.002 0.000 0.265 70 S C 0.729 175.279 174.600 -0.083 0.000 1.303 70 S CA -0.739 57.424 58.200 -0.061 0.000 1.000 70 S CB 1.219 64.394 63.200 -0.042 0.000 0.935 70 S HN 0.723 nan 8.310 nan 0.000 0.551 71 K N 1.277 121.644 120.400 -0.055 0.000 2.044 71 K HA -0.175 4.143 4.320 -0.002 0.000 0.210 71 K C 2.341 178.910 176.600 -0.050 0.000 1.049 71 K CA 2.030 58.289 56.287 -0.046 0.000 0.927 71 K CB -0.498 31.980 32.500 -0.036 0.000 0.713 71 K HN 0.756 nan 8.250 nan 0.000 0.443 72 R N 0.516 120.985 120.500 -0.052 0.000 2.081 72 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 72 R C 1.910 178.190 176.300 -0.034 0.000 1.131 72 R CA 1.994 58.065 56.100 -0.047 0.000 0.960 72 R CB -0.207 30.065 30.300 -0.047 0.000 0.856 72 R HN 0.364 nan 8.270 nan 0.000 0.436 73 E N 0.240 120.415 120.200 -0.042 0.000 2.077 73 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 73 E C 2.236 178.822 176.600 -0.024 0.000 0.989 73 E CA 1.434 57.816 56.400 -0.030 0.000 0.800 73 E CB -0.028 29.645 29.700 -0.045 0.000 0.746 73 E HN 0.529 nan 8.360 nan 0.000 0.452 74 Q N 0.418 120.157 119.800 -0.101 0.000 2.050 74 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 74 Q C 2.287 178.369 176.000 0.136 0.000 0.980 74 Q CA 1.417 57.158 55.803 -0.103 0.000 0.840 74 Q CB -0.215 28.296 28.738 -0.379 0.000 0.898 74 Q HN 0.240 nan 8.270 nan 0.000 0.424 75 A N 1.418 124.289 122.820 0.084 0.000 1.933 75 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 75 A C 1.610 179.279 177.584 0.142 0.000 1.175 75 A CA 1.712 53.818 52.037 0.114 0.000 0.628 75 A CB -0.370 18.646 19.000 0.027 0.000 0.814 75 A HN 0.247 nan 8.150 nan 0.000 0.444 76 D N -0.394 120.064 120.400 0.098 0.000 2.117 76 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 76 D C 1.873 178.296 176.300 0.205 0.000 0.982 76 D CA 1.248 55.324 54.000 0.127 0.000 0.828 76 D CB -0.416 40.425 40.800 0.068 0.000 0.967 76 D HN 0.355 nan 8.370 nan 0.000 0.464 77 L N 1.090 122.422 121.223 0.183 0.000 1.989 77 L HA -0.127 4.212 4.340 -0.002 0.000 0.211 77 L C 2.234 179.244 176.870 0.233 0.000 1.071 77 L CA 1.408 56.367 54.840 0.197 0.000 0.749 77 L CB -0.567 41.627 42.059 0.224 0.000 0.890 77 L HN -0.026 nan 8.230 nan 0.000 0.431 78 I N -1.612 119.130 120.570 0.286 0.000 2.208 78 I HA -0.358 3.811 4.170 -0.002 0.000 0.245 78 I C 2.405 178.764 176.117 0.403 0.000 1.097 78 I CA 1.763 63.250 61.300 0.311 0.000 1.363 78 I CB -0.607 37.596 38.000 0.338 0.000 1.051 78 I HN 0.591 nan 8.210 nan 0.000 0.413 79 W N 2.196 123.597 121.300 0.168 0.000 2.335 79 W HA -0.290 4.369 4.660 -0.002 0.000 0.311 79 W C 2.427 179.070 176.519 0.207 0.000 1.213 79 W CA 2.142 59.551 57.345 0.108 0.000 1.274 79 W CB -0.099 29.322 29.460 -0.066 0.000 1.148 79 W HN 0.160 nan 8.180 nan 0.000 0.498 80 E N 0.674 121.005 120.200 0.219 0.000 2.047 80 E HA -0.219 4.130 4.350 -0.002 0.000 0.191 80 E C 2.012 178.603 176.600 -0.015 0.000 0.987 80 E CA 1.945 58.386 56.400 0.069 0.000 0.799 80 E CB -0.529 29.240 29.700 0.116 0.000 0.752 80 E HN 0.175 nan 8.360 nan 0.000 0.449 81 E N -0.142 120.077 120.200 0.032 0.000 2.072 81 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 81 E C 2.084 178.591 176.600 -0.156 0.000 0.985 81 E CA 0.977 57.347 56.400 -0.051 0.000 0.801 81 E CB 0.006 29.732 29.700 0.043 0.000 0.750 81 E HN 0.383 nan 8.360 nan 0.000 0.452 82 L N -1.293 119.903 121.223 -0.045 0.000 2.590 82 L HA 0.169 4.508 4.340 -0.002 0.000 0.227 82 L C 1.606 178.203 176.870 -0.455 0.000 1.099 82 L CA 0.085 54.803 54.840 -0.203 0.000 0.872 82 L CB 0.081 42.061 42.059 -0.132 0.000 1.088 82 L HN -0.003 nan 8.230 nan 0.000 0.479 83 F N -1.118 118.612 119.950 -0.367 0.000 2.592 83 F HA 0.173 4.698 4.527 -0.002 0.000 0.280 83 F C 1.998 177.501 175.800 -0.494 0.000 1.083 83 F CA 0.031 57.708 58.000 -0.539 0.000 1.365 83 F CB 0.423 38.774 39.000 -1.082 0.000 1.100 83 F HN -0.169 nan 8.300 nan 0.000 0.633 84 I N 0.203 120.615 120.570 -0.264 0.000 2.729 84 I HA -0.016 4.153 4.170 -0.002 0.000 0.256 84 I C 1.795 177.802 176.117 -0.183 0.000 1.115 84 I CA 1.062 62.240 61.300 -0.203 0.000 1.446 84 I CB -1.128 36.784 38.000 -0.147 0.000 1.176 84 I HN 0.039 nan 8.210 nan 0.000 0.446 85 K N 0.723 120.994 120.400 -0.215 0.000 2.288 85 K HA -0.019 4.300 4.320 -0.002 0.000 0.201 85 K C 0.080 176.468 176.600 -0.354 0.000 1.048 85 K CA 0.649 56.778 56.287 -0.263 0.000 0.956 85 K CB 0.200 32.524 32.500 -0.293 0.000 0.746 85 K HN 0.187 nan 8.250 nan 0.000 0.461 86 R N -0.841 119.435 120.500 -0.373 0.000 2.739 86 R HA 0.245 4.583 4.340 -0.002 0.000 0.271 86 R C -1.136 174.998 176.300 -0.277 0.000 1.010 86 R CA -0.502 55.381 56.100 -0.362 0.000 0.897 86 R CB 1.808 31.795 30.300 -0.521 0.000 1.236 86 R HN -0.167 nan 8.270 nan 0.000 0.466 87 S N 3.298 118.875 115.700 -0.205 0.000 2.549 87 S HA 0.191 4.660 4.470 -0.002 0.000 0.279 87 S C -1.970 172.481 174.600 -0.248 0.000 1.321 87 S CA -0.676 57.412 58.200 -0.187 0.000 1.054 87 S CB 0.604 63.732 63.200 -0.120 0.000 0.899 87 S HN 0.427 nan 8.310 nan 0.000 0.497 88 P HA 0.091 nan 4.420 nan 0.000 0.230 88 P C 0.748 177.882 177.300 -0.277 0.000 1.791 88 P CA -0.138 62.655 63.100 -0.511 0.000 1.020 88 P CB -0.385 30.820 31.700 -0.825 0.000 1.977 89 V N -0.329 119.477 119.914 -0.180 0.000 3.235 89 V HA 0.021 4.140 4.120 -0.002 0.000 0.259 89 V C 1.160 177.209 176.094 -0.076 0.000 1.133 89 V CA 0.488 62.726 62.300 -0.104 0.000 1.128 89 V CB -1.188 30.595 31.823 -0.067 0.000 0.757 89 V HN 0.383 nan 8.190 nan 0.000 0.469 90 S N 0.659 116.311 115.700 -0.079 0.000 2.576 90 S HA 0.077 4.546 4.470 -0.002 0.000 0.272 90 S C 1.116 175.712 174.600 -0.005 0.000 1.352 90 S CA 0.653 58.839 58.200 -0.024 0.000 1.021 90 S CB 1.228 64.424 63.200 -0.006 0.000 0.887 90 S HN 0.539 nan 8.310 nan 0.000 0.542 91 E N 2.458 122.690 120.200 0.054 0.000 2.070 91 E HA -0.158 4.191 4.350 -0.002 0.000 0.197 91 E C 2.063 178.720 176.600 0.095 0.000 1.004 91 E CA 2.098 58.558 56.400 0.100 0.000 0.805 91 E CB -0.988 28.821 29.700 0.181 0.000 0.744 91 E HN 0.833 nan 8.360 nan 0.000 0.451 92 A N -0.222 122.685 122.820 0.146 0.000 1.902 92 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 92 A C 2.618 180.213 177.584 0.018 0.000 1.181 92 A CA 1.526 53.654 52.037 0.150 0.000 0.623 92 A CB -1.002 18.191 19.000 0.320 0.000 0.818 92 A HN 0.512 nan 8.150 nan 0.000 0.443 93 C N -1.152 118.141 119.300 -0.012 0.000 2.446 93 C HA -0.021 4.438 4.460 -0.002 0.000 0.277 93 C C 2.808 177.787 174.990 -0.019 0.000 1.275 93 C CA 1.039 60.006 59.018 -0.085 0.000 1.727 93 C CB -1.173 26.273 27.740 -0.489 0.000 2.010 93 C HN 0.714 nan 8.230 nan 0.000 0.486 94 R N 1.113 121.574 120.500 -0.065 0.000 2.105 94 R HA -0.108 4.231 4.340 -0.002 0.000 0.239 94 R C 2.207 178.488 176.300 -0.031 0.000 1.135 94 R CA 1.965 58.051 56.100 -0.023 0.000 0.967 94 R CB -0.701 29.576 30.300 -0.039 0.000 0.861 94 R HN 0.555 nan 8.270 nan 0.000 0.442 95 G N 0.345 108.965 108.800 -0.300 0.000 2.418 95 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 95 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 95 G C 1.442 175.998 174.900 -0.573 0.000 1.158 95 G CA 0.822 45.254 45.100 -1.113 0.000 0.771 95 G HN 0.224 nan 8.290 nan 0.000 0.545 96 V N 1.087 120.876 119.914 -0.208 0.000 2.343 96 V HA -0.154 3.964 4.120 -0.002 0.000 0.247 96 V C 2.922 179.045 176.094 0.048 0.000 1.051 96 V CA 1.547 63.865 62.300 0.030 0.000 1.036 96 V CB -0.432 31.542 31.823 0.252 0.000 0.654 96 V HN 0.361 nan 8.190 nan 0.000 0.451 97 L N -0.528 120.758 121.223 0.106 0.000 2.056 97 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 97 L C 2.628 179.501 176.870 0.005 0.000 1.078 97 L CA 1.935 56.823 54.840 0.079 0.000 0.749 97 L CB -1.211 40.923 42.059 0.125 0.000 0.901 97 L HN 0.316 nan 8.230 nan 0.000 0.433 98 T N -0.815 113.741 114.554 0.004 0.000 2.759 98 T HA -0.197 4.152 4.350 -0.002 0.000 0.269 98 T C 2.067 176.755 174.700 -0.020 0.000 1.042 98 T CA 1.527 63.617 62.100 -0.018 0.000 1.140 98 T CB -0.365 68.524 68.868 0.035 0.000 0.864 98 T HN 0.392 nan 8.240 nan 0.000 0.455 99 C N 0.832 120.137 119.300 0.010 0.000 2.453 99 C HA 0.071 4.530 4.460 -0.002 0.000 0.277 99 C C 2.687 177.659 174.990 -0.030 0.000 1.262 99 C CA 0.235 59.273 59.018 0.034 0.000 1.718 99 C CB -1.388 26.401 27.740 0.081 0.000 2.031 99 C HN 0.517 nan 8.230 nan 0.000 0.480 100 L N 0.498 121.671 121.223 -0.084 0.000 1.990 100 L HA -0.280 4.059 4.340 -0.002 0.000 0.213 100 L C 2.822 179.585 176.870 -0.179 0.000 1.072 100 L CA 2.031 56.747 54.840 -0.206 0.000 0.755 100 L CB -0.873 40.973 42.059 -0.355 0.000 0.889 100 L HN 0.489 nan 8.230 nan 0.000 0.432 101 Q N -0.077 119.658 119.800 -0.108 0.000 2.084 101 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 101 Q C 2.136 178.107 176.000 -0.048 0.000 0.978 101 Q CA 1.785 57.549 55.803 -0.065 0.000 0.844 101 Q CB -0.292 28.426 28.738 -0.033 0.000 0.898 101 Q HN 0.534 nan 8.270 nan 0.000 0.426 102 G N 0.807 109.587 108.800 -0.034 0.000 2.448 102 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.219 102 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.219 102 G C 1.240 176.123 174.900 -0.027 0.000 1.127 102 G CA 0.501 45.601 45.100 -0.000 0.000 0.766 102 G HN 0.341 nan 8.290 nan 0.000 0.552 103 L N 0.126 121.287 121.223 -0.103 0.000 2.599 103 L HA 0.245 4.584 4.340 -0.002 0.000 0.230 103 L C 2.102 178.853 176.870 -0.197 0.000 1.141 103 L CA 0.495 55.213 54.840 -0.203 0.000 0.877 103 L CB 0.086 41.858 42.059 -0.478 0.000 1.009 103 L HN 0.397 nan 8.230 nan 0.000 0.447 104 G N -0.206 108.527 108.800 -0.111 0.000 2.194 104 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.236 104 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.236 104 G C 0.319 175.184 174.900 -0.058 0.000 0.987 104 G CA -0.219 44.850 45.100 -0.051 0.000 0.635 104 G HN 0.187 nan 8.290 nan 0.000 0.520 105 L N 0.388 121.528 121.223 -0.138 0.000 2.475 105 L HA 0.590 4.929 4.340 -0.002 0.000 0.253 105 L C 0.272 177.126 176.870 -0.026 0.000 1.198 105 L CA -0.343 54.450 54.840 -0.079 0.000 0.814 105 L CB 0.599 42.528 42.059 -0.216 0.000 1.134 105 L HN 0.174 nan 8.230 nan 0.000 0.478 106 D N -0.185 120.276 120.400 0.101 0.000 2.462 106 D HA 0.300 4.939 4.640 -0.002 0.000 0.245 106 D C -2.029 174.392 176.300 0.202 0.000 1.122 106 D CA -1.864 52.206 54.000 0.117 0.000 0.864 106 D CB 1.812 42.686 40.800 0.124 0.000 1.098 106 D HN 0.056 nan 8.370 nan 0.000 0.541 107 P HA -0.024 nan 4.420 nan 0.000 0.222 107 P C 0.992 178.438 177.300 0.243 0.000 1.147 107 P CA 0.711 63.927 63.100 0.193 0.000 0.790 107 P CB 0.281 32.044 31.700 0.106 0.000 0.780 108 A N -0.154 122.768 122.820 0.170 0.000 1.972 108 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 108 A C 2.209 179.884 177.584 0.152 0.000 1.169 108 A CA 2.345 54.464 52.037 0.136 0.000 0.635 108 A CB -1.826 17.231 19.000 0.094 0.000 0.810 108 A HN 0.351 nan 8.150 nan 0.000 0.446 109 T N -4.072 110.593 114.554 0.185 0.000 3.043 109 T HA 0.006 4.355 4.350 -0.002 0.000 0.263 109 T C 0.959 175.758 174.700 0.165 0.000 1.094 109 T CA 0.642 62.825 62.100 0.139 0.000 1.127 109 T CB -0.356 68.567 68.868 0.090 0.000 0.905 109 T HN 0.572 nan 8.240 nan 0.000 0.490 110 R N 1.064 121.760 120.500 0.327 0.000 3.758 110 R HA -0.127 4.212 4.340 -0.002 0.000 0.299 110 R C -0.786 175.613 176.300 0.165 0.000 1.182 110 R CA 0.818 57.209 56.100 0.487 0.000 0.809 110 R CB -2.175 28.366 30.300 0.401 0.000 1.249 110 R HN 0.456 nan 8.270 nan 0.000 0.497 111 D N 1.084 121.320 120.400 -0.273 0.000 2.522 111 D HA 0.057 4.696 4.640 -0.002 0.000 0.218 111 D C 1.084 176.708 176.300 -1.127 0.000 1.149 111 D CA -0.201 53.471 54.000 -0.547 0.000 0.981 111 D CB 0.633 41.180 40.800 -0.422 0.000 1.041 111 D HN 0.084 nan 8.370 nan 0.000 0.518 112 L N 3.394 124.120 121.223 -0.829 0.000 2.079 112 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 112 L C 1.996 178.574 176.870 -0.487 0.000 1.081 112 L CA 1.762 56.117 54.840 -0.808 0.000 0.752 112 L CB -0.184 41.326 42.059 -0.916 0.000 0.896 112 L HN 0.329 nan 8.230 nan 0.000 0.433 113 Q N -0.929 118.651 119.800 -0.366 0.000 2.124 113 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 113 Q C 2.365 178.258 176.000 -0.179 0.000 0.977 113 Q CA 1.745 57.422 55.803 -0.210 0.000 0.850 113 Q CB -0.658 27.988 28.738 -0.153 0.000 0.901 113 Q HN 0.483 nan 8.270 nan 0.000 0.429 114 V N 0.481 120.228 119.914 -0.279 0.000 2.453 114 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 114 V C 1.953 178.025 176.094 -0.036 0.000 1.048 114 V CA 1.355 63.551 62.300 -0.173 0.000 1.049 114 V CB -0.696 31.002 31.823 -0.208 0.000 0.672 114 V HN 0.225 nan 8.190 nan 0.000 0.457 115 Y N 0.838 121.117 120.300 -0.035 0.000 2.181 115 Y HA -0.156 4.393 4.550 -0.002 0.000 0.288 115 Y C 2.607 178.616 175.900 0.182 0.000 1.146 115 Y CA 0.922 59.036 58.100 0.023 0.000 1.164 115 Y CB -0.957 37.484 38.460 -0.033 0.000 0.982 115 Y HN 0.173 nan 8.280 nan 0.000 0.515 116 R N 0.350 121.008 120.500 0.262 0.000 2.127 116 R HA -0.163 4.176 4.340 -0.002 0.000 0.238 116 R C 1.996 178.446 176.300 0.251 0.000 1.134 116 R CA 1.509 57.774 56.100 0.275 0.000 0.975 116 R CB -0.279 30.061 30.300 0.067 0.000 0.865 116 R HN 0.525 nan 8.270 nan 0.000 0.447 117 E N -0.373 119.912 120.200 0.142 0.000 2.110 117 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 117 E C 1.608 178.256 176.600 0.081 0.000 0.988 117 E CA 1.122 57.574 56.400 0.086 0.000 0.804 117 E CB -0.218 29.506 29.700 0.040 0.000 0.745 117 E HN 0.421 nan 8.360 nan 0.000 0.458 118 Y N 0.478 120.728 120.300 -0.084 0.000 2.193 118 Y HA -0.278 4.271 4.550 -0.002 0.000 0.285 118 Y C 1.625 177.359 175.900 -0.276 0.000 1.166 118 Y CA 1.641 59.583 58.100 -0.263 0.000 1.181 118 Y CB -0.112 38.037 38.460 -0.518 0.000 0.976 118 Y HN -0.056 nan 8.280 nan 0.000 0.520 119 F N -0.657 119.467 119.950 0.291 0.000 2.473 119 F HA 0.149 4.675 4.527 -0.002 0.000 0.294 119 F C 2.459 178.315 175.800 0.094 0.000 1.103 119 F CA 0.625 58.774 58.000 0.247 0.000 1.442 119 F CB -0.958 38.133 39.000 0.151 0.000 1.097 119 F HN 0.072 nan 8.300 nan 0.000 0.547 120 A N 0.404 123.337 122.820 0.189 0.000 2.125 120 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 120 A C 2.074 179.706 177.584 0.081 0.000 1.156 120 A CA 1.375 53.469 52.037 0.094 0.000 0.671 120 A CB -0.511 18.522 19.000 0.056 0.000 0.794 120 A HN 0.353 nan 8.150 nan 0.000 0.459 121 K N 0.363 120.795 120.400 0.054 0.000 2.025 121 K HA 0.049 4.368 4.320 -0.002 0.000 0.211 121 K C 0.332 176.978 176.600 0.076 0.000 1.029 121 K CA 0.376 56.673 56.287 0.017 0.000 0.948 121 K CB -0.304 32.149 32.500 -0.079 0.000 0.768 121 K HN 0.252 nan 8.250 nan 0.000 0.446 122 K N 1.734 122.172 120.400 0.064 0.000 2.604 122 K HA -0.108 4.211 4.320 -0.002 0.000 0.277 122 K C 0.406 177.135 176.600 0.216 0.000 0.966 122 K CA 0.842 57.185 56.287 0.095 0.000 0.991 122 K CB -0.043 32.491 32.500 0.056 0.000 0.865 122 K HN 0.430 nan 8.250 nan 0.000 0.511 123 T N -2.304 112.281 114.554 0.053 0.000 2.948 123 T HA 0.187 4.536 4.350 -0.002 0.000 0.285 123 T C 1.172 175.758 174.700 -0.189 0.000 1.019 123 T CA -0.851 61.283 62.100 0.057 0.000 1.013 123 T CB 1.677 70.549 68.868 0.008 0.000 1.117 123 T HN 0.376 nan 8.240 nan 0.000 0.533 124 S N 0.681 116.290 115.700 -0.152 0.000 2.359 124 S HA -0.135 4.333 4.470 -0.002 0.000 0.224 124 S C 1.926 176.302 174.600 -0.373 0.000 1.035 124 S CA 1.630 59.557 58.200 -0.454 0.000 1.018 124 S CB -0.566 62.560 63.200 -0.122 0.000 0.876 124 S HN 0.840 nan 8.310 nan 0.000 0.448 125 E N 1.390 121.483 120.200 -0.178 0.000 2.058 125 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 125 E C 2.089 178.613 176.600 -0.125 0.000 0.997 125 E CA 1.348 57.680 56.400 -0.113 0.000 0.801 125 E CB -0.284 29.380 29.700 -0.060 0.000 0.746 125 E HN 0.609 nan 8.360 nan 0.000 0.450 126 E N 0.016 120.129 120.200 -0.145 0.000 2.047 126 E HA -0.236 4.112 4.350 -0.002 0.000 0.191 126 E C 2.125 178.634 176.600 -0.152 0.000 0.987 126 E CA 1.163 57.489 56.400 -0.122 0.000 0.799 126 E CB -0.087 29.550 29.700 -0.105 0.000 0.752 126 E HN 0.086 nan 8.360 nan 0.000 0.449 127 Q N 0.911 120.533 119.800 -0.296 0.000 2.170 127 Q HA -0.118 4.221 4.340 -0.002 0.000 0.203 127 Q C 2.023 177.923 176.000 -0.167 0.000 0.976 127 Q CA 1.058 56.695 55.803 -0.276 0.000 0.858 127 Q CB -0.077 28.250 28.738 -0.685 0.000 0.907 127 Q HN 0.105 nan 8.270 nan 0.000 0.433 128 V N 0.935 120.736 119.914 -0.188 0.000 2.307 128 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 128 V C 1.699 177.786 176.094 -0.012 0.000 1.045 128 V CA 2.107 64.377 62.300 -0.050 0.000 1.024 128 V CB -0.601 31.232 31.823 0.017 0.000 0.651 128 V HN 0.405 nan 8.190 nan 0.000 0.449 129 D N -0.121 120.262 120.400 -0.028 0.000 2.104 129 D HA -0.146 4.493 4.640 -0.002 0.000 0.194 129 D C 2.261 178.557 176.300 -0.008 0.000 0.994 129 D CA 1.965 55.955 54.000 -0.016 0.000 0.830 129 D CB -0.447 40.339 40.800 -0.022 0.000 0.959 129 D HN 0.403 nan 8.370 nan 0.000 0.452 130 T N 0.877 115.429 114.554 -0.003 0.000 2.622 130 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 130 T C 2.310 177.036 174.700 0.042 0.000 1.047 130 T CA 1.159 63.277 62.100 0.030 0.000 1.159 130 T CB -0.497 68.412 68.868 0.068 0.000 0.863 130 T HN -0.042 nan 8.240 nan 0.000 0.422 131 V N 1.685 121.629 119.914 0.050 0.000 2.287 131 V HA -0.135 3.984 4.120 -0.002 0.000 0.248 131 V C 2.554 178.666 176.094 0.031 0.000 1.053 131 V CA 1.552 63.888 62.300 0.060 0.000 1.027 131 V CB -0.781 31.088 31.823 0.077 0.000 0.646 131 V HN 0.438 nan 8.190 nan 0.000 0.447 132 L N -0.093 121.134 121.223 0.007 0.000 2.127 132 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 132 L C 2.685 179.533 176.870 -0.036 0.000 1.089 132 L CA 1.593 56.415 54.840 -0.030 0.000 0.757 132 L CB -0.607 41.418 42.059 -0.056 0.000 0.899 132 L HN 0.431 nan 8.230 nan 0.000 0.434 133 Q N 0.726 120.515 119.800 -0.017 0.000 2.049 133 Q HA -0.146 4.193 4.340 -0.002 0.000 0.198 133 Q C 2.309 178.303 176.000 -0.009 0.000 0.971 133 Q CA 1.423 57.215 55.803 -0.019 0.000 0.833 133 Q CB -0.056 28.677 28.738 -0.008 0.000 0.896 133 Q HN 0.522 nan 8.270 nan 0.000 0.434 134 L N 0.354 121.585 121.223 0.014 0.000 2.017 134 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 134 L C 2.419 179.308 176.870 0.033 0.000 1.073 134 L CA 1.326 56.184 54.840 0.031 0.000 0.745 134 L CB -0.563 41.527 42.059 0.051 0.000 0.894 134 L HN 0.173 nan 8.230 nan 0.000 0.432 135 A N -0.972 121.866 122.820 0.031 0.000 2.208 135 A HA -0.100 4.219 4.320 -0.002 0.000 0.209 135 A C 1.002 178.547 177.584 -0.065 0.000 1.161 135 A CA 0.516 52.577 52.037 0.039 0.000 0.782 135 A CB -0.433 18.621 19.000 0.090 0.000 0.816 135 A HN 0.598 nan 8.150 nan 0.000 0.477 136 N N -1.074 117.577 118.700 -0.082 0.000 2.725 136 N HA -0.141 4.598 4.740 -0.002 0.000 0.251 136 N C -0.872 174.509 175.510 -0.216 0.000 1.031 136 N CA 0.924 53.895 53.050 -0.133 0.000 0.720 136 N CB -1.730 36.673 38.487 -0.140 0.000 0.930 136 N HN 0.160 nan 8.380 nan 0.000 0.543 137 V N 1.260 121.053 119.914 -0.203 0.000 2.350 137 V HA 0.289 4.408 4.120 -0.002 0.000 0.276 137 V C 1.494 177.481 176.094 -0.177 0.000 1.028 137 V CA 0.206 62.352 62.300 -0.257 0.000 0.860 137 V CB 1.439 33.120 31.823 -0.237 0.000 0.990 137 V HN 0.511 nan 8.190 nan 0.000 0.453 138 S N 2.204 117.814 115.700 -0.150 0.000 2.439 138 S HA 0.163 4.632 4.470 -0.002 0.000 0.224 138 S C 0.353 174.912 174.600 -0.067 0.000 1.029 138 S CA 0.052 58.196 58.200 -0.094 0.000 0.946 138 S CB 0.268 63.434 63.200 -0.057 0.000 0.797 138 S HN 0.715 nan 8.310 nan 0.000 0.504 139 D N 0.718 121.094 120.400 -0.039 0.000 2.896 139 D HA 0.498 5.137 4.640 -0.002 0.000 0.241 139 D C -1.659 174.617 176.300 -0.041 0.000 1.188 139 D CA -0.326 53.712 54.000 0.065 0.000 0.879 139 D CB 2.694 43.680 40.800 0.309 0.000 1.553 139 D HN 0.024 nan 8.370 nan 0.000 0.515 140 V N 2.127 121.985 119.914 -0.093 0.000 2.409 140 V HA 0.252 4.371 4.120 -0.002 0.000 0.291 140 V C 0.118 176.239 176.094 0.045 0.000 1.020 140 V CA -0.758 61.469 62.300 -0.122 0.000 0.848 140 V CB 1.995 33.623 31.823 -0.326 0.000 0.990 140 V HN 0.309 nan 8.190 nan 0.000 0.430 141 V N 6.682 126.573 119.914 -0.038 0.000 2.432 141 V HA 0.411 4.530 4.120 -0.002 0.000 0.275 141 V C 0.428 176.471 176.094 -0.086 0.000 1.043 141 V CA -0.235 62.042 62.300 -0.039 0.000 0.925 141 V CB 1.258 32.965 31.823 -0.195 0.000 0.985 141 V HN 0.817 nan 8.190 nan 0.000 0.466 142 M N 2.803 122.365 119.600 -0.063 0.000 2.219 142 M HA 0.417 4.896 4.480 -0.002 0.000 0.280 142 M C 0.068 176.243 176.300 -0.207 0.000 1.189 142 M CA -0.215 54.962 55.300 -0.204 0.000 1.010 142 M CB 0.785 33.267 32.600 -0.197 0.000 1.422 142 M HN 0.452 nan 8.290 nan 0.000 0.504 143 T N 1.527 115.917 114.554 -0.273 0.000 2.864 143 T HA 0.383 4.732 4.350 -0.002 0.000 0.310 143 T C -1.037 173.697 174.700 0.058 0.000 1.040 143 T CA -0.741 61.297 62.100 -0.103 0.000 0.977 143 T CB -0.165 68.614 68.868 -0.149 0.000 0.976 143 T HN 0.515 nan 8.240 nan 0.000 0.459 144 N N 2.597 121.359 118.700 0.104 0.000 2.469 144 N HA 0.362 5.101 4.740 -0.002 0.000 0.253 144 N C -1.200 174.360 175.510 0.083 0.000 0.970 144 N CA -0.771 52.411 53.050 0.220 0.000 0.940 144 N CB 1.157 39.778 38.487 0.223 0.000 1.128 144 N HN 0.392 nan 8.380 nan 0.000 0.503 145 D N 2.732 123.226 120.400 0.158 0.000 2.454 145 D HA 0.194 4.832 4.640 -0.002 0.000 0.225 145 D C -1.718 174.534 176.300 -0.079 0.000 1.081 145 D CA -2.490 51.571 54.000 0.102 0.000 0.864 145 D CB 1.238 42.182 40.800 0.241 0.000 1.040 145 D HN 0.302 nan 8.370 nan 0.000 0.517 146 P HA -0.068 nan 4.420 nan 0.000 0.234 146 P C 0.859 177.757 177.300 -0.669 0.000 1.167 146 P CA 0.421 62.939 63.100 -0.969 0.000 0.763 146 P CB -0.024 30.353 31.700 -2.205 0.000 0.835 147 F N 0.334 120.269 119.950 -0.024 0.000 2.664 147 F HA 0.117 4.643 4.527 -0.002 0.000 0.296 147 F C 1.085 176.994 175.800 0.182 0.000 1.125 147 F CA -0.013 58.109 58.000 0.203 0.000 1.444 147 F CB -0.620 38.507 39.000 0.212 0.000 1.114 147 F HN -0.089 nan 8.300 nan 0.000 0.576 148 D N 0.261 120.802 120.400 0.235 0.000 2.317 148 D HA 0.014 4.653 4.640 -0.002 0.000 0.252 148 D C 0.892 177.276 176.300 0.140 0.000 1.174 148 D CA -0.018 54.099 54.000 0.194 0.000 0.866 148 D CB 0.625 41.531 40.800 0.176 0.000 1.127 148 D HN -0.061 nan 8.370 nan 0.000 0.467 149 D N 3.206 123.698 120.400 0.154 0.000 2.133 149 D HA -0.205 4.434 4.640 -0.002 0.000 0.195 149 D C 1.293 177.641 176.300 0.081 0.000 0.997 149 D CA 1.019 55.094 54.000 0.125 0.000 0.840 149 D CB 0.010 40.892 40.800 0.136 0.000 0.947 149 D HN 0.493 nan 8.370 nan 0.000 0.452 150 N N 1.061 119.801 118.700 0.067 0.000 2.058 150 N HA -0.133 4.606 4.740 -0.002 0.000 0.191 150 N C 1.736 177.265 175.510 0.032 0.000 1.037 150 N CA 0.871 53.939 53.050 0.030 0.000 0.848 150 N CB -0.326 38.165 38.487 0.006 0.000 1.021 150 N HN 0.450 nan 8.380 nan 0.000 0.422 151 E N 0.773 121.012 120.200 0.066 0.000 2.118 151 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 151 E C 2.109 178.874 176.600 0.276 0.000 0.992 151 E CA 0.621 57.112 56.400 0.153 0.000 0.804 151 E CB -0.098 29.739 29.700 0.229 0.000 0.741 151 E HN 0.302 nan 8.360 nan 0.000 0.458 152 R N 0.769 121.375 120.500 0.177 0.000 2.081 152 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 152 R C 2.255 178.680 176.300 0.207 0.000 1.131 152 R CA 1.168 57.382 56.100 0.190 0.000 0.960 152 R CB -0.053 30.231 30.300 -0.027 0.000 0.856 152 R HN 0.101 nan 8.270 nan 0.000 0.436 153 I N 0.777 121.402 120.570 0.092 0.000 2.208 153 I HA -0.235 3.933 4.170 -0.002 0.000 0.245 153 I C 2.184 178.296 176.117 -0.008 0.000 1.097 153 I CA 1.348 62.669 61.300 0.035 0.000 1.363 153 I CB -1.331 36.670 38.000 0.001 0.000 1.051 153 I HN 0.159 nan 8.210 nan 0.000 0.413 154 S N 0.003 115.661 115.700 -0.070 0.000 2.359 154 S HA -0.222 4.247 4.470 -0.002 0.000 0.224 154 S C 1.777 176.209 174.600 -0.280 0.000 1.035 154 S CA 1.550 59.571 58.200 -0.298 0.000 1.018 154 S CB -0.500 62.386 63.200 -0.524 0.000 0.876 154 S HN 0.479 nan 8.310 nan 0.000 0.448 155 W N 1.689 122.994 121.300 0.008 0.000 2.381 155 W HA 0.090 4.749 4.660 -0.002 0.000 0.301 155 W C 1.977 178.482 176.519 -0.023 0.000 1.205 155 W CA 0.294 57.683 57.345 0.074 0.000 1.285 155 W CB -0.518 29.143 29.460 0.335 0.000 1.133 155 W HN 0.205 nan 8.180 nan 0.000 0.521 156 L N 0.014 121.361 121.223 0.207 0.000 2.275 156 L HA -0.127 4.211 4.340 -0.002 0.000 0.215 156 L C 1.380 178.243 176.870 -0.012 0.000 1.119 156 L CA 1.183 56.050 54.840 0.045 0.000 0.790 156 L CB -0.603 41.475 42.059 0.032 0.000 0.919 156 L HN 0.054 nan 8.230 nan 0.000 0.443 157 E N -0.232 119.946 120.200 -0.036 0.000 2.419 157 E HA 0.120 4.469 4.350 -0.002 0.000 0.190 157 E C 1.182 177.719 176.600 -0.105 0.000 1.040 157 E CA 0.385 56.740 56.400 -0.076 0.000 0.900 157 E CB 0.363 30.006 29.700 -0.095 0.000 1.054 157 E HN 0.479 nan 8.360 nan 0.000 0.462 158 G N 1.878 110.627 108.800 -0.086 0.000 2.179 158 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.260 158 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.260 158 G C 0.256 175.053 174.900 -0.173 0.000 0.977 158 G CA -0.215 44.830 45.100 -0.093 0.000 0.641 158 G HN 0.039 nan 8.290 nan 0.000 0.533 159 K N 0.902 121.099 120.400 -0.337 0.000 2.451 159 K HA 0.311 4.629 4.320 -0.002 0.000 0.280 159 K C 0.407 176.705 176.600 -0.503 0.000 1.020 159 K CA 0.506 56.448 56.287 -0.575 0.000 1.008 159 K CB 0.690 32.522 32.500 -1.114 0.000 0.917 159 K HN 0.410 nan 8.250 nan 0.000 0.478 160 Q N 2.692 122.325 119.800 -0.278 0.000 2.375 160 Q HA 0.445 4.784 4.340 -0.002 0.000 0.271 160 Q C -2.314 173.758 176.000 0.119 0.000 1.074 160 Q CA -2.048 53.734 55.803 -0.036 0.000 0.808 160 Q CB 1.981 30.730 28.738 0.018 0.000 1.327 160 Q HN 0.381 nan 8.270 nan 0.000 0.441 161 P HA 0.078 nan 4.420 nan 0.000 0.277 161 P C -0.746 176.631 177.300 0.130 0.000 1.240 161 P CA -0.345 62.873 63.100 0.197 0.000 0.798 161 P CB 0.835 32.602 31.700 0.111 0.000 0.979 162 D N -0.564 119.923 120.400 0.145 0.000 2.371 162 D HA 0.001 4.640 4.640 -0.002 0.000 0.242 162 D C 1.354 177.711 176.300 0.095 0.000 1.218 162 D CA -0.457 53.615 54.000 0.120 0.000 0.945 162 D CB -0.040 40.839 40.800 0.132 0.000 1.137 162 D HN 0.260 nan 8.370 nan 0.000 0.464 163 S N 0.195 115.908 115.700 0.022 0.000 2.461 163 S HA -0.294 4.175 4.470 -0.002 0.000 0.246 163 S C 1.551 176.081 174.600 -0.117 0.000 1.007 163 S CA 0.806 58.972 58.200 -0.057 0.000 0.976 163 S CB -0.497 62.679 63.200 -0.039 0.000 0.763 163 S HN 0.545 nan 8.310 nan 0.000 0.508 164 R N -0.536 119.930 120.500 -0.056 0.000 2.240 164 R HA 0.301 4.640 4.340 -0.002 0.000 0.203 164 R C -0.498 175.586 176.300 -0.361 0.000 1.011 164 R CA 0.331 56.319 56.100 -0.186 0.000 1.007 164 R CB 0.011 30.153 30.300 -0.263 0.000 0.911 164 R HN 0.424 nan 8.270 nan 0.000 0.468 165 F N -0.028 119.840 119.950 -0.137 0.000 2.469 165 F HA 0.320 4.846 4.527 -0.002 0.000 0.332 165 F C 0.081 175.737 175.800 -0.240 0.000 1.103 165 F CA -1.013 56.935 58.000 -0.086 0.000 0.979 165 F CB 1.382 40.333 39.000 -0.081 0.000 1.137 165 F HN -0.091 nan 8.300 nan 0.000 0.463 166 H N 0.675 119.875 119.070 0.217 0.000 2.622 166 H HA 0.717 5.272 4.556 -0.002 0.000 0.363 166 H C -0.501 174.901 175.328 0.123 0.000 1.151 166 H CA -1.052 55.114 56.048 0.196 0.000 1.184 166 H CB 1.487 31.400 29.762 0.252 0.000 1.643 166 H HN 0.742 nan 8.280 nan 0.000 0.531 167 A N 1.466 124.427 122.820 0.234 0.000 2.286 167 A HA 0.783 5.102 4.320 -0.002 0.000 0.286 167 A C -0.427 177.112 177.584 -0.074 0.000 1.097 167 A CA -0.063 52.051 52.037 0.129 0.000 0.821 167 A CB 0.234 19.342 19.000 0.180 0.000 1.076 167 A HN 0.827 nan 8.150 nan 0.000 0.490 168 A N 1.231 123.952 122.820 -0.165 0.000 2.414 168 A HA 0.542 4.861 4.320 -0.002 0.000 0.286 168 A C -0.938 176.547 177.584 -0.165 0.000 1.073 168 A CA -0.498 51.321 52.037 -0.363 0.000 0.727 168 A CB 0.781 19.407 19.000 -0.624 0.000 1.215 168 A HN 1.460 nan 8.150 nan 0.000 0.430 169 L N 2.539 123.691 121.223 -0.118 0.000 2.407 169 L HA 0.515 4.854 4.340 -0.002 0.000 0.282 169 L C 0.386 177.283 176.870 0.045 0.000 1.110 169 L CA 0.142 54.941 54.840 -0.069 0.000 0.863 169 L CB -0.006 42.017 42.059 -0.061 0.000 1.207 169 L HN 0.664 nan 8.230 nan 0.000 0.454 170 R N 4.452 124.990 120.500 0.063 0.000 2.254 170 R HA 0.454 4.793 4.340 -0.002 0.000 0.318 170 R C -0.280 176.160 176.300 0.232 0.000 1.031 170 R CA 0.016 56.207 56.100 0.151 0.000 0.905 170 R CB 0.467 30.863 30.300 0.162 0.000 1.050 170 R HN 0.797 nan 8.270 nan 0.000 0.456 171 L N 3.345 124.715 121.223 0.244 0.000 3.122 171 L HA 0.274 4.613 4.340 -0.002 0.000 0.274 171 L C 0.328 177.271 176.870 0.122 0.000 1.222 171 L CA -0.262 54.750 54.840 0.287 0.000 1.028 171 L CB 0.628 42.860 42.059 0.288 0.000 1.386 171 L HN 0.607 nan 8.230 nan 0.000 0.578 172 D N 1.604 122.064 120.400 0.101 0.000 2.157 172 D HA -0.188 4.451 4.640 -0.002 0.000 0.191 172 D C -0.629 175.621 176.300 -0.084 0.000 1.004 172 D CA 1.725 55.749 54.000 0.040 0.000 0.854 172 D CB -1.120 39.731 40.800 0.085 0.000 0.936 172 D HN 0.238 nan 8.370 nan 0.000 0.446 173 P HA -0.091 nan 4.420 nan 0.000 0.217 173 P C 1.635 178.633 177.300 -0.504 0.000 1.150 173 P CA 0.629 63.454 63.100 -0.457 0.000 0.832 173 P CB 0.054 31.287 31.700 -0.778 0.000 0.787 174 L N -1.426 119.439 121.223 -0.597 0.000 2.027 174 L HA -0.099 4.240 4.340 -0.002 0.000 0.206 174 L C 1.885 178.742 176.870 -0.023 0.000 1.074 174 L CA 2.010 56.714 54.840 -0.227 0.000 0.745 174 L CB -1.211 40.846 42.059 -0.003 0.000 0.898 174 L HN -0.159 nan 8.230 nan 0.000 0.433 175 L N -0.360 120.852 121.223 -0.020 0.000 2.209 175 L HA 0.031 4.370 4.340 -0.002 0.000 0.207 175 L C 1.922 178.807 176.870 0.024 0.000 1.094 175 L CA 1.060 55.909 54.840 0.014 0.000 0.790 175 L CB -0.895 41.209 42.059 0.076 0.000 0.932 175 L HN 0.317 nan 8.230 nan 0.000 0.447 176 N N -0.521 118.188 118.700 0.014 0.000 2.322 176 N HA 0.042 4.780 4.740 -0.002 0.000 0.181 176 N C 0.185 175.704 175.510 0.014 0.000 1.088 176 N CA 0.313 53.382 53.050 0.030 0.000 0.885 176 N CB 0.414 38.927 38.487 0.044 0.000 1.013 176 N HN 0.407 nan 8.380 nan 0.000 0.472 177 E N -0.468 119.721 120.200 -0.018 0.000 3.575 177 E HA 0.078 4.427 4.350 -0.002 0.000 0.201 177 E C -0.182 176.391 176.600 -0.044 0.000 0.999 177 E CA -0.251 56.131 56.400 -0.030 0.000 1.315 177 E CB 0.181 29.846 29.700 -0.058 0.000 1.146 177 E HN 0.123 nan 8.360 nan 0.000 0.453 178 Y N 2.195 122.417 120.300 -0.129 0.000 2.207 178 Y HA -0.233 4.316 4.550 -0.002 0.000 0.287 178 Y C 2.000 177.824 175.900 -0.126 0.000 1.156 178 Y CA 1.712 59.725 58.100 -0.145 0.000 1.182 178 Y CB 0.387 38.754 38.460 -0.155 0.000 0.979 178 Y HN 0.087 nan 8.280 nan 0.000 0.521 179 E N -0.068 120.057 120.200 -0.125 0.000 2.153 179 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 179 E C 1.965 178.445 176.600 -0.200 0.000 0.988 179 E CA 1.419 57.713 56.400 -0.177 0.000 0.811 179 E CB -0.165 29.513 29.700 -0.037 0.000 0.746 179 E HN 0.585 nan 8.360 nan 0.000 0.466 180 Q N -0.613 119.114 119.800 -0.122 0.000 2.163 180 Q HA 0.040 4.378 4.340 -0.002 0.000 0.198 180 Q C 2.136 178.063 176.000 -0.122 0.000 0.954 180 Q CA 1.236 57.022 55.803 -0.028 0.000 0.851 180 Q CB -0.343 28.383 28.738 -0.020 0.000 0.928 180 Q HN 0.141 nan 8.270 nan 0.000 0.459 181 T N 1.581 115.979 114.554 -0.260 0.000 2.867 181 T HA -0.132 4.217 4.350 -0.002 0.000 0.268 181 T C 1.527 175.964 174.700 -0.438 0.000 1.057 181 T CA 1.417 63.330 62.100 -0.311 0.000 1.136 181 T CB -0.150 68.522 68.868 -0.326 0.000 0.874 181 T HN 0.453 nan 8.240 nan 0.000 0.466 182 K N 0.935 120.889 120.400 -0.743 0.000 2.152 182 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 182 K C 1.872 178.194 176.600 -0.463 0.000 1.048 182 K CA 1.582 57.432 56.287 -0.729 0.000 0.933 182 K CB -0.507 31.413 32.500 -0.966 0.000 0.721 182 K HN 0.392 nan 8.250 nan 0.000 0.447 183 H N 1.306 120.208 119.070 -0.280 0.000 2.353 183 H HA 0.009 4.564 4.556 -0.002 0.000 0.300 183 H C 2.209 177.361 175.328 -0.293 0.000 1.090 183 H CA 1.555 57.475 56.048 -0.214 0.000 1.327 183 H CB -0.071 29.590 29.762 -0.169 0.000 1.383 183 H HN 0.330 nan 8.280 nan 0.000 0.508 184 R N 0.321 120.637 120.500 -0.307 0.000 2.092 184 R HA -0.025 4.314 4.340 -0.002 0.000 0.231 184 R C 2.649 178.320 176.300 -1.048 0.000 1.119 184 R CA 0.590 56.249 56.100 -0.735 0.000 0.970 184 R CB -0.198 29.638 30.300 -0.774 0.000 0.864 184 R HN 0.210 nan 8.270 nan 0.000 0.440 185 L N 0.401 121.295 121.223 -0.547 0.000 2.012 185 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 185 L C 2.641 179.553 176.870 0.071 0.000 1.073 185 L CA 1.492 56.262 54.840 -0.117 0.000 0.748 185 L CB -0.430 41.617 42.059 -0.021 0.000 0.891 185 L HN 0.175 nan 8.230 nan 0.000 0.431 186 R N -0.085 120.392 120.500 -0.038 0.000 2.096 186 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 186 R C 1.774 178.082 176.300 0.014 0.000 1.127 186 R CA 1.452 57.567 56.100 0.025 0.000 0.968 186 R CB -0.374 29.930 30.300 0.005 0.000 0.861 186 R HN 0.376 nan 8.270 nan 0.000 0.440 187 D N -0.842 119.491 120.400 -0.111 0.000 2.263 187 D HA -0.156 4.483 4.640 -0.002 0.000 0.208 187 D C 0.942 177.335 176.300 0.156 0.000 0.971 187 D CA 0.828 54.792 54.000 -0.060 0.000 0.867 187 D CB 0.003 40.691 40.800 -0.188 0.000 0.929 187 D HN 0.335 nan 8.370 nan 0.000 0.492 188 W N -0.043 121.376 121.300 0.198 0.000 3.239 188 W HA 0.425 5.084 4.660 -0.002 0.000 0.368 188 W C 1.355 177.899 176.519 0.041 0.000 1.154 188 W CA 0.103 57.578 57.345 0.216 0.000 1.860 188 W CB -0.373 29.352 29.460 0.440 0.000 1.094 188 W HN 0.040 nan 8.180 nan 0.000 0.643 189 G N 0.012 108.906 108.800 0.156 0.000 2.175 189 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.244 189 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.244 189 G C -0.336 174.453 174.900 -0.186 0.000 0.982 189 G CA -0.329 44.736 45.100 -0.058 0.000 0.641 189 G HN 0.211 nan 8.290 nan 0.000 0.527 190 Y N 1.483 121.918 120.300 0.225 0.000 2.477 190 Y HA 0.452 5.001 4.550 -0.002 0.000 0.349 190 Y C 1.263 177.239 175.900 0.126 0.000 0.977 190 Y CA -0.459 57.764 58.100 0.206 0.000 1.214 190 Y CB 0.884 39.523 38.460 0.298 0.000 1.124 190 Y HN 0.054 nan 8.280 nan 0.000 0.521 191 K N 3.447 123.951 120.400 0.172 0.000 2.989 191 K HA 0.130 4.449 4.320 -0.002 0.000 0.264 191 K C -0.135 176.530 176.600 0.108 0.000 1.228 191 K CA -0.275 56.077 56.287 0.110 0.000 1.186 191 K CB -0.594 31.946 32.500 0.066 0.000 1.409 191 K HN 0.475 nan 8.250 nan 0.000 0.271 192 V N -1.187 118.808 119.914 0.135 0.000 2.775 192 V HA 0.163 4.282 4.120 -0.002 0.000 0.299 192 V C 0.251 176.392 176.094 0.080 0.000 1.062 192 V CA -0.941 61.434 62.300 0.125 0.000 1.063 192 V CB 0.789 32.739 31.823 0.211 0.000 0.994 192 V HN 0.282 nan 8.190 nan 0.000 0.483 193 N N 2.513 121.257 118.700 0.073 0.000 2.482 193 N HA 0.257 4.996 4.740 -0.002 0.000 0.279 193 N C 0.406 175.969 175.510 0.087 0.000 1.182 193 N CA -0.496 52.589 53.050 0.058 0.000 0.969 193 N CB 1.347 39.855 38.487 0.036 0.000 1.201 193 N HN 0.742 nan 8.380 nan 0.000 0.523 194 D N 0.335 120.772 120.400 0.061 0.000 2.144 194 D HA -0.128 4.511 4.640 -0.002 0.000 0.199 194 D C 0.462 176.842 176.300 0.133 0.000 0.984 194 D CA 1.215 55.253 54.000 0.063 0.000 0.834 194 D CB 0.161 40.989 40.800 0.046 0.000 0.955 194 D HN 0.618 nan 8.370 nan 0.000 0.465 195 E N 0.097 120.368 120.200 0.120 0.000 2.313 195 E HA -0.025 4.324 4.350 -0.002 0.000 0.276 195 E C -0.571 176.152 176.600 0.206 0.000 1.031 195 E CA -0.589 55.898 56.400 0.145 0.000 0.857 195 E CB 0.651 30.401 29.700 0.084 0.000 1.040 195 E HN 0.137 nan 8.360 nan 0.000 0.408 196 W N 7.084 128.413 121.300 0.047 0.000 2.481 196 W HA 0.105 4.764 4.660 -0.002 0.000 0.320 196 W C -1.071 175.462 176.519 0.024 0.000 1.209 196 W CA -0.375 56.990 57.345 0.035 0.000 1.400 196 W CB 0.137 29.602 29.460 0.007 0.000 1.361 196 W HN 0.702 nan 8.180 nan 0.000 0.456 197 N N 1.759 120.194 118.700 -0.442 0.000 3.204 197 N HA 0.111 4.850 4.740 -0.002 0.000 0.285 197 N C 0.399 175.644 175.510 -0.441 0.000 1.536 197 N CA -0.573 52.281 53.050 -0.327 0.000 0.832 197 N CB 0.316 38.722 38.487 -0.134 0.000 1.645 197 N HN 0.173 nan 8.380 nan 0.000 0.586 198 E N -0.234 119.817 120.200 -0.249 0.000 2.097 198 E HA -0.061 4.288 4.350 -0.002 0.000 0.196 198 E C 1.672 178.153 176.600 -0.199 0.000 1.000 198 E CA 2.296 58.574 56.400 -0.204 0.000 0.804 198 E CB -0.967 28.671 29.700 -0.104 0.000 0.740 198 E HN 0.740 nan 8.360 nan 0.000 0.454 199 G N -0.657 108.047 108.800 -0.160 0.000 2.418 199 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 199 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 199 G C 1.841 176.659 174.900 -0.138 0.000 1.158 199 G CA 1.033 46.068 45.100 -0.107 0.000 0.771 199 G HN 0.338 nan 8.290 nan 0.000 0.545 200 S N 0.440 115.988 115.700 -0.254 0.000 2.368 200 S HA -0.004 4.465 4.470 -0.002 0.000 0.224 200 S C 2.276 176.614 174.600 -0.437 0.000 1.029 200 S CA 0.719 58.747 58.200 -0.286 0.000 0.988 200 S CB -0.198 62.790 63.200 -0.354 0.000 0.838 200 S HN 0.372 nan 8.310 nan 0.000 0.462 201 I N 1.751 121.893 120.570 -0.714 0.000 2.163 201 I HA -0.243 3.926 4.170 -0.002 0.000 0.243 201 I C 2.677 178.723 176.117 -0.117 0.000 1.085 201 I CA 1.145 62.156 61.300 -0.481 0.000 1.347 201 I CB -0.347 37.425 38.000 -0.381 0.000 1.044 201 I HN 0.260 nan 8.210 nan 0.000 0.408 202 Q N 0.341 120.089 119.800 -0.087 0.000 2.124 202 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 202 Q C 2.082 178.139 176.000 0.094 0.000 0.977 202 Q CA 1.262 57.074 55.803 0.015 0.000 0.850 202 Q CB -0.321 28.421 28.738 0.007 0.000 0.901 202 Q HN 0.520 nan 8.270 nan 0.000 0.429 203 E N 0.053 120.318 120.200 0.107 0.000 2.152 203 E HA -0.059 4.290 4.350 -0.002 0.000 0.192 203 E C 2.177 178.953 176.600 0.294 0.000 0.983 203 E CA 0.438 56.983 56.400 0.243 0.000 0.818 203 E CB 0.068 29.916 29.700 0.246 0.000 0.758 203 E HN 0.123 nan 8.360 nan 0.000 0.467 204 V N 1.402 121.448 119.914 0.221 0.000 2.453 204 V HA -0.203 3.916 4.120 -0.002 0.000 0.247 204 V C 2.276 178.527 176.094 0.263 0.000 1.048 204 V CA 1.459 63.914 62.300 0.258 0.000 1.049 204 V CB -0.296 31.709 31.823 0.304 0.000 0.672 204 V HN 0.176 nan 8.190 nan 0.000 0.457 205 K N -0.205 120.315 120.400 0.200 0.000 2.097 205 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 205 K C 2.412 179.123 176.600 0.184 0.000 1.049 205 K CA 1.393 57.784 56.287 0.173 0.000 0.933 205 K CB -0.204 32.372 32.500 0.128 0.000 0.717 205 K HN 0.289 nan 8.250 nan 0.000 0.442 206 R N 0.232 120.864 120.500 0.220 0.000 2.092 206 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 206 R C 2.172 178.631 176.300 0.264 0.000 1.119 206 R CA 1.211 57.463 56.100 0.253 0.000 0.970 206 R CB -0.254 30.242 30.300 0.328 0.000 0.864 206 R HN 0.155 nan 8.270 nan 0.000 0.440 207 F N 1.354 121.307 119.950 0.005 0.000 2.102 207 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 207 F C 1.780 177.596 175.800 0.027 0.000 1.105 207 F CA 1.518 59.305 58.000 -0.354 0.000 1.239 207 F CB -0.258 38.406 39.000 -0.559 0.000 0.991 207 F HN -0.030 nan 8.300 nan 0.000 0.474 208 L N -0.452 120.857 121.223 0.143 0.000 2.017 208 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 208 L C 2.395 179.235 176.870 -0.049 0.000 1.073 208 L CA 1.858 56.735 54.840 0.061 0.000 0.745 208 L CB -1.277 40.870 42.059 0.146 0.000 0.894 208 L HN 0.153 nan 8.230 nan 0.000 0.432 209 T N -0.915 113.630 114.554 -0.016 0.000 2.708 209 T HA -0.187 4.162 4.350 -0.002 0.000 0.266 209 T C 1.465 176.073 174.700 -0.153 0.000 1.037 209 T CA 1.559 63.609 62.100 -0.083 0.000 1.146 209 T CB -0.267 68.621 68.868 0.033 0.000 0.865 209 T HN 0.303 nan 8.240 nan 0.000 0.435 210 D N 0.026 120.338 120.400 -0.147 0.000 2.123 210 D HA -0.076 4.563 4.640 -0.002 0.000 0.196 210 D C 1.692 177.704 176.300 -0.481 0.000 0.992 210 D CA 0.953 54.788 54.000 -0.276 0.000 0.833 210 D CB -0.312 40.346 40.800 -0.237 0.000 0.954 210 D HN 0.557 nan 8.370 nan 0.000 0.455 211 W N 0.772 121.823 121.300 -0.415 0.000 2.436 211 W HA 0.125 4.784 4.660 -0.002 0.000 0.284 211 W C 2.328 178.625 176.519 -0.371 0.000 1.225 211 W CA -0.002 57.063 57.345 -0.466 0.000 1.271 211 W CB -0.245 28.816 29.460 -0.665 0.000 1.114 211 W HN -0.074 nan 8.180 nan 0.000 0.559 212 I N 0.039 120.527 120.570 -0.137 0.000 2.252 212 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 212 I C 2.444 178.452 176.117 -0.182 0.000 1.102 212 I CA 1.564 62.763 61.300 -0.169 0.000 1.385 212 I CB -0.445 37.399 38.000 -0.259 0.000 1.064 212 I HN 0.028 nan 8.210 nan 0.000 0.414 213 E N 1.049 121.121 120.200 -0.212 0.000 2.110 213 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 213 E C 2.402 178.914 176.600 -0.148 0.000 0.988 213 E CA 1.044 57.343 56.400 -0.170 0.000 0.804 213 E CB 0.050 29.649 29.700 -0.168 0.000 0.745 213 E HN 0.285 nan 8.360 nan 0.000 0.458 214 R N -0.354 120.012 120.500 -0.223 0.000 2.073 214 R HA -0.015 4.324 4.340 -0.002 0.000 0.229 214 R C 2.168 178.420 176.300 -0.079 0.000 1.120 214 R CA 1.337 57.320 56.100 -0.194 0.000 0.967 214 R CB 0.033 30.064 30.300 -0.448 0.000 0.862 214 R HN 0.257 nan 8.270 nan 0.000 0.436 215 M N -0.240 119.241 119.600 -0.198 0.000 2.510 215 M HA -0.001 4.478 4.480 -0.002 0.000 0.256 215 M C -0.063 176.217 176.300 -0.032 0.000 1.132 215 M CA 0.301 55.435 55.300 -0.278 0.000 1.105 215 M CB 0.347 32.624 32.600 -0.538 0.000 1.375 215 M HN 0.008 nan 8.290 nan 0.000 0.477 216 D N 1.751 122.132 120.400 -0.032 0.000 2.697 216 D HA -0.102 4.537 4.640 -0.002 0.000 0.235 216 D C -2.248 174.073 176.300 0.034 0.000 1.167 216 D CA 0.124 54.132 54.000 0.013 0.000 0.656 216 D CB -0.258 40.580 40.800 0.063 0.000 1.025 216 D HN 0.193 nan 8.370 nan 0.000 0.419 217 P HA 0.034 nan 4.420 nan 0.000 0.271 217 P C 1.394 178.692 177.300 -0.004 0.000 1.218 217 P CA -0.149 62.930 63.100 -0.036 0.000 0.780 217 P CB 1.309 32.953 31.700 -0.094 0.000 0.901 218 V N -0.213 119.683 119.914 -0.031 0.000 2.871 218 V HA 0.037 4.156 4.120 -0.002 0.000 0.256 218 V C 0.496 176.630 176.094 0.066 0.000 1.082 218 V CA 1.005 63.325 62.300 0.033 0.000 1.105 218 V CB -1.916 29.965 31.823 0.096 0.000 0.713 218 V HN 0.678 nan 8.190 nan 0.000 0.473 219 Y N -3.568 116.754 120.300 0.037 0.000 2.732 219 Y HA 0.735 5.284 4.550 -0.002 0.000 0.342 219 Y C -1.094 174.828 175.900 0.036 0.000 1.203 219 Y CA -2.466 55.646 58.100 0.020 0.000 1.092 219 Y CB 0.678 39.144 38.460 0.011 0.000 1.345 219 Y HN -0.050 nan 8.280 nan 0.000 0.458 220 M N 2.262 122.082 119.600 0.367 0.000 2.423 220 M HA 0.861 5.340 4.480 -0.002 0.000 0.335 220 M C -0.467 176.106 176.300 0.456 0.000 1.177 220 M CA -0.737 54.747 55.300 0.307 0.000 1.038 220 M CB 2.036 34.766 32.600 0.216 0.000 1.641 220 M HN 0.955 nan 8.290 nan 0.000 0.455 221 A N 1.921 124.948 122.820 0.345 0.000 2.566 221 A HA 0.947 5.266 4.320 -0.002 0.000 0.292 221 A C -1.695 175.984 177.584 0.158 0.000 1.112 221 A CA -0.740 51.422 52.037 0.208 0.000 0.707 221 A CB 2.129 21.248 19.000 0.198 0.000 1.302 221 A HN 0.662 nan 8.150 nan 0.000 0.409 222 V N 0.468 120.380 119.914 -0.003 0.000 3.077 222 V HA 0.705 4.824 4.120 -0.002 0.000 0.299 222 V C -0.694 175.337 176.094 -0.105 0.000 1.276 222 V CA 0.197 62.504 62.300 0.012 0.000 0.993 222 V CB 2.520 34.395 31.823 0.087 0.000 1.076 222 V HN 1.828 nan 8.190 nan 0.000 0.434 223 S N 6.299 121.995 115.700 -0.007 0.000 2.509 223 S HA 0.893 5.362 4.470 -0.002 0.000 0.297 223 S C -0.935 173.686 174.600 0.035 0.000 1.118 223 S CA -0.672 57.550 58.200 0.036 0.000 1.074 223 S CB 1.440 64.796 63.200 0.259 0.000 1.038 223 S HN 0.747 nan 8.310 nan 0.000 0.498 224 L N 2.680 123.905 121.223 0.002 0.000 2.354 224 L HA 0.669 5.008 4.340 -0.002 0.000 0.264 224 L C -2.374 174.547 176.870 0.085 0.000 1.008 224 L CA -2.708 52.112 54.840 -0.032 0.000 0.819 224 L CB 2.561 44.405 42.059 -0.359 0.000 1.339 224 L HN 0.494 nan 8.230 nan 0.000 0.420 225 P HA 0.174 nan 4.420 nan 0.000 0.276 225 P C -2.364 175.011 177.300 0.126 0.000 1.252 225 P CA -1.526 61.646 63.100 0.119 0.000 0.802 225 P CB 0.492 32.261 31.700 0.116 0.000 1.035 226 P HA -0.103 nan 4.420 nan 0.000 0.225 226 P C 1.099 178.448 177.300 0.082 0.000 1.148 226 P CA 1.629 64.762 63.100 0.055 0.000 0.779 226 P CB -0.688 31.001 31.700 -0.017 0.000 0.780 227 T N -4.646 109.963 114.554 0.092 0.000 3.169 227 T HA 0.068 4.417 4.350 -0.002 0.000 0.250 227 T C 0.390 175.152 174.700 0.104 0.000 1.111 227 T CA -0.666 61.477 62.100 0.072 0.000 1.010 227 T CB -1.166 67.730 68.868 0.047 0.000 0.984 227 T HN -0.139 nan 8.240 nan 0.000 0.537 228 F N 4.405 124.368 119.950 0.023 0.000 2.623 228 F HA 0.353 4.879 4.527 -0.002 0.000 0.383 228 F C 0.393 176.216 175.800 0.038 0.000 1.077 228 F CA -0.458 57.564 58.000 0.036 0.000 1.268 228 F CB 0.212 39.237 39.000 0.041 0.000 1.053 228 F HN 0.326 nan 8.300 nan 0.000 0.571 229 S N 6.048 121.256 115.700 -0.820 0.000 2.588 229 S HA 0.808 5.277 4.470 -0.002 0.000 0.275 229 S C -1.355 172.799 174.600 -0.744 0.000 1.130 229 S CA -0.830 56.967 58.200 -0.672 0.000 0.855 229 S CB 2.223 65.238 63.200 -0.308 0.000 1.116 229 S HN 0.800 nan 8.310 nan 0.000 0.472 230 F N 0.941 120.519 119.950 -0.619 0.000 2.639 230 F HA 0.576 5.102 4.527 -0.002 0.000 0.320 230 F C -3.105 172.417 175.800 -0.463 0.000 1.128 230 F CA -1.197 56.536 58.000 -0.446 0.000 1.037 230 F CB 1.555 40.356 39.000 -0.332 0.000 1.288 230 F HN 0.503 nan 8.300 nan 0.000 0.463 231 P HA 0.266 nan 4.420 nan 0.000 0.271 231 P C -1.610 175.280 177.300 -0.685 0.000 1.233 231 P CA 0.027 62.362 63.100 -1.275 0.000 0.789 231 P CB 0.710 31.896 31.700 -0.857 0.000 0.951 232 E N 0.410 120.263 120.200 -0.578 0.000 2.335 232 E HA 0.181 4.530 4.350 -0.002 0.000 0.280 232 E C -1.365 175.085 176.600 -0.249 0.000 0.918 232 E CA -0.569 55.636 56.400 -0.326 0.000 0.765 232 E CB 1.162 30.711 29.700 -0.252 0.000 1.218 232 E HN 0.136 nan 8.360 nan 0.000 0.425 233 E N 2.405 122.497 120.200 -0.181 0.000 1.893 233 E HA 0.271 4.620 4.350 -0.002 0.000 0.269 233 E C -1.439 175.087 176.600 -0.124 0.000 1.129 233 E CA 0.217 56.533 56.400 -0.140 0.000 0.904 233 E CB 0.263 29.902 29.700 -0.102 0.000 1.077 233 E HN 0.488 nan 8.360 nan 0.000 0.407 234 S N 2.356 117.966 115.700 -0.149 0.000 2.636 234 S HA 0.326 4.795 4.470 -0.002 0.000 0.266 234 S C 0.445 174.913 174.600 -0.220 0.000 1.147 234 S CA -0.958 57.160 58.200 -0.138 0.000 0.815 234 S CB 0.629 63.774 63.200 -0.092 0.000 1.119 234 S HN 0.224 nan 8.310 nan 0.000 0.470 235 N N 1.005 119.571 118.700 -0.223 0.000 2.084 235 N HA -0.097 4.641 4.740 -0.002 0.000 0.190 235 N C 1.755 177.052 175.510 -0.357 0.000 1.030 235 N CA 1.688 54.506 53.050 -0.387 0.000 0.849 235 N CB -0.672 37.676 38.487 -0.231 0.000 1.012 235 N HN 0.690 nan 8.380 nan 0.000 0.423 236 R N 0.420 120.831 120.500 -0.149 0.000 2.081 236 R HA -0.074 4.265 4.340 -0.002 0.000 0.235 236 R C 2.218 178.535 176.300 0.028 0.000 1.131 236 R CA 1.696 57.780 56.100 -0.027 0.000 0.960 236 R CB -0.590 29.774 30.300 0.108 0.000 0.856 236 R HN 0.231 nan 8.270 nan 0.000 0.436 237 G N 0.313 109.105 108.800 -0.012 0.000 2.421 237 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.216 237 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.216 237 G C 1.412 176.292 174.900 -0.034 0.000 1.171 237 G CA 0.628 45.724 45.100 -0.007 0.000 0.775 237 G HN 0.303 nan 8.290 nan 0.000 0.543 238 R N -0.238 120.144 120.500 -0.198 0.000 2.075 238 R HA 0.114 4.453 4.340 -0.002 0.000 0.232 238 R C 2.615 178.815 176.300 -0.167 0.000 1.126 238 R CA 0.947 56.912 56.100 -0.225 0.000 0.963 238 R CB -0.354 29.616 30.300 -0.550 0.000 0.858 238 R HN 0.373 nan 8.270 nan 0.000 0.435 239 I N 0.621 120.977 120.570 -0.356 0.000 2.226 239 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 239 I C 2.238 178.350 176.117 -0.008 0.000 1.100 239 I CA 1.302 62.476 61.300 -0.210 0.000 1.374 239 I CB -0.194 37.598 38.000 -0.346 0.000 1.057 239 I HN 0.136 nan 8.210 nan 0.000 0.413 240 I N 0.298 120.890 120.570 0.036 0.000 2.179 240 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 240 I C 2.828 178.991 176.117 0.078 0.000 1.088 240 I CA 1.287 62.608 61.300 0.034 0.000 1.357 240 I CB -0.407 37.685 38.000 0.154 0.000 1.051 240 I HN 0.211 nan 8.210 nan 0.000 0.409 241 R N 1.027 121.689 120.500 0.270 0.000 2.070 241 R HA -0.185 4.154 4.340 -0.002 0.000 0.233 241 R C 1.719 178.151 176.300 0.219 0.000 1.137 241 R CA 2.128 58.414 56.100 0.311 0.000 0.945 241 R CB -0.159 30.332 30.300 0.320 0.000 0.845 241 R HN 0.300 nan 8.270 nan 0.000 0.430 242 D N -0.806 119.730 120.400 0.225 0.000 2.277 242 D HA -0.036 4.603 4.640 -0.002 0.000 0.208 242 D C 1.548 177.962 176.300 0.190 0.000 0.962 242 D CA 0.842 54.985 54.000 0.238 0.000 0.865 242 D CB 0.250 41.271 40.800 0.367 0.000 0.939 242 D HN 0.344 nan 8.370 nan 0.000 0.510 243 C N -0.324 119.076 119.300 0.167 0.000 2.508 243 C HA 0.197 4.656 4.460 -0.002 0.000 0.407 243 C C 2.354 177.371 174.990 0.044 0.000 1.494 243 C CA -0.449 58.647 59.018 0.129 0.000 2.531 243 C CB -0.375 27.479 27.740 0.189 0.000 2.480 243 C HN 0.206 nan 8.230 nan 0.000 0.614 244 L N 1.808 123.012 121.223 -0.031 0.000 1.970 244 L HA -0.081 4.258 4.340 -0.002 0.000 0.212 244 L C 2.239 178.975 176.870 -0.223 0.000 1.071 244 L CA 2.181 56.919 54.840 -0.171 0.000 0.751 244 L CB -1.223 40.620 42.059 -0.360 0.000 0.889 244 L HN 0.409 nan 8.230 nan 0.000 0.432 245 L N 0.366 121.443 121.223 -0.243 0.000 2.017 245 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 245 L C -0.100 176.722 176.870 -0.081 0.000 1.073 245 L CA 1.391 56.086 54.840 -0.242 0.000 0.745 245 L CB -2.185 39.643 42.059 -0.385 0.000 0.894 245 L HN 0.263 nan 8.230 nan 0.000 0.432 246 P HA -0.102 nan 4.420 nan 0.000 0.217 246 P C 1.940 179.248 177.300 0.014 0.000 1.151 246 P CA 1.240 64.363 63.100 0.038 0.000 0.828 246 P CB 0.073 31.815 31.700 0.069 0.000 0.788 247 V N 0.803 120.733 119.914 0.028 0.000 2.358 247 V HA -0.187 3.932 4.120 -0.002 0.000 0.246 247 V C 2.826 178.978 176.094 0.095 0.000 1.047 247 V CA 2.138 64.493 62.300 0.091 0.000 1.035 247 V CB -1.640 30.252 31.823 0.116 0.000 0.658 247 V HN 0.091 nan 8.190 nan 0.000 0.452 248 A N -0.599 122.217 122.820 -0.007 0.000 1.930 248 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 248 A C 2.293 179.850 177.584 -0.046 0.000 1.175 248 A CA 1.908 53.922 52.037 -0.039 0.000 0.627 248 A CB -0.443 18.465 19.000 -0.155 0.000 0.815 248 A HN 0.605 nan 8.150 nan 0.000 0.443 249 E N -0.137 120.028 120.200 -0.057 0.000 2.047 249 E HA -0.226 4.123 4.350 -0.002 0.000 0.191 249 E C 2.087 178.646 176.600 -0.069 0.000 0.987 249 E CA 1.396 57.765 56.400 -0.052 0.000 0.799 249 E CB -0.150 29.545 29.700 -0.009 0.000 0.752 249 E HN 0.609 nan 8.360 nan 0.000 0.449 250 K N -0.271 120.069 120.400 -0.101 0.000 2.063 250 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 250 K C 1.615 178.017 176.600 -0.330 0.000 1.048 250 K CA 1.567 57.717 56.287 -0.228 0.000 0.928 250 K CB -0.074 32.235 32.500 -0.319 0.000 0.713 250 K HN 0.295 nan 8.250 nan 0.000 0.442 251 H N -0.298 118.755 119.070 -0.029 0.000 2.529 251 H HA 0.059 4.614 4.556 -0.002 0.000 0.277 251 H C -0.113 175.190 175.328 -0.042 0.000 1.004 251 H CA 0.153 56.183 56.048 -0.030 0.000 1.167 251 H CB -0.233 29.514 29.762 -0.025 0.000 1.445 251 H HN 0.408 nan 8.280 nan 0.000 0.554 252 N N 1.068 119.771 118.700 0.004 0.000 2.705 252 N HA -0.184 4.554 4.740 -0.002 0.000 0.255 252 N C -0.963 174.521 175.510 -0.044 0.000 1.008 252 N CA -0.103 52.922 53.050 -0.043 0.000 0.742 252 N CB -0.824 37.633 38.487 -0.051 0.000 0.906 252 N HN 0.287 nan 8.380 nan 0.000 0.541 253 I N 1.292 121.847 120.570 -0.026 0.000 2.406 253 I HA 0.412 4.580 4.170 -0.002 0.000 0.290 253 I C -1.900 174.189 176.117 -0.047 0.000 0.999 253 I CA -2.032 59.259 61.300 -0.016 0.000 1.124 253 I CB 1.742 39.761 38.000 0.031 0.000 1.289 253 I HN 0.010 nan 8.210 nan 0.000 0.441 254 P HA 0.055 nan 4.420 nan 0.000 0.272 254 P C -1.022 176.334 177.300 0.094 0.000 1.230 254 P CA -0.118 62.957 63.100 -0.042 0.000 0.788 254 P CB 0.791 32.487 31.700 -0.006 0.000 0.949 255 F N 1.496 121.333 119.950 -0.187 0.000 2.402 255 F HA 0.568 5.094 4.527 -0.002 0.000 0.355 255 F C -0.679 175.082 175.800 -0.065 0.000 1.123 255 F CA -1.718 56.211 58.000 -0.118 0.000 1.021 255 F CB 0.679 39.561 39.000 -0.196 0.000 1.160 255 F HN 0.349 nan 8.300 nan 0.000 0.451 256 A N 8.096 130.763 122.820 -0.255 0.000 2.276 256 A HA 0.685 5.004 4.320 -0.002 0.000 0.300 256 A C -0.619 176.594 177.584 -0.618 0.000 1.235 256 A CA -0.545 51.217 52.037 -0.459 0.000 0.867 256 A CB 0.153 18.727 19.000 -0.710 0.000 1.137 256 A HN 0.789 nan 8.150 nan 0.000 0.527 257 M N 3.715 122.981 119.600 -0.555 0.000 2.125 257 M HA 0.385 4.864 4.480 -0.002 0.000 0.321 257 M C -0.782 175.240 176.300 -0.464 0.000 0.983 257 M CA 0.250 55.191 55.300 -0.598 0.000 0.934 257 M CB 1.583 33.802 32.600 -0.634 0.000 1.542 257 M HN 0.605 nan 8.290 nan 0.000 0.424 258 M N 5.525 124.833 119.600 -0.487 0.000 2.103 258 M HA 0.501 4.980 4.480 -0.002 0.000 0.350 258 M C -0.951 175.219 176.300 -0.217 0.000 1.100 258 M CA -0.265 54.640 55.300 -0.657 0.000 1.042 258 M CB 0.416 32.299 32.600 -1.195 0.000 1.368 258 M HN 0.606 nan 8.290 nan 0.000 0.404 259 I N 1.504 122.041 120.570 -0.054 0.000 2.385 259 I HA 0.593 4.762 4.170 -0.002 0.000 0.294 259 I C 1.048 177.311 176.117 0.243 0.000 0.988 259 I CA -0.029 61.314 61.300 0.071 0.000 1.265 259 I CB 1.648 39.629 38.000 -0.032 0.000 1.388 259 I HN 0.983 nan 8.210 nan 0.000 0.480 260 G N 3.990 112.896 108.800 0.175 0.000 2.227 260 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.168 260 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.168 260 G C -0.197 174.695 174.900 -0.014 0.000 1.006 260 G CA -0.244 44.901 45.100 0.075 0.000 0.684 260 G HN 0.499 nan 8.290 nan 0.000 0.489 261 V N 1.558 121.517 119.914 0.074 0.000 2.461 261 V HA 0.661 4.780 4.120 -0.002 0.000 0.275 261 V C 0.352 176.468 176.094 0.037 0.000 1.047 261 V CA -0.300 61.994 62.300 -0.009 0.000 0.955 261 V CB 1.345 33.261 31.823 0.155 0.000 0.988 261 V HN 0.254 nan 8.190 nan 0.000 0.471 262 K N 6.665 127.061 120.400 -0.006 0.000 2.292 262 K HA 0.382 4.700 4.320 -0.002 0.000 0.270 262 K C -0.303 176.361 176.600 0.108 0.000 1.062 262 K CA -0.724 55.599 56.287 0.061 0.000 0.916 262 K CB 0.455 32.998 32.500 0.072 0.000 1.166 262 K HN 0.576 nan 8.250 nan 0.000 0.458 263 K N 3.138 123.610 120.400 0.120 0.000 2.326 263 K HA 0.083 4.402 4.320 -0.002 0.000 0.275 263 K C -0.060 176.611 176.600 0.119 0.000 1.018 263 K CA -0.032 56.337 56.287 0.137 0.000 0.962 263 K CB 0.594 33.175 32.500 0.135 0.000 0.953 263 K HN 0.634 nan 8.250 nan 0.000 0.475 264 R N 0.058 120.633 120.500 0.125 0.000 3.251 264 R HA -0.164 4.175 4.340 -0.002 0.000 0.249 264 R C 1.099 177.459 176.300 0.100 0.000 0.949 264 R CA 0.523 56.688 56.100 0.110 0.000 0.645 264 R CB -2.238 28.116 30.300 0.090 0.000 1.065 264 R HN 0.584 nan 8.270 nan 0.000 0.452 265 V N -3.735 116.239 119.914 0.100 0.000 3.041 265 V HA -0.062 4.057 4.120 -0.002 0.000 0.260 265 V C 0.992 177.122 176.094 0.059 0.000 1.105 265 V CA 1.564 63.892 62.300 0.046 0.000 1.125 265 V CB -0.211 31.602 31.823 -0.016 0.000 0.730 265 V HN 0.577 nan 8.190 nan 0.000 0.479 266 H N 0.350 119.416 119.070 -0.006 0.000 2.569 266 H HA 0.371 4.926 4.556 -0.002 0.000 0.247 266 H C -2.131 173.225 175.328 0.047 0.000 1.346 266 H CA -1.971 54.077 56.048 0.000 0.000 1.502 266 H CB 1.900 31.649 29.762 -0.020 0.000 1.512 266 H HN 0.116 nan 8.280 nan 0.000 0.502 267 P HA -0.269 nan 4.420 nan 0.000 0.217 267 P C 1.448 178.810 177.300 0.104 0.000 1.158 267 P CA 2.154 65.334 63.100 0.132 0.000 0.887 267 P CB 0.225 31.994 31.700 0.115 0.000 0.792 268 A N -0.940 121.959 122.820 0.131 0.000 2.024 268 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 268 A C 2.065 179.755 177.584 0.178 0.000 1.164 268 A CA 1.364 53.475 52.037 0.124 0.000 0.643 268 A CB -1.589 17.494 19.000 0.139 0.000 0.806 268 A HN 0.175 nan 8.150 nan 0.000 0.451 269 L N -1.126 120.061 121.223 -0.060 0.000 2.610 269 L HA 0.126 4.465 4.340 -0.002 0.000 0.232 269 L C 1.887 178.929 176.870 0.286 0.000 1.149 269 L CA 0.211 55.113 54.840 0.103 0.000 0.872 269 L CB -1.003 40.974 42.059 -0.137 0.000 0.992 269 L HN 0.644 nan 8.230 nan 0.000 0.447 270 G N 0.966 109.849 108.800 0.139 0.000 2.651 270 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.315 270 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.315 270 G C 0.591 175.517 174.900 0.044 0.000 1.258 270 G CA 0.571 45.690 45.100 0.031 0.000 1.002 270 G HN 0.302 nan 8.290 nan 0.000 0.551 271 D N 1.201 121.605 120.400 0.008 0.000 2.311 271 D HA 0.152 4.791 4.640 -0.002 0.000 0.212 271 D C 2.415 178.535 176.300 -0.300 0.000 0.972 271 D CA 1.596 55.507 54.000 -0.148 0.000 0.887 271 D CB -0.483 40.208 40.800 -0.182 0.000 0.915 271 D HN 0.805 nan 8.370 nan 0.000 0.497 272 A N 0.005 122.827 122.820 0.003 0.000 2.307 272 A HA 0.342 4.661 4.320 -0.002 0.000 0.218 272 A C 1.860 179.530 177.584 0.144 0.000 1.228 272 A CA 0.510 52.630 52.037 0.138 0.000 0.857 272 A CB 0.013 19.150 19.000 0.229 0.000 0.897 272 A HN 0.190 nan 8.150 nan 0.000 0.495 273 G N -0.441 108.429 108.800 0.117 0.000 3.434 273 G HA2 0.285 4.244 3.960 -0.002 0.000 0.258 273 G HA3 0.285 4.244 3.960 -0.002 0.000 0.258 273 G C -0.548 174.449 174.900 0.161 0.000 1.128 273 G CA -0.202 44.975 45.100 0.129 0.000 0.792 273 G HN 0.291 nan 8.290 nan 0.000 0.539 274 D N 0.058 120.588 120.400 0.217 0.000 2.225 274 D HA 0.497 5.136 4.640 -0.002 0.000 0.249 274 D C -0.714 175.687 176.300 0.168 0.000 1.052 274 D CA -0.338 53.785 54.000 0.204 0.000 0.909 274 D CB 2.116 43.093 40.800 0.295 0.000 1.186 274 D HN -0.019 nan 8.370 nan 0.000 0.431 275 F N 1.023 120.903 119.950 -0.115 0.000 2.697 275 F HA 0.642 5.168 4.527 -0.002 0.000 0.386 275 F C -0.808 174.826 175.800 -0.276 0.000 1.154 275 F CA -1.272 56.578 58.000 -0.250 0.000 1.108 275 F CB 1.141 40.029 39.000 -0.185 0.000 1.429 275 F HN 0.086 nan 8.300 nan 0.000 0.509 276 V N 0.455 119.705 119.914 -1.107 0.000 3.040 276 V HA 0.947 5.066 4.120 -0.002 0.000 0.312 276 V C -0.923 174.637 176.094 -0.889 0.000 1.115 276 V CA -0.025 61.779 62.300 -0.827 0.000 0.998 276 V CB 1.772 33.186 31.823 -0.682 0.000 1.042 276 V HN 1.115 nan 8.190 nan 0.000 0.433 277 G N 2.869 111.397 108.800 -0.454 0.000 2.742 277 G HA2 0.434 4.393 3.960 -0.002 0.000 0.296 277 G HA3 0.434 4.393 3.960 -0.002 0.000 0.296 277 G C -1.681 173.117 174.900 -0.170 0.000 1.436 277 G CA -0.811 44.102 45.100 -0.311 0.000 0.928 277 G HN 0.892 nan 8.290 nan 0.000 0.520 278 K N 0.565 120.889 120.400 -0.127 0.000 2.350 278 K HA 0.618 4.937 4.320 -0.002 0.000 0.279 278 K C 0.306 176.889 176.600 -0.029 0.000 1.027 278 K CA -0.174 56.072 56.287 -0.068 0.000 0.969 278 K CB 0.914 33.379 32.500 -0.059 0.000 0.954 278 K HN 0.652 nan 8.250 nan 0.000 0.474 279 A N 2.424 125.246 122.820 0.003 0.000 2.299 279 A HA 0.370 4.689 4.320 -0.002 0.000 0.332 279 A C -0.565 177.039 177.584 0.033 0.000 1.131 279 A CA -0.661 51.398 52.037 0.037 0.000 0.844 279 A CB 1.439 20.490 19.000 0.085 0.000 1.251 279 A HN 0.727 nan 8.150 nan 0.000 0.486 280 S N -0.030 115.693 115.700 0.038 0.000 2.601 280 S HA 0.344 4.812 4.470 -0.002 0.000 0.271 280 S C 0.802 175.429 174.600 0.046 0.000 1.305 280 S CA -0.476 57.740 58.200 0.026 0.000 1.022 280 S CB 0.192 63.396 63.200 0.007 0.000 0.940 280 S HN 0.495 nan 8.310 nan 0.000 0.525 281 M N 2.519 122.142 119.600 0.039 0.000 2.502 281 M HA 0.118 4.597 4.480 -0.002 0.000 0.243 281 M C 0.828 177.158 176.300 0.049 0.000 1.130 281 M CA 0.319 55.648 55.300 0.047 0.000 1.055 281 M CB -1.401 31.224 32.600 0.041 0.000 1.457 281 M HN 0.595 nan 8.290 nan 0.000 0.488 282 D N 1.043 121.465 120.400 0.037 0.000 2.133 282 D HA -0.135 4.504 4.640 -0.002 0.000 0.195 282 D C 2.066 178.400 176.300 0.055 0.000 0.997 282 D CA 1.819 55.843 54.000 0.039 0.000 0.840 282 D CB -0.433 40.373 40.800 0.010 0.000 0.947 282 D HN 0.441 nan 8.370 nan 0.000 0.452 283 G N 0.232 109.044 108.800 0.019 0.000 2.408 283 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.217 283 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.217 283 G C 1.822 176.782 174.900 0.100 0.000 1.150 283 G CA 0.728 45.846 45.100 0.029 0.000 0.776 283 G HN 0.259 nan 8.290 nan 0.000 0.542 284 V N 0.688 120.648 119.914 0.077 0.000 2.358 284 V HA -0.135 3.983 4.120 -0.002 0.000 0.246 284 V C 2.536 178.545 176.094 -0.142 0.000 1.047 284 V CA 2.061 64.334 62.300 -0.045 0.000 1.035 284 V CB -0.337 31.469 31.823 -0.028 0.000 0.658 284 V HN 0.550 nan 8.190 nan 0.000 0.452 285 E N 0.156 120.332 120.200 -0.041 0.000 2.058 285 E HA -0.332 4.017 4.350 -0.002 0.000 0.194 285 E C 2.202 178.721 176.600 -0.135 0.000 0.997 285 E CA 2.034 58.401 56.400 -0.055 0.000 0.801 285 E CB -0.225 29.525 29.700 0.083 0.000 0.746 285 E HN 0.804 nan 8.360 nan 0.000 0.450 286 H N 0.279 119.307 119.070 -0.070 0.000 2.290 286 H HA -0.117 4.438 4.556 -0.002 0.000 0.298 286 H C 2.261 177.572 175.328 -0.028 0.000 1.087 286 H CA 2.186 58.234 56.048 0.000 0.000 1.291 286 H CB -0.220 29.619 29.762 0.128 0.000 1.369 286 H HN 0.134 nan 8.280 nan 0.000 0.492 287 L N -0.184 121.066 121.223 0.046 0.000 2.012 287 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 287 L C 2.629 179.294 176.870 -0.341 0.000 1.073 287 L CA 1.354 56.101 54.840 -0.154 0.000 0.748 287 L CB -0.474 41.221 42.059 -0.607 0.000 0.891 287 L HN 0.353 nan 8.230 nan 0.000 0.431 288 L N -0.759 120.080 121.223 -0.640 0.000 2.017 288 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 288 L C 2.846 179.323 176.870 -0.654 0.000 1.073 288 L CA 1.398 55.822 54.840 -0.695 0.000 0.745 288 L CB -0.518 40.904 42.059 -1.061 0.000 0.894 288 L HN 0.268 nan 8.230 nan 0.000 0.432 289 R N -0.000 120.043 120.500 -0.761 0.000 2.062 289 R HA -0.128 4.211 4.340 -0.002 0.000 0.229 289 R C 2.015 178.199 176.300 -0.193 0.000 1.128 289 R CA 1.218 57.096 56.100 -0.371 0.000 0.960 289 R CB 0.075 30.268 30.300 -0.178 0.000 0.855 289 R HN 0.256 nan 8.270 nan 0.000 0.432 290 E N -0.390 119.648 120.200 -0.269 0.000 2.371 290 E HA -0.091 4.258 4.350 -0.002 0.000 0.194 290 E C -0.114 176.231 176.600 -0.425 0.000 1.012 290 E CA 0.701 56.893 56.400 -0.346 0.000 0.860 290 E CB 0.274 29.661 29.700 -0.522 0.000 0.811 290 E HN 0.440 nan 8.360 nan 0.000 0.502 291 Y N 0.942 121.248 120.300 0.011 0.000 2.553 291 Y HA 0.196 4.745 4.550 -0.002 0.000 0.369 291 Y C -1.519 174.466 175.900 0.142 0.000 0.964 291 Y CA -1.978 56.193 58.100 0.117 0.000 1.156 291 Y CB 1.049 39.656 38.460 0.244 0.000 1.218 291 Y HN -0.026 nan 8.280 nan 0.000 0.630 292 P HA -0.169 nan 4.420 nan 0.000 0.221 292 P C 0.070 177.447 177.300 0.129 0.000 1.145 292 P CA 1.494 64.678 63.100 0.139 0.000 0.795 292 P CB 0.358 32.110 31.700 0.086 0.000 0.775 293 N N -1.070 117.699 118.700 0.116 0.000 2.336 293 N HA 0.036 4.775 4.740 -0.002 0.000 0.189 293 N C 0.066 175.592 175.510 0.027 0.000 1.113 293 N CA -0.187 52.900 53.050 0.062 0.000 0.858 293 N CB -0.168 38.348 38.487 0.049 0.000 0.970 293 N HN 0.211 nan 8.380 nan 0.000 0.471 294 N N 0.429 119.162 118.700 0.055 0.000 2.430 294 N HA 0.293 5.032 4.740 -0.002 0.000 0.298 294 N C -0.964 174.399 175.510 -0.245 0.000 1.130 294 N CA -0.440 52.515 53.050 -0.158 0.000 0.894 294 N CB 1.400 39.722 38.487 -0.276 0.000 1.209 294 N HN -0.096 nan 8.380 nan 0.000 0.503 295 K N 1.077 121.222 120.400 -0.424 0.000 2.164 295 K HA 0.498 4.817 4.320 -0.002 0.000 0.258 295 K C -1.249 175.143 176.600 -0.347 0.000 0.951 295 K CA -0.452 55.679 56.287 -0.260 0.000 0.844 295 K CB 1.320 33.531 32.500 -0.483 0.000 1.099 295 K HN 0.354 nan 8.250 nan 0.000 0.435 296 F N 2.381 122.526 119.950 0.325 0.000 2.518 296 F HA 0.398 4.924 4.527 -0.002 0.000 0.323 296 F C -0.388 175.499 175.800 0.145 0.000 1.129 296 F CA -0.857 57.255 58.000 0.187 0.000 0.920 296 F CB 1.205 40.250 39.000 0.075 0.000 1.160 296 F HN 0.112 nan 8.300 nan 0.000 0.440 297 L N 4.379 125.702 121.223 0.167 0.000 2.296 297 L HA 0.774 5.113 4.340 -0.002 0.000 0.286 297 L C -0.883 176.043 176.870 0.094 0.000 1.023 297 L CA -0.776 54.097 54.840 0.055 0.000 0.812 297 L CB 1.613 43.557 42.059 -0.191 0.000 1.223 297 L HN 0.359 nan 8.230 nan 0.000 0.421 298 V N 1.921 121.868 119.914 0.056 0.000 2.789 298 V HA 0.624 4.743 4.120 -0.002 0.000 0.311 298 V C -0.349 175.402 176.094 -0.571 0.000 1.073 298 V CA -0.495 61.689 62.300 -0.193 0.000 0.921 298 V CB 2.315 34.045 31.823 -0.154 0.000 1.009 298 V HN 0.740 nan 8.190 nan 0.000 0.426 299 T N 5.152 119.265 114.554 -0.735 0.000 2.933 299 T HA 0.737 5.086 4.350 -0.002 0.000 0.305 299 T C -1.041 173.486 174.700 -0.289 0.000 1.092 299 T CA -0.399 61.249 62.100 -0.753 0.000 1.008 299 T CB 1.285 69.365 68.868 -1.313 0.000 1.102 299 T HN 0.557 nan 8.240 nan 0.000 0.469 300 M N 4.144 123.723 119.600 -0.034 0.000 2.602 300 M HA 0.464 4.943 4.480 -0.002 0.000 0.312 300 M C 0.109 176.590 176.300 0.302 0.000 1.181 300 M CA -0.856 54.533 55.300 0.147 0.000 0.910 300 M CB 2.274 34.896 32.600 0.037 0.000 1.723 300 M HN 0.501 nan 8.290 nan 0.000 0.459 301 L N 0.713 122.109 121.223 0.288 0.000 2.249 301 L HA 0.210 4.549 4.340 -0.002 0.000 0.207 301 L C 0.973 177.827 176.870 -0.027 0.000 1.090 301 L CA 1.178 56.050 54.840 0.053 0.000 0.802 301 L CB 0.250 42.166 42.059 -0.238 0.000 0.947 301 L HN 0.702 nan 8.230 nan 0.000 0.453 302 S N -0.601 115.079 115.700 -0.034 0.000 2.548 302 S HA 0.091 4.560 4.470 -0.002 0.000 0.277 302 S C 1.462 176.040 174.600 -0.037 0.000 1.315 302 S CA -0.395 57.760 58.200 -0.075 0.000 1.050 302 S CB 0.709 63.857 63.200 -0.087 0.000 0.918 302 S HN 0.378 nan 8.310 nan 0.000 0.497 303 R N 2.572 123.042 120.500 -0.049 0.000 2.105 303 R HA -0.103 4.236 4.340 -0.002 0.000 0.239 303 R C 0.886 177.174 176.300 -0.020 0.000 1.135 303 R CA 1.852 57.937 56.100 -0.025 0.000 0.967 303 R CB -0.188 30.091 30.300 -0.034 0.000 0.861 303 R HN 0.653 nan 8.270 nan 0.000 0.442 304 E N -0.150 120.030 120.200 -0.034 0.000 2.478 304 E HA -0.059 4.290 4.350 -0.002 0.000 0.198 304 E C 0.695 177.292 176.600 -0.005 0.000 1.046 304 E CA 0.767 57.153 56.400 -0.024 0.000 0.870 304 E CB -0.043 29.634 29.700 -0.039 0.000 0.818 304 E HN 0.492 nan 8.360 nan 0.000 0.527 305 N N -0.523 118.175 118.700 -0.004 0.000 2.299 305 N HA -0.025 4.714 4.740 -0.002 0.000 0.187 305 N C 1.221 176.735 175.510 0.007 0.000 1.099 305 N CA -0.133 52.921 53.050 0.006 0.000 0.867 305 N CB 0.364 38.853 38.487 0.003 0.000 0.974 305 N HN -0.016 nan 8.380 nan 0.000 0.477 306 Q N 0.399 120.205 119.800 0.010 0.000 2.050 306 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 306 Q C 1.810 177.805 176.000 -0.009 0.000 0.980 306 Q CA 1.397 57.197 55.803 -0.005 0.000 0.840 306 Q CB -0.787 27.951 28.738 -0.000 0.000 0.898 306 Q HN 0.578 nan 8.270 nan 0.000 0.424 307 H N 1.656 120.694 119.070 -0.053 0.000 2.321 307 H HA -0.111 4.444 4.556 -0.002 0.000 0.300 307 H C 1.744 177.040 175.328 -0.053 0.000 1.087 307 H CA 1.842 57.855 56.048 -0.059 0.000 1.319 307 H CB 0.334 30.067 29.762 -0.049 0.000 1.379 307 H HN 0.505 nan 8.280 nan 0.000 0.501 308 E N 0.504 120.723 120.200 0.032 0.000 2.204 308 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 308 E C 2.400 178.954 176.600 -0.077 0.000 0.989 308 E CA 0.795 57.184 56.400 -0.017 0.000 0.824 308 E CB -0.414 29.319 29.700 0.056 0.000 0.756 308 E HN 0.338 nan 8.360 nan 0.000 0.477 309 L N 1.473 122.652 121.223 -0.074 0.000 2.093 309 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 309 L C 2.278 179.078 176.870 -0.118 0.000 1.085 309 L CA 1.222 56.017 54.840 -0.076 0.000 0.755 309 L CB -0.264 41.749 42.059 -0.077 0.000 0.904 309 L HN 0.009 nan 8.230 nan 0.000 0.435 310 V N -1.052 118.749 119.914 -0.188 0.000 2.295 310 V HA -0.272 3.846 4.120 -0.002 0.000 0.246 310 V C 2.516 178.482 176.094 -0.214 0.000 1.049 310 V CA 1.702 63.862 62.300 -0.233 0.000 1.024 310 V CB -0.575 31.059 31.823 -0.315 0.000 0.648 310 V HN 0.352 nan 8.190 nan 0.000 0.447 311 V N -0.331 119.427 119.914 -0.261 0.000 2.407 311 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 311 V C 2.366 178.400 176.094 -0.101 0.000 1.055 311 V CA 1.903 64.088 62.300 -0.192 0.000 1.049 311 V CB -0.628 31.085 31.823 -0.184 0.000 0.662 311 V HN 0.488 nan 8.190 nan 0.000 0.455 312 L N 0.913 122.105 121.223 -0.053 0.000 2.083 312 L HA -0.046 4.293 4.340 -0.002 0.000 0.209 312 L C 2.445 179.353 176.870 0.064 0.000 1.083 312 L CA 2.193 57.058 54.840 0.043 0.000 0.752 312 L CB -0.937 41.170 42.059 0.080 0.000 0.899 312 L HN 0.234 nan 8.230 nan 0.000 0.433 313 A N -0.666 122.156 122.820 0.004 0.000 1.972 313 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 313 A C 2.381 179.957 177.584 -0.013 0.000 1.169 313 A CA 1.491 53.537 52.037 0.016 0.000 0.635 313 A CB -0.512 18.469 19.000 -0.032 0.000 0.810 313 A HN 0.488 nan 8.150 nan 0.000 0.446 314 R N -0.480 119.980 120.500 -0.066 0.000 2.148 314 R HA -0.065 4.274 4.340 -0.002 0.000 0.227 314 R C 1.642 177.859 176.300 -0.138 0.000 1.103 314 R CA 1.185 57.233 56.100 -0.088 0.000 0.983 314 R CB -0.077 30.161 30.300 -0.103 0.000 0.874 314 R HN 0.327 nan 8.270 nan 0.000 0.451 315 K N -0.197 120.076 120.400 -0.212 0.000 2.186 315 K HA 0.051 4.370 4.320 -0.002 0.000 0.202 315 K C 0.110 176.276 176.600 -0.724 0.000 1.052 315 K CA 0.824 56.798 56.287 -0.521 0.000 0.965 315 K CB 0.290 32.337 32.500 -0.756 0.000 0.746 315 K HN 0.012 nan 8.250 nan 0.000 0.457 316 F N 0.663 120.625 119.950 0.019 0.000 2.507 316 F HA 0.139 4.665 4.527 -0.002 0.000 0.328 316 F C 1.204 177.052 175.800 0.080 0.000 1.136 316 F CA -0.899 57.131 58.000 0.050 0.000 0.930 316 F CB 1.809 40.842 39.000 0.054 0.000 1.166 316 F HN -0.138 nan 8.300 nan 0.000 0.436 317 S N 0.248 116.104 115.700 0.260 0.000 2.522 317 S HA -0.138 4.331 4.470 -0.002 0.000 0.227 317 S C 1.142 175.939 174.600 0.329 0.000 0.986 317 S CA 0.759 59.097 58.200 0.229 0.000 0.929 317 S CB -0.453 62.849 63.200 0.169 0.000 0.769 317 S HN 0.696 nan 8.310 nan 0.000 0.529 318 N N 1.264 120.183 118.700 0.366 0.000 2.370 318 N HA 0.124 4.863 4.740 -0.002 0.000 0.198 318 N C -0.137 175.703 175.510 0.549 0.000 1.156 318 N CA -0.224 53.084 53.050 0.431 0.000 0.839 318 N CB -0.247 38.443 38.487 0.339 0.000 0.989 318 N HN 0.478 nan 8.380 nan 0.000 0.468 319 L N 0.656 122.110 121.223 0.384 0.000 2.333 319 L HA 0.621 4.960 4.340 -0.002 0.000 0.280 319 L C -1.027 175.823 176.870 -0.033 0.000 1.004 319 L CA -0.772 54.203 54.840 0.224 0.000 0.820 319 L CB 1.691 43.854 42.059 0.173 0.000 1.247 319 L HN 0.048 nan 8.230 nan 0.000 0.416 320 M N 7.301 126.710 119.600 -0.320 0.000 2.134 320 M HA 0.544 5.023 4.480 -0.002 0.000 0.310 320 M C -1.161 175.025 176.300 -0.191 0.000 0.966 320 M CA -0.746 54.234 55.300 -0.533 0.000 0.922 320 M CB 1.181 32.896 32.600 -1.476 0.000 1.537 320 M HN 0.535 nan 8.290 nan 0.000 0.424 321 I N 2.740 123.270 120.570 -0.067 0.000 2.428 321 I HA 0.823 4.991 4.170 -0.002 0.000 0.296 321 I C -1.307 174.870 176.117 0.100 0.000 0.985 321 I CA -0.719 60.563 61.300 -0.030 0.000 1.260 321 I CB 1.063 39.018 38.000 -0.076 0.000 1.389 321 I HN 0.774 nan 8.210 nan 0.000 0.484 322 F N 2.844 122.760 119.950 -0.056 0.000 2.601 322 F HA 0.912 5.438 4.527 -0.002 0.000 0.309 322 F C 0.144 176.000 175.800 0.094 0.000 1.089 322 F CA -0.383 57.618 58.000 0.002 0.000 0.940 322 F CB 0.842 39.785 39.000 -0.095 0.000 1.273 322 F HN 1.061 nan 8.300 nan 0.000 0.450 323 G N 0.606 109.600 108.800 0.324 0.000 2.939 323 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.278 323 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.278 323 G C -1.093 173.902 174.900 0.159 0.000 1.487 323 G CA -0.480 44.825 45.100 0.342 0.000 0.935 323 G HN 1.346 nan 8.290 nan 0.000 0.553 324 C N 0.011 119.385 119.300 0.123 0.000 2.492 324 C HA 0.415 4.874 4.460 -0.002 0.000 0.284 324 C C 0.203 175.310 174.990 0.196 0.000 1.082 324 C CA -0.730 58.363 59.018 0.124 0.000 1.555 324 C CB -0.641 27.143 27.740 0.073 0.000 1.798 324 C HN 0.642 nan 8.230 nan 0.000 0.413 325 W N 4.497 125.859 121.300 0.103 0.000 2.303 325 W HA 0.380 5.039 4.660 -0.002 0.000 0.318 325 W C 0.771 177.452 176.519 0.271 0.000 1.362 325 W CA 0.182 57.659 57.345 0.220 0.000 1.234 325 W CB 0.086 29.697 29.460 0.252 0.000 1.248 325 W HN 0.851 nan 8.180 nan 0.000 0.546 326 W N 4.258 125.532 121.300 -0.043 0.000 2.351 326 W HA -0.458 4.201 4.660 -0.002 0.000 0.308 326 W C 1.393 177.698 176.519 -0.356 0.000 1.817 326 W CA 2.261 59.367 57.345 -0.399 0.000 1.945 326 W CB -2.179 26.570 29.460 -1.184 0.000 0.927 326 W HN 0.374 nan 8.180 nan 0.000 0.458 327 F N 0.834 120.773 119.950 -0.017 0.000 2.641 327 F HA -0.095 4.431 4.527 -0.002 0.000 0.298 327 F C 2.365 178.143 175.800 -0.037 0.000 1.146 327 F CA 1.644 59.561 58.000 -0.138 0.000 1.464 327 F CB -0.796 37.980 39.000 -0.374 0.000 1.101 327 F HN -0.148 nan 8.300 nan 0.000 0.585 328 M N -1.264 118.417 119.600 0.136 0.000 2.509 328 M HA 0.064 4.543 4.480 -0.002 0.000 0.250 328 M C 0.765 177.143 176.300 0.130 0.000 1.132 328 M CA 0.502 55.875 55.300 0.123 0.000 1.080 328 M CB -0.841 31.836 32.600 0.128 0.000 1.408 328 M HN -0.045 nan 8.290 nan 0.000 0.484 329 N N 2.801 121.598 118.700 0.161 0.000 3.111 329 N HA 0.062 4.801 4.740 -0.002 0.000 0.302 329 N C -1.143 174.477 175.510 0.183 0.000 1.317 329 N CA 0.150 53.291 53.050 0.151 0.000 1.151 329 N CB -0.165 38.414 38.487 0.155 0.000 1.456 329 N HN 0.179 nan 8.380 nan 0.000 0.547 330 N N -0.058 118.732 118.700 0.149 0.000 2.238 330 N HA 0.250 4.989 4.740 -0.002 0.000 0.302 330 N C -2.013 173.560 175.510 0.105 0.000 1.072 330 N CA -1.354 51.780 53.050 0.141 0.000 0.792 330 N CB 2.232 40.792 38.487 0.122 0.000 1.425 330 N HN -0.023 nan 8.380 nan 0.000 0.478 331 P HA -0.232 nan 4.420 nan 0.000 0.217 331 P C 1.174 178.509 177.300 0.058 0.000 1.158 331 P CA 1.598 64.742 63.100 0.074 0.000 0.887 331 P CB 0.518 32.248 31.700 0.050 0.000 0.792 332 E N -0.772 119.456 120.200 0.047 0.000 2.077 332 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 332 E C 1.822 178.444 176.600 0.037 0.000 0.989 332 E CA 1.300 57.721 56.400 0.035 0.000 0.800 332 E CB -0.825 28.890 29.700 0.025 0.000 0.746 332 E HN 0.056 nan 8.360 nan 0.000 0.452 333 I N 0.458 121.056 120.570 0.046 0.000 2.277 333 I HA -0.136 4.033 4.170 -0.002 0.000 0.243 333 I C 2.404 178.551 176.117 0.050 0.000 1.094 333 I CA 0.816 62.143 61.300 0.044 0.000 1.393 333 I CB -1.038 36.994 38.000 0.054 0.000 1.078 333 I HN 0.190 nan 8.210 nan 0.000 0.417 334 I N 1.307 121.916 120.570 0.065 0.000 2.194 334 I HA -0.368 3.801 4.170 -0.002 0.000 0.246 334 I C 2.380 178.536 176.117 0.065 0.000 1.093 334 I CA 1.852 63.194 61.300 0.070 0.000 1.355 334 I CB -0.565 37.486 38.000 0.084 0.000 1.046 334 I HN 0.319 nan 8.210 nan 0.000 0.413 335 N N 1.151 119.886 118.700 0.059 0.000 2.058 335 N HA -0.264 4.475 4.740 -0.002 0.000 0.191 335 N C 1.855 177.387 175.510 0.036 0.000 1.037 335 N CA 1.965 55.046 53.050 0.052 0.000 0.848 335 N CB -0.160 38.355 38.487 0.047 0.000 1.021 335 N HN 0.524 nan 8.380 nan 0.000 0.422 336 E N -0.159 120.057 120.200 0.026 0.000 2.110 336 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 336 E C 2.022 178.623 176.600 0.002 0.000 0.988 336 E CA 1.079 57.487 56.400 0.013 0.000 0.804 336 E CB -0.368 29.338 29.700 0.011 0.000 0.745 336 E HN 0.430 nan 8.360 nan 0.000 0.458 337 M N 0.956 120.559 119.600 0.005 0.000 2.067 337 M HA -0.105 4.374 4.480 -0.002 0.000 0.260 337 M C 2.373 178.639 176.300 -0.056 0.000 1.069 337 M CA 2.126 57.412 55.300 -0.022 0.000 1.117 337 M CB -0.330 32.271 32.600 0.000 0.000 1.334 337 M HN 0.152 nan 8.290 nan 0.000 0.407 338 T N 0.047 114.605 114.554 0.006 0.000 2.788 338 T HA -0.129 4.220 4.350 -0.002 0.000 0.268 338 T C 1.822 176.521 174.700 -0.002 0.000 1.044 338 T CA 1.241 63.369 62.100 0.048 0.000 1.139 338 T CB -0.254 68.689 68.868 0.124 0.000 0.867 338 T HN 0.359 nan 8.240 nan 0.000 0.454 339 R N 0.293 120.789 120.500 -0.007 0.000 2.073 339 R HA 0.158 4.496 4.340 -0.002 0.000 0.229 339 R C 2.602 178.865 176.300 -0.062 0.000 1.120 339 R CA 1.098 57.188 56.100 -0.017 0.000 0.967 339 R CB -0.258 30.042 30.300 0.000 0.000 0.862 339 R HN 0.383 nan 8.270 nan 0.000 0.436 340 M N -0.172 119.381 119.600 -0.078 0.000 2.117 340 M HA -0.151 4.328 4.480 -0.002 0.000 0.262 340 M C 2.208 178.384 176.300 -0.207 0.000 1.065 340 M CA 1.704 56.948 55.300 -0.092 0.000 1.114 340 M CB -0.205 32.366 32.600 -0.049 0.000 1.361 340 M HN 0.074 nan 8.290 nan 0.000 0.408 341 R N -0.099 120.190 120.500 -0.353 0.000 2.073 341 R HA -0.126 4.212 4.340 -0.002 0.000 0.234 341 R C 2.231 178.173 176.300 -0.597 0.000 1.134 341 R CA 1.679 57.359 56.100 -0.700 0.000 0.952 341 R CB -0.391 29.095 30.300 -1.356 0.000 0.850 341 R HN 0.365 nan 8.270 nan 0.000 0.433 342 M N 0.887 120.295 119.600 -0.320 0.000 2.175 342 M HA -0.156 4.323 4.480 -0.002 0.000 0.264 342 M C 1.505 177.776 176.300 -0.049 0.000 1.063 342 M CA 1.690 56.991 55.300 0.001 0.000 1.119 342 M CB 0.146 32.813 32.600 0.111 0.000 1.377 342 M HN 0.112 nan 8.290 nan 0.000 0.415 343 E N -0.281 119.871 120.200 -0.080 0.000 2.150 343 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 343 E C 1.710 178.267 176.600 -0.071 0.000 0.985 343 E CA 1.301 57.664 56.400 -0.062 0.000 0.814 343 E CB -0.052 29.619 29.700 -0.048 0.000 0.752 343 E HN 0.605 nan 8.360 nan 0.000 0.466 344 M N -0.399 119.137 119.600 -0.107 0.000 2.414 344 M HA 0.135 4.614 4.480 -0.002 0.000 0.251 344 M C 1.215 177.457 176.300 -0.097 0.000 1.116 344 M CA 0.379 55.615 55.300 -0.107 0.000 1.056 344 M CB 0.806 33.319 32.600 -0.145 0.000 1.388 344 M HN 0.039 nan 8.290 nan 0.000 0.487 345 L N -1.430 119.737 121.223 -0.093 0.000 3.086 345 L HA 0.412 4.751 4.340 -0.002 0.000 0.274 345 L C 1.286 178.199 176.870 0.072 0.000 1.184 345 L CA -0.046 54.781 54.840 -0.021 0.000 1.002 345 L CB 0.220 42.257 42.059 -0.036 0.000 1.383 345 L HN 0.426 nan 8.230 nan 0.000 0.582 346 G N 2.020 110.852 108.800 0.053 0.000 2.602 346 G HA2 -0.438 3.521 3.960 -0.002 0.000 0.310 346 G HA3 -0.438 3.521 3.960 -0.002 0.000 0.310 346 G C 0.779 175.786 174.900 0.178 0.000 1.183 346 G CA 0.915 46.054 45.100 0.065 0.000 0.979 346 G HN 0.331 nan 8.290 nan 0.000 0.545 347 T N -2.035 112.580 114.554 0.102 0.000 3.129 347 T HA 0.494 4.843 4.350 -0.002 0.000 0.267 347 T C 1.397 176.100 174.700 0.006 0.000 1.018 347 T CA 1.170 63.280 62.100 0.017 0.000 0.903 347 T CB 0.152 68.998 68.868 -0.038 0.000 1.067 347 T HN 1.650 nan 8.240 nan 0.000 0.549 348 S N 1.725 117.514 115.700 0.147 0.000 3.456 348 S HA 0.517 4.986 4.470 -0.002 0.000 0.229 348 S C -0.093 174.632 174.600 0.209 0.000 1.416 348 S CA -1.091 57.181 58.200 0.120 0.000 1.197 348 S CB -1.608 61.650 63.200 0.097 0.000 1.201 348 S HN 0.679 nan 8.310 nan 0.000 0.479 349 F N -2.181 117.739 119.950 -0.050 0.000 2.779 349 F HA 0.692 5.218 4.527 -0.002 0.000 0.316 349 F C -1.563 174.206 175.800 -0.051 0.000 1.164 349 F CA -1.786 56.177 58.000 -0.062 0.000 0.924 349 F CB 0.833 39.795 39.000 -0.063 0.000 1.348 349 F HN -0.059 nan 8.300 nan 0.000 0.467 350 I N 2.985 123.568 120.570 0.022 0.000 2.388 350 I HA 0.283 4.452 4.170 -0.002 0.000 0.281 350 I C -1.653 174.509 176.117 0.074 0.000 1.046 350 I CA -1.954 59.308 61.300 -0.064 0.000 1.187 350 I CB 1.640 39.683 38.000 0.073 0.000 1.351 350 I HN 0.444 nan 8.210 nan 0.000 0.472 351 P HA -0.179 nan 4.420 nan 0.000 0.216 351 P C 0.334 177.715 177.300 0.135 0.000 1.150 351 P CA 1.446 64.609 63.100 0.104 0.000 0.843 351 P CB 0.478 32.109 31.700 -0.115 0.000 0.787 352 Q N -1.466 118.415 119.800 0.135 0.000 2.575 352 Q HA 0.352 4.691 4.340 -0.002 0.000 0.290 352 Q C -1.246 174.933 176.000 0.300 0.000 0.963 352 Q CA -0.775 55.117 55.803 0.148 0.000 0.783 352 Q CB 1.234 29.972 28.738 -0.001 0.000 1.467 352 Q HN 0.268 nan 8.270 nan 0.000 0.402 353 H N -0.899 118.205 119.070 0.057 0.000 2.980 353 H HA 0.502 5.056 4.556 -0.002 0.000 0.367 353 H C -0.521 174.692 175.328 -0.191 0.000 1.206 353 H CA -0.148 55.959 56.048 0.099 0.000 1.126 353 H CB 1.497 31.376 29.762 0.194 0.000 1.838 353 H HN 0.686 nan 8.280 nan 0.000 0.552 354 S N -0.088 115.490 115.700 -0.204 0.000 2.421 354 S HA -0.081 4.388 4.470 -0.002 0.000 0.224 354 S C 0.534 174.994 174.600 -0.233 0.000 1.035 354 S CA 0.902 58.840 58.200 -0.437 0.000 0.953 354 S CB -0.237 62.742 63.200 -0.367 0.000 0.810 354 S HN 0.768 nan 8.310 nan 0.000 0.497 355 D N 1.083 121.475 120.400 -0.014 0.000 3.041 355 D HA -0.140 4.498 4.640 -0.002 0.000 0.220 355 D C 0.157 176.442 176.300 -0.026 0.000 1.157 355 D CA 0.906 54.929 54.000 0.038 0.000 0.876 355 D CB -1.629 39.318 40.800 0.246 0.000 1.107 355 D HN 0.799 nan 8.370 nan 0.000 0.422 356 A N 0.210 122.950 122.820 -0.134 0.000 2.548 356 A HA 0.174 4.492 4.320 -0.002 0.000 0.247 356 A C 1.430 178.968 177.584 -0.076 0.000 1.067 356 A CA 0.683 52.611 52.037 -0.181 0.000 0.757 356 A CB 0.322 19.227 19.000 -0.158 0.000 0.996 356 A HN 0.341 nan 8.150 nan 0.000 0.504 357 R N 1.369 121.793 120.500 -0.126 0.000 2.254 357 R HA 0.205 4.544 4.340 -0.002 0.000 0.193 357 R C -0.612 175.688 176.300 0.000 0.000 0.929 357 R CA 0.338 56.442 56.100 0.008 0.000 1.038 357 R CB 0.613 30.953 30.300 0.067 0.000 1.009 357 R HN 0.527 nan 8.270 nan 0.000 0.512 358 V N 1.601 121.447 119.914 -0.113 0.000 2.487 358 V HA 0.039 4.158 4.120 -0.002 0.000 0.298 358 V C 0.824 176.916 176.094 -0.004 0.000 1.028 358 V CA -0.455 61.825 62.300 -0.033 0.000 0.860 358 V CB 1.879 33.642 31.823 -0.099 0.000 0.991 358 V HN 0.067 nan 8.190 nan 0.000 0.427 359 L N 4.638 125.927 121.223 0.110 0.000 2.030 359 L HA -0.226 4.113 4.340 -0.002 0.000 0.222 359 L C 2.169 179.094 176.870 0.091 0.000 1.082 359 L CA 2.374 57.288 54.840 0.123 0.000 0.785 359 L CB -0.369 41.804 42.059 0.189 0.000 0.895 359 L HN 0.817 nan 8.230 nan 0.000 0.439 360 E N -0.684 119.588 120.200 0.120 0.000 2.265 360 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 360 E C 2.126 178.751 176.600 0.042 0.000 0.996 360 E CA 0.997 57.465 56.400 0.113 0.000 0.832 360 E CB -0.267 29.530 29.700 0.162 0.000 0.756 360 E HN 0.661 nan 8.360 nan 0.000 0.491 361 Q N 0.016 119.786 119.800 -0.050 0.000 2.297 361 Q HA -0.136 4.203 4.340 -0.002 0.000 0.208 361 Q C 1.916 177.730 176.000 -0.309 0.000 0.981 361 Q CA 0.736 56.410 55.803 -0.214 0.000 0.876 361 Q CB -0.198 28.292 28.738 -0.413 0.000 0.921 361 Q HN 0.373 nan 8.270 nan 0.000 0.446 362 L N 0.208 121.366 121.223 -0.107 0.000 2.127 362 L HA -0.232 4.106 4.340 -0.002 0.000 0.211 362 L C 2.191 179.115 176.870 0.090 0.000 1.089 362 L CA 1.024 55.884 54.840 0.034 0.000 0.757 362 L CB -0.462 41.675 42.059 0.130 0.000 0.899 362 L HN 0.295 nan 8.230 nan 0.000 0.434 363 I N -0.797 119.807 120.570 0.056 0.000 2.113 363 I HA -0.348 3.821 4.170 -0.002 0.000 0.238 363 I C 2.673 178.843 176.117 0.088 0.000 1.070 363 I CA 1.844 63.206 61.300 0.103 0.000 1.332 363 I CB -0.566 37.492 38.000 0.097 0.000 1.044 363 I HN 0.276 nan 8.210 nan 0.000 0.402 364 Y N 1.586 121.810 120.300 -0.126 0.000 2.220 364 Y HA -0.064 4.484 4.550 -0.002 0.000 0.291 364 Y C 2.309 177.941 175.900 -0.447 0.000 1.129 364 Y CA 0.835 58.701 58.100 -0.390 0.000 1.161 364 Y CB -0.704 37.461 38.460 -0.493 0.000 0.997 364 Y HN -0.121 nan 8.280 nan 0.000 0.522 365 K N 0.409 120.278 120.400 -0.886 0.000 2.020 365 K HA -0.228 4.091 4.320 -0.002 0.000 0.212 365 K C 1.808 178.104 176.600 -0.508 0.000 1.050 365 K CA 2.220 58.016 56.287 -0.818 0.000 0.929 365 K CB -1.123 30.798 32.500 -0.964 0.000 0.714 365 K HN 0.575 nan 8.250 nan 0.000 0.443 366 W N 0.281 121.528 121.300 -0.089 0.000 2.436 366 W HA -0.091 4.568 4.660 -0.002 0.000 0.284 366 W C 2.452 179.025 176.519 0.090 0.000 1.225 366 W CA 0.633 57.989 57.345 0.019 0.000 1.271 366 W CB -0.325 29.127 29.460 -0.013 0.000 1.114 366 W HN 0.332 nan 8.180 nan 0.000 0.559 367 H N -0.384 118.799 119.070 0.188 0.000 2.326 367 H HA -0.139 4.416 4.556 -0.002 0.000 0.301 367 H C 1.829 177.332 175.328 0.291 0.000 1.081 367 H CA 2.283 58.456 56.048 0.209 0.000 1.334 367 H CB -0.598 29.278 29.762 0.189 0.000 1.385 367 H HN 0.293 nan 8.280 nan 0.000 0.504 368 H N -0.655 118.652 119.070 0.395 0.000 2.353 368 H HA -0.061 4.494 4.556 -0.002 0.000 0.300 368 H C 2.468 177.908 175.328 0.187 0.000 1.090 368 H CA 0.989 57.212 56.048 0.292 0.000 1.327 368 H CB 0.428 30.343 29.762 0.255 0.000 1.383 368 H HN 0.271 nan 8.280 nan 0.000 0.508 369 S N 0.403 116.260 115.700 0.263 0.000 2.377 369 S HA -0.067 4.402 4.470 -0.002 0.000 0.223 369 S C 1.906 176.674 174.600 0.279 0.000 1.030 369 S CA 0.659 58.978 58.200 0.198 0.000 0.970 369 S CB 0.070 63.306 63.200 0.059 0.000 0.830 369 S HN 0.331 nan 8.310 nan 0.000 0.473 370 K N 1.532 122.122 120.400 0.317 0.000 2.057 370 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 370 K C 2.570 179.277 176.600 0.180 0.000 1.049 370 K CA 1.604 58.060 56.287 0.282 0.000 0.931 370 K CB -0.303 32.265 32.500 0.113 0.000 0.714 370 K HN 0.482 nan 8.250 nan 0.000 0.440 371 S N 1.114 116.889 115.700 0.125 0.000 2.368 371 S HA -0.145 4.324 4.470 -0.002 0.000 0.225 371 S C 2.034 176.708 174.600 0.124 0.000 1.030 371 S CA 1.028 59.285 58.200 0.095 0.000 0.999 371 S CB -0.553 62.703 63.200 0.094 0.000 0.844 371 S HN 0.200 nan 8.310 nan 0.000 0.459 372 I N 1.376 122.034 120.570 0.147 0.000 2.202 372 I HA -0.091 4.078 4.170 -0.002 0.000 0.242 372 I C 2.431 178.634 176.117 0.143 0.000 1.091 372 I CA 1.246 62.624 61.300 0.131 0.000 1.368 372 I CB -0.388 37.688 38.000 0.127 0.000 1.058 372 I HN 0.263 nan 8.210 nan 0.000 0.410 373 I N 0.827 121.511 120.570 0.190 0.000 2.286 373 I HA -0.294 3.875 4.170 -0.002 0.000 0.248 373 I C 2.803 179.036 176.117 0.192 0.000 1.115 373 I CA 1.281 62.704 61.300 0.205 0.000 1.392 373 I CB -0.476 37.710 38.000 0.310 0.000 1.065 373 I HN 0.191 nan 8.210 nan 0.000 0.418 374 A N 0.492 123.429 122.820 0.194 0.000 1.883 374 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 374 A C 2.247 179.911 177.584 0.133 0.000 1.186 374 A CA 1.609 53.743 52.037 0.162 0.000 0.624 374 A CB -0.459 18.614 19.000 0.121 0.000 0.822 374 A HN 0.331 nan 8.150 nan 0.000 0.444 375 E N -0.104 120.163 120.200 0.112 0.000 2.085 375 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 375 E C 2.244 178.894 176.600 0.083 0.000 0.994 375 E CA 1.369 57.824 56.400 0.092 0.000 0.801 375 E CB -0.746 29.002 29.700 0.079 0.000 0.743 375 E HN 0.400 nan 8.360 nan 0.000 0.453 376 V N 1.606 121.569 119.914 0.082 0.000 2.295 376 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 376 V C 2.601 178.713 176.094 0.029 0.000 1.049 376 V CA 1.427 63.761 62.300 0.057 0.000 1.024 376 V CB -0.586 31.278 31.823 0.068 0.000 0.648 376 V HN 0.187 nan 8.190 nan 0.000 0.447 377 L N -0.702 120.544 121.223 0.038 0.000 2.042 377 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 377 L C 2.377 179.283 176.870 0.060 0.000 1.076 377 L CA 1.762 56.577 54.840 -0.042 0.000 0.749 377 L CB -0.505 41.603 42.059 0.082 0.000 0.893 377 L HN 0.272 nan 8.230 nan 0.000 0.432 378 I N -0.385 120.282 120.570 0.162 0.000 2.163 378 I HA -0.328 3.841 4.170 -0.002 0.000 0.243 378 I C 2.176 178.380 176.117 0.144 0.000 1.085 378 I CA 1.308 62.727 61.300 0.198 0.000 1.347 378 I CB -0.447 37.638 38.000 0.141 0.000 1.044 378 I HN 0.289 nan 8.210 nan 0.000 0.408 379 D N 0.897 121.347 120.400 0.084 0.000 2.097 379 D HA -0.172 4.467 4.640 -0.002 0.000 0.195 379 D C 2.190 178.517 176.300 0.044 0.000 0.989 379 D CA 1.354 55.390 54.000 0.060 0.000 0.827 379 D CB -0.113 40.711 40.800 0.040 0.000 0.966 379 D HN 0.133 nan 8.370 nan 0.000 0.456 380 K N -0.152 120.243 120.400 -0.009 0.000 2.057 380 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 380 K C 2.068 178.660 176.600 -0.013 0.000 1.050 380 K CA 0.684 56.934 56.287 -0.062 0.000 0.935 380 K CB -0.589 31.813 32.500 -0.164 0.000 0.715 380 K HN 0.215 nan 8.250 nan 0.000 0.439 381 Y N 0.894 121.226 120.300 0.054 0.000 2.200 381 Y HA -0.173 4.376 4.550 -0.002 0.000 0.290 381 Y C 2.105 178.051 175.900 0.075 0.000 1.137 381 Y CA 1.320 59.462 58.100 0.070 0.000 1.163 381 Y CB -0.703 37.807 38.460 0.082 0.000 0.988 381 Y HN 0.169 nan 8.280 nan 0.000 0.518 382 D N -0.224 120.312 120.400 0.227 0.000 2.117 382 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 382 D C 1.602 177.972 176.300 0.118 0.000 0.987 382 D CA 1.557 55.647 54.000 0.150 0.000 0.829 382 D CB -0.118 40.749 40.800 0.112 0.000 0.961 382 D HN 0.176 nan 8.370 nan 0.000 0.460 383 D N -0.192 120.264 120.400 0.093 0.000 2.144 383 D HA -0.123 4.515 4.640 -0.002 0.000 0.199 383 D C 2.192 178.538 176.300 0.077 0.000 0.984 383 D CA 1.021 55.060 54.000 0.066 0.000 0.834 383 D CB -0.275 40.546 40.800 0.035 0.000 0.955 383 D HN 0.559 nan 8.370 nan 0.000 0.465 384 I N -2.116 118.513 120.570 0.098 0.000 2.617 384 I HA -0.051 4.117 4.170 -0.002 0.000 0.256 384 I C 2.247 178.489 176.117 0.208 0.000 1.167 384 I CA 0.465 61.834 61.300 0.114 0.000 1.469 384 I CB -0.362 37.662 38.000 0.040 0.000 1.098 384 I HN -0.116 nan 8.210 nan 0.000 0.436 385 L N 0.710 122.055 121.223 0.204 0.000 2.093 385 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 385 L C 2.739 179.689 176.870 0.133 0.000 1.085 385 L CA 1.157 56.108 54.840 0.185 0.000 0.755 385 L CB -0.535 41.611 42.059 0.146 0.000 0.904 385 L HN 0.316 nan 8.230 nan 0.000 0.435 386 Q N -0.462 119.403 119.800 0.109 0.000 2.364 386 Q HA -0.064 4.275 4.340 -0.002 0.000 0.207 386 Q C 2.068 178.117 176.000 0.083 0.000 0.970 386 Q CA 1.246 57.098 55.803 0.081 0.000 0.888 386 Q CB -0.110 28.668 28.738 0.066 0.000 0.951 386 Q HN 0.486 nan 8.270 nan 0.000 0.469 387 A N -0.808 122.075 122.820 0.105 0.000 2.218 387 A HA 0.373 4.692 4.320 -0.002 0.000 0.209 387 A C 1.482 179.144 177.584 0.130 0.000 1.168 387 A CA 1.050 53.149 52.037 0.104 0.000 0.804 387 A CB 0.125 19.184 19.000 0.099 0.000 0.834 387 A HN 0.386 nan 8.150 nan 0.000 0.482 388 G N -2.717 106.169 108.800 0.144 0.000 2.201 388 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.212 388 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.212 388 G C 0.075 175.076 174.900 0.168 0.000 0.994 388 G CA -0.046 45.131 45.100 0.128 0.000 0.644 388 G HN 0.556 nan 8.290 nan 0.000 0.508 389 W N 2.138 123.459 121.300 0.034 0.000 2.170 389 W HA 0.572 5.230 4.660 -0.002 0.000 0.336 389 W C -0.432 176.106 176.519 0.033 0.000 1.283 389 W CA 0.412 57.779 57.345 0.037 0.000 1.224 389 W CB 0.570 30.061 29.460 0.053 0.000 1.132 389 W HN 0.210 nan 8.180 nan 0.000 0.571 390 E N 3.864 123.819 120.200 -0.409 0.000 2.141 390 E HA 0.208 4.557 4.350 -0.002 0.000 0.259 390 E C -0.816 175.649 176.600 -0.226 0.000 0.883 390 E CA -0.602 55.661 56.400 -0.227 0.000 0.744 390 E CB 1.995 31.555 29.700 -0.232 0.000 1.150 390 E HN 0.061 nan 8.360 nan 0.000 0.420 391 V N 3.065 123.002 119.914 0.039 0.000 2.498 391 V HA 0.164 4.283 4.120 -0.002 0.000 0.279 391 V C 0.763 176.830 176.094 -0.045 0.000 1.048 391 V CA -0.468 61.876 62.300 0.072 0.000 0.967 391 V CB 1.086 32.936 31.823 0.045 0.000 0.988 391 V HN 0.728 nan 8.190 nan 0.000 0.473 392 T N 0.437 114.969 114.554 -0.036 0.000 2.918 392 T HA 0.291 4.640 4.350 -0.002 0.000 0.283 392 T C 0.931 175.593 174.700 -0.063 0.000 1.001 392 T CA -0.383 61.686 62.100 -0.050 0.000 1.041 392 T CB 1.504 70.352 68.868 -0.034 0.000 1.028 392 T HN 0.758 nan 8.240 nan 0.000 0.511 393 E N 0.062 120.228 120.200 -0.057 0.000 2.204 393 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 393 E C 1.638 178.220 176.600 -0.030 0.000 0.990 393 E CA 0.888 57.254 56.400 -0.055 0.000 0.821 393 E CB 0.074 29.750 29.700 -0.040 0.000 0.750 393 E HN 0.639 nan 8.360 nan 0.000 0.477 394 E N 0.650 120.841 120.200 -0.014 0.000 2.107 394 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 394 E C 1.819 178.434 176.600 0.025 0.000 0.982 394 E CA 0.861 57.264 56.400 0.006 0.000 0.809 394 E CB -0.034 29.670 29.700 0.007 0.000 0.756 394 E HN 0.451 nan 8.360 nan 0.000 0.459 395 E N 0.477 120.695 120.200 0.029 0.000 2.106 395 E HA -0.081 4.267 4.350 -0.002 0.000 0.192 395 E C 2.241 178.890 176.600 0.081 0.000 0.984 395 E CA 0.531 56.974 56.400 0.073 0.000 0.806 395 E CB -0.078 29.687 29.700 0.108 0.000 0.750 395 E HN 0.230 nan 8.360 nan 0.000 0.458 396 I N 1.349 121.920 120.570 0.002 0.000 2.226 396 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 396 I C 2.226 178.398 176.117 0.093 0.000 1.100 396 I CA 1.286 62.588 61.300 0.004 0.000 1.374 396 I CB -0.213 37.694 38.000 -0.155 0.000 1.057 396 I HN 0.024 nan 8.210 nan 0.000 0.413 397 K N 0.286 120.717 120.400 0.052 0.000 2.147 397 K HA -0.190 4.129 4.320 -0.002 0.000 0.205 397 K C 2.263 178.910 176.600 0.079 0.000 1.049 397 K CA 0.999 57.321 56.287 0.058 0.000 0.936 397 K CB -0.209 32.309 32.500 0.029 0.000 0.722 397 K HN 0.268 nan 8.250 nan 0.000 0.446 398 R N 1.384 121.933 120.500 0.081 0.000 2.066 398 R HA -0.155 4.184 4.340 -0.002 0.000 0.232 398 R C 1.310 177.674 176.300 0.106 0.000 1.131 398 R CA 1.934 58.085 56.100 0.085 0.000 0.955 398 R CB -0.118 30.231 30.300 0.082 0.000 0.851 398 R HN 0.113 nan 8.270 nan 0.000 0.432 399 D N 0.244 120.727 120.400 0.139 0.000 2.123 399 D HA -0.135 4.504 4.640 -0.002 0.000 0.196 399 D C 1.999 178.379 176.300 0.133 0.000 0.992 399 D CA 1.233 55.319 54.000 0.143 0.000 0.833 399 D CB -0.224 40.716 40.800 0.233 0.000 0.954 399 D HN 0.121 nan 8.370 nan 0.000 0.455 400 V N 1.449 121.475 119.914 0.187 0.000 2.407 400 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 400 V C 2.519 178.771 176.094 0.265 0.000 1.055 400 V CA 1.673 64.130 62.300 0.262 0.000 1.049 400 V CB -0.700 31.263 31.823 0.234 0.000 0.662 400 V HN 0.182 nan 8.190 nan 0.000 0.455 401 A N -0.265 122.652 122.820 0.161 0.000 1.898 401 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 401 A C 2.022 179.680 177.584 0.124 0.000 1.181 401 A CA 1.873 53.991 52.037 0.136 0.000 0.620 401 A CB -0.551 18.505 19.000 0.094 0.000 0.819 401 A HN 0.520 nan 8.150 nan 0.000 0.442 402 D N 0.232 120.683 120.400 0.086 0.000 2.092 402 D HA -0.138 4.501 4.640 -0.002 0.000 0.193 402 D C 1.993 178.278 176.300 -0.026 0.000 0.994 402 D CA 1.312 55.338 54.000 0.042 0.000 0.828 402 D CB -0.436 40.375 40.800 0.019 0.000 0.963 402 D HN 0.438 nan 8.370 nan 0.000 0.450 403 L N -0.600 120.562 121.223 -0.102 0.000 2.042 403 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 403 L C 2.213 178.861 176.870 -0.370 0.000 1.076 403 L CA 1.017 55.657 54.840 -0.334 0.000 0.749 403 L CB -0.346 41.436 42.059 -0.462 0.000 0.893 403 L HN -0.022 nan 8.230 nan 0.000 0.432 404 F N -2.302 117.622 119.950 -0.044 0.000 2.776 404 F HA 0.026 4.552 4.527 -0.002 0.000 0.300 404 F C 2.150 177.908 175.800 -0.069 0.000 1.116 404 F CA 0.653 58.615 58.000 -0.063 0.000 1.375 404 F CB 0.450 39.390 39.000 -0.100 0.000 1.109 404 F HN -0.001 nan 8.300 nan 0.000 0.585 405 S N -1.205 114.576 115.700 0.135 0.000 3.798 405 S HA 0.108 4.577 4.470 -0.002 0.000 0.227 405 S C 1.779 176.534 174.600 0.258 0.000 1.126 405 S CA -0.203 58.105 58.200 0.180 0.000 1.030 405 S CB -0.290 63.041 63.200 0.218 0.000 1.189 405 S HN 0.051 nan 8.310 nan 0.000 0.464 406 R N 1.578 122.208 120.500 0.216 0.000 2.081 406 R HA 0.044 4.383 4.340 -0.002 0.000 0.235 406 R C 1.702 178.103 176.300 0.168 0.000 1.131 406 R CA 1.797 58.028 56.100 0.218 0.000 0.960 406 R CB -0.417 29.970 30.300 0.144 0.000 0.856 406 R HN 0.396 nan 8.270 nan 0.000 0.436 407 N N 0.485 119.244 118.700 0.098 0.000 2.149 407 N HA -0.192 4.546 4.740 -0.002 0.000 0.188 407 N C 1.424 176.991 175.510 0.094 0.000 1.019 407 N CA 1.149 54.241 53.050 0.071 0.000 0.857 407 N CB -0.362 38.122 38.487 -0.005 0.000 0.997 407 N HN 0.122 nan 8.380 nan 0.000 0.426 408 F N 0.144 120.033 119.950 -0.101 0.000 2.051 408 F HA -0.121 4.404 4.527 -0.002 0.000 0.296 408 F C 1.915 177.605 175.800 -0.183 0.000 1.122 408 F CA 1.395 59.258 58.000 -0.228 0.000 1.201 408 F CB -0.796 37.906 39.000 -0.496 0.000 0.978 408 F HN 0.031 nan 8.300 nan 0.000 0.472 409 W N 0.684 121.946 121.300 -0.064 0.000 2.342 409 W HA -0.155 4.504 4.660 -0.002 0.000 0.297 409 W C 2.801 179.232 176.519 -0.147 0.000 1.213 409 W CA 1.441 58.678 57.345 -0.181 0.000 1.251 409 W CB -0.514 28.936 29.460 -0.017 0.000 1.136 409 W HN -0.025 nan 8.180 nan 0.000 0.526 410 R N -0.244 120.342 120.500 0.144 0.000 2.081 410 R HA -0.200 4.138 4.340 -0.002 0.000 0.235 410 R C 2.161 178.494 176.300 0.055 0.000 1.131 410 R CA 1.753 57.914 56.100 0.101 0.000 0.960 410 R CB -0.846 29.524 30.300 0.117 0.000 0.856 410 R HN 0.183 nan 8.270 nan 0.000 0.436 411 F N 0.941 120.817 119.950 -0.124 0.000 2.113 411 F HA -0.154 4.372 4.527 -0.002 0.000 0.297 411 F C 1.988 177.675 175.800 -0.189 0.000 1.103 411 F CA 1.661 59.577 58.000 -0.139 0.000 1.248 411 F CB -0.158 38.755 39.000 -0.145 0.000 0.999 411 F HN -0.040 nan 8.300 nan 0.000 0.475 412 V N -1.065 118.678 119.914 -0.286 0.000 3.306 412 V HA 0.300 4.419 4.120 -0.002 0.000 0.264 412 V C 1.508 177.495 176.094 -0.180 0.000 1.149 412 V CA 0.402 62.509 62.300 -0.322 0.000 1.143 412 V CB -1.721 29.821 31.823 -0.468 0.000 0.767 412 V HN 0.291 nan 8.190 nan 0.000 0.476 413 G N 0.000 108.735 108.800 -0.108 0.000 5.446 413 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 413 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 413 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925