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 2qvf_1_B DATA FIRST_RESID 1 DATA SEQUENCE DWVIPPISCP ENEKGEFPKN LVQIKSNRDK ETKVFYSITG QGADKPPVGV DATA SEQUENCE FIIERETGWL KVTQPLDREA IAKYILYSHA VSSNGEAVED PMEIVITVTD DATA SEQUENCE QNDNRPEFTQ EVFEGSVAEG AVPGTSVMKV SATDADDDVN TYNAAIAYTI DATA SEQUENCE VSQDPELPHK NMFTVNRDTG VISVLTSGLD RESYPTYTLV VQAADLQGEG DATA SEQUENCE LSTTAKAVIT VKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.183 176.300 -0.195 0.000 2.045 1 D CA 0.000 53.906 54.000 -0.158 0.000 0.868 1 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 2 W N 1.618 122.906 121.300 -0.019 0.000 2.304 2 W HA 0.468 5.134 4.660 0.010 0.000 0.313 2 W C 0.513 177.010 176.519 -0.037 0.000 1.323 2 W CA -0.320 57.009 57.345 -0.028 0.000 1.223 2 W CB 0.760 30.202 29.460 -0.029 0.000 1.237 2 W HN 0.215 nan 8.180 nan 0.000 0.535 3 V N 1.613 121.645 119.914 0.197 0.000 3.102 3 V HA 0.587 4.713 4.120 0.009 0.000 0.312 3 V C -0.419 175.711 176.094 0.060 0.000 1.135 3 V CA -1.822 60.526 62.300 0.079 0.000 1.022 3 V CB 1.690 33.520 31.823 0.012 0.000 1.056 3 V HN 0.373 nan 8.190 nan 0.000 0.436 4 I N 3.581 124.150 120.570 -0.002 0.000 2.441 4 I HA 0.374 4.550 4.170 0.009 0.000 0.287 4 I C -1.752 174.350 176.117 -0.025 0.000 1.049 4 I CA -1.474 59.813 61.300 -0.022 0.000 1.381 4 I CB 1.128 39.092 38.000 -0.060 0.000 1.409 4 I HN 0.603 nan 8.210 nan 0.000 0.523 5 P HA 0.195 nan 4.420 nan 0.000 0.272 5 P C -2.551 174.731 177.300 -0.029 0.000 1.230 5 P CA -1.227 61.865 63.100 -0.015 0.000 0.788 5 P CB -0.528 31.172 31.700 -0.001 0.000 0.949 6 P HA 0.035 nan 4.420 nan 0.000 0.261 6 P C -0.204 177.084 177.300 -0.021 0.000 1.173 6 P CA 0.811 63.892 63.100 -0.032 0.000 0.760 6 P CB 0.021 31.708 31.700 -0.021 0.000 0.783 7 I N 1.859 122.413 120.570 -0.027 0.000 2.365 7 I HA 0.162 4.337 4.170 0.009 0.000 0.291 7 I C 0.706 176.834 176.117 0.018 0.000 1.004 7 I CA -0.341 60.954 61.300 -0.008 0.000 1.311 7 I CB 1.040 39.028 38.000 -0.020 0.000 1.401 7 I HN 0.285 nan 8.210 nan 0.000 0.491 8 S N 5.314 121.033 115.700 0.032 0.000 2.457 8 S HA 0.501 4.976 4.470 0.009 0.000 0.289 8 S C -0.616 174.026 174.600 0.070 0.000 1.163 8 S CA -0.711 57.518 58.200 0.049 0.000 1.078 8 S CB 1.382 64.604 63.200 0.037 0.000 0.987 8 S HN 0.738 nan 8.310 nan 0.000 0.482 9 C N 6.053 125.413 119.300 0.100 0.000 2.397 9 C HA 0.665 5.131 4.460 0.009 0.000 0.325 9 C C -2.728 172.332 174.990 0.116 0.000 1.201 9 C CA -1.940 57.151 59.018 0.121 0.000 1.377 9 C CB 1.068 28.917 27.740 0.182 0.000 2.038 9 C HN 0.827 nan 8.230 nan 0.000 0.457 10 P HA 0.174 nan 4.420 nan 0.000 0.271 10 P C -0.450 176.908 177.300 0.096 0.000 1.216 10 P CA 0.491 63.639 63.100 0.079 0.000 0.776 10 P CB 0.562 32.297 31.700 0.058 0.000 0.881 11 E N 2.140 122.393 120.200 0.088 0.000 2.371 11 E HA 0.091 4.447 4.350 0.009 0.000 0.257 11 E C -0.081 176.566 176.600 0.079 0.000 1.134 11 E CA -0.720 55.733 56.400 0.088 0.000 0.919 11 E CB -0.199 29.546 29.700 0.076 0.000 1.025 11 E HN 0.253 nan 8.360 nan 0.000 0.438 12 N N 0.754 119.500 118.700 0.077 0.000 2.740 12 N HA -0.155 4.591 4.740 0.009 0.000 0.248 12 N C -1.059 174.513 175.510 0.104 0.000 1.062 12 N CA 0.995 54.090 53.050 0.075 0.000 0.704 12 N CB -1.072 37.447 38.487 0.053 0.000 0.968 12 N HN 0.609 nan 8.380 nan 0.000 0.547 13 E N 0.719 121.016 120.200 0.161 0.000 2.414 13 E HA 0.100 4.456 4.350 0.009 0.000 0.263 13 E C 0.540 177.280 176.600 0.233 0.000 1.000 13 E CA 0.458 56.967 56.400 0.182 0.000 0.914 13 E CB 1.107 30.950 29.700 0.237 0.000 0.948 13 E HN 0.220 nan 8.360 nan 0.000 0.444 14 K N 0.845 121.300 120.400 0.092 0.000 2.316 14 K HA 0.553 4.879 4.320 0.009 0.000 0.251 14 K C -0.039 176.543 176.600 -0.030 0.000 0.934 14 K CA -0.072 56.266 56.287 0.086 0.000 0.802 14 K CB 1.546 34.078 32.500 0.054 0.000 1.171 14 K HN 0.647 nan 8.250 nan 0.000 0.426 15 G N 1.957 110.753 108.800 -0.008 0.000 2.250 15 G HA2 -0.101 3.864 3.960 0.009 0.000 0.196 15 G HA3 -0.101 3.864 3.960 0.009 0.000 0.196 15 G C -1.464 173.371 174.900 -0.110 0.000 1.308 15 G CA -0.792 44.253 45.100 -0.091 0.000 1.207 15 G HN 0.487 nan 8.290 nan 0.000 0.505 16 E N 0.116 120.192 120.200 -0.207 0.000 2.249 16 E HA 0.646 5.001 4.350 0.009 0.000 0.280 16 E C -1.108 175.290 176.600 -0.337 0.000 1.016 16 E CA -0.077 56.235 56.400 -0.147 0.000 0.830 16 E CB 1.391 31.028 29.700 -0.105 0.000 1.081 16 E HN 0.254 nan 8.360 nan 0.000 0.395 17 F N 1.966 121.894 119.950 -0.037 0.000 2.522 17 F HA 0.388 4.928 4.527 0.021 0.000 0.324 17 F C -1.602 174.174 175.800 -0.039 0.000 1.077 17 F CA -1.852 56.123 58.000 -0.042 0.000 0.944 17 F CB 1.107 40.079 39.000 -0.047 0.000 1.175 17 F HN 0.242 nan 8.300 nan 0.000 0.468 18 P HA 0.413 nan 4.420 nan 0.000 0.278 18 P C -1.675 175.622 177.300 -0.006 0.000 1.258 18 P CA -0.877 62.322 63.100 0.165 0.000 0.811 18 P CB 0.826 32.592 31.700 0.110 0.000 1.063 19 K N 1.419 121.815 120.400 -0.008 0.000 2.270 19 K HA 0.365 4.690 4.320 0.009 0.000 0.255 19 K C -0.351 176.240 176.600 -0.015 0.000 0.936 19 K CA -0.787 55.439 56.287 -0.101 0.000 0.809 19 K CB 1.147 33.535 32.500 -0.188 0.000 1.131 19 K HN 0.318 nan 8.250 nan 0.000 0.427 20 N N 2.511 121.165 118.700 -0.077 0.000 2.492 20 N HA 0.080 4.825 4.740 0.009 0.000 0.260 20 N C 0.461 176.040 175.510 0.115 0.000 1.215 20 N CA 0.200 53.242 53.050 -0.014 0.000 0.923 20 N CB 0.861 39.147 38.487 -0.335 0.000 1.092 20 N HN 0.486 nan 8.380 nan 0.000 0.448 21 L N 0.802 122.170 121.223 0.241 0.000 2.590 21 L HA 0.387 4.732 4.340 0.009 0.000 0.181 21 L C 0.444 177.453 176.870 0.231 0.000 1.134 21 L CA 0.219 55.177 54.840 0.198 0.000 0.850 21 L CB 0.163 42.318 42.059 0.160 0.000 1.172 21 L HN 0.241 nan 8.230 nan 0.000 0.498 22 V N -0.598 119.452 119.914 0.226 0.000 3.178 22 V HA 0.335 4.461 4.120 0.009 0.000 0.302 22 V C -1.726 174.232 176.094 -0.226 0.000 1.262 22 V CA -0.477 61.844 62.300 0.035 0.000 1.030 22 V CB 2.446 34.240 31.823 -0.049 0.000 1.074 22 V HN 0.271 nan 8.190 nan 0.000 0.438 23 Q N 3.616 123.004 119.800 -0.687 0.000 2.322 23 Q HA 0.658 5.003 4.340 0.009 0.000 0.265 23 Q C -0.736 174.912 176.000 -0.588 0.000 0.985 23 Q CA -0.630 54.578 55.803 -0.991 0.000 0.849 23 Q CB 1.713 29.386 28.738 -1.774 0.000 1.274 23 Q HN 0.776 nan 8.270 nan 0.000 0.449 24 I N 0.037 120.289 120.570 -0.530 0.000 2.664 24 I HA 0.669 4.845 4.170 0.009 0.000 0.308 24 I C -0.942 174.834 176.117 -0.568 0.000 0.984 24 I CA -0.777 60.254 61.300 -0.448 0.000 1.213 24 I CB 1.650 39.435 38.000 -0.359 0.000 1.379 24 I HN 0.459 nan 8.210 nan 0.000 0.501 25 K N 2.628 122.816 120.400 -0.355 0.000 2.543 25 K HA 0.362 4.688 4.320 0.009 0.000 0.255 25 K C -1.576 175.030 176.600 0.010 0.000 0.934 25 K CA -0.480 55.684 56.287 -0.205 0.000 0.810 25 K CB 2.196 34.598 32.500 -0.164 0.000 1.315 25 K HN 0.835 nan 8.250 nan 0.000 0.433 26 S N 1.797 117.618 115.700 0.201 0.000 2.462 26 S HA 0.142 4.617 4.470 0.009 0.000 0.294 26 S C 0.838 175.483 174.600 0.076 0.000 1.144 26 S CA -0.633 57.656 58.200 0.149 0.000 1.088 26 S CB 0.654 63.962 63.200 0.180 0.000 1.009 26 S HN 0.747 nan 8.310 nan 0.000 0.484 27 N N 4.853 123.577 118.700 0.041 0.000 2.550 27 N HA -0.074 4.672 4.740 0.009 0.000 0.186 27 N C 0.751 176.270 175.510 0.015 0.000 1.110 27 N CA 0.571 53.632 53.050 0.017 0.000 0.912 27 N CB -0.322 38.171 38.487 0.009 0.000 0.968 27 N HN 0.610 nan 8.380 nan 0.000 0.448 28 R N 0.120 120.632 120.500 0.021 0.000 2.404 28 R HA 0.094 4.440 4.340 0.009 0.000 0.236 28 R C 0.212 176.507 176.300 -0.008 0.000 1.044 28 R CA -0.072 56.033 56.100 0.008 0.000 1.133 28 R CB 0.079 30.385 30.300 0.010 0.000 1.142 28 R HN 0.161 nan 8.270 nan 0.000 0.512 29 D N 1.324 121.722 120.400 -0.003 0.000 2.178 29 D HA -0.127 4.519 4.640 0.009 0.000 0.201 29 D C 1.340 177.625 176.300 -0.025 0.000 0.980 29 D CA 1.279 55.267 54.000 -0.019 0.000 0.842 29 D CB 0.301 41.103 40.800 0.003 0.000 0.948 29 D HN 0.212 nan 8.370 nan 0.000 0.472 30 K N 0.348 120.739 120.400 -0.015 0.000 2.116 30 K HA -0.019 4.307 4.320 0.009 0.000 0.203 30 K C 2.033 178.626 176.600 -0.012 0.000 1.052 30 K CA 0.606 56.885 56.287 -0.013 0.000 0.952 30 K CB 0.127 32.622 32.500 -0.009 0.000 0.729 30 K HN 0.164 nan 8.250 nan 0.000 0.446 31 E N -0.023 120.171 120.200 -0.010 0.000 2.047 31 E HA -0.090 4.265 4.350 0.009 0.000 0.191 31 E C 0.821 177.415 176.600 -0.010 0.000 0.987 31 E CA 0.918 57.314 56.400 -0.007 0.000 0.799 31 E CB 0.224 29.923 29.700 -0.002 0.000 0.752 31 E HN 0.066 nan 8.360 nan 0.000 0.449 32 T N -0.693 113.849 114.554 -0.020 0.000 2.821 32 T HA 0.285 4.640 4.350 0.009 0.000 0.306 32 T C -1.733 172.930 174.700 -0.062 0.000 1.313 32 T CA -0.939 61.146 62.100 -0.024 0.000 1.012 32 T CB 1.553 70.416 68.868 -0.009 0.000 1.298 32 T HN -0.149 nan 8.240 nan 0.000 0.502 33 K N 2.213 122.570 120.400 -0.072 0.000 2.379 33 K HA 0.519 4.844 4.320 0.009 0.000 0.284 33 K C -1.025 175.411 176.600 -0.274 0.000 1.044 33 K CA -0.090 56.088 56.287 -0.182 0.000 0.974 33 K CB 0.024 32.436 32.500 -0.147 0.000 0.962 33 K HN 0.377 nan 8.250 nan 0.000 0.474 34 V N 6.049 125.697 119.914 -0.443 0.000 2.513 34 V HA 0.500 4.625 4.120 0.009 0.000 0.299 34 V C -0.759 174.824 176.094 -0.852 0.000 1.035 34 V CA -0.717 61.287 62.300 -0.494 0.000 0.889 34 V CB 0.970 32.533 31.823 -0.435 0.000 0.988 34 V HN 0.585 nan 8.190 nan 0.000 0.440 35 F N 3.334 123.036 119.950 -0.413 0.000 2.482 35 F HA 0.650 5.183 4.527 0.010 0.000 0.331 35 F C -0.442 175.140 175.800 -0.364 0.000 1.115 35 F CA -0.651 57.157 58.000 -0.320 0.000 0.955 35 F CB 1.479 40.409 39.000 -0.117 0.000 1.136 35 F HN 0.348 nan 8.300 nan 0.000 0.452 36 Y N 1.049 121.471 120.300 0.203 0.000 2.387 36 Y HA 0.625 5.184 4.550 0.016 0.000 0.336 36 Y C 0.232 176.231 175.900 0.166 0.000 1.067 36 Y CA -0.807 57.383 58.100 0.151 0.000 1.114 36 Y CB 1.939 40.450 38.460 0.086 0.000 1.208 36 Y HN 0.582 nan 8.280 nan 0.000 0.458 37 S N 2.811 118.711 115.700 0.333 0.000 2.618 37 S HA 0.888 5.364 4.470 0.009 0.000 0.277 37 S C -1.137 173.650 174.600 0.313 0.000 1.138 37 S CA -0.972 57.386 58.200 0.263 0.000 0.844 37 S CB 1.664 64.969 63.200 0.175 0.000 1.127 37 S HN 0.656 nan 8.310 nan 0.000 0.474 38 I N -0.649 120.078 120.570 0.261 0.000 2.608 38 I HA 0.847 5.022 4.170 0.009 0.000 0.295 38 I C -0.481 175.794 176.117 0.262 0.000 1.049 38 I CA -0.761 60.702 61.300 0.271 0.000 1.063 38 I CB 2.283 40.386 38.000 0.171 0.000 1.248 38 I HN 0.854 nan 8.210 nan 0.000 0.424 39 T N 1.026 115.772 114.554 0.320 0.000 2.907 39 T HA 0.968 5.323 4.350 0.009 0.000 0.290 39 T C 0.086 174.939 174.700 0.254 0.000 1.066 39 T CA -0.408 61.851 62.100 0.265 0.000 1.012 39 T CB 1.543 70.594 68.868 0.304 0.000 1.184 39 T HN 1.973 nan 8.240 nan 0.000 0.522 40 G N 0.389 109.312 108.800 0.205 0.000 2.479 40 G HA2 0.030 3.996 3.960 0.009 0.000 0.686 40 G HA3 0.030 3.996 3.960 0.009 0.000 0.686 40 G C -1.115 173.897 174.900 0.187 0.000 1.295 40 G CA -1.106 44.117 45.100 0.205 0.000 0.922 40 G HN 0.944 nan 8.290 nan 0.000 0.582 41 Q N 0.312 120.225 119.800 0.188 0.000 2.244 41 Q HA 0.393 4.739 4.340 0.009 0.000 0.278 41 Q C 1.363 177.562 176.000 0.332 0.000 1.093 41 Q CA 1.643 57.572 55.803 0.209 0.000 0.916 41 Q CB 0.628 29.466 28.738 0.166 0.000 1.159 41 Q HN 2.305 nan 8.270 nan 0.000 0.384 42 G N 1.285 110.280 108.800 0.325 0.000 2.253 42 G HA2 -0.249 3.717 3.960 0.009 0.000 0.209 42 G HA3 -0.249 3.717 3.960 0.009 0.000 0.209 42 G C 0.379 175.451 174.900 0.286 0.000 0.997 42 G CA 0.164 45.495 45.100 0.384 0.000 0.640 42 G HN 0.710 nan 8.290 nan 0.000 0.496 43 A N 0.741 123.694 122.820 0.222 0.000 2.113 43 A HA 0.565 4.891 4.320 0.009 0.000 0.211 43 A C 1.644 179.305 177.584 0.127 0.000 2.359 43 A CA 1.555 53.699 52.037 0.178 0.000 1.274 43 A CB -0.238 18.869 19.000 0.178 0.000 1.160 43 A HN 0.581 nan 8.150 nan 0.000 0.585 44 D N -0.170 120.302 120.400 0.119 0.000 2.367 44 D HA 0.151 4.796 4.640 0.009 0.000 0.207 44 D C 0.413 176.760 176.300 0.078 0.000 1.034 44 D CA 0.382 54.434 54.000 0.086 0.000 0.861 44 D CB 0.136 40.980 40.800 0.072 0.000 0.943 44 D HN 0.316 nan 8.370 nan 0.000 0.515 45 K N 0.494 120.953 120.400 0.098 0.000 2.221 45 K HA 0.468 4.794 4.320 0.009 0.000 0.243 45 K C -2.773 173.887 176.600 0.101 0.000 0.968 45 K CA -2.365 53.976 56.287 0.089 0.000 0.846 45 K CB 1.773 34.328 32.500 0.092 0.000 1.141 45 K HN -0.186 nan 8.250 nan 0.000 0.434 46 P HA 0.003 nan 4.420 nan 0.000 0.261 46 P C -2.493 174.878 177.300 0.118 0.000 1.183 46 P CA -0.708 62.441 63.100 0.082 0.000 0.761 46 P CB -0.145 31.590 31.700 0.058 0.000 0.785 47 P HA 0.081 nan 4.420 nan 0.000 0.287 47 P C -0.555 176.800 177.300 0.093 0.000 1.294 47 P CA -0.108 63.054 63.100 0.104 0.000 0.776 47 P CB 0.549 32.314 31.700 0.108 0.000 0.889 48 V N 3.465 123.416 119.914 0.061 0.000 2.572 48 V HA 0.325 4.451 4.120 0.009 0.000 0.291 48 V C 1.730 177.839 176.094 0.024 0.000 1.039 48 V CA 1.399 63.731 62.300 0.053 0.000 1.055 48 V CB -0.161 31.686 31.823 0.041 0.000 0.969 48 V HN 1.013 nan 8.190 nan 0.000 0.482 49 G N 3.541 112.361 108.800 0.033 0.000 2.143 49 G HA2 -0.238 3.728 3.960 0.009 0.000 0.249 49 G HA3 -0.238 3.728 3.960 0.009 0.000 0.249 49 G C 0.529 175.386 174.900 -0.072 0.000 0.981 49 G CA 0.266 45.367 45.100 0.002 0.000 0.665 49 G HN 0.649 nan 8.290 nan 0.000 0.528 50 V N -0.888 118.949 119.914 -0.129 0.000 2.427 50 V HA 0.177 4.302 4.120 0.009 0.000 0.248 50 V C 1.192 176.909 176.094 -0.627 0.000 1.051 50 V CA 1.761 63.823 62.300 -0.396 0.000 1.048 50 V CB -0.393 31.141 31.823 -0.480 0.000 0.666 50 V HN 0.338 nan 8.190 nan 0.000 0.456 51 F N 0.015 119.910 119.950 -0.092 0.000 2.482 51 F HA 0.681 5.210 4.527 0.002 0.000 0.331 51 F C -0.019 175.782 175.800 0.003 0.000 1.115 51 F CA -1.137 56.829 58.000 -0.056 0.000 0.955 51 F CB 1.305 40.249 39.000 -0.094 0.000 1.136 51 F HN -0.053 nan 8.300 nan 0.000 0.452 52 I N 1.127 121.813 120.570 0.192 0.000 2.957 52 I HA 0.759 4.935 4.170 0.009 0.000 0.310 52 I C -1.445 174.774 176.117 0.171 0.000 1.063 52 I CA -1.086 60.307 61.300 0.154 0.000 1.033 52 I CB 2.691 40.755 38.000 0.107 0.000 1.230 52 I HN 0.621 nan 8.210 nan 0.000 0.447 53 I N 1.917 122.583 120.570 0.161 0.000 2.582 53 I HA 0.381 4.556 4.170 0.009 0.000 0.292 53 I C -0.758 175.468 176.117 0.181 0.000 1.066 53 I CA -0.488 60.914 61.300 0.170 0.000 1.053 53 I CB 2.050 40.146 38.000 0.160 0.000 1.241 53 I HN 0.723 nan 8.210 nan 0.000 0.421 54 E N 5.507 125.828 120.200 0.201 0.000 2.257 54 E HA 0.101 4.457 4.350 0.009 0.000 0.278 54 E C 0.981 177.730 176.600 0.248 0.000 1.049 54 E CA -0.061 56.464 56.400 0.209 0.000 0.876 54 E CB 0.792 30.631 29.700 0.231 0.000 1.035 54 E HN 0.555 nan 8.360 nan 0.000 0.419 55 R N 3.619 124.271 120.500 0.253 0.000 2.120 55 R HA -0.119 4.227 4.340 0.009 0.000 0.234 55 R C 1.103 177.605 176.300 0.337 0.000 1.123 55 R CA 1.629 57.922 56.100 0.321 0.000 0.975 55 R CB -0.059 30.431 30.300 0.317 0.000 0.866 55 R HN 0.491 nan 8.270 nan 0.000 0.446 56 E N 0.294 120.646 120.200 0.253 0.000 2.162 56 E HA -0.039 4.317 4.350 0.009 0.000 0.193 56 E C 1.829 178.549 176.600 0.200 0.000 0.953 56 E CA 1.347 57.829 56.400 0.136 0.000 0.849 56 E CB 0.364 30.116 29.700 0.086 0.000 0.810 56 E HN 0.576 nan 8.360 nan 0.000 0.470 57 T N -2.717 111.960 114.554 0.204 0.000 3.009 57 T HA 0.164 4.520 4.350 0.009 0.000 0.258 57 T C 1.606 176.280 174.700 -0.043 0.000 1.063 57 T CA 0.737 62.926 62.100 0.148 0.000 1.139 57 T CB 0.446 69.485 68.868 0.285 0.000 0.890 57 T HN 0.262 nan 8.240 nan 0.000 0.471 58 G N 0.396 109.170 108.800 -0.042 0.000 2.131 58 G HA2 -0.190 3.776 3.960 0.009 0.000 0.223 58 G HA3 -0.190 3.776 3.960 0.009 0.000 0.223 58 G C -0.263 174.453 174.900 -0.306 0.000 0.990 58 G CA -0.386 44.461 45.100 -0.422 0.000 0.671 58 G HN 0.580 nan 8.290 nan 0.000 0.521 59 W N 0.554 121.810 121.300 -0.072 0.000 2.437 59 W HA 0.620 5.270 4.660 -0.016 0.000 0.312 59 W C 0.997 177.512 176.519 -0.007 0.000 1.242 59 W CA -0.758 56.563 57.345 -0.041 0.000 1.340 59 W CB 0.614 30.065 29.460 -0.014 0.000 1.327 59 W HN 0.136 nan 8.180 nan 0.000 0.476 60 L N 5.515 126.870 121.223 0.221 0.000 2.360 60 L HA 0.234 4.579 4.340 0.009 0.000 0.276 60 L C -0.067 176.953 176.870 0.250 0.000 1.121 60 L CA 0.271 55.219 54.840 0.181 0.000 0.845 60 L CB 0.312 42.417 42.059 0.077 0.000 1.143 60 L HN 0.408 nan 8.230 nan 0.000 0.452 61 K N 3.150 123.690 120.400 0.233 0.000 2.395 61 K HA 0.547 4.873 4.320 0.009 0.000 0.247 61 K C -1.411 175.338 176.600 0.249 0.000 0.973 61 K CA -0.694 55.719 56.287 0.209 0.000 0.828 61 K CB 2.925 35.513 32.500 0.148 0.000 1.272 61 K HN 0.287 nan 8.250 nan 0.000 0.439 62 V N 2.035 122.064 119.914 0.191 0.000 2.459 62 V HA 0.224 4.350 4.120 0.009 0.000 0.295 62 V C 0.641 176.791 176.094 0.094 0.000 1.029 62 V CA -0.111 62.209 62.300 0.034 0.000 0.874 62 V CB 1.470 33.312 31.823 0.033 0.000 0.985 62 V HN 1.015 nan 8.190 nan 0.000 0.438 63 T N 2.625 117.118 114.554 -0.101 0.000 3.037 63 T HA 0.229 4.584 4.350 0.009 0.000 0.251 63 T C 0.375 174.831 174.700 -0.407 0.000 1.079 63 T CA 0.526 62.579 62.100 -0.077 0.000 1.067 63 T CB -0.055 68.744 68.868 -0.115 0.000 0.948 63 T HN 0.857 nan 8.240 nan 0.000 0.496 64 Q N 0.078 119.502 119.800 -0.626 0.000 2.462 64 Q HA 0.587 4.933 4.340 0.009 0.000 0.285 64 Q C -3.442 172.119 176.000 -0.732 0.000 1.035 64 Q CA -2.653 52.575 55.803 -0.958 0.000 0.799 64 Q CB 1.065 29.497 28.738 -0.510 0.000 1.452 64 Q HN -0.097 nan 8.270 nan 0.000 0.404 65 P HA 0.054 nan 4.420 nan 0.000 0.265 65 P C -0.797 176.448 177.300 -0.093 0.000 1.193 65 P CA 0.243 63.262 63.100 -0.135 0.000 0.765 65 P CB 0.399 32.058 31.700 -0.069 0.000 0.823 66 L N 2.526 123.751 121.223 0.005 0.000 2.399 66 L HA 0.445 4.790 4.340 0.009 0.000 0.265 66 L C 0.548 177.458 176.870 0.066 0.000 1.089 66 L CA -0.281 54.588 54.840 0.048 0.000 0.802 66 L CB 0.709 42.845 42.059 0.129 0.000 1.180 66 L HN 0.296 nan 8.230 nan 0.000 0.454 67 D N 0.421 120.872 120.400 0.085 0.000 2.469 67 D HA 0.192 4.838 4.640 0.009 0.000 0.251 67 D C 0.616 176.958 176.300 0.070 0.000 1.173 67 D CA -0.454 53.584 54.000 0.063 0.000 0.882 67 D CB 1.305 42.129 40.800 0.039 0.000 1.129 67 D HN 0.335 nan 8.370 nan 0.000 0.549 68 R N 2.243 122.781 120.500 0.062 0.000 2.120 68 R HA -0.115 4.230 4.340 0.009 0.000 0.234 68 R C 0.609 176.921 176.300 0.020 0.000 1.123 68 R CA 1.262 57.391 56.100 0.048 0.000 0.975 68 R CB 0.394 30.721 30.300 0.044 0.000 0.866 68 R HN 0.353 nan 8.270 nan 0.000 0.446 69 E N -0.454 119.757 120.200 0.018 0.000 2.427 69 E HA -0.017 4.339 4.350 0.009 0.000 0.196 69 E C 1.275 177.876 176.600 0.003 0.000 1.028 69 E CA 0.900 57.305 56.400 0.007 0.000 0.864 69 E CB 0.226 29.931 29.700 0.009 0.000 0.813 69 E HN 0.396 nan 8.360 nan 0.000 0.514 70 A N 0.050 122.875 122.820 0.008 0.000 1.884 70 A HA 0.261 4.586 4.320 0.009 0.000 0.212 70 A C 0.719 178.289 177.584 -0.024 0.000 1.265 70 A CA 0.496 52.535 52.037 0.003 0.000 0.626 70 A CB 0.372 19.384 19.000 0.020 0.000 0.943 70 A HN 0.135 nan 8.150 nan 0.000 0.466 71 I N -1.592 118.956 120.570 -0.036 0.000 2.499 71 I HA 0.467 4.643 4.170 0.009 0.000 0.288 71 I C 0.610 176.650 176.117 -0.128 0.000 1.048 71 I CA -0.342 60.866 61.300 -0.153 0.000 1.062 71 I CB 2.304 40.101 38.000 -0.338 0.000 1.238 71 I HN 0.203 nan 8.210 nan 0.000 0.426 72 A N 5.212 127.954 122.820 -0.131 0.000 2.140 72 A HA 0.264 4.589 4.320 0.009 0.000 0.209 72 A C 0.711 178.262 177.584 -0.055 0.000 1.181 72 A CA 0.610 52.616 52.037 -0.053 0.000 0.824 72 A CB 0.340 19.320 19.000 -0.033 0.000 0.879 72 A HN 0.636 nan 8.150 nan 0.000 0.480 73 K N -0.625 119.673 120.400 -0.170 0.000 2.501 73 K HA 0.546 4.871 4.320 0.009 0.000 0.252 73 K C -2.171 174.281 176.600 -0.248 0.000 0.934 73 K CA -0.541 55.681 56.287 -0.109 0.000 0.797 73 K CB 1.366 33.830 32.500 -0.059 0.000 1.270 73 K HN 0.184 nan 8.250 nan 0.000 0.431 74 Y N 3.261 123.560 120.300 -0.002 0.000 2.393 74 Y HA 0.479 5.035 4.550 0.010 0.000 0.341 74 Y C -0.087 175.759 175.900 -0.090 0.000 0.988 74 Y CA -0.791 57.295 58.100 -0.024 0.000 1.078 74 Y CB 1.586 40.014 38.460 -0.053 0.000 1.203 74 Y HN 0.323 nan 8.280 nan 0.000 0.453 75 I N 5.282 125.901 120.570 0.082 0.000 2.390 75 I HA 0.338 4.514 4.170 0.009 0.000 0.283 75 I C -0.796 175.323 176.117 0.003 0.000 1.016 75 I CA -0.192 61.101 61.300 -0.013 0.000 1.151 75 I CB 0.641 38.642 38.000 0.003 0.000 1.293 75 I HN 0.410 nan 8.210 nan 0.000 0.458 76 L N 5.785 126.936 121.223 -0.121 0.000 2.331 76 L HA 0.565 4.910 4.340 0.009 0.000 0.268 76 L C -1.262 175.469 176.870 -0.230 0.000 1.015 76 L CA -0.992 53.813 54.840 -0.058 0.000 0.807 76 L CB 1.575 43.578 42.059 -0.094 0.000 1.293 76 L HN 0.357 nan 8.230 nan 0.000 0.451 77 Y N -0.392 119.906 120.300 -0.004 0.000 2.373 77 Y HA 0.282 4.839 4.550 0.013 0.000 0.336 77 Y C 0.080 175.898 175.900 -0.136 0.000 0.979 77 Y CA -0.736 57.316 58.100 -0.081 0.000 1.080 77 Y CB 2.277 40.688 38.460 -0.081 0.000 1.190 77 Y HN 0.505 nan 8.280 nan 0.000 0.446 78 S N 3.097 118.753 115.700 -0.073 0.000 2.554 78 S HA 0.544 5.020 4.470 0.009 0.000 0.278 78 S C -0.932 173.556 174.600 -0.187 0.000 1.242 78 S CA -0.694 57.485 58.200 -0.036 0.000 1.051 78 S CB 0.818 64.016 63.200 -0.004 0.000 0.986 78 S HN 0.650 nan 8.310 nan 0.000 0.502 79 H N 0.502 119.675 119.070 0.171 0.000 2.622 79 H HA 0.688 5.249 4.556 0.009 0.000 0.363 79 H C -0.713 174.717 175.328 0.171 0.000 1.151 79 H CA -0.779 55.358 56.048 0.149 0.000 1.184 79 H CB 2.095 31.925 29.762 0.114 0.000 1.643 79 H HN 0.905 nan 8.280 nan 0.000 0.531 80 A N 2.821 125.772 122.820 0.218 0.000 2.332 80 A HA 0.539 4.865 4.320 0.009 0.000 0.300 80 A C -0.867 176.744 177.584 0.044 0.000 1.153 80 A CA -0.561 51.523 52.037 0.079 0.000 0.764 80 A CB 0.683 19.738 19.000 0.091 0.000 1.174 80 A HN 0.346 nan 8.150 nan 0.000 0.467 81 V N 2.599 122.522 119.914 0.016 0.000 2.588 81 V HA 0.539 4.665 4.120 0.009 0.000 0.304 81 V C 0.669 176.816 176.094 0.088 0.000 1.042 81 V CA -0.412 61.922 62.300 0.056 0.000 0.877 81 V CB 1.838 33.701 31.823 0.067 0.000 0.996 81 V HN 1.092 nan 8.190 nan 0.000 0.425 82 S N 2.653 118.395 115.700 0.071 0.000 2.600 82 S HA 0.121 4.597 4.470 0.009 0.000 0.265 82 S C 1.503 176.218 174.600 0.191 0.000 1.325 82 S CA 0.155 58.412 58.200 0.094 0.000 1.002 82 S CB 1.140 64.367 63.200 0.044 0.000 0.921 82 S HN 1.166 nan 8.310 nan 0.000 0.554 83 S N 1.153 117.001 115.700 0.247 0.000 2.440 83 S HA -0.152 4.323 4.470 0.009 0.000 0.238 83 S C 1.208 175.861 174.600 0.089 0.000 1.010 83 S CA 1.046 59.402 58.200 0.260 0.000 0.972 83 S CB -0.765 62.600 63.200 0.276 0.000 0.774 83 S HN 0.741 nan 8.310 nan 0.000 0.501 84 N N 1.506 120.245 118.700 0.065 0.000 2.463 84 N HA 0.172 4.918 4.740 0.009 0.000 0.181 84 N C 1.273 176.791 175.510 0.014 0.000 1.078 84 N CA 0.883 53.951 53.050 0.030 0.000 0.902 84 N CB 0.065 38.567 38.487 0.026 0.000 0.970 84 N HN 0.721 nan 8.380 nan 0.000 0.451 85 G N 0.142 108.953 108.800 0.018 0.000 2.134 85 G HA2 -0.190 3.775 3.960 0.009 0.000 0.209 85 G HA3 -0.190 3.775 3.960 0.009 0.000 0.209 85 G C -0.451 174.454 174.900 0.009 0.000 0.993 85 G CA -0.338 44.763 45.100 0.001 0.000 0.669 85 G HN 0.199 nan 8.290 nan 0.000 0.519 86 E N 0.167 120.379 120.200 0.020 0.000 2.191 86 E HA 0.626 4.982 4.350 0.009 0.000 0.278 86 E C 0.463 177.082 176.600 0.031 0.000 0.972 86 E CA -0.019 56.394 56.400 0.022 0.000 0.804 86 E CB 1.682 31.393 29.700 0.019 0.000 1.110 86 E HN 0.762 nan 8.360 nan 0.000 0.394 87 A N 2.363 125.205 122.820 0.037 0.000 2.444 87 A HA 0.186 4.512 4.320 0.009 0.000 0.273 87 A C 1.140 178.752 177.584 0.047 0.000 1.136 87 A CA -0.338 51.732 52.037 0.054 0.000 0.799 87 A CB -0.178 18.865 19.000 0.072 0.000 1.081 87 A HN 0.471 nan 8.150 nan 0.000 0.509 88 V N -0.748 119.192 119.914 0.044 0.000 3.649 88 V HA 0.261 4.387 4.120 0.009 0.000 0.275 88 V C 0.210 176.331 176.094 0.046 0.000 1.281 88 V CA 0.420 62.741 62.300 0.035 0.000 1.143 88 V CB -0.753 31.082 31.823 0.019 0.000 0.892 88 V HN 0.659 nan 8.190 nan 0.000 0.441 89 E N 0.342 120.579 120.200 0.060 0.000 2.383 89 E HA 0.430 4.785 4.350 0.009 0.000 0.275 89 E C -1.492 175.147 176.600 0.064 0.000 0.918 89 E CA -0.638 55.800 56.400 0.063 0.000 0.764 89 E CB 1.891 31.637 29.700 0.077 0.000 1.252 89 E HN 0.264 nan 8.360 nan 0.000 0.449 90 D N 2.185 122.616 120.400 0.052 0.000 2.350 90 D HA 0.227 4.873 4.640 0.009 0.000 0.249 90 D C -2.090 174.232 176.300 0.038 0.000 1.119 90 D CA -1.135 52.893 54.000 0.046 0.000 0.886 90 D CB 0.440 41.263 40.800 0.037 0.000 1.195 90 D HN -0.050 nan 8.370 nan 0.000 0.437 91 P HA -0.007 nan 4.420 nan 0.000 0.262 91 P C -0.233 177.117 177.300 0.084 0.000 1.182 91 P CA 0.204 63.270 63.100 -0.058 0.000 0.761 91 P CB 0.453 32.072 31.700 -0.135 0.000 0.795 92 M N 2.350 121.966 119.600 0.027 0.000 2.209 92 M HA 0.186 4.671 4.480 0.009 0.000 0.355 92 M C 0.209 176.415 176.300 -0.156 0.000 1.171 92 M CA -0.547 54.748 55.300 -0.007 0.000 1.069 92 M CB 0.878 33.459 32.600 -0.032 0.000 1.622 92 M HN 0.280 nan 8.290 nan 0.000 0.459 93 E N 5.112 125.139 120.200 -0.288 0.000 2.324 93 E HA 0.254 4.610 4.350 0.009 0.000 0.271 93 E C -1.482 174.880 176.600 -0.397 0.000 1.028 93 E CA -0.061 55.925 56.400 -0.690 0.000 0.890 93 E CB 0.617 30.018 29.700 -0.499 0.000 1.004 93 E HN 0.661 nan 8.360 nan 0.000 0.431 94 I N 5.033 125.354 120.570 -0.415 0.000 2.418 94 I HA 0.214 4.390 4.170 0.009 0.000 0.287 94 I C -0.707 175.273 176.117 -0.230 0.000 1.008 94 I CA -0.959 60.189 61.300 -0.255 0.000 1.104 94 I CB 1.842 39.714 38.000 -0.213 0.000 1.264 94 I HN 0.247 nan 8.210 nan 0.000 0.438 95 V N 7.518 127.333 119.914 -0.164 0.000 2.427 95 V HA 0.452 4.577 4.120 0.009 0.000 0.286 95 V C -0.002 176.034 176.094 -0.096 0.000 1.034 95 V CA -0.412 61.819 62.300 -0.114 0.000 0.893 95 V CB 1.764 33.539 31.823 -0.080 0.000 0.982 95 V HN 0.472 nan 8.190 nan 0.000 0.452 96 I N 3.791 124.320 120.570 -0.068 0.000 2.411 96 I HA 0.325 4.500 4.170 0.009 0.000 0.284 96 I C 0.159 176.338 176.117 0.105 0.000 1.012 96 I CA -0.092 61.189 61.300 -0.032 0.000 1.119 96 I CB 1.795 39.660 38.000 -0.226 0.000 1.261 96 I HN 0.521 nan 8.210 nan 0.000 0.448 97 T N 5.612 120.212 114.554 0.077 0.000 2.806 97 T HA 0.355 4.711 4.350 0.009 0.000 0.290 97 T C 0.116 174.892 174.700 0.127 0.000 0.966 97 T CA -0.444 61.707 62.100 0.085 0.000 1.060 97 T CB 1.424 70.316 68.868 0.041 0.000 0.927 97 T HN 0.168 nan 8.240 nan 0.000 0.485 98 V N 4.709 124.709 119.914 0.143 0.000 2.406 98 V HA 0.379 4.505 4.120 0.009 0.000 0.272 98 V C 0.930 177.077 176.094 0.088 0.000 1.043 98 V CA -0.912 61.478 62.300 0.150 0.000 0.915 98 V CB 0.705 32.640 31.823 0.187 0.000 0.988 98 V HN 1.081 nan 8.190 nan 0.000 0.466 99 T N 0.544 115.145 114.554 0.078 0.000 2.907 99 T HA 0.440 4.795 4.350 0.009 0.000 0.284 99 T C -0.412 174.315 174.700 0.046 0.000 1.004 99 T CA -0.752 61.379 62.100 0.051 0.000 1.063 99 T CB 1.597 70.491 68.868 0.043 0.000 0.992 99 T HN 0.594 nan 8.240 nan 0.000 0.483 100 D N 0.786 121.204 120.400 0.030 0.000 2.345 100 D HA 0.233 4.878 4.640 0.009 0.000 0.247 100 D C -0.292 176.024 176.300 0.027 0.000 1.108 100 D CA -0.008 54.007 54.000 0.026 0.000 0.894 100 D CB 0.898 41.705 40.800 0.012 0.000 1.203 100 D HN 0.610 nan 8.370 nan 0.000 0.430 101 Q N 1.884 121.701 119.800 0.028 0.000 2.377 101 Q HA 0.290 4.636 4.340 0.009 0.000 0.271 101 Q C -0.981 175.032 176.000 0.022 0.000 1.077 101 Q CA -0.968 54.851 55.803 0.027 0.000 0.820 101 Q CB 1.258 30.015 28.738 0.031 0.000 1.347 101 Q HN 0.342 nan 8.270 nan 0.000 0.444 102 N N 2.272 120.984 118.700 0.021 0.000 2.895 102 N HA -0.001 4.745 4.740 0.009 0.000 0.277 102 N C -0.938 174.581 175.510 0.015 0.000 1.185 102 N CA 0.126 53.186 53.050 0.017 0.000 1.106 102 N CB 0.258 38.756 38.487 0.018 0.000 1.422 102 N HN 0.503 nan 8.380 nan 0.000 0.521 103 D N -0.084 120.325 120.400 0.014 0.000 2.535 103 D HA 0.085 4.731 4.640 0.009 0.000 0.229 103 D C -0.710 175.597 176.300 0.012 0.000 1.238 103 D CA -0.223 53.785 54.000 0.015 0.000 0.824 103 D CB -0.264 40.548 40.800 0.019 0.000 1.045 103 D HN 0.138 nan 8.370 nan 0.000 0.500 104 N N 1.202 119.907 118.700 0.007 0.000 2.399 104 N HA 0.249 4.995 4.740 0.009 0.000 0.280 104 N C -0.435 175.074 175.510 -0.002 0.000 1.008 104 N CA -0.470 52.583 53.050 0.004 0.000 0.894 104 N CB 2.255 40.744 38.487 0.003 0.000 1.273 104 N HN 0.004 nan 8.380 nan 0.000 0.486 105 R N 1.661 122.162 120.500 0.001 0.000 2.543 105 R HA 0.242 4.588 4.340 0.009 0.000 0.277 105 R C -2.185 174.103 176.300 -0.020 0.000 1.074 105 R CA -1.207 54.890 56.100 -0.004 0.000 1.076 105 R CB -0.001 30.307 30.300 0.013 0.000 0.993 105 R HN 0.251 nan 8.270 nan 0.000 0.459 106 P HA -0.035 nan 4.420 nan 0.000 0.266 106 P C -0.864 176.392 177.300 -0.075 0.000 1.195 106 P CA 0.512 63.550 63.100 -0.103 0.000 0.768 106 P CB 0.610 32.194 31.700 -0.194 0.000 0.838 107 E N 2.360 122.519 120.200 -0.068 0.000 2.218 107 E HA 0.299 4.654 4.350 0.009 0.000 0.263 107 E C -0.445 176.177 176.600 0.036 0.000 0.879 107 E CA -0.710 55.705 56.400 0.025 0.000 0.762 107 E CB 0.844 30.577 29.700 0.055 0.000 1.166 107 E HN 0.288 nan 8.360 nan 0.000 0.415 108 F N 1.360 121.396 119.950 0.142 0.000 2.563 108 F HA -0.077 4.456 4.527 0.010 0.000 0.363 108 F C 2.307 178.224 175.800 0.194 0.000 1.123 108 F CA 0.597 58.741 58.000 0.241 0.000 1.307 108 F CB 0.597 39.797 39.000 0.333 0.000 1.115 108 F HN 0.424 nan 8.300 nan 0.000 0.592 109 T N -0.819 113.999 114.554 0.440 0.000 2.881 109 T HA -0.134 4.221 4.350 0.009 0.000 0.270 109 T C 0.274 175.028 174.700 0.091 0.000 1.068 109 T CA 1.235 63.480 62.100 0.243 0.000 1.131 109 T CB -0.375 68.648 68.868 0.259 0.000 0.871 109 T HN 0.707 nan 8.240 nan 0.000 0.479 110 Q N -0.954 118.829 119.800 -0.029 0.000 2.511 110 Q HA 0.463 4.808 4.340 0.009 0.000 0.289 110 Q C -0.115 175.712 176.000 -0.288 0.000 1.021 110 Q CA -0.953 54.696 55.803 -0.257 0.000 0.785 110 Q CB 1.301 29.767 28.738 -0.453 0.000 1.472 110 Q HN 0.104 nan 8.270 nan 0.000 0.411 111 E N -0.024 120.051 120.200 -0.209 0.000 2.072 111 E HA 0.015 4.371 4.350 0.009 0.000 0.190 111 E C -0.060 176.421 176.600 -0.198 0.000 0.982 111 E CA 1.099 57.414 56.400 -0.142 0.000 0.803 111 E CB 0.478 30.128 29.700 -0.084 0.000 0.755 111 E HN 0.343 nan 8.360 nan 0.000 0.453 112 V N 1.655 121.407 119.914 -0.271 0.000 2.444 112 V HA 0.251 4.377 4.120 0.009 0.000 0.294 112 V C -0.910 175.003 176.094 -0.302 0.000 1.022 112 V CA -0.593 61.592 62.300 -0.191 0.000 0.850 112 V CB 0.935 32.693 31.823 -0.109 0.000 0.992 112 V HN 0.015 nan 8.190 nan 0.000 0.426 113 F N 2.472 122.375 119.950 -0.077 0.000 2.421 113 F HA 0.546 5.078 4.527 0.009 0.000 0.337 113 F C 0.780 176.543 175.800 -0.062 0.000 1.105 113 F CA -0.435 57.531 58.000 -0.058 0.000 1.049 113 F CB 1.288 40.252 39.000 -0.060 0.000 1.139 113 F HN 0.412 nan 8.300 nan 0.000 0.479 114 E N 1.364 121.630 120.200 0.111 0.000 2.207 114 E HA 0.709 5.065 4.350 0.009 0.000 0.270 114 E C -0.249 176.375 176.600 0.038 0.000 0.927 114 E CA -0.805 55.623 56.400 0.048 0.000 0.799 114 E CB 2.470 32.181 29.700 0.018 0.000 1.172 114 E HN 0.832 nan 8.360 nan 0.000 0.404 115 G N 0.289 109.091 108.800 0.003 0.000 2.684 115 G HA2 0.548 4.513 3.960 0.009 0.000 0.290 115 G HA3 0.548 4.513 3.960 0.009 0.000 0.290 115 G C -1.203 173.691 174.900 -0.010 0.000 1.425 115 G CA -0.562 44.530 45.100 -0.014 0.000 0.822 115 G HN 0.457 nan 8.290 nan 0.000 0.482 116 S N -1.905 113.796 115.700 0.001 0.000 2.556 116 S HA 0.815 5.290 4.470 0.009 0.000 0.271 116 S C -1.566 173.058 174.600 0.041 0.000 1.135 116 S CA -0.821 57.396 58.200 0.027 0.000 0.858 116 S CB 1.960 65.180 63.200 0.033 0.000 1.114 116 S HN 1.802 nan 8.310 nan 0.000 0.468 117 V N 1.086 121.044 119.914 0.074 0.000 2.888 117 V HA 0.820 4.945 4.120 0.009 0.000 0.309 117 V C -0.061 176.084 176.094 0.085 0.000 1.114 117 V CA -0.309 62.044 62.300 0.088 0.000 0.940 117 V CB 1.697 33.606 31.823 0.143 0.000 1.021 117 V HN 1.654 nan 8.190 nan 0.000 0.426 118 A N 3.578 126.436 122.820 0.064 0.000 2.462 118 A HA 0.320 4.645 4.320 0.009 0.000 0.243 118 A C 1.074 178.693 177.584 0.058 0.000 1.076 118 A CA 0.709 52.778 52.037 0.054 0.000 0.773 118 A CB 0.276 19.299 19.000 0.038 0.000 1.010 118 A HN 1.096 nan 8.150 nan 0.000 0.493 119 E N 2.225 122.458 120.200 0.056 0.000 2.097 119 E HA -0.191 4.165 4.350 0.009 0.000 0.196 119 E C 1.489 178.111 176.600 0.036 0.000 1.000 119 E CA 1.431 57.863 56.400 0.054 0.000 0.804 119 E CB -0.159 29.570 29.700 0.050 0.000 0.740 119 E HN 0.812 nan 8.360 nan 0.000 0.454 120 G N 0.024 108.841 108.800 0.029 0.000 3.314 120 G HA2 0.349 4.314 3.960 0.009 0.000 0.238 120 G HA3 0.349 4.314 3.960 0.009 0.000 0.238 120 G C 0.071 174.981 174.900 0.016 0.000 1.184 120 G CA 0.206 45.318 45.100 0.019 0.000 0.806 120 G HN 0.340 nan 8.290 nan 0.000 0.536 121 A N 0.716 123.548 122.820 0.020 0.000 2.488 121 A HA 0.473 4.798 4.320 0.009 0.000 0.249 121 A C 0.892 178.480 177.584 0.006 0.000 1.083 121 A CA -0.199 51.849 52.037 0.018 0.000 0.768 121 A CB 0.169 19.188 19.000 0.031 0.000 1.017 121 A HN 0.983 nan 8.150 nan 0.000 0.496 122 V N 1.081 120.997 119.914 0.004 0.000 2.872 122 V HA 0.310 4.436 4.120 0.009 0.000 0.307 122 V C -2.430 173.659 176.094 -0.009 0.000 1.072 122 V CA -1.813 60.485 62.300 -0.003 0.000 1.148 122 V CB -0.219 31.604 31.823 -0.001 0.000 0.954 122 V HN 0.724 nan 8.190 nan 0.000 0.490 123 P HA 0.305 nan 4.420 nan 0.000 0.264 123 P C 0.963 178.254 177.300 -0.015 0.000 1.183 123 P CA 1.707 64.790 63.100 -0.028 0.000 0.763 123 P CB 0.642 32.320 31.700 -0.036 0.000 0.807 124 G N 1.427 110.222 108.800 -0.009 0.000 2.179 124 G HA2 -0.194 3.772 3.960 0.009 0.000 0.220 124 G HA3 -0.194 3.772 3.960 0.009 0.000 0.220 124 G C 0.209 175.114 174.900 0.009 0.000 0.990 124 G CA -0.176 44.924 45.100 0.000 0.000 0.646 124 G HN 0.576 nan 8.290 nan 0.000 0.517 125 T N 2.575 117.138 114.554 0.015 0.000 2.799 125 T HA 0.488 4.844 4.350 0.009 0.000 0.296 125 T C 0.766 175.487 174.700 0.034 0.000 0.947 125 T CA 0.582 62.695 62.100 0.023 0.000 1.141 125 T CB 1.275 70.159 68.868 0.026 0.000 0.891 125 T HN 0.335 nan 8.240 nan 0.000 0.533 126 S N 2.547 118.260 115.700 0.021 0.000 2.549 126 S HA 0.131 4.607 4.470 0.009 0.000 0.283 126 S C 1.286 175.897 174.600 0.019 0.000 1.320 126 S CA -0.781 57.427 58.200 0.014 0.000 1.058 126 S CB 0.864 64.064 63.200 -0.001 0.000 0.882 126 S HN 0.545 nan 8.310 nan 0.000 0.498 127 V N 2.944 122.865 119.914 0.011 0.000 2.854 127 V HA 0.313 4.438 4.120 0.009 0.000 0.236 127 V C 0.398 176.474 176.094 -0.030 0.000 1.157 127 V CA 0.718 63.019 62.300 0.001 0.000 1.187 127 V CB -0.256 31.563 31.823 -0.006 0.000 0.949 127 V HN 0.916 nan 8.190 nan 0.000 0.488 128 M N -1.018 118.546 119.600 -0.061 0.000 3.008 128 M HA 0.590 5.076 4.480 0.009 0.000 0.271 128 M C -1.392 174.840 176.300 -0.114 0.000 1.265 128 M CA -0.788 54.469 55.300 -0.073 0.000 0.817 128 M CB 2.540 35.093 32.600 -0.078 0.000 1.638 128 M HN -0.103 nan 8.290 nan 0.000 0.479 129 K N 1.771 122.089 120.400 -0.136 0.000 2.471 129 K HA 0.680 5.006 4.320 0.009 0.000 0.252 129 K C -1.453 174.905 176.600 -0.402 0.000 0.938 129 K CA -0.754 55.398 56.287 -0.225 0.000 0.796 129 K CB 2.439 34.844 32.500 -0.158 0.000 1.161 129 K HN 0.742 nan 8.250 nan 0.000 0.425 130 V N 0.522 120.081 119.914 -0.593 0.000 2.612 130 V HA 0.776 4.902 4.120 0.009 0.000 0.301 130 V C -0.520 175.178 176.094 -0.659 0.000 1.046 130 V CA -0.441 61.244 62.300 -1.024 0.000 0.946 130 V CB 1.350 32.704 31.823 -0.780 0.000 1.003 130 V HN 0.835 nan 8.190 nan 0.000 0.459 131 S N 1.924 117.390 115.700 -0.391 0.000 2.546 131 S HA 0.967 5.443 4.470 0.009 0.000 0.274 131 S C -0.535 174.189 174.600 0.208 0.000 1.121 131 S CA -0.193 58.000 58.200 -0.012 0.000 0.887 131 S CB 1.657 64.886 63.200 0.047 0.000 1.094 131 S HN 2.186 nan 8.310 nan 0.000 0.474 132 A N 1.500 124.393 122.820 0.122 0.000 2.498 132 A HA 0.952 5.277 4.320 0.009 0.000 0.298 132 A C -0.090 177.472 177.584 -0.038 0.000 1.075 132 A CA -0.648 51.326 52.037 -0.105 0.000 0.714 132 A CB 1.473 20.112 19.000 -0.601 0.000 1.299 132 A HN 1.492 nan 8.150 nan 0.000 0.407 133 T N -1.365 113.164 114.554 -0.043 0.000 2.940 133 T HA 0.768 5.124 4.350 0.009 0.000 0.288 133 T C -1.196 173.472 174.700 -0.052 0.000 1.045 133 T CA -0.606 61.479 62.100 -0.025 0.000 1.018 133 T CB 2.016 70.890 68.868 0.010 0.000 1.151 133 T HN 0.559 nan 8.240 nan 0.000 0.529 134 D N -0.466 119.911 120.400 -0.038 0.000 2.936 134 D HA 0.473 5.119 4.640 0.009 0.000 0.238 134 D C 0.569 176.858 176.300 -0.019 0.000 1.248 134 D CA -0.649 53.329 54.000 -0.037 0.000 0.903 134 D CB 2.254 43.024 40.800 -0.051 0.000 1.544 134 D HN 0.670 nan 8.370 nan 0.000 0.543 135 A N 3.550 126.363 122.820 -0.011 0.000 2.119 135 A HA 0.009 4.335 4.320 0.009 0.000 0.216 135 A C 0.819 178.400 177.584 -0.005 0.000 1.152 135 A CA 0.650 52.684 52.037 -0.005 0.000 0.708 135 A CB 0.051 19.051 19.000 0.001 0.000 0.805 135 A HN 0.534 nan 8.150 nan 0.000 0.460 136 D N 0.384 120.780 120.400 -0.007 0.000 2.393 136 D HA 0.085 4.730 4.640 0.009 0.000 0.246 136 D C -0.373 175.920 176.300 -0.011 0.000 1.275 136 D CA -0.147 53.850 54.000 -0.005 0.000 0.979 136 D CB 0.193 40.991 40.800 -0.003 0.000 1.101 136 D HN 0.125 nan 8.370 nan 0.000 0.505 137 D N 0.823 121.215 120.400 -0.013 0.000 2.342 137 D HA -0.037 4.608 4.640 0.009 0.000 0.260 137 D C 0.411 176.686 176.300 -0.041 0.000 1.278 137 D CA -0.158 53.827 54.000 -0.024 0.000 0.910 137 D CB 0.311 41.098 40.800 -0.022 0.000 1.079 137 D HN 0.252 nan 8.370 nan 0.000 0.496 138 D N 2.346 122.721 120.400 -0.041 0.000 2.339 138 D HA -0.060 4.585 4.640 0.009 0.000 0.217 138 D C 1.255 177.509 176.300 -0.076 0.000 1.050 138 D CA 0.010 53.978 54.000 -0.054 0.000 0.856 138 D CB 0.461 41.241 40.800 -0.034 0.000 0.922 138 D HN 0.226 nan 8.370 nan 0.000 0.518 139 V N 0.653 120.523 119.914 -0.072 0.000 2.788 139 V HA 0.024 4.150 4.120 0.009 0.000 0.241 139 V C 1.873 177.905 176.094 -0.103 0.000 1.083 139 V CA 0.607 62.861 62.300 -0.076 0.000 1.103 139 V CB -0.117 31.676 31.823 -0.049 0.000 0.800 139 V HN 0.151 nan 8.190 nan 0.000 0.476 140 N N 0.304 118.946 118.700 -0.097 0.000 2.414 140 N HA 0.059 4.805 4.740 0.009 0.000 0.177 140 N C 0.943 176.367 175.510 -0.144 0.000 1.062 140 N CA 1.065 54.055 53.050 -0.099 0.000 0.890 140 N CB 0.831 39.285 38.487 -0.055 0.000 1.070 140 N HN 0.646 nan 8.380 nan 0.000 0.454 141 T N -2.944 111.516 114.554 -0.157 0.000 2.883 141 T HA 0.388 4.744 4.350 0.009 0.000 0.284 141 T C -0.016 174.530 174.700 -0.258 0.000 1.041 141 T CA -0.559 61.447 62.100 -0.156 0.000 1.007 141 T CB 0.960 69.804 68.868 -0.041 0.000 1.220 141 T HN -0.075 nan 8.240 nan 0.000 0.552 142 Y N 0.440 120.733 120.300 -0.012 0.000 2.532 142 Y HA 0.315 4.870 4.550 0.008 0.000 0.283 142 Y C 1.849 177.734 175.900 -0.025 0.000 1.181 142 Y CA -0.730 57.358 58.100 -0.019 0.000 1.256 142 Y CB -0.433 38.016 38.460 -0.018 0.000 1.112 142 Y HN 0.531 nan 8.280 nan 0.000 0.521 143 N N 0.316 119.059 118.700 0.073 0.000 2.520 143 N HA -0.040 4.706 4.740 0.009 0.000 0.185 143 N C 1.384 176.902 175.510 0.013 0.000 1.068 143 N CA 0.971 54.044 53.050 0.038 0.000 0.911 143 N CB 0.188 38.687 38.487 0.019 0.000 0.961 143 N HN 0.339 nan 8.380 nan 0.000 0.446 144 A N -0.730 122.095 122.820 0.008 0.000 2.545 144 A HA 0.545 4.870 4.320 0.009 0.000 0.263 144 A C 0.539 178.115 177.584 -0.013 0.000 1.202 144 A CA -0.298 51.731 52.037 -0.014 0.000 0.959 144 A CB 0.246 19.233 19.000 -0.021 0.000 1.124 144 A HN 0.111 nan 8.150 nan 0.000 0.543 145 A N 0.985 123.824 122.820 0.031 0.000 2.437 145 A HA 0.577 4.903 4.320 0.009 0.000 0.303 145 A C -0.102 177.458 177.584 -0.040 0.000 1.324 145 A CA -0.026 52.039 52.037 0.047 0.000 0.983 145 A CB -0.742 18.377 19.000 0.199 0.000 1.142 145 A HN 0.415 nan 8.150 nan 0.000 0.541 146 I N 2.343 122.844 120.570 -0.115 0.000 2.342 146 I HA 0.424 4.599 4.170 0.009 0.000 0.291 146 I C 0.703 176.626 176.117 -0.323 0.000 1.010 146 I CA 0.093 61.227 61.300 -0.278 0.000 1.308 146 I CB 1.631 39.372 38.000 -0.431 0.000 1.400 146 I HN 0.631 nan 8.210 nan 0.000 0.488 147 A N 6.767 129.395 122.820 -0.320 0.000 2.318 147 A HA 0.675 5.000 4.320 0.009 0.000 0.324 147 A C -1.283 176.129 177.584 -0.286 0.000 1.170 147 A CA -0.375 51.528 52.037 -0.223 0.000 0.810 147 A CB 0.445 19.389 19.000 -0.093 0.000 1.198 147 A HN 0.572 nan 8.150 nan 0.000 0.484 148 Y N 1.330 121.626 120.300 -0.006 0.000 2.320 148 Y HA 0.549 5.105 4.550 0.010 0.000 0.334 148 Y C 1.131 177.051 175.900 0.034 0.000 1.055 148 Y CA 0.138 58.252 58.100 0.023 0.000 1.143 148 Y CB 1.970 40.442 38.460 0.019 0.000 1.193 148 Y HN 0.748 nan 8.280 nan 0.000 0.477 149 T N 0.344 115.018 114.554 0.200 0.000 2.906 149 T HA 0.715 5.071 4.350 0.009 0.000 0.295 149 T C -0.834 173.944 174.700 0.130 0.000 1.075 149 T CA -0.901 61.278 62.100 0.130 0.000 1.005 149 T CB 1.504 70.421 68.868 0.082 0.000 1.136 149 T HN 0.435 nan 8.240 nan 0.000 0.498 150 I N 2.393 123.019 120.570 0.092 0.000 2.321 150 I HA 0.267 4.443 4.170 0.009 0.000 0.291 150 I C 1.019 177.176 176.117 0.067 0.000 0.998 150 I CA -0.797 60.549 61.300 0.077 0.000 1.227 150 I CB 1.761 39.803 38.000 0.072 0.000 1.368 150 I HN 0.522 nan 8.210 nan 0.000 0.466 151 V N 4.043 123.994 119.914 0.062 0.000 2.331 151 V HA -0.023 4.102 4.120 0.009 0.000 0.242 151 V C 0.852 176.974 176.094 0.047 0.000 1.034 151 V CA 1.164 63.496 62.300 0.052 0.000 1.027 151 V CB -0.114 31.739 31.823 0.050 0.000 0.667 151 V HN 0.870 nan 8.190 nan 0.000 0.457 152 S N -1.078 114.651 115.700 0.048 0.000 2.651 152 S HA 0.658 5.134 4.470 0.009 0.000 0.279 152 S C -1.053 173.588 174.600 0.069 0.000 1.148 152 S CA -0.674 57.556 58.200 0.051 0.000 0.837 152 S CB 2.685 65.908 63.200 0.039 0.000 1.138 152 S HN 0.317 nan 8.310 nan 0.000 0.478 153 Q N 0.285 120.135 119.800 0.082 0.000 2.305 153 Q HA 0.520 4.866 4.340 0.009 0.000 0.271 153 Q C -2.414 173.653 176.000 0.111 0.000 1.046 153 Q CA -0.352 55.530 55.803 0.132 0.000 0.798 153 Q CB 2.003 30.846 28.738 0.176 0.000 1.286 153 Q HN 0.773 nan 8.270 nan 0.000 0.435 154 D N 5.245 125.715 120.400 0.117 0.000 2.620 154 D HA 0.458 5.103 4.640 0.009 0.000 0.252 154 D C -2.566 173.716 176.300 -0.031 0.000 1.207 154 D CA -1.609 52.411 54.000 0.033 0.000 0.884 154 D CB 2.064 42.871 40.800 0.013 0.000 1.262 154 D HN 0.240 nan 8.370 nan 0.000 0.552 155 P HA 0.242 nan 4.420 nan 0.000 0.278 155 P C -0.374 176.877 177.300 -0.081 0.000 1.266 155 P CA -0.311 62.678 63.100 -0.184 0.000 0.807 155 P CB 0.854 32.315 31.700 -0.400 0.000 1.094 156 E N -0.084 120.063 120.200 -0.089 0.000 2.311 156 E HA 0.241 4.596 4.350 0.009 0.000 0.198 156 E C -0.317 176.232 176.600 -0.085 0.000 1.115 156 E CA -0.021 56.363 56.400 -0.026 0.000 1.140 156 E CB -0.339 29.355 29.700 -0.009 0.000 1.204 156 E HN 0.298 nan 8.360 nan 0.000 0.446 157 L N 0.453 121.550 121.223 -0.209 0.000 2.388 157 L HA 0.327 4.673 4.340 0.009 0.000 0.264 157 L C -1.673 175.060 176.870 -0.227 0.000 0.998 157 L CA -2.046 52.605 54.840 -0.315 0.000 0.817 157 L CB 2.252 43.971 42.059 -0.567 0.000 1.338 157 L HN -0.114 nan 8.230 nan 0.000 0.414 158 P HA -0.055 nan 4.420 nan 0.000 0.223 158 P C -0.272 176.722 177.300 -0.510 0.000 1.151 158 P CA 1.154 64.029 63.100 -0.374 0.000 0.787 158 P CB 0.164 31.557 31.700 -0.512 0.000 0.788 159 H N -1.574 117.484 119.070 -0.019 0.000 2.865 159 H HA 0.313 4.874 4.556 0.009 0.000 0.372 159 H C 1.101 176.415 175.328 -0.023 0.000 1.173 159 H CA -1.006 55.025 56.048 -0.029 0.000 1.147 159 H CB 1.511 31.246 29.762 -0.045 0.000 1.805 159 H HN -0.209 nan 8.280 nan 0.000 0.553 160 K N 0.222 120.687 120.400 0.110 0.000 2.459 160 K HA 0.104 4.429 4.320 0.009 0.000 0.193 160 K C -0.276 176.361 176.600 0.063 0.000 1.030 160 K CA 0.653 56.981 56.287 0.069 0.000 1.026 160 K CB 0.302 32.831 32.500 0.049 0.000 0.809 160 K HN 0.342 nan 8.250 nan 0.000 0.504 161 N N 1.214 119.942 118.700 0.047 0.000 2.757 161 N HA 0.133 4.878 4.740 0.009 0.000 0.296 161 N C 0.049 175.520 175.510 -0.065 0.000 1.874 161 N CA -0.160 52.896 53.050 0.010 0.000 0.885 161 N CB 1.122 39.610 38.487 0.002 0.000 1.242 161 N HN 0.106 nan 8.380 nan 0.000 0.488 162 M N -0.354 119.145 119.600 -0.168 0.000 2.254 162 M HA 0.126 4.612 4.480 0.009 0.000 0.265 162 M C 0.194 176.063 176.300 -0.718 0.000 1.066 162 M CA 1.144 56.137 55.300 -0.512 0.000 1.123 162 M CB -0.498 31.561 32.600 -0.903 0.000 1.388 162 M HN 0.100 nan 8.290 nan 0.000 0.425 163 F N -1.385 118.496 119.950 -0.114 0.000 2.598 163 F HA 0.560 5.093 4.527 0.009 0.000 0.327 163 F C 0.499 176.268 175.800 -0.052 0.000 1.057 163 F CA -0.892 57.053 58.000 -0.092 0.000 0.957 163 F CB 1.521 40.455 39.000 -0.110 0.000 1.278 163 F HN -0.300 nan 8.300 nan 0.000 0.484 164 T N 0.298 114.951 114.554 0.164 0.000 2.883 164 T HA 0.676 5.032 4.350 0.009 0.000 0.296 164 T C -1.928 172.811 174.700 0.066 0.000 1.117 164 T CA -0.605 61.547 62.100 0.087 0.000 1.006 164 T CB 1.768 70.663 68.868 0.045 0.000 1.191 164 T HN 0.534 nan 8.240 nan 0.000 0.508 165 V N 3.424 123.365 119.914 0.046 0.000 2.680 165 V HA 0.587 4.713 4.120 0.009 0.000 0.309 165 V C -0.355 175.756 176.094 0.029 0.000 1.052 165 V CA -1.008 61.305 62.300 0.021 0.000 0.908 165 V CB 1.934 33.774 31.823 0.027 0.000 1.001 165 V HN 0.935 nan 8.190 nan 0.000 0.431 166 N N 4.799 123.501 118.700 0.004 0.000 2.442 166 N HA 0.142 4.887 4.740 0.009 0.000 0.265 166 N C 1.258 176.815 175.510 0.079 0.000 1.138 166 N CA -0.045 53.019 53.050 0.022 0.000 0.956 166 N CB 1.099 39.583 38.487 -0.005 0.000 1.067 166 N HN 0.815 nan 8.380 nan 0.000 0.474 167 R N 2.616 123.181 120.500 0.109 0.000 2.237 167 R HA -0.041 4.305 4.340 0.009 0.000 0.219 167 R C -0.108 176.337 176.300 0.242 0.000 1.080 167 R CA 0.941 57.146 56.100 0.175 0.000 0.995 167 R CB 0.157 30.510 30.300 0.088 0.000 0.875 167 R HN 0.416 nan 8.270 nan 0.000 0.462 168 D N 0.894 121.398 120.400 0.174 0.000 2.290 168 D HA -0.067 4.579 4.640 0.009 0.000 0.224 168 D C 1.933 178.358 176.300 0.209 0.000 0.967 168 D CA 2.055 56.154 54.000 0.166 0.000 0.893 168 D CB -0.084 40.766 40.800 0.083 0.000 1.037 168 D HN 0.401 nan 8.370 nan 0.000 0.477 169 T N -2.819 111.782 114.554 0.078 0.000 3.044 169 T HA 0.291 4.647 4.350 0.009 0.000 0.255 169 T C 1.731 176.273 174.700 -0.263 0.000 1.073 169 T CA 1.058 63.140 62.100 -0.030 0.000 1.125 169 T CB 0.541 69.385 68.868 -0.041 0.000 0.908 169 T HN 0.225 nan 8.240 nan 0.000 0.480 170 G N 0.875 109.425 108.800 -0.417 0.000 2.157 170 G HA2 -0.217 3.749 3.960 0.009 0.000 0.248 170 G HA3 -0.217 3.749 3.960 0.009 0.000 0.248 170 G C 0.061 174.713 174.900 -0.414 0.000 0.979 170 G CA -0.063 44.545 45.100 -0.820 0.000 0.650 170 G HN 0.724 nan 8.290 nan 0.000 0.529 171 V N 1.763 121.537 119.914 -0.232 0.000 2.521 171 V HA 0.369 4.494 4.120 0.009 0.000 0.286 171 V C 1.050 177.079 176.094 -0.108 0.000 1.034 171 V CA 0.135 62.345 62.300 -0.149 0.000 1.045 171 V CB 1.101 32.871 31.823 -0.088 0.000 0.974 171 V HN 0.320 nan 8.190 nan 0.000 0.480 172 I N 4.793 125.298 120.570 -0.108 0.000 2.331 172 I HA 0.358 4.534 4.170 0.009 0.000 0.292 172 I C 0.426 176.539 176.117 -0.006 0.000 0.998 172 I CA 0.495 61.755 61.300 -0.065 0.000 1.267 172 I CB 1.272 39.194 38.000 -0.130 0.000 1.386 172 I HN 0.593 nan 8.210 nan 0.000 0.476 173 S N 4.376 120.111 115.700 0.058 0.000 2.638 173 S HA 0.490 4.966 4.470 0.009 0.000 0.302 173 S C -0.373 174.339 174.600 0.186 0.000 1.096 173 S CA -0.742 57.512 58.200 0.091 0.000 0.953 173 S CB 2.218 65.443 63.200 0.043 0.000 1.107 173 S HN 0.265 nan 8.310 nan 0.000 0.503 174 V N 2.973 122.974 119.914 0.145 0.000 2.485 174 V HA 0.055 4.181 4.120 0.009 0.000 0.287 174 V C 0.977 177.047 176.094 -0.039 0.000 1.022 174 V CA 0.147 62.464 62.300 0.028 0.000 1.067 174 V CB 0.531 32.345 31.823 -0.016 0.000 0.967 174 V HN 0.780 nan 8.190 nan 0.000 0.479 175 L N 4.889 126.047 121.223 -0.107 0.000 2.221 175 L HA 0.266 4.612 4.340 0.009 0.000 0.202 175 L C 1.097 177.909 176.870 -0.097 0.000 1.074 175 L CA 1.766 56.559 54.840 -0.079 0.000 0.795 175 L CB 0.324 42.342 42.059 -0.067 0.000 0.960 175 L HN 0.766 nan 8.230 nan 0.000 0.458 176 T N -1.919 112.551 114.554 -0.141 0.000 2.887 176 T HA 0.543 4.899 4.350 0.009 0.000 0.292 176 T C -0.524 174.121 174.700 -0.092 0.000 1.087 176 T CA -0.143 61.893 62.100 -0.107 0.000 1.009 176 T CB 1.178 69.977 68.868 -0.115 0.000 1.203 176 T HN 0.330 nan 8.240 nan 0.000 0.518 177 S N 0.094 115.772 115.700 -0.036 0.000 2.652 177 S HA 0.653 5.128 4.470 0.009 0.000 0.270 177 S C 1.067 175.698 174.600 0.051 0.000 1.243 177 S CA 0.227 58.422 58.200 -0.007 0.000 0.999 177 S CB 0.960 64.163 63.200 0.005 0.000 0.973 177 S HN 1.903 nan 8.310 nan 0.000 0.544 178 G N -0.050 108.765 108.800 0.024 0.000 2.183 178 G HA2 -0.132 3.834 3.960 0.009 0.000 0.168 178 G HA3 -0.132 3.834 3.960 0.009 0.000 0.168 178 G C -0.211 174.697 174.900 0.012 0.000 1.008 178 G CA -0.461 44.655 45.100 0.028 0.000 0.677 178 G HN 0.695 nan 8.290 nan 0.000 0.498 179 L N 1.235 122.455 121.223 -0.005 0.000 2.453 179 L HA 0.531 4.876 4.340 0.009 0.000 0.272 179 L C -0.079 176.845 176.870 0.090 0.000 1.182 179 L CA 0.137 55.006 54.840 0.048 0.000 0.858 179 L CB 0.962 43.025 42.059 0.006 0.000 1.120 179 L HN 0.200 nan 8.230 nan 0.000 0.474 180 D N 1.824 122.313 120.400 0.148 0.000 2.613 180 D HA 0.151 4.797 4.640 0.009 0.000 0.230 180 D C 0.499 176.859 176.300 0.100 0.000 1.365 180 D CA -0.594 53.465 54.000 0.098 0.000 0.976 180 D CB 1.251 42.091 40.800 0.067 0.000 1.415 180 D HN 0.393 nan 8.370 nan 0.000 0.589 181 R N 2.594 123.138 120.500 0.074 0.000 2.081 181 R HA -0.107 4.239 4.340 0.009 0.000 0.235 181 R C 1.101 177.405 176.300 0.005 0.000 1.131 181 R CA 1.564 57.700 56.100 0.060 0.000 0.960 181 R CB 0.211 30.541 30.300 0.049 0.000 0.856 181 R HN 0.459 nan 8.270 nan 0.000 0.436 182 E N -0.330 119.856 120.200 -0.023 0.000 2.502 182 E HA 0.020 4.375 4.350 0.009 0.000 0.194 182 E C 1.004 177.519 176.600 -0.140 0.000 1.062 182 E CA 0.351 56.713 56.400 -0.064 0.000 0.867 182 E CB 0.611 30.283 29.700 -0.047 0.000 0.888 182 E HN 0.234 nan 8.360 nan 0.000 0.510 183 S N -0.222 115.367 115.700 -0.186 0.000 2.527 183 S HA 0.140 4.615 4.470 0.009 0.000 0.225 183 S C -0.220 173.919 174.600 -0.768 0.000 1.046 183 S CA 0.128 58.051 58.200 -0.461 0.000 0.929 183 S CB 0.091 63.080 63.200 -0.352 0.000 0.851 183 S HN 0.233 nan 8.310 nan 0.000 0.565 184 Y N 1.540 121.824 120.300 -0.027 0.000 2.535 184 Y HA 0.386 4.941 4.550 0.009 0.000 0.341 184 Y C -2.298 173.571 175.900 -0.051 0.000 1.041 184 Y CA -2.236 55.800 58.100 -0.107 0.000 1.307 184 Y CB 1.224 39.550 38.460 -0.224 0.000 1.095 184 Y HN 0.166 nan 8.280 nan 0.000 0.534 185 P HA 0.030 nan 4.420 nan 0.000 0.231 185 P C -0.085 177.282 177.300 0.111 0.000 1.168 185 P CA 0.763 63.916 63.100 0.087 0.000 0.779 185 P CB 0.719 32.440 31.700 0.035 0.000 0.844 186 T N -0.166 114.404 114.554 0.026 0.000 2.886 186 T HA 0.487 4.843 4.350 0.009 0.000 0.292 186 T C -1.241 173.398 174.700 -0.102 0.000 1.012 186 T CA -0.194 61.927 62.100 0.035 0.000 0.982 186 T CB 1.197 70.071 68.868 0.010 0.000 1.018 186 T HN -0.173 nan 8.240 nan 0.000 0.451 187 Y N 0.953 121.299 120.300 0.077 0.000 2.361 187 Y HA 0.460 5.015 4.550 0.009 0.000 0.337 187 Y C 0.496 176.396 175.900 0.001 0.000 0.965 187 Y CA -0.875 57.269 58.100 0.072 0.000 1.091 187 Y CB 1.951 40.519 38.460 0.179 0.000 1.182 187 Y HN 0.530 nan 8.280 nan 0.000 0.450 188 T N 5.525 120.154 114.554 0.124 0.000 2.753 188 T HA 0.511 4.866 4.350 0.009 0.000 0.297 188 T C -0.342 174.400 174.700 0.070 0.000 0.981 188 T CA -0.594 61.543 62.100 0.061 0.000 0.956 188 T CB -0.038 68.846 68.868 0.026 0.000 0.936 188 T HN 0.340 nan 8.240 nan 0.000 0.463 189 L N 3.246 124.485 121.223 0.027 0.000 2.295 189 L HA 0.541 4.886 4.340 0.009 0.000 0.285 189 L C -0.099 176.768 176.870 -0.005 0.000 1.035 189 L CA -1.236 53.615 54.840 0.020 0.000 0.806 189 L CB 1.359 43.403 42.059 -0.025 0.000 1.214 189 L HN 0.306 nan 8.230 nan 0.000 0.426 190 V N 4.322 124.241 119.914 0.009 0.000 2.368 190 V HA 0.196 4.322 4.120 0.009 0.000 0.266 190 V C 0.327 176.423 176.094 0.005 0.000 1.045 190 V CA -0.561 61.735 62.300 -0.008 0.000 0.899 190 V CB 1.350 33.178 31.823 0.008 0.000 1.006 190 V HN 0.546 nan 8.190 nan 0.000 0.470 191 V N 3.009 122.905 119.914 -0.031 0.000 2.612 191 V HA 0.675 4.800 4.120 0.009 0.000 0.301 191 V C -0.390 175.799 176.094 0.158 0.000 1.046 191 V CA -0.690 61.639 62.300 0.049 0.000 0.946 191 V CB 1.576 33.415 31.823 0.027 0.000 1.003 191 V HN 0.870 nan 8.190 nan 0.000 0.459 192 Q N 2.189 122.159 119.800 0.283 0.000 2.342 192 Q HA 0.785 5.130 4.340 0.009 0.000 0.267 192 Q C -0.855 175.348 176.000 0.339 0.000 1.038 192 Q CA -0.811 55.187 55.803 0.324 0.000 0.832 192 Q CB 2.127 30.961 28.738 0.160 0.000 1.323 192 Q HN 1.211 nan 8.270 nan 0.000 0.448 193 A N 2.118 125.057 122.820 0.198 0.000 2.311 193 A HA 0.810 5.135 4.320 0.009 0.000 0.306 193 A C -1.278 176.195 177.584 -0.185 0.000 1.189 193 A CA -0.311 51.581 52.037 -0.242 0.000 0.791 193 A CB 1.196 19.763 19.000 -0.722 0.000 1.172 193 A HN 0.681 nan 8.150 nan 0.000 0.481 194 A N 3.153 125.856 122.820 -0.196 0.000 2.343 194 A HA 0.704 5.030 4.320 0.009 0.000 0.316 194 A C -0.240 177.260 177.584 -0.141 0.000 1.104 194 A CA -0.550 51.414 52.037 -0.121 0.000 0.768 194 A CB 0.657 19.619 19.000 -0.064 0.000 1.213 194 A HN 0.921 nan 8.150 nan 0.000 0.456 195 D N 0.809 121.150 120.400 -0.099 0.000 2.440 195 D HA 0.386 5.031 4.640 0.009 0.000 0.269 195 D C 0.510 176.786 176.300 -0.040 0.000 1.249 195 D CA -0.514 53.443 54.000 -0.071 0.000 1.055 195 D CB 0.048 40.819 40.800 -0.047 0.000 1.104 195 D HN 0.631 nan 8.370 nan 0.000 0.561 196 L N -1.286 119.935 121.223 -0.003 0.000 3.634 196 L HA -0.306 4.040 4.340 0.009 0.000 0.423 196 L C 0.034 176.873 176.870 -0.052 0.000 1.253 196 L CA 0.673 55.515 54.840 0.003 0.000 0.885 196 L CB -1.932 40.126 42.059 -0.003 0.000 1.789 196 L HN 0.640 nan 8.230 nan 0.000 0.904 197 Q N -1.988 117.781 119.800 -0.052 0.000 2.481 197 Q HA -0.316 4.029 4.340 0.009 0.000 0.258 197 Q C 1.255 177.209 176.000 -0.077 0.000 0.961 197 Q CA 1.172 56.926 55.803 -0.083 0.000 1.121 197 Q CB -1.436 27.208 28.738 -0.156 0.000 1.503 197 Q HN 1.051 nan 8.270 nan 0.000 0.544 198 G N -1.130 107.626 108.800 -0.073 0.000 2.231 198 G HA2 -0.231 3.734 3.960 0.009 0.000 0.206 198 G HA3 -0.231 3.734 3.960 0.009 0.000 0.206 198 G C 0.407 175.281 174.900 -0.044 0.000 0.996 198 G CA 0.251 45.315 45.100 -0.061 0.000 0.645 198 G HN 0.247 nan 8.290 nan 0.000 0.498 199 E N 0.506 120.680 120.200 -0.044 0.000 2.415 199 E HA 0.381 4.737 4.350 0.009 0.000 0.197 199 E C 1.907 178.494 176.600 -0.022 0.000 1.007 199 E CA 1.117 57.498 56.400 -0.032 0.000 0.890 199 E CB 0.140 29.818 29.700 -0.038 0.000 0.891 199 E HN 0.620 nan 8.360 nan 0.000 0.496 200 G N -0.454 108.333 108.800 -0.023 0.000 2.882 200 G HA2 0.384 4.349 3.960 0.009 0.000 0.164 200 G HA3 0.384 4.349 3.960 0.009 0.000 0.164 200 G C -0.382 174.510 174.900 -0.012 0.000 1.429 200 G CA -0.721 44.371 45.100 -0.013 0.000 1.059 200 G HN 0.067 nan 8.290 nan 0.000 0.581 201 L N 0.972 122.189 121.223 -0.010 0.000 2.461 201 L HA 0.396 4.742 4.340 0.009 0.000 0.272 201 L C 0.648 177.510 176.870 -0.014 0.000 1.197 201 L CA -0.117 54.720 54.840 -0.006 0.000 0.836 201 L CB 0.880 42.937 42.059 -0.003 0.000 1.105 201 L HN 0.582 nan 8.230 nan 0.000 0.477 202 S N 0.493 116.195 115.700 0.003 0.000 2.627 202 S HA 0.772 5.248 4.470 0.009 0.000 0.283 202 S C -0.650 173.981 174.600 0.051 0.000 1.127 202 S CA -0.737 57.471 58.200 0.013 0.000 0.863 202 S CB 2.406 65.620 63.200 0.023 0.000 1.121 202 S HN 0.634 nan 8.310 nan 0.000 0.479 203 T N 0.630 115.244 114.554 0.101 0.000 2.864 203 T HA 0.800 5.155 4.350 0.009 0.000 0.299 203 T C -1.202 173.690 174.700 0.321 0.000 1.166 203 T CA -0.218 61.992 62.100 0.184 0.000 1.007 203 T CB 1.646 70.638 68.868 0.206 0.000 1.219 203 T HN 1.253 nan 8.240 nan 0.000 0.506 204 T N 0.245 114.955 114.554 0.259 0.000 2.887 204 T HA 0.917 5.272 4.350 0.009 0.000 0.288 204 T C -0.336 174.335 174.700 -0.049 0.000 1.021 204 T CA -0.563 61.635 62.100 0.162 0.000 1.000 204 T CB 1.640 70.550 68.868 0.069 0.000 1.034 204 T HN 0.971 nan 8.240 nan 0.000 0.467 205 A N 1.734 124.290 122.820 -0.440 0.000 2.504 205 A HA 0.884 5.209 4.320 0.009 0.000 0.285 205 A C -1.047 176.367 177.584 -0.283 0.000 1.261 205 A CA -1.150 50.593 52.037 -0.490 0.000 0.741 205 A CB 1.340 19.745 19.000 -0.990 0.000 1.327 205 A HN 0.832 nan 8.150 nan 0.000 0.441 206 K N -0.385 119.923 120.400 -0.153 0.000 2.259 206 K HA 0.690 5.015 4.320 0.009 0.000 0.252 206 K C -0.925 175.680 176.600 0.008 0.000 0.936 206 K CA -0.453 55.795 56.287 -0.065 0.000 0.810 206 K CB 2.282 34.756 32.500 -0.044 0.000 1.143 206 K HN 0.822 nan 8.250 nan 0.000 0.427 207 A N 2.299 125.109 122.820 -0.017 0.000 2.340 207 A HA 0.420 4.745 4.320 0.009 0.000 0.297 207 A C -0.862 176.699 177.584 -0.039 0.000 1.195 207 A CA -0.671 51.357 52.037 -0.014 0.000 0.769 207 A CB 0.705 19.651 19.000 -0.090 0.000 1.163 207 A HN 0.405 nan 8.150 nan 0.000 0.472 208 V N 4.650 124.555 119.914 -0.014 0.000 2.333 208 V HA 0.313 4.439 4.120 0.009 0.000 0.274 208 V C -0.146 175.933 176.094 -0.025 0.000 1.028 208 V CA -0.012 62.282 62.300 -0.010 0.000 0.851 208 V CB 0.547 32.372 31.823 0.004 0.000 1.000 208 V HN 0.722 nan 8.190 nan 0.000 0.456 209 I N 4.180 124.727 120.570 -0.037 0.000 2.321 209 I HA 0.366 4.541 4.170 0.009 0.000 0.291 209 I C 0.355 176.528 176.117 0.093 0.000 0.998 209 I CA -0.045 61.223 61.300 -0.053 0.000 1.227 209 I CB 1.698 39.508 38.000 -0.317 0.000 1.368 209 I HN 0.471 nan 8.210 nan 0.000 0.466 210 T N 5.767 120.368 114.554 0.078 0.000 2.767 210 T HA 0.353 4.709 4.350 0.009 0.000 0.284 210 T C 0.026 174.805 174.700 0.131 0.000 0.973 210 T CA -0.494 61.669 62.100 0.106 0.000 0.996 210 T CB 1.485 70.390 68.868 0.062 0.000 0.927 210 T HN 0.186 nan 8.240 nan 0.000 0.456 211 V N 4.825 124.843 119.914 0.173 0.000 2.432 211 V HA 0.292 4.417 4.120 0.009 0.000 0.271 211 V C 0.462 176.618 176.094 0.104 0.000 1.046 211 V CA -0.556 61.844 62.300 0.167 0.000 0.945 211 V CB 0.454 32.411 31.823 0.224 0.000 0.992 211 V HN 0.741 nan 8.190 nan 0.000 0.471 212 K N 2.603 123.053 120.400 0.083 0.000 2.132 212 K HA 0.402 4.727 4.320 0.009 0.000 0.241 212 K C -0.137 176.493 176.600 0.050 0.000 1.000 212 K CA -0.896 55.425 56.287 0.057 0.000 0.911 212 K CB 0.714 33.242 32.500 0.047 0.000 1.093 212 K HN 0.575 nan 8.250 nan 0.000 0.460 213 D N 0.000 120.422 120.400 0.036 0.000 6.856 213 D HA 0.000 4.646 4.640 0.009 0.000 0.175 213 D CA 0.000 54.017 54.000 0.029 0.000 0.868 213 D CB 0.000 40.812 40.800 0.021 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683