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 3li5_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAQG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCDDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPDGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGANGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKFG IF 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 0.000 176.087 176.117 -0.051 0.000 1.063 3 I CA 0.000 61.260 61.300 -0.066 0.000 1.566 3 I CB 0.000 37.939 38.000 -0.102 0.000 1.214 4 P HA 0.227 nan 4.420 nan 0.000 0.265 4 P C -0.881 176.421 177.300 0.003 0.000 1.193 4 P CA -0.041 63.054 63.100 -0.008 0.000 0.765 4 P CB 1.339 33.044 31.700 0.007 0.000 0.823 5 V N 4.418 124.339 119.914 0.012 0.000 2.540 5 V HA 0.439 4.549 4.120 -0.016 0.000 0.302 5 V C 0.555 176.673 176.094 0.040 0.000 1.035 5 V CA -0.780 61.540 62.300 0.034 0.000 0.873 5 V CB 1.666 33.513 31.823 0.040 0.000 0.992 5 V HN 0.524 nan 8.190 nan 0.000 0.428 6 I N 0.597 121.204 120.570 0.060 0.000 2.648 6 I HA 0.729 4.889 4.170 -0.016 0.000 0.304 6 I C -0.231 175.895 176.117 0.014 0.000 1.009 6 I CA -0.472 60.860 61.300 0.054 0.000 1.114 6 I CB 2.176 40.243 38.000 0.111 0.000 1.293 6 I HN 0.646 nan 8.210 nan 0.000 0.449 7 E N 4.846 125.047 120.200 0.001 0.000 3.651 7 E HA 0.386 4.727 4.350 -0.016 0.000 0.220 7 E C -2.393 174.216 176.600 0.015 0.000 1.222 7 E CA -1.813 54.565 56.400 -0.037 0.000 1.114 7 E CB 0.728 30.386 29.700 -0.071 0.000 1.278 7 E HN 0.591 nan 8.360 nan 0.000 0.412 8 P HA 0.023 nan 4.420 nan 0.000 0.272 8 P C -0.309 177.075 177.300 0.141 0.000 1.240 8 P CA -0.579 62.574 63.100 0.088 0.000 0.791 8 P CB 0.902 32.676 31.700 0.124 0.000 0.978 9 L N 1.757 123.055 121.223 0.125 0.000 2.410 9 L HA 0.270 4.600 4.340 -0.016 0.000 0.273 9 L C -0.718 176.276 176.870 0.207 0.000 1.144 9 L CA 0.114 55.052 54.840 0.165 0.000 0.863 9 L CB -0.851 41.275 42.059 0.111 0.000 1.140 9 L HN 0.100 nan 8.230 nan 0.000 0.463 10 F N 3.290 123.271 119.950 0.052 0.000 2.415 10 F HA 0.461 4.978 4.527 -0.017 0.000 0.348 10 F C 0.664 176.664 175.800 0.335 0.000 1.119 10 F CA -0.343 57.758 58.000 0.168 0.000 1.069 10 F CB 1.544 40.526 39.000 -0.030 0.000 1.124 10 F HN 0.406 nan 8.300 nan 0.000 0.472 11 T N 3.593 118.413 114.554 0.443 0.000 2.794 11 T HA 0.252 4.592 4.350 -0.016 0.000 0.280 11 T C -0.328 174.553 174.700 0.303 0.000 0.987 11 T CA -0.871 61.422 62.100 0.321 0.000 0.993 11 T CB 1.235 70.175 68.868 0.120 0.000 0.939 11 T HN 0.300 nan 8.240 nan 0.000 0.449 12 K N 2.475 122.929 120.400 0.091 0.000 2.448 12 K HA 0.218 4.529 4.320 -0.016 0.000 0.278 12 K C 0.344 176.837 176.600 -0.178 0.000 1.009 12 K CA 0.200 56.275 56.287 -0.354 0.000 0.995 12 K CB 0.129 32.332 32.500 -0.495 0.000 0.917 12 K HN 0.324 nan 8.250 nan 0.000 0.481 13 V N 1.893 121.689 119.914 -0.197 0.000 2.743 13 V HA 0.184 4.294 4.120 -0.016 0.000 0.237 13 V C 0.616 176.687 176.094 -0.037 0.000 1.113 13 V CA 0.955 63.237 62.300 -0.030 0.000 1.141 13 V CB 0.623 32.515 31.823 0.115 0.000 0.873 13 V HN 0.910 nan 8.190 nan 0.000 0.486 14 T N -0.839 113.663 114.554 -0.087 0.000 2.802 14 T HA 0.578 4.918 4.350 -0.016 0.000 0.311 14 T C -1.962 172.665 174.700 -0.123 0.000 1.405 14 T CA -0.457 61.603 62.100 -0.065 0.000 1.016 14 T CB 2.155 71.035 68.868 0.020 0.000 1.352 14 T HN 0.312 nan 8.240 nan 0.000 0.498 15 E N 0.685 120.831 120.200 -0.089 0.000 2.445 15 E HA 0.572 4.913 4.350 -0.016 0.000 0.273 15 E C -1.257 175.319 176.600 -0.040 0.000 0.961 15 E CA -0.636 55.713 56.400 -0.086 0.000 0.807 15 E CB 0.754 30.393 29.700 -0.100 0.000 1.362 15 E HN 0.644 nan 8.360 nan 0.000 0.453 16 D N 0.671 121.055 120.400 -0.027 0.000 2.746 16 D HA -0.132 4.498 4.640 -0.016 0.000 0.241 16 D C -0.784 175.512 176.300 -0.007 0.000 1.140 16 D CA 0.651 54.644 54.000 -0.012 0.000 0.707 16 D CB -0.737 40.054 40.800 -0.014 0.000 1.034 16 D HN 0.210 nan 8.370 nan 0.000 0.423 17 I N 0.437 121.010 120.570 0.004 0.000 2.464 17 I HA 0.204 4.364 4.170 -0.016 0.000 0.277 17 I C -2.242 173.886 176.117 0.017 0.000 1.040 17 I CA -2.014 59.291 61.300 0.009 0.000 1.153 17 I CB 1.124 39.136 38.000 0.021 0.000 1.274 17 I HN -0.332 nan 8.210 nan 0.000 0.469 18 P HA 0.076 nan 4.420 nan 0.000 0.257 18 P C 1.035 178.317 177.300 -0.030 0.000 1.189 18 P CA 0.840 63.931 63.100 -0.014 0.000 0.780 18 P CB 0.330 32.017 31.700 -0.022 0.000 0.772 19 G N 3.285 112.041 108.800 -0.074 0.000 2.160 19 G HA2 -0.224 3.726 3.960 -0.016 0.000 0.251 19 G HA3 -0.224 3.726 3.960 -0.016 0.000 0.251 19 G C 0.479 175.431 174.900 0.088 0.000 1.008 19 G CA -0.168 44.804 45.100 -0.213 0.000 0.724 19 G HN 0.828 nan 8.290 nan 0.000 0.514 20 A N -0.306 122.621 122.820 0.178 0.000 2.600 20 A HA 0.418 4.728 4.320 -0.016 0.000 0.253 20 A C 0.870 178.624 177.584 0.282 0.000 0.997 20 A CA 1.966 54.124 52.037 0.200 0.000 0.820 20 A CB -0.094 19.006 19.000 0.167 0.000 0.888 20 A HN 1.948 nan 8.150 nan 0.000 0.508 21 Q N 1.041 120.948 119.800 0.179 0.000 2.765 21 Q HA 0.555 4.885 4.340 -0.016 0.000 0.343 21 Q C 0.496 176.542 176.000 0.077 0.000 0.744 21 Q CA -0.581 55.320 55.803 0.162 0.000 0.882 21 Q CB -0.012 28.859 28.738 0.223 0.000 1.276 21 Q HN 2.187 nan 8.270 nan 0.000 0.508 22 G N 1.707 110.549 108.800 0.070 0.000 2.390 22 G HA2 -0.198 3.752 3.960 -0.016 0.000 0.299 22 G HA3 -0.198 3.752 3.960 -0.016 0.000 0.299 22 G C -2.189 172.668 174.900 -0.073 0.000 1.002 22 G CA 0.262 45.367 45.100 0.008 0.000 0.979 22 G HN 0.511 nan 8.290 nan 0.000 0.513 23 P HA 0.493 nan 4.420 nan 0.000 0.271 23 P C -0.112 176.997 177.300 -0.317 0.000 1.216 23 P CA -0.017 63.003 63.100 -0.134 0.000 0.771 23 P CB 2.214 34.072 31.700 0.263 0.000 0.864 24 V N 4.203 123.824 119.914 -0.489 0.000 3.147 24 V HA 0.516 4.627 4.120 -0.016 0.000 0.299 24 V C -1.733 174.245 176.094 -0.193 0.000 1.302 24 V CA -0.723 61.286 62.300 -0.486 0.000 1.015 24 V CB 1.944 33.581 31.823 -0.309 0.000 1.086 24 V HN 0.260 nan 8.190 nan 0.000 0.437 25 F N 3.990 124.077 119.950 0.230 0.000 2.480 25 F HA 0.642 5.159 4.527 -0.018 0.000 0.329 25 F C 0.301 176.269 175.800 0.280 0.000 1.091 25 F CA -0.368 57.829 58.000 0.328 0.000 0.972 25 F CB 1.698 40.891 39.000 0.321 0.000 1.150 25 F HN 0.783 nan 8.300 nan 0.000 0.467 26 D N 1.275 121.961 120.400 0.476 0.000 2.511 26 D HA 0.213 4.843 4.640 -0.016 0.000 0.276 26 D C 0.494 176.955 176.300 0.269 0.000 1.220 26 D CA -0.520 53.672 54.000 0.319 0.000 1.077 26 D CB 0.569 41.542 40.800 0.288 0.000 1.126 26 D HN 0.439 nan 8.370 nan 0.000 0.583 27 K N -1.070 119.437 120.400 0.179 0.000 2.362 27 K HA -0.006 4.304 4.320 -0.016 0.000 0.200 27 K C 0.835 177.508 176.600 0.122 0.000 1.046 27 K CA 0.712 57.074 56.287 0.126 0.000 0.952 27 K CB -0.141 32.404 32.500 0.075 0.000 0.753 27 K HN 0.304 nan 8.250 nan 0.000 0.466 28 N N -0.251 118.539 118.700 0.151 0.000 2.280 28 N HA 0.026 4.756 4.740 -0.016 0.000 0.192 28 N C 0.814 176.412 175.510 0.148 0.000 1.109 28 N CA 0.828 53.954 53.050 0.127 0.000 0.855 28 N CB 1.333 39.891 38.487 0.119 0.000 0.974 28 N HN 0.343 nan 8.380 nan 0.000 0.482 29 G N 0.687 109.615 108.800 0.212 0.000 2.157 29 G HA2 -0.220 3.731 3.960 -0.016 0.000 0.248 29 G HA3 -0.220 3.731 3.960 -0.016 0.000 0.248 29 G C -0.282 174.848 174.900 0.383 0.000 0.979 29 G CA -0.158 45.097 45.100 0.258 0.000 0.650 29 G HN 0.255 nan 8.290 nan 0.000 0.529 30 D N -0.442 120.134 120.400 0.293 0.000 2.362 30 D HA 0.500 5.130 4.640 -0.016 0.000 0.242 30 D C -0.189 176.145 176.300 0.057 0.000 1.132 30 D CA 0.185 54.257 54.000 0.120 0.000 0.907 30 D CB 0.950 41.743 40.800 -0.012 0.000 1.195 30 D HN 0.055 nan 8.370 nan 0.000 0.429 31 F N 2.099 121.748 119.950 -0.502 0.000 2.469 31 F HA 0.375 4.892 4.527 -0.018 0.000 0.332 31 F C -1.232 174.105 175.800 -0.771 0.000 1.103 31 F CA -0.649 56.884 58.000 -0.778 0.000 0.979 31 F CB 0.687 39.167 39.000 -0.868 0.000 1.137 31 F HN 0.157 nan 8.300 nan 0.000 0.463 32 Y N 5.796 125.474 120.300 -1.037 0.000 2.576 32 Y HA 0.720 5.260 4.550 -0.017 0.000 0.346 32 Y C -0.270 175.065 175.900 -0.942 0.000 1.018 32 Y CA -1.407 56.239 58.100 -0.757 0.000 1.050 32 Y CB 1.718 39.940 38.460 -0.398 0.000 1.280 32 Y HN 0.589 nan 8.280 nan 0.000 0.474 33 I N -0.794 119.540 120.570 -0.394 0.000 3.195 33 I HA 0.911 5.071 4.170 -0.016 0.000 0.313 33 I C -1.316 174.721 176.117 -0.133 0.000 1.237 33 I CA -1.578 59.548 61.300 -0.290 0.000 0.963 33 I CB 2.325 40.184 38.000 -0.235 0.000 1.278 33 I HN 0.396 nan 8.210 nan 0.000 0.460 34 V N -0.055 119.812 119.914 -0.078 0.000 2.815 34 V HA 0.947 5.057 4.120 -0.016 0.000 0.314 34 V C 0.002 176.086 176.094 -0.018 0.000 1.064 34 V CA -0.442 61.827 62.300 -0.052 0.000 0.952 34 V CB 1.430 33.224 31.823 -0.049 0.000 1.020 34 V HN 1.101 nan 8.190 nan 0.000 0.439 35 A N 4.127 126.930 122.820 -0.029 0.000 2.938 35 A HA 0.694 5.005 4.320 -0.016 0.000 0.344 35 A C -1.343 176.222 177.584 -0.033 0.000 1.142 35 A CA -1.381 50.645 52.037 -0.019 0.000 0.841 35 A CB 0.465 19.449 19.000 -0.026 0.000 1.083 35 A HN 0.755 nan 8.150 nan 0.000 0.479 36 P HA -0.177 nan 4.420 nan 0.000 0.220 36 P C 0.573 177.844 177.300 -0.049 0.000 1.148 36 P CA 1.246 64.325 63.100 -0.035 0.000 0.803 36 P CB 0.336 32.034 31.700 -0.002 0.000 0.782 37 E N -0.374 119.797 120.200 -0.048 0.000 2.465 37 E HA 0.111 4.451 4.350 -0.016 0.000 0.191 37 E C 0.155 176.730 176.600 -0.042 0.000 1.053 37 E CA -0.255 56.116 56.400 -0.048 0.000 0.869 37 E CB 0.199 29.864 29.700 -0.057 0.000 0.977 37 E HN 0.085 nan 8.360 nan 0.000 0.483 38 V N 2.415 122.303 119.914 -0.044 0.000 2.585 38 V HA 0.005 4.115 4.120 -0.016 0.000 0.296 38 V C 0.349 176.417 176.094 -0.044 0.000 1.035 38 V CA 0.639 62.915 62.300 -0.039 0.000 1.084 38 V CB 0.682 32.481 31.823 -0.041 0.000 0.953 38 V HN 0.146 nan 8.190 nan 0.000 0.483 39 E N 3.015 123.194 120.200 -0.035 0.000 2.392 39 E HA 0.715 5.055 4.350 -0.016 0.000 0.269 39 E C -1.670 174.912 176.600 -0.031 0.000 0.924 39 E CA -0.865 55.514 56.400 -0.036 0.000 0.784 39 E CB 2.817 32.499 29.700 -0.029 0.000 1.292 39 E HN 0.359 nan 8.360 nan 0.000 0.447 40 V N 2.024 121.918 119.914 -0.033 0.000 2.447 40 V HA 0.219 4.329 4.120 -0.016 0.000 0.292 40 V C -0.199 175.878 176.094 -0.028 0.000 1.021 40 V CA -0.649 61.633 62.300 -0.030 0.000 0.850 40 V CB 0.836 32.639 31.823 -0.033 0.000 1.005 40 V HN 0.864 nan 8.190 nan 0.000 0.426 41 N N 3.763 122.450 118.700 -0.022 0.000 2.754 41 N HA -0.221 4.509 4.740 -0.016 0.000 0.248 41 N C 1.098 176.597 175.510 -0.017 0.000 1.093 41 N CA 0.531 53.570 53.050 -0.019 0.000 0.699 41 N CB -0.688 37.785 38.487 -0.023 0.000 1.016 41 N HN 1.414 nan 8.380 nan 0.000 0.552 42 G N -0.721 108.071 108.800 -0.014 0.000 2.168 42 G HA2 -0.363 3.587 3.960 -0.016 0.000 0.263 42 G HA3 -0.363 3.587 3.960 -0.016 0.000 0.263 42 G C -0.028 174.864 174.900 -0.014 0.000 0.977 42 G CA 1.076 46.171 45.100 -0.009 0.000 0.659 42 G HN 0.482 nan 8.290 nan 0.000 0.533 43 K N 0.384 120.768 120.400 -0.027 0.000 2.208 43 K HA 0.517 4.828 4.320 -0.016 0.000 0.247 43 K C -2.732 173.837 176.600 -0.052 0.000 0.953 43 K CA -2.354 53.911 56.287 -0.038 0.000 0.837 43 K CB 1.878 34.349 32.500 -0.048 0.000 1.131 43 K HN -0.104 nan 8.250 nan 0.000 0.431 44 P HA -0.058 nan 4.420 nan 0.000 0.262 44 P C -0.940 176.315 177.300 -0.075 0.000 1.182 44 P CA 0.320 63.365 63.100 -0.091 0.000 0.761 44 P CB 0.529 32.149 31.700 -0.132 0.000 0.795 45 A N 3.328 126.104 122.820 -0.074 0.000 2.958 45 A HA 0.490 4.800 4.320 -0.016 0.000 0.214 45 A C 0.690 178.229 177.584 -0.075 0.000 0.902 45 A CA -0.156 51.839 52.037 -0.069 0.000 1.136 45 A CB -0.373 18.595 19.000 -0.054 0.000 1.250 45 A HN 0.570 nan 8.150 nan 0.000 0.497 46 G N 0.114 108.860 108.800 -0.090 0.000 2.559 46 G HA2 0.427 4.377 3.960 -0.016 0.000 0.235 46 G HA3 0.427 4.377 3.960 -0.016 0.000 0.235 46 G C -0.146 174.694 174.900 -0.101 0.000 1.266 46 G CA 0.165 45.211 45.100 -0.091 0.000 0.847 46 G HN 0.571 nan 8.290 nan 0.000 0.583 47 E N -0.485 119.664 120.200 -0.086 0.000 2.336 47 E HA 0.515 4.855 4.350 -0.016 0.000 0.267 47 E C -0.845 175.702 176.600 -0.087 0.000 0.906 47 E CA -0.740 55.607 56.400 -0.088 0.000 0.781 47 E CB 2.582 32.244 29.700 -0.063 0.000 1.261 47 E HN 0.335 nan 8.360 nan 0.000 0.436 48 I N 2.420 122.937 120.570 -0.089 0.000 2.389 48 I HA 0.306 4.466 4.170 -0.016 0.000 0.288 48 I C -1.160 174.938 176.117 -0.031 0.000 0.999 48 I CA -0.632 60.623 61.300 -0.075 0.000 1.129 48 I CB 0.787 38.724 38.000 -0.105 0.000 1.288 48 I HN 0.170 nan 8.210 nan 0.000 0.444 49 L N 6.065 127.274 121.223 -0.023 0.000 2.341 49 L HA 0.604 4.934 4.340 -0.016 0.000 0.267 49 L C -0.125 176.730 176.870 -0.024 0.000 1.009 49 L CA -0.551 54.278 54.840 -0.019 0.000 0.819 49 L CB 1.639 43.668 42.059 -0.050 0.000 1.323 49 L HN 0.484 nan 8.230 nan 0.000 0.425 50 R N 1.872 122.327 120.500 -0.075 0.000 2.460 50 R HA 0.689 5.019 4.340 -0.016 0.000 0.303 50 R C -1.354 174.820 176.300 -0.210 0.000 0.968 50 R CA -0.615 55.307 56.100 -0.297 0.000 0.889 50 R CB 0.961 31.090 30.300 -0.286 0.000 1.123 50 R HN 0.478 nan 8.270 nan 0.000 0.455 51 I N 3.455 123.889 120.570 -0.227 0.000 2.378 51 I HA 0.173 4.333 4.170 -0.016 0.000 0.291 51 I C -0.269 175.836 176.117 -0.019 0.000 0.992 51 I CA -0.683 60.589 61.300 -0.046 0.000 1.154 51 I CB 1.479 39.551 38.000 0.120 0.000 1.315 51 I HN 0.648 nan 8.210 nan 0.000 0.448 52 D N 6.703 127.097 120.400 -0.009 0.000 2.336 52 D HA 0.159 4.789 4.640 -0.016 0.000 0.249 52 D C 1.118 177.441 176.300 0.039 0.000 1.213 52 D CA -0.205 53.797 54.000 0.004 0.000 0.870 52 D CB 1.189 41.988 40.800 -0.001 0.000 1.076 52 D HN 0.452 nan 8.370 nan 0.000 0.483 53 L N 3.611 124.868 121.223 0.057 0.000 2.456 53 L HA -0.114 4.216 4.340 -0.016 0.000 0.224 53 L C 2.283 179.195 176.870 0.070 0.000 1.148 53 L CA 0.625 55.515 54.840 0.082 0.000 0.825 53 L CB -0.101 42.018 42.059 0.100 0.000 0.937 53 L HN 0.255 nan 8.230 nan 0.000 0.450 54 K N -0.389 120.041 120.400 0.049 0.000 2.243 54 K HA -0.023 4.288 4.320 -0.016 0.000 0.201 54 K C 1.851 178.469 176.600 0.030 0.000 1.051 54 K CA 1.692 58.003 56.287 0.039 0.000 0.970 54 K CB 0.154 32.673 32.500 0.032 0.000 0.755 54 K HN 0.443 nan 8.250 nan 0.000 0.465 55 T N -5.125 109.445 114.554 0.026 0.000 2.969 55 T HA 0.227 4.567 4.350 -0.016 0.000 0.258 55 T C 1.321 176.028 174.700 0.013 0.000 0.962 55 T CA 0.635 62.745 62.100 0.016 0.000 0.903 55 T CB 0.912 69.786 68.868 0.011 0.000 1.177 55 T HN 0.227 nan 8.240 nan 0.000 0.511 56 G N 2.803 111.616 108.800 0.022 0.000 2.176 56 G HA2 -0.272 3.678 3.960 -0.016 0.000 0.253 56 G HA3 -0.272 3.678 3.960 -0.016 0.000 0.253 56 G C 0.021 174.926 174.900 0.009 0.000 0.979 56 G CA 0.261 45.372 45.100 0.019 0.000 0.641 56 G HN 1.032 nan 8.290 nan 0.000 0.530 57 K N 0.624 121.027 120.400 0.005 0.000 2.382 57 K HA 0.515 4.825 4.320 -0.016 0.000 0.275 57 K C -0.031 176.564 176.600 -0.008 0.000 1.009 57 K CA -0.049 56.236 56.287 -0.003 0.000 0.970 57 K CB 0.776 33.274 32.500 -0.004 0.000 0.934 57 K HN 0.268 nan 8.250 nan 0.000 0.479 58 K N 1.350 121.742 120.400 -0.013 0.000 2.203 58 K HA 0.309 4.619 4.320 -0.016 0.000 0.251 58 K C -0.896 175.690 176.600 -0.023 0.000 0.944 58 K CA -0.920 55.354 56.287 -0.022 0.000 0.829 58 K CB 2.083 34.571 32.500 -0.020 0.000 1.125 58 K HN 0.851 nan 8.250 nan 0.000 0.430 59 T N -2.181 112.355 114.554 -0.030 0.000 2.928 59 T HA 0.308 4.648 4.350 -0.016 0.000 0.296 59 T C -0.408 174.282 174.700 -0.017 0.000 1.000 59 T CA -0.865 61.223 62.100 -0.020 0.000 0.989 59 T CB 1.071 69.929 68.868 -0.017 0.000 1.005 59 T HN 0.164 nan 8.240 nan 0.000 0.442 60 V N 5.441 125.347 119.914 -0.013 0.000 2.389 60 V HA 0.213 4.323 4.120 -0.016 0.000 0.264 60 V C 1.627 177.720 176.094 -0.002 0.000 1.049 60 V CA -0.410 61.881 62.300 -0.014 0.000 0.932 60 V CB -0.139 31.671 31.823 -0.021 0.000 1.011 60 V HN 0.967 nan 8.190 nan 0.000 0.475 61 I N 1.692 122.268 120.570 0.010 0.000 3.035 61 I HA 0.291 4.451 4.170 -0.016 0.000 0.271 61 I C 0.756 176.877 176.117 0.006 0.000 1.190 61 I CA 0.552 61.867 61.300 0.025 0.000 1.472 61 I CB 0.403 38.444 38.000 0.068 0.000 1.116 61 I HN 0.591 nan 8.210 nan 0.000 0.443 62 C N 1.396 120.679 119.300 -0.028 0.000 2.701 62 C HA 0.491 4.942 4.460 -0.016 0.000 0.336 62 C C -0.673 174.248 174.990 -0.115 0.000 1.123 62 C CA -0.749 58.230 59.018 -0.066 0.000 1.326 62 C CB 1.501 29.178 27.740 -0.105 0.000 1.833 62 C HN 0.442 nan 8.230 nan 0.000 0.473 63 K N 5.870 126.199 120.400 -0.118 0.000 2.753 63 K HA 0.358 4.668 4.320 -0.016 0.000 0.185 63 K C -2.339 174.155 176.600 -0.177 0.000 1.071 63 K CA -0.944 55.267 56.287 -0.127 0.000 0.999 63 K CB 0.929 33.389 32.500 -0.066 0.000 1.244 63 K HN 0.665 nan 8.250 nan 0.000 0.594 64 P HA -0.026 nan 4.420 nan 0.000 0.265 64 P C -1.083 176.089 177.300 -0.214 0.000 1.193 64 P CA 0.208 62.937 63.100 -0.618 0.000 0.765 64 P CB 0.955 31.964 31.700 -1.151 0.000 0.823 65 E N 1.469 121.696 120.200 0.044 0.000 2.335 65 E HA 0.511 4.851 4.350 -0.016 0.000 0.280 65 E C -1.827 174.920 176.600 0.246 0.000 0.918 65 E CA -1.108 55.360 56.400 0.114 0.000 0.765 65 E CB 1.196 30.934 29.700 0.063 0.000 1.218 65 E HN 0.048 nan 8.360 nan 0.000 0.425 66 V N 3.636 123.672 119.914 0.203 0.000 2.407 66 V HA 0.391 4.501 4.120 -0.016 0.000 0.291 66 V C -0.206 176.006 176.094 0.197 0.000 1.018 66 V CA -1.027 61.382 62.300 0.181 0.000 0.842 66 V CB 1.097 33.009 31.823 0.148 0.000 0.996 66 V HN 0.851 nan 8.190 nan 0.000 0.426 67 N N 4.214 122.995 118.700 0.136 0.000 2.721 67 N HA -0.231 4.499 4.740 -0.016 0.000 0.249 67 N C 1.189 176.766 175.510 0.112 0.000 1.072 67 N CA 1.499 54.631 53.050 0.137 0.000 0.710 67 N CB -1.012 37.584 38.487 0.182 0.000 0.993 67 N HN 1.516 nan 8.380 nan 0.000 0.547 68 G N -1.958 106.864 108.800 0.036 0.000 2.217 68 G HA2 -0.360 3.590 3.960 -0.016 0.000 0.246 68 G HA3 -0.360 3.590 3.960 -0.016 0.000 0.246 68 G C -0.176 174.604 174.900 -0.201 0.000 0.990 68 G CA 0.312 45.347 45.100 -0.107 0.000 0.627 68 G HN 0.441 nan 8.290 nan 0.000 0.522 69 Y N 1.933 122.230 120.300 -0.005 0.000 2.404 69 Y HA 0.508 5.049 4.550 -0.016 0.000 0.344 69 Y C 1.377 177.257 175.900 -0.033 0.000 0.995 69 Y CA 0.050 58.138 58.100 -0.021 0.000 1.201 69 Y CB 1.200 39.649 38.460 -0.018 0.000 1.151 69 Y HN 0.307 nan 8.280 nan 0.000 0.517 70 G N 1.833 110.657 108.800 0.040 0.000 2.483 70 G HA2 0.422 4.372 3.960 -0.016 0.000 0.248 70 G HA3 0.422 4.372 3.960 -0.016 0.000 0.248 70 G C 0.328 175.205 174.900 -0.038 0.000 1.248 70 G CA -0.224 44.867 45.100 -0.015 0.000 0.838 70 G HN 0.826 nan 8.290 nan 0.000 0.566 71 G N -0.858 107.889 108.800 -0.088 0.000 2.502 71 G HA2 0.515 4.465 3.960 -0.016 0.000 0.305 71 G HA3 0.515 4.465 3.960 -0.016 0.000 0.305 71 G C -0.264 174.556 174.900 -0.134 0.000 1.190 71 G CA -0.782 44.246 45.100 -0.120 0.000 0.933 71 G HN 0.598 nan 8.290 nan 0.000 0.503 72 I N 2.123 122.613 120.570 -0.134 0.000 2.833 72 I HA 0.207 4.367 4.170 -0.016 0.000 0.286 72 I C -2.214 173.851 176.117 -0.086 0.000 1.287 72 I CA -1.679 59.550 61.300 -0.118 0.000 1.046 72 I CB 1.869 39.780 38.000 -0.149 0.000 1.612 72 I HN 0.230 nan 8.210 nan 0.000 0.585 73 P HA 0.025 nan 4.420 nan 0.000 0.263 73 P C 0.303 177.576 177.300 -0.046 0.000 1.195 73 P CA 0.342 63.386 63.100 -0.094 0.000 0.762 73 P CB 1.906 33.530 31.700 -0.126 0.000 0.799 74 A N 3.261 126.065 122.820 -0.026 0.000 2.242 74 A HA 0.560 4.871 4.320 -0.016 0.000 0.205 74 A C 0.852 178.452 177.584 0.026 0.000 1.353 74 A CA 0.663 52.711 52.037 0.019 0.000 1.005 74 A CB 0.260 19.285 19.000 0.042 0.000 1.127 74 A HN 0.621 nan 8.150 nan 0.000 0.498 75 G N -1.436 107.364 108.800 0.000 0.000 2.720 75 G HA2 0.500 4.451 3.960 -0.016 0.000 0.295 75 G HA3 0.500 4.451 3.960 -0.016 0.000 0.295 75 G C -1.237 173.657 174.900 -0.011 0.000 1.437 75 G CA -0.178 44.927 45.100 0.009 0.000 0.886 75 G HN 0.430 nan 8.290 nan 0.000 0.509 76 C N 0.101 119.396 119.300 -0.008 0.000 2.994 76 C HA 0.917 5.367 4.460 -0.016 0.000 0.304 76 C C -0.895 174.126 174.990 0.052 0.000 1.273 76 C CA -0.959 58.057 59.018 -0.005 0.000 1.537 76 C CB 2.113 29.811 27.740 -0.070 0.000 2.001 76 C HN 0.740 nan 8.230 nan 0.000 0.471 77 Q N 0.317 120.196 119.800 0.132 0.000 2.340 77 Q HA 0.378 4.708 4.340 -0.016 0.000 0.276 77 Q C -1.179 175.058 176.000 0.396 0.000 1.048 77 Q CA -0.206 55.763 55.803 0.277 0.000 0.832 77 Q CB 2.187 31.069 28.738 0.240 0.000 1.373 77 Q HN 0.940 nan 8.270 nan 0.000 0.409 78 C N 1.658 121.209 119.300 0.418 0.000 2.365 78 C HA 0.414 4.864 4.460 -0.016 0.000 0.351 78 C C 0.369 175.614 174.990 0.424 0.000 1.240 78 C CA -0.099 59.135 59.018 0.359 0.000 2.062 78 C CB 0.532 28.421 27.740 0.247 0.000 2.387 78 C HN 0.793 nan 8.230 nan 0.000 0.537 79 D N 1.830 122.465 120.400 0.390 0.000 2.358 79 D HA 0.211 4.841 4.640 -0.016 0.000 0.244 79 D C 1.040 177.292 176.300 -0.080 0.000 1.163 79 D CA -0.057 54.058 54.000 0.191 0.000 0.945 79 D CB 0.667 41.720 40.800 0.422 0.000 1.152 79 D HN 0.683 nan 8.370 nan 0.000 0.451 80 R N 0.514 120.789 120.500 -0.375 0.000 2.087 80 R HA -0.002 4.328 4.340 -0.016 0.000 0.213 80 R C 0.741 176.894 176.300 -0.245 0.000 1.137 80 R CA 0.401 56.182 56.100 -0.532 0.000 1.022 80 R CB 0.044 29.588 30.300 -1.260 0.000 0.920 80 R HN 0.419 nan 8.270 nan 0.000 0.451 81 D N 0.464 120.769 120.400 -0.159 0.000 2.312 81 D HA 0.057 4.687 4.640 -0.016 0.000 0.211 81 D C -0.172 176.139 176.300 0.017 0.000 0.964 81 D CA 0.805 54.776 54.000 -0.048 0.000 0.877 81 D CB 0.558 41.352 40.800 -0.009 0.000 0.924 81 D HN 0.281 nan 8.370 nan 0.000 0.515 82 A N 0.215 123.059 122.820 0.039 0.000 2.515 82 A HA 0.452 4.762 4.320 -0.016 0.000 0.298 82 A C -0.817 176.809 177.584 0.070 0.000 1.059 82 A CA -0.771 51.304 52.037 0.063 0.000 0.698 82 A CB 1.141 20.194 19.000 0.089 0.000 1.289 82 A HN -0.101 nan 8.150 nan 0.000 0.404 83 N N 1.742 120.478 118.700 0.060 0.000 2.807 83 N HA 0.291 5.021 4.740 -0.016 0.000 0.259 83 N C -0.300 175.241 175.510 0.051 0.000 1.149 83 N CA 0.144 53.232 53.050 0.064 0.000 1.042 83 N CB -0.211 38.315 38.487 0.065 0.000 1.367 83 N HN 0.649 nan 8.380 nan 0.000 0.516 84 Q N 1.503 121.347 119.800 0.074 0.000 2.416 84 Q HA 0.457 4.787 4.340 -0.016 0.000 0.281 84 Q C -1.365 174.677 176.000 0.071 0.000 1.067 84 Q CA -0.998 54.822 55.803 0.027 0.000 0.809 84 Q CB 1.399 30.147 28.738 0.016 0.000 1.418 84 Q HN 0.169 nan 8.270 nan 0.000 0.411 85 L N 1.756 122.950 121.223 -0.048 0.000 2.309 85 L HA 0.526 4.856 4.340 -0.016 0.000 0.282 85 L C -0.938 175.913 176.870 -0.030 0.000 1.036 85 L CA -0.781 54.059 54.840 0.001 0.000 0.806 85 L CB 0.789 42.740 42.059 -0.179 0.000 1.220 85 L HN 0.583 nan 8.230 nan 0.000 0.429 86 F N 2.421 122.404 119.950 0.054 0.000 2.405 86 F HA 0.414 4.934 4.527 -0.013 0.000 0.355 86 F C 0.083 175.845 175.800 -0.064 0.000 1.121 86 F CA -0.483 57.519 58.000 0.003 0.000 1.112 86 F CB 1.619 40.625 39.000 0.010 0.000 1.126 86 F HN 0.005 nan 8.300 nan 0.000 0.481 87 V N 3.860 123.765 119.914 -0.016 0.000 2.409 87 V HA 0.629 4.739 4.120 -0.016 0.000 0.291 87 V C -0.009 176.045 176.094 -0.067 0.000 1.020 87 V CA -1.172 61.095 62.300 -0.054 0.000 0.848 87 V CB 1.375 33.130 31.823 -0.112 0.000 0.990 87 V HN 0.851 nan 8.190 nan 0.000 0.430 88 A N 3.579 126.369 122.820 -0.051 0.000 2.409 88 A HA 0.514 4.824 4.320 -0.016 0.000 0.267 88 A C -0.152 177.394 177.584 -0.063 0.000 1.127 88 A CA -0.056 51.944 52.037 -0.060 0.000 0.795 88 A CB 0.185 19.161 19.000 -0.039 0.000 1.061 88 A HN 0.815 nan 8.150 nan 0.000 0.502 89 D N 3.038 123.394 120.400 -0.074 0.000 2.629 89 D HA 0.287 4.917 4.640 -0.016 0.000 0.250 89 D C 0.750 177.025 176.300 -0.042 0.000 1.126 89 D CA -0.523 53.433 54.000 -0.072 0.000 0.852 89 D CB 1.155 41.892 40.800 -0.105 0.000 1.335 89 D HN 0.380 nan 8.370 nan 0.000 0.518 90 M N 2.459 122.052 119.600 -0.012 0.000 2.460 90 M HA -0.054 4.416 4.480 -0.016 0.000 0.263 90 M C 1.340 177.682 176.300 0.071 0.000 1.071 90 M CA 0.985 56.325 55.300 0.067 0.000 1.096 90 M CB -0.198 32.492 32.600 0.150 0.000 1.408 90 M HN 0.302 nan 8.290 nan 0.000 0.463 91 R N -0.623 119.854 120.500 -0.038 0.000 2.257 91 R HA 0.298 4.628 4.340 -0.016 0.000 0.195 91 R C 1.811 178.086 176.300 -0.042 0.000 0.921 91 R CA 0.519 56.591 56.100 -0.048 0.000 1.069 91 R CB 0.029 30.261 30.300 -0.115 0.000 1.115 91 R HN 0.360 nan 8.270 nan 0.000 0.571 92 L N -0.499 120.691 121.223 -0.055 0.000 2.616 92 L HA 0.288 4.618 4.340 -0.016 0.000 0.229 92 L C 1.218 178.043 176.870 -0.075 0.000 1.110 92 L CA 0.440 55.248 54.840 -0.053 0.000 0.884 92 L CB 0.200 42.237 42.059 -0.037 0.000 1.115 92 L HN 0.326 nan 8.230 nan 0.000 0.481 93 G N 1.245 109.992 108.800 -0.088 0.000 2.833 93 G HA2 -0.289 3.661 3.960 -0.016 0.000 0.260 93 G HA3 -0.289 3.661 3.960 -0.016 0.000 0.260 93 G C -0.749 174.058 174.900 -0.154 0.000 1.412 93 G CA 0.025 45.042 45.100 -0.137 0.000 0.986 93 G HN 0.025 nan 8.290 nan 0.000 0.556 94 L N 1.284 122.393 121.223 -0.190 0.000 2.356 94 L HA 0.858 5.188 4.340 -0.016 0.000 0.277 94 L C -0.327 176.439 176.870 -0.173 0.000 0.996 94 L CA -0.707 54.017 54.840 -0.194 0.000 0.822 94 L CB 1.447 43.333 42.059 -0.289 0.000 1.256 94 L HN 0.634 nan 8.230 nan 0.000 0.413 95 L N 5.044 126.181 121.223 -0.144 0.000 2.319 95 L HA 0.735 5.065 4.340 -0.016 0.000 0.267 95 L C -0.956 175.769 176.870 -0.242 0.000 1.011 95 L CA -1.205 53.567 54.840 -0.114 0.000 0.818 95 L CB 2.192 44.213 42.059 -0.062 0.000 1.316 95 L HN 0.247 nan 8.230 nan 0.000 0.432 96 V N 2.417 122.174 119.914 -0.262 0.000 2.407 96 V HA 0.404 4.515 4.120 -0.016 0.000 0.291 96 V C -0.251 175.730 176.094 -0.190 0.000 1.018 96 V CA -0.564 61.455 62.300 -0.469 0.000 0.842 96 V CB 2.021 33.480 31.823 -0.608 0.000 0.996 96 V HN 0.419 nan 8.190 nan 0.000 0.426 97 V N 4.982 124.791 119.914 -0.175 0.000 2.459 97 V HA 0.480 4.590 4.120 -0.016 0.000 0.295 97 V C -0.151 175.889 176.094 -0.090 0.000 1.029 97 V CA -0.774 61.481 62.300 -0.074 0.000 0.874 97 V CB 1.800 33.558 31.823 -0.108 0.000 0.985 97 V HN 0.769 nan 8.190 nan 0.000 0.438 98 Q N 1.640 121.417 119.800 -0.038 0.000 2.260 98 Q HA 0.278 4.608 4.340 -0.016 0.000 0.238 98 Q C 1.440 177.425 176.000 -0.024 0.000 0.948 98 Q CA 0.111 55.895 55.803 -0.031 0.000 0.895 98 Q CB 1.254 29.988 28.738 -0.007 0.000 1.218 98 Q HN 0.970 nan 8.270 nan 0.000 0.470 99 T N -2.495 112.057 114.554 -0.004 0.000 3.007 99 T HA -0.152 4.188 4.350 -0.016 0.000 0.270 99 T C 0.778 175.515 174.700 0.062 0.000 1.107 99 T CA 1.367 63.494 62.100 0.045 0.000 1.118 99 T CB -0.091 68.834 68.868 0.094 0.000 0.889 99 T HN 0.595 nan 8.240 nan 0.000 0.506 100 D N 0.840 121.264 120.400 0.040 0.000 2.349 100 D HA 0.228 4.858 4.640 -0.016 0.000 0.224 100 D C 1.682 178.005 176.300 0.039 0.000 1.029 100 D CA 0.606 54.629 54.000 0.039 0.000 0.879 100 D CB -0.699 40.118 40.800 0.028 0.000 0.906 100 D HN 0.584 nan 8.370 nan 0.000 0.528 101 G N -0.083 108.742 108.800 0.041 0.000 2.213 101 G HA2 -0.263 3.687 3.960 -0.016 0.000 0.236 101 G HA3 -0.263 3.687 3.960 -0.016 0.000 0.236 101 G C 0.544 175.499 174.900 0.091 0.000 0.991 101 G CA 0.365 45.495 45.100 0.050 0.000 0.629 101 G HN 0.786 nan 8.290 nan 0.000 0.517 102 T N -0.371 114.229 114.554 0.076 0.000 2.868 102 T HA 0.693 5.033 4.350 -0.016 0.000 0.292 102 T C -0.063 174.729 174.700 0.154 0.000 1.028 102 T CA 0.369 62.523 62.100 0.090 0.000 1.059 102 T CB 1.756 70.626 68.868 0.003 0.000 0.991 102 T HN 1.662 nan 8.240 nan 0.000 0.531 103 F N -1.782 118.125 119.950 -0.072 0.000 2.711 103 F HA 0.862 5.379 4.527 -0.017 0.000 0.313 103 F C -1.381 174.362 175.800 -0.095 0.000 1.141 103 F CA -1.239 56.702 58.000 -0.099 0.000 0.941 103 F CB 1.462 40.399 39.000 -0.105 0.000 1.349 103 F HN 0.478 nan 8.300 nan 0.000 0.464 104 E N 1.108 121.216 120.200 -0.153 0.000 2.314 104 E HA 0.188 4.528 4.350 -0.016 0.000 0.272 104 E C -1.619 174.952 176.600 -0.049 0.000 0.884 104 E CA -0.668 55.583 56.400 -0.248 0.000 0.753 104 E CB 2.456 32.053 29.700 -0.172 0.000 1.213 104 E HN 0.833 nan 8.360 nan 0.000 0.432 105 E N 4.087 124.243 120.200 -0.073 0.000 2.229 105 E HA 0.124 4.465 4.350 -0.016 0.000 0.283 105 E C 0.295 176.841 176.600 -0.090 0.000 1.030 105 E CA -0.463 55.928 56.400 -0.015 0.000 0.836 105 E CB 0.608 30.313 29.700 0.008 0.000 1.068 105 E HN 0.304 nan 8.360 nan 0.000 0.401 106 I N 2.670 123.155 120.570 -0.143 0.000 2.480 106 I HA 0.083 4.243 4.170 -0.016 0.000 0.251 106 I C 0.906 176.928 176.117 -0.158 0.000 1.124 106 I CA 0.815 61.997 61.300 -0.196 0.000 1.444 106 I CB -0.957 36.800 38.000 -0.404 0.000 1.098 106 I HN 0.580 nan 8.210 nan 0.000 0.428 107 A N 0.199 122.923 122.820 -0.161 0.000 2.513 107 A HA 0.460 4.771 4.320 -0.016 0.000 0.296 107 A C 0.495 178.014 177.584 -0.108 0.000 1.052 107 A CA -0.571 51.394 52.037 -0.119 0.000 0.714 107 A CB 1.222 20.141 19.000 -0.134 0.000 1.279 107 A HN 0.064 nan 8.150 nan 0.000 0.397 108 K N 0.444 120.800 120.400 -0.073 0.000 2.323 108 K HA 0.154 4.464 4.320 -0.016 0.000 0.197 108 K C 0.094 176.661 176.600 -0.055 0.000 1.043 108 K CA 0.873 57.121 56.287 -0.066 0.000 0.997 108 K CB 0.292 32.760 32.500 -0.053 0.000 0.807 108 K HN 0.618 nan 8.250 nan 0.000 0.497 109 K N 1.013 121.388 120.400 -0.042 0.000 2.512 109 K HA 0.099 4.409 4.320 -0.016 0.000 0.263 109 K C -1.338 175.262 176.600 -0.001 0.000 0.966 109 K CA -0.818 55.460 56.287 -0.015 0.000 0.851 109 K CB 1.883 34.380 32.500 -0.004 0.000 1.395 109 K HN -0.051 nan 8.250 nan 0.000 0.440 110 D N -0.699 119.726 120.400 0.043 0.000 2.511 110 D HA 0.022 4.652 4.640 -0.016 0.000 0.276 110 D C 0.945 177.285 176.300 0.067 0.000 1.220 110 D CA -0.451 53.599 54.000 0.084 0.000 1.077 110 D CB 0.305 41.231 40.800 0.209 0.000 1.126 110 D HN 0.381 nan 8.370 nan 0.000 0.583 111 S N -1.507 114.239 115.700 0.076 0.000 2.469 111 S HA -0.150 4.310 4.470 -0.016 0.000 0.238 111 S C 0.986 175.606 174.600 0.033 0.000 0.998 111 S CA 0.620 58.848 58.200 0.047 0.000 0.957 111 S CB -0.410 62.813 63.200 0.038 0.000 0.764 111 S HN 0.480 nan 8.310 nan 0.000 0.514 112 E N 0.586 120.808 120.200 0.038 0.000 2.476 112 E HA 0.268 4.608 4.350 -0.016 0.000 0.196 112 E C 1.304 177.916 176.600 0.020 0.000 1.029 112 E CA 0.427 56.841 56.400 0.023 0.000 0.896 112 E CB 0.148 29.859 29.700 0.018 0.000 1.012 112 E HN 0.663 nan 8.360 nan 0.000 0.475 113 G N 2.121 110.935 108.800 0.023 0.000 2.179 113 G HA2 -0.339 3.611 3.960 -0.016 0.000 0.260 113 G HA3 -0.339 3.611 3.960 -0.016 0.000 0.260 113 G C 0.397 175.306 174.900 0.015 0.000 0.977 113 G CA 0.177 45.286 45.100 0.015 0.000 0.641 113 G HN 0.225 nan 8.290 nan 0.000 0.533 114 R N 0.376 120.892 120.500 0.027 0.000 2.490 114 R HA 0.475 4.805 4.340 -0.016 0.000 0.280 114 R C 0.831 177.151 176.300 0.032 0.000 1.077 114 R CA -0.660 55.457 56.100 0.028 0.000 1.065 114 R CB 0.560 30.884 30.300 0.040 0.000 1.003 114 R HN 0.304 nan 8.270 nan 0.000 0.470 115 R N 1.648 122.156 120.500 0.014 0.000 2.585 115 R HA -0.072 4.258 4.340 -0.016 0.000 0.275 115 R C 0.400 176.715 176.300 0.025 0.000 1.018 115 R CA -0.044 56.056 56.100 0.002 0.000 1.072 115 R CB 0.230 30.520 30.300 -0.016 0.000 0.953 115 R HN 0.343 nan 8.270 nan 0.000 0.419 116 M N 2.090 121.683 119.600 -0.011 0.000 2.245 116 M HA 0.007 4.477 4.480 -0.016 0.000 0.330 116 M C -0.354 175.941 176.300 -0.008 0.000 1.098 116 M CA 0.946 56.220 55.300 -0.044 0.000 1.172 116 M CB 0.804 33.318 32.600 -0.142 0.000 1.467 116 M HN 0.427 nan 8.290 nan 0.000 0.454 117 Q N 1.620 121.438 119.800 0.031 0.000 2.215 117 Q HA 0.604 4.934 4.340 -0.016 0.000 0.256 117 Q C -0.105 175.904 176.000 0.015 0.000 0.972 117 Q CA -0.719 55.135 55.803 0.086 0.000 0.889 117 Q CB 1.349 30.225 28.738 0.229 0.000 1.281 117 Q HN 0.971 nan 8.270 nan 0.000 0.456 118 G N 0.354 109.184 108.800 0.051 0.000 2.398 118 G HA2 0.259 4.209 3.960 -0.016 0.000 0.246 118 G HA3 0.259 4.209 3.960 -0.016 0.000 0.246 118 G C -0.478 174.428 174.900 0.011 0.000 1.289 118 G CA -0.232 44.890 45.100 0.037 0.000 0.869 118 G HN 0.572 nan 8.290 nan 0.000 0.543 119 C N 1.549 120.833 119.300 -0.027 0.000 2.470 119 C HA 0.504 4.954 4.460 -0.016 0.000 0.341 119 C C 1.276 176.246 174.990 -0.034 0.000 1.190 119 C CA -0.552 58.444 59.018 -0.038 0.000 1.904 119 C CB 2.136 29.835 27.740 -0.068 0.000 2.354 119 C HN 0.955 nan 8.230 nan 0.000 0.509 120 D N -0.417 119.957 120.400 -0.043 0.000 2.716 120 D HA 0.068 4.699 4.640 -0.016 0.000 0.273 120 D C -0.318 175.985 176.300 0.004 0.000 1.024 120 D CA 0.711 54.701 54.000 -0.017 0.000 0.944 120 D CB 0.565 41.340 40.800 -0.041 0.000 1.186 120 D HN 0.656 nan 8.370 nan 0.000 0.485 121 D N -0.901 119.497 120.400 -0.003 0.000 2.596 121 D HA 0.382 5.012 4.640 -0.016 0.000 0.262 121 D C -1.094 175.209 176.300 0.005 0.000 1.210 121 D CA -0.362 53.646 54.000 0.014 0.000 0.873 121 D CB 2.201 43.023 40.800 0.036 0.000 1.408 121 D HN 0.287 nan 8.370 nan 0.000 0.441 122 C N -0.101 119.205 119.300 0.011 0.000 3.288 122 C HA 1.043 5.494 4.460 -0.016 0.000 0.318 122 C C -1.284 173.716 174.990 0.016 0.000 1.356 122 C CA -0.836 58.175 59.018 -0.012 0.000 1.359 122 C CB 0.801 28.487 27.740 -0.090 0.000 1.688 122 C HN 0.728 nan 8.230 nan 0.000 0.467 123 A N 0.913 123.745 122.820 0.020 0.000 2.437 123 A HA 0.761 5.071 4.320 -0.016 0.000 0.293 123 A C -1.338 176.322 177.584 0.127 0.000 1.038 123 A CA -0.162 51.939 52.037 0.107 0.000 0.708 123 A CB 0.610 19.690 19.000 0.133 0.000 1.251 123 A HN 0.787 nan 8.150 nan 0.000 0.409 124 F N 2.136 122.177 119.950 0.152 0.000 2.412 124 F HA 0.394 4.910 4.527 -0.020 0.000 0.348 124 F C 0.862 176.728 175.800 0.110 0.000 1.102 124 F CA -0.127 57.896 58.000 0.038 0.000 1.196 124 F CB 1.327 40.304 39.000 -0.038 0.000 1.144 124 F HN 0.748 nan 8.300 nan 0.000 0.541 125 D N 1.168 121.778 120.400 0.349 0.000 2.432 125 D HA 0.090 4.720 4.640 -0.016 0.000 0.258 125 D C 0.336 176.792 176.300 0.260 0.000 1.146 125 D CA -0.336 53.876 54.000 0.353 0.000 1.015 125 D CB 0.266 41.296 40.800 0.382 0.000 1.107 125 D HN 0.358 nan 8.370 nan 0.000 0.529 126 Y N -0.708 119.770 120.300 0.297 0.000 2.639 126 Y HA 0.018 4.565 4.550 -0.005 0.000 0.297 126 Y C 1.552 177.498 175.900 0.077 0.000 1.151 126 Y CA 0.444 58.591 58.100 0.078 0.000 1.335 126 Y CB -0.388 37.978 38.460 -0.156 0.000 0.994 126 Y HN 0.435 nan 8.280 nan 0.000 0.548 127 E N -0.886 119.429 120.200 0.193 0.000 2.479 127 E HA 0.139 4.479 4.350 -0.016 0.000 0.193 127 E C 1.813 178.376 176.600 -0.061 0.000 1.049 127 E CA 0.632 57.087 56.400 0.091 0.000 0.870 127 E CB -0.008 29.756 29.700 0.106 0.000 0.944 127 E HN 0.455 nan 8.360 nan 0.000 0.492 128 G N 1.689 110.276 108.800 -0.354 0.000 2.157 128 G HA2 -0.217 3.733 3.960 -0.016 0.000 0.248 128 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.248 128 G C 0.170 174.923 174.900 -0.245 0.000 0.979 128 G CA -0.151 44.556 45.100 -0.656 0.000 0.650 128 G HN 0.152 nan 8.290 nan 0.000 0.529 129 N N 0.011 118.636 118.700 -0.124 0.000 2.499 129 N HA 0.511 5.242 4.740 -0.016 0.000 0.281 129 N C -0.530 174.853 175.510 -0.212 0.000 1.098 129 N CA -0.290 52.634 53.050 -0.209 0.000 0.979 129 N CB 1.932 40.233 38.487 -0.309 0.000 1.121 129 N HN 0.247 nan 8.380 nan 0.000 0.466 130 L N 3.080 124.064 121.223 -0.399 0.000 2.280 130 L HA 0.440 4.770 4.340 -0.016 0.000 0.287 130 L C -1.354 175.238 176.870 -0.463 0.000 1.023 130 L CA -0.623 53.909 54.840 -0.512 0.000 0.819 130 L CB 0.325 41.958 42.059 -0.709 0.000 1.212 130 L HN 0.426 nan 8.230 nan 0.000 0.420 131 W N 6.608 127.815 121.300 -0.155 0.000 2.338 131 W HA 0.640 5.322 4.660 0.037 0.000 0.307 131 W C -0.438 176.027 176.519 -0.090 0.000 1.167 131 W CA -0.245 57.041 57.345 -0.097 0.000 1.208 131 W CB 0.706 30.103 29.460 -0.106 0.000 1.228 131 W HN 0.278 nan 8.180 nan 0.000 0.499 132 I N 2.899 123.550 120.570 0.135 0.000 2.545 132 I HA 0.386 4.546 4.170 -0.016 0.000 0.292 132 I C 0.172 176.353 176.117 0.106 0.000 1.040 132 I CA -1.125 60.224 61.300 0.081 0.000 1.068 132 I CB 2.153 40.177 38.000 0.040 0.000 1.251 132 I HN 0.319 nan 8.210 nan 0.000 0.424 133 T N 1.794 116.371 114.554 0.038 0.000 2.875 133 T HA 0.780 5.120 4.350 -0.016 0.000 0.284 133 T C -0.196 174.507 174.700 0.006 0.000 0.995 133 T CA -0.752 61.342 62.100 -0.010 0.000 1.060 133 T CB 1.766 70.582 68.868 -0.086 0.000 0.967 133 T HN 0.736 nan 8.240 nan 0.000 0.476 134 A N 4.252 127.082 122.820 0.017 0.000 2.893 134 A HA 0.584 4.894 4.320 -0.016 0.000 0.333 134 A C -1.934 175.598 177.584 -0.087 0.000 1.152 134 A CA -1.452 50.608 52.037 0.037 0.000 0.782 134 A CB 0.935 20.113 19.000 0.297 0.000 1.108 134 A HN 0.674 nan 8.150 nan 0.000 0.469 135 P HA 0.106 nan 4.420 nan 0.000 0.240 135 P C 0.730 177.808 177.300 -0.370 0.000 1.190 135 P CA 0.856 63.609 63.100 -0.579 0.000 0.781 135 P CB 0.373 31.193 31.700 -1.466 0.000 0.931 136 A N 0.276 123.018 122.820 -0.130 0.000 2.257 136 A HA 0.604 4.914 4.320 -0.016 0.000 0.289 136 A C 1.011 178.723 177.584 0.213 0.000 1.095 136 A CA -0.059 52.007 52.037 0.049 0.000 0.836 136 A CB -0.129 18.956 19.000 0.142 0.000 1.111 136 A HN 0.180 nan 8.150 nan 0.000 0.497 137 G N -0.834 108.104 108.800 0.230 0.000 2.546 137 G HA2 0.444 4.394 3.960 -0.016 0.000 0.239 137 G HA3 0.444 4.394 3.960 -0.016 0.000 0.239 137 G C -0.180 174.761 174.900 0.068 0.000 1.476 137 G CA -0.554 44.617 45.100 0.118 0.000 1.064 137 G HN 0.815 nan 8.290 nan 0.000 0.561 138 E N -0.536 119.663 120.200 -0.001 0.000 2.437 138 E HA 0.229 4.569 4.350 -0.016 0.000 0.263 138 E C 0.776 177.382 176.600 0.010 0.000 1.030 138 E CA -0.299 56.101 56.400 -0.000 0.000 0.934 138 E CB 1.053 30.731 29.700 -0.036 0.000 0.943 138 E HN 0.387 nan 8.360 nan 0.000 0.444 139 V N -0.117 119.787 119.914 -0.016 0.000 3.376 139 V HA 0.339 4.450 4.120 -0.016 0.000 0.303 139 V C 0.536 176.571 176.094 -0.099 0.000 1.100 139 V CA -0.608 61.669 62.300 -0.038 0.000 1.126 139 V CB 0.484 32.267 31.823 -0.067 0.000 1.085 139 V HN 0.761 nan 8.190 nan 0.000 0.480 140 A N 2.727 125.456 122.820 -0.153 0.000 2.507 140 A HA 0.363 4.673 4.320 -0.016 0.000 0.235 140 A C -0.597 176.734 177.584 -0.422 0.000 1.070 140 A CA -0.199 51.610 52.037 -0.380 0.000 0.768 140 A CB -0.622 18.112 19.000 -0.444 0.000 1.011 140 A HN 0.952 nan 8.150 nan 0.000 0.502 141 P HA 0.106 nan 4.420 nan 0.000 0.245 141 P C 0.454 177.553 177.300 -0.334 0.000 1.212 141 P CA 0.848 63.424 63.100 -0.873 0.000 0.774 141 P CB -0.287 31.058 31.700 -0.592 0.000 0.999 142 A N 0.770 123.474 122.820 -0.193 0.000 2.483 142 A HA 0.086 4.396 4.320 -0.016 0.000 0.238 142 A C 0.276 177.856 177.584 -0.007 0.000 1.070 142 A CA -0.086 51.906 52.037 -0.074 0.000 0.770 142 A CB -0.224 18.741 19.000 -0.060 0.000 1.008 142 A HN 0.041 nan 8.150 nan 0.000 0.497 143 D N 0.197 120.615 120.400 0.029 0.000 2.443 143 D HA 0.082 4.712 4.640 -0.016 0.000 0.239 143 D C -0.235 176.144 176.300 0.130 0.000 1.136 143 D CA 0.763 54.815 54.000 0.086 0.000 0.879 143 D CB 0.253 41.090 40.800 0.061 0.000 1.195 143 D HN 0.442 nan 8.370 nan 0.000 0.443 144 Y N 2.103 122.422 120.300 0.032 0.000 2.544 144 Y HA 0.176 4.716 4.550 -0.017 0.000 0.330 144 Y C 0.370 176.308 175.900 0.063 0.000 1.136 144 Y CA -0.243 57.883 58.100 0.044 0.000 1.417 144 Y CB 0.119 38.613 38.460 0.057 0.000 1.229 144 Y HN 0.241 nan 8.280 nan 0.000 0.532 145 T N 4.853 119.236 114.554 -0.285 0.000 2.903 145 T HA 0.786 5.126 4.350 -0.016 0.000 0.299 145 T C -0.910 173.665 174.700 -0.209 0.000 1.093 145 T CA -1.244 60.727 62.100 -0.216 0.000 1.002 145 T CB 2.006 70.832 68.868 -0.070 0.000 1.127 145 T HN 0.681 nan 8.240 nan 0.000 0.488 146 R N 0.568 121.068 120.500 0.000 0.000 2.744 146 R HA 0.571 4.901 4.340 -0.016 0.000 0.279 146 R C 0.223 176.501 176.300 -0.037 0.000 0.977 146 R CA -0.811 55.300 56.100 0.019 0.000 0.906 146 R CB 2.035 32.352 30.300 0.028 0.000 1.197 146 R HN 0.867 nan 8.270 nan 0.000 0.463 147 S N 1.603 117.035 115.700 -0.447 0.000 2.815 147 S HA 0.020 4.480 4.470 -0.016 0.000 0.254 147 S C 0.952 175.458 174.600 -0.158 0.000 1.197 147 S CA -0.211 57.479 58.200 -0.850 0.000 1.216 147 S CB 0.151 62.674 63.200 -1.129 0.000 0.871 147 S HN 0.590 nan 8.310 nan 0.000 0.473 148 M N 1.122 120.745 119.600 0.039 0.000 2.447 148 M HA 0.195 4.665 4.480 -0.016 0.000 0.264 148 M C 1.878 178.160 176.300 -0.029 0.000 1.095 148 M CA 1.457 56.765 55.300 0.014 0.000 1.125 148 M CB -0.340 32.195 32.600 -0.109 0.000 1.389 148 M HN 0.458 nan 8.290 nan 0.000 0.459 149 Q N -1.128 118.657 119.800 -0.026 0.000 2.511 149 Q HA 0.139 4.469 4.340 -0.016 0.000 0.236 149 Q C -0.121 175.882 176.000 0.006 0.000 0.893 149 Q CA 0.280 56.083 55.803 0.001 0.000 0.947 149 Q CB 0.762 29.517 28.738 0.028 0.000 1.110 149 Q HN 0.214 nan 8.270 nan 0.000 0.591 150 E N 1.272 121.470 120.200 -0.003 0.000 2.202 150 E HA 0.242 4.582 4.350 -0.016 0.000 0.272 150 E C -0.876 175.657 176.600 -0.112 0.000 0.951 150 E CA -0.359 56.067 56.400 0.042 0.000 0.813 150 E CB 1.340 31.200 29.700 0.267 0.000 1.151 150 E HN 0.017 nan 8.360 nan 0.000 0.398 151 K N 2.331 122.720 120.400 -0.018 0.000 2.187 151 K HA 0.148 4.458 4.320 -0.016 0.000 0.242 151 K C -0.022 176.585 176.600 0.013 0.000 1.179 151 K CA -0.065 56.185 56.287 -0.061 0.000 1.097 151 K CB -0.458 32.018 32.500 -0.039 0.000 1.634 151 K HN 0.362 nan 8.250 nan 0.000 0.335 152 F N -1.975 117.970 119.950 -0.007 0.000 2.775 152 F HA 0.353 4.871 4.527 -0.015 0.000 0.313 152 F C 0.547 176.336 175.800 -0.020 0.000 1.121 152 F CA -1.237 56.748 58.000 -0.025 0.000 1.206 152 F CB -0.037 38.948 39.000 -0.025 0.000 1.052 152 F HN 0.066 nan 8.300 nan 0.000 0.524 153 G N 0.898 109.636 108.800 -0.104 0.000 2.432 153 G HA2 0.486 4.436 3.960 -0.016 0.000 0.257 153 G HA3 0.486 4.436 3.960 -0.016 0.000 0.257 153 G C -0.593 174.345 174.900 0.064 0.000 1.238 153 G CA -0.156 44.911 45.100 -0.056 0.000 0.838 153 G HN 0.306 nan 8.290 nan 0.000 0.547 154 S N 0.034 115.757 115.700 0.039 0.000 2.715 154 S HA 0.709 5.170 4.470 -0.016 0.000 0.307 154 S C -0.667 173.902 174.600 -0.052 0.000 1.119 154 S CA -0.657 57.525 58.200 -0.030 0.000 0.937 154 S CB 1.525 64.596 63.200 -0.215 0.000 1.150 154 S HN 0.436 nan 8.310 nan 0.000 0.521 155 I N 1.422 121.900 120.570 -0.154 0.000 2.545 155 I HA 0.494 4.654 4.170 -0.016 0.000 0.292 155 I C -1.376 174.604 176.117 -0.228 0.000 1.040 155 I CA -0.550 60.701 61.300 -0.082 0.000 1.068 155 I CB 1.187 39.179 38.000 -0.012 0.000 1.251 155 I HN 0.638 nan 8.210 nan 0.000 0.424 156 Y N 3.209 123.514 120.300 0.009 0.000 2.602 156 Y HA 0.565 5.105 4.550 -0.016 0.000 0.342 156 Y C -0.070 175.779 175.900 -0.086 0.000 1.029 156 Y CA -0.674 57.410 58.100 -0.026 0.000 1.080 156 Y CB 2.129 40.570 38.460 -0.032 0.000 1.284 156 Y HN 0.584 nan 8.280 nan 0.000 0.485 157 C N 3.080 122.367 119.300 -0.021 0.000 2.383 157 C HA 0.551 5.001 4.460 -0.016 0.000 0.330 157 C C -1.298 173.563 174.990 -0.216 0.000 1.168 157 C CA -0.891 57.873 59.018 -0.424 0.000 1.374 157 C CB -1.341 25.849 27.740 -0.917 0.000 2.014 157 C HN 0.663 nan 8.230 nan 0.000 0.439 158 F N 6.796 126.539 119.950 -0.346 0.000 2.371 158 F HA 0.496 5.012 4.527 -0.018 0.000 0.363 158 F C 0.896 176.539 175.800 -0.263 0.000 1.122 158 F CA -0.158 57.705 58.000 -0.228 0.000 1.129 158 F CB 0.963 39.860 39.000 -0.172 0.000 1.173 158 F HN 0.742 nan 8.300 nan 0.000 0.489 159 T N 0.807 114.984 114.554 -0.628 0.000 2.816 159 T HA 0.182 4.522 4.350 -0.016 0.000 0.282 159 T C 1.483 175.837 174.700 -0.577 0.000 0.993 159 T CA 0.079 61.862 62.100 -0.528 0.000 0.994 159 T CB 1.091 69.749 68.868 -0.351 0.000 1.025 159 T HN 0.672 nan 8.240 nan 0.000 0.529 160 T N -1.206 113.147 114.554 -0.335 0.000 2.881 160 T HA -0.148 4.192 4.350 -0.016 0.000 0.270 160 T C 1.140 175.713 174.700 -0.212 0.000 1.068 160 T CA 1.310 63.272 62.100 -0.231 0.000 1.131 160 T CB -0.633 68.157 68.868 -0.130 0.000 0.871 160 T HN 0.836 nan 8.240 nan 0.000 0.479 161 D N 1.058 121.328 120.400 -0.217 0.000 2.336 161 D HA 0.233 4.863 4.640 -0.016 0.000 0.228 161 D C 1.419 177.611 176.300 -0.180 0.000 1.120 161 D CA 0.293 54.202 54.000 -0.152 0.000 0.839 161 D CB -0.744 39.994 40.800 -0.103 0.000 0.932 161 D HN 0.611 nan 8.370 nan 0.000 0.509 162 G N 0.608 109.200 108.800 -0.346 0.000 2.147 162 G HA2 -0.296 3.654 3.960 -0.016 0.000 0.244 162 G HA3 -0.296 3.654 3.960 -0.016 0.000 0.244 162 G C -0.106 174.691 174.900 -0.173 0.000 1.005 162 G CA -0.088 44.816 45.100 -0.327 0.000 0.713 162 G HN 0.479 nan 8.290 nan 0.000 0.515 163 Q N -0.946 118.707 119.800 -0.245 0.000 2.241 163 Q HA 0.634 4.964 4.340 -0.016 0.000 0.254 163 Q C 0.064 176.098 176.000 0.056 0.000 0.917 163 Q CA -0.731 55.040 55.803 -0.053 0.000 0.919 163 Q CB 1.482 30.178 28.738 -0.072 0.000 1.237 163 Q HN 0.241 nan 8.270 nan 0.000 0.434 164 M N 4.343 124.060 119.600 0.195 0.000 2.289 164 M HA 0.341 4.811 4.480 -0.016 0.000 0.354 164 M C -1.630 174.776 176.300 0.177 0.000 1.210 164 M CA -0.018 55.425 55.300 0.238 0.000 1.174 164 M CB -0.007 32.673 32.600 0.134 0.000 1.297 164 M HN 0.488 nan 8.290 nan 0.000 0.423 165 I N 3.218 123.872 120.570 0.140 0.000 2.321 165 I HA 0.281 4.441 4.170 -0.016 0.000 0.291 165 I C 0.124 176.315 176.117 0.122 0.000 0.998 165 I CA -0.664 60.695 61.300 0.097 0.000 1.227 165 I CB 1.459 39.453 38.000 -0.011 0.000 1.368 165 I HN 0.569 nan 8.210 nan 0.000 0.466 166 Q N 5.009 124.838 119.800 0.048 0.000 2.293 166 Q HA 0.158 4.488 4.340 -0.016 0.000 0.263 166 Q C 0.608 176.510 176.000 -0.164 0.000 1.002 166 Q CA -0.288 55.360 55.803 -0.258 0.000 0.910 166 Q CB 1.260 29.812 28.738 -0.310 0.000 1.185 166 Q HN 0.748 nan 8.270 nan 0.000 0.401 167 V N -0.064 119.748 119.914 -0.170 0.000 3.661 167 V HA 0.380 4.490 4.120 -0.016 0.000 0.271 167 V C 0.065 176.092 176.094 -0.113 0.000 1.315 167 V CA 0.232 62.476 62.300 -0.094 0.000 1.072 167 V CB 0.716 32.531 31.823 -0.013 0.000 0.830 167 V HN 0.663 nan 8.190 nan 0.000 0.443 168 D N -0.493 119.827 120.400 -0.134 0.000 2.694 168 D HA 0.603 5.233 4.640 -0.016 0.000 0.260 168 D C -0.655 175.582 176.300 -0.104 0.000 1.250 168 D CA 0.747 54.696 54.000 -0.086 0.000 0.763 168 D CB 2.361 43.176 40.800 0.025 0.000 1.311 168 D HN 0.477 nan 8.370 nan 0.000 0.420 169 T N -1.962 112.505 114.554 -0.145 0.000 2.681 169 T HA 0.693 5.034 4.350 -0.016 0.000 0.296 169 T C -0.016 174.517 174.700 -0.278 0.000 1.157 169 T CA 0.124 62.140 62.100 -0.140 0.000 1.025 169 T CB 1.021 69.821 68.868 -0.113 0.000 1.441 169 T HN 1.390 nan 8.240 nan 0.000 0.504 170 A N -0.327 122.386 122.820 -0.179 0.000 2.925 170 A HA -0.019 4.291 4.320 -0.016 0.000 0.265 170 A C -0.150 177.241 177.584 -0.322 0.000 1.419 170 A CA 0.320 52.226 52.037 -0.219 0.000 0.807 170 A CB -2.803 16.048 19.000 -0.249 0.000 1.043 170 A HN 0.816 nan 8.150 nan 0.000 0.600 171 F N -0.391 119.461 119.950 -0.163 0.000 2.399 171 F HA 0.524 5.035 4.527 -0.026 0.000 0.328 171 F C 1.053 176.762 175.800 -0.151 0.000 1.084 171 F CA -0.048 57.844 58.000 -0.180 0.000 1.053 171 F CB 1.246 40.131 39.000 -0.192 0.000 1.209 171 F HN 0.337 nan 8.300 nan 0.000 0.502 172 Q N 3.289 123.188 119.800 0.166 0.000 2.571 172 Q HA 0.233 4.563 4.340 -0.016 0.000 0.222 172 Q C -1.130 174.965 176.000 0.157 0.000 1.167 172 Q CA -0.478 55.370 55.803 0.075 0.000 0.966 172 Q CB -0.247 28.544 28.738 0.087 0.000 1.274 172 Q HN 0.654 nan 8.270 nan 0.000 0.552 173 F N 3.028 122.913 119.950 -0.108 0.000 2.563 173 F HA -0.168 4.349 4.527 -0.018 0.000 0.351 173 F C -2.313 173.434 175.800 -0.089 0.000 1.086 173 F CA -0.334 57.598 58.000 -0.113 0.000 1.174 173 F CB -0.213 38.715 39.000 -0.121 0.000 1.590 173 F HN 0.425 nan 8.300 nan 0.000 0.808 174 P HA 0.131 nan 4.420 nan 0.000 0.276 174 P C -0.135 177.056 177.300 -0.181 0.000 1.230 174 P CA 0.269 63.222 63.100 -0.244 0.000 0.776 174 P CB 1.995 33.457 31.700 -0.398 0.000 0.888 175 D N 2.070 122.434 120.400 -0.059 0.000 2.979 175 D HA 0.110 4.740 4.640 -0.016 0.000 0.184 175 D C 0.671 176.972 176.300 0.002 0.000 1.417 175 D CA 0.136 54.148 54.000 0.019 0.000 1.527 175 D CB 0.221 41.120 40.800 0.166 0.000 1.199 175 D HN 0.388 nan 8.370 nan 0.000 0.198 176 G N 1.186 110.000 108.800 0.023 0.000 2.554 176 G HA2 0.419 4.369 3.960 -0.016 0.000 0.238 176 G HA3 0.419 4.369 3.960 -0.016 0.000 0.238 176 G C -0.234 174.643 174.900 -0.037 0.000 1.259 176 G CA 0.048 45.154 45.100 0.010 0.000 0.843 176 G HN 0.419 nan 8.290 nan 0.000 0.582 177 I N 0.140 120.690 120.570 -0.033 0.000 2.842 177 I HA 0.670 4.830 4.170 -0.016 0.000 0.297 177 I C -0.700 175.383 176.117 -0.056 0.000 1.380 177 I CA -0.777 60.488 61.300 -0.060 0.000 1.018 177 I CB 2.045 40.030 38.000 -0.025 0.000 1.311 177 I HN 0.873 nan 8.210 nan 0.000 0.439 178 A N 5.424 128.180 122.820 -0.105 0.000 2.612 178 A HA 0.795 5.105 4.320 -0.016 0.000 0.293 178 A C -2.067 175.483 177.584 -0.056 0.000 1.075 178 A CA -0.522 51.479 52.037 -0.059 0.000 0.680 178 A CB 1.899 20.759 19.000 -0.233 0.000 1.279 178 A HN 0.415 nan 8.150 nan 0.000 0.411 179 V N 1.506 121.436 119.914 0.027 0.000 2.495 179 V HA 0.589 4.699 4.120 -0.016 0.000 0.298 179 V C 0.221 176.134 176.094 -0.301 0.000 1.031 179 V CA -0.629 61.528 62.300 -0.238 0.000 0.871 179 V CB 1.640 33.252 31.823 -0.353 0.000 0.988 179 V HN 0.913 nan 8.190 nan 0.000 0.432 180 R N 3.706 123.852 120.500 -0.590 0.000 2.368 180 R HA 0.489 4.819 4.340 -0.016 0.000 0.302 180 R C -0.944 174.881 176.300 -0.791 0.000 1.002 180 R CA -0.496 55.084 56.100 -0.868 0.000 0.929 180 R CB 0.775 30.518 30.300 -0.927 0.000 1.073 180 R HN 0.823 nan 8.270 nan 0.000 0.464 181 H N 3.590 122.484 119.070 -0.292 0.000 2.670 181 H HA 0.304 4.862 4.556 0.003 0.000 0.361 181 H C 0.229 175.725 175.328 0.279 0.000 1.169 181 H CA -0.853 55.213 56.048 0.031 0.000 1.198 181 H CB 1.706 31.408 29.762 -0.099 0.000 1.700 181 H HN 0.348 nan 8.280 nan 0.000 0.542 182 M N 1.231 121.040 119.600 0.348 0.000 2.163 182 M HA 0.018 4.488 4.480 -0.016 0.000 0.305 182 M C 1.401 177.765 176.300 0.107 0.000 1.166 182 M CA -0.218 55.112 55.300 0.050 0.000 1.132 182 M CB 0.270 32.781 32.600 -0.148 0.000 1.413 182 M HN 0.547 nan 8.290 nan 0.000 0.478 183 N N 1.523 120.246 118.700 0.037 0.000 2.289 183 N HA -0.165 4.566 4.740 -0.016 0.000 0.184 183 N C 0.698 176.229 175.510 0.036 0.000 1.016 183 N CA 1.336 54.411 53.050 0.042 0.000 0.872 183 N CB -0.309 38.183 38.487 0.008 0.000 0.973 183 N HN 0.583 nan 8.380 nan 0.000 0.433 184 D N -1.044 119.368 120.400 0.020 0.000 2.349 184 D HA 0.093 4.724 4.640 -0.016 0.000 0.224 184 D C 1.241 177.574 176.300 0.055 0.000 1.029 184 D CA 0.669 54.673 54.000 0.007 0.000 0.879 184 D CB -0.251 40.538 40.800 -0.018 0.000 0.906 184 D HN 0.238 nan 8.370 nan 0.000 0.528 185 G N 0.477 109.361 108.800 0.141 0.000 2.194 185 G HA2 -0.313 3.637 3.960 -0.016 0.000 0.236 185 G HA3 -0.313 3.637 3.960 -0.016 0.000 0.236 185 G C 0.299 175.405 174.900 0.343 0.000 0.987 185 G CA -0.064 45.191 45.100 0.259 0.000 0.635 185 G HN 0.635 nan 8.290 nan 0.000 0.520 186 R N 1.468 122.113 120.500 0.241 0.000 2.401 186 R HA 0.456 4.786 4.340 -0.016 0.000 0.299 186 R C -2.456 174.032 176.300 0.314 0.000 1.064 186 R CA -1.187 55.051 56.100 0.231 0.000 1.000 186 R CB 0.484 30.848 30.300 0.106 0.000 0.973 186 R HN 0.098 nan 8.270 nan 0.000 0.438 187 P HA 0.051 nan 4.420 nan 0.000 0.276 187 P C -1.229 176.113 177.300 0.070 0.000 1.230 187 P CA 0.104 63.203 63.100 -0.001 0.000 0.776 187 P CB 0.343 32.040 31.700 -0.004 0.000 0.888 188 Y N 0.669 120.821 120.300 -0.246 0.000 2.563 188 Y HA 0.428 4.978 4.550 -0.001 0.000 0.273 188 Y C -0.214 175.565 175.900 -0.201 0.000 1.034 188 Y CA -0.234 57.765 58.100 -0.167 0.000 1.217 188 Y CB 0.287 38.688 38.460 -0.098 0.000 1.380 188 Y HN 0.267 nan 8.280 nan 0.000 0.568 189 Q N 1.547 120.928 119.800 -0.699 0.000 2.315 189 Q HA 0.555 4.885 4.340 -0.016 0.000 0.273 189 Q C -2.410 173.251 176.000 -0.565 0.000 1.053 189 Q CA -1.088 54.349 55.803 -0.609 0.000 0.817 189 Q CB 2.740 31.024 28.738 -0.756 0.000 1.326 189 Q HN 0.384 nan 8.270 nan 0.000 0.423 190 L N 4.558 125.510 121.223 -0.453 0.000 2.322 190 L HA 0.588 4.919 4.340 -0.016 0.000 0.281 190 L C -1.559 175.140 176.870 -0.286 0.000 1.014 190 L CA -0.486 54.087 54.840 -0.446 0.000 0.815 190 L CB 1.472 43.184 42.059 -0.578 0.000 1.247 190 L HN 0.586 nan 8.230 nan 0.000 0.421 191 I N 6.022 126.406 120.570 -0.309 0.000 2.404 191 I HA 0.501 4.662 4.170 -0.016 0.000 0.293 191 I C -0.599 175.403 176.117 -0.191 0.000 0.992 191 I CA -0.651 60.447 61.300 -0.337 0.000 1.149 191 I CB 1.752 39.427 38.000 -0.542 0.000 1.315 191 I HN 0.272 nan 8.210 nan 0.000 0.446 192 V N 4.819 124.671 119.914 -0.103 0.000 2.577 192 V HA 0.647 4.757 4.120 -0.016 0.000 0.303 192 V C 0.230 176.286 176.094 -0.063 0.000 1.042 192 V CA -0.825 61.413 62.300 -0.104 0.000 0.872 192 V CB 1.896 33.623 31.823 -0.161 0.000 0.998 192 V HN 0.868 nan 8.190 nan 0.000 0.423 193 A N 3.381 126.157 122.820 -0.074 0.000 2.328 193 A HA 0.646 4.956 4.320 -0.016 0.000 0.284 193 A C -0.017 177.570 177.584 0.005 0.000 1.160 193 A CA -0.304 51.730 52.037 -0.005 0.000 0.818 193 A CB 0.427 19.434 19.000 0.011 0.000 1.087 193 A HN 0.887 nan 8.150 nan 0.000 0.504 194 E N 2.728 122.999 120.200 0.118 0.000 2.121 194 E HA 0.266 4.607 4.350 -0.016 0.000 0.255 194 E C 0.440 177.135 176.600 0.157 0.000 0.906 194 E CA -0.335 56.162 56.400 0.162 0.000 0.745 194 E CB 0.514 30.455 29.700 0.402 0.000 1.155 194 E HN 0.740 nan 8.360 nan 0.000 0.424 195 T N 4.671 119.309 114.554 0.140 0.000 2.544 195 T HA -0.140 4.200 4.350 -0.016 0.000 0.264 195 T C -0.975 173.746 174.700 0.035 0.000 1.096 195 T CA 1.698 63.843 62.100 0.077 0.000 1.181 195 T CB -0.893 67.978 68.868 0.006 0.000 0.864 195 T HN 0.543 nan 8.240 nan 0.000 0.415 196 P HA -0.081 nan 4.420 nan 0.000 0.220 196 P C 1.479 178.796 177.300 0.028 0.000 1.148 196 P CA 1.566 64.661 63.100 -0.009 0.000 0.803 196 P CB -0.515 31.171 31.700 -0.023 0.000 0.782 197 T N -4.218 110.387 114.554 0.086 0.000 3.148 197 T HA 0.083 4.424 4.350 -0.016 0.000 0.253 197 T C 0.849 175.598 174.700 0.081 0.000 1.134 197 T CA -0.063 62.099 62.100 0.104 0.000 1.051 197 T CB -0.715 68.267 68.868 0.191 0.000 0.959 197 T HN -0.081 nan 8.240 nan 0.000 0.525 198 K N 0.553 120.992 120.400 0.065 0.000 3.071 198 K HA -0.124 4.186 4.320 -0.016 0.000 0.265 198 K C -0.537 176.096 176.600 0.056 0.000 1.060 198 K CA 0.850 57.176 56.287 0.064 0.000 0.767 198 K CB -1.897 30.634 32.500 0.052 0.000 1.241 198 K HN 0.620 nan 8.250 nan 0.000 0.486 199 K N 0.065 120.477 120.400 0.021 0.000 2.328 199 K HA 0.638 4.948 4.320 -0.016 0.000 0.246 199 K C 0.020 176.539 176.600 -0.135 0.000 0.955 199 K CA -0.899 55.298 56.287 -0.151 0.000 0.817 199 K CB 1.734 34.053 32.500 -0.302 0.000 1.208 199 K HN -0.050 nan 8.250 nan 0.000 0.432 200 L N 1.993 123.051 121.223 -0.275 0.000 2.349 200 L HA 0.465 4.795 4.340 -0.016 0.000 0.278 200 L C -1.276 175.477 176.870 -0.195 0.000 0.996 200 L CA -0.779 53.975 54.840 -0.144 0.000 0.825 200 L CB 0.966 42.949 42.059 -0.126 0.000 1.243 200 L HN 0.507 nan 8.230 nan 0.000 0.412 201 W N 1.856 123.097 121.300 -0.099 0.000 2.512 201 W HA 0.581 5.217 4.660 -0.040 0.000 0.335 201 W C 0.325 176.708 176.519 -0.226 0.000 1.088 201 W CA -0.271 57.002 57.345 -0.121 0.000 1.236 201 W CB 1.984 31.396 29.460 -0.079 0.000 1.307 201 W HN 0.446 nan 8.180 nan 0.000 0.567 202 S N 1.213 116.889 115.700 -0.041 0.000 2.599 202 S HA 0.808 5.268 4.470 -0.016 0.000 0.294 202 S C -1.575 172.873 174.600 -0.254 0.000 1.094 202 S CA -0.802 57.278 58.200 -0.199 0.000 0.931 202 S CB 1.651 64.676 63.200 -0.292 0.000 1.093 202 S HN 0.384 nan 8.310 nan 0.000 0.488 203 Y N -0.542 119.683 120.300 -0.126 0.000 2.562 203 Y HA 0.456 4.982 4.550 -0.040 0.000 0.345 203 Y C -0.710 175.094 175.900 -0.160 0.000 1.045 203 Y CA -1.010 57.033 58.100 -0.096 0.000 1.028 203 Y CB 1.513 39.902 38.460 -0.118 0.000 1.297 203 Y HN 0.595 nan 8.280 nan 0.000 0.463 204 D N 2.395 122.844 120.400 0.083 0.000 2.264 204 D HA 0.334 4.965 4.640 -0.016 0.000 0.250 204 D C -0.396 175.889 176.300 -0.024 0.000 1.113 204 D CA 0.056 54.066 54.000 0.015 0.000 0.871 204 D CB 1.426 42.262 40.800 0.060 0.000 1.167 204 D HN 0.392 nan 8.370 nan 0.000 0.447 205 I N 3.280 123.793 120.570 -0.095 0.000 2.301 205 I HA 0.041 4.201 4.170 -0.016 0.000 0.292 205 I C 1.563 177.688 176.117 0.012 0.000 1.046 205 I CA -0.317 60.915 61.300 -0.114 0.000 1.282 205 I CB 0.930 38.785 38.000 -0.241 0.000 1.409 205 I HN 0.008 nan 8.210 nan 0.000 0.484 206 K N 4.351 124.778 120.400 0.046 0.000 2.356 206 K HA 0.333 4.643 4.320 -0.016 0.000 0.195 206 K C 0.604 177.249 176.600 0.075 0.000 1.037 206 K CA 0.041 56.364 56.287 0.061 0.000 1.014 206 K CB 0.873 33.406 32.500 0.055 0.000 0.815 206 K HN 0.877 nan 8.250 nan 0.000 0.507 207 G N 0.846 109.711 108.800 0.109 0.000 2.320 207 G HA2 0.157 4.107 3.960 -0.016 0.000 0.296 207 G HA3 0.157 4.107 3.960 -0.016 0.000 0.296 207 G C -3.178 171.827 174.900 0.174 0.000 1.306 207 G CA -1.012 44.157 45.100 0.116 0.000 0.836 207 G HN -0.304 nan 8.290 nan 0.000 0.517 208 P HA 0.343 nan 4.420 nan 0.000 0.260 208 P C 0.707 178.008 177.300 0.001 0.000 1.185 208 P CA 1.846 64.973 63.100 0.044 0.000 0.763 208 P CB 1.034 32.714 31.700 -0.033 0.000 0.776 209 A N 2.529 125.289 122.820 -0.102 0.000 2.816 209 A HA -0.266 4.044 4.320 -0.016 0.000 0.270 209 A C 0.101 177.755 177.584 0.117 0.000 1.413 209 A CA 1.217 53.185 52.037 -0.115 0.000 0.866 209 A CB -2.386 16.510 19.000 -0.173 0.000 1.032 209 A HN 0.521 nan 8.150 nan 0.000 0.642 210 K N 0.294 120.840 120.400 0.244 0.000 2.521 210 K HA 0.691 5.001 4.320 -0.016 0.000 0.248 210 K C -0.187 176.491 176.600 0.129 0.000 0.978 210 K CA 0.184 56.557 56.287 0.145 0.000 0.947 210 K CB 1.000 33.556 32.500 0.093 0.000 1.165 210 K HN 0.715 nan 8.250 nan 0.000 0.445 211 I N -0.520 120.087 120.570 0.062 0.000 2.646 211 I HA 0.669 4.829 4.170 -0.016 0.000 0.299 211 I C -0.453 175.703 176.117 0.065 0.000 1.036 211 I CA -0.797 60.492 61.300 -0.019 0.000 1.074 211 I CB 2.142 39.973 38.000 -0.282 0.000 1.258 211 I HN 0.567 nan 8.210 nan 0.000 0.430 212 E N 3.041 123.325 120.200 0.141 0.000 2.456 212 E HA 0.357 4.697 4.350 -0.016 0.000 0.278 212 E C -0.719 175.991 176.600 0.182 0.000 1.034 212 E CA -1.093 55.404 56.400 0.162 0.000 0.846 212 E CB 0.834 30.589 29.700 0.092 0.000 1.460 212 E HN 0.646 nan 8.360 nan 0.000 0.463 213 N N 0.595 119.369 118.700 0.123 0.000 2.738 213 N HA -0.190 4.540 4.740 -0.016 0.000 0.249 213 N C -1.103 174.435 175.510 0.047 0.000 1.047 213 N CA 1.098 54.197 53.050 0.083 0.000 0.707 213 N CB -0.967 37.564 38.487 0.074 0.000 0.937 213 N HN 0.576 nan 8.380 nan 0.000 0.545 214 K N 1.077 121.490 120.400 0.021 0.000 2.472 214 K HA 0.025 4.335 4.320 -0.016 0.000 0.280 214 K C 0.004 176.616 176.600 0.021 0.000 1.028 214 K CA 0.356 56.538 56.287 -0.174 0.000 1.045 214 K CB 0.361 32.777 32.500 -0.140 0.000 0.902 214 K HN 0.351 nan 8.250 nan 0.000 0.478 215 K N 3.074 123.503 120.400 0.049 0.000 2.502 215 K HA 0.216 4.526 4.320 -0.016 0.000 0.257 215 K C -1.405 175.175 176.600 -0.034 0.000 0.938 215 K CA -0.862 55.471 56.287 0.077 0.000 0.819 215 K CB 1.832 34.360 32.500 0.047 0.000 1.333 215 K HN 0.311 nan 8.250 nan 0.000 0.434 216 V N 4.804 124.536 119.914 -0.303 0.000 2.352 216 V HA 0.038 4.149 4.120 -0.016 0.000 0.253 216 V C 0.492 176.380 176.094 -0.344 0.000 1.083 216 V CA -0.094 61.796 62.300 -0.683 0.000 0.993 216 V CB -0.013 31.394 31.823 -0.694 0.000 1.111 216 V HN 0.861 nan 8.190 nan 0.000 0.490 217 W N 4.880 125.905 121.300 -0.459 0.000 2.453 217 W HA 0.335 4.973 4.660 -0.037 0.000 0.289 217 W C 1.098 177.396 176.519 -0.369 0.000 1.215 217 W CA 0.983 58.133 57.345 -0.324 0.000 1.297 217 W CB 0.310 29.616 29.460 -0.256 0.000 1.113 217 W HN 0.569 nan 8.180 nan 0.000 0.551 218 G N -0.951 107.616 108.800 -0.387 0.000 2.672 218 G HA2 0.424 4.375 3.960 -0.016 0.000 0.292 218 G HA3 0.424 4.375 3.960 -0.016 0.000 0.292 218 G C -2.071 172.470 174.900 -0.598 0.000 1.375 218 G CA -0.739 44.033 45.100 -0.545 0.000 0.890 218 G HN 0.040 nan 8.290 nan 0.000 0.476 219 H N 0.815 119.906 119.070 0.034 0.000 2.547 219 H HA 0.329 4.880 4.556 -0.009 0.000 0.342 219 H C -0.437 175.022 175.328 0.218 0.000 1.048 219 H CA -0.499 55.587 56.048 0.063 0.000 1.204 219 H CB 2.124 31.891 29.762 0.009 0.000 1.493 219 H HN 0.171 nan 8.280 nan 0.000 0.511 220 I N 5.140 125.867 120.570 0.261 0.000 2.371 220 I HA 0.170 4.330 4.170 -0.016 0.000 0.290 220 I C -2.006 174.223 176.117 0.185 0.000 1.028 220 I CA -2.366 59.094 61.300 0.267 0.000 1.345 220 I CB 0.748 38.877 38.000 0.215 0.000 1.407 220 I HN 0.241 nan 8.210 nan 0.000 0.501 221 P HA 0.368 nan 4.420 nan 0.000 0.272 221 P C 0.047 177.453 177.300 0.177 0.000 1.223 221 P CA 0.301 63.458 63.100 0.094 0.000 0.784 221 P CB 0.644 32.347 31.700 0.005 0.000 0.923 222 G N 0.674 109.556 108.800 0.137 0.000 2.663 222 G HA2 0.018 3.968 3.960 -0.016 0.000 0.686 222 G HA3 0.018 3.968 3.960 -0.016 0.000 0.686 222 G C 0.148 175.098 174.900 0.084 0.000 1.246 222 G CA -0.117 45.126 45.100 0.237 0.000 0.795 222 G HN 0.659 nan 8.290 nan 0.000 0.627 223 T N -2.005 112.606 114.554 0.095 0.000 3.145 223 T HA 0.357 4.697 4.350 -0.016 0.000 0.281 223 T C 0.891 175.574 174.700 -0.028 0.000 1.003 223 T CA 0.758 62.850 62.100 -0.013 0.000 0.901 223 T CB -0.244 68.635 68.868 0.018 0.000 1.112 223 T HN 1.401 nan 8.240 nan 0.000 0.535 224 H N 0.738 119.840 119.070 0.052 0.000 2.745 224 H HA 0.376 4.922 4.556 -0.017 0.000 0.373 224 H C -0.067 175.323 175.328 0.103 0.000 1.226 224 H CA -0.331 55.758 56.048 0.068 0.000 1.435 224 H CB 0.671 30.473 29.762 0.067 0.000 1.461 224 H HN 0.385 nan 8.280 nan 0.000 0.616 225 E N 0.389 120.691 120.200 0.170 0.000 2.324 225 E HA 0.366 4.706 4.350 -0.016 0.000 0.271 225 E C 0.258 177.049 176.600 0.318 0.000 1.028 225 E CA 0.574 57.067 56.400 0.154 0.000 0.890 225 E CB 0.030 29.849 29.700 0.199 0.000 1.004 225 E HN 0.914 nan 8.360 nan 0.000 0.431 226 G N 2.264 111.150 108.800 0.144 0.000 2.295 226 G HA2 0.335 4.285 3.960 -0.016 0.000 0.195 226 G HA3 0.335 4.285 3.960 -0.016 0.000 0.195 226 G C 0.163 175.115 174.900 0.087 0.000 1.269 226 G CA -0.414 44.833 45.100 0.245 0.000 1.170 226 G HN 1.294 nan 8.290 nan 0.000 0.511 227 G N -1.480 107.480 108.800 0.267 0.000 2.302 227 G HA2 0.588 4.538 3.960 -0.016 0.000 0.264 227 G HA3 0.588 4.538 3.960 -0.016 0.000 0.264 227 G C 0.206 175.248 174.900 0.237 0.000 1.335 227 G CA 1.063 46.283 45.100 0.200 0.000 0.982 227 G HN 2.458 nan 8.290 nan 0.000 0.473 228 A N 0.086 123.011 122.820 0.176 0.000 2.520 228 A HA 0.587 4.897 4.320 -0.016 0.000 0.245 228 A C 0.643 178.308 177.584 0.135 0.000 1.072 228 A CA 1.463 53.598 52.037 0.164 0.000 0.761 228 A CB -0.011 19.061 19.000 0.121 0.000 1.004 228 A HN 0.797 nan 8.150 nan 0.000 0.499 229 N N 0.765 119.554 118.700 0.149 0.000 2.191 229 N HA 0.493 5.223 4.740 -0.016 0.000 0.183 229 N C 0.901 176.476 175.510 0.110 0.000 1.474 229 N CA 0.499 53.625 53.050 0.126 0.000 1.043 229 N CB -0.152 38.425 38.487 0.151 0.000 1.332 229 N HN 0.786 nan 8.380 nan 0.000 0.321 230 G N 0.120 108.994 108.800 0.122 0.000 2.594 230 G HA2 0.489 4.439 3.960 -0.016 0.000 0.243 230 G HA3 0.489 4.439 3.960 -0.016 0.000 0.243 230 G C -0.355 174.604 174.900 0.100 0.000 1.229 230 G CA 0.053 45.221 45.100 0.113 0.000 0.843 230 G HN 0.481 nan 8.290 nan 0.000 0.578 231 M N -0.249 119.394 119.600 0.072 0.000 2.644 231 M HA 0.732 5.202 4.480 -0.016 0.000 0.273 231 M C -2.117 174.195 176.300 0.019 0.000 1.253 231 M CA -1.039 54.273 55.300 0.020 0.000 0.852 231 M CB 2.848 35.401 32.600 -0.079 0.000 1.708 231 M HN 0.338 nan 8.290 nan 0.000 0.471 232 D N 0.407 120.792 120.400 -0.024 0.000 2.663 232 D HA 0.503 5.133 4.640 -0.016 0.000 0.233 232 D C -1.965 174.327 176.300 -0.013 0.000 1.240 232 D CA -0.191 53.831 54.000 0.037 0.000 0.774 232 D CB 2.263 43.210 40.800 0.246 0.000 1.443 232 D HN 0.509 nan 8.370 nan 0.000 0.441 233 F N 1.427 121.459 119.950 0.137 0.000 2.379 233 F HA 0.223 4.729 4.527 -0.036 0.000 0.332 233 F C 1.175 176.994 175.800 0.031 0.000 1.096 233 F CA -0.451 57.612 58.000 0.105 0.000 1.105 233 F CB 0.882 39.913 39.000 0.053 0.000 1.189 233 F HN 0.149 nan 8.300 nan 0.000 0.515 234 D N 0.247 120.826 120.400 0.298 0.000 2.466 234 D HA 0.109 4.739 4.640 -0.016 0.000 0.262 234 D C 0.691 177.034 176.300 0.070 0.000 1.177 234 D CA -0.534 53.494 54.000 0.048 0.000 1.035 234 D CB 0.143 41.228 40.800 0.475 0.000 1.105 234 D HN 0.722 nan 8.370 nan 0.000 0.551 235 E N -1.083 119.117 120.200 0.000 0.000 2.409 235 E HA -0.170 4.170 4.350 -0.016 0.000 0.198 235 E C -0.043 176.602 176.600 0.075 0.000 1.024 235 E CA 0.795 57.211 56.400 0.026 0.000 0.861 235 E CB -0.250 29.449 29.700 -0.002 0.000 0.788 235 E HN 0.281 nan 8.360 nan 0.000 0.521 236 D N 0.633 121.112 120.400 0.131 0.000 2.363 236 D HA 0.065 4.695 4.640 -0.016 0.000 0.214 236 D C -0.263 176.132 176.300 0.158 0.000 1.093 236 D CA -0.054 54.025 54.000 0.131 0.000 0.837 236 D CB 0.198 41.085 40.800 0.145 0.000 0.948 236 D HN 0.085 nan 8.370 nan 0.000 0.507 237 N N 0.911 119.713 118.700 0.170 0.000 2.818 237 N HA -0.160 4.570 4.740 -0.016 0.000 0.250 237 N C -0.701 175.078 175.510 0.448 0.000 1.108 237 N CA 0.383 53.532 53.050 0.165 0.000 0.745 237 N CB -1.437 37.035 38.487 -0.025 0.000 1.104 237 N HN 0.292 nan 8.380 nan 0.000 0.557 238 N N 0.944 119.924 118.700 0.467 0.000 2.529 238 N HA 0.270 5.000 4.740 -0.016 0.000 0.278 238 N C 0.059 175.870 175.510 0.502 0.000 1.146 238 N CA -0.271 53.067 53.050 0.480 0.000 0.980 238 N CB 1.310 40.073 38.487 0.460 0.000 1.124 238 N HN 0.200 nan 8.380 nan 0.000 0.458 239 L N 2.988 124.456 121.223 0.409 0.000 2.272 239 L HA 0.408 4.738 4.340 -0.016 0.000 0.289 239 L C -1.205 175.759 176.870 0.158 0.000 1.032 239 L CA -0.481 54.405 54.840 0.077 0.000 0.810 239 L CB 0.673 42.686 42.059 -0.076 0.000 1.205 239 L HN 0.322 nan 8.230 nan 0.000 0.422 240 L N 6.157 127.404 121.223 0.040 0.000 2.275 240 L HA 0.600 4.931 4.340 -0.016 0.000 0.288 240 L C -0.584 176.324 176.870 0.064 0.000 1.046 240 L CA -0.179 54.672 54.840 0.020 0.000 0.805 240 L CB 1.692 43.680 42.059 -0.117 0.000 1.193 240 L HN 0.309 nan 8.230 nan 0.000 0.426 241 V N 2.522 122.519 119.914 0.138 0.000 2.531 241 V HA 0.652 4.762 4.120 -0.016 0.000 0.301 241 V C 0.192 176.384 176.094 0.163 0.000 1.034 241 V CA -1.056 61.339 62.300 0.158 0.000 0.865 241 V CB 1.697 33.670 31.823 0.250 0.000 0.995 241 V HN 0.831 nan 8.190 nan 0.000 0.424 242 A N 3.472 126.387 122.820 0.159 0.000 2.491 242 A HA 0.382 4.692 4.320 -0.016 0.000 0.261 242 A C 0.351 178.061 177.584 0.210 0.000 1.101 242 A CA 0.108 52.253 52.037 0.180 0.000 0.772 242 A CB -0.215 18.902 19.000 0.194 0.000 1.043 242 A HN 0.783 nan 8.150 nan 0.000 0.501 243 N N 2.875 121.697 118.700 0.204 0.000 2.817 243 N HA 0.089 4.819 4.740 -0.016 0.000 0.234 243 N C -0.918 174.760 175.510 0.280 0.000 1.066 243 N CA -0.621 52.581 53.050 0.254 0.000 0.926 243 N CB 0.030 38.643 38.487 0.210 0.000 1.176 243 N HN 0.682 nan 8.380 nan 0.000 0.506 244 W N 3.544 124.921 121.300 0.127 0.000 2.417 244 W HA 0.273 4.923 4.660 -0.017 0.000 0.332 244 W C 1.383 177.995 176.519 0.155 0.000 1.413 244 W CA 1.841 59.248 57.345 0.103 0.000 1.299 244 W CB 0.276 29.784 29.460 0.081 0.000 1.304 244 W HN 0.723 nan 8.180 nan 0.000 0.565 245 G N 2.397 111.107 108.800 -0.149 0.000 2.213 245 G HA2 -0.371 3.579 3.960 -0.016 0.000 0.236 245 G HA3 -0.371 3.579 3.960 -0.016 0.000 0.236 245 G C 0.993 175.629 174.900 -0.439 0.000 0.991 245 G CA 0.544 45.545 45.100 -0.165 0.000 0.629 245 G HN 1.100 nan 8.290 nan 0.000 0.517 246 S N -0.759 114.642 115.700 -0.499 0.000 2.524 246 S HA 0.469 4.929 4.470 -0.016 0.000 0.215 246 S C 1.521 176.032 174.600 -0.148 0.000 0.986 246 S CA 1.263 59.162 58.200 -0.502 0.000 0.911 246 S CB 0.126 63.090 63.200 -0.393 0.000 0.805 246 S HN 1.518 nan 8.310 nan 0.000 0.501 247 S N 0.239 115.806 115.700 -0.221 0.000 3.228 247 S HA -0.154 4.306 4.470 -0.016 0.000 0.282 247 S C -0.331 173.948 174.600 -0.535 0.000 1.286 247 S CA 1.308 59.284 58.200 -0.374 0.000 1.066 247 S CB -1.853 61.100 63.200 -0.412 0.000 1.277 247 S HN 0.928 nan 8.310 nan 0.000 0.661 248 H N -1.095 117.828 119.070 -0.244 0.000 2.865 248 H HA 0.748 5.294 4.556 -0.016 0.000 0.372 248 H C -0.199 175.068 175.328 -0.102 0.000 1.173 248 H CA -0.615 55.314 56.048 -0.199 0.000 1.147 248 H CB 0.868 30.536 29.762 -0.157 0.000 1.805 248 H HN 0.194 nan 8.280 nan 0.000 0.553 249 I N 2.210 122.809 120.570 0.048 0.000 2.362 249 I HA 0.188 4.348 4.170 -0.016 0.000 0.289 249 I C -0.429 175.711 176.117 0.039 0.000 0.994 249 I CA -0.777 60.556 61.300 0.056 0.000 1.158 249 I CB 1.232 39.254 38.000 0.036 0.000 1.315 249 I HN 0.412 nan 8.210 nan 0.000 0.451 250 E N 5.937 126.170 120.200 0.056 0.000 2.313 250 E HA 0.388 4.728 4.350 -0.016 0.000 0.272 250 E C -0.782 175.791 176.600 -0.045 0.000 1.038 250 E CA -0.556 55.819 56.400 -0.042 0.000 0.863 250 E CB 2.335 32.008 29.700 -0.046 0.000 1.060 250 E HN 0.181 nan 8.360 nan 0.000 0.402 251 V N 3.750 123.570 119.914 -0.156 0.000 2.350 251 V HA 0.315 4.426 4.120 -0.016 0.000 0.285 251 V C -0.627 175.402 176.094 -0.108 0.000 1.014 251 V CA -0.647 61.633 62.300 -0.033 0.000 0.831 251 V CB 0.140 31.996 31.823 0.055 0.000 1.000 251 V HN 0.446 nan 8.190 nan 0.000 0.433 252 F N 2.337 122.366 119.950 0.131 0.000 2.422 252 F HA 0.730 5.255 4.527 -0.003 0.000 0.333 252 F C 1.167 177.089 175.800 0.204 0.000 1.095 252 F CA -0.218 57.863 58.000 0.134 0.000 1.038 252 F CB 1.510 40.618 39.000 0.180 0.000 1.156 252 F HN 0.578 nan 8.300 nan 0.000 0.483 253 G N 2.058 111.038 108.800 0.301 0.000 2.616 253 G HA2 0.279 4.229 3.960 -0.016 0.000 0.268 253 G HA3 0.279 4.229 3.960 -0.016 0.000 0.268 253 G C -1.987 173.125 174.900 0.354 0.000 1.213 253 G CA -1.204 44.059 45.100 0.271 0.000 0.926 253 G HN 0.447 nan 8.290 nan 0.000 0.523 254 P HA -0.049 nan 4.420 nan 0.000 0.220 254 P C 0.772 178.305 177.300 0.390 0.000 1.144 254 P CA 1.107 64.418 63.100 0.351 0.000 0.800 254 P CB 0.285 32.124 31.700 0.232 0.000 0.772 255 D N -1.762 118.775 120.400 0.229 0.000 2.349 255 D HA 0.169 4.799 4.640 -0.016 0.000 0.214 255 D C 1.441 177.577 176.300 -0.273 0.000 1.063 255 D CA 0.716 54.780 54.000 0.107 0.000 0.847 255 D CB 0.224 41.051 40.800 0.046 0.000 0.933 255 D HN 0.065 nan 8.370 nan 0.000 0.513 256 G N 0.839 109.326 108.800 -0.523 0.000 2.552 256 G HA2 -0.043 3.907 3.960 -0.016 0.000 0.265 256 G HA3 -0.043 3.907 3.960 -0.016 0.000 0.265 256 G C 0.728 175.275 174.900 -0.588 0.000 1.234 256 G CA 0.025 44.239 45.100 -1.476 0.000 0.944 256 G HN 0.903 nan 8.290 nan 0.000 0.568 257 G N -2.089 106.358 108.800 -0.588 0.000 2.596 257 G HA2 0.090 4.040 3.960 -0.016 0.000 0.258 257 G HA3 0.090 4.040 3.960 -0.016 0.000 0.258 257 G C 0.096 175.056 174.900 0.100 0.000 1.207 257 G CA 1.077 46.077 45.100 -0.166 0.000 0.954 257 G HN 1.554 nan 8.290 nan 0.000 0.551 258 Q N 1.491 121.333 119.800 0.071 0.000 2.215 258 Q HA 0.553 4.884 4.340 -0.016 0.000 0.256 258 Q C -2.354 173.535 176.000 -0.185 0.000 0.972 258 Q CA -1.599 54.228 55.803 0.041 0.000 0.889 258 Q CB 1.258 29.984 28.738 -0.020 0.000 1.281 258 Q HN 0.326 nan 8.270 nan 0.000 0.456 259 P HA -0.000 nan 4.420 nan 0.000 0.267 259 P C 0.357 177.468 177.300 -0.315 0.000 1.200 259 P CA 0.083 62.722 63.100 -0.768 0.000 0.772 259 P CB 0.721 32.001 31.700 -0.700 0.000 0.855 260 K N 1.462 121.736 120.400 -0.210 0.000 2.323 260 K HA 0.230 4.540 4.320 -0.016 0.000 0.197 260 K C 0.772 177.351 176.600 -0.036 0.000 1.043 260 K CA 0.789 57.035 56.287 -0.068 0.000 0.997 260 K CB 0.220 32.729 32.500 0.014 0.000 0.807 260 K HN 0.510 nan 8.250 nan 0.000 0.497 261 M N -0.078 119.492 119.600 -0.050 0.000 2.603 261 M HA 0.297 4.767 4.480 -0.016 0.000 0.275 261 M C -1.794 174.489 176.300 -0.029 0.000 1.226 261 M CA -0.550 54.757 55.300 0.010 0.000 0.870 261 M CB 2.050 34.733 32.600 0.139 0.000 1.716 261 M HN -0.198 nan 8.290 nan 0.000 0.482 262 R N 2.405 122.906 120.500 0.002 0.000 2.750 262 R HA 0.748 5.079 4.340 -0.016 0.000 0.281 262 R C -1.461 174.893 176.300 0.090 0.000 0.972 262 R CA -0.824 55.282 56.100 0.010 0.000 0.912 262 R CB 2.305 32.567 30.300 -0.064 0.000 1.187 262 R HN 0.631 nan 8.270 nan 0.000 0.464 263 I N 2.185 122.800 120.570 0.074 0.000 2.382 263 I HA 0.315 4.475 4.170 -0.016 0.000 0.286 263 I C -0.130 175.897 176.117 -0.150 0.000 1.002 263 I CA -0.957 60.332 61.300 -0.019 0.000 1.135 263 I CB 1.556 39.489 38.000 -0.111 0.000 1.288 263 I HN 0.252 nan 8.210 nan 0.000 0.448 264 R N 5.408 125.752 120.500 -0.259 0.000 2.347 264 R HA 0.384 4.714 4.340 -0.016 0.000 0.304 264 R C -1.223 174.598 176.300 -0.797 0.000 1.072 264 R CA -0.006 55.696 56.100 -0.664 0.000 0.980 264 R CB 0.314 30.302 30.300 -0.521 0.000 0.986 264 R HN 0.656 nan 8.270 nan 0.000 0.448 265 C N 6.650 125.283 119.300 -1.112 0.000 2.365 265 C HA 0.512 4.962 4.460 -0.016 0.000 0.349 265 C C -1.590 172.406 174.990 -1.657 0.000 1.191 265 C CA -1.256 56.660 59.018 -1.836 0.000 2.114 265 C CB 2.025 28.538 27.740 -2.044 0.000 2.367 265 C HN 0.751 nan 8.230 nan 0.000 0.530 266 P HA 0.203 nan 4.420 nan 0.000 0.243 266 P C -0.885 175.949 177.300 -0.776 0.000 1.668 266 P CA 0.414 62.876 63.100 -1.064 0.000 0.898 266 P CB -0.457 30.719 31.700 -0.874 0.000 1.637 267 F N -3.586 116.011 119.950 -0.589 0.000 2.744 267 F HA 0.424 4.940 4.527 -0.018 0.000 0.311 267 F C 0.910 176.476 175.800 -0.390 0.000 1.144 267 F CA -1.255 56.498 58.000 -0.411 0.000 0.938 267 F CB 0.622 39.405 39.000 -0.361 0.000 1.292 267 F HN -0.252 nan 8.300 nan 0.000 0.444 268 E N 0.289 120.437 120.200 -0.086 0.000 2.318 268 E HA 0.138 4.478 4.350 -0.016 0.000 0.193 268 E C -0.128 176.303 176.600 -0.282 0.000 0.998 268 E CA 0.515 56.785 56.400 -0.216 0.000 0.859 268 E CB 0.269 29.831 29.700 -0.231 0.000 0.812 268 E HN 0.608 nan 8.360 nan 0.000 0.492 269 K N 2.385 122.635 120.400 -0.250 0.000 2.724 269 K HA 0.270 4.580 4.320 -0.016 0.000 0.198 269 K C -2.580 173.888 176.600 -0.220 0.000 1.099 269 K CA -1.849 54.100 56.287 -0.563 0.000 1.025 269 K CB 1.514 33.407 32.500 -1.012 0.000 1.509 269 K HN 0.099 nan 8.250 nan 0.000 0.564 270 P HA -0.035 nan 4.420 nan 0.000 0.271 270 P C 0.259 177.653 177.300 0.156 0.000 1.216 270 P CA 0.211 63.424 63.100 0.188 0.000 0.771 270 P CB 1.651 33.521 31.700 0.283 0.000 0.864 271 S N 2.072 117.812 115.700 0.068 0.000 2.527 271 S HA 0.149 4.609 4.470 -0.016 0.000 0.227 271 S C 0.571 175.243 174.600 0.119 0.000 1.059 271 S CA 0.031 58.257 58.200 0.043 0.000 0.919 271 S CB -0.141 62.835 63.200 -0.373 0.000 0.805 271 S HN 0.620 nan 8.310 nan 0.000 0.500 272 N N -0.700 118.091 118.700 0.151 0.000 3.116 272 N HA 0.550 5.280 4.740 -0.016 0.000 0.244 272 N C -2.492 173.159 175.510 0.235 0.000 1.485 272 N CA -0.738 52.421 53.050 0.182 0.000 0.884 272 N CB 1.411 39.998 38.487 0.167 0.000 1.415 272 N HN 0.234 nan 8.380 nan 0.000 0.524 273 L N -1.381 119.997 121.223 0.258 0.000 2.600 273 L HA 0.752 5.082 4.340 -0.016 0.000 0.257 273 L C -1.413 175.692 176.870 0.391 0.000 1.048 273 L CA -0.654 54.362 54.840 0.293 0.000 0.869 273 L CB 1.715 43.893 42.059 0.198 0.000 1.482 273 L HN 0.728 nan 8.230 nan 0.000 0.408 274 H N -0.772 118.453 119.070 0.259 0.000 3.140 274 H HA 0.662 5.208 4.556 -0.017 0.000 0.336 274 H C -1.855 173.699 175.328 0.377 0.000 1.142 274 H CA -0.427 55.840 56.048 0.366 0.000 1.308 274 H CB 1.252 31.285 29.762 0.451 0.000 1.970 274 H HN 0.570 nan 8.280 nan 0.000 0.521 275 F N 2.493 122.495 119.950 0.088 0.000 2.389 275 F HA 0.271 4.787 4.527 -0.017 0.000 0.337 275 F C 0.764 176.650 175.800 0.143 0.000 1.112 275 F CA -0.186 57.888 58.000 0.123 0.000 1.192 275 F CB 0.859 39.869 39.000 0.016 0.000 1.185 275 F HN 0.321 nan 8.300 nan 0.000 0.552 276 K N 4.448 124.972 120.400 0.206 0.000 2.258 276 K HA 0.330 4.640 4.320 -0.016 0.000 0.284 276 K C -2.631 173.836 176.600 -0.221 0.000 1.051 276 K CA -1.772 54.238 56.287 -0.461 0.000 0.923 276 K CB 0.817 33.135 32.500 -0.303 0.000 1.046 276 K HN 0.177 nan 8.250 nan 0.000 0.474 277 P HA -0.101 nan 4.420 nan 0.000 0.263 277 P C -0.868 176.387 177.300 -0.075 0.000 1.175 277 P CA 0.589 63.625 63.100 -0.107 0.000 0.761 277 P CB 0.482 32.130 31.700 -0.087 0.000 0.794 278 Q N -1.761 118.024 119.800 -0.026 0.000 2.481 278 Q HA -0.180 4.150 4.340 -0.016 0.000 0.258 278 Q C 0.280 176.284 176.000 0.006 0.000 0.961 278 Q CA 1.868 57.664 55.803 -0.012 0.000 1.121 278 Q CB -2.712 26.016 28.738 -0.018 0.000 1.503 278 Q HN 0.762 nan 8.270 nan 0.000 0.544 279 T N -4.570 110.005 114.554 0.035 0.000 2.812 279 T HA 0.617 4.957 4.350 -0.016 0.000 0.294 279 T C 0.456 175.253 174.700 0.161 0.000 1.159 279 T CA -0.862 61.279 62.100 0.067 0.000 1.008 279 T CB 1.663 70.560 68.868 0.049 0.000 1.289 279 T HN 0.029 nan 8.240 nan 0.000 0.514 280 K N 0.371 120.859 120.400 0.147 0.000 2.387 280 K HA 0.205 4.516 4.320 -0.016 0.000 0.198 280 K C -0.011 176.671 176.600 0.138 0.000 1.022 280 K CA -0.119 56.308 56.287 0.232 0.000 1.128 280 K CB 0.272 32.847 32.500 0.124 0.000 0.853 280 K HN 0.561 nan 8.250 nan 0.000 0.523 281 T N 2.144 116.734 114.554 0.060 0.000 2.779 281 T HA 0.274 4.614 4.350 -0.016 0.000 0.296 281 T C 0.184 174.752 174.700 -0.221 0.000 0.938 281 T CA 0.004 62.029 62.100 -0.125 0.000 1.119 281 T CB 0.761 69.613 68.868 -0.027 0.000 0.891 281 T HN 0.052 nan 8.240 nan 0.000 0.526 282 I N 3.694 123.874 120.570 -0.649 0.000 2.362 282 I HA 0.370 4.530 4.170 -0.016 0.000 0.289 282 I C -0.597 175.291 176.117 -0.382 0.000 0.994 282 I CA -0.799 60.095 61.300 -0.677 0.000 1.158 282 I CB 1.110 38.388 38.000 -1.203 0.000 1.315 282 I HN 0.475 nan 8.210 nan 0.000 0.451 283 F N 5.829 125.746 119.950 -0.055 0.000 2.404 283 F HA 0.431 4.947 4.527 -0.018 0.000 0.345 283 F C 0.178 176.123 175.800 0.241 0.000 1.110 283 F CA -0.530 57.534 58.000 0.107 0.000 1.130 283 F CB 1.410 40.456 39.000 0.078 0.000 1.129 283 F HN 0.009 nan 8.300 nan 0.000 0.500 284 V N 2.372 122.547 119.914 0.437 0.000 2.487 284 V HA 0.468 4.578 4.120 -0.016 0.000 0.298 284 V C -0.180 176.172 176.094 0.430 0.000 1.028 284 V CA -0.946 61.633 62.300 0.464 0.000 0.860 284 V CB 1.885 34.075 31.823 0.611 0.000 0.991 284 V HN 0.829 nan 8.190 nan 0.000 0.427 285 T N 1.682 116.426 114.554 0.315 0.000 2.907 285 T HA 0.853 5.193 4.350 -0.016 0.000 0.284 285 T C -0.613 174.135 174.700 0.080 0.000 1.004 285 T CA -0.710 61.520 62.100 0.217 0.000 1.063 285 T CB 1.839 70.825 68.868 0.196 0.000 0.992 285 T HN 0.880 nan 8.240 nan 0.000 0.483 286 E N -0.259 119.932 120.200 -0.014 0.000 2.366 286 E HA 0.349 4.689 4.350 -0.016 0.000 0.278 286 E C -0.704 175.917 176.600 0.034 0.000 0.923 286 E CA -1.031 55.261 56.400 -0.180 0.000 0.761 286 E CB 0.729 29.966 29.700 -0.771 0.000 1.231 286 E HN 0.731 nan 8.360 nan 0.000 0.443 287 H N 0.401 119.483 119.070 0.019 0.000 2.539 287 H HA 0.109 4.656 4.556 -0.016 0.000 0.269 287 H C 1.057 176.386 175.328 0.002 0.000 0.980 287 H CA 0.361 56.458 56.048 0.082 0.000 1.152 287 H CB 0.731 30.680 29.762 0.311 0.000 1.407 287 H HN 0.731 nan 8.280 nan 0.000 0.564 288 E N 1.610 121.827 120.200 0.029 0.000 2.028 288 E HA -0.123 4.217 4.350 -0.016 0.000 0.190 288 E C 0.816 177.442 176.600 0.043 0.000 0.984 288 E CA 1.131 57.533 56.400 0.004 0.000 0.800 288 E CB 0.235 29.925 29.700 -0.016 0.000 0.758 288 E HN 0.491 nan 8.360 nan 0.000 0.448 289 N N 0.313 119.043 118.700 0.051 0.000 2.205 289 N HA 0.094 4.825 4.740 -0.016 0.000 0.201 289 N C -0.853 174.691 175.510 0.056 0.000 1.128 289 N CA -0.013 53.080 53.050 0.072 0.000 0.867 289 N CB 0.677 39.245 38.487 0.135 0.000 0.996 289 N HN 0.059 nan 8.380 nan 0.000 0.503 290 N N 0.564 119.308 118.700 0.074 0.000 2.696 290 N HA -0.189 4.541 4.740 -0.016 0.000 0.256 290 N C -1.042 174.496 175.510 0.047 0.000 1.031 290 N CA 0.963 54.063 53.050 0.084 0.000 0.730 290 N CB -1.010 37.508 38.487 0.052 0.000 0.894 290 N HN 0.425 nan 8.380 nan 0.000 0.544 291 A N -1.053 121.792 122.820 0.040 0.000 2.552 291 A HA 0.858 5.168 4.320 -0.016 0.000 0.288 291 A C -0.518 177.074 177.584 0.014 0.000 1.193 291 A CA -0.518 51.499 52.037 -0.034 0.000 0.713 291 A CB 1.877 20.778 19.000 -0.165 0.000 1.305 291 A HN 0.044 nan 8.150 nan 0.000 0.424 292 V N -0.640 119.233 119.914 -0.068 0.000 2.735 292 V HA 0.660 4.770 4.120 -0.016 0.000 0.310 292 V C -1.144 174.931 176.094 -0.032 0.000 1.061 292 V CA -0.311 62.064 62.300 0.125 0.000 0.913 292 V CB 1.359 33.339 31.823 0.262 0.000 1.005 292 V HN 0.913 nan 8.190 nan 0.000 0.428 293 W N 2.284 123.693 121.300 0.183 0.000 3.017 293 W HA 0.818 5.468 4.660 -0.017 0.000 0.341 293 W C -0.419 176.104 176.519 0.005 0.000 1.180 293 W CA -0.933 56.523 57.345 0.185 0.000 1.097 293 W CB 1.509 31.244 29.460 0.459 0.000 1.468 293 W HN 0.555 nan 8.180 nan 0.000 0.584 294 K N 0.601 121.076 120.400 0.125 0.000 2.527 294 K HA 0.837 5.147 4.320 -0.016 0.000 0.260 294 K C -1.463 175.004 176.600 -0.222 0.000 0.937 294 K CA -0.780 55.291 56.287 -0.361 0.000 0.826 294 K CB 2.621 34.526 32.500 -0.992 0.000 1.359 294 K HN 0.493 nan 8.250 nan 0.000 0.434 295 F N -1.379 118.259 119.950 -0.520 0.000 2.686 295 F HA 0.523 5.039 4.527 -0.018 0.000 0.311 295 F C -1.331 174.301 175.800 -0.280 0.000 1.128 295 F CA -1.072 56.624 58.000 -0.507 0.000 0.946 295 F CB 1.575 39.964 39.000 -1.019 0.000 1.336 295 F HN 0.330 nan 8.300 nan 0.000 0.457 296 E N 2.603 122.751 120.200 -0.087 0.000 2.167 296 E HA 0.055 4.395 4.350 -0.016 0.000 0.284 296 E C -1.013 175.666 176.600 0.131 0.000 1.016 296 E CA -0.251 56.108 56.400 -0.068 0.000 0.817 296 E CB 1.470 31.178 29.700 0.014 0.000 1.080 296 E HN 0.822 nan 8.360 nan 0.000 0.397 297 W N 3.161 124.349 121.300 -0.187 0.000 2.225 297 W HA 0.047 4.695 4.660 -0.018 0.000 0.377 297 W C 0.732 177.308 176.519 0.095 0.000 1.418 297 W CA -0.438 56.923 57.345 0.027 0.000 1.562 297 W CB 0.824 30.292 29.460 0.012 0.000 1.297 297 W HN 0.480 nan 8.180 nan 0.000 0.686 298 Q N 0.508 119.693 119.800 -1.025 0.000 2.369 298 Q HA -0.063 4.267 4.340 -0.016 0.000 0.206 298 Q C 0.191 175.917 176.000 -0.457 0.000 0.963 298 Q CA 1.004 56.331 55.803 -0.794 0.000 0.894 298 Q CB 0.217 28.318 28.738 -1.061 0.000 0.965 298 Q HN 0.329 nan 8.270 nan 0.000 0.475 299 R N -1.260 119.032 120.500 -0.347 0.000 2.762 299 R HA 0.337 4.667 4.340 -0.016 0.000 0.271 299 R C -1.244 175.163 176.300 0.179 0.000 1.038 299 R CA -0.982 55.092 56.100 -0.045 0.000 0.906 299 R CB 0.423 30.694 30.300 -0.048 0.000 1.259 299 R HN -0.231 nan 8.270 nan 0.000 0.457 300 N N -0.611 118.142 118.700 0.089 0.000 2.371 300 N HA 0.254 4.984 4.740 -0.016 0.000 0.243 300 N C -0.059 175.307 175.510 -0.240 0.000 1.287 300 N CA 0.790 53.863 53.050 0.039 0.000 0.911 300 N CB 0.539 39.021 38.487 -0.007 0.000 1.142 300 N HN 0.681 nan 8.380 nan 0.000 0.451 301 G N -0.393 107.997 108.800 -0.683 0.000 2.504 301 G HA2 0.297 4.247 3.960 -0.016 0.000 0.288 301 G HA3 0.297 4.247 3.960 -0.016 0.000 0.288 301 G C -0.256 174.346 174.900 -0.497 0.000 1.182 301 G CA -0.290 43.927 45.100 -1.472 0.000 0.894 301 G HN 0.445 nan 8.290 nan 0.000 0.521 302 K N 0.514 120.726 120.400 -0.313 0.000 2.368 302 K HA 0.156 4.466 4.320 -0.016 0.000 0.282 302 K C 0.530 177.147 176.600 0.029 0.000 1.035 302 K CA -0.021 56.246 56.287 -0.032 0.000 0.973 302 K CB 0.367 32.927 32.500 0.099 0.000 0.957 302 K HN 0.345 nan 8.250 nan 0.000 0.474 303 K N 3.680 124.135 120.400 0.092 0.000 2.484 303 K HA -0.038 4.272 4.320 -0.016 0.000 0.280 303 K C 0.225 176.989 176.600 0.273 0.000 1.013 303 K CA 0.059 56.422 56.287 0.126 0.000 1.029 303 K CB 0.422 32.961 32.500 0.064 0.000 0.902 303 K HN 0.553 nan 8.250 nan 0.000 0.481 304 Q N 1.500 121.450 119.800 0.250 0.000 2.382 304 Q HA -0.049 4.281 4.340 -0.016 0.000 0.229 304 Q C 0.914 177.159 176.000 0.408 0.000 1.006 304 Q CA 0.065 56.086 55.803 0.362 0.000 0.916 304 Q CB 0.212 29.167 28.738 0.361 0.000 1.235 304 Q HN 0.605 nan 8.270 nan 0.000 0.512 305 Y N 1.547 122.050 120.300 0.338 0.000 2.151 305 Y HA -0.280 4.262 4.550 -0.014 0.000 0.284 305 Y C 2.284 178.206 175.900 0.035 0.000 1.166 305 Y CA 2.064 60.289 58.100 0.209 0.000 1.163 305 Y CB -0.524 38.009 38.460 0.121 0.000 0.974 305 Y HN 0.762 nan 8.280 nan 0.000 0.511 306 C N -0.120 119.171 119.300 -0.014 0.000 2.430 306 C HA -0.043 4.407 4.460 -0.016 0.000 0.288 306 C C 1.926 176.859 174.990 -0.095 0.000 1.448 306 C CA 0.891 59.825 59.018 -0.140 0.000 1.784 306 C CB -1.445 26.331 27.740 0.060 0.000 1.776 306 C HN 0.626 nan 8.230 nan 0.000 0.547 307 E N 1.309 121.488 120.200 -0.035 0.000 2.472 307 E HA 0.041 4.382 4.350 -0.016 0.000 0.196 307 E C 0.985 177.518 176.600 -0.111 0.000 1.033 307 E CA 0.544 56.922 56.400 -0.037 0.000 0.886 307 E CB 0.293 30.003 29.700 0.017 0.000 0.944 307 E HN 0.861 nan 8.360 nan 0.000 0.492 308 T N -1.034 113.403 114.554 -0.194 0.000 2.874 308 T HA 0.451 4.791 4.350 -0.016 0.000 0.281 308 T C 0.125 174.690 174.700 -0.225 0.000 0.994 308 T CA -0.663 61.283 62.100 -0.255 0.000 1.015 308 T CB 1.131 69.768 68.868 -0.384 0.000 1.028 308 T HN -0.079 nan 8.240 nan 0.000 0.523 309 L N 2.028 123.144 121.223 -0.179 0.000 2.296 309 L HA 0.446 4.777 4.340 -0.016 0.000 0.286 309 L C 1.650 178.415 176.870 -0.174 0.000 1.023 309 L CA -0.916 53.843 54.840 -0.135 0.000 0.812 309 L CB 1.736 43.761 42.059 -0.057 0.000 1.223 309 L HN 0.876 nan 8.230 nan 0.000 0.421 310 K N 2.714 122.964 120.400 -0.251 0.000 2.148 310 K HA -0.040 4.270 4.320 -0.016 0.000 0.204 310 K C 0.493 176.757 176.600 -0.560 0.000 1.050 310 K CA 1.526 57.539 56.287 -0.457 0.000 0.942 310 K CB 0.179 32.272 32.500 -0.679 0.000 0.724 310 K HN 0.443 nan 8.250 nan 0.000 0.446 311 F N 0.723 120.652 119.950 -0.034 0.000 2.923 311 F HA 0.344 4.863 4.527 -0.014 0.000 0.314 311 F C 0.785 176.573 175.800 -0.020 0.000 1.196 311 F CA -0.711 57.276 58.000 -0.021 0.000 1.320 311 F CB 0.649 39.636 39.000 -0.021 0.000 0.953 311 F HN -0.041 nan 8.300 nan 0.000 0.505 312 G N -0.101 108.749 108.800 0.084 0.000 2.557 312 G HA2 0.447 4.397 3.960 -0.016 0.000 0.292 312 G HA3 0.447 4.397 3.960 -0.016 0.000 0.292 312 G C 0.892 175.840 174.900 0.080 0.000 1.237 312 G CA -0.354 44.784 45.100 0.064 0.000 0.978 312 G HN 0.232 nan 8.290 nan 0.000 0.498 313 I N -1.464 119.151 120.570 0.076 0.000 3.300 313 I HA 0.272 4.432 4.170 -0.016 0.000 0.279 313 I C 0.520 176.843 176.117 0.343 0.000 1.172 313 I CA 0.160 61.531 61.300 0.119 0.000 1.431 313 I CB 0.155 38.142 38.000 -0.021 0.000 1.240 313 I HN 0.231 nan 8.210 nan 0.000 0.453 314 F N 0.000 119.942 119.950 -0.013 0.000 2.286 314 F HA 0.000 4.519 4.527 -0.014 0.000 0.279 314 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 314 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574