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 3hlh_1_C DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPAVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQcDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DATASMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AEMPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD 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 0.000 176.088 176.117 -0.049 0.000 1.063 3 I CA 0.000 61.264 61.300 -0.061 0.000 1.566 3 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 4 P HA 0.128 nan 4.420 nan 0.000 0.265 4 P C -0.742 176.559 177.300 0.002 0.000 1.187 4 P CA 0.032 63.130 63.100 -0.005 0.000 0.766 4 P CB 1.281 32.990 31.700 0.014 0.000 0.820 5 V N 4.711 124.630 119.914 0.009 0.000 2.444 5 V HA 0.374 4.494 4.120 0.000 0.000 0.294 5 V C 0.618 176.739 176.094 0.044 0.000 1.022 5 V CA -0.702 61.616 62.300 0.030 0.000 0.850 5 V CB 1.310 33.150 31.823 0.028 0.000 0.992 5 V HN 0.498 nan 8.190 nan 0.000 0.426 6 I N 1.155 121.764 120.570 0.066 0.000 2.707 6 I HA 0.784 4.954 4.170 0.000 0.000 0.309 6 I C -0.252 175.879 176.117 0.024 0.000 1.001 6 I CA -0.542 60.797 61.300 0.064 0.000 1.129 6 I CB 2.085 40.160 38.000 0.125 0.000 1.308 6 I HN 0.695 nan 8.210 nan 0.000 0.466 7 E N 5.087 125.294 120.200 0.011 0.000 2.914 7 E HA 0.423 4.773 4.350 0.000 0.000 0.246 7 E C -2.549 174.067 176.600 0.028 0.000 1.146 7 E CA -1.692 54.686 56.400 -0.036 0.000 0.803 7 E CB 0.940 30.591 29.700 -0.080 0.000 1.409 7 E HN 0.629 nan 8.360 nan 0.000 0.392 8 P HA 0.102 nan 4.420 nan 0.000 0.274 8 P C -0.451 176.958 177.300 0.181 0.000 1.256 8 P CA -0.696 62.474 63.100 0.118 0.000 0.795 8 P CB 0.894 32.682 31.700 0.147 0.000 1.038 9 L N 1.124 122.433 121.223 0.143 0.000 2.361 9 L HA 0.291 4.632 4.340 0.000 0.000 0.278 9 L C -0.721 176.271 176.870 0.203 0.000 1.113 9 L CA 0.146 55.091 54.840 0.176 0.000 0.849 9 L CB -0.909 41.218 42.059 0.114 0.000 1.155 9 L HN 0.100 nan 8.230 nan 0.000 0.452 10 F N 2.838 122.844 119.950 0.093 0.000 2.422 10 F HA 0.563 5.090 4.527 0.000 0.000 0.333 10 F C 0.590 176.594 175.800 0.339 0.000 1.095 10 F CA -0.400 57.729 58.000 0.215 0.000 1.038 10 F CB 1.934 40.992 39.000 0.097 0.000 1.156 10 F HN 0.367 nan 8.300 nan 0.000 0.483 11 T N 2.598 117.437 114.554 0.476 0.000 2.824 11 T HA 0.275 4.625 4.350 0.000 0.000 0.282 11 T C -0.640 174.200 174.700 0.233 0.000 0.993 11 T CA -0.909 61.366 62.100 0.292 0.000 0.967 11 T CB 1.445 70.377 68.868 0.107 0.000 0.960 11 T HN 0.312 nan 8.240 nan 0.000 0.441 12 K N 2.491 122.859 120.400 -0.054 0.000 2.368 12 K HA 0.300 4.620 4.320 0.000 0.000 0.282 12 K C 0.425 176.899 176.600 -0.211 0.000 1.035 12 K CA 0.053 56.054 56.287 -0.475 0.000 0.973 12 K CB 0.190 32.294 32.500 -0.659 0.000 0.957 12 K HN 0.324 nan 8.250 nan 0.000 0.474 13 V N 2.155 121.965 119.914 -0.173 0.000 2.690 13 V HA 0.146 4.266 4.120 0.000 0.000 0.240 13 V C 0.707 176.787 176.094 -0.023 0.000 1.078 13 V CA 1.074 63.366 62.300 -0.014 0.000 1.102 13 V CB 0.517 32.426 31.823 0.143 0.000 0.800 13 V HN 0.921 nan 8.190 nan 0.000 0.479 14 T N -0.373 114.145 114.554 -0.060 0.000 2.802 14 T HA 0.498 4.849 4.350 0.000 0.000 0.311 14 T C -1.813 172.834 174.700 -0.088 0.000 1.405 14 T CA -0.574 61.500 62.100 -0.043 0.000 1.016 14 T CB 2.107 70.995 68.868 0.032 0.000 1.352 14 T HN 0.604 nan 8.240 nan 0.000 0.498 15 E N 0.740 120.901 120.200 -0.064 0.000 2.431 15 E HA 0.581 4.931 4.350 0.000 0.000 0.268 15 E C -1.329 175.257 176.600 -0.024 0.000 0.953 15 E CA -0.950 55.413 56.400 -0.062 0.000 0.810 15 E CB 1.064 30.716 29.700 -0.080 0.000 1.369 15 E HN 0.554 nan 8.360 nan 0.000 0.440 16 D N 0.066 120.458 120.400 -0.014 0.000 2.705 16 D HA -0.143 4.497 4.640 0.000 0.000 0.240 16 D C -0.941 175.361 176.300 0.003 0.000 1.137 16 D CA 0.725 54.724 54.000 -0.003 0.000 0.677 16 D CB -1.288 39.508 40.800 -0.007 0.000 1.049 16 D HN 0.340 nan 8.370 nan 0.000 0.427 17 I N 0.448 121.027 120.570 0.014 0.000 2.502 17 I HA 0.229 4.399 4.170 0.000 0.000 0.276 17 I C -2.269 173.861 176.117 0.023 0.000 1.057 17 I CA -1.791 59.520 61.300 0.019 0.000 1.163 17 I CB 1.503 39.523 38.000 0.034 0.000 1.288 17 I HN -0.297 nan 8.210 nan 0.000 0.479 18 P HA 0.102 nan 4.420 nan 0.000 0.258 18 P C 1.001 178.277 177.300 -0.040 0.000 1.187 18 P CA 0.637 63.727 63.100 -0.016 0.000 0.767 18 P CB 0.444 32.132 31.700 -0.020 0.000 0.770 19 G N 3.288 112.026 108.800 -0.105 0.000 2.179 19 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 19 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 19 G C 0.485 175.415 174.900 0.050 0.000 1.010 19 G CA -0.119 44.812 45.100 -0.282 0.000 0.736 19 G HN 0.848 nan 8.290 nan 0.000 0.513 20 A N -0.733 122.188 122.820 0.168 0.000 2.570 20 A HA 0.350 4.670 4.320 0.000 0.000 0.274 20 A C 0.788 178.546 177.584 0.289 0.000 0.943 20 A CA 1.916 54.075 52.037 0.204 0.000 0.983 20 A CB 0.099 19.213 19.000 0.189 0.000 0.802 20 A HN 0.658 nan 8.150 nan 0.000 0.456 21 E N 0.699 121.005 120.200 0.175 0.000 2.408 21 E HA 0.511 4.861 4.350 0.000 0.000 0.266 21 E C 0.523 177.160 176.600 0.062 0.000 1.025 21 E CA 0.096 56.590 56.400 0.158 0.000 0.881 21 E CB 1.280 31.091 29.700 0.184 0.000 1.660 21 E HN 1.719 nan 8.360 nan 0.000 0.458 22 G N 2.824 111.654 108.800 0.050 0.000 2.412 22 G HA2 -0.192 3.768 3.960 0.000 0.000 0.297 22 G HA3 -0.192 3.768 3.960 0.000 0.000 0.297 22 G C -2.232 172.603 174.900 -0.109 0.000 0.965 22 G CA 0.359 45.449 45.100 -0.016 0.000 1.134 22 G HN 0.136 nan 8.290 nan 0.000 0.511 23 P HA 0.459 nan 4.420 nan 0.000 0.271 23 P C -0.083 176.973 177.300 -0.406 0.000 1.216 23 P CA 0.040 63.014 63.100 -0.209 0.000 0.771 23 P CB 2.172 33.987 31.700 0.192 0.000 0.864 24 V N 4.282 123.830 119.914 -0.611 0.000 3.167 24 V HA 0.499 4.619 4.120 0.000 0.000 0.293 24 V C -1.769 174.171 176.094 -0.257 0.000 1.379 24 V CA -0.716 61.263 62.300 -0.535 0.000 1.019 24 V CB 1.890 33.498 31.823 -0.358 0.000 1.115 24 V HN 0.248 nan 8.190 nan 0.000 0.442 25 F N 4.071 124.163 119.950 0.237 0.000 2.480 25 F HA 0.660 5.187 4.527 0.000 0.000 0.329 25 F C 0.310 176.274 175.800 0.274 0.000 1.091 25 F CA -0.362 57.831 58.000 0.322 0.000 0.972 25 F CB 1.660 40.857 39.000 0.328 0.000 1.150 25 F HN 0.777 nan 8.300 nan 0.000 0.467 26 D N 1.351 122.029 120.400 0.463 0.000 2.529 26 D HA 0.229 4.869 4.640 0.000 0.000 0.273 26 D C 0.648 177.106 176.300 0.264 0.000 1.197 26 D CA -0.549 53.637 54.000 0.311 0.000 1.070 26 D CB 0.590 41.552 40.800 0.269 0.000 1.134 26 D HN 0.424 nan 8.370 nan 0.000 0.590 27 K N -0.846 119.659 120.400 0.174 0.000 2.152 27 K HA -0.098 4.222 4.320 0.000 0.000 0.206 27 K C 1.129 177.802 176.600 0.122 0.000 1.048 27 K CA 1.237 57.595 56.287 0.118 0.000 0.933 27 K CB -0.243 32.300 32.500 0.071 0.000 0.721 27 K HN 0.360 nan 8.250 nan 0.000 0.447 28 N N -0.357 118.432 118.700 0.149 0.000 2.398 28 N HA -0.000 4.740 4.740 0.000 0.000 0.188 28 N C 0.988 176.588 175.510 0.151 0.000 1.122 28 N CA 1.014 54.143 53.050 0.132 0.000 0.866 28 N CB 1.066 39.630 38.487 0.127 0.000 0.970 28 N HN 0.409 nan 8.380 nan 0.000 0.462 29 G N 0.731 109.658 108.800 0.212 0.000 2.175 29 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 29 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 29 G C -0.400 174.725 174.900 0.375 0.000 0.982 29 G CA -0.096 45.154 45.100 0.250 0.000 0.641 29 G HN 0.325 nan 8.290 nan 0.000 0.527 30 D N -0.424 120.155 120.400 0.300 0.000 2.372 30 D HA 0.547 5.187 4.640 0.000 0.000 0.243 30 D C -0.096 176.263 176.300 0.100 0.000 1.121 30 D CA 0.109 54.192 54.000 0.138 0.000 0.898 30 D CB 0.564 41.364 40.800 -0.000 0.000 1.202 30 D HN 0.097 nan 8.370 nan 0.000 0.428 31 F N 2.507 122.208 119.950 -0.415 0.000 2.436 31 F HA 0.440 4.967 4.527 0.000 0.000 0.340 31 F C -1.267 174.120 175.800 -0.688 0.000 1.113 31 F CA -0.616 56.977 58.000 -0.679 0.000 1.022 31 F CB 0.482 39.013 39.000 -0.782 0.000 1.128 31 F HN 0.221 nan 8.300 nan 0.000 0.466 32 Y N 5.910 125.618 120.300 -0.988 0.000 2.576 32 Y HA 0.710 5.260 4.550 0.000 0.000 0.346 32 Y C -0.227 175.149 175.900 -0.873 0.000 1.018 32 Y CA -1.396 56.285 58.100 -0.698 0.000 1.050 32 Y CB 1.725 39.962 38.460 -0.372 0.000 1.280 32 Y HN 0.566 nan 8.280 nan 0.000 0.474 33 I N -0.587 119.780 120.570 -0.337 0.000 3.095 33 I HA 0.908 5.078 4.170 0.000 0.000 0.310 33 I C -1.309 174.744 176.117 -0.107 0.000 1.196 33 I CA -1.527 59.621 61.300 -0.252 0.000 0.985 33 I CB 2.310 40.200 38.000 -0.182 0.000 1.250 33 I HN 0.392 nan 8.210 nan 0.000 0.446 34 V N 0.400 120.276 119.914 -0.063 0.000 2.815 34 V HA 0.948 5.069 4.120 0.000 0.000 0.314 34 V C 0.045 176.134 176.094 -0.008 0.000 1.064 34 V CA -0.490 61.786 62.300 -0.039 0.000 0.952 34 V CB 1.458 33.255 31.823 -0.043 0.000 1.020 34 V HN 1.087 nan 8.190 nan 0.000 0.439 35 A N 3.802 126.612 122.820 -0.017 0.000 2.802 35 A HA 0.694 5.014 4.320 0.000 0.000 0.344 35 A C -1.368 176.203 177.584 -0.021 0.000 1.215 35 A CA -1.368 50.663 52.037 -0.010 0.000 0.821 35 A CB 0.453 19.444 19.000 -0.014 0.000 1.099 35 A HN 0.756 nan 8.150 nan 0.000 0.479 36 P HA -0.125 nan 4.420 nan 0.000 0.221 36 P C 1.135 178.417 177.300 -0.030 0.000 1.150 36 P CA 1.574 64.661 63.100 -0.021 0.000 0.800 36 P CB 0.316 32.016 31.700 -0.000 0.000 0.787 37 A N -0.104 122.688 122.820 -0.045 0.000 2.238 37 A HA 0.166 4.486 4.320 0.000 0.000 0.208 37 A C 0.997 178.562 177.584 -0.031 0.000 1.177 37 A CA -0.031 51.978 52.037 -0.047 0.000 0.804 37 A CB -0.812 18.139 19.000 -0.082 0.000 0.823 37 A HN 0.019 nan 8.150 nan 0.000 0.482 38 V N 1.396 121.294 119.914 -0.027 0.000 2.585 38 V HA 0.109 4.229 4.120 0.000 0.000 0.296 38 V C 0.226 176.309 176.094 -0.019 0.000 1.035 38 V CA 0.423 62.710 62.300 -0.022 0.000 1.084 38 V CB 0.457 32.265 31.823 -0.024 0.000 0.953 38 V HN 0.560 nan 8.190 nan 0.000 0.483 39 E N 2.947 123.139 120.200 -0.015 0.000 2.343 39 E HA 0.727 5.077 4.350 0.000 0.000 0.270 39 E C -1.650 174.942 176.600 -0.013 0.000 0.895 39 E CA -0.754 55.639 56.400 -0.012 0.000 0.767 39 E CB 2.784 32.480 29.700 -0.008 0.000 1.248 39 E HN 0.402 nan 8.360 nan 0.000 0.440 40 V N 2.902 122.807 119.914 -0.014 0.000 2.569 40 V HA 0.205 4.325 4.120 0.000 0.000 0.301 40 V C -0.161 175.923 176.094 -0.016 0.000 1.044 40 V CA -0.773 61.518 62.300 -0.015 0.000 0.874 40 V CB 1.419 33.230 31.823 -0.019 0.000 1.002 40 V HN 0.826 nan 8.190 nan 0.000 0.424 41 N N 3.423 122.115 118.700 -0.013 0.000 2.741 41 N HA -0.195 4.546 4.740 0.000 0.000 0.250 41 N C 1.104 176.608 175.510 -0.011 0.000 1.115 41 N CA 2.033 55.075 53.050 -0.013 0.000 0.724 41 N CB -0.974 37.502 38.487 -0.019 0.000 1.090 41 N HN 1.690 nan 8.380 nan 0.000 0.558 42 G N -2.116 106.679 108.800 -0.007 0.000 2.148 42 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 42 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 42 G C 0.047 174.946 174.900 -0.001 0.000 0.981 42 G CA 1.028 46.126 45.100 -0.003 0.000 0.670 42 G HN 0.484 nan 8.290 nan 0.000 0.528 43 K N 0.223 120.619 120.400 -0.007 0.000 2.267 43 K HA 0.671 4.991 4.320 0.000 0.000 0.246 43 K C -2.538 174.060 176.600 -0.004 0.000 0.954 43 K CA -2.362 53.922 56.287 -0.005 0.000 0.824 43 K CB 1.440 33.926 32.500 -0.023 0.000 1.167 43 K HN -0.062 nan 8.250 nan 0.000 0.431 44 P HA 0.121 nan 4.420 nan 0.000 0.268 44 P C -0.976 176.317 177.300 -0.011 0.000 1.205 44 P CA 0.010 63.111 63.100 0.002 0.000 0.771 44 P CB 0.745 32.457 31.700 0.019 0.000 0.858 45 A N 2.928 125.735 122.820 -0.021 0.000 3.165 45 A HA 0.496 4.816 4.320 0.000 0.000 0.212 45 A C 0.657 178.217 177.584 -0.041 0.000 0.935 45 A CA -0.213 51.805 52.037 -0.031 0.000 1.100 45 A CB -0.434 18.549 19.000 -0.027 0.000 1.260 45 A HN 0.574 nan 8.150 nan 0.000 0.532 46 G N 0.276 109.048 108.800 -0.047 0.000 2.484 46 G HA2 0.416 4.377 3.960 0.000 0.000 0.235 46 G HA3 0.416 4.377 3.960 0.000 0.000 0.235 46 G C -0.148 174.709 174.900 -0.072 0.000 1.282 46 G CA 0.181 45.248 45.100 -0.055 0.000 0.857 46 G HN 0.593 nan 8.290 nan 0.000 0.571 47 E N -0.068 120.095 120.200 -0.062 0.000 2.336 47 E HA 0.515 4.865 4.350 0.000 0.000 0.267 47 E C -0.827 175.735 176.600 -0.063 0.000 0.906 47 E CA -0.784 55.578 56.400 -0.064 0.000 0.781 47 E CB 2.583 32.258 29.700 -0.042 0.000 1.261 47 E HN 0.335 nan 8.360 nan 0.000 0.436 48 I N 2.465 122.997 120.570 -0.063 0.000 2.389 48 I HA 0.328 4.498 4.170 0.000 0.000 0.288 48 I C -1.136 174.978 176.117 -0.005 0.000 0.999 48 I CA -0.688 60.583 61.300 -0.049 0.000 1.129 48 I CB 0.774 38.728 38.000 -0.077 0.000 1.288 48 I HN 0.189 nan 8.210 nan 0.000 0.444 49 L N 5.940 127.169 121.223 0.009 0.000 2.333 49 L HA 0.606 4.947 4.340 0.000 0.000 0.263 49 L C -0.188 176.689 176.870 0.012 0.000 1.014 49 L CA -0.586 54.263 54.840 0.015 0.000 0.820 49 L CB 1.674 43.720 42.059 -0.021 0.000 1.352 49 L HN 0.484 nan 8.230 nan 0.000 0.421 50 R N 1.525 121.989 120.500 -0.061 0.000 2.460 50 R HA 0.718 5.058 4.340 0.000 0.000 0.303 50 R C -1.375 174.806 176.300 -0.197 0.000 0.968 50 R CA -0.614 55.295 56.100 -0.318 0.000 0.889 50 R CB 1.006 31.097 30.300 -0.348 0.000 1.123 50 R HN 0.483 nan 8.270 nan 0.000 0.455 51 I N 3.272 123.726 120.570 -0.193 0.000 2.433 51 I HA 0.169 4.339 4.170 0.000 0.000 0.292 51 I C -0.254 175.867 176.117 0.007 0.000 1.001 51 I CA -0.730 60.560 61.300 -0.017 0.000 1.119 51 I CB 1.543 39.635 38.000 0.152 0.000 1.289 51 I HN 0.676 nan 8.210 nan 0.000 0.438 52 D N 6.525 126.931 120.400 0.010 0.000 2.336 52 D HA 0.155 4.795 4.640 0.000 0.000 0.249 52 D C 1.072 177.399 176.300 0.045 0.000 1.213 52 D CA -0.222 53.789 54.000 0.017 0.000 0.870 52 D CB 1.218 42.024 40.800 0.010 0.000 1.076 52 D HN 0.446 nan 8.370 nan 0.000 0.483 53 L N 3.709 124.965 121.223 0.055 0.000 2.191 53 L HA -0.170 4.170 4.340 0.000 0.000 0.212 53 L C 2.318 179.230 176.870 0.069 0.000 1.103 53 L CA 0.941 55.824 54.840 0.071 0.000 0.769 53 L CB -0.129 41.977 42.059 0.079 0.000 0.908 53 L HN 0.345 nan 8.230 nan 0.000 0.438 54 K N -0.362 120.069 120.400 0.052 0.000 2.057 54 K HA -0.108 4.212 4.320 0.000 0.000 0.206 54 K C 2.011 178.630 176.600 0.031 0.000 1.050 54 K CA 1.921 58.233 56.287 0.041 0.000 0.935 54 K CB -0.181 32.339 32.500 0.033 0.000 0.715 54 K HN 0.413 nan 8.250 nan 0.000 0.439 55 T N -4.170 110.400 114.554 0.026 0.000 2.990 55 T HA 0.238 4.588 4.350 0.000 0.000 0.249 55 T C 1.424 176.132 174.700 0.014 0.000 1.039 55 T CA 0.400 62.510 62.100 0.016 0.000 1.036 55 T CB 0.831 69.706 68.868 0.012 0.000 0.994 55 T HN 0.316 nan 8.240 nan 0.000 0.489 56 G N 1.724 110.539 108.800 0.025 0.000 2.157 56 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 56 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 56 G C -0.040 174.870 174.900 0.017 0.000 0.979 56 G CA 0.258 45.374 45.100 0.026 0.000 0.650 56 G HN 0.841 nan 8.290 nan 0.000 0.529 57 K N 0.945 121.352 120.400 0.011 0.000 2.401 57 K HA 0.390 4.710 4.320 0.000 0.000 0.278 57 K C 0.358 176.959 176.600 0.001 0.000 1.018 57 K CA 0.091 56.380 56.287 0.004 0.000 0.981 57 K CB 0.204 32.706 32.500 0.002 0.000 0.933 57 K HN 0.273 nan 8.250 nan 0.000 0.477 58 K N 2.251 122.649 120.400 -0.003 0.000 2.159 58 K HA 0.258 4.578 4.320 0.000 0.000 0.266 58 K C -0.959 175.634 176.600 -0.012 0.000 0.975 58 K CA -0.653 55.629 56.287 -0.010 0.000 0.865 58 K CB 2.020 34.516 32.500 -0.007 0.000 1.087 58 K HN 0.445 nan 8.250 nan 0.000 0.446 59 T N 1.558 116.100 114.554 -0.019 0.000 2.847 59 T HA 0.191 4.541 4.350 0.000 0.000 0.291 59 T C -0.432 174.266 174.700 -0.003 0.000 0.998 59 T CA -0.696 61.397 62.100 -0.010 0.000 0.967 59 T CB 1.163 70.024 68.868 -0.012 0.000 0.954 59 T HN 0.177 nan 8.240 nan 0.000 0.441 60 V N 5.776 125.690 119.914 0.001 0.000 2.470 60 V HA 0.165 4.285 4.120 0.000 0.000 0.276 60 V C 1.537 177.640 176.094 0.015 0.000 1.040 60 V CA 0.065 62.367 62.300 0.002 0.000 1.008 60 V CB 0.008 31.828 31.823 -0.005 0.000 0.990 60 V HN 0.913 nan 8.190 nan 0.000 0.477 61 I N 1.546 122.132 120.570 0.028 0.000 3.854 61 I HA 0.408 4.578 4.170 0.000 0.000 0.312 61 I C 0.616 176.743 176.117 0.017 0.000 1.273 61 I CA 0.324 61.650 61.300 0.042 0.000 1.298 61 I CB 0.602 38.659 38.000 0.096 0.000 1.071 61 I HN 0.605 nan 8.210 nan 0.000 0.428 62 C N 1.358 120.650 119.300 -0.013 0.000 3.199 62 C HA 0.415 4.875 4.460 0.000 0.000 0.392 62 C C -1.363 173.572 174.990 -0.091 0.000 1.050 62 C CA -0.712 58.279 59.018 -0.045 0.000 1.222 62 C CB 1.761 29.460 27.740 -0.068 0.000 1.595 62 C HN 0.386 nan 8.230 nan 0.000 0.560 63 K N 5.120 125.460 120.400 -0.100 0.000 2.624 63 K HA 0.319 4.639 4.320 0.000 0.000 0.200 63 K C -2.479 174.007 176.600 -0.190 0.000 1.036 63 K CA -1.023 55.193 56.287 -0.117 0.000 1.029 63 K CB 1.298 33.762 32.500 -0.060 0.000 1.317 63 K HN 0.598 nan 8.250 nan 0.000 0.555 64 P HA -0.036 nan 4.420 nan 0.000 0.268 64 P C -0.907 176.195 177.300 -0.330 0.000 1.204 64 P CA 0.224 62.878 63.100 -0.742 0.000 0.768 64 P CB 0.756 31.751 31.700 -1.174 0.000 0.842 65 E N 0.939 121.078 120.200 -0.102 0.000 2.375 65 E HA 0.526 4.876 4.350 0.000 0.000 0.280 65 E C -1.853 174.887 176.600 0.234 0.000 0.972 65 E CA -1.121 55.322 56.400 0.070 0.000 0.782 65 E CB 1.624 31.354 29.700 0.049 0.000 1.229 65 E HN 0.076 nan 8.360 nan 0.000 0.439 66 V N 2.920 122.961 119.914 0.210 0.000 2.525 66 V HA 0.339 4.460 4.120 0.000 0.000 0.299 66 V C 0.128 176.361 176.094 0.231 0.000 1.034 66 V CA -0.931 61.491 62.300 0.203 0.000 0.863 66 V CB 1.214 33.136 31.823 0.166 0.000 0.999 66 V HN 0.935 nan 8.190 nan 0.000 0.423 67 N N 3.778 122.578 118.700 0.167 0.000 2.725 67 N HA -0.223 4.518 4.740 0.000 0.000 0.249 67 N C 1.177 176.758 175.510 0.118 0.000 1.103 67 N CA 1.477 54.630 53.050 0.171 0.000 0.707 67 N CB -0.780 37.857 38.487 0.250 0.000 1.043 67 N HN 1.574 nan 8.380 nan 0.000 0.553 68 G N -1.662 107.166 108.800 0.047 0.000 2.176 68 G HA2 -0.359 3.601 3.960 0.000 0.000 0.253 68 G HA3 -0.359 3.601 3.960 0.000 0.000 0.253 68 G C -0.176 174.620 174.900 -0.173 0.000 0.979 68 G CA 0.461 45.507 45.100 -0.090 0.000 0.641 68 G HN 0.468 nan 8.290 nan 0.000 0.530 69 Y N 1.632 121.936 120.300 0.006 0.000 2.383 69 Y HA 0.506 5.056 4.550 0.000 0.000 0.344 69 Y C 1.388 177.280 175.900 -0.013 0.000 0.986 69 Y CA 0.001 58.099 58.100 -0.003 0.000 1.175 69 Y CB 1.233 39.692 38.460 -0.001 0.000 1.152 69 Y HN 0.287 nan 8.280 nan 0.000 0.511 70 G N 1.927 110.773 108.800 0.077 0.000 2.491 70 G HA2 0.395 4.355 3.960 0.000 0.000 0.242 70 G HA3 0.395 4.355 3.960 0.000 0.000 0.242 70 G C 0.397 175.306 174.900 0.015 0.000 1.266 70 G CA -0.204 44.908 45.100 0.020 0.000 0.844 70 G HN 0.841 nan 8.290 nan 0.000 0.571 71 G N -0.679 108.089 108.800 -0.053 0.000 2.562 71 G HA2 0.494 4.454 3.960 0.000 0.000 0.275 71 G HA3 0.494 4.454 3.960 0.000 0.000 0.275 71 G C -0.144 174.719 174.900 -0.063 0.000 1.196 71 G CA -0.746 44.307 45.100 -0.077 0.000 0.908 71 G HN 0.606 nan 8.290 nan 0.000 0.524 72 I N 2.104 122.640 120.570 -0.056 0.000 2.862 72 I HA 0.199 4.369 4.170 0.000 0.000 0.285 72 I C -2.239 173.850 176.117 -0.047 0.000 1.339 72 I CA -1.606 59.671 61.300 -0.039 0.000 1.002 72 I CB 1.878 39.871 38.000 -0.012 0.000 1.618 72 I HN 0.242 nan 8.210 nan 0.000 0.593 73 P HA 0.052 nan 4.420 nan 0.000 0.267 73 P C 0.302 177.581 177.300 -0.036 0.000 1.209 73 P CA 0.314 63.370 63.100 -0.073 0.000 0.763 73 P CB 1.995 33.633 31.700 -0.103 0.000 0.816 74 A N 3.337 126.144 122.820 -0.022 0.000 2.242 74 A HA 0.538 4.859 4.320 0.000 0.000 0.205 74 A C 0.887 178.483 177.584 0.020 0.000 1.353 74 A CA 0.589 52.634 52.037 0.015 0.000 1.005 74 A CB 0.230 19.249 19.000 0.031 0.000 1.127 74 A HN 0.601 nan 8.150 nan 0.000 0.498 75 G N -1.238 107.559 108.800 -0.005 0.000 2.706 75 G HA2 0.507 4.467 3.960 0.000 0.000 0.297 75 G HA3 0.507 4.467 3.960 0.000 0.000 0.297 75 G C -1.151 173.737 174.900 -0.020 0.000 1.403 75 G CA -0.291 44.808 45.100 -0.001 0.000 0.954 75 G HN 0.352 nan 8.290 nan 0.000 0.500 76 C N 0.359 119.646 119.300 -0.022 0.000 2.994 76 C HA 0.887 5.347 4.460 0.000 0.000 0.304 76 C C -0.853 174.156 174.990 0.031 0.000 1.273 76 C CA -0.948 58.058 59.018 -0.020 0.000 1.537 76 C CB 2.099 29.789 27.740 -0.083 0.000 2.001 76 C HN 0.692 nan 8.230 nan 0.000 0.471 77 Q N 0.656 120.524 119.800 0.113 0.000 2.315 77 Q HA 0.360 4.700 4.340 0.000 0.000 0.273 77 Q C -0.718 175.515 176.000 0.389 0.000 1.053 77 Q CA -0.189 55.766 55.803 0.252 0.000 0.817 77 Q CB 2.024 30.858 28.738 0.159 0.000 1.326 77 Q HN 1.021 nan 8.270 nan 0.000 0.423 78 c N 1.822 120.668 118.600 0.409 0.000 2.539 78 c HA 0.445 5.015 4.570 0.000 0.000 0.392 78 c C 0.181 174.525 174.090 0.424 0.000 1.269 78 c CA -0.202 56.339 56.329 0.355 0.000 2.250 78 c CB 0.412 43.091 42.510 0.281 0.000 2.584 78 c HN 0.743 nan 8.230 nan 0.000 0.589 79 D N 2.655 123.263 120.400 0.347 0.000 2.280 79 D HA 0.197 4.837 4.640 0.000 0.000 0.243 79 D C 1.096 177.398 176.300 0.004 0.000 1.129 79 D CA -0.118 54.024 54.000 0.237 0.000 0.848 79 D CB 0.768 41.818 40.800 0.416 0.000 1.107 79 D HN 0.773 nan 8.370 nan 0.000 0.471 80 R N 2.781 123.096 120.500 -0.309 0.000 2.148 80 R HA -0.082 4.258 4.340 0.000 0.000 0.227 80 R C -0.108 176.047 176.300 -0.242 0.000 1.103 80 R CA 1.048 56.877 56.100 -0.450 0.000 0.983 80 R CB 0.319 29.977 30.300 -1.069 0.000 0.874 80 R HN 0.400 nan 8.270 nan 0.000 0.451 81 D N -0.585 119.730 120.400 -0.142 0.000 2.363 81 D HA 0.245 4.885 4.640 0.000 0.000 0.214 81 D C -0.414 175.905 176.300 0.032 0.000 1.093 81 D CA 0.372 54.342 54.000 -0.049 0.000 0.837 81 D CB 1.280 42.059 40.800 -0.035 0.000 0.948 81 D HN 0.286 nan 8.370 nan 0.000 0.507 82 A N 0.336 123.190 122.820 0.057 0.000 2.586 82 A HA 0.309 4.629 4.320 0.000 0.000 0.291 82 A C -1.247 176.385 177.584 0.081 0.000 1.062 82 A CA -0.768 51.314 52.037 0.076 0.000 0.666 82 A CB 0.959 20.018 19.000 0.098 0.000 1.281 82 A HN -0.052 nan 8.150 nan 0.000 0.421 83 N N 1.452 120.192 118.700 0.066 0.000 3.034 83 N HA 0.227 4.967 4.740 0.000 0.000 0.265 83 N C -0.799 174.730 175.510 0.031 0.000 1.166 83 N CA 0.196 53.281 53.050 0.059 0.000 1.081 83 N CB 0.107 38.633 38.487 0.065 0.000 1.378 83 N HN 0.689 nan 8.380 nan 0.000 0.520 84 Q N 1.568 121.391 119.800 0.038 0.000 2.377 84 Q HA 0.463 4.804 4.340 0.000 0.000 0.279 84 Q C -1.405 174.603 176.000 0.014 0.000 1.049 84 Q CA -0.881 54.911 55.803 -0.018 0.000 0.825 84 Q CB 1.624 30.340 28.738 -0.036 0.000 1.401 84 Q HN 0.161 nan 8.270 nan 0.000 0.404 85 L N 1.689 122.859 121.223 -0.088 0.000 2.325 85 L HA 0.559 4.899 4.340 0.000 0.000 0.278 85 L C -0.959 175.879 176.870 -0.052 0.000 1.023 85 L CA -0.875 53.950 54.840 -0.024 0.000 0.811 85 L CB 1.017 42.962 42.059 -0.189 0.000 1.249 85 L HN 0.596 nan 8.230 nan 0.000 0.431 86 F N 2.176 122.146 119.950 0.034 0.000 2.391 86 F HA 0.415 4.942 4.527 0.000 0.000 0.359 86 F C 0.062 175.815 175.800 -0.078 0.000 1.122 86 F CA -0.462 57.529 58.000 -0.016 0.000 1.120 86 F CB 1.505 40.499 39.000 -0.011 0.000 1.142 86 F HN -0.018 nan 8.300 nan 0.000 0.483 87 V N 3.537 123.434 119.914 -0.028 0.000 2.448 87 V HA 0.666 4.786 4.120 0.000 0.000 0.295 87 V C -0.082 175.973 176.094 -0.065 0.000 1.025 87 V CA -1.176 61.091 62.300 -0.054 0.000 0.859 87 V CB 1.552 33.315 31.823 -0.099 0.000 0.988 87 V HN 0.822 nan 8.190 nan 0.000 0.431 88 A N 3.297 126.086 122.820 -0.052 0.000 2.302 88 A HA 0.503 4.823 4.320 0.000 0.000 0.295 88 A C -0.199 177.350 177.584 -0.058 0.000 1.235 88 A CA -0.176 51.827 52.037 -0.057 0.000 0.876 88 A CB 0.099 19.076 19.000 -0.039 0.000 1.133 88 A HN 0.805 nan 8.150 nan 0.000 0.533 89 D N 3.470 123.828 120.400 -0.069 0.000 2.408 89 D HA 0.267 4.907 4.640 0.000 0.000 0.243 89 D C 0.870 177.139 176.300 -0.050 0.000 1.075 89 D CA -0.510 53.450 54.000 -0.067 0.000 0.832 89 D CB 1.027 41.773 40.800 -0.090 0.000 1.162 89 D HN 0.405 nan 8.370 nan 0.000 0.515 90 M N 2.605 122.186 119.600 -0.033 0.000 2.446 90 M HA -0.090 4.391 4.480 0.000 0.000 0.263 90 M C 1.359 177.650 176.300 -0.016 0.000 1.066 90 M CA 1.101 56.389 55.300 -0.019 0.000 1.087 90 M CB -0.206 32.397 32.600 0.005 0.000 1.406 90 M HN 0.310 nan 8.290 nan 0.000 0.459 91 R N -0.783 119.702 120.500 -0.024 0.000 2.287 91 R HA 0.304 4.645 4.340 0.000 0.000 0.197 91 R C 1.770 178.044 176.300 -0.043 0.000 0.900 91 R CA 0.480 56.565 56.100 -0.024 0.000 1.052 91 R CB 0.142 30.442 30.300 -0.001 0.000 1.117 91 R HN 0.363 nan 8.270 nan 0.000 0.568 92 L N -0.540 120.655 121.223 -0.047 0.000 2.664 92 L HA 0.308 4.648 4.340 0.000 0.000 0.233 92 L C 1.004 177.836 176.870 -0.062 0.000 1.113 92 L CA 0.334 55.148 54.840 -0.044 0.000 0.896 92 L CB 0.253 42.296 42.059 -0.026 0.000 1.163 92 L HN 0.274 nan 8.230 nan 0.000 0.497 93 G N 1.232 109.986 108.800 -0.077 0.000 2.488 93 G HA2 -0.278 3.682 3.960 0.000 0.000 0.237 93 G HA3 -0.278 3.682 3.960 0.000 0.000 0.237 93 G C -0.890 173.933 174.900 -0.129 0.000 1.209 93 G CA -0.276 44.756 45.100 -0.113 0.000 0.929 93 G HN -0.006 nan 8.290 nan 0.000 0.578 94 L N 1.175 122.288 121.223 -0.183 0.000 2.265 94 L HA 0.763 5.103 4.340 0.000 0.000 0.288 94 L C 0.161 176.925 176.870 -0.178 0.000 1.058 94 L CA -0.370 54.356 54.840 -0.189 0.000 0.809 94 L CB 0.560 42.456 42.059 -0.272 0.000 1.179 94 L HN 0.553 nan 8.230 nan 0.000 0.429 95 L N 5.326 126.464 121.223 -0.141 0.000 2.330 95 L HA 0.657 4.997 4.340 0.000 0.000 0.271 95 L C -0.778 175.950 176.870 -0.237 0.000 1.013 95 L CA -1.133 53.641 54.840 -0.110 0.000 0.816 95 L CB 2.046 44.090 42.059 -0.025 0.000 1.287 95 L HN 0.213 nan 8.230 nan 0.000 0.435 96 V N 2.649 122.405 119.914 -0.264 0.000 2.378 96 V HA 0.362 4.482 4.120 0.000 0.000 0.288 96 V C -0.265 175.704 176.094 -0.207 0.000 1.016 96 V CA -0.534 61.486 62.300 -0.466 0.000 0.840 96 V CB 1.989 33.477 31.823 -0.559 0.000 0.994 96 V HN 0.416 nan 8.190 nan 0.000 0.431 97 V N 5.338 125.138 119.914 -0.189 0.000 2.384 97 V HA 0.413 4.533 4.120 0.000 0.000 0.287 97 V C -0.115 175.922 176.094 -0.094 0.000 1.020 97 V CA -0.830 61.422 62.300 -0.080 0.000 0.850 97 V CB 1.719 33.485 31.823 -0.095 0.000 0.987 97 V HN 0.762 nan 8.190 nan 0.000 0.436 98 Q N 2.151 121.924 119.800 -0.045 0.000 2.314 98 Q HA 0.175 4.515 4.340 0.000 0.000 0.258 98 Q C 1.454 177.438 176.000 -0.026 0.000 0.954 98 Q CA 0.131 55.914 55.803 -0.034 0.000 0.890 98 Q CB 1.221 29.952 28.738 -0.013 0.000 1.210 98 Q HN 0.978 nan 8.270 nan 0.000 0.410 99 T N -2.073 112.466 114.554 -0.025 0.000 3.077 99 T HA -0.140 4.210 4.350 0.000 0.000 0.269 99 T C 0.759 175.496 174.700 0.063 0.000 1.146 99 T CA 1.268 63.376 62.100 0.012 0.000 1.091 99 T CB -0.004 68.903 68.868 0.064 0.000 0.892 99 T HN 0.633 nan 8.240 nan 0.000 0.533 100 D N 0.840 121.265 120.400 0.042 0.000 2.349 100 D HA 0.177 4.817 4.640 0.000 0.000 0.215 100 D C 1.451 177.775 176.300 0.040 0.000 1.016 100 D CA 0.610 54.636 54.000 0.044 0.000 0.870 100 D CB -0.344 40.476 40.800 0.034 0.000 0.917 100 D HN 0.613 nan 8.370 nan 0.000 0.524 101 G N 0.597 109.420 108.800 0.039 0.000 2.157 101 G HA2 -0.127 3.834 3.960 0.000 0.000 0.118 101 G HA3 -0.127 3.834 3.960 0.000 0.000 0.118 101 G C 0.124 175.063 174.900 0.064 0.000 1.032 101 G CA 0.010 45.137 45.100 0.046 0.000 0.697 101 G HN 0.704 nan 8.290 nan 0.000 0.495 102 T N -1.539 113.056 114.554 0.069 0.000 2.896 102 T HA 0.885 5.235 4.350 0.000 0.000 0.297 102 T C -0.621 174.166 174.700 0.145 0.000 1.108 102 T CA -0.429 61.725 62.100 0.089 0.000 1.004 102 T CB 2.859 71.732 68.868 0.008 0.000 1.159 102 T HN 1.651 nan 8.240 nan 0.000 0.499 103 F N -1.104 118.803 119.950 -0.071 0.000 2.662 103 F HA 0.899 5.426 4.527 0.000 0.000 0.312 103 F C -1.086 174.655 175.800 -0.098 0.000 1.113 103 F CA -1.143 56.798 58.000 -0.099 0.000 0.951 103 F CB 1.722 40.662 39.000 -0.100 0.000 1.344 103 F HN 0.949 nan 8.300 nan 0.000 0.462 104 E N 0.988 121.027 120.200 -0.269 0.000 2.356 104 E HA 0.224 4.574 4.350 0.000 0.000 0.275 104 E C -1.809 174.701 176.600 -0.150 0.000 0.904 104 E CA -0.746 55.440 56.400 -0.357 0.000 0.757 104 E CB 2.240 31.798 29.700 -0.236 0.000 1.232 104 E HN 0.855 nan 8.360 nan 0.000 0.442 105 E N 5.405 125.510 120.200 -0.159 0.000 2.194 105 E HA 0.076 4.426 4.350 0.000 0.000 0.284 105 E C 0.875 177.388 176.600 -0.144 0.000 1.035 105 E CA -0.449 55.900 56.400 -0.084 0.000 0.836 105 E CB 0.629 30.291 29.700 -0.063 0.000 1.070 105 E HN 0.552 nan 8.360 nan 0.000 0.401 106 I N 3.028 123.477 120.570 -0.200 0.000 2.226 106 I HA -0.114 4.056 4.170 0.000 0.000 0.245 106 I C 0.918 176.916 176.117 -0.197 0.000 1.100 106 I CA 1.279 62.416 61.300 -0.272 0.000 1.374 106 I CB -0.778 36.908 38.000 -0.523 0.000 1.057 106 I HN 0.535 nan 8.210 nan 0.000 0.413 107 A N -0.230 122.479 122.820 -0.184 0.000 2.517 107 A HA 0.437 4.757 4.320 0.000 0.000 0.297 107 A C 0.512 178.029 177.584 -0.113 0.000 1.050 107 A CA -0.608 51.355 52.037 -0.123 0.000 0.694 107 A CB 1.216 20.147 19.000 -0.115 0.000 1.277 107 A HN 0.088 nan 8.150 nan 0.000 0.400 108 K N 0.327 120.680 120.400 -0.077 0.000 2.393 108 K HA 0.181 4.501 4.320 0.000 0.000 0.193 108 K C -0.182 176.383 176.600 -0.058 0.000 1.026 108 K CA 0.802 57.048 56.287 -0.068 0.000 1.064 108 K CB 0.243 32.712 32.500 -0.052 0.000 0.833 108 K HN 0.590 nan 8.250 nan 0.000 0.521 109 K N 1.080 121.449 120.400 -0.052 0.000 2.568 109 K HA 0.064 4.384 4.320 0.000 0.000 0.273 109 K C -1.637 174.951 176.600 -0.020 0.000 0.951 109 K CA -0.781 55.489 56.287 -0.029 0.000 0.854 109 K CB 1.843 34.334 32.500 -0.014 0.000 1.424 109 K HN -0.036 nan 8.250 nan 0.000 0.427 110 D N -0.415 119.993 120.400 0.014 0.000 2.451 110 D HA 0.030 4.670 4.640 0.000 0.000 0.259 110 D C 0.992 177.318 176.300 0.044 0.000 1.201 110 D CA -0.372 53.657 54.000 0.047 0.000 1.028 110 D CB 0.521 41.416 40.800 0.158 0.000 1.095 110 D HN 0.392 nan 8.370 nan 0.000 0.539 111 S N -1.256 114.475 115.700 0.052 0.000 2.465 111 S HA -0.224 4.246 4.470 0.000 0.000 0.241 111 S C 1.063 175.678 174.600 0.025 0.000 1.000 111 S CA 0.973 59.192 58.200 0.032 0.000 0.964 111 S CB -0.633 62.581 63.200 0.025 0.000 0.763 111 S HN 0.609 nan 8.310 nan 0.000 0.512 112 E N 0.453 120.673 120.200 0.033 0.000 2.463 112 E HA 0.313 4.663 4.350 0.000 0.000 0.193 112 E C 1.099 177.710 176.600 0.018 0.000 1.041 112 E CA 0.128 56.542 56.400 0.023 0.000 0.879 112 E CB 0.103 29.818 29.700 0.024 0.000 0.997 112 E HN 0.687 nan 8.360 nan 0.000 0.478 113 G N 2.267 111.078 108.800 0.018 0.000 2.159 113 G HA2 -0.325 3.635 3.960 0.000 0.000 0.256 113 G HA3 -0.325 3.635 3.960 0.000 0.000 0.256 113 G C 0.213 175.118 174.900 0.010 0.000 0.977 113 G CA -0.002 45.104 45.100 0.010 0.000 0.652 113 G HN 0.169 nan 8.290 nan 0.000 0.531 114 R N -0.016 120.497 120.500 0.023 0.000 2.490 114 R HA 0.569 4.909 4.340 0.000 0.000 0.278 114 R C 0.740 177.053 176.300 0.022 0.000 1.069 114 R CA -0.784 55.330 56.100 0.023 0.000 1.080 114 R CB 0.529 30.852 30.300 0.040 0.000 1.030 114 R HN 0.197 nan 8.270 nan 0.000 0.491 115 R N 1.335 121.838 120.500 0.005 0.000 2.734 115 R HA -0.007 4.333 4.340 0.000 0.000 0.266 115 R C 0.239 176.548 176.300 0.014 0.000 1.044 115 R CA 0.009 56.104 56.100 -0.009 0.000 1.128 115 R CB 0.171 30.454 30.300 -0.027 0.000 1.010 115 R HN 0.412 nan 8.270 nan 0.000 0.461 116 M N 1.219 120.808 119.600 -0.019 0.000 2.226 116 M HA 0.084 4.564 4.480 0.000 0.000 0.324 116 M C -0.347 175.970 176.300 0.029 0.000 1.112 116 M CA 0.847 56.133 55.300 -0.024 0.000 1.176 116 M CB 0.834 33.352 32.600 -0.136 0.000 1.430 116 M HN 0.404 nan 8.290 nan 0.000 0.462 117 Q N 0.786 120.659 119.800 0.122 0.000 2.257 117 Q HA 0.588 4.928 4.340 0.000 0.000 0.262 117 Q C -0.221 175.819 176.000 0.066 0.000 0.997 117 Q CA -0.782 55.093 55.803 0.119 0.000 0.873 117 Q CB 1.547 30.408 28.738 0.205 0.000 1.312 117 Q HN 0.950 nan 8.270 nan 0.000 0.450 118 G N 0.495 109.313 108.800 0.030 0.000 2.380 118 G HA2 0.208 4.168 3.960 0.000 0.000 0.242 118 G HA3 0.208 4.168 3.960 0.000 0.000 0.242 118 G C -0.418 174.479 174.900 -0.005 0.000 1.298 118 G CA -0.237 44.860 45.100 -0.005 0.000 0.878 118 G HN 0.581 nan 8.290 nan 0.000 0.542 119 C N 2.090 121.373 119.300 -0.028 0.000 2.399 119 C HA 0.471 4.931 4.460 0.000 0.000 0.348 119 C C 1.456 176.416 174.990 -0.050 0.000 1.183 119 C CA -0.745 58.256 59.018 -0.029 0.000 2.023 119 C CB 1.899 29.618 27.740 -0.035 0.000 2.361 119 C HN 0.947 nan 8.230 nan 0.000 0.521 120 N N 0.097 118.762 118.700 -0.058 0.000 2.612 120 N HA 0.081 4.821 4.740 0.000 0.000 0.224 120 N C -0.496 175.006 175.510 -0.012 0.000 1.051 120 N CA 0.702 53.727 53.050 -0.042 0.000 0.889 120 N CB 0.524 38.964 38.487 -0.079 0.000 1.449 120 N HN 0.815 nan 8.380 nan 0.000 0.442 121 D N -0.635 119.754 120.400 -0.017 0.000 2.596 121 D HA 0.468 5.108 4.640 0.000 0.000 0.262 121 D C -1.124 175.171 176.300 -0.009 0.000 1.210 121 D CA -0.278 53.722 54.000 0.000 0.000 0.873 121 D CB 2.280 43.093 40.800 0.021 0.000 1.408 121 D HN 0.356 nan 8.370 nan 0.000 0.441 122 C N -0.155 119.143 119.300 -0.004 0.000 3.288 122 C HA 1.037 5.497 4.460 0.000 0.000 0.318 122 C C -1.296 173.691 174.990 -0.006 0.000 1.356 122 C CA -0.839 58.161 59.018 -0.029 0.000 1.359 122 C CB 0.807 28.483 27.740 -0.106 0.000 1.688 122 C HN 0.718 nan 8.230 nan 0.000 0.467 123 A N 0.916 123.735 122.820 -0.001 0.000 2.437 123 A HA 0.763 5.083 4.320 0.000 0.000 0.293 123 A C -1.341 176.307 177.584 0.106 0.000 1.038 123 A CA -0.167 51.922 52.037 0.086 0.000 0.708 123 A CB 0.618 19.694 19.000 0.127 0.000 1.251 123 A HN 0.788 nan 8.150 nan 0.000 0.409 124 F N 2.180 122.213 119.950 0.139 0.000 2.412 124 F HA 0.387 4.914 4.527 0.000 0.000 0.348 124 F C 0.875 176.757 175.800 0.138 0.000 1.102 124 F CA -0.193 57.820 58.000 0.022 0.000 1.196 124 F CB 1.288 40.222 39.000 -0.110 0.000 1.144 124 F HN 0.747 nan 8.300 nan 0.000 0.541 125 D N 1.236 121.870 120.400 0.389 0.000 2.432 125 D HA 0.079 4.719 4.640 0.000 0.000 0.258 125 D C 0.452 176.975 176.300 0.372 0.000 1.146 125 D CA -0.318 53.922 54.000 0.398 0.000 1.015 125 D CB 0.236 41.276 40.800 0.400 0.000 1.107 125 D HN 0.352 nan 8.370 nan 0.000 0.529 126 Y N -0.587 119.907 120.300 0.323 0.000 2.574 126 Y HA 0.001 4.551 4.550 0.000 0.000 0.294 126 Y C 1.494 177.460 175.900 0.110 0.000 1.142 126 Y CA 0.558 58.710 58.100 0.088 0.000 1.314 126 Y CB -0.636 37.693 38.460 -0.218 0.000 0.991 126 Y HN 0.531 nan 8.280 nan 0.000 0.555 127 E N -1.319 119.020 120.200 0.231 0.000 2.478 127 E HA 0.174 4.524 4.350 0.000 0.000 0.194 127 E C 1.651 178.228 176.600 -0.038 0.000 1.045 127 E CA 0.515 56.980 56.400 0.109 0.000 0.868 127 E CB 0.075 29.840 29.700 0.107 0.000 0.885 127 E HN 0.460 nan 8.360 nan 0.000 0.505 128 G N 1.708 110.337 108.800 -0.284 0.000 2.176 128 G HA2 -0.204 3.757 3.960 0.000 0.000 0.232 128 G HA3 -0.204 3.757 3.960 0.000 0.000 0.232 128 G C -0.029 174.699 174.900 -0.287 0.000 0.986 128 G CA -0.393 44.282 45.100 -0.708 0.000 0.643 128 G HN 0.137 nan 8.290 nan 0.000 0.522 129 N N 0.158 118.786 118.700 -0.121 0.000 2.514 129 N HA 0.460 5.200 4.740 0.000 0.000 0.277 129 N C -0.479 174.912 175.510 -0.199 0.000 1.126 129 N CA -0.167 52.758 53.050 -0.208 0.000 0.978 129 N CB 1.898 40.206 38.487 -0.299 0.000 1.106 129 N HN 0.258 nan 8.380 nan 0.000 0.461 130 L N 3.263 124.261 121.223 -0.375 0.000 2.265 130 L HA 0.422 4.762 4.340 0.000 0.000 0.289 130 L C -1.360 175.227 176.870 -0.472 0.000 1.033 130 L CA -0.623 53.925 54.840 -0.487 0.000 0.814 130 L CB 0.295 41.984 42.059 -0.615 0.000 1.203 130 L HN 0.424 nan 8.230 nan 0.000 0.423 131 W N 6.639 127.844 121.300 -0.160 0.000 2.361 131 W HA 0.640 5.301 4.660 0.000 0.000 0.309 131 W C -0.442 176.013 176.519 -0.106 0.000 1.122 131 W CA -0.269 57.010 57.345 -0.111 0.000 1.208 131 W CB 0.713 30.098 29.460 -0.126 0.000 1.246 131 W HN 0.279 nan 8.180 nan 0.000 0.490 132 I N 2.960 123.598 120.570 0.115 0.000 2.608 132 I HA 0.403 4.573 4.170 0.000 0.000 0.295 132 I C 0.240 176.399 176.117 0.071 0.000 1.049 132 I CA -1.091 60.252 61.300 0.072 0.000 1.063 132 I CB 2.180 40.220 38.000 0.066 0.000 1.248 132 I HN 0.324 nan 8.210 nan 0.000 0.424 133 T N 1.868 116.425 114.554 0.004 0.000 2.837 133 T HA 0.782 5.132 4.350 0.000 0.000 0.285 133 T C -0.252 174.424 174.700 -0.039 0.000 0.984 133 T CA -0.747 61.312 62.100 -0.068 0.000 1.049 133 T CB 1.710 70.501 68.868 -0.129 0.000 0.947 133 T HN 0.724 nan 8.240 nan 0.000 0.472 134 A N 4.592 127.376 122.820 -0.061 0.000 2.893 134 A HA 0.584 4.904 4.320 0.000 0.000 0.333 134 A C -1.849 175.656 177.584 -0.132 0.000 1.152 134 A CA -1.471 50.555 52.037 -0.018 0.000 0.782 134 A CB 0.907 20.032 19.000 0.208 0.000 1.108 134 A HN 0.680 nan 8.150 nan 0.000 0.469 135 P HA 0.070 nan 4.420 nan 0.000 0.231 135 P C 0.784 177.879 177.300 -0.341 0.000 1.168 135 P CA 0.956 63.711 63.100 -0.576 0.000 0.779 135 P CB 0.338 31.176 31.700 -1.437 0.000 0.844 136 A N 0.390 123.126 122.820 -0.141 0.000 2.272 136 A HA 0.580 4.901 4.320 0.000 0.000 0.275 136 A C 1.009 178.721 177.584 0.212 0.000 1.096 136 A CA -0.033 52.042 52.037 0.063 0.000 0.822 136 A CB -0.276 18.738 19.000 0.023 0.000 1.088 136 A HN 0.186 nan 8.150 nan 0.000 0.495 137 G N -0.889 108.033 108.800 0.203 0.000 2.494 137 G HA2 0.446 4.406 3.960 0.000 0.000 0.270 137 G HA3 0.446 4.406 3.960 0.000 0.000 0.270 137 G C -0.187 174.717 174.900 0.007 0.000 1.423 137 G CA -0.555 44.572 45.100 0.044 0.000 1.055 137 G HN 0.821 nan 8.290 nan 0.000 0.536 138 E N -0.730 119.439 120.200 -0.052 0.000 2.467 138 E HA 0.188 4.538 4.350 0.000 0.000 0.264 138 E C 0.841 177.411 176.600 -0.051 0.000 1.020 138 E CA -0.196 56.178 56.400 -0.043 0.000 0.945 138 E CB 0.849 30.508 29.700 -0.069 0.000 0.942 138 E HN 0.399 nan 8.360 nan 0.000 0.449 139 V N 0.260 120.140 119.914 -0.057 0.000 3.237 139 V HA 0.299 4.419 4.120 0.000 0.000 0.305 139 V C 0.560 176.571 176.094 -0.138 0.000 1.096 139 V CA -0.554 61.698 62.300 -0.080 0.000 1.130 139 V CB 0.510 32.284 31.823 -0.081 0.000 1.048 139 V HN 0.759 nan 8.190 nan 0.000 0.484 140 A N 3.357 126.066 122.820 -0.185 0.000 2.547 140 A HA 0.346 4.666 4.320 0.000 0.000 0.233 140 A C -0.551 176.788 177.584 -0.408 0.000 1.067 140 A CA -0.143 51.663 52.037 -0.386 0.000 0.763 140 A CB -0.650 18.072 19.000 -0.463 0.000 1.007 140 A HN 0.962 nan 8.150 nan 0.000 0.506 141 P HA 0.124 nan 4.420 nan 0.000 0.249 141 P C 0.427 177.512 177.300 -0.358 0.000 1.241 141 P CA 0.803 63.400 63.100 -0.839 0.000 0.781 141 P CB -0.357 30.996 31.700 -0.578 0.000 1.088 142 A N 0.793 123.474 122.820 -0.230 0.000 2.483 142 A HA 0.057 4.377 4.320 0.000 0.000 0.238 142 A C 0.322 177.855 177.584 -0.085 0.000 1.070 142 A CA -0.053 51.909 52.037 -0.124 0.000 0.770 142 A CB -0.216 18.722 19.000 -0.104 0.000 1.008 142 A HN 0.075 nan 8.150 nan 0.000 0.497 143 D N 1.180 121.554 120.400 -0.044 0.000 2.458 143 D HA 0.311 4.952 4.640 0.000 0.000 0.243 143 D C 0.709 177.003 176.300 -0.010 0.000 1.146 143 D CA 1.008 55.002 54.000 -0.010 0.000 0.877 143 D CB 0.818 41.616 40.800 -0.004 0.000 1.176 143 D HN 0.716 nan 8.370 nan 0.000 0.461 144 A N 2.818 125.649 122.820 0.017 0.000 2.540 144 A HA 0.347 4.667 4.320 0.000 0.000 0.239 144 A C 0.591 178.204 177.584 0.048 0.000 1.061 144 A CA 0.373 52.430 52.037 0.032 0.000 0.758 144 A CB 0.529 19.558 19.000 0.049 0.000 0.991 144 A HN 0.474 nan 8.150 nan 0.000 0.502 145 T N -0.040 114.560 114.554 0.078 0.000 2.885 145 T HA 0.626 4.976 4.350 0.000 0.000 0.322 145 T C -1.019 173.839 174.700 0.263 0.000 1.387 145 T CA 0.302 62.487 62.100 0.142 0.000 1.041 145 T CB 1.253 70.163 68.868 0.070 0.000 1.287 145 T HN 1.964 nan 8.240 nan 0.000 0.491 146 A N 1.379 124.414 122.820 0.357 0.000 2.435 146 A HA 0.707 5.027 4.320 0.000 0.000 0.304 146 A C 0.512 178.246 177.584 0.250 0.000 1.064 146 A CA -0.248 52.001 52.037 0.354 0.000 0.727 146 A CB 1.509 20.740 19.000 0.384 0.000 1.284 146 A HN 1.284 nan 8.150 nan 0.000 0.415 147 S N 1.156 116.746 115.700 -0.184 0.000 2.767 147 S HA 0.094 4.564 4.470 0.000 0.000 0.253 147 S C 0.999 175.557 174.600 -0.069 0.000 1.082 147 S CA 0.197 57.955 58.200 -0.738 0.000 1.148 147 S CB -0.477 62.020 63.200 -1.172 0.000 0.808 147 S HN 0.680 nan 8.310 nan 0.000 0.466 148 M N 0.893 120.587 119.600 0.157 0.000 2.319 148 M HA 0.093 4.574 4.480 0.000 0.000 0.265 148 M C 1.630 177.916 176.300 -0.024 0.000 1.068 148 M CA 1.718 57.040 55.300 0.036 0.000 1.118 148 M CB -0.332 32.177 32.600 -0.152 0.000 1.395 148 M HN 0.360 nan 8.290 nan 0.000 0.435 149 Q N -0.870 118.920 119.800 -0.017 0.000 2.481 149 Q HA 0.216 4.556 4.340 0.000 0.000 0.219 149 Q C 0.053 176.045 176.000 -0.014 0.000 0.920 149 Q CA 0.528 56.328 55.803 -0.005 0.000 0.915 149 Q CB 0.308 29.060 28.738 0.024 0.000 1.057 149 Q HN 0.266 nan 8.270 nan 0.000 0.581 150 E N 1.184 121.367 120.200 -0.028 0.000 2.318 150 E HA 0.194 4.544 4.350 0.000 0.000 0.265 150 E C -0.592 175.891 176.600 -0.195 0.000 1.069 150 E CA -0.203 56.190 56.400 -0.011 0.000 0.893 150 E CB 0.816 30.650 29.700 0.223 0.000 1.076 150 E HN 0.047 nan 8.360 nan 0.000 0.414 151 K N 2.160 122.515 120.400 -0.076 0.000 2.265 151 K HA 0.169 4.489 4.320 0.000 0.000 0.242 151 K C -0.147 176.431 176.600 -0.037 0.000 1.137 151 K CA -0.127 56.092 56.287 -0.114 0.000 1.082 151 K CB -0.273 32.184 32.500 -0.072 0.000 1.731 151 K HN 0.359 nan 8.250 nan 0.000 0.392 152 F N -2.043 117.906 119.950 -0.002 0.000 2.825 152 F HA 0.343 4.870 4.527 0.000 0.000 0.322 152 F C 0.566 176.353 175.800 -0.023 0.000 1.127 152 F CA -1.209 56.779 58.000 -0.020 0.000 1.164 152 F CB -0.157 38.833 39.000 -0.016 0.000 1.101 152 F HN 0.077 nan 8.300 nan 0.000 0.529 153 G N 1.107 109.839 108.800 -0.114 0.000 2.406 153 G HA2 0.447 4.407 3.960 0.000 0.000 0.251 153 G HA3 0.447 4.407 3.960 0.000 0.000 0.251 153 G C -0.472 174.452 174.900 0.040 0.000 1.271 153 G CA -0.048 45.014 45.100 -0.063 0.000 0.859 153 G HN 0.307 nan 8.290 nan 0.000 0.540 154 S N 0.195 115.873 115.700 -0.036 0.000 2.726 154 S HA 0.711 5.181 4.470 0.000 0.000 0.308 154 S C -0.556 173.918 174.600 -0.210 0.000 1.115 154 S CA -0.642 57.480 58.200 -0.129 0.000 0.965 154 S CB 1.476 64.481 63.200 -0.324 0.000 1.145 154 S HN 0.421 nan 8.310 nan 0.000 0.532 155 I N 1.578 121.985 120.570 -0.271 0.000 2.498 155 I HA 0.466 4.636 4.170 0.000 0.000 0.290 155 I C -1.323 174.631 176.117 -0.272 0.000 1.032 155 I CA -0.565 60.615 61.300 -0.200 0.000 1.073 155 I CB 1.161 39.095 38.000 -0.110 0.000 1.251 155 I HN 0.649 nan 8.210 nan 0.000 0.426 156 Y N 3.409 123.699 120.300 -0.017 0.000 2.598 156 Y HA 0.589 5.139 4.550 0.000 0.000 0.340 156 Y C 0.015 175.854 175.900 -0.102 0.000 1.038 156 Y CA -0.644 57.431 58.100 -0.042 0.000 1.100 156 Y CB 2.202 40.635 38.460 -0.045 0.000 1.281 156 Y HN 0.570 nan 8.280 nan 0.000 0.488 157 C N 2.915 122.205 119.300 -0.017 0.000 2.442 157 C HA 0.524 4.984 4.460 0.000 0.000 0.335 157 C C -1.322 173.522 174.990 -0.243 0.000 1.134 157 C CA -0.905 57.857 59.018 -0.426 0.000 1.344 157 C CB -1.286 25.924 27.740 -0.883 0.000 1.956 157 C HN 0.674 nan 8.230 nan 0.000 0.438 158 F N 6.925 126.657 119.950 -0.364 0.000 2.350 158 F HA 0.480 5.007 4.527 0.000 0.000 0.365 158 F C 0.929 176.569 175.800 -0.267 0.000 1.122 158 F CA -0.182 57.673 58.000 -0.242 0.000 1.139 158 F CB 0.890 39.786 39.000 -0.173 0.000 1.220 158 F HN 0.740 nan 8.300 nan 0.000 0.499 159 T N 0.889 115.033 114.554 -0.683 0.000 2.828 159 T HA 0.149 4.499 4.350 0.000 0.000 0.290 159 T C 1.509 175.818 174.700 -0.651 0.000 1.019 159 T CA 0.075 61.833 62.100 -0.570 0.000 1.031 159 T CB 1.056 69.697 68.868 -0.378 0.000 1.001 159 T HN 0.686 nan 8.240 nan 0.000 0.531 160 T N -1.325 113.004 114.554 -0.375 0.000 2.881 160 T HA -0.145 4.205 4.350 0.000 0.000 0.270 160 T C 1.086 175.643 174.700 -0.238 0.000 1.068 160 T CA 1.336 63.276 62.100 -0.267 0.000 1.131 160 T CB -0.799 67.979 68.868 -0.150 0.000 0.871 160 T HN 0.834 nan 8.240 nan 0.000 0.479 161 D N 0.773 121.030 120.400 -0.238 0.000 2.319 161 D HA 0.329 4.969 4.640 0.000 0.000 0.230 161 D C 1.448 177.635 176.300 -0.188 0.000 1.094 161 D CA 0.308 54.211 54.000 -0.163 0.000 0.856 161 D CB -0.768 39.965 40.800 -0.113 0.000 0.915 161 D HN 0.579 nan 8.370 nan 0.000 0.517 162 G N -0.090 108.486 108.800 -0.373 0.000 2.132 162 G HA2 -0.288 3.672 3.960 0.000 0.000 0.228 162 G HA3 -0.288 3.672 3.960 0.000 0.000 0.228 162 G C -0.229 174.571 174.900 -0.167 0.000 1.000 162 G CA -0.220 44.697 45.100 -0.305 0.000 0.693 162 G HN 0.464 nan 8.290 nan 0.000 0.515 163 Q N -0.815 118.822 119.800 -0.272 0.000 2.257 163 Q HA 0.677 5.017 4.340 0.000 0.000 0.255 163 Q C 0.031 176.024 176.000 -0.012 0.000 0.920 163 Q CA -0.723 55.025 55.803 -0.091 0.000 0.927 163 Q CB 1.612 30.289 28.738 -0.102 0.000 1.229 163 Q HN 0.248 nan 8.270 nan 0.000 0.433 164 M N 4.185 123.860 119.600 0.125 0.000 2.080 164 M HA 0.370 4.850 4.480 0.000 0.000 0.350 164 M C -1.762 174.598 176.300 0.101 0.000 1.143 164 M CA -0.092 55.303 55.300 0.159 0.000 1.064 164 M CB 0.151 32.798 32.600 0.079 0.000 1.429 164 M HN 0.534 nan 8.290 nan 0.000 0.418 165 I N 3.412 124.037 120.570 0.093 0.000 2.354 165 I HA 0.311 4.482 4.170 0.000 0.000 0.292 165 I C -0.044 176.183 176.117 0.183 0.000 0.989 165 I CA -0.692 60.666 61.300 0.097 0.000 1.188 165 I CB 1.729 39.727 38.000 -0.004 0.000 1.342 165 I HN 0.574 nan 8.210 nan 0.000 0.457 166 Q N 5.124 125.022 119.800 0.163 0.000 2.323 166 Q HA 0.160 4.500 4.340 0.000 0.000 0.257 166 Q C 0.716 176.682 176.000 -0.057 0.000 1.022 166 Q CA -0.365 55.413 55.803 -0.042 0.000 0.919 166 Q CB 1.220 29.881 28.738 -0.128 0.000 1.220 166 Q HN 0.772 nan 8.270 nan 0.000 0.427 167 V N 0.317 120.192 119.914 -0.067 0.000 3.235 167 V HA 0.254 4.374 4.120 0.000 0.000 0.259 167 V C 0.283 176.354 176.094 -0.040 0.000 1.133 167 V CA 0.627 62.908 62.300 -0.030 0.000 1.128 167 V CB 0.230 32.065 31.823 0.020 0.000 0.757 167 V HN 0.673 nan 8.190 nan 0.000 0.469 168 D N -2.339 118.027 120.400 -0.056 0.000 2.725 168 D HA 0.557 5.197 4.640 0.000 0.000 0.292 168 D C -0.816 175.477 176.300 -0.013 0.000 1.288 168 D CA 0.464 54.468 54.000 0.005 0.000 0.784 168 D CB 1.976 42.862 40.800 0.144 0.000 1.308 168 D HN 0.159 nan 8.370 nan 0.000 0.429 169 T N -0.881 113.654 114.554 -0.031 0.000 2.653 169 T HA 0.613 4.963 4.350 0.000 0.000 0.306 169 T C -1.124 173.465 174.700 -0.185 0.000 1.426 169 T CA 1.090 63.166 62.100 -0.040 0.000 1.008 169 T CB 0.357 69.190 68.868 -0.058 0.000 1.692 169 T HN 1.415 nan 8.240 nan 0.000 0.483 170 A N 0.166 122.911 122.820 -0.125 0.000 2.996 170 A HA -0.057 4.263 4.320 0.000 0.000 0.257 170 A C -0.292 177.091 177.584 -0.334 0.000 1.394 170 A CA 0.817 52.736 52.037 -0.196 0.000 0.820 170 A CB -2.711 16.148 19.000 -0.235 0.000 1.054 170 A HN 0.611 nan 8.150 nan 0.000 0.619 171 F N -0.325 119.513 119.950 -0.186 0.000 2.397 171 F HA 0.522 5.049 4.527 0.000 0.000 0.331 171 F C 1.031 176.721 175.800 -0.183 0.000 1.090 171 F CA 0.026 57.898 58.000 -0.213 0.000 1.065 171 F CB 1.273 40.140 39.000 -0.221 0.000 1.184 171 F HN 0.338 nan 8.300 nan 0.000 0.499 172 Q N 3.485 123.355 119.800 0.116 0.000 2.571 172 Q HA 0.219 4.559 4.340 0.000 0.000 0.222 172 Q C -1.032 175.057 176.000 0.149 0.000 1.167 172 Q CA -0.489 55.343 55.803 0.048 0.000 0.966 172 Q CB -0.212 28.563 28.738 0.061 0.000 1.274 172 Q HN 0.677 nan 8.270 nan 0.000 0.552 173 F N 3.285 123.165 119.950 -0.116 0.000 2.685 173 F HA -0.172 4.355 4.527 0.000 0.000 0.336 173 F C -2.253 173.500 175.800 -0.078 0.000 1.061 173 F CA -0.308 57.627 58.000 -0.107 0.000 1.118 173 F CB -0.219 38.715 39.000 -0.109 0.000 1.436 173 F HN 0.443 nan 8.300 nan 0.000 0.816 174 P HA 0.069 nan 4.420 nan 0.000 0.271 174 P C -0.223 176.969 177.300 -0.180 0.000 1.220 174 P CA 0.240 63.202 63.100 -0.229 0.000 0.768 174 P CB 1.509 32.957 31.700 -0.419 0.000 0.848 175 N N 2.344 121.012 118.700 -0.053 0.000 3.039 175 N HA 0.115 4.856 4.740 0.000 0.000 0.188 175 N C 0.708 176.214 175.510 -0.006 0.000 1.310 175 N CA 0.286 53.345 53.050 0.015 0.000 1.111 175 N CB -0.192 38.391 38.487 0.159 0.000 1.311 175 N HN 0.416 nan 8.380 nan 0.000 0.490 176 G N 1.095 109.908 108.800 0.022 0.000 2.594 176 G HA2 0.449 4.409 3.960 0.000 0.000 0.243 176 G HA3 0.449 4.409 3.960 0.000 0.000 0.243 176 G C -0.481 174.397 174.900 -0.036 0.000 1.229 176 G CA -0.076 45.031 45.100 0.012 0.000 0.843 176 G HN 0.460 nan 8.290 nan 0.000 0.578 177 I N -0.202 120.348 120.570 -0.033 0.000 2.842 177 I HA 0.654 4.825 4.170 0.000 0.000 0.297 177 I C -0.738 175.349 176.117 -0.050 0.000 1.380 177 I CA -0.748 60.515 61.300 -0.063 0.000 1.018 177 I CB 2.005 39.978 38.000 -0.045 0.000 1.311 177 I HN 0.880 nan 8.210 nan 0.000 0.439 178 A N 5.460 128.223 122.820 -0.096 0.000 2.606 178 A HA 0.815 5.135 4.320 0.000 0.000 0.293 178 A C -2.051 175.496 177.584 -0.061 0.000 1.082 178 A CA -0.534 51.478 52.037 -0.041 0.000 0.685 178 A CB 1.953 20.865 19.000 -0.147 0.000 1.284 178 A HN 0.418 nan 8.150 nan 0.000 0.408 179 V N 1.479 121.394 119.914 0.001 0.000 2.487 179 V HA 0.573 4.693 4.120 0.000 0.000 0.298 179 V C 0.192 176.043 176.094 -0.405 0.000 1.028 179 V CA -0.621 61.501 62.300 -0.296 0.000 0.860 179 V CB 1.601 33.180 31.823 -0.407 0.000 0.991 179 V HN 0.901 nan 8.190 nan 0.000 0.427 180 R N 3.833 123.924 120.500 -0.681 0.000 2.312 180 R HA 0.474 4.814 4.340 0.000 0.000 0.311 180 R C -0.935 174.850 176.300 -0.858 0.000 1.004 180 R CA -0.507 55.005 56.100 -0.980 0.000 0.902 180 R CB 0.753 30.452 30.300 -1.001 0.000 1.073 180 R HN 0.813 nan 8.270 nan 0.000 0.457 181 H N 3.672 122.516 119.070 -0.375 0.000 2.573 181 H HA 0.282 4.838 4.556 0.000 0.000 0.351 181 H C 0.367 175.822 175.328 0.212 0.000 1.163 181 H CA -0.812 55.203 56.048 -0.055 0.000 1.205 181 H CB 1.645 31.289 29.762 -0.197 0.000 1.605 181 H HN 0.353 nan 8.280 nan 0.000 0.525 182 M N 1.024 120.832 119.600 0.347 0.000 2.157 182 M HA -0.043 4.437 4.480 0.000 0.000 0.304 182 M C 1.451 177.812 176.300 0.101 0.000 1.171 182 M CA 0.021 55.359 55.300 0.062 0.000 1.157 182 M CB 0.019 32.557 32.600 -0.104 0.000 1.403 182 M HN 0.612 nan 8.290 nan 0.000 0.473 183 N N 1.048 119.768 118.700 0.033 0.000 2.205 183 N HA -0.189 4.551 4.740 0.000 0.000 0.186 183 N C 0.597 176.136 175.510 0.048 0.000 1.015 183 N CA 1.484 54.560 53.050 0.043 0.000 0.862 183 N CB -0.026 38.469 38.487 0.013 0.000 0.986 183 N HN 0.637 nan 8.380 nan 0.000 0.429 184 D N -1.956 118.466 120.400 0.037 0.000 2.349 184 D HA 0.143 4.783 4.640 0.000 0.000 0.224 184 D C 1.227 177.570 176.300 0.070 0.000 1.029 184 D CA 0.675 54.696 54.000 0.035 0.000 0.879 184 D CB -0.287 40.523 40.800 0.016 0.000 0.906 184 D HN 0.211 nan 8.370 nan 0.000 0.528 185 G N 0.238 109.122 108.800 0.141 0.000 2.194 185 G HA2 -0.324 3.636 3.960 0.000 0.000 0.236 185 G HA3 -0.324 3.636 3.960 0.000 0.000 0.236 185 G C 0.323 175.408 174.900 0.309 0.000 0.987 185 G CA -0.098 45.145 45.100 0.240 0.000 0.635 185 G HN 0.594 nan 8.290 nan 0.000 0.520 186 R N 1.512 122.149 120.500 0.227 0.000 2.442 186 R HA 0.439 4.779 4.340 0.000 0.000 0.291 186 R C -2.410 174.074 176.300 0.307 0.000 1.069 186 R CA -1.250 54.986 56.100 0.226 0.000 1.022 186 R CB 0.498 30.869 30.300 0.119 0.000 0.976 186 R HN 0.097 nan 8.270 nan 0.000 0.443 187 P HA 0.040 nan 4.420 nan 0.000 0.276 187 P C -1.214 176.113 177.300 0.045 0.000 1.230 187 P CA 0.240 63.340 63.100 -0.000 0.000 0.776 187 P CB 0.297 31.995 31.700 -0.002 0.000 0.888 188 Y N 0.626 120.770 120.300 -0.261 0.000 2.563 188 Y HA 0.420 4.970 4.550 0.000 0.000 0.273 188 Y C -0.188 175.586 175.900 -0.209 0.000 1.034 188 Y CA -0.280 57.715 58.100 -0.176 0.000 1.217 188 Y CB 0.595 38.992 38.460 -0.105 0.000 1.380 188 Y HN 0.254 nan 8.280 nan 0.000 0.568 189 Q N 1.817 121.178 119.800 -0.732 0.000 2.284 189 Q HA 0.485 4.825 4.340 0.000 0.000 0.269 189 Q C -2.393 173.253 176.000 -0.589 0.000 1.026 189 Q CA -1.075 54.344 55.803 -0.640 0.000 0.831 189 Q CB 2.686 30.932 28.738 -0.820 0.000 1.322 189 Q HN 0.402 nan 8.270 nan 0.000 0.419 190 L N 4.794 125.739 121.223 -0.463 0.000 2.307 190 L HA 0.566 4.906 4.340 0.000 0.000 0.284 190 L C -1.474 175.234 176.870 -0.269 0.000 1.023 190 L CA -0.423 54.137 54.840 -0.468 0.000 0.810 190 L CB 1.327 43.016 42.059 -0.616 0.000 1.231 190 L HN 0.575 nan 8.230 nan 0.000 0.423 191 I N 6.345 126.741 120.570 -0.290 0.000 2.406 191 I HA 0.446 4.617 4.170 0.000 0.000 0.290 191 I C -0.542 175.477 176.117 -0.164 0.000 0.999 191 I CA -0.612 60.519 61.300 -0.281 0.000 1.124 191 I CB 1.625 39.340 38.000 -0.474 0.000 1.289 191 I HN 0.251 nan 8.210 nan 0.000 0.441 192 V N 5.036 124.912 119.914 -0.063 0.000 2.540 192 V HA 0.658 4.778 4.120 0.000 0.000 0.302 192 V C 0.336 176.411 176.094 -0.031 0.000 1.035 192 V CA -0.820 61.421 62.300 -0.098 0.000 0.873 192 V CB 1.892 33.587 31.823 -0.214 0.000 0.992 192 V HN 0.859 nan 8.190 nan 0.000 0.428 193 A N 3.453 126.242 122.820 -0.051 0.000 2.320 193 A HA 0.587 4.907 4.320 0.000 0.000 0.287 193 A C 0.020 177.632 177.584 0.046 0.000 1.181 193 A CA -0.310 51.745 52.037 0.030 0.000 0.831 193 A CB 0.294 19.314 19.000 0.033 0.000 1.102 193 A HN 0.893 nan 8.150 nan 0.000 0.513 194 E N 3.783 124.091 120.200 0.179 0.000 2.035 194 E HA 0.292 4.642 4.350 0.000 0.000 0.271 194 E C 0.923 177.635 176.600 0.187 0.000 0.953 194 E CA -0.428 56.102 56.400 0.218 0.000 0.777 194 E CB 0.566 30.545 29.700 0.464 0.000 1.104 194 E HN 0.808 nan 8.360 nan 0.000 0.408 195 M N 6.555 126.253 119.600 0.164 0.000 2.399 195 M HA -0.104 4.376 4.480 0.000 0.000 0.263 195 M C -0.970 175.358 176.300 0.048 0.000 1.067 195 M CA 2.108 57.471 55.300 0.106 0.000 1.084 195 M CB -0.580 32.070 32.600 0.083 0.000 1.252 195 M HN 0.403 nan 8.290 nan 0.000 0.454 196 P HA -0.113 nan 4.420 nan 0.000 0.220 196 P C 1.052 178.363 177.300 0.017 0.000 1.148 196 P CA 2.180 65.267 63.100 -0.022 0.000 0.803 196 P CB -0.700 30.972 31.700 -0.046 0.000 0.782 197 T N -4.158 110.444 114.554 0.080 0.000 3.113 197 T HA 0.069 4.419 4.350 0.000 0.000 0.256 197 T C 0.820 175.571 174.700 0.085 0.000 1.131 197 T CA -0.019 62.141 62.100 0.100 0.000 1.074 197 T CB -0.721 68.257 68.868 0.183 0.000 0.944 197 T HN -0.080 nan 8.240 nan 0.000 0.516 198 K N 0.621 121.064 120.400 0.071 0.000 3.117 198 K HA -0.122 4.198 4.320 0.000 0.000 0.269 198 K C -0.579 176.064 176.600 0.073 0.000 1.098 198 K CA 0.850 57.179 56.287 0.070 0.000 0.785 198 K CB -1.981 30.548 32.500 0.049 0.000 1.242 198 K HN 0.625 nan 8.250 nan 0.000 0.491 199 K N 0.070 120.509 120.400 0.065 0.000 2.385 199 K HA 0.647 4.968 4.320 0.000 0.000 0.248 199 K C -0.016 176.569 176.600 -0.024 0.000 0.955 199 K CA -0.909 55.335 56.287 -0.072 0.000 0.816 199 K CB 1.794 34.193 32.500 -0.168 0.000 1.250 199 K HN -0.045 nan 8.250 nan 0.000 0.434 200 L N 1.803 122.925 121.223 -0.169 0.000 2.356 200 L HA 0.503 4.843 4.340 0.000 0.000 0.277 200 L C -1.263 175.565 176.870 -0.070 0.000 0.996 200 L CA -0.811 54.004 54.840 -0.041 0.000 0.822 200 L CB 0.975 42.988 42.059 -0.078 0.000 1.256 200 L HN 0.501 nan 8.230 nan 0.000 0.413 201 W N 1.517 122.795 121.300 -0.036 0.000 2.578 201 W HA 0.620 5.280 4.660 0.000 0.000 0.346 201 W C 0.184 176.631 176.519 -0.120 0.000 1.075 201 W CA -0.335 56.984 57.345 -0.044 0.000 1.233 201 W CB 2.051 31.524 29.460 0.020 0.000 1.358 201 W HN 0.447 nan 8.180 nan 0.000 0.574 202 S N 0.963 116.706 115.700 0.072 0.000 2.568 202 S HA 0.805 5.275 4.470 0.000 0.000 0.293 202 S C -1.612 172.912 174.600 -0.127 0.000 1.089 202 S CA -0.802 57.355 58.200 -0.072 0.000 0.945 202 S CB 1.651 64.752 63.200 -0.165 0.000 1.077 202 S HN 0.361 nan 8.310 nan 0.000 0.485 203 Y N -0.405 119.835 120.300 -0.099 0.000 2.553 203 Y HA 0.466 5.016 4.550 0.000 0.000 0.347 203 Y C -0.575 175.238 175.900 -0.144 0.000 1.019 203 Y CA -1.023 57.031 58.100 -0.077 0.000 1.032 203 Y CB 1.480 39.879 38.460 -0.101 0.000 1.284 203 Y HN 0.605 nan 8.280 nan 0.000 0.466 204 D N 2.500 122.958 120.400 0.097 0.000 2.277 204 D HA 0.325 4.965 4.640 0.000 0.000 0.249 204 D C -0.353 175.942 176.300 -0.008 0.000 1.134 204 D CA 0.054 54.072 54.000 0.030 0.000 0.863 204 D CB 1.460 42.304 40.800 0.072 0.000 1.143 204 D HN 0.395 nan 8.370 nan 0.000 0.458 205 I N 3.158 123.677 120.570 -0.086 0.000 2.337 205 I HA 0.035 4.205 4.170 0.000 0.000 0.291 205 I C 1.522 177.647 176.117 0.015 0.000 1.046 205 I CA -0.289 60.947 61.300 -0.107 0.000 1.324 205 I CB 0.932 38.789 38.000 -0.237 0.000 1.409 205 I HN 0.014 nan 8.210 nan 0.000 0.494 206 K N 4.439 124.869 120.400 0.050 0.000 2.354 206 K HA 0.377 4.697 4.320 0.000 0.000 0.194 206 K C 0.550 177.197 176.600 0.079 0.000 1.038 206 K CA 0.009 56.335 56.287 0.065 0.000 1.052 206 K CB 1.075 33.612 32.500 0.061 0.000 0.861 206 K HN 0.886 nan 8.250 nan 0.000 0.535 207 G N 1.108 109.975 108.800 0.112 0.000 2.315 207 G HA2 0.148 4.108 3.960 0.000 0.000 0.294 207 G HA3 0.148 4.108 3.960 0.000 0.000 0.294 207 G C -3.182 171.822 174.900 0.174 0.000 1.300 207 G CA -1.022 44.149 45.100 0.118 0.000 0.843 207 G HN -0.296 nan 8.290 nan 0.000 0.527 208 P HA 0.355 nan 4.420 nan 0.000 0.260 208 P C 0.719 178.016 177.300 -0.004 0.000 1.185 208 P CA 1.775 64.893 63.100 0.029 0.000 0.763 208 P CB 1.040 32.712 31.700 -0.048 0.000 0.776 209 A N 2.888 125.648 122.820 -0.100 0.000 2.829 209 A HA -0.276 4.044 4.320 0.000 0.000 0.267 209 A C 0.173 177.833 177.584 0.127 0.000 1.370 209 A CA 1.196 53.177 52.037 -0.094 0.000 0.900 209 A CB -2.338 16.568 19.000 -0.157 0.000 1.044 209 A HN 0.587 nan 8.150 nan 0.000 0.691 210 K N 0.243 120.782 120.400 0.232 0.000 2.449 210 K HA 0.649 4.969 4.320 0.000 0.000 0.257 210 K C -0.184 176.497 176.600 0.135 0.000 0.989 210 K CA -0.085 56.290 56.287 0.146 0.000 0.916 210 K CB 1.023 33.582 32.500 0.097 0.000 1.136 210 K HN 0.705 nan 8.250 nan 0.000 0.439 211 I N -0.250 120.370 120.570 0.084 0.000 2.785 211 I HA 0.579 4.749 4.170 0.000 0.000 0.302 211 I C -0.568 175.620 176.117 0.119 0.000 1.069 211 I CA -0.815 60.503 61.300 0.029 0.000 1.045 211 I CB 2.164 40.047 38.000 -0.196 0.000 1.236 211 I HN 0.604 nan 8.210 nan 0.000 0.429 212 E N 2.772 123.082 120.200 0.184 0.000 2.425 212 E HA 0.318 4.668 4.350 0.000 0.000 0.272 212 E C -0.700 176.007 176.600 0.179 0.000 1.061 212 E CA -1.042 55.470 56.400 0.185 0.000 0.877 212 E CB 0.878 30.642 29.700 0.107 0.000 1.590 212 E HN 0.732 nan 8.360 nan 0.000 0.462 213 N N 0.500 119.267 118.700 0.111 0.000 2.740 213 N HA -0.212 4.528 4.740 0.000 0.000 0.248 213 N C -1.059 174.461 175.510 0.017 0.000 1.062 213 N CA 1.229 54.319 53.050 0.067 0.000 0.704 213 N CB -0.983 37.544 38.487 0.067 0.000 0.968 213 N HN 0.545 nan 8.380 nan 0.000 0.547 214 K N 1.166 121.544 120.400 -0.037 0.000 2.447 214 K HA 0.039 4.360 4.320 0.000 0.000 0.281 214 K C -0.061 176.546 176.600 0.012 0.000 1.031 214 K CA 0.304 56.441 56.287 -0.250 0.000 1.019 214 K CB 0.250 32.556 32.500 -0.322 0.000 0.918 214 K HN 0.463 nan 8.250 nan 0.000 0.476 215 K N 0.961 121.409 120.400 0.080 0.000 2.575 215 K HA 0.216 4.536 4.320 0.000 0.000 0.279 215 K C -1.286 175.260 176.600 -0.089 0.000 0.969 215 K CA -1.105 55.233 56.287 0.084 0.000 0.868 215 K CB 1.160 33.669 32.500 0.015 0.000 1.457 215 K HN 0.161 nan 8.250 nan 0.000 0.426 216 V N 2.202 121.817 119.914 -0.499 0.000 2.521 216 V HA -0.007 4.113 4.120 0.000 0.000 0.286 216 V C 0.150 176.054 176.094 -0.316 0.000 1.034 216 V CA 0.261 62.109 62.300 -0.752 0.000 1.045 216 V CB 0.457 31.748 31.823 -0.885 0.000 0.974 216 V HN 0.894 nan 8.190 nan 0.000 0.480 217 W N 4.736 125.771 121.300 -0.442 0.000 2.735 217 W HA 0.486 5.146 4.660 0.000 0.000 0.264 217 W C 0.856 177.165 176.519 -0.350 0.000 1.233 217 W CA 0.615 57.779 57.345 -0.302 0.000 1.408 217 W CB 0.394 29.718 29.460 -0.226 0.000 1.038 217 W HN 0.653 nan 8.180 nan 0.000 0.603 218 G N -0.053 108.509 108.800 -0.396 0.000 2.690 218 G HA2 0.410 4.371 3.960 0.000 0.000 0.293 218 G HA3 0.410 4.371 3.960 0.000 0.000 0.293 218 G C -2.074 172.491 174.900 -0.558 0.000 1.399 218 G CA -0.703 44.054 45.100 -0.571 0.000 0.890 218 G HN 0.050 nan 8.290 nan 0.000 0.485 219 H N 1.088 120.175 119.070 0.029 0.000 2.505 219 H HA 0.329 4.885 4.556 0.000 0.000 0.338 219 H C -0.343 175.125 175.328 0.233 0.000 1.057 219 H CA -0.474 55.617 56.048 0.071 0.000 1.202 219 H CB 2.132 31.903 29.762 0.016 0.000 1.466 219 H HN 0.167 nan 8.280 nan 0.000 0.499 220 I N 5.233 125.964 120.570 0.267 0.000 2.371 220 I HA 0.160 4.330 4.170 0.000 0.000 0.290 220 I C -2.013 174.212 176.117 0.180 0.000 1.028 220 I CA -2.405 59.056 61.300 0.268 0.000 1.345 220 I CB 0.714 38.841 38.000 0.212 0.000 1.407 220 I HN 0.239 nan 8.210 nan 0.000 0.501 221 P HA 0.302 nan 4.420 nan 0.000 0.269 221 P C 0.181 177.580 177.300 0.164 0.000 1.209 221 P CA 0.456 63.611 63.100 0.091 0.000 0.776 221 P CB 0.569 32.273 31.700 0.006 0.000 0.876 222 G N 1.387 110.263 108.800 0.127 0.000 2.699 222 G HA2 0.000 3.960 3.960 0.000 0.000 0.686 222 G HA3 0.000 3.960 3.960 0.000 0.000 0.686 222 G C 0.145 175.078 174.900 0.056 0.000 1.301 222 G CA -0.111 45.111 45.100 0.204 0.000 0.816 222 G HN 0.679 nan 8.290 nan 0.000 0.595 223 T N -2.372 112.222 114.554 0.067 0.000 3.170 223 T HA 0.370 4.720 4.350 0.000 0.000 0.288 223 T C 0.856 175.529 174.700 -0.044 0.000 0.992 223 T CA 0.779 62.860 62.100 -0.032 0.000 0.909 223 T CB -0.266 68.609 68.868 0.012 0.000 1.133 223 T HN 1.428 nan 8.240 nan 0.000 0.530 224 H N 0.846 119.950 119.070 0.056 0.000 2.730 224 H HA 0.338 4.894 4.556 0.000 0.000 0.376 224 H C 0.051 175.440 175.328 0.101 0.000 1.299 224 H CA -0.296 55.795 56.048 0.073 0.000 1.447 224 H CB 0.618 30.427 29.762 0.078 0.000 1.493 224 H HN 0.440 nan 8.280 nan 0.000 0.619 225 E N 0.388 120.716 120.200 0.214 0.000 2.324 225 E HA 0.349 4.699 4.350 0.000 0.000 0.271 225 E C 0.225 177.023 176.600 0.331 0.000 1.028 225 E CA 0.469 56.972 56.400 0.173 0.000 0.890 225 E CB -0.014 29.809 29.700 0.207 0.000 1.004 225 E HN 0.909 nan 8.360 nan 0.000 0.431 226 G N 2.436 111.304 108.800 0.113 0.000 2.295 226 G HA2 0.319 4.279 3.960 0.000 0.000 0.195 226 G HA3 0.319 4.279 3.960 0.000 0.000 0.195 226 G C 0.183 175.118 174.900 0.059 0.000 1.269 226 G CA -0.426 44.783 45.100 0.182 0.000 1.170 226 G HN 1.380 nan 8.290 nan 0.000 0.511 227 G N -1.527 107.414 108.800 0.235 0.000 2.302 227 G HA2 0.574 4.535 3.960 0.000 0.000 0.276 227 G HA3 0.574 4.535 3.960 0.000 0.000 0.276 227 G C 0.237 175.272 174.900 0.226 0.000 1.316 227 G CA 1.055 46.255 45.100 0.166 0.000 0.988 227 G HN 2.480 nan 8.290 nan 0.000 0.479 228 A N 0.062 122.989 122.820 0.178 0.000 2.548 228 A HA 0.494 4.814 4.320 0.000 0.000 0.247 228 A C 0.683 178.356 177.584 0.150 0.000 1.067 228 A CA 1.623 53.764 52.037 0.174 0.000 0.757 228 A CB 0.197 19.282 19.000 0.142 0.000 0.996 228 A HN 0.786 nan 8.150 nan 0.000 0.504 229 D N 1.927 122.426 120.400 0.165 0.000 3.305 229 D HA 0.368 5.008 4.640 0.000 0.000 0.221 229 D C 1.113 177.483 176.300 0.117 0.000 1.187 229 D CA 0.811 54.895 54.000 0.141 0.000 1.276 229 D CB 0.150 41.056 40.800 0.177 0.000 0.924 229 D HN 0.644 nan 8.370 nan 0.000 0.189 230 G N 0.221 109.097 108.800 0.126 0.000 2.539 230 G HA2 0.536 4.497 3.960 0.000 0.000 0.258 230 G HA3 0.536 4.497 3.960 0.000 0.000 0.258 230 G C 0.061 175.021 174.900 0.101 0.000 1.202 230 G CA -0.087 45.081 45.100 0.113 0.000 0.851 230 G HN 0.472 nan 8.290 nan 0.000 0.556 231 M N -0.299 119.347 119.600 0.076 0.000 2.644 231 M HA 0.736 5.216 4.480 0.000 0.000 0.273 231 M C -2.132 174.186 176.300 0.030 0.000 1.253 231 M CA -1.017 54.298 55.300 0.026 0.000 0.852 231 M CB 2.881 35.443 32.600 -0.064 0.000 1.708 231 M HN 0.345 nan 8.290 nan 0.000 0.471 232 D N 0.318 120.709 120.400 -0.015 0.000 2.648 232 D HA 0.514 5.154 4.640 0.000 0.000 0.244 232 D C -1.978 174.317 176.300 -0.010 0.000 1.244 232 D CA -0.193 53.842 54.000 0.059 0.000 0.772 232 D CB 2.280 43.243 40.800 0.271 0.000 1.379 232 D HN 0.516 nan 8.370 nan 0.000 0.428 233 F N 1.279 121.332 119.950 0.171 0.000 2.399 233 F HA 0.259 4.786 4.527 0.000 0.000 0.328 233 F C 1.098 176.952 175.800 0.091 0.000 1.084 233 F CA -0.388 57.696 58.000 0.140 0.000 1.053 233 F CB 0.975 40.019 39.000 0.072 0.000 1.209 233 F HN 0.152 nan 8.300 nan 0.000 0.502 234 D N -0.130 120.469 120.400 0.331 0.000 2.487 234 D HA 0.144 4.785 4.640 0.000 0.000 0.262 234 D C 0.703 177.054 176.300 0.085 0.000 1.130 234 D CA -0.568 53.475 54.000 0.072 0.000 1.038 234 D CB 0.149 41.216 40.800 0.446 0.000 1.142 234 D HN 0.707 nan 8.370 nan 0.000 0.575 235 E N -0.833 119.366 120.200 -0.003 0.000 2.267 235 E HA -0.227 4.123 4.350 0.000 0.000 0.197 235 E C -0.029 176.614 176.600 0.073 0.000 0.998 235 E CA 1.139 57.550 56.400 0.020 0.000 0.830 235 E CB -0.300 29.392 29.700 -0.013 0.000 0.751 235 E HN 0.307 nan 8.360 nan 0.000 0.491 236 D N 0.500 120.977 120.400 0.128 0.000 2.368 236 D HA 0.071 4.712 4.640 0.000 0.000 0.218 236 D C -0.278 176.130 176.300 0.181 0.000 1.112 236 D CA -0.088 53.993 54.000 0.135 0.000 0.834 236 D CB 0.169 41.051 40.800 0.138 0.000 0.953 236 D HN 0.076 nan 8.370 nan 0.000 0.505 237 N N 0.560 119.384 118.700 0.206 0.000 2.776 237 N HA -0.199 4.542 4.740 0.000 0.000 0.250 237 N C -0.706 175.111 175.510 0.512 0.000 1.112 237 N CA 0.421 53.623 53.050 0.254 0.000 0.733 237 N CB -1.985 36.536 38.487 0.058 0.000 1.097 237 N HN 0.418 nan 8.380 nan 0.000 0.558 238 N N 0.339 119.329 118.700 0.484 0.000 2.530 238 N HA 0.350 5.091 4.740 0.000 0.000 0.273 238 N C -0.107 175.691 175.510 0.480 0.000 1.173 238 N CA -0.402 52.938 53.050 0.483 0.000 0.967 238 N CB 0.890 39.659 38.487 0.470 0.000 1.109 238 N HN 0.114 nan 8.380 nan 0.000 0.453 239 L N 3.249 124.702 121.223 0.383 0.000 2.280 239 L HA 0.434 4.775 4.340 0.000 0.000 0.287 239 L C -1.533 175.437 176.870 0.167 0.000 1.023 239 L CA -0.549 54.312 54.840 0.035 0.000 0.819 239 L CB 0.690 42.664 42.059 -0.141 0.000 1.212 239 L HN 0.391 nan 8.230 nan 0.000 0.420 240 L N 6.164 127.421 121.223 0.057 0.000 2.275 240 L HA 0.587 4.927 4.340 0.000 0.000 0.288 240 L C -0.494 176.420 176.870 0.072 0.000 1.046 240 L CA -0.108 54.752 54.840 0.034 0.000 0.805 240 L CB 1.692 43.695 42.059 -0.092 0.000 1.193 240 L HN 0.322 nan 8.230 nan 0.000 0.426 241 V N 2.517 122.513 119.914 0.137 0.000 2.531 241 V HA 0.661 4.781 4.120 0.000 0.000 0.301 241 V C 0.161 176.345 176.094 0.149 0.000 1.034 241 V CA -1.119 61.277 62.300 0.161 0.000 0.865 241 V CB 1.671 33.656 31.823 0.270 0.000 0.995 241 V HN 0.835 nan 8.190 nan 0.000 0.424 242 A N 3.534 126.441 122.820 0.145 0.000 2.444 242 A HA 0.278 4.598 4.320 0.000 0.000 0.273 242 A C 0.399 178.099 177.584 0.194 0.000 1.136 242 A CA 0.054 52.185 52.037 0.156 0.000 0.799 242 A CB -0.410 18.692 19.000 0.170 0.000 1.081 242 A HN 0.943 nan 8.150 nan 0.000 0.509 243 N N 2.951 121.762 118.700 0.185 0.000 2.949 243 N HA 0.139 4.879 4.740 0.000 0.000 0.243 243 N C -0.560 175.117 175.510 0.278 0.000 1.113 243 N CA -0.555 52.642 53.050 0.245 0.000 0.980 243 N CB 0.167 38.779 38.487 0.207 0.000 1.256 243 N HN 0.762 nan 8.380 nan 0.000 0.508 244 W N 3.627 125.001 121.300 0.123 0.000 2.443 244 W HA 0.095 4.755 4.660 0.000 0.000 0.335 244 W C 1.331 177.938 176.519 0.147 0.000 1.382 244 W CA 1.771 59.174 57.345 0.096 0.000 1.305 244 W CB 0.270 29.773 29.460 0.073 0.000 1.283 244 W HN 0.727 nan 8.180 nan 0.000 0.567 245 G N 2.434 111.126 108.800 -0.181 0.000 2.175 245 G HA2 -0.370 3.590 3.960 0.000 0.000 0.244 245 G HA3 -0.370 3.590 3.960 0.000 0.000 0.244 245 G C 0.927 175.563 174.900 -0.440 0.000 0.982 245 G CA 0.582 45.562 45.100 -0.199 0.000 0.641 245 G HN 1.115 nan 8.290 nan 0.000 0.527 246 S N -1.068 114.365 115.700 -0.446 0.000 2.523 246 S HA 0.486 4.956 4.470 0.000 0.000 0.217 246 S C 1.482 175.992 174.600 -0.149 0.000 0.996 246 S CA 1.220 59.147 58.200 -0.455 0.000 0.921 246 S CB 0.198 63.201 63.200 -0.329 0.000 0.829 246 S HN 1.496 nan 8.310 nan 0.000 0.495 247 S N 0.204 115.760 115.700 -0.241 0.000 3.228 247 S HA -0.153 4.317 4.470 0.000 0.000 0.282 247 S C -0.363 173.890 174.600 -0.579 0.000 1.286 247 S CA 1.275 59.229 58.200 -0.410 0.000 1.066 247 S CB -1.826 61.110 63.200 -0.441 0.000 1.277 247 S HN 0.925 nan 8.310 nan 0.000 0.661 248 H N -1.014 117.901 119.070 -0.258 0.000 2.865 248 H HA 0.729 5.285 4.556 0.000 0.000 0.372 248 H C -0.221 175.029 175.328 -0.130 0.000 1.173 248 H CA -0.590 55.328 56.048 -0.217 0.000 1.147 248 H CB 0.875 30.535 29.762 -0.169 0.000 1.805 248 H HN 0.197 nan 8.280 nan 0.000 0.553 249 I N 2.510 123.079 120.570 -0.001 0.000 2.355 249 I HA 0.160 4.330 4.170 0.000 0.000 0.288 249 I C -0.366 175.746 176.117 -0.009 0.000 0.999 249 I CA -0.723 60.581 61.300 0.006 0.000 1.163 249 I CB 0.997 38.979 38.000 -0.030 0.000 1.316 249 I HN 0.423 nan 8.210 nan 0.000 0.454 250 E N 6.026 126.234 120.200 0.014 0.000 2.343 250 E HA 0.329 4.679 4.350 0.000 0.000 0.269 250 E C -0.710 175.822 176.600 -0.113 0.000 1.047 250 E CA -0.461 55.883 56.400 -0.093 0.000 0.874 250 E CB 2.212 31.849 29.700 -0.104 0.000 1.033 250 E HN 0.183 nan 8.360 nan 0.000 0.409 251 V N 3.958 123.738 119.914 -0.224 0.000 2.350 251 V HA 0.311 4.431 4.120 0.000 0.000 0.285 251 V C -0.611 175.391 176.094 -0.153 0.000 1.014 251 V CA -0.616 61.632 62.300 -0.087 0.000 0.831 251 V CB 0.115 31.944 31.823 0.010 0.000 1.000 251 V HN 0.445 nan 8.190 nan 0.000 0.433 252 F N 2.309 122.341 119.950 0.136 0.000 2.422 252 F HA 0.732 5.259 4.527 0.000 0.000 0.333 252 F C 1.144 177.073 175.800 0.214 0.000 1.095 252 F CA -0.290 57.795 58.000 0.141 0.000 1.038 252 F CB 1.564 40.678 39.000 0.190 0.000 1.156 252 F HN 0.575 nan 8.300 nan 0.000 0.483 253 G N 2.103 111.094 108.800 0.318 0.000 2.616 253 G HA2 0.284 4.244 3.960 0.000 0.000 0.268 253 G HA3 0.284 4.244 3.960 0.000 0.000 0.268 253 G C -1.990 173.136 174.900 0.377 0.000 1.213 253 G CA -1.203 44.068 45.100 0.285 0.000 0.926 253 G HN 0.439 nan 8.290 nan 0.000 0.523 254 P HA -0.070 nan 4.420 nan 0.000 0.217 254 P C 0.841 178.412 177.300 0.452 0.000 1.148 254 P CA 1.120 64.462 63.100 0.403 0.000 0.828 254 P CB 0.263 32.122 31.700 0.265 0.000 0.783 255 D N -1.509 119.038 120.400 0.246 0.000 2.328 255 D HA 0.157 4.797 4.640 0.000 0.000 0.221 255 D C 1.484 177.613 176.300 -0.284 0.000 1.072 255 D CA 0.757 54.822 54.000 0.109 0.000 0.850 255 D CB -0.097 40.737 40.800 0.056 0.000 0.922 255 D HN 0.072 nan 8.370 nan 0.000 0.516 256 G N 0.789 109.239 108.800 -0.584 0.000 2.564 256 G HA2 -0.085 3.876 3.960 0.000 0.000 0.273 256 G HA3 -0.085 3.876 3.960 0.000 0.000 0.273 256 G C 0.791 175.337 174.900 -0.590 0.000 1.242 256 G CA 0.189 44.388 45.100 -1.502 0.000 0.951 256 G HN 0.922 nan 8.290 nan 0.000 0.564 257 G N -2.168 106.292 108.800 -0.566 0.000 2.650 257 G HA2 0.060 4.021 3.960 0.000 0.000 0.264 257 G HA3 0.060 4.021 3.960 0.000 0.000 0.264 257 G C 0.125 175.085 174.900 0.101 0.000 1.263 257 G CA 1.164 46.175 45.100 -0.150 0.000 0.960 257 G HN 1.596 nan 8.290 nan 0.000 0.548 258 Q N 1.401 121.256 119.800 0.091 0.000 2.248 258 Q HA 0.576 4.916 4.340 0.000 0.000 0.263 258 Q C -2.499 173.449 176.000 -0.088 0.000 1.007 258 Q CA -1.643 54.210 55.803 0.083 0.000 0.877 258 Q CB 1.439 30.176 28.738 -0.001 0.000 1.315 258 Q HN 0.340 nan 8.270 nan 0.000 0.454 259 P HA 0.001 nan 4.420 nan 0.000 0.269 259 P C 0.168 177.305 177.300 -0.272 0.000 1.209 259 P CA 0.173 62.863 63.100 -0.684 0.000 0.776 259 P CB 0.497 31.764 31.700 -0.720 0.000 0.876 260 K N 2.230 122.525 120.400 -0.175 0.000 2.367 260 K HA 0.280 4.600 4.320 0.000 0.000 0.194 260 K C 0.487 177.072 176.600 -0.026 0.000 1.027 260 K CA 0.339 56.594 56.287 -0.054 0.000 1.075 260 K CB 0.434 32.945 32.500 0.019 0.000 0.845 260 K HN 0.379 nan 8.250 nan 0.000 0.529 261 M N 0.695 120.264 119.600 -0.051 0.000 2.562 261 M HA 0.346 4.827 4.480 0.000 0.000 0.281 261 M C -1.980 174.292 176.300 -0.048 0.000 1.195 261 M CA -0.625 54.678 55.300 0.005 0.000 0.888 261 M CB 2.202 34.885 32.600 0.139 0.000 1.731 261 M HN -0.054 nan 8.290 nan 0.000 0.493 262 R N 3.017 123.507 120.500 -0.018 0.000 2.686 262 R HA 0.705 5.045 4.340 0.000 0.000 0.286 262 R C -1.418 174.925 176.300 0.072 0.000 0.969 262 R CA -0.774 55.315 56.100 -0.018 0.000 0.898 262 R CB 2.195 32.434 30.300 -0.103 0.000 1.183 262 R HN 0.643 nan 8.270 nan 0.000 0.456 263 I N 2.609 123.207 120.570 0.046 0.000 2.359 263 I HA 0.315 4.485 4.170 0.000 0.000 0.284 263 I C 0.253 176.274 176.117 -0.161 0.000 1.018 263 I CA -0.642 60.637 61.300 -0.035 0.000 1.173 263 I CB 1.362 39.279 38.000 -0.139 0.000 1.326 263 I HN 0.338 nan 8.210 nan 0.000 0.462 264 R N 5.382 125.735 120.500 -0.244 0.000 2.442 264 R HA 0.404 4.744 4.340 0.000 0.000 0.291 264 R C -0.928 174.908 176.300 -0.772 0.000 1.069 264 R CA -0.122 55.558 56.100 -0.700 0.000 1.022 264 R CB 0.619 30.582 30.300 -0.561 0.000 0.976 264 R HN 0.668 nan 8.270 nan 0.000 0.443 265 C N 5.385 124.032 119.300 -1.089 0.000 2.399 265 C HA 0.448 4.908 4.460 0.000 0.000 0.348 265 C C -1.401 172.618 174.990 -1.619 0.000 1.183 265 C CA -1.372 56.600 59.018 -1.742 0.000 2.023 265 C CB 1.741 28.225 27.740 -2.093 0.000 2.361 265 C HN 0.722 nan 8.230 nan 0.000 0.521 266 P HA 0.168 nan 4.420 nan 0.000 0.253 266 P C -0.828 175.980 177.300 -0.819 0.000 1.508 266 P CA 0.492 62.926 63.100 -1.110 0.000 0.883 266 P CB -0.390 30.735 31.700 -0.959 0.000 1.519 267 F N -3.672 115.877 119.950 -0.668 0.000 2.678 267 F HA 0.462 4.989 4.527 0.000 0.000 0.308 267 F C 0.978 176.510 175.800 -0.446 0.000 1.118 267 F CA -1.325 56.390 58.000 -0.474 0.000 0.959 267 F CB 0.705 39.439 39.000 -0.444 0.000 1.305 267 F HN -0.314 nan 8.300 nan 0.000 0.443 268 E N 0.305 120.414 120.200 -0.151 0.000 2.299 268 E HA 0.088 4.438 4.350 0.000 0.000 0.193 268 E C -0.126 176.264 176.600 -0.350 0.000 0.998 268 E CA 0.597 56.836 56.400 -0.268 0.000 0.851 268 E CB 0.261 29.803 29.700 -0.263 0.000 0.795 268 E HN 0.628 nan 8.360 nan 0.000 0.492 269 K N 2.166 122.366 120.400 -0.333 0.000 2.901 269 K HA 0.261 4.581 4.320 0.000 0.000 0.199 269 K C -2.580 173.801 176.600 -0.364 0.000 1.140 269 K CA -1.766 54.095 56.287 -0.709 0.000 1.030 269 K CB 1.493 33.276 32.500 -1.195 0.000 1.437 269 K HN 0.077 nan 8.250 nan 0.000 0.552 270 P HA -0.048 nan 4.420 nan 0.000 0.267 270 P C 0.269 177.620 177.300 0.085 0.000 1.205 270 P CA 0.277 63.448 63.100 0.118 0.000 0.765 270 P CB 1.678 33.514 31.700 0.228 0.000 0.828 271 S N 2.098 117.804 115.700 0.010 0.000 2.506 271 S HA 0.145 4.615 4.470 0.000 0.000 0.230 271 S C 0.763 175.427 174.600 0.107 0.000 1.066 271 S CA 0.154 58.367 58.200 0.023 0.000 0.940 271 S CB -0.009 62.959 63.200 -0.387 0.000 0.818 271 S HN 0.483 nan 8.310 nan 0.000 0.518 272 N N -0.007 118.769 118.700 0.127 0.000 3.020 272 N HA 0.626 5.366 4.740 0.000 0.000 0.248 272 N C -2.173 173.468 175.510 0.218 0.000 1.480 272 N CA -0.429 52.721 53.050 0.167 0.000 0.874 272 N CB 1.873 40.453 38.487 0.155 0.000 1.433 272 N HN 0.372 nan 8.380 nan 0.000 0.530 273 L N -1.274 120.095 121.223 0.244 0.000 2.600 273 L HA 0.758 5.098 4.340 0.000 0.000 0.257 273 L C -1.238 175.864 176.870 0.387 0.000 1.048 273 L CA -0.638 54.373 54.840 0.285 0.000 0.869 273 L CB 1.898 44.071 42.059 0.190 0.000 1.482 273 L HN 0.679 nan 8.230 nan 0.000 0.408 274 H N -0.633 118.589 119.070 0.253 0.000 3.123 274 H HA 0.659 5.215 4.556 0.000 0.000 0.346 274 H C -1.870 173.688 175.328 0.383 0.000 1.138 274 H CA -0.435 55.828 56.048 0.357 0.000 1.273 274 H CB 1.317 31.334 29.762 0.427 0.000 1.926 274 H HN 0.581 nan 8.280 nan 0.000 0.524 275 F N 2.503 122.534 119.950 0.135 0.000 2.399 275 F HA 0.275 4.802 4.527 0.000 0.000 0.342 275 F C 0.759 176.704 175.800 0.241 0.000 1.106 275 F CA -0.235 57.873 58.000 0.180 0.000 1.196 275 F CB 0.894 39.931 39.000 0.061 0.000 1.163 275 F HN 0.300 nan 8.300 nan 0.000 0.547 276 K N 4.830 125.449 120.400 0.364 0.000 2.258 276 K HA 0.306 4.626 4.320 0.000 0.000 0.284 276 K C -2.566 173.970 176.600 -0.107 0.000 1.051 276 K CA -1.781 54.397 56.287 -0.182 0.000 0.923 276 K CB 0.735 33.170 32.500 -0.108 0.000 1.046 276 K HN 0.180 nan 8.250 nan 0.000 0.474 277 P HA -0.133 nan 4.420 nan 0.000 0.263 277 P C -0.857 176.405 177.300 -0.064 0.000 1.168 277 P CA 0.687 63.736 63.100 -0.085 0.000 0.759 277 P CB 0.431 32.076 31.700 -0.093 0.000 0.782 278 Q N -1.760 118.023 119.800 -0.030 0.000 2.481 278 Q HA -0.187 4.153 4.340 0.000 0.000 0.258 278 Q C 0.317 176.316 176.000 -0.002 0.000 0.961 278 Q CA 1.882 57.672 55.803 -0.022 0.000 1.121 278 Q CB -2.773 25.947 28.738 -0.029 0.000 1.503 278 Q HN 0.758 nan 8.270 nan 0.000 0.544 279 T N -4.488 110.085 114.554 0.032 0.000 2.812 279 T HA 0.634 4.984 4.350 0.000 0.000 0.294 279 T C 0.401 175.190 174.700 0.148 0.000 1.159 279 T CA -0.877 61.261 62.100 0.063 0.000 1.008 279 T CB 1.733 70.634 68.868 0.056 0.000 1.289 279 T HN 0.035 nan 8.240 nan 0.000 0.514 280 K N 0.383 120.864 120.400 0.136 0.000 2.397 280 K HA 0.227 4.547 4.320 0.000 0.000 0.202 280 K C -0.124 176.554 176.600 0.130 0.000 1.022 280 K CA -0.200 56.217 56.287 0.216 0.000 1.141 280 K CB 0.462 33.022 32.500 0.099 0.000 0.857 280 K HN 0.568 nan 8.250 nan 0.000 0.514 281 T N 2.081 116.679 114.554 0.072 0.000 2.761 281 T HA 0.299 4.649 4.350 0.000 0.000 0.296 281 T C 0.183 174.781 174.700 -0.170 0.000 0.934 281 T CA -0.019 62.017 62.100 -0.107 0.000 1.091 281 T CB 0.867 69.716 68.868 -0.031 0.000 0.896 281 T HN 0.055 nan 8.240 nan 0.000 0.515 282 I N 3.642 123.870 120.570 -0.570 0.000 2.378 282 I HA 0.377 4.547 4.170 0.000 0.000 0.291 282 I C -0.609 175.338 176.117 -0.283 0.000 0.992 282 I CA -0.794 60.158 61.300 -0.579 0.000 1.154 282 I CB 1.152 38.524 38.000 -1.047 0.000 1.315 282 I HN 0.479 nan 8.210 nan 0.000 0.448 283 F N 5.728 125.688 119.950 0.017 0.000 2.404 283 F HA 0.445 4.972 4.527 0.000 0.000 0.345 283 F C 0.166 176.134 175.800 0.279 0.000 1.110 283 F CA -0.518 57.586 58.000 0.172 0.000 1.130 283 F CB 1.484 40.590 39.000 0.177 0.000 1.129 283 F HN 0.005 nan 8.300 nan 0.000 0.500 284 V N 2.161 122.359 119.914 0.473 0.000 2.540 284 V HA 0.481 4.601 4.120 0.000 0.000 0.302 284 V C -0.220 176.112 176.094 0.397 0.000 1.035 284 V CA -0.959 61.613 62.300 0.454 0.000 0.873 284 V CB 1.917 34.086 31.823 0.577 0.000 0.992 284 V HN 0.827 nan 8.190 nan 0.000 0.428 285 T N 1.570 116.290 114.554 0.277 0.000 2.907 285 T HA 0.859 5.209 4.350 0.000 0.000 0.284 285 T C -0.616 174.092 174.700 0.013 0.000 1.004 285 T CA -0.704 61.507 62.100 0.184 0.000 1.063 285 T CB 1.867 70.843 68.868 0.181 0.000 0.992 285 T HN 0.879 nan 8.240 nan 0.000 0.483 286 E N -0.146 120.008 120.200 -0.076 0.000 2.390 286 E HA 0.370 4.720 4.350 0.000 0.000 0.277 286 E C -0.760 175.845 176.600 0.008 0.000 0.939 286 E CA -1.061 55.179 56.400 -0.268 0.000 0.769 286 E CB 0.819 29.942 29.700 -0.961 0.000 1.251 286 E HN 0.743 nan 8.360 nan 0.000 0.450 287 H N 0.088 119.140 119.070 -0.029 0.000 2.551 287 H HA 0.141 4.697 4.556 0.000 0.000 0.271 287 H C 0.971 176.288 175.328 -0.017 0.000 0.984 287 H CA 0.244 56.329 56.048 0.061 0.000 1.164 287 H CB 0.784 30.738 29.762 0.320 0.000 1.437 287 H HN 0.737 nan 8.280 nan 0.000 0.550 288 E N 1.627 121.825 120.200 -0.003 0.000 2.046 288 E HA -0.114 4.236 4.350 0.000 0.000 0.190 288 E C 0.778 177.401 176.600 0.037 0.000 0.982 288 E CA 1.116 57.507 56.400 -0.015 0.000 0.800 288 E CB 0.252 29.931 29.700 -0.036 0.000 0.756 288 E HN 0.480 nan 8.360 nan 0.000 0.449 289 N N 0.236 118.966 118.700 0.050 0.000 2.205 289 N HA 0.101 4.841 4.740 0.000 0.000 0.201 289 N C -0.882 174.666 175.510 0.065 0.000 1.128 289 N CA -0.029 53.066 53.050 0.076 0.000 0.867 289 N CB 0.733 39.306 38.487 0.142 0.000 0.996 289 N HN 0.044 nan 8.380 nan 0.000 0.503 290 N N 0.633 119.382 118.700 0.081 0.000 2.696 290 N HA -0.187 4.553 4.740 0.000 0.000 0.256 290 N C -1.058 174.490 175.510 0.064 0.000 1.031 290 N CA 0.982 54.086 53.050 0.091 0.000 0.730 290 N CB -1.024 37.495 38.487 0.054 0.000 0.894 290 N HN 0.432 nan 8.380 nan 0.000 0.544 291 A N -1.112 121.750 122.820 0.070 0.000 2.552 291 A HA 0.847 5.167 4.320 0.000 0.000 0.288 291 A C -0.629 177.010 177.584 0.092 0.000 1.193 291 A CA -0.519 51.533 52.037 0.024 0.000 0.713 291 A CB 1.812 20.759 19.000 -0.090 0.000 1.305 291 A HN 0.056 nan 8.150 nan 0.000 0.424 292 V N -0.404 119.538 119.914 0.047 0.000 2.604 292 V HA 0.629 4.749 4.120 0.000 0.000 0.305 292 V C -1.083 175.100 176.094 0.150 0.000 1.043 292 V CA -0.296 62.140 62.300 0.225 0.000 0.888 292 V CB 1.245 33.252 31.823 0.307 0.000 0.995 292 V HN 0.895 nan 8.190 nan 0.000 0.429 293 W N 2.537 123.953 121.300 0.193 0.000 3.207 293 W HA 0.835 5.495 4.660 0.000 0.000 0.326 293 W C -0.286 176.279 176.519 0.076 0.000 1.190 293 W CA -0.923 56.552 57.345 0.217 0.000 1.011 293 W CB 1.302 31.047 29.460 0.474 0.000 1.511 293 W HN 0.544 nan 8.180 nan 0.000 0.606 294 K N 0.466 121.009 120.400 0.239 0.000 2.551 294 K HA 0.782 5.102 4.320 0.000 0.000 0.269 294 K C -1.544 174.965 176.600 -0.151 0.000 0.949 294 K CA -0.751 55.397 56.287 -0.232 0.000 0.849 294 K CB 2.564 34.535 32.500 -0.881 0.000 1.411 294 K HN 0.505 nan 8.250 nan 0.000 0.432 295 F N -1.397 118.245 119.950 -0.513 0.000 2.686 295 F HA 0.535 5.062 4.527 0.000 0.000 0.311 295 F C -1.486 174.140 175.800 -0.290 0.000 1.128 295 F CA -1.054 56.623 58.000 -0.538 0.000 0.946 295 F CB 1.446 39.768 39.000 -1.129 0.000 1.336 295 F HN 0.342 nan 8.300 nan 0.000 0.457 296 E N 2.334 122.413 120.200 -0.201 0.000 2.146 296 E HA 0.076 4.426 4.350 0.000 0.000 0.282 296 E C -1.140 175.460 176.600 -0.001 0.000 0.989 296 E CA -0.265 56.035 56.400 -0.167 0.000 0.799 296 E CB 1.636 31.317 29.700 -0.033 0.000 1.088 296 E HN 0.833 nan 8.360 nan 0.000 0.397 297 W N 3.168 124.286 121.300 -0.303 0.000 2.260 297 W HA 0.078 4.738 4.660 0.000 0.000 0.366 297 W C 0.519 177.070 176.519 0.053 0.000 1.315 297 W CA -0.486 56.825 57.345 -0.057 0.000 1.458 297 W CB 0.917 30.346 29.460 -0.052 0.000 1.255 297 W HN 0.472 nan 8.180 nan 0.000 0.671 298 Q N 0.848 120.072 119.800 -0.962 0.000 2.444 298 Q HA 0.061 4.401 4.340 0.000 0.000 0.206 298 Q C -0.032 175.566 176.000 -0.670 0.000 0.948 298 Q CA 0.643 55.944 55.803 -0.836 0.000 0.946 298 Q CB 0.323 28.475 28.738 -0.977 0.000 1.027 298 Q HN 0.083 nan 8.270 nan 0.000 0.513 299 R N -0.009 120.076 120.500 -0.692 0.000 2.774 299 R HA 0.338 4.678 4.340 0.000 0.000 0.272 299 R C -0.933 175.421 176.300 0.090 0.000 1.000 299 R CA -0.834 55.146 56.100 -0.201 0.000 0.906 299 R CB 0.909 31.159 30.300 -0.083 0.000 1.227 299 R HN 0.027 nan 8.270 nan 0.000 0.468 300 N N -0.772 117.941 118.700 0.021 0.000 2.381 300 N HA 0.317 5.057 4.740 0.000 0.000 0.254 300 N C 0.336 175.666 175.510 -0.299 0.000 1.264 300 N CA 0.311 53.353 53.050 -0.012 0.000 0.942 300 N CB 0.441 38.904 38.487 -0.040 0.000 1.190 300 N HN 0.639 nan 8.380 nan 0.000 0.495 301 G N -0.356 108.022 108.800 -0.704 0.000 2.537 301 G HA2 0.276 4.237 3.960 0.000 0.000 0.273 301 G HA3 0.276 4.237 3.960 0.000 0.000 0.273 301 G C -0.337 174.255 174.900 -0.513 0.000 1.189 301 G CA -0.233 43.977 45.100 -1.484 0.000 0.881 301 G HN 0.413 nan 8.290 nan 0.000 0.535 302 K N 0.414 120.617 120.400 -0.329 0.000 2.298 302 K HA 0.212 4.532 4.320 0.000 0.000 0.280 302 K C 0.505 177.124 176.600 0.031 0.000 1.032 302 K CA -0.165 56.103 56.287 -0.031 0.000 0.958 302 K CB 0.515 33.088 32.500 0.122 0.000 0.978 302 K HN 0.349 nan 8.250 nan 0.000 0.472 303 K N 3.332 123.785 120.400 0.088 0.000 2.448 303 K HA 0.001 4.321 4.320 0.000 0.000 0.278 303 K C 0.151 176.909 176.600 0.264 0.000 1.009 303 K CA -0.092 56.260 56.287 0.108 0.000 0.995 303 K CB 0.496 33.005 32.500 0.015 0.000 0.917 303 K HN 0.538 nan 8.250 nan 0.000 0.481 304 Q N 1.427 121.370 119.800 0.239 0.000 2.256 304 Q HA -0.023 4.317 4.340 0.000 0.000 0.232 304 Q C 0.867 177.088 176.000 0.369 0.000 0.965 304 Q CA -0.008 56.010 55.803 0.359 0.000 0.908 304 Q CB 0.317 29.268 28.738 0.356 0.000 1.209 304 Q HN 0.616 nan 8.270 nan 0.000 0.489 305 Y N 0.871 121.365 120.300 0.323 0.000 2.193 305 Y HA -0.321 4.230 4.550 0.000 0.000 0.285 305 Y C 2.214 178.121 175.900 0.011 0.000 1.166 305 Y CA 1.686 59.889 58.100 0.172 0.000 1.181 305 Y CB -0.463 38.066 38.460 0.115 0.000 0.976 305 Y HN 0.776 nan 8.280 nan 0.000 0.520 306 c N 1.154 119.780 118.600 0.043 0.000 2.396 306 c HA -0.249 4.321 4.570 0.000 0.000 0.277 306 c C 2.288 176.307 174.090 -0.118 0.000 1.231 306 c CA 2.151 58.450 56.329 -0.051 0.000 1.775 306 c CB -1.175 41.436 42.510 0.169 0.000 2.036 306 c HN 0.731 nan 8.230 nan 0.000 0.484 307 E N -0.185 119.973 120.200 -0.070 0.000 2.474 307 E HA 0.060 4.410 4.350 0.000 0.000 0.195 307 E C 0.923 177.408 176.600 -0.192 0.000 1.039 307 E CA 0.355 56.696 56.400 -0.098 0.000 0.881 307 E CB 0.102 29.778 29.700 -0.040 0.000 0.970 307 E HN 0.809 nan 8.360 nan 0.000 0.486 308 T N -1.041 113.337 114.554 -0.292 0.000 2.788 308 T HA 0.382 4.732 4.350 0.000 0.000 0.280 308 T C 0.247 174.751 174.700 -0.327 0.000 0.984 308 T CA -0.675 61.206 62.100 -0.366 0.000 0.972 308 T CB 0.879 69.460 68.868 -0.478 0.000 1.039 308 T HN -0.034 nan 8.240 nan 0.000 0.530 309 L N 1.648 122.684 121.223 -0.311 0.000 2.276 309 L HA 0.423 4.763 4.340 0.000 0.000 0.286 309 L C 1.698 178.363 176.870 -0.342 0.000 1.024 309 L CA -0.841 53.822 54.840 -0.294 0.000 0.826 309 L CB 1.305 43.199 42.059 -0.274 0.000 1.211 309 L HN 0.860 nan 8.230 nan 0.000 0.422 310 K N 2.752 122.872 120.400 -0.466 0.000 2.097 310 K HA -0.107 4.213 4.320 0.000 0.000 0.206 310 K C 0.992 177.194 176.600 -0.663 0.000 1.049 310 K CA 1.847 57.744 56.287 -0.649 0.000 0.933 310 K CB 0.107 32.015 32.500 -0.987 0.000 0.717 310 K HN 0.496 nan 8.250 nan 0.000 0.442 311 F N 0.200 120.071 119.950 -0.132 0.000 2.695 311 F HA 0.322 4.849 4.527 0.000 0.000 0.303 311 F C 1.061 176.718 175.800 -0.238 0.000 1.091 311 F CA 0.193 58.124 58.000 -0.114 0.000 1.300 311 F CB 0.469 39.482 39.000 0.022 0.000 1.071 311 F HN 0.212 nan 8.300 nan 0.000 0.578 312 G N 1.109 109.791 108.800 -0.197 0.000 2.725 312 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 312 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 312 G C -0.584 174.081 174.900 -0.392 0.000 1.357 312 G CA -0.870 44.097 45.100 -0.222 0.000 0.866 312 G HN 0.112 nan 8.290 nan 0.000 0.548 313 I N 1.239 121.643 120.570 -0.276 0.000 2.352 313 I HA 0.369 4.539 4.170 0.000 0.000 0.290 313 I C 0.751 176.748 176.117 -0.201 0.000 1.036 313 I CA -0.520 60.618 61.300 -0.270 0.000 1.336 313 I CB 0.290 38.215 38.000 -0.125 0.000 1.407 313 I HN 0.325 nan 8.210 nan 0.000 0.497 314 F N 0.000 119.962 119.950 0.020 0.000 2.286 314 F HA 0.000 4.527 4.527 0.000 0.000 0.279 314 F CA 0.000 58.006 58.000 0.011 0.000 1.383 314 F CB 0.000 39.001 39.000 0.002 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574