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 1p0w_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGLFTSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRALD EAMNKLXXXX XXXXXXXXNK DATA SEQUENCE RQFQEDIKVM NDLVDKIIAD RKASGEQSDD LLTHMLNGKD PETGEPLDDE DATA SEQUENCE NIRYQIITFL IAGHETTSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP WGNGQRACIG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.638 176.600 0.063 0.000 0.988 3 K CA 0.000 56.203 56.287 -0.140 0.000 0.838 3 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 4 E N 2.340 122.601 120.200 0.101 0.000 2.223 4 E HA 0.440 4.747 4.350 -0.071 0.000 0.282 4 E C -0.379 176.351 176.600 0.216 0.000 1.046 4 E CA -0.202 56.279 56.400 0.135 0.000 0.857 4 E CB 0.379 30.129 29.700 0.083 0.000 1.055 4 E HN 0.231 nan 8.360 nan 0.000 0.409 5 M N 4.038 123.766 119.600 0.213 0.000 2.180 5 M HA 0.363 4.800 4.480 -0.071 0.000 0.358 5 M C -2.219 174.151 176.300 0.118 0.000 1.233 5 M CA -1.661 53.736 55.300 0.162 0.000 1.114 5 M CB 1.192 33.840 32.600 0.080 0.000 1.594 5 M HN 0.330 nan 8.290 nan 0.000 0.467 6 P HA 0.066 nan 4.420 nan 0.000 0.270 6 P C -1.828 175.558 177.300 0.144 0.000 1.227 6 P CA -0.139 63.029 63.100 0.113 0.000 0.788 6 P CB 0.424 32.192 31.700 0.113 0.000 0.926 7 Q N 1.037 120.896 119.800 0.099 0.000 2.295 7 Q HA 0.360 4.657 4.340 -0.071 0.000 0.268 7 Q C -2.735 173.275 176.000 0.016 0.000 1.010 7 Q CA -1.711 54.155 55.803 0.106 0.000 0.856 7 Q CB 1.931 30.714 28.738 0.075 0.000 1.349 7 Q HN 0.248 nan 8.270 nan 0.000 0.412 8 P HA 0.060 nan 4.420 nan 0.000 0.282 8 P C -0.948 176.321 177.300 -0.053 0.000 1.286 8 P CA -0.394 62.666 63.100 -0.067 0.000 0.777 8 P CB 0.590 32.235 31.700 -0.091 0.000 1.184 9 K N 0.026 120.388 120.400 -0.063 0.000 2.485 9 K HA 0.119 4.396 4.320 -0.071 0.000 0.277 9 K C -0.066 176.442 176.600 -0.153 0.000 0.990 9 K CA 0.112 56.308 56.287 -0.152 0.000 0.994 9 K CB -0.072 32.286 32.500 -0.237 0.000 0.906 9 K HN 0.580 nan 8.250 nan 0.000 0.488 10 T N 0.647 115.054 114.554 -0.245 0.000 2.918 10 T HA 0.481 4.789 4.350 -0.071 0.000 0.286 10 T C -0.346 174.170 174.700 -0.305 0.000 1.026 10 T CA -0.806 61.214 62.100 -0.133 0.000 1.031 10 T CB 0.644 69.463 68.868 -0.082 0.000 1.046 10 T HN 0.365 nan 8.240 nan 0.000 0.479 11 F N 1.713 121.632 119.950 -0.053 0.000 2.471 11 F HA 0.578 5.061 4.527 -0.072 0.000 0.318 11 F C 1.518 177.300 175.800 -0.030 0.000 1.308 11 F CA -0.284 57.695 58.000 -0.035 0.000 1.162 11 F CB 0.244 39.227 39.000 -0.029 0.000 1.383 11 F HN 1.227 nan 8.300 nan 0.000 0.552 12 G N 1.028 109.864 108.800 0.060 0.000 2.629 12 G HA2 -0.427 3.490 3.960 -0.071 0.000 0.313 12 G HA3 -0.427 3.490 3.960 -0.071 0.000 0.313 12 G C 1.139 176.063 174.900 0.040 0.000 1.217 12 G CA 0.861 45.984 45.100 0.039 0.000 0.994 12 G HN 0.580 nan 8.290 nan 0.000 0.549 13 E N -0.768 119.456 120.200 0.039 0.000 2.427 13 E HA 0.419 4.727 4.350 -0.071 0.000 0.196 13 E C 2.501 179.120 176.600 0.031 0.000 1.028 13 E CA 1.634 58.050 56.400 0.028 0.000 0.864 13 E CB -0.061 29.652 29.700 0.022 0.000 0.813 13 E HN 0.571 nan 8.360 nan 0.000 0.514 14 L N 0.133 121.388 121.223 0.053 0.000 2.492 14 L HA 0.118 4.415 4.340 -0.071 0.000 0.223 14 L C 1.238 178.133 176.870 0.041 0.000 1.132 14 L CA 0.732 55.597 54.840 0.043 0.000 0.850 14 L CB -0.409 41.674 42.059 0.041 0.000 0.966 14 L HN 0.253 nan 8.230 nan 0.000 0.454 15 K N -0.237 120.195 120.400 0.053 0.000 1.791 15 K HA -0.355 3.923 4.320 -0.071 0.000 0.140 15 K C 0.897 177.514 176.600 0.028 0.000 1.312 15 K CA 2.012 58.302 56.287 0.005 0.000 0.382 15 K CB -1.413 31.054 32.500 -0.054 0.000 0.635 15 K HN 0.258 nan 8.250 nan 0.000 0.838 16 N N 1.274 119.864 118.700 -0.184 0.000 2.336 16 N HA 0.046 4.743 4.740 -0.071 0.000 0.189 16 N C 1.405 176.803 175.510 -0.186 0.000 1.113 16 N CA 0.238 53.106 53.050 -0.303 0.000 0.858 16 N CB 0.072 37.896 38.487 -1.105 0.000 0.970 16 N HN 0.277 nan 8.380 nan 0.000 0.471 17 L N 2.267 123.437 121.223 -0.087 0.000 1.997 17 L HA -0.124 4.174 4.340 -0.071 0.000 0.216 17 L C -1.004 175.862 176.870 -0.006 0.000 1.074 17 L CA 2.203 57.066 54.840 0.038 0.000 0.763 17 L CB -1.110 40.962 42.059 0.021 0.000 0.890 17 L HN 0.077 nan 8.230 nan 0.000 0.434 18 P HA -0.144 nan 4.420 nan 0.000 0.221 18 P C 1.994 179.135 177.300 -0.264 0.000 1.145 18 P CA 1.217 64.087 63.100 -0.382 0.000 0.795 18 P CB -0.126 31.008 31.700 -0.943 0.000 0.775 19 L N -2.057 119.122 121.223 -0.072 0.000 2.275 19 L HA -0.106 4.191 4.340 -0.071 0.000 0.215 19 L C 1.478 178.403 176.870 0.092 0.000 1.119 19 L CA 0.766 55.657 54.840 0.084 0.000 0.790 19 L CB -0.520 41.693 42.059 0.257 0.000 0.919 19 L HN 0.011 nan 8.230 nan 0.000 0.443 20 L N -0.950 120.344 121.223 0.118 0.000 2.640 20 L HA 0.116 4.414 4.340 -0.071 0.000 0.230 20 L C 1.054 177.938 176.870 0.023 0.000 1.123 20 L CA 0.558 55.439 54.840 0.068 0.000 0.900 20 L CB -0.578 41.549 42.059 0.114 0.000 1.146 20 L HN 0.165 nan 8.230 nan 0.000 0.484 21 N N 0.583 119.277 118.700 -0.010 0.000 3.124 21 N HA 0.041 4.739 4.740 -0.071 0.000 0.284 21 N C -0.570 174.922 175.510 -0.030 0.000 1.209 21 N CA 0.280 53.313 53.050 -0.028 0.000 1.149 21 N CB 0.237 38.688 38.487 -0.060 0.000 1.434 21 N HN 0.086 nan 8.380 nan 0.000 0.529 22 T N 0.257 114.801 114.554 -0.017 0.000 2.885 22 T HA 0.160 4.468 4.350 -0.071 0.000 0.322 22 T C -0.072 174.619 174.700 -0.015 0.000 1.387 22 T CA -0.538 61.551 62.100 -0.018 0.000 1.041 22 T CB 1.175 70.032 68.868 -0.017 0.000 1.287 22 T HN 0.123 nan 8.240 nan 0.000 0.491 23 D N 1.607 121.996 120.400 -0.018 0.000 2.312 23 D HA 0.126 4.723 4.640 -0.071 0.000 0.211 23 D C 0.345 176.634 176.300 -0.018 0.000 0.964 23 D CA 1.023 55.012 54.000 -0.017 0.000 0.877 23 D CB 0.234 41.021 40.800 -0.022 0.000 0.924 23 D HN 0.391 nan 8.370 nan 0.000 0.515 24 K N 0.604 120.991 120.400 -0.022 0.000 2.762 24 K HA 0.170 4.447 4.320 -0.071 0.000 0.180 24 K C -2.028 174.559 176.600 -0.020 0.000 1.067 24 K CA -1.175 55.097 56.287 -0.024 0.000 0.973 24 K CB 2.216 34.695 32.500 -0.036 0.000 1.290 24 K HN -0.060 nan 8.250 nan 0.000 0.604 25 P HA -0.124 nan 4.420 nan 0.000 0.217 25 P C 1.372 178.640 177.300 -0.054 0.000 1.151 25 P CA 0.762 63.840 63.100 -0.038 0.000 0.828 25 P CB 0.319 31.999 31.700 -0.032 0.000 0.788 26 V N 0.540 120.442 119.914 -0.019 0.000 2.358 26 V HA -0.231 3.847 4.120 -0.071 0.000 0.246 26 V C 2.809 178.917 176.094 0.023 0.000 1.047 26 V CA 1.886 64.186 62.300 0.000 0.000 1.035 26 V CB -1.393 30.463 31.823 0.054 0.000 0.658 26 V HN 0.107 nan 8.190 nan 0.000 0.452 27 Q N -0.221 119.602 119.800 0.039 0.000 2.124 27 Q HA -0.141 4.156 4.340 -0.071 0.000 0.202 27 Q C 2.391 178.402 176.000 0.018 0.000 0.977 27 Q CA 1.697 57.538 55.803 0.063 0.000 0.850 27 Q CB -0.418 28.344 28.738 0.040 0.000 0.901 27 Q HN 0.679 nan 8.270 nan 0.000 0.429 28 A N 0.767 123.577 122.820 -0.017 0.000 1.902 28 A HA -0.161 4.117 4.320 -0.071 0.000 0.217 28 A C 2.042 179.581 177.584 -0.074 0.000 1.181 28 A CA 1.107 53.121 52.037 -0.038 0.000 0.623 28 A CB -0.655 18.322 19.000 -0.039 0.000 0.818 28 A HN 0.300 nan 8.150 nan 0.000 0.443 29 L N -1.220 119.937 121.223 -0.111 0.000 2.083 29 L HA -0.202 4.095 4.340 -0.071 0.000 0.209 29 L C 2.817 179.655 176.870 -0.053 0.000 1.083 29 L CA 1.406 56.154 54.840 -0.153 0.000 0.752 29 L CB -0.441 41.443 42.059 -0.292 0.000 0.899 29 L HN 0.419 nan 8.230 nan 0.000 0.433 30 M N -0.113 119.478 119.600 -0.015 0.000 2.159 30 M HA -0.215 4.223 4.480 -0.071 0.000 0.263 30 M C 2.833 179.131 176.300 -0.003 0.000 1.063 30 M CA 2.246 57.556 55.300 0.017 0.000 1.110 30 M CB -0.468 32.160 32.600 0.047 0.000 1.374 30 M HN 0.244 nan 8.290 nan 0.000 0.411 31 K N 0.682 121.069 120.400 -0.022 0.000 2.097 31 K HA -0.043 4.235 4.320 -0.071 0.000 0.205 31 K C 1.490 178.038 176.600 -0.087 0.000 1.050 31 K CA 1.448 57.715 56.287 -0.034 0.000 0.938 31 K CB -1.258 31.226 32.500 -0.026 0.000 0.718 31 K HN 0.401 nan 8.250 nan 0.000 0.442 32 I N 0.604 121.076 120.570 -0.162 0.000 2.252 32 I HA -0.187 3.941 4.170 -0.071 0.000 0.245 32 I C 3.018 178.945 176.117 -0.317 0.000 1.102 32 I CA 1.067 62.167 61.300 -0.334 0.000 1.385 32 I CB -0.223 37.419 38.000 -0.597 0.000 1.064 32 I HN 0.381 nan 8.210 nan 0.000 0.414 33 A N 0.407 123.159 122.820 -0.114 0.000 1.940 33 A HA -0.260 4.017 4.320 -0.071 0.000 0.219 33 A C 1.952 179.557 177.584 0.035 0.000 1.176 33 A CA 2.095 54.196 52.037 0.106 0.000 0.631 33 A CB -0.608 18.515 19.000 0.204 0.000 0.814 33 A HN 0.345 nan 8.150 nan 0.000 0.446 34 D N -0.875 119.525 120.400 -0.000 0.000 2.123 34 D HA -0.111 4.486 4.640 -0.071 0.000 0.196 34 D C 2.129 178.424 176.300 -0.008 0.000 0.992 34 D CA 1.693 55.695 54.000 0.002 0.000 0.833 34 D CB -0.280 40.518 40.800 -0.003 0.000 0.954 34 D HN 0.584 nan 8.370 nan 0.000 0.455 35 E N -0.088 120.088 120.200 -0.041 0.000 2.170 35 E HA 0.006 4.313 4.350 -0.071 0.000 0.191 35 E C 2.146 178.726 176.600 -0.033 0.000 0.981 35 E CA 0.282 56.656 56.400 -0.042 0.000 0.830 35 E CB -0.350 29.311 29.700 -0.065 0.000 0.775 35 E HN 0.405 nan 8.360 nan 0.000 0.470 36 L N -0.670 120.525 121.223 -0.046 0.000 2.590 36 L HA 0.468 4.766 4.340 -0.071 0.000 0.227 36 L C 1.590 178.506 176.870 0.077 0.000 1.099 36 L CA 0.273 55.114 54.840 0.002 0.000 0.872 36 L CB 0.043 42.078 42.059 -0.041 0.000 1.088 36 L HN 0.572 nan 8.230 nan 0.000 0.479 37 G N 1.689 110.540 108.800 0.085 0.000 2.512 37 G HA2 -0.258 3.660 3.960 -0.071 0.000 0.210 37 G HA3 -0.258 3.660 3.960 -0.071 0.000 0.210 37 G C 0.465 175.442 174.900 0.128 0.000 1.295 37 G CA 0.083 45.241 45.100 0.096 0.000 0.934 37 G HN 0.402 nan 8.290 nan 0.000 0.554 38 E N -0.509 119.745 120.200 0.089 0.000 2.418 38 E HA 0.238 4.545 4.350 -0.071 0.000 0.197 38 E C 1.145 177.740 176.600 -0.008 0.000 1.026 38 E CA 1.159 57.589 56.400 0.050 0.000 0.862 38 E CB 0.657 30.383 29.700 0.043 0.000 0.799 38 E HN 0.945 nan 8.360 nan 0.000 0.518 39 I N 0.404 120.971 120.570 -0.005 0.000 2.680 39 I HA 0.382 4.509 4.170 -0.071 0.000 0.291 39 I C -1.849 174.274 176.117 0.010 0.000 1.244 39 I CA -1.267 59.948 61.300 -0.142 0.000 1.042 39 I CB 1.458 39.233 38.000 -0.374 0.000 1.277 39 I HN 0.061 nan 8.210 nan 0.000 0.423 40 F N 5.233 125.169 119.950 -0.023 0.000 2.613 40 F HA 0.589 5.073 4.527 -0.071 0.000 0.310 40 F C -1.231 174.626 175.800 0.096 0.000 1.085 40 F CA -1.016 57.003 58.000 0.030 0.000 0.945 40 F CB 1.142 40.179 39.000 0.062 0.000 1.298 40 F HN 0.337 nan 8.300 nan 0.000 0.455 41 K N 2.247 122.813 120.400 0.276 0.000 2.205 41 K HA 0.499 4.777 4.320 -0.071 0.000 0.279 41 K C -2.157 174.690 176.600 0.412 0.000 1.027 41 K CA -0.404 56.014 56.287 0.218 0.000 0.932 41 K CB 0.917 33.492 32.500 0.124 0.000 1.032 41 K HN 0.776 nan 8.250 nan 0.000 0.466 42 F N 3.408 123.495 119.950 0.229 0.000 2.539 42 F HA 0.308 4.792 4.527 -0.071 0.000 0.328 42 F C -0.963 174.939 175.800 0.170 0.000 1.148 42 F CA -0.432 57.737 58.000 0.282 0.000 0.940 42 F CB 1.542 40.823 39.000 0.468 0.000 1.194 42 F HN 0.572 nan 8.300 nan 0.000 0.438 43 E N 3.895 123.945 120.200 -0.250 0.000 2.277 43 E HA 0.828 5.135 4.350 -0.071 0.000 0.266 43 E C -1.194 175.309 176.600 -0.161 0.000 0.901 43 E CA -1.247 55.093 56.400 -0.100 0.000 0.782 43 E CB 2.260 31.917 29.700 -0.072 0.000 1.228 43 E HN 0.631 nan 8.360 nan 0.000 0.424 44 A N 2.318 125.134 122.820 -0.007 0.000 2.485 44 A HA 0.586 4.863 4.320 -0.071 0.000 0.292 44 A C -2.190 175.406 177.584 0.019 0.000 1.147 44 A CA -1.455 50.595 52.037 0.022 0.000 0.750 44 A CB 0.669 19.728 19.000 0.099 0.000 1.331 44 A HN 0.385 nan 8.150 nan 0.000 0.419 45 P HA -0.187 nan 4.420 nan 0.000 0.216 45 P C 1.190 178.501 177.300 0.019 0.000 1.167 45 P CA 2.601 65.713 63.100 0.019 0.000 0.933 45 P CB 0.164 31.877 31.700 0.022 0.000 0.793 46 G N -2.811 106.003 108.800 0.023 0.000 3.434 46 G HA2 0.450 4.367 3.960 -0.071 0.000 0.258 46 G HA3 0.450 4.367 3.960 -0.071 0.000 0.258 46 G C 0.342 175.253 174.900 0.018 0.000 1.128 46 G CA 0.190 45.300 45.100 0.016 0.000 0.792 46 G HN 0.514 nan 8.290 nan 0.000 0.539 47 R N -1.048 119.469 120.500 0.028 0.000 2.739 47 R HA 0.820 5.117 4.340 -0.071 0.000 0.271 47 R C -1.806 174.523 176.300 0.048 0.000 1.010 47 R CA -0.397 55.724 56.100 0.035 0.000 0.897 47 R CB 1.522 31.850 30.300 0.046 0.000 1.236 47 R HN 0.405 nan 8.270 nan 0.000 0.466 48 V N 0.565 120.507 119.914 0.047 0.000 2.760 48 V HA 0.898 4.975 4.120 -0.071 0.000 0.309 48 V C -0.210 175.912 176.094 0.048 0.000 1.077 48 V CA -0.553 61.781 62.300 0.057 0.000 0.910 48 V CB 2.046 33.891 31.823 0.036 0.000 1.008 48 V HN 1.105 nan 8.190 nan 0.000 0.424 49 T N 3.658 118.256 114.554 0.072 0.000 2.843 49 T HA 0.682 4.989 4.350 -0.071 0.000 0.302 49 T C -1.325 173.333 174.700 -0.070 0.000 1.232 49 T CA -0.709 61.364 62.100 -0.045 0.000 1.009 49 T CB 1.810 70.583 68.868 -0.158 0.000 1.254 49 T HN 0.681 nan 8.240 nan 0.000 0.504 50 R N 1.888 122.250 120.500 -0.231 0.000 2.409 50 R HA 0.457 4.755 4.340 -0.071 0.000 0.313 50 R C -1.457 174.557 176.300 -0.477 0.000 0.953 50 R CA -0.571 55.373 56.100 -0.259 0.000 0.849 50 R CB 1.085 31.254 30.300 -0.218 0.000 1.171 50 R HN 0.500 nan 8.270 nan 0.000 0.458 51 Y N 3.337 123.252 120.300 -0.641 0.000 2.365 51 Y HA 0.256 4.765 4.550 -0.068 0.000 0.340 51 Y C 0.273 175.807 175.900 -0.609 0.000 1.016 51 Y CA -0.251 57.414 58.100 -0.725 0.000 1.196 51 Y CB 0.801 38.575 38.460 -1.143 0.000 1.167 51 Y HN 0.278 nan 8.280 nan 0.000 0.509 52 L N 2.538 123.570 121.223 -0.318 0.000 2.309 52 L HA 0.399 4.696 4.340 -0.071 0.000 0.282 52 L C 0.529 177.306 176.870 -0.156 0.000 1.036 52 L CA -0.237 54.457 54.840 -0.244 0.000 0.806 52 L CB 1.682 43.576 42.059 -0.276 0.000 1.220 52 L HN 0.649 nan 8.230 nan 0.000 0.429 53 S N -0.576 115.074 115.700 -0.083 0.000 2.679 53 S HA 0.058 4.486 4.470 -0.071 0.000 0.258 53 S C 0.324 174.928 174.600 0.006 0.000 1.068 53 S CA -0.315 57.868 58.200 -0.029 0.000 1.115 53 S CB 0.746 63.963 63.200 0.028 0.000 1.078 53 S HN 0.765 nan 8.310 nan 0.000 0.603 54 S N 1.126 116.829 115.700 0.004 0.000 2.565 54 S HA 0.403 4.830 4.470 -0.071 0.000 0.290 54 S C 0.787 175.413 174.600 0.043 0.000 1.150 54 S CA -0.515 57.707 58.200 0.038 0.000 1.058 54 S CB 1.474 64.696 63.200 0.037 0.000 1.032 54 S HN 0.128 nan 8.310 nan 0.000 0.510 55 Q N 1.878 121.723 119.800 0.076 0.000 2.135 55 Q HA -0.208 4.090 4.340 -0.071 0.000 0.204 55 Q C 2.113 178.149 176.000 0.059 0.000 0.981 55 Q CA 1.685 57.538 55.803 0.084 0.000 0.856 55 Q CB -0.313 28.476 28.738 0.085 0.000 0.902 55 Q HN 0.922 nan 8.270 nan 0.000 0.425 56 R N -0.132 120.396 120.500 0.045 0.000 2.096 56 R HA -0.142 4.155 4.340 -0.071 0.000 0.240 56 R C 2.440 178.760 176.300 0.034 0.000 1.139 56 R CA 1.634 57.759 56.100 0.043 0.000 0.952 56 R CB -0.249 30.077 30.300 0.044 0.000 0.854 56 R HN 0.323 nan 8.270 nan 0.000 0.436 57 L N 0.022 121.254 121.223 0.014 0.000 2.162 57 L HA -0.022 4.275 4.340 -0.071 0.000 0.205 57 L C 2.396 179.217 176.870 -0.080 0.000 1.086 57 L CA 0.605 55.433 54.840 -0.021 0.000 0.778 57 L CB -0.181 41.853 42.059 -0.041 0.000 0.928 57 L HN 0.230 nan 8.230 nan 0.000 0.446 58 I N 0.702 121.228 120.570 -0.073 0.000 2.493 58 I HA -0.276 3.851 4.170 -0.071 0.000 0.254 58 I C 2.661 178.726 176.117 -0.085 0.000 1.160 58 I CA 1.155 62.392 61.300 -0.105 0.000 1.445 58 I CB -0.265 37.697 38.000 -0.063 0.000 1.086 58 I HN 0.344 nan 8.210 nan 0.000 0.433 59 K N 1.236 121.635 120.400 -0.001 0.000 2.097 59 K HA -0.186 4.092 4.320 -0.071 0.000 0.205 59 K C 1.627 178.200 176.600 -0.045 0.000 1.050 59 K CA 1.494 57.799 56.287 0.030 0.000 0.938 59 K CB -0.310 32.292 32.500 0.170 0.000 0.718 59 K HN 0.349 nan 8.250 nan 0.000 0.442 60 E N 0.664 120.855 120.200 -0.016 0.000 2.107 60 E HA -0.077 4.230 4.350 -0.071 0.000 0.191 60 E C 2.080 178.676 176.600 -0.006 0.000 0.982 60 E CA 0.823 57.244 56.400 0.035 0.000 0.809 60 E CB -0.052 29.688 29.700 0.067 0.000 0.756 60 E HN 0.524 nan 8.360 nan 0.000 0.459 61 A N 0.442 123.108 122.820 -0.256 0.000 2.015 61 A HA -0.155 4.122 4.320 -0.071 0.000 0.219 61 A C 2.131 179.573 177.584 -0.237 0.000 1.163 61 A CA 0.834 52.520 52.037 -0.584 0.000 0.646 61 A CB -0.444 18.200 19.000 -0.594 0.000 0.806 61 A HN 0.338 nan 8.150 nan 0.000 0.448 62 C N 0.597 119.772 119.300 -0.208 0.000 2.576 62 C HA 0.097 4.515 4.460 -0.071 0.000 0.267 62 C C 0.767 175.684 174.990 -0.122 0.000 1.364 62 C CA -0.541 58.332 59.018 -0.241 0.000 1.723 62 C CB -1.566 25.752 27.740 -0.702 0.000 1.778 62 C HN 0.541 nan 8.230 nan 0.000 0.572 63 D N 1.450 121.867 120.400 0.028 0.000 2.338 63 D HA 0.030 4.627 4.640 -0.071 0.000 0.255 63 D C 0.955 177.310 176.300 0.093 0.000 1.237 63 D CA 0.255 54.306 54.000 0.086 0.000 0.883 63 D CB 0.450 41.323 40.800 0.122 0.000 1.087 63 D HN 0.460 nan 8.370 nan 0.000 0.485 64 E N 1.344 121.572 120.200 0.046 0.000 2.418 64 E HA -0.118 4.190 4.350 -0.071 0.000 0.197 64 E C 1.671 178.257 176.600 -0.025 0.000 1.026 64 E CA 0.515 56.921 56.400 0.010 0.000 0.862 64 E CB 0.174 29.878 29.700 0.007 0.000 0.799 64 E HN 0.521 nan 8.360 nan 0.000 0.518 65 S N 0.324 116.010 115.700 -0.023 0.000 2.489 65 S HA -0.001 4.427 4.470 -0.071 0.000 0.228 65 S C 1.804 176.327 174.600 -0.129 0.000 0.995 65 S CA 0.305 58.475 58.200 -0.050 0.000 0.934 65 S CB 0.163 63.347 63.200 -0.026 0.000 0.771 65 S HN 0.150 nan 8.310 nan 0.000 0.522 66 R N -0.997 119.385 120.500 -0.196 0.000 2.257 66 R HA 0.431 4.728 4.340 -0.071 0.000 0.195 66 R C -0.792 174.984 176.300 -0.873 0.000 0.921 66 R CA 0.272 56.072 56.100 -0.500 0.000 1.069 66 R CB 0.455 30.444 30.300 -0.519 0.000 1.115 66 R HN 0.382 nan 8.270 nan 0.000 0.571 67 F N -0.216 119.638 119.950 -0.160 0.000 2.588 67 F HA 0.377 4.862 4.527 -0.070 0.000 0.310 67 F C -0.434 175.174 175.800 -0.319 0.000 1.082 67 F CA -1.297 56.545 58.000 -0.264 0.000 0.929 67 F CB 1.960 40.844 39.000 -0.192 0.000 1.254 67 F HN -0.246 nan 8.300 nan 0.000 0.455 68 D N 0.744 120.911 120.400 -0.388 0.000 2.531 68 D HA 0.265 4.862 4.640 -0.071 0.000 0.244 68 D C -1.236 174.944 176.300 -0.200 0.000 1.090 68 D CA -0.864 52.940 54.000 -0.328 0.000 0.989 68 D CB 2.006 42.598 40.800 -0.346 0.000 1.433 68 D HN 0.500 nan 8.370 nan 0.000 0.492 69 K N 1.348 121.717 120.400 -0.052 0.000 2.448 69 K HA 0.149 4.427 4.320 -0.071 0.000 0.278 69 K C -0.486 176.238 176.600 0.206 0.000 1.009 69 K CA -0.226 56.070 56.287 0.015 0.000 0.995 69 K CB 0.341 32.770 32.500 -0.118 0.000 0.917 69 K HN 0.335 nan 8.250 nan 0.000 0.481 70 N N 3.764 122.556 118.700 0.154 0.000 2.443 70 N HA 0.219 4.916 4.740 -0.071 0.000 0.295 70 N C -1.233 174.129 175.510 -0.246 0.000 1.076 70 N CA -0.613 52.526 53.050 0.149 0.000 0.919 70 N CB 0.823 39.428 38.487 0.197 0.000 1.176 70 N HN 0.525 nan 8.380 nan 0.000 0.487 71 L N 2.707 123.546 121.223 -0.641 0.000 2.342 71 L HA 0.248 4.546 4.340 -0.071 0.000 0.285 71 L C 0.788 177.444 176.870 -0.356 0.000 1.095 71 L CA -0.583 53.856 54.840 -0.669 0.000 0.843 71 L CB 0.092 41.536 42.059 -1.025 0.000 1.201 71 L HN 0.655 nan 8.230 nan 0.000 0.445 72 S N 1.552 117.087 115.700 -0.275 0.000 2.606 72 S HA -0.007 4.421 4.470 -0.071 0.000 0.257 72 S C 0.832 175.291 174.600 -0.237 0.000 1.327 72 S CA -0.436 57.645 58.200 -0.197 0.000 0.984 72 S CB 1.158 64.262 63.200 -0.159 0.000 0.941 72 S HN 0.617 nan 8.310 nan 0.000 0.576 73 Q N 0.917 120.585 119.800 -0.219 0.000 2.124 73 Q HA -0.023 4.274 4.340 -0.071 0.000 0.202 73 Q C 2.209 177.976 176.000 -0.387 0.000 0.977 73 Q CA 2.190 57.772 55.803 -0.368 0.000 0.850 73 Q CB -1.176 27.376 28.738 -0.310 0.000 0.901 73 Q HN 0.901 nan 8.270 nan 0.000 0.429 74 A N 0.075 122.802 122.820 -0.155 0.000 1.908 74 A HA -0.150 4.127 4.320 -0.071 0.000 0.218 74 A C 2.099 179.641 177.584 -0.069 0.000 1.181 74 A CA 1.452 53.481 52.037 -0.014 0.000 0.627 74 A CB -0.750 18.271 19.000 0.036 0.000 0.818 74 A HN 0.460 nan 8.150 nan 0.000 0.445 75 L N -0.992 120.114 121.223 -0.195 0.000 2.093 75 L HA -0.178 4.119 4.340 -0.071 0.000 0.208 75 L C 2.555 179.267 176.870 -0.262 0.000 1.085 75 L CA 1.597 56.272 54.840 -0.275 0.000 0.755 75 L CB -0.433 41.373 42.059 -0.421 0.000 0.904 75 L HN 0.391 nan 8.230 nan 0.000 0.435 76 K N -0.550 119.674 120.400 -0.293 0.000 2.097 76 K HA -0.142 4.135 4.320 -0.071 0.000 0.206 76 K C 2.022 178.544 176.600 -0.129 0.000 1.049 76 K CA 1.244 57.376 56.287 -0.259 0.000 0.933 76 K CB -0.129 32.177 32.500 -0.323 0.000 0.717 76 K HN 0.073 nan 8.250 nan 0.000 0.442 77 F N 0.606 120.507 119.950 -0.081 0.000 2.146 77 F HA -0.129 4.355 4.527 -0.072 0.000 0.298 77 F C 2.236 177.987 175.800 -0.081 0.000 1.096 77 F CA 0.509 58.486 58.000 -0.037 0.000 1.275 77 F CB -0.891 38.101 39.000 -0.013 0.000 1.008 77 F HN -0.254 nan 8.300 nan 0.000 0.480 78 V N 0.091 120.009 119.914 0.006 0.000 2.594 78 V HA -0.258 3.820 4.120 -0.071 0.000 0.253 78 V C 2.479 178.189 176.094 -0.641 0.000 1.069 78 V CA 1.695 63.776 62.300 -0.365 0.000 1.082 78 V CB -0.747 31.012 31.823 -0.106 0.000 0.680 78 V HN 0.218 nan 8.190 nan 0.000 0.469 79 R N 0.318 120.619 120.500 -0.331 0.000 2.193 79 R HA -0.179 4.118 4.340 -0.071 0.000 0.229 79 R C 1.802 177.945 176.300 -0.262 0.000 1.110 79 R CA 1.510 57.428 56.100 -0.304 0.000 0.988 79 R CB -0.312 29.858 30.300 -0.218 0.000 0.871 79 R HN 0.481 nan 8.270 nan 0.000 0.458 80 D N -0.204 120.114 120.400 -0.136 0.000 2.182 80 D HA -0.188 4.409 4.640 -0.071 0.000 0.201 80 D C 1.245 177.541 176.300 -0.007 0.000 0.986 80 D CA 1.516 55.533 54.000 0.028 0.000 0.847 80 D CB -0.029 40.965 40.800 0.323 0.000 0.942 80 D HN 0.529 nan 8.370 nan 0.000 0.467 81 F N -2.249 117.713 119.950 0.020 0.000 2.752 81 F HA 0.571 5.055 4.527 -0.072 0.000 0.310 81 F C 1.748 177.592 175.800 0.072 0.000 1.097 81 F CA -0.270 57.736 58.000 0.009 0.000 1.238 81 F CB -0.137 38.816 39.000 -0.078 0.000 1.061 81 F HN -0.113 nan 8.300 nan 0.000 0.591 82 A N 0.858 123.502 122.820 -0.294 0.000 2.267 82 A HA 0.586 4.864 4.320 -0.071 0.000 0.213 82 A C 1.872 179.193 177.584 -0.437 0.000 1.192 82 A CA 0.548 52.507 52.037 -0.131 0.000 0.851 82 A CB -1.188 17.741 19.000 -0.118 0.000 0.881 82 A HN 0.705 nan 8.150 nan 0.000 0.494 83 G N 1.356 109.702 108.800 -0.757 0.000 2.614 83 G HA2 -0.388 3.530 3.960 -0.071 0.000 0.303 83 G HA3 -0.388 3.530 3.960 -0.071 0.000 0.303 83 G C 0.191 174.759 174.900 -0.553 0.000 1.270 83 G CA 0.613 45.049 45.100 -1.107 0.000 0.988 83 G HN 0.950 nan 8.290 nan 0.000 0.551 84 D N 1.517 121.654 120.400 -0.437 0.000 2.706 84 D HA 0.466 5.063 4.640 -0.071 0.000 0.236 84 D C 1.051 177.357 176.300 0.010 0.000 1.231 84 D CA 0.725 54.664 54.000 -0.103 0.000 0.828 84 D CB -0.418 40.390 40.800 0.013 0.000 1.015 84 D HN 0.803 nan 8.370 nan 0.000 0.484 85 G N -0.138 108.651 108.800 -0.019 0.000 2.651 85 G HA2 0.252 4.169 3.960 -0.071 0.000 0.260 85 G HA3 0.252 4.169 3.960 -0.071 0.000 0.260 85 G C 1.065 176.044 174.900 0.132 0.000 1.216 85 G CA -0.738 44.401 45.100 0.065 0.000 0.913 85 G HN 0.254 nan 8.290 nan 0.000 0.535 86 L N -0.723 120.606 121.223 0.177 0.000 2.079 86 L HA -0.084 4.213 4.340 -0.071 0.000 0.210 86 L C 2.461 179.559 176.870 0.381 0.000 1.081 86 L CA 1.046 56.081 54.840 0.326 0.000 0.752 86 L CB -0.341 41.894 42.059 0.292 0.000 0.896 86 L HN 0.532 nan 8.230 nan 0.000 0.433 87 F N 0.855 120.864 119.950 0.097 0.000 2.325 87 F HA -0.114 4.370 4.527 -0.072 0.000 0.299 87 F C 2.157 177.928 175.800 -0.048 0.000 1.090 87 F CA 1.458 59.482 58.000 0.041 0.000 1.392 87 F CB -0.129 38.893 39.000 0.037 0.000 1.053 87 F HN 0.046 nan 8.300 nan 0.000 0.521 88 T N -2.373 112.169 114.554 -0.019 0.000 3.215 88 T HA 0.358 4.665 4.350 -0.071 0.000 0.271 88 T C 0.319 174.870 174.700 -0.249 0.000 1.012 88 T CA -0.271 61.685 62.100 -0.239 0.000 0.899 88 T CB -0.343 68.398 68.868 -0.212 0.000 1.089 88 T HN -0.019 nan 8.240 nan 0.000 0.552 89 S N 0.779 116.392 115.700 -0.144 0.000 2.593 89 S HA 0.584 5.012 4.470 -0.071 0.000 0.297 89 S C -0.716 173.765 174.600 -0.199 0.000 1.112 89 S CA -0.973 57.173 58.200 -0.089 0.000 1.043 89 S CB 0.746 64.055 63.200 0.180 0.000 1.054 89 S HN 0.534 nan 8.310 nan 0.000 0.516 90 W N 1.188 122.465 121.300 -0.038 0.000 2.170 90 W HA 0.160 4.778 4.660 -0.070 0.000 0.336 90 W C 1.719 178.150 176.519 -0.146 0.000 1.283 90 W CA -0.162 57.143 57.345 -0.068 0.000 1.224 90 W CB 0.015 29.475 29.460 -0.000 0.000 1.132 90 W HN 0.632 nan 8.180 nan 0.000 0.571 91 T N 0.539 115.047 114.554 -0.076 0.000 2.833 91 T HA -0.239 4.069 4.350 -0.071 0.000 0.269 91 T C 1.069 175.626 174.700 -0.238 0.000 1.054 91 T CA 1.639 63.423 62.100 -0.526 0.000 1.135 91 T CB -0.346 68.136 68.868 -0.643 0.000 0.869 91 T HN 0.405 nan 8.240 nan 0.000 0.466 92 H N 0.635 119.778 119.070 0.121 0.000 2.551 92 H HA 0.247 4.760 4.556 -0.071 0.000 0.266 92 H C 0.765 176.189 175.328 0.159 0.000 0.977 92 H CA 0.134 56.255 56.048 0.123 0.000 1.163 92 H CB 0.058 29.848 29.762 0.048 0.000 1.381 92 H HN 0.415 nan 8.280 nan 0.000 0.581 93 E N 1.468 121.841 120.200 0.289 0.000 2.376 93 E HA -0.052 4.255 4.350 -0.071 0.000 0.266 93 E C 1.142 177.887 176.600 0.240 0.000 1.009 93 E CA -0.143 56.409 56.400 0.252 0.000 0.902 93 E CB 1.055 30.917 29.700 0.270 0.000 0.972 93 E HN 0.348 nan 8.360 nan 0.000 0.439 94 K N 3.983 124.487 120.400 0.175 0.000 2.044 94 K HA -0.287 3.990 4.320 -0.071 0.000 0.210 94 K C 1.039 177.724 176.600 0.143 0.000 1.049 94 K CA 2.017 58.391 56.287 0.145 0.000 0.927 94 K CB -0.052 32.510 32.500 0.104 0.000 0.713 94 K HN 0.486 nan 8.250 nan 0.000 0.443 95 N N -0.622 118.162 118.700 0.141 0.000 2.443 95 N HA -0.173 4.524 4.740 -0.071 0.000 0.184 95 N C 1.338 176.921 175.510 0.121 0.000 1.037 95 N CA 0.834 53.953 53.050 0.115 0.000 0.896 95 N CB -0.116 38.440 38.487 0.115 0.000 0.959 95 N HN 0.378 nan 8.380 nan 0.000 0.442 96 W N 2.398 123.742 121.300 0.073 0.000 2.380 96 W HA -0.119 4.499 4.660 -0.071 0.000 0.317 96 W C 2.352 178.923 176.519 0.087 0.000 1.196 96 W CA 1.272 58.657 57.345 0.068 0.000 1.307 96 W CB -0.272 29.212 29.460 0.039 0.000 1.157 96 W HN -0.214 nan 8.180 nan 0.000 0.483 97 K N 1.001 121.434 120.400 0.055 0.000 2.063 97 K HA -0.178 4.100 4.320 -0.071 0.000 0.208 97 K C 2.004 178.501 176.600 -0.172 0.000 1.048 97 K CA 1.949 58.144 56.287 -0.154 0.000 0.928 97 K CB -0.463 32.119 32.500 0.137 0.000 0.713 97 K HN 0.092 nan 8.250 nan 0.000 0.442 98 K N -0.586 119.774 120.400 -0.068 0.000 1.985 98 K HA -0.097 4.180 4.320 -0.071 0.000 0.210 98 K C 2.101 178.650 176.600 -0.085 0.000 1.047 98 K CA 1.487 57.749 56.287 -0.042 0.000 0.932 98 K CB -0.329 32.173 32.500 0.003 0.000 0.716 98 K HN 0.222 nan 8.250 nan 0.000 0.439 99 A N 0.676 123.431 122.820 -0.109 0.000 1.933 99 A HA -0.226 4.052 4.320 -0.071 0.000 0.218 99 A C 1.932 179.426 177.584 -0.151 0.000 1.175 99 A CA 1.915 53.900 52.037 -0.086 0.000 0.628 99 A CB -0.800 18.174 19.000 -0.044 0.000 0.814 99 A HN 0.468 nan 8.150 nan 0.000 0.444 100 H N 0.569 119.342 119.070 -0.495 0.000 2.290 100 H HA -0.131 4.382 4.556 -0.071 0.000 0.298 100 H C 1.997 177.165 175.328 -0.268 0.000 1.087 100 H CA 2.272 57.996 56.048 -0.539 0.000 1.291 100 H CB -0.127 28.901 29.762 -1.223 0.000 1.369 100 H HN 0.411 nan 8.280 nan 0.000 0.492 101 N N 0.255 118.828 118.700 -0.213 0.000 2.084 101 N HA -0.131 4.566 4.740 -0.071 0.000 0.190 101 N C 2.156 177.593 175.510 -0.122 0.000 1.030 101 N CA 1.604 54.567 53.050 -0.146 0.000 0.849 101 N CB -0.285 38.174 38.487 -0.046 0.000 1.012 101 N HN 0.461 nan 8.380 nan 0.000 0.423 102 I N 0.423 120.944 120.570 -0.081 0.000 2.252 102 I HA -0.183 3.945 4.170 -0.071 0.000 0.245 102 I C 1.806 177.906 176.117 -0.028 0.000 1.102 102 I CA 0.901 62.179 61.300 -0.037 0.000 1.385 102 I CB -0.064 37.936 38.000 -0.002 0.000 1.064 102 I HN 0.050 nan 8.210 nan 0.000 0.414 103 L N -0.374 120.843 121.223 -0.009 0.000 2.375 103 L HA -0.025 4.272 4.340 -0.071 0.000 0.215 103 L C 2.338 179.262 176.870 0.091 0.000 1.108 103 L CA 0.184 55.082 54.840 0.097 0.000 0.830 103 L CB -0.141 42.084 42.059 0.275 0.000 0.959 103 L HN 0.239 nan 8.230 nan 0.000 0.457 104 L N 0.894 122.073 121.223 -0.074 0.000 1.991 104 L HA -0.222 4.075 4.340 -0.071 0.000 0.221 104 L C -0.108 176.753 176.870 -0.016 0.000 1.079 104 L CA 2.049 56.833 54.840 -0.094 0.000 0.778 104 L CB -1.512 40.401 42.059 -0.244 0.000 0.893 104 L HN 0.274 nan 8.230 nan 0.000 0.437 105 P HA -0.085 nan 4.420 nan 0.000 0.220 105 P C 1.338 178.553 177.300 -0.140 0.000 1.148 105 P CA 1.210 64.258 63.100 -0.087 0.000 0.803 105 P CB 0.006 31.645 31.700 -0.101 0.000 0.782 106 S N -1.508 114.062 115.700 -0.217 0.000 2.607 106 S HA 0.084 4.512 4.470 -0.071 0.000 0.224 106 S C 0.830 175.261 174.600 -0.282 0.000 0.969 106 S CA 0.459 58.434 58.200 -0.376 0.000 0.927 106 S CB -0.745 62.105 63.200 -0.582 0.000 0.772 106 S HN 0.109 nan 8.310 nan 0.000 0.533 107 F N 1.534 121.478 119.950 -0.011 0.000 2.706 107 F HA 0.257 4.741 4.527 -0.071 0.000 0.313 107 F C 1.325 177.145 175.800 0.033 0.000 1.096 107 F CA -0.648 57.371 58.000 0.032 0.000 1.219 107 F CB 0.027 38.995 39.000 -0.054 0.000 1.051 107 F HN 0.034 nan 8.300 nan 0.000 0.568 108 S N -0.480 115.296 115.700 0.126 0.000 2.596 108 S HA 0.011 4.438 4.470 -0.071 0.000 0.260 108 S C 1.375 176.024 174.600 0.081 0.000 1.336 108 S CA -0.372 57.873 58.200 0.075 0.000 0.993 108 S CB 0.898 64.107 63.200 0.015 0.000 0.923 108 S HN 0.261 nan 8.310 nan 0.000 0.567 109 Q N 0.569 120.410 119.800 0.070 0.000 2.096 109 Q HA -0.178 4.119 4.340 -0.071 0.000 0.204 109 Q C 2.130 178.166 176.000 0.060 0.000 0.982 109 Q CA 2.034 57.893 55.803 0.093 0.000 0.850 109 Q CB -0.537 28.258 28.738 0.095 0.000 0.901 109 Q HN 0.759 nan 8.270 nan 0.000 0.422 110 Q N -0.448 119.351 119.800 -0.002 0.000 2.135 110 Q HA -0.130 4.168 4.340 -0.071 0.000 0.204 110 Q C 1.949 177.837 176.000 -0.186 0.000 0.981 110 Q CA 1.638 57.383 55.803 -0.096 0.000 0.856 110 Q CB -0.572 28.115 28.738 -0.086 0.000 0.902 110 Q HN 0.543 nan 8.270 nan 0.000 0.425 111 A N 0.347 123.079 122.820 -0.146 0.000 2.119 111 A HA -0.087 4.190 4.320 -0.071 0.000 0.217 111 A C 1.949 179.342 177.584 -0.318 0.000 1.153 111 A CA 0.769 52.656 52.037 -0.250 0.000 0.692 111 A CB -0.254 18.644 19.000 -0.170 0.000 0.799 111 A HN 0.191 nan 8.150 nan 0.000 0.458 112 M N -0.043 119.489 119.600 -0.113 0.000 2.296 112 M HA -0.106 4.331 4.480 -0.071 0.000 0.265 112 M C 1.664 177.814 176.300 -0.249 0.000 1.064 112 M CA 1.267 56.525 55.300 -0.070 0.000 1.109 112 M CB -1.126 31.422 32.600 -0.087 0.000 1.396 112 M HN 0.418 nan 8.290 nan 0.000 0.430 113 K N 0.017 120.113 120.400 -0.506 0.000 2.074 113 K HA -0.124 4.154 4.320 -0.071 0.000 0.209 113 K C 2.052 178.455 176.600 -0.329 0.000 1.048 113 K CA 1.498 57.402 56.287 -0.638 0.000 0.926 113 K CB -0.600 31.448 32.500 -0.753 0.000 0.713 113 K HN 0.490 nan 8.250 nan 0.000 0.444 114 G N -0.519 108.045 108.800 -0.394 0.000 2.572 114 G HA2 -0.154 3.763 3.960 -0.071 0.000 0.216 114 G HA3 -0.154 3.763 3.960 -0.071 0.000 0.216 114 G C 0.798 175.522 174.900 -0.293 0.000 1.133 114 G CA 0.313 45.203 45.100 -0.350 0.000 0.791 114 G HN 0.228 nan 8.290 nan 0.000 0.538 115 Y N -1.145 119.150 120.300 -0.008 0.000 2.510 115 Y HA 0.175 4.682 4.550 -0.071 0.000 0.273 115 Y C 2.252 178.160 175.900 0.013 0.000 1.119 115 Y CA -0.363 57.741 58.100 0.007 0.000 1.286 115 Y CB -0.643 37.819 38.460 0.002 0.000 1.061 115 Y HN 0.362 nan 8.280 nan 0.000 0.542 116 H N 0.710 119.825 119.070 0.074 0.000 2.319 116 H HA -0.225 4.289 4.556 -0.071 0.000 0.297 116 H C 2.280 177.676 175.328 0.114 0.000 1.097 116 H CA 2.077 58.212 56.048 0.145 0.000 1.285 116 H CB -0.093 29.789 29.762 0.200 0.000 1.368 116 H HN 0.244 nan 8.280 nan 0.000 0.495 117 A N 0.465 123.341 122.820 0.093 0.000 1.908 117 A HA -0.195 4.082 4.320 -0.071 0.000 0.218 117 A C 2.345 179.915 177.584 -0.024 0.000 1.181 117 A CA 1.976 54.027 52.037 0.022 0.000 0.627 117 A CB -0.460 18.572 19.000 0.053 0.000 0.818 117 A HN 0.456 nan 8.150 nan 0.000 0.445 118 M N -0.995 118.614 119.600 0.015 0.000 2.200 118 M HA -0.011 4.426 4.480 -0.071 0.000 0.265 118 M C 2.261 178.553 176.300 -0.013 0.000 1.066 118 M CA 1.206 56.513 55.300 0.013 0.000 1.127 118 M CB -1.163 31.466 32.600 0.049 0.000 1.379 118 M HN 0.468 nan 8.290 nan 0.000 0.420 119 M N -0.629 118.947 119.600 -0.041 0.000 2.117 119 M HA -0.173 4.265 4.480 -0.071 0.000 0.262 119 M C 2.211 178.443 176.300 -0.113 0.000 1.065 119 M CA 1.272 56.527 55.300 -0.076 0.000 1.114 119 M CB -0.736 31.805 32.600 -0.099 0.000 1.361 119 M HN 0.039 nan 8.290 nan 0.000 0.408 120 V N 0.876 120.667 119.914 -0.205 0.000 2.332 120 V HA -0.303 3.774 4.120 -0.071 0.000 0.248 120 V C 2.243 178.288 176.094 -0.081 0.000 1.055 120 V CA 2.159 64.356 62.300 -0.171 0.000 1.038 120 V CB -0.815 30.884 31.823 -0.206 0.000 0.651 120 V HN 0.534 nan 8.190 nan 0.000 0.450 121 D N 0.365 120.734 120.400 -0.053 0.000 2.106 121 D HA -0.198 4.400 4.640 -0.071 0.000 0.191 121 D C 2.038 178.337 176.300 -0.002 0.000 0.997 121 D CA 1.808 55.796 54.000 -0.021 0.000 0.834 121 D CB -0.038 40.757 40.800 -0.008 0.000 0.956 121 D HN 0.326 nan 8.370 nan 0.000 0.448 122 I N 1.343 121.927 120.570 0.023 0.000 2.315 122 I HA -0.138 3.989 4.170 -0.071 0.000 0.248 122 I C 2.729 178.862 176.117 0.027 0.000 1.117 122 I CA 0.821 62.171 61.300 0.084 0.000 1.404 122 I CB -1.716 36.362 38.000 0.130 0.000 1.071 122 I HN -0.010 nan 8.210 nan 0.000 0.419 123 A N 0.890 123.692 122.820 -0.030 0.000 1.902 123 A HA -0.126 4.152 4.320 -0.071 0.000 0.217 123 A C 2.564 180.057 177.584 -0.151 0.000 1.181 123 A CA 1.678 53.665 52.037 -0.083 0.000 0.623 123 A CB -0.952 18.004 19.000 -0.074 0.000 0.818 123 A HN 0.238 nan 8.150 nan 0.000 0.443 124 V N 0.151 119.991 119.914 -0.124 0.000 2.407 124 V HA -0.320 3.757 4.120 -0.071 0.000 0.248 124 V C 2.629 178.595 176.094 -0.213 0.000 1.055 124 V CA 2.220 64.429 62.300 -0.152 0.000 1.049 124 V CB -0.909 30.853 31.823 -0.101 0.000 0.662 124 V HN 0.652 nan 8.190 nan 0.000 0.455 125 Q N -0.668 119.010 119.800 -0.203 0.000 2.084 125 Q HA -0.194 4.103 4.340 -0.071 0.000 0.202 125 Q C 2.353 177.923 176.000 -0.717 0.000 0.978 125 Q CA 1.511 57.122 55.803 -0.321 0.000 0.844 125 Q CB -0.332 28.333 28.738 -0.121 0.000 0.898 125 Q HN 0.491 nan 8.270 nan 0.000 0.426 126 L N 0.781 121.519 121.223 -0.809 0.000 2.017 126 L HA -0.140 4.157 4.340 -0.071 0.000 0.208 126 L C 2.171 178.519 176.870 -0.870 0.000 1.073 126 L CA 1.615 55.813 54.840 -1.071 0.000 0.745 126 L CB -0.755 40.883 42.059 -0.702 0.000 0.894 126 L HN 0.095 nan 8.230 nan 0.000 0.432 127 V N 0.407 120.003 119.914 -0.529 0.000 2.343 127 V HA -0.257 3.821 4.120 -0.071 0.000 0.247 127 V C 2.802 178.832 176.094 -0.106 0.000 1.051 127 V CA 1.478 63.639 62.300 -0.233 0.000 1.036 127 V CB -0.616 31.112 31.823 -0.160 0.000 0.654 127 V HN 0.502 nan 8.190 nan 0.000 0.451 128 Q N 0.097 119.768 119.800 -0.215 0.000 2.096 128 Q HA -0.264 4.033 4.340 -0.071 0.000 0.204 128 Q C 2.336 178.262 176.000 -0.124 0.000 0.982 128 Q CA 1.831 57.547 55.803 -0.145 0.000 0.850 128 Q CB -0.336 28.305 28.738 -0.162 0.000 0.901 128 Q HN 0.653 nan 8.270 nan 0.000 0.422 129 K N -0.164 120.085 120.400 -0.252 0.000 2.032 129 K HA -0.184 4.093 4.320 -0.071 0.000 0.209 129 K C 1.789 178.440 176.600 0.085 0.000 1.048 129 K CA 1.461 57.656 56.287 -0.153 0.000 0.927 129 K CB -0.090 32.239 32.500 -0.285 0.000 0.712 129 K HN 0.159 nan 8.250 nan 0.000 0.441 130 W N 1.843 123.040 121.300 -0.171 0.000 2.402 130 W HA -0.060 4.558 4.660 -0.070 0.000 0.286 130 W C 1.967 178.469 176.519 -0.028 0.000 1.221 130 W CA 0.390 57.605 57.345 -0.217 0.000 1.257 130 W CB -0.566 28.565 29.460 -0.549 0.000 1.120 130 W HN 0.205 nan 8.180 nan 0.000 0.551 131 E N 0.059 120.479 120.200 0.367 0.000 2.153 131 E HA -0.141 4.166 4.350 -0.071 0.000 0.194 131 E C 1.777 178.453 176.600 0.127 0.000 0.988 131 E CA 1.028 57.603 56.400 0.293 0.000 0.811 131 E CB -0.296 29.487 29.700 0.137 0.000 0.746 131 E HN 0.371 nan 8.360 nan 0.000 0.466 132 R N 0.075 120.618 120.500 0.073 0.000 2.317 132 R HA 0.211 4.508 4.340 -0.071 0.000 0.208 132 R C 0.605 176.910 176.300 0.007 0.000 0.914 132 R CA -0.179 55.935 56.100 0.023 0.000 1.060 132 R CB 0.218 30.514 30.300 -0.007 0.000 1.015 132 R HN 0.022 nan 8.270 nan 0.000 0.498 133 L N 1.637 122.864 121.223 0.007 0.000 2.439 133 L HA 0.084 4.381 4.340 -0.071 0.000 0.269 133 L C 0.518 177.364 176.870 -0.039 0.000 1.179 133 L CA -0.244 54.573 54.840 -0.039 0.000 0.828 133 L CB 0.365 42.367 42.059 -0.095 0.000 1.106 133 L HN 0.159 nan 8.230 nan 0.000 0.467 134 N N 1.018 119.691 118.700 -0.046 0.000 2.379 134 N HA 0.132 4.830 4.740 -0.071 0.000 0.260 134 N C 0.777 176.255 175.510 -0.052 0.000 1.254 134 N CA 0.124 53.151 53.050 -0.038 0.000 0.958 134 N CB 0.960 39.428 38.487 -0.031 0.000 1.208 134 N HN 0.713 nan 8.380 nan 0.000 0.532 135 A N 0.209 123.004 122.820 -0.042 0.000 1.972 135 A HA -0.142 4.135 4.320 -0.071 0.000 0.219 135 A C 1.564 179.115 177.584 -0.056 0.000 1.169 135 A CA 2.196 54.203 52.037 -0.049 0.000 0.635 135 A CB -1.251 17.729 19.000 -0.033 0.000 0.810 135 A HN 0.838 nan 8.150 nan 0.000 0.446 136 D N -0.179 120.195 120.400 -0.043 0.000 2.344 136 D HA 0.396 4.993 4.640 -0.071 0.000 0.242 136 D C 0.361 176.642 176.300 -0.033 0.000 1.159 136 D CA 0.552 54.532 54.000 -0.032 0.000 0.859 136 D CB -0.231 40.559 40.800 -0.018 0.000 0.925 136 D HN 0.736 nan 8.370 nan 0.000 0.510 137 E N -0.623 119.535 120.200 -0.070 0.000 2.378 137 E HA 0.575 4.883 4.350 -0.071 0.000 0.265 137 E C -0.163 176.356 176.600 -0.135 0.000 0.932 137 E CA -0.858 55.483 56.400 -0.098 0.000 0.795 137 E CB 1.990 31.606 29.700 -0.141 0.000 1.296 137 E HN 0.605 nan 8.360 nan 0.000 0.438 138 H N -0.774 118.158 119.070 -0.230 0.000 2.941 138 H HA 0.577 5.091 4.556 -0.068 0.000 0.344 138 H C -1.035 174.107 175.328 -0.310 0.000 1.235 138 H CA -0.976 54.873 56.048 -0.331 0.000 1.149 138 H CB 0.686 30.263 29.762 -0.308 0.000 1.885 138 H HN 0.354 nan 8.280 nan 0.000 0.558 139 I N 0.992 121.366 120.570 -0.327 0.000 2.412 139 I HA 0.140 4.267 4.170 -0.071 0.000 0.296 139 I C -0.167 175.819 176.117 -0.219 0.000 0.987 139 I CA -0.541 60.498 61.300 -0.434 0.000 1.180 139 I CB 1.902 39.395 38.000 -0.844 0.000 1.340 139 I HN 0.478 nan 8.210 nan 0.000 0.455 140 E N 5.182 125.291 120.200 -0.151 0.000 1.993 140 E HA 0.151 4.459 4.350 -0.071 0.000 0.271 140 E C 0.668 177.224 176.600 -0.072 0.000 1.008 140 E CA -0.295 56.056 56.400 -0.082 0.000 0.814 140 E CB 1.395 31.077 29.700 -0.030 0.000 1.098 140 E HN 0.438 nan 8.360 nan 0.000 0.407 141 V N 5.072 124.873 119.914 -0.188 0.000 2.220 141 V HA -0.212 3.865 4.120 -0.071 0.000 0.246 141 V C -0.865 175.250 176.094 0.036 0.000 1.049 141 V CA 1.806 64.043 62.300 -0.106 0.000 1.003 141 V CB -1.219 30.406 31.823 -0.329 0.000 0.634 141 V HN 0.578 nan 8.190 nan 0.000 0.444 142 P HA -0.140 nan 4.420 nan 0.000 0.216 142 P C 1.408 178.732 177.300 0.040 0.000 1.150 142 P CA 1.414 64.522 63.100 0.013 0.000 0.837 142 P CB -0.003 31.671 31.700 -0.044 0.000 0.786 143 E N -0.249 119.973 120.200 0.037 0.000 2.051 143 E HA -0.166 4.141 4.350 -0.071 0.000 0.192 143 E C 1.845 178.503 176.600 0.098 0.000 0.991 143 E CA 1.319 57.749 56.400 0.051 0.000 0.799 143 E CB -0.924 28.798 29.700 0.036 0.000 0.748 143 E HN 0.224 nan 8.360 nan 0.000 0.449 144 D N -0.708 119.796 120.400 0.174 0.000 2.183 144 D HA -0.065 4.533 4.640 -0.071 0.000 0.203 144 D C 1.675 178.126 176.300 0.252 0.000 0.969 144 D CA 0.698 54.876 54.000 0.297 0.000 0.842 144 D CB 0.023 41.112 40.800 0.482 0.000 0.957 144 D HN 0.109 nan 8.370 nan 0.000 0.484 145 M N 0.129 119.845 119.600 0.193 0.000 2.229 145 M HA -0.065 4.373 4.480 -0.071 0.000 0.264 145 M C 2.029 178.406 176.300 0.130 0.000 1.063 145 M CA 1.015 56.411 55.300 0.159 0.000 1.114 145 M CB -1.158 31.527 32.600 0.141 0.000 1.387 145 M HN -0.080 nan 8.290 nan 0.000 0.420 146 T N 0.235 114.849 114.554 0.100 0.000 2.821 146 T HA -0.062 4.245 4.350 -0.071 0.000 0.267 146 T C 2.005 176.738 174.700 0.055 0.000 1.046 146 T CA 0.971 63.129 62.100 0.098 0.000 1.139 146 T CB -0.092 68.831 68.868 0.092 0.000 0.871 146 T HN 0.362 nan 8.240 nan 0.000 0.454 147 R N 0.468 120.946 120.500 -0.036 0.000 2.083 147 R HA -0.067 4.230 4.340 -0.071 0.000 0.237 147 R C 2.477 178.643 176.300 -0.223 0.000 1.137 147 R CA 1.385 57.323 56.100 -0.270 0.000 0.951 147 R CB -0.722 29.160 30.300 -0.697 0.000 0.851 147 R HN 0.299 nan 8.270 nan 0.000 0.434 148 L N 0.880 122.119 121.223 0.026 0.000 1.994 148 L HA -0.194 4.103 4.340 -0.071 0.000 0.208 148 L C 2.548 179.512 176.870 0.157 0.000 1.071 148 L CA 2.410 57.364 54.840 0.190 0.000 0.745 148 L CB -0.677 41.531 42.059 0.249 0.000 0.892 148 L HN 0.318 nan 8.230 nan 0.000 0.431 149 T N -2.367 112.285 114.554 0.164 0.000 2.777 149 T HA -0.165 4.143 4.350 -0.071 0.000 0.266 149 T C 1.989 176.832 174.700 0.239 0.000 1.040 149 T CA 1.506 63.735 62.100 0.214 0.000 1.141 149 T CB -0.888 68.113 68.868 0.221 0.000 0.868 149 T HN 0.385 nan 8.240 nan 0.000 0.444 150 L N 1.101 122.442 121.223 0.198 0.000 1.989 150 L HA -0.124 4.174 4.340 -0.071 0.000 0.211 150 L C 2.753 179.806 176.870 0.305 0.000 1.071 150 L CA 1.970 56.922 54.840 0.187 0.000 0.749 150 L CB -0.686 41.378 42.059 0.009 0.000 0.890 150 L HN 0.217 nan 8.230 nan 0.000 0.431 151 D N -0.899 119.643 120.400 0.236 0.000 2.117 151 D HA -0.150 4.447 4.640 -0.071 0.000 0.197 151 D C 2.194 178.603 176.300 0.181 0.000 0.987 151 D CA 1.607 55.752 54.000 0.242 0.000 0.829 151 D CB -0.267 40.609 40.800 0.126 0.000 0.961 151 D HN 0.235 nan 8.370 nan 0.000 0.460 152 T N 0.592 115.261 114.554 0.192 0.000 2.708 152 T HA -0.083 4.225 4.350 -0.071 0.000 0.266 152 T C 2.163 177.023 174.700 0.267 0.000 1.037 152 T CA 0.676 62.892 62.100 0.194 0.000 1.146 152 T CB -0.262 68.726 68.868 0.199 0.000 0.865 152 T HN 0.157 nan 8.240 nan 0.000 0.435 153 I N 1.190 121.953 120.570 0.322 0.000 2.286 153 I HA -0.088 4.040 4.170 -0.071 0.000 0.248 153 I C 2.862 179.131 176.117 0.254 0.000 1.115 153 I CA 1.167 62.642 61.300 0.292 0.000 1.392 153 I CB -0.677 37.482 38.000 0.266 0.000 1.065 153 I HN 0.311 nan 8.210 nan 0.000 0.418 154 G N 0.834 109.780 108.800 0.244 0.000 2.421 154 G HA2 -0.180 3.738 3.960 -0.071 0.000 0.216 154 G HA3 -0.180 3.738 3.960 -0.071 0.000 0.216 154 G C 1.720 176.402 174.900 -0.363 0.000 1.171 154 G CA 0.344 45.380 45.100 -0.107 0.000 0.775 154 G HN 0.231 nan 8.290 nan 0.000 0.543 155 L N 0.011 121.126 121.223 -0.180 0.000 2.027 155 L HA -0.095 4.203 4.340 -0.071 0.000 0.206 155 L C 2.940 179.785 176.870 -0.041 0.000 1.074 155 L CA 1.194 55.940 54.840 -0.156 0.000 0.745 155 L CB -0.284 41.733 42.059 -0.071 0.000 0.898 155 L HN 0.289 nan 8.230 nan 0.000 0.433 156 C N -0.728 118.612 119.300 0.066 0.000 2.446 156 C HA 0.004 4.421 4.460 -0.071 0.000 0.279 156 C C 2.699 177.717 174.990 0.046 0.000 1.366 156 C CA 0.474 59.555 59.018 0.104 0.000 1.763 156 C CB -1.385 26.460 27.740 0.174 0.000 1.929 156 C HN 0.698 nan 8.230 nan 0.000 0.509 157 G N 0.557 109.419 108.800 0.103 0.000 2.395 157 G HA2 0.021 3.938 3.960 -0.071 0.000 0.214 157 G HA3 0.021 3.938 3.960 -0.071 0.000 0.214 157 G C 0.810 175.939 174.900 0.382 0.000 1.177 157 G CA 1.188 46.438 45.100 0.250 0.000 0.794 157 G HN 0.626 nan 8.290 nan 0.000 0.532 158 F N -2.196 117.759 119.950 0.009 0.000 2.790 158 F HA 0.427 4.911 4.527 -0.072 0.000 0.347 158 F C -0.009 175.780 175.800 -0.020 0.000 1.252 158 F CA -1.434 56.557 58.000 -0.014 0.000 1.109 158 F CB -1.348 37.623 39.000 -0.048 0.000 1.205 158 F HN 0.147 nan 8.300 nan 0.000 0.510 159 N N 1.206 119.811 118.700 -0.158 0.000 2.727 159 N HA -0.312 4.385 4.740 -0.071 0.000 0.249 159 N C -1.094 174.231 175.510 -0.308 0.000 1.048 159 N CA 0.451 53.391 53.050 -0.184 0.000 0.714 159 N CB -0.700 37.741 38.487 -0.078 0.000 0.959 159 N HN 0.691 nan 8.380 nan 0.000 0.544 160 Y N 0.437 120.266 120.300 -0.784 0.000 2.393 160 Y HA 0.473 4.980 4.550 -0.072 0.000 0.341 160 Y C -0.241 175.151 175.900 -0.847 0.000 0.988 160 Y CA -0.849 56.728 58.100 -0.872 0.000 1.078 160 Y CB 0.995 38.600 38.460 -1.424 0.000 1.203 160 Y HN -0.033 nan 8.280 nan 0.000 0.453 161 R N 5.889 125.712 120.500 -1.128 0.000 2.215 161 R HA 0.214 4.511 4.340 -0.071 0.000 0.336 161 R C -0.234 175.652 176.300 -0.690 0.000 0.996 161 R CA -0.336 55.331 56.100 -0.722 0.000 0.847 161 R CB 0.436 30.471 30.300 -0.442 0.000 1.127 161 R HN 0.737 nan 8.270 nan 0.000 0.465 162 F N 1.080 120.885 119.950 -0.241 0.000 2.407 162 F HA -0.035 4.450 4.527 -0.070 0.000 0.299 162 F C 0.841 176.639 175.800 -0.003 0.000 1.097 162 F CA 0.047 57.974 58.000 -0.120 0.000 1.422 162 F CB -0.087 38.866 39.000 -0.077 0.000 1.067 162 F HN 0.516 nan 8.300 nan 0.000 0.539 163 N N 0.159 118.937 118.700 0.130 0.000 2.727 163 N HA -0.203 4.494 4.740 -0.071 0.000 0.249 163 N C 1.029 176.681 175.510 0.237 0.000 1.048 163 N CA 0.854 54.031 53.050 0.211 0.000 0.714 163 N CB -1.413 37.125 38.487 0.085 0.000 0.959 163 N HN 0.164 nan 8.380 nan 0.000 0.544 164 S N -1.012 114.730 115.700 0.070 0.000 2.447 164 S HA -0.011 4.416 4.470 -0.071 0.000 0.233 164 S C 1.168 175.650 174.600 -0.197 0.000 1.006 164 S CA 0.555 58.692 58.200 -0.104 0.000 0.957 164 S CB -0.072 62.960 63.200 -0.280 0.000 0.773 164 S HN 0.420 nan 8.310 nan 0.000 0.507 165 F N -0.221 119.779 119.950 0.084 0.000 2.804 165 F HA 0.243 4.727 4.527 -0.072 0.000 0.303 165 F C 0.641 176.301 175.800 -0.234 0.000 1.154 165 F CA -0.232 57.722 58.000 -0.077 0.000 1.401 165 F CB -0.461 38.444 39.000 -0.158 0.000 1.106 165 F HN 0.210 nan 8.300 nan 0.000 0.568 166 Y N 0.254 120.636 120.300 0.137 0.000 2.531 166 Y HA 0.278 4.786 4.550 -0.071 0.000 0.249 166 Y C 0.619 176.560 175.900 0.068 0.000 1.168 166 Y CA -0.560 57.597 58.100 0.095 0.000 1.226 166 Y CB 0.171 38.672 38.460 0.069 0.000 1.177 166 Y HN -0.096 nan 8.280 nan 0.000 0.527 167 R N -2.072 118.518 120.500 0.150 0.000 2.710 167 R HA 0.358 4.655 4.340 -0.071 0.000 0.270 167 R C -0.704 175.634 176.300 0.063 0.000 1.021 167 R CA -0.721 55.442 56.100 0.105 0.000 0.889 167 R CB 1.141 31.507 30.300 0.110 0.000 1.243 167 R HN -0.140 nan 8.270 nan 0.000 0.464 168 D N 0.595 121.025 120.400 0.050 0.000 2.149 168 D HA -0.041 4.556 4.640 -0.071 0.000 0.206 168 D C -0.242 176.074 176.300 0.027 0.000 0.967 168 D CA 1.499 55.519 54.000 0.033 0.000 0.848 168 D CB 0.394 41.209 40.800 0.026 0.000 0.998 168 D HN 0.355 nan 8.370 nan 0.000 0.474 169 Q N 1.255 121.073 119.800 0.030 0.000 2.303 169 Q HA 0.308 4.605 4.340 -0.071 0.000 0.257 169 Q C -2.354 173.668 176.000 0.036 0.000 0.941 169 Q CA -1.641 54.176 55.803 0.024 0.000 0.931 169 Q CB 1.592 30.340 28.738 0.017 0.000 1.215 169 Q HN -0.020 nan 8.270 nan 0.000 0.437 170 P HA -0.090 nan 4.420 nan 0.000 0.269 170 P C -0.714 176.653 177.300 0.112 0.000 1.217 170 P CA -0.173 62.960 63.100 0.054 0.000 0.783 170 P CB 0.411 32.118 31.700 0.010 0.000 0.898 171 H N 3.236 122.349 119.070 0.071 0.000 3.092 171 H HA -0.046 4.467 4.556 -0.071 0.000 0.332 171 H C -1.182 174.213 175.328 0.112 0.000 1.029 171 H CA -0.453 55.681 56.048 0.145 0.000 1.376 171 H CB 0.266 30.208 29.762 0.299 0.000 1.329 171 H HN 0.331 nan 8.280 nan 0.000 0.598 172 P HA -0.236 nan 4.420 nan 0.000 0.216 172 P C 1.332 178.757 177.300 0.207 0.000 1.150 172 P CA 1.277 64.423 63.100 0.076 0.000 0.843 172 P CB -0.156 31.532 31.700 -0.020 0.000 0.787 173 F N 0.403 120.578 119.950 0.375 0.000 2.095 173 F HA -0.190 4.294 4.527 -0.071 0.000 0.298 173 F C 2.147 177.924 175.800 -0.038 0.000 1.104 173 F CA 1.464 59.568 58.000 0.174 0.000 1.232 173 F CB -0.859 38.296 39.000 0.259 0.000 0.987 173 F HN -0.248 nan 8.300 nan 0.000 0.475 174 I N -0.446 120.173 120.570 0.082 0.000 2.179 174 I HA -0.326 3.801 4.170 -0.071 0.000 0.242 174 I C 2.281 178.292 176.117 -0.178 0.000 1.088 174 I CA 1.783 62.982 61.300 -0.168 0.000 1.357 174 I CB -0.900 36.972 38.000 -0.213 0.000 1.051 174 I HN 0.150 nan 8.210 nan 0.000 0.409 175 T N 0.024 114.528 114.554 -0.083 0.000 2.684 175 T HA -0.172 4.136 4.350 -0.071 0.000 0.267 175 T C 2.114 176.722 174.700 -0.153 0.000 1.036 175 T CA 1.923 63.969 62.100 -0.091 0.000 1.148 175 T CB -0.169 68.673 68.868 -0.043 0.000 0.863 175 T HN 0.285 nan 8.240 nan 0.000 0.436 176 S N 0.792 116.368 115.700 -0.207 0.000 2.383 176 S HA 0.043 4.470 4.470 -0.071 0.000 0.227 176 S C 2.010 176.365 174.600 -0.408 0.000 1.026 176 S CA 0.877 58.911 58.200 -0.276 0.000 0.981 176 S CB -0.330 62.695 63.200 -0.292 0.000 0.818 176 S HN 0.420 nan 8.310 nan 0.000 0.472 177 M N 1.558 120.823 119.600 -0.558 0.000 2.086 177 M HA -0.109 4.329 4.480 -0.071 0.000 0.261 177 M C 2.240 178.308 176.300 -0.386 0.000 1.067 177 M CA 1.748 56.691 55.300 -0.594 0.000 1.116 177 M CB -0.283 31.931 32.600 -0.643 0.000 1.348 177 M HN 0.321 nan 8.290 nan 0.000 0.407 178 V N -1.062 118.695 119.914 -0.260 0.000 2.548 178 V HA -0.192 3.886 4.120 -0.071 0.000 0.249 178 V C 2.160 178.198 176.094 -0.093 0.000 1.055 178 V CA 2.057 64.283 62.300 -0.122 0.000 1.065 178 V CB -0.917 30.878 31.823 -0.046 0.000 0.681 178 V HN 0.589 nan 8.190 nan 0.000 0.462 179 R N 0.429 120.858 120.500 -0.117 0.000 2.075 179 R HA 0.001 4.298 4.340 -0.071 0.000 0.232 179 R C 2.388 178.664 176.300 -0.040 0.000 1.126 179 R CA 1.675 57.735 56.100 -0.066 0.000 0.963 179 R CB -0.723 29.539 30.300 -0.062 0.000 0.858 179 R HN 0.600 nan 8.270 nan 0.000 0.435 180 A N 0.973 123.707 122.820 -0.143 0.000 1.908 180 A HA -0.184 4.093 4.320 -0.071 0.000 0.218 180 A C 2.019 179.616 177.584 0.021 0.000 1.181 180 A CA 1.349 53.316 52.037 -0.116 0.000 0.627 180 A CB -0.612 17.978 19.000 -0.683 0.000 0.818 180 A HN 0.384 nan 8.150 nan 0.000 0.445 181 L N 0.162 121.318 121.223 -0.112 0.000 2.093 181 L HA -0.108 4.190 4.340 -0.071 0.000 0.208 181 L C 1.914 178.884 176.870 0.168 0.000 1.085 181 L CA 2.611 57.550 54.840 0.165 0.000 0.755 181 L CB -0.598 41.549 42.059 0.148 0.000 0.904 181 L HN 0.553 nan 8.230 nan 0.000 0.435 182 D N -1.213 119.234 120.400 0.080 0.000 2.117 182 D HA -0.264 4.334 4.640 -0.071 0.000 0.198 182 D C 2.059 178.372 176.300 0.022 0.000 0.982 182 D CA 1.093 55.123 54.000 0.051 0.000 0.828 182 D CB 0.062 40.876 40.800 0.023 0.000 0.967 182 D HN 0.387 nan 8.370 nan 0.000 0.464 183 E N 0.276 120.484 120.200 0.013 0.000 2.051 183 E HA -0.112 4.195 4.350 -0.071 0.000 0.192 183 E C 1.879 178.360 176.600 -0.198 0.000 0.991 183 E CA 1.623 57.958 56.400 -0.109 0.000 0.799 183 E CB -0.689 28.940 29.700 -0.117 0.000 0.748 183 E HN 0.311 nan 8.360 nan 0.000 0.449 184 A N 0.425 123.233 122.820 -0.021 0.000 1.933 184 A HA -0.148 4.129 4.320 -0.071 0.000 0.218 184 A C 2.196 179.789 177.584 0.015 0.000 1.175 184 A CA 1.868 53.891 52.037 -0.023 0.000 0.628 184 A CB -0.460 18.752 19.000 0.353 0.000 0.814 184 A HN 0.298 nan 8.150 nan 0.000 0.444 185 M N 0.052 119.701 119.600 0.083 0.000 2.200 185 M HA -0.069 4.368 4.480 -0.071 0.000 0.265 185 M C 1.453 177.766 176.300 0.023 0.000 1.066 185 M CA 1.039 56.392 55.300 0.089 0.000 1.127 185 M CB -1.485 31.176 32.600 0.101 0.000 1.379 185 M HN 0.380 nan 8.290 nan 0.000 0.420 186 N N 0.923 119.602 118.700 -0.035 0.000 2.289 186 N HA -0.116 4.581 4.740 -0.071 0.000 0.184 186 N C 1.548 176.993 175.510 -0.108 0.000 1.016 186 N CA 0.984 53.998 53.050 -0.062 0.000 0.872 186 N CB -0.280 38.163 38.487 -0.074 0.000 0.973 186 N HN 0.411 nan 8.380 nan 0.000 0.433 187 K N -0.090 120.173 120.400 -0.228 0.000 2.209 187 K HA -0.067 4.211 4.320 -0.071 0.000 0.204 187 K C 0.478 177.029 176.600 -0.082 0.000 1.048 187 K CA 0.313 56.388 56.287 -0.352 0.000 0.940 187 K CB 0.004 31.912 32.500 -0.987 0.000 0.729 187 K HN 0.003 nan 8.250 nan 0.000 0.451 202 K N 1.941 122.347 120.400 0.010 0.000 2.097 202 K HA -0.026 4.251 4.320 -0.071 0.000 0.206 202 K C 2.052 178.722 176.600 0.116 0.000 1.049 202 K CA 1.059 57.387 56.287 0.068 0.000 0.933 202 K CB 0.102 32.623 32.500 0.035 0.000 0.717 202 K HN 0.131 nan 8.250 nan 0.000 0.442 203 R N 1.440 121.979 120.500 0.066 0.000 2.066 203 R HA -0.198 4.099 4.340 -0.071 0.000 0.232 203 R C 2.392 178.729 176.300 0.063 0.000 1.131 203 R CA 1.785 57.919 56.100 0.056 0.000 0.955 203 R CB -0.080 30.238 30.300 0.031 0.000 0.851 203 R HN 0.091 nan 8.270 nan 0.000 0.432 204 Q N -0.048 119.790 119.800 0.063 0.000 2.124 204 Q HA -0.174 4.123 4.340 -0.071 0.000 0.202 204 Q C 1.735 177.788 176.000 0.089 0.000 0.977 204 Q CA 1.717 57.552 55.803 0.053 0.000 0.850 204 Q CB -0.490 28.271 28.738 0.040 0.000 0.901 204 Q HN 0.379 nan 8.270 nan 0.000 0.429 205 F N 0.479 120.409 119.950 -0.034 0.000 2.134 205 F HA -0.192 4.292 4.527 -0.071 0.000 0.299 205 F C 1.975 177.768 175.800 -0.012 0.000 1.097 205 F CA 1.602 59.584 58.000 -0.030 0.000 1.264 205 F CB -0.125 38.868 39.000 -0.012 0.000 1.001 205 F HN 0.161 nan 8.300 nan 0.000 0.479 206 Q N 0.113 119.946 119.800 0.055 0.000 2.172 206 Q HA -0.202 4.095 4.340 -0.071 0.000 0.200 206 Q C 2.251 178.210 176.000 -0.069 0.000 0.964 206 Q CA 1.556 57.337 55.803 -0.035 0.000 0.855 206 Q CB -0.591 28.168 28.738 0.035 0.000 0.918 206 Q HN 0.632 nan 8.270 nan 0.000 0.444 207 E N 0.665 120.840 120.200 -0.041 0.000 2.106 207 E HA -0.177 4.130 4.350 -0.071 0.000 0.192 207 E C 0.950 177.494 176.600 -0.093 0.000 0.984 207 E CA 0.981 57.351 56.400 -0.049 0.000 0.806 207 E CB 0.239 29.923 29.700 -0.025 0.000 0.750 207 E HN 0.197 nan 8.360 nan 0.000 0.458 208 D N 0.552 120.871 120.400 -0.134 0.000 2.144 208 D HA -0.111 4.487 4.640 -0.071 0.000 0.200 208 D C 2.060 178.194 176.300 -0.276 0.000 0.978 208 D CA 0.770 54.645 54.000 -0.209 0.000 0.833 208 D CB -0.117 40.549 40.800 -0.223 0.000 0.961 208 D HN 0.321 nan 8.370 nan 0.000 0.470 209 I N 0.706 121.093 120.570 -0.304 0.000 2.226 209 I HA -0.279 3.848 4.170 -0.071 0.000 0.245 209 I C 2.522 178.565 176.117 -0.122 0.000 1.100 209 I CA 1.000 62.160 61.300 -0.235 0.000 1.374 209 I CB -0.162 37.694 38.000 -0.239 0.000 1.057 209 I HN -0.074 nan 8.210 nan 0.000 0.413 210 K N 0.548 120.890 120.400 -0.097 0.000 2.097 210 K HA -0.073 4.204 4.320 -0.071 0.000 0.205 210 K C 1.942 178.521 176.600 -0.035 0.000 1.050 210 K CA 1.114 57.371 56.287 -0.050 0.000 0.938 210 K CB -0.594 31.884 32.500 -0.037 0.000 0.718 210 K HN 0.265 nan 8.250 nan 0.000 0.442 211 V N 1.318 121.199 119.914 -0.055 0.000 2.295 211 V HA -0.245 3.832 4.120 -0.071 0.000 0.246 211 V C 2.536 178.649 176.094 0.032 0.000 1.049 211 V CA 2.467 64.758 62.300 -0.014 0.000 1.024 211 V CB -0.474 31.321 31.823 -0.047 0.000 0.648 211 V HN 0.479 nan 8.190 nan 0.000 0.447 212 M N -0.053 119.500 119.600 -0.077 0.000 2.067 212 M HA -0.171 4.266 4.480 -0.071 0.000 0.260 212 M C 2.188 178.569 176.300 0.136 0.000 1.069 212 M CA 1.918 57.225 55.300 0.012 0.000 1.117 212 M CB -0.737 31.738 32.600 -0.210 0.000 1.334 212 M HN 0.369 nan 8.290 nan 0.000 0.407 213 N N 0.766 119.482 118.700 0.026 0.000 2.120 213 N HA -0.157 4.541 4.740 -0.071 0.000 0.188 213 N C 1.240 176.743 175.510 -0.011 0.000 1.024 213 N CA 1.367 54.409 53.050 -0.014 0.000 0.852 213 N CB -0.709 37.753 38.487 -0.042 0.000 1.003 213 N HN 0.319 nan 8.380 nan 0.000 0.424 214 D N 0.745 121.152 120.400 0.012 0.000 2.092 214 D HA -0.129 4.469 4.640 -0.071 0.000 0.193 214 D C 2.101 178.409 176.300 0.014 0.000 0.994 214 D CA 0.566 54.572 54.000 0.011 0.000 0.828 214 D CB -0.462 40.351 40.800 0.022 0.000 0.963 214 D HN 0.115 nan 8.370 nan 0.000 0.450 215 L N 0.713 121.971 121.223 0.059 0.000 1.989 215 L HA -0.162 4.135 4.340 -0.071 0.000 0.211 215 L C 2.349 179.161 176.870 -0.097 0.000 1.071 215 L CA 1.404 56.252 54.840 0.012 0.000 0.749 215 L CB -0.502 41.611 42.059 0.090 0.000 0.890 215 L HN -0.113 nan 8.230 nan 0.000 0.431 216 V N -0.119 119.726 119.914 -0.115 0.000 2.343 216 V HA -0.275 3.803 4.120 -0.071 0.000 0.247 216 V C 2.255 178.242 176.094 -0.179 0.000 1.051 216 V CA 1.891 64.037 62.300 -0.257 0.000 1.036 216 V CB -0.872 30.782 31.823 -0.282 0.000 0.654 216 V HN 0.464 nan 8.190 nan 0.000 0.451 217 D N -0.053 120.276 120.400 -0.119 0.000 2.144 217 D HA -0.151 4.446 4.640 -0.071 0.000 0.199 217 D C 2.272 178.532 176.300 -0.067 0.000 0.984 217 D CA 1.588 55.530 54.000 -0.098 0.000 0.834 217 D CB -0.240 40.512 40.800 -0.080 0.000 0.955 217 D HN 0.358 nan 8.370 nan 0.000 0.465 218 K N 0.463 120.834 120.400 -0.049 0.000 2.057 218 K HA -0.059 4.219 4.320 -0.071 0.000 0.207 218 K C 2.337 178.927 176.600 -0.017 0.000 1.049 218 K CA 0.479 56.752 56.287 -0.024 0.000 0.931 218 K CB -0.808 31.688 32.500 -0.006 0.000 0.714 218 K HN 0.231 nan 8.250 nan 0.000 0.440 219 I N 0.353 120.904 120.570 -0.031 0.000 2.226 219 I HA -0.184 3.944 4.170 -0.071 0.000 0.245 219 I C 2.371 178.492 176.117 0.006 0.000 1.100 219 I CA 1.609 62.917 61.300 0.014 0.000 1.374 219 I CB -0.257 37.790 38.000 0.078 0.000 1.057 219 I HN 0.208 nan 8.210 nan 0.000 0.413 220 I N 0.504 121.051 120.570 -0.039 0.000 2.179 220 I HA -0.315 3.813 4.170 -0.071 0.000 0.242 220 I C 2.761 178.865 176.117 -0.021 0.000 1.088 220 I CA 1.488 62.766 61.300 -0.036 0.000 1.357 220 I CB -0.522 37.436 38.000 -0.071 0.000 1.051 220 I HN 0.187 nan 8.210 nan 0.000 0.409 221 A N 0.509 123.315 122.820 -0.024 0.000 1.902 221 A HA -0.246 4.032 4.320 -0.071 0.000 0.217 221 A C 1.950 179.531 177.584 -0.004 0.000 1.181 221 A CA 2.148 54.176 52.037 -0.015 0.000 0.623 221 A CB -0.646 18.344 19.000 -0.017 0.000 0.818 221 A HN 0.372 nan 8.150 nan 0.000 0.443 222 D N -0.709 119.692 120.400 0.003 0.000 2.097 222 D HA -0.158 4.439 4.640 -0.071 0.000 0.195 222 D C 2.082 178.387 176.300 0.009 0.000 0.989 222 D CA 1.601 55.608 54.000 0.010 0.000 0.827 222 D CB -0.329 40.484 40.800 0.022 0.000 0.966 222 D HN 0.382 nan 8.370 nan 0.000 0.456 223 R N 1.400 121.907 120.500 0.012 0.000 2.081 223 R HA -0.059 4.238 4.340 -0.071 0.000 0.235 223 R C 1.905 178.206 176.300 0.002 0.000 1.131 223 R CA 1.373 57.479 56.100 0.010 0.000 0.960 223 R CB -0.085 30.226 30.300 0.017 0.000 0.856 223 R HN 0.079 nan 8.270 nan 0.000 0.436 224 K N -0.497 119.902 120.400 -0.001 0.000 2.097 224 K HA -0.019 4.258 4.320 -0.071 0.000 0.205 224 K C 2.048 178.647 176.600 -0.003 0.000 1.050 224 K CA 1.267 57.552 56.287 -0.003 0.000 0.938 224 K CB -0.156 32.341 32.500 -0.005 0.000 0.718 224 K HN 0.251 nan 8.250 nan 0.000 0.442 225 A N 1.562 124.381 122.820 -0.002 0.000 1.873 225 A HA -0.183 4.095 4.320 -0.071 0.000 0.215 225 A C 2.244 179.827 177.584 -0.002 0.000 1.186 225 A CA 2.152 54.188 52.037 -0.002 0.000 0.616 225 A CB -0.716 18.284 19.000 -0.001 0.000 0.823 225 A HN 0.387 nan 8.150 nan 0.000 0.442 226 S N -1.724 113.975 115.700 -0.002 0.000 2.406 226 S HA 0.266 4.693 4.470 -0.071 0.000 0.228 226 S C 1.697 176.294 174.600 -0.006 0.000 1.020 226 S CA 1.405 59.603 58.200 -0.004 0.000 0.965 226 S CB -0.653 62.545 63.200 -0.004 0.000 0.798 226 S HN 2.018 nan 8.310 nan 0.000 0.488 227 G N 1.853 110.650 108.800 -0.006 0.000 2.184 227 G HA2 -0.310 3.608 3.960 -0.071 0.000 0.264 227 G HA3 -0.310 3.608 3.960 -0.071 0.000 0.264 227 G C -0.148 174.745 174.900 -0.011 0.000 0.975 227 G CA 0.286 45.382 45.100 -0.008 0.000 0.642 227 G HN 0.966 nan 8.290 nan 0.000 0.536 228 E N 0.520 120.713 120.200 -0.012 0.000 2.392 228 E HA 0.454 4.761 4.350 -0.071 0.000 0.264 228 E C -0.420 176.167 176.600 -0.022 0.000 1.024 228 E CA -0.246 56.144 56.400 -0.017 0.000 0.903 228 E CB 0.709 30.399 29.700 -0.017 0.000 0.963 228 E HN 0.225 nan 8.360 nan 0.000 0.432 229 Q N 2.085 121.868 119.800 -0.030 0.000 2.325 229 Q HA 0.337 4.635 4.340 -0.071 0.000 0.262 229 Q C -0.819 175.149 176.000 -0.054 0.000 0.968 229 Q CA -0.463 55.314 55.803 -0.044 0.000 0.877 229 Q CB 1.993 30.706 28.738 -0.041 0.000 1.253 229 Q HN 0.565 nan 8.270 nan 0.000 0.448 230 S N 0.868 116.525 115.700 -0.071 0.000 2.801 230 S HA 0.388 4.815 4.470 -0.071 0.000 0.312 230 S C -0.020 174.515 174.600 -0.108 0.000 1.112 230 S CA -0.719 57.441 58.200 -0.067 0.000 0.943 230 S CB 0.854 64.027 63.200 -0.044 0.000 1.269 230 S HN 0.448 nan 8.310 nan 0.000 0.558 231 D N 1.781 122.138 120.400 -0.071 0.000 2.336 231 D HA 0.139 4.737 4.640 -0.071 0.000 0.228 231 D C -0.284 176.034 176.300 0.030 0.000 1.120 231 D CA 0.120 54.077 54.000 -0.072 0.000 0.839 231 D CB -0.218 40.563 40.800 -0.031 0.000 0.932 231 D HN 0.512 nan 8.370 nan 0.000 0.509 232 D N -1.008 119.387 120.400 -0.008 0.000 2.387 232 D HA 0.105 4.703 4.640 -0.071 0.000 0.255 232 D C 1.457 177.788 176.300 0.052 0.000 1.081 232 D CA -0.737 53.325 54.000 0.103 0.000 0.994 232 D CB 1.083 41.927 40.800 0.073 0.000 1.127 232 D HN -0.131 nan 8.370 nan 0.000 0.513 233 L N -0.426 120.886 121.223 0.149 0.000 2.083 233 L HA -0.117 4.180 4.340 -0.071 0.000 0.209 233 L C 2.292 179.271 176.870 0.183 0.000 1.083 233 L CA 0.656 55.617 54.840 0.201 0.000 0.752 233 L CB -0.483 41.623 42.059 0.077 0.000 0.899 233 L HN 0.386 nan 8.230 nan 0.000 0.433 234 L N -0.637 120.674 121.223 0.147 0.000 2.079 234 L HA -0.216 4.082 4.340 -0.071 0.000 0.210 234 L C 2.377 179.274 176.870 0.046 0.000 1.081 234 L CA 2.106 57.008 54.840 0.104 0.000 0.752 234 L CB -0.841 41.287 42.059 0.115 0.000 0.896 234 L HN 0.145 nan 8.230 nan 0.000 0.433 235 T N -1.334 113.202 114.554 -0.030 0.000 2.708 235 T HA -0.193 4.114 4.350 -0.071 0.000 0.266 235 T C 1.651 176.325 174.700 -0.043 0.000 1.037 235 T CA 1.842 63.893 62.100 -0.082 0.000 1.146 235 T CB -0.478 68.285 68.868 -0.174 0.000 0.865 235 T HN 0.591 nan 8.240 nan 0.000 0.435 236 H N 0.569 119.661 119.070 0.037 0.000 2.319 236 H HA 0.024 4.538 4.556 -0.071 0.000 0.299 236 H C 2.390 177.738 175.328 0.033 0.000 1.092 236 H CA 1.423 57.486 56.048 0.025 0.000 1.302 236 H CB -0.166 29.609 29.762 0.020 0.000 1.373 236 H HN 0.244 nan 8.280 nan 0.000 0.497 237 M N 0.043 119.747 119.600 0.173 0.000 2.229 237 M HA -0.129 4.309 4.480 -0.071 0.000 0.264 237 M C 1.956 178.297 176.300 0.068 0.000 1.063 237 M CA 1.211 56.580 55.300 0.116 0.000 1.114 237 M CB -0.042 32.627 32.600 0.115 0.000 1.387 237 M HN 0.252 nan 8.290 nan 0.000 0.420 238 L N -0.158 121.095 121.223 0.051 0.000 2.156 238 L HA -0.161 4.136 4.340 -0.071 0.000 0.208 238 L C 1.787 178.674 176.870 0.028 0.000 1.095 238 L CA 0.752 55.609 54.840 0.028 0.000 0.770 238 L CB -0.535 41.533 42.059 0.014 0.000 0.914 238 L HN 0.325 nan 8.230 nan 0.000 0.439 239 N N -0.215 118.508 118.700 0.039 0.000 2.392 239 N HA 0.037 4.735 4.740 -0.071 0.000 0.177 239 N C 0.841 176.376 175.510 0.040 0.000 1.066 239 N CA 0.441 53.512 53.050 0.035 0.000 0.895 239 N CB 0.068 38.578 38.487 0.039 0.000 0.988 239 N HN 0.173 nan 8.380 nan 0.000 0.457 240 G N 0.500 109.331 108.800 0.052 0.000 2.539 240 G HA2 0.372 4.290 3.960 -0.071 0.000 0.258 240 G HA3 0.372 4.290 3.960 -0.071 0.000 0.258 240 G C -0.214 174.702 174.900 0.026 0.000 1.202 240 G CA -0.160 44.964 45.100 0.040 0.000 0.851 240 G HN -0.116 nan 8.290 nan 0.000 0.556 241 K N 0.833 121.243 120.400 0.017 0.000 2.468 241 K HA 0.241 4.519 4.320 -0.071 0.000 0.252 241 K C -1.213 175.392 176.600 0.008 0.000 0.932 241 K CA -0.969 55.326 56.287 0.013 0.000 0.794 241 K CB 2.434 34.941 32.500 0.012 0.000 1.241 241 K HN 0.609 nan 8.250 nan 0.000 0.428 242 D N 3.898 124.302 120.400 0.008 0.000 2.401 242 D HA 0.064 4.662 4.640 -0.071 0.000 0.254 242 D C -1.252 175.052 176.300 0.007 0.000 1.192 242 D CA -1.679 52.323 54.000 0.003 0.000 0.885 242 D CB 1.055 41.859 40.800 0.007 0.000 1.147 242 D HN 0.105 nan 8.370 nan 0.000 0.478 243 P HA -0.191 nan 4.420 nan 0.000 0.217 243 P C 1.079 178.388 177.300 0.015 0.000 1.148 243 P CA 1.832 64.937 63.100 0.008 0.000 0.828 243 P CB 0.086 31.789 31.700 0.006 0.000 0.783 244 E N 0.327 120.539 120.200 0.019 0.000 2.028 244 E HA -0.154 4.153 4.350 -0.071 0.000 0.191 244 E C 1.937 178.552 176.600 0.025 0.000 0.988 244 E CA 2.278 58.694 56.400 0.026 0.000 0.799 244 E CB -1.936 27.785 29.700 0.034 0.000 0.755 244 E HN 0.492 nan 8.360 nan 0.000 0.447 245 T N -4.790 109.778 114.554 0.024 0.000 3.037 245 T HA 0.405 4.712 4.350 -0.071 0.000 0.252 245 T C 1.960 176.671 174.700 0.019 0.000 1.073 245 T CA 1.218 63.333 62.100 0.024 0.000 1.091 245 T CB 0.505 69.389 68.868 0.027 0.000 0.935 245 T HN 1.536 nan 8.240 nan 0.000 0.488 246 G N 1.434 110.244 108.800 0.017 0.000 2.162 246 G HA2 -0.230 3.688 3.960 -0.071 0.000 0.260 246 G HA3 -0.230 3.688 3.960 -0.071 0.000 0.260 246 G C -0.265 174.644 174.900 0.015 0.000 0.976 246 G CA 0.189 45.297 45.100 0.014 0.000 0.655 246 G HN 0.679 nan 8.290 nan 0.000 0.533 247 E N 1.317 121.528 120.200 0.017 0.000 2.283 247 E HA 0.509 4.816 4.350 -0.071 0.000 0.271 247 E C -2.179 174.432 176.600 0.018 0.000 1.031 247 E CA -1.867 54.544 56.400 0.018 0.000 0.868 247 E CB 1.747 31.461 29.700 0.022 0.000 1.094 247 E HN 0.256 nan 8.360 nan 0.000 0.401 248 P HA 0.165 nan 4.420 nan 0.000 0.280 248 P C -0.570 176.743 177.300 0.021 0.000 1.272 248 P CA -0.495 62.617 63.100 0.019 0.000 0.819 248 P CB 0.822 32.533 31.700 0.018 0.000 1.122 249 L N 1.126 122.363 121.223 0.024 0.000 2.397 249 L HA 0.187 4.484 4.340 -0.071 0.000 0.271 249 L C 1.137 178.018 176.870 0.018 0.000 1.148 249 L CA -0.361 54.494 54.840 0.025 0.000 0.825 249 L CB -0.064 42.013 42.059 0.029 0.000 1.117 249 L HN 0.478 nan 8.230 nan 0.000 0.456 250 D N 0.121 120.532 120.400 0.018 0.000 2.411 250 D HA 0.026 4.624 4.640 -0.071 0.000 0.251 250 D C 0.352 176.644 176.300 -0.012 0.000 1.201 250 D CA -0.519 53.484 54.000 0.006 0.000 0.996 250 D CB 0.668 41.475 40.800 0.011 0.000 1.101 250 D HN 0.355 nan 8.370 nan 0.000 0.504 251 D N -0.575 119.809 120.400 -0.027 0.000 2.144 251 D HA -0.173 4.425 4.640 -0.071 0.000 0.199 251 D C 1.514 177.756 176.300 -0.097 0.000 0.984 251 D CA 1.082 55.049 54.000 -0.054 0.000 0.834 251 D CB -0.125 40.644 40.800 -0.051 0.000 0.955 251 D HN 0.723 nan 8.370 nan 0.000 0.465 252 E N 0.506 120.646 120.200 -0.100 0.000 2.051 252 E HA -0.194 4.114 4.350 -0.071 0.000 0.192 252 E C 1.938 178.412 176.600 -0.210 0.000 0.991 252 E CA 0.772 57.059 56.400 -0.189 0.000 0.799 252 E CB -0.002 29.632 29.700 -0.110 0.000 0.748 252 E HN 0.150 nan 8.360 nan 0.000 0.449 253 N N 0.571 119.255 118.700 -0.027 0.000 2.188 253 N HA -0.151 4.546 4.740 -0.071 0.000 0.184 253 N C 2.091 177.602 175.510 0.002 0.000 1.018 253 N CA 0.932 54.030 53.050 0.079 0.000 0.858 253 N CB -0.082 38.462 38.487 0.095 0.000 0.989 253 N HN 0.228 nan 8.380 nan 0.000 0.426 254 I N 1.272 121.813 120.570 -0.049 0.000 2.208 254 I HA -0.273 3.855 4.170 -0.071 0.000 0.245 254 I C 2.814 178.845 176.117 -0.144 0.000 1.097 254 I CA 0.901 62.159 61.300 -0.071 0.000 1.363 254 I CB -0.356 37.612 38.000 -0.054 0.000 1.051 254 I HN 0.200 nan 8.210 nan 0.000 0.413 255 R N 0.699 121.079 120.500 -0.200 0.000 2.091 255 R HA -0.227 4.071 4.340 -0.071 0.000 0.238 255 R C 2.364 178.539 176.300 -0.208 0.000 1.136 255 R CA 1.937 57.879 56.100 -0.264 0.000 0.959 255 R CB -0.505 29.593 30.300 -0.337 0.000 0.856 255 R HN 0.267 nan 8.270 nan 0.000 0.437 256 Y N 1.360 121.601 120.300 -0.099 0.000 2.224 256 Y HA -0.151 4.357 4.550 -0.071 0.000 0.289 256 Y C 2.711 178.500 175.900 -0.184 0.000 1.146 256 Y CA 1.021 59.067 58.100 -0.089 0.000 1.182 256 Y CB -0.408 38.024 38.460 -0.046 0.000 0.983 256 Y HN 0.115 nan 8.280 nan 0.000 0.524 257 Q N 0.079 119.801 119.800 -0.129 0.000 2.050 257 Q HA -0.149 4.148 4.340 -0.071 0.000 0.202 257 Q C 2.508 177.956 176.000 -0.920 0.000 0.980 257 Q CA 1.487 56.985 55.803 -0.508 0.000 0.840 257 Q CB -0.758 27.718 28.738 -0.436 0.000 0.898 257 Q HN 0.533 nan 8.270 nan 0.000 0.424 258 I N 0.378 120.622 120.570 -0.543 0.000 2.179 258 I HA -0.280 3.847 4.170 -0.071 0.000 0.242 258 I C 2.288 178.288 176.117 -0.196 0.000 1.088 258 I CA 1.048 62.117 61.300 -0.385 0.000 1.357 258 I CB -0.314 37.423 38.000 -0.439 0.000 1.051 258 I HN 0.110 nan 8.210 nan 0.000 0.409 259 I N 0.155 120.669 120.570 -0.093 0.000 2.286 259 I HA -0.277 3.851 4.170 -0.071 0.000 0.248 259 I C 2.527 178.707 176.117 0.105 0.000 1.115 259 I CA 1.472 62.840 61.300 0.112 0.000 1.392 259 I CB -0.519 37.605 38.000 0.207 0.000 1.065 259 I HN 0.240 nan 8.210 nan 0.000 0.418 260 T N 0.908 115.450 114.554 -0.020 0.000 2.708 260 T HA -0.145 4.163 4.350 -0.071 0.000 0.266 260 T C 1.631 176.359 174.700 0.047 0.000 1.037 260 T CA 1.446 63.541 62.100 -0.009 0.000 1.146 260 T CB -0.285 68.539 68.868 -0.073 0.000 0.865 260 T HN 0.100 nan 8.240 nan 0.000 0.435 261 F N 1.252 121.230 119.950 0.046 0.000 2.126 261 F HA 0.028 4.512 4.527 -0.072 0.000 0.299 261 F C 2.150 177.977 175.800 0.045 0.000 1.096 261 F CA 0.237 58.243 58.000 0.009 0.000 1.255 261 F CB -1.328 37.692 39.000 0.034 0.000 0.997 261 F HN 0.126 nan 8.300 nan 0.000 0.479 262 L N -0.732 120.665 121.223 0.289 0.000 2.027 262 L HA -0.222 4.075 4.340 -0.071 0.000 0.206 262 L C 2.523 179.526 176.870 0.222 0.000 1.074 262 L CA 0.781 55.770 54.840 0.248 0.000 0.745 262 L CB -0.605 41.613 42.059 0.266 0.000 0.898 262 L HN 0.036 nan 8.230 nan 0.000 0.433 263 I N 0.185 120.874 120.570 0.198 0.000 2.142 263 I HA -0.254 3.873 4.170 -0.071 0.000 0.240 263 I C 2.735 178.952 176.117 0.167 0.000 1.078 263 I CA 1.794 63.241 61.300 0.244 0.000 1.343 263 I CB -1.393 36.769 38.000 0.269 0.000 1.046 263 I HN 0.204 nan 8.210 nan 0.000 0.405 264 A N 0.214 122.986 122.820 -0.080 0.000 2.014 264 A HA 0.061 4.338 4.320 -0.071 0.000 0.218 264 A C 2.340 179.872 177.584 -0.086 0.000 1.163 264 A CA 1.530 53.356 52.037 -0.352 0.000 0.652 264 A CB -0.898 17.655 19.000 -0.744 0.000 0.808 264 A HN 0.459 nan 8.150 nan 0.000 0.449 265 G N -1.120 107.718 108.800 0.064 0.000 2.762 265 G HA2 0.116 4.034 3.960 -0.071 0.000 0.209 265 G HA3 0.116 4.034 3.960 -0.071 0.000 0.209 265 G C 1.199 176.213 174.900 0.189 0.000 1.134 265 G CA 0.827 46.000 45.100 0.122 0.000 0.781 265 G HN 0.873 nan 8.290 nan 0.000 0.528 266 H N -0.149 118.985 119.070 0.107 0.000 2.299 266 H HA 0.204 4.719 4.556 -0.070 0.000 0.302 266 H C 2.077 177.470 175.328 0.108 0.000 1.078 266 H CA 1.551 57.670 56.048 0.118 0.000 1.323 266 H CB -0.085 29.737 29.762 0.100 0.000 1.381 266 H HN 0.352 nan 8.280 nan 0.000 0.498 267 E N 0.105 119.922 120.200 -0.638 0.000 2.190 267 E HA -0.070 4.237 4.350 -0.071 0.000 0.191 267 E C 2.342 178.877 176.600 -0.108 0.000 0.978 267 E CA 1.133 57.269 56.400 -0.440 0.000 0.839 267 E CB 0.204 29.619 29.700 -0.475 0.000 0.787 267 E HN 0.743 nan 8.360 nan 0.000 0.473 268 T N -0.738 113.793 114.554 -0.038 0.000 2.708 268 T HA -0.150 4.157 4.350 -0.071 0.000 0.266 268 T C 2.096 176.861 174.700 0.108 0.000 1.037 268 T CA 1.715 63.849 62.100 0.057 0.000 1.146 268 T CB -0.697 68.216 68.868 0.075 0.000 0.865 268 T HN -0.029 nan 8.240 nan 0.000 0.435 269 T N 2.442 117.076 114.554 0.133 0.000 2.812 269 T HA -0.063 4.244 4.350 -0.071 0.000 0.264 269 T C 2.546 177.342 174.700 0.159 0.000 1.042 269 T CA 1.530 63.742 62.100 0.186 0.000 1.140 269 T CB -0.555 68.453 68.868 0.234 0.000 0.870 269 T HN 0.717 nan 8.240 nan 0.000 0.445 270 S N 1.451 117.219 115.700 0.114 0.000 2.402 270 S HA 0.028 4.456 4.470 -0.071 0.000 0.229 270 S C 2.416 177.070 174.600 0.089 0.000 1.021 270 S CA 1.106 59.368 58.200 0.102 0.000 0.974 270 S CB -1.056 62.189 63.200 0.075 0.000 0.800 270 S HN 0.490 nan 8.310 nan 0.000 0.484 271 G N 2.131 110.980 108.800 0.081 0.000 2.418 271 G HA2 -0.133 3.785 3.960 -0.071 0.000 0.217 271 G HA3 -0.133 3.785 3.960 -0.071 0.000 0.217 271 G C 1.372 176.428 174.900 0.261 0.000 1.158 271 G CA 1.046 46.209 45.100 0.105 0.000 0.771 271 G HN 0.497 nan 8.290 nan 0.000 0.545 272 L N 0.512 121.894 121.223 0.265 0.000 2.012 272 L HA 0.040 4.338 4.340 -0.071 0.000 0.210 272 L C 2.671 179.709 176.870 0.280 0.000 1.073 272 L CA 1.518 56.538 54.840 0.300 0.000 0.748 272 L CB -0.667 41.525 42.059 0.222 0.000 0.891 272 L HN 0.220 nan 8.230 nan 0.000 0.431 273 L N -1.024 120.325 121.223 0.210 0.000 2.083 273 L HA -0.201 4.096 4.340 -0.071 0.000 0.209 273 L C 2.470 179.451 176.870 0.186 0.000 1.083 273 L CA 1.433 56.386 54.840 0.188 0.000 0.752 273 L CB -0.565 41.590 42.059 0.160 0.000 0.899 273 L HN 0.275 nan 8.230 nan 0.000 0.433 274 S N -0.594 115.190 115.700 0.139 0.000 2.355 274 S HA -0.114 4.313 4.470 -0.071 0.000 0.222 274 S C 1.767 176.379 174.600 0.021 0.000 1.031 274 S CA 1.189 59.444 58.200 0.092 0.000 0.993 274 S CB -0.351 62.805 63.200 -0.073 0.000 0.859 274 S HN 0.211 nan 8.310 nan 0.000 0.453 275 F N 2.047 122.039 119.950 0.070 0.000 2.134 275 F HA -0.023 4.455 4.527 -0.081 0.000 0.299 275 F C 2.565 178.464 175.800 0.164 0.000 1.097 275 F CA 0.617 58.642 58.000 0.042 0.000 1.264 275 F CB -0.951 38.165 39.000 0.193 0.000 1.001 275 F HN 0.168 nan 8.300 nan 0.000 0.479 276 A N -0.160 122.898 122.820 0.397 0.000 1.877 276 A HA -0.186 4.091 4.320 -0.071 0.000 0.216 276 A C 2.134 179.818 177.584 0.167 0.000 1.186 276 A CA 1.701 53.929 52.037 0.318 0.000 0.620 276 A CB -1.143 18.020 19.000 0.271 0.000 0.822 276 A HN 0.341 nan 8.150 nan 0.000 0.443 277 L N -1.530 119.782 121.223 0.148 0.000 2.093 277 L HA -0.126 4.172 4.340 -0.071 0.000 0.208 277 L C 2.296 179.206 176.870 0.066 0.000 1.085 277 L CA 2.364 57.261 54.840 0.094 0.000 0.755 277 L CB -0.925 41.212 42.059 0.129 0.000 0.904 277 L HN 0.549 nan 8.230 nan 0.000 0.435 278 Y N -0.569 119.576 120.300 -0.258 0.000 2.097 278 Y HA -0.330 4.175 4.550 -0.075 0.000 0.282 278 Y C 2.144 177.757 175.900 -0.477 0.000 1.152 278 Y CA 2.185 59.822 58.100 -0.771 0.000 1.136 278 Y CB -0.645 37.083 38.460 -1.220 0.000 0.975 278 Y HN 0.188 nan 8.280 nan 0.000 0.498 279 F N 0.057 119.764 119.950 -0.405 0.000 2.216 279 F HA -0.193 4.295 4.527 -0.066 0.000 0.300 279 F C 2.226 177.648 175.800 -0.630 0.000 1.085 279 F CA 1.303 58.840 58.000 -0.772 0.000 1.326 279 F CB -0.758 37.307 39.000 -1.558 0.000 1.027 279 F HN 0.099 nan 8.300 nan 0.000 0.497 280 L N -0.264 120.845 121.223 -0.190 0.000 2.056 280 L HA -0.149 4.148 4.340 -0.071 0.000 0.207 280 L C 2.478 179.326 176.870 -0.037 0.000 1.078 280 L CA 1.212 56.032 54.840 -0.033 0.000 0.749 280 L CB -0.813 41.271 42.059 0.043 0.000 0.901 280 L HN 0.141 nan 8.230 nan 0.000 0.433 281 V N -3.681 116.183 119.914 -0.083 0.000 2.809 281 V HA -0.085 3.993 4.120 -0.071 0.000 0.256 281 V C 2.135 178.168 176.094 -0.101 0.000 1.080 281 V CA 1.086 63.370 62.300 -0.026 0.000 1.102 281 V CB -0.572 31.290 31.823 0.065 0.000 0.705 281 V HN 0.289 nan 8.190 nan 0.000 0.475 282 K N 1.227 121.477 120.400 -0.250 0.000 2.418 282 K HA 0.186 4.463 4.320 -0.071 0.000 0.195 282 K C 0.252 176.799 176.600 -0.088 0.000 1.035 282 K CA 0.305 56.455 56.287 -0.229 0.000 1.003 282 K CB -0.154 32.078 32.500 -0.447 0.000 0.793 282 K HN 0.589 nan 8.250 nan 0.000 0.494 283 N N 1.101 119.780 118.700 -0.035 0.000 2.750 283 N HA 0.138 4.836 4.740 -0.071 0.000 0.253 283 N C -2.434 173.111 175.510 0.059 0.000 1.408 283 N CA -1.097 51.980 53.050 0.045 0.000 0.780 283 N CB 1.758 40.343 38.487 0.163 0.000 1.191 283 N HN -0.187 nan 8.380 nan 0.000 0.511 284 P HA -0.156 nan 4.420 nan 0.000 0.217 284 P C 0.962 178.317 177.300 0.092 0.000 1.148 284 P CA 1.495 64.604 63.100 0.015 0.000 0.828 284 P CB 0.223 31.890 31.700 -0.055 0.000 0.783 285 H N -1.567 117.567 119.070 0.107 0.000 2.387 285 H HA -0.064 4.451 4.556 -0.069 0.000 0.299 285 H C 1.799 177.211 175.328 0.140 0.000 1.090 285 H CA 0.617 56.727 56.048 0.103 0.000 1.332 285 H CB -0.317 29.498 29.762 0.089 0.000 1.386 285 H HN -0.081 nan 8.280 nan 0.000 0.516 286 V N 0.891 120.996 119.914 0.318 0.000 2.358 286 V HA -0.221 3.856 4.120 -0.071 0.000 0.246 286 V C 2.420 178.728 176.094 0.357 0.000 1.047 286 V CA 1.414 63.942 62.300 0.379 0.000 1.035 286 V CB -0.496 31.597 31.823 0.450 0.000 0.658 286 V HN 0.348 nan 8.190 nan 0.000 0.452 287 L N -0.152 121.231 121.223 0.266 0.000 2.012 287 L HA -0.278 4.019 4.340 -0.071 0.000 0.210 287 L C 2.706 179.708 176.870 0.220 0.000 1.073 287 L CA 2.224 57.205 54.840 0.234 0.000 0.748 287 L CB -0.330 41.841 42.059 0.186 0.000 0.891 287 L HN 0.420 nan 8.230 nan 0.000 0.431 288 Q N -0.009 119.906 119.800 0.190 0.000 2.084 288 Q HA -0.315 3.983 4.340 -0.071 0.000 0.202 288 Q C 2.267 178.328 176.000 0.101 0.000 0.978 288 Q CA 2.136 58.027 55.803 0.145 0.000 0.844 288 Q CB -0.109 28.715 28.738 0.144 0.000 0.898 288 Q HN 0.459 nan 8.270 nan 0.000 0.426 289 K N -0.361 120.084 120.400 0.075 0.000 2.097 289 K HA -0.136 4.142 4.320 -0.071 0.000 0.206 289 K C 1.904 178.482 176.600 -0.037 0.000 1.049 289 K CA 1.179 57.410 56.287 -0.093 0.000 0.933 289 K CB -0.195 32.124 32.500 -0.302 0.000 0.717 289 K HN 0.282 nan 8.250 nan 0.000 0.442 290 A N 0.868 123.825 122.820 0.228 0.000 1.898 290 A HA -0.025 4.253 4.320 -0.071 0.000 0.216 290 A C 2.312 180.018 177.584 0.204 0.000 1.181 290 A CA 1.607 53.854 52.037 0.350 0.000 0.620 290 A CB -0.760 18.482 19.000 0.404 0.000 0.819 290 A HN 0.453 nan 8.150 nan 0.000 0.442 291 A N -0.077 122.849 122.820 0.176 0.000 1.933 291 A HA -0.164 4.113 4.320 -0.071 0.000 0.218 291 A C 1.880 179.515 177.584 0.084 0.000 1.175 291 A CA 1.642 53.764 52.037 0.141 0.000 0.628 291 A CB -0.500 18.591 19.000 0.151 0.000 0.814 291 A HN 0.642 nan 8.150 nan 0.000 0.444 292 E N -0.646 119.590 120.200 0.059 0.000 2.106 292 E HA -0.207 4.100 4.350 -0.071 0.000 0.192 292 E C 2.041 178.652 176.600 0.020 0.000 0.984 292 E CA 1.175 57.589 56.400 0.023 0.000 0.806 292 E CB -0.111 29.588 29.700 -0.002 0.000 0.750 292 E HN 0.836 nan 8.360 nan 0.000 0.458 293 E N 0.806 121.026 120.200 0.034 0.000 2.047 293 E HA -0.194 4.113 4.350 -0.071 0.000 0.191 293 E C 2.094 178.724 176.600 0.051 0.000 0.987 293 E CA 0.970 57.396 56.400 0.045 0.000 0.799 293 E CB -0.076 29.679 29.700 0.090 0.000 0.752 293 E HN 0.203 nan 8.360 nan 0.000 0.449 294 A N 1.325 124.187 122.820 0.071 0.000 1.908 294 A HA -0.171 4.106 4.320 -0.071 0.000 0.218 294 A C 2.413 180.006 177.584 0.015 0.000 1.181 294 A CA 2.075 54.145 52.037 0.055 0.000 0.627 294 A CB -0.879 18.170 19.000 0.082 0.000 0.818 294 A HN 0.442 nan 8.150 nan 0.000 0.445 295 A N -0.355 122.469 122.820 0.006 0.000 1.902 295 A HA -0.155 4.123 4.320 -0.071 0.000 0.217 295 A C 2.249 179.824 177.584 -0.016 0.000 1.181 295 A CA 1.821 53.844 52.037 -0.023 0.000 0.623 295 A CB -0.478 18.511 19.000 -0.019 0.000 0.818 295 A HN 0.593 nan 8.150 nan 0.000 0.443 296 R N -0.580 119.918 120.500 -0.003 0.000 2.075 296 R HA -0.070 4.228 4.340 -0.071 0.000 0.232 296 R C 1.790 178.090 176.300 0.001 0.000 1.126 296 R CA 1.868 57.967 56.100 -0.002 0.000 0.963 296 R CB -0.306 29.995 30.300 0.002 0.000 0.858 296 R HN 0.281 nan 8.270 nan 0.000 0.435 297 V N 1.042 120.961 119.914 0.008 0.000 2.446 297 V HA -0.042 4.035 4.120 -0.071 0.000 0.244 297 V C 1.320 177.418 176.094 0.008 0.000 1.039 297 V CA 0.945 63.252 62.300 0.010 0.000 1.045 297 V CB -0.095 31.739 31.823 0.018 0.000 0.681 297 V HN 0.241 nan 8.190 nan 0.000 0.459 298 L N 2.116 123.342 121.223 0.005 0.000 2.480 298 L HA 0.122 4.419 4.340 -0.071 0.000 0.243 298 L C 1.374 178.241 176.870 -0.006 0.000 1.315 298 L CA -0.159 54.686 54.840 0.007 0.000 1.231 298 L CB 0.383 42.448 42.059 0.011 0.000 1.444 298 L HN 0.293 nan 8.230 nan 0.000 0.409 299 V N -3.677 116.237 119.914 0.000 0.000 3.217 299 V HA 0.046 4.124 4.120 -0.071 0.000 0.264 299 V C 0.678 176.774 176.094 0.004 0.000 1.135 299 V CA 0.631 62.929 62.300 -0.004 0.000 1.142 299 V CB -0.425 31.397 31.823 -0.001 0.000 0.754 299 V HN 0.424 nan 8.190 nan 0.000 0.484 300 D N 1.014 121.426 120.400 0.019 0.000 2.268 300 D HA 0.374 4.971 4.640 -0.071 0.000 0.249 300 D C -1.845 174.481 176.300 0.044 0.000 1.008 300 D CA -1.799 52.218 54.000 0.029 0.000 0.939 300 D CB 1.701 42.523 40.800 0.037 0.000 1.170 300 D HN 0.048 nan 8.370 nan 0.000 0.468 301 P HA -0.077 nan 4.420 nan 0.000 0.219 301 P C 0.174 177.517 177.300 0.072 0.000 1.146 301 P CA 0.810 63.949 63.100 0.065 0.000 0.808 301 P CB 0.400 32.125 31.700 0.041 0.000 0.779 302 V N 1.010 120.963 119.914 0.065 0.000 2.407 302 V HA 0.309 4.386 4.120 -0.071 0.000 0.291 302 V C -2.430 173.728 176.094 0.107 0.000 1.018 302 V CA -2.114 60.230 62.300 0.074 0.000 0.842 302 V CB 1.587 33.448 31.823 0.063 0.000 0.996 302 V HN -0.124 nan 8.190 nan 0.000 0.426 303 P HA 0.193 nan 4.420 nan 0.000 0.268 303 P C -0.119 177.346 177.300 0.275 0.000 1.205 303 P CA 0.152 63.348 63.100 0.159 0.000 0.771 303 P CB 0.554 32.344 31.700 0.150 0.000 0.858 304 S N 2.220 118.007 115.700 0.145 0.000 2.672 304 S HA 0.197 4.625 4.470 -0.071 0.000 0.276 304 S C 0.917 175.374 174.600 -0.239 0.000 1.207 304 S CA -0.433 57.784 58.200 0.028 0.000 1.002 304 S CB 0.342 63.549 63.200 0.012 0.000 0.998 304 S HN 0.504 nan 8.310 nan 0.000 0.542 305 Y N 1.869 121.723 120.300 -0.743 0.000 2.128 305 Y HA -0.148 4.360 4.550 -0.071 0.000 0.284 305 Y C 2.141 177.959 175.900 -0.136 0.000 1.154 305 Y CA 2.045 59.807 58.100 -0.563 0.000 1.149 305 Y CB -0.328 37.860 38.460 -0.453 0.000 0.976 305 Y HN 0.725 nan 8.280 nan 0.000 0.505 306 K N -0.080 120.309 120.400 -0.019 0.000 2.097 306 K HA -0.223 4.054 4.320 -0.071 0.000 0.206 306 K C 2.102 178.648 176.600 -0.090 0.000 1.049 306 K CA 1.804 58.061 56.287 -0.049 0.000 0.933 306 K CB -0.233 32.296 32.500 0.049 0.000 0.717 306 K HN 0.545 nan 8.250 nan 0.000 0.442 307 Q N 0.401 120.165 119.800 -0.060 0.000 2.084 307 Q HA -0.124 4.174 4.340 -0.071 0.000 0.202 307 Q C 2.165 178.131 176.000 -0.058 0.000 0.978 307 Q CA 1.213 56.996 55.803 -0.034 0.000 0.844 307 Q CB -0.059 28.680 28.738 0.002 0.000 0.898 307 Q HN 0.080 nan 8.270 nan 0.000 0.426 308 V N 1.444 121.299 119.914 -0.098 0.000 2.332 308 V HA -0.262 3.815 4.120 -0.071 0.000 0.248 308 V C 1.997 178.011 176.094 -0.134 0.000 1.055 308 V CA 1.568 63.792 62.300 -0.127 0.000 1.038 308 V CB -0.443 31.243 31.823 -0.228 0.000 0.651 308 V HN 0.279 nan 8.190 nan 0.000 0.450 309 K N -0.178 120.104 120.400 -0.197 0.000 2.280 309 K HA -0.116 4.161 4.320 -0.071 0.000 0.202 309 K C 1.868 178.433 176.600 -0.058 0.000 1.047 309 K CA 0.837 57.038 56.287 -0.145 0.000 0.942 309 K CB -0.256 32.122 32.500 -0.203 0.000 0.739 309 K HN 0.443 nan 8.250 nan 0.000 0.457 310 Q N 0.107 119.882 119.800 -0.042 0.000 2.360 310 Q HA 0.147 4.445 4.340 -0.071 0.000 0.202 310 Q C 0.638 176.648 176.000 0.017 0.000 0.915 310 Q CA 0.154 55.954 55.803 -0.005 0.000 0.943 310 Q CB 0.245 28.982 28.738 -0.002 0.000 1.064 310 Q HN 0.276 nan 8.270 nan 0.000 0.511 311 L N 1.554 122.786 121.223 0.015 0.000 2.583 311 L HA 0.072 4.369 4.340 -0.071 0.000 0.239 311 L C 1.246 178.154 176.870 0.064 0.000 1.347 311 L CA -0.266 54.601 54.840 0.045 0.000 1.246 311 L CB 0.056 42.134 42.059 0.031 0.000 1.496 311 L HN -0.183 nan 8.230 nan 0.000 0.413 312 K N 0.182 120.630 120.400 0.081 0.000 2.026 312 K HA -0.208 4.069 4.320 -0.071 0.000 0.208 312 K C 1.754 178.430 176.600 0.127 0.000 1.048 312 K CA 1.561 57.903 56.287 0.092 0.000 0.929 312 K CB -0.321 32.236 32.500 0.094 0.000 0.713 312 K HN 0.376 nan 8.250 nan 0.000 0.439 313 Y N 1.791 122.116 120.300 0.041 0.000 2.263 313 Y HA -0.160 4.347 4.550 -0.071 0.000 0.292 313 Y C 2.130 178.068 175.900 0.062 0.000 1.130 313 Y CA 0.682 58.812 58.100 0.050 0.000 1.179 313 Y CB -0.103 38.389 38.460 0.054 0.000 0.998 313 Y HN -0.243 nan 8.280 nan 0.000 0.532 314 V N -0.190 119.798 119.914 0.124 0.000 2.287 314 V HA -0.308 3.769 4.120 -0.071 0.000 0.248 314 V C 2.619 178.712 176.094 -0.002 0.000 1.053 314 V CA 2.014 64.353 62.300 0.064 0.000 1.027 314 V CB -1.571 30.312 31.823 0.100 0.000 0.646 314 V HN 0.599 nan 8.190 nan 0.000 0.447 315 G N -0.670 108.134 108.800 0.007 0.000 2.440 315 G HA2 -0.304 3.614 3.960 -0.071 0.000 0.218 315 G HA3 -0.304 3.614 3.960 -0.071 0.000 0.218 315 G C 1.620 176.468 174.900 -0.085 0.000 1.154 315 G CA 1.302 46.399 45.100 -0.005 0.000 0.767 315 G HN 0.459 nan 8.290 nan 0.000 0.552 316 M N -0.145 119.370 119.600 -0.142 0.000 2.175 316 M HA -0.021 4.416 4.480 -0.071 0.000 0.264 316 M C 2.659 178.756 176.300 -0.339 0.000 1.063 316 M CA 0.728 55.886 55.300 -0.236 0.000 1.119 316 M CB -0.250 32.214 32.600 -0.227 0.000 1.377 316 M HN 0.096 nan 8.290 nan 0.000 0.415 317 V N 0.818 120.537 119.914 -0.324 0.000 2.343 317 V HA -0.261 3.817 4.120 -0.071 0.000 0.247 317 V C 2.261 178.362 176.094 0.012 0.000 1.051 317 V CA 1.698 63.915 62.300 -0.137 0.000 1.036 317 V CB -0.578 31.250 31.823 0.008 0.000 0.654 317 V HN 0.455 nan 8.190 nan 0.000 0.451 318 L N -0.248 120.974 121.223 -0.001 0.000 2.056 318 L HA -0.192 4.106 4.340 -0.071 0.000 0.207 318 L C 2.236 179.084 176.870 -0.036 0.000 1.078 318 L CA 2.039 56.916 54.840 0.062 0.000 0.749 318 L CB -0.783 41.335 42.059 0.097 0.000 0.901 318 L HN 0.411 nan 8.230 nan 0.000 0.433 319 N N -0.439 118.109 118.700 -0.254 0.000 2.120 319 N HA -0.241 4.456 4.740 -0.071 0.000 0.188 319 N C 1.801 176.897 175.510 -0.690 0.000 1.024 319 N CA 1.032 53.741 53.050 -0.569 0.000 0.852 319 N CB 0.015 37.721 38.487 -1.301 0.000 1.003 319 N HN 0.231 nan 8.380 nan 0.000 0.424 320 E N 1.070 120.904 120.200 -0.609 0.000 2.106 320 E HA -0.049 4.258 4.350 -0.071 0.000 0.192 320 E C 1.786 178.297 176.600 -0.147 0.000 0.984 320 E CA 1.157 57.322 56.400 -0.392 0.000 0.806 320 E CB -0.188 29.098 29.700 -0.691 0.000 0.750 320 E HN 0.357 nan 8.360 nan 0.000 0.458 321 A N 0.384 123.285 122.820 0.135 0.000 1.933 321 A HA -0.111 4.166 4.320 -0.071 0.000 0.218 321 A C 2.231 179.896 177.584 0.136 0.000 1.175 321 A CA 1.311 53.538 52.037 0.318 0.000 0.628 321 A CB -0.666 18.619 19.000 0.475 0.000 0.814 321 A HN 0.347 nan 8.150 nan 0.000 0.444 322 L N -1.178 120.081 121.223 0.059 0.000 2.201 322 L HA -0.123 4.175 4.340 -0.071 0.000 0.212 322 L C 2.708 179.608 176.870 0.049 0.000 1.105 322 L CA 1.302 56.147 54.840 0.008 0.000 0.775 322 L CB -0.417 41.596 42.059 -0.077 0.000 0.913 322 L HN 0.471 nan 8.230 nan 0.000 0.440 323 R N 0.702 121.222 120.500 0.033 0.000 2.062 323 R HA -0.141 4.156 4.340 -0.071 0.000 0.231 323 R C 2.324 178.535 176.300 -0.148 0.000 1.136 323 R CA 1.427 57.447 56.100 -0.132 0.000 0.948 323 R CB -0.176 29.901 30.300 -0.372 0.000 0.845 323 R HN 0.254 nan 8.270 nan 0.000 0.430 324 L N -1.231 119.821 121.223 -0.285 0.000 2.027 324 L HA -0.086 4.212 4.340 -0.071 0.000 0.206 324 L C 0.546 176.897 176.870 -0.864 0.000 1.074 324 L CA 1.059 55.567 54.840 -0.554 0.000 0.745 324 L CB -0.091 41.681 42.059 -0.479 0.000 0.898 324 L HN 0.273 nan 8.230 nan 0.000 0.433 325 W N 0.327 121.517 121.300 -0.184 0.000 2.104 325 W HA 0.284 4.906 4.660 -0.064 0.000 0.291 325 W C -2.241 174.081 176.519 -0.329 0.000 0.936 325 W CA -1.876 55.218 57.345 -0.418 0.000 1.856 325 W CB 0.520 29.273 29.460 -1.178 0.000 2.036 325 W HN -0.181 nan 8.180 nan 0.000 0.393 326 P HA -0.004 nan 4.420 nan 0.000 0.266 326 P C 1.046 178.352 177.300 0.010 0.000 1.215 326 P CA 0.610 63.681 63.100 -0.048 0.000 0.763 326 P CB 1.225 32.865 31.700 -0.100 0.000 0.806 327 T N -0.060 114.509 114.554 0.025 0.000 3.118 327 T HA 0.135 4.442 4.350 -0.071 0.000 0.260 327 T C 0.923 175.672 174.700 0.082 0.000 1.139 327 T CA 0.277 62.441 62.100 0.107 0.000 1.085 327 T CB -0.128 68.839 68.868 0.164 0.000 0.934 327 T HN 0.446 nan 8.240 nan 0.000 0.518 328 A N 2.818 125.667 122.820 0.049 0.000 2.802 328 A HA 0.590 4.868 4.320 -0.071 0.000 0.344 328 A C -1.517 176.117 177.584 0.082 0.000 1.215 328 A CA -1.453 50.640 52.037 0.092 0.000 0.821 328 A CB 0.962 20.032 19.000 0.117 0.000 1.099 328 A HN 0.207 nan 8.150 nan 0.000 0.479 329 P HA 0.156 nan 4.420 nan 0.000 0.241 329 P C 0.315 177.631 177.300 0.027 0.000 1.191 329 P CA 1.056 64.180 63.100 0.041 0.000 0.771 329 P CB 0.378 32.120 31.700 0.070 0.000 0.929 330 A N 0.033 122.892 122.820 0.065 0.000 2.520 330 A HA 0.658 4.935 4.320 -0.071 0.000 0.298 330 A C -1.146 176.488 177.584 0.083 0.000 1.051 330 A CA -0.638 51.396 52.037 -0.004 0.000 0.690 330 A CB 0.924 19.915 19.000 -0.016 0.000 1.281 330 A HN 0.061 nan 8.150 nan 0.000 0.402 331 F N 0.116 120.009 119.950 -0.096 0.000 2.588 331 F HA 0.878 5.362 4.527 -0.072 0.000 0.314 331 F C -0.003 175.705 175.800 -0.153 0.000 1.069 331 F CA -1.110 56.824 58.000 -0.110 0.000 0.931 331 F CB 1.701 40.650 39.000 -0.085 0.000 1.260 331 F HN 0.475 nan 8.300 nan 0.000 0.465 332 S N 2.292 117.997 115.700 0.009 0.000 2.509 332 S HA 0.849 5.276 4.470 -0.071 0.000 0.297 332 S C -1.065 173.532 174.600 -0.005 0.000 1.118 332 S CA -0.500 57.641 58.200 -0.099 0.000 1.074 332 S CB 0.684 63.818 63.200 -0.109 0.000 1.038 332 S HN 0.697 nan 8.310 nan 0.000 0.498 333 L N 3.721 124.915 121.223 -0.048 0.000 2.309 333 L HA 0.681 4.978 4.340 -0.071 0.000 0.261 333 L C -1.221 175.727 176.870 0.129 0.000 1.021 333 L CA -1.218 53.636 54.840 0.023 0.000 0.823 333 L CB 1.935 43.950 42.059 -0.072 0.000 1.366 333 L HN 0.828 nan 8.230 nan 0.000 0.423 334 Y N -0.208 120.181 120.300 0.147 0.000 2.499 334 Y HA 0.842 5.349 4.550 -0.071 0.000 0.347 334 Y C -0.266 175.785 175.900 0.252 0.000 0.987 334 Y CA -1.450 56.747 58.100 0.161 0.000 1.044 334 Y CB 1.346 39.880 38.460 0.123 0.000 1.245 334 Y HN 0.562 nan 8.280 nan 0.000 0.461 335 A N 3.698 126.696 122.820 0.297 0.000 2.492 335 A HA 0.244 4.521 4.320 -0.071 0.000 0.254 335 A C 0.660 178.226 177.584 -0.029 0.000 1.091 335 A CA -0.480 51.568 52.037 0.017 0.000 0.768 335 A CB 0.215 19.263 19.000 0.081 0.000 1.028 335 A HN 1.007 nan 8.150 nan 0.000 0.498 336 K N 0.773 121.024 120.400 -0.249 0.000 2.103 336 K HA -0.013 4.265 4.320 -0.071 0.000 0.204 336 K C 0.243 176.809 176.600 -0.057 0.000 1.052 336 K CA 1.128 57.361 56.287 -0.090 0.000 0.945 336 K CB 0.104 32.504 32.500 -0.167 0.000 0.722 336 K HN 0.771 nan 8.250 nan 0.000 0.443 337 E N 0.194 120.316 120.200 -0.130 0.000 2.446 337 E HA 0.161 4.468 4.350 -0.071 0.000 0.276 337 E C -1.383 175.159 176.600 -0.098 0.000 0.969 337 E CA -0.750 55.594 56.400 -0.092 0.000 0.800 337 E CB 1.060 30.704 29.700 -0.093 0.000 1.341 337 E HN -0.073 nan 8.360 nan 0.000 0.460 338 D N 0.833 121.199 120.400 -0.056 0.000 2.472 338 D HA 0.279 4.876 4.640 -0.071 0.000 0.237 338 D C -0.117 176.152 176.300 -0.051 0.000 1.141 338 D CA 1.110 55.089 54.000 -0.035 0.000 0.875 338 D CB 0.606 41.394 40.800 -0.020 0.000 1.192 338 D HN 0.236 nan 8.370 nan 0.000 0.450 339 T N -0.021 114.519 114.554 -0.023 0.000 2.775 339 T HA 0.347 4.655 4.350 -0.071 0.000 0.320 339 T C -1.746 172.984 174.700 0.051 0.000 1.597 339 T CA -0.688 61.403 62.100 -0.016 0.000 1.022 339 T CB 0.809 69.621 68.868 -0.094 0.000 1.485 339 T HN -0.016 nan 8.240 nan 0.000 0.494 340 V N 3.680 123.630 119.914 0.061 0.000 2.370 340 V HA 0.594 4.671 4.120 -0.071 0.000 0.283 340 V C -0.180 175.992 176.094 0.130 0.000 1.023 340 V CA -0.767 61.583 62.300 0.084 0.000 0.857 340 V CB 1.245 33.092 31.823 0.041 0.000 0.985 340 V HN 0.777 nan 8.190 nan 0.000 0.443 341 L N 4.847 126.182 121.223 0.186 0.000 2.276 341 L HA 0.705 5.002 4.340 -0.071 0.000 0.286 341 L C 1.141 178.130 176.870 0.199 0.000 1.061 341 L CA 1.236 56.200 54.840 0.208 0.000 0.807 341 L CB 0.886 43.066 42.059 0.202 0.000 1.177 341 L HN 0.940 nan 8.230 nan 0.000 0.429 342 G N 3.399 112.284 108.800 0.141 0.000 2.258 342 G HA2 -0.167 3.751 3.960 -0.071 0.000 0.274 342 G HA3 -0.167 3.751 3.960 -0.071 0.000 0.274 342 G C 1.024 175.947 174.900 0.038 0.000 1.021 342 G CA 0.677 45.840 45.100 0.106 0.000 0.798 342 G HN 1.935 nan 8.290 nan 0.000 0.507 343 G N -1.227 107.583 108.800 0.017 0.000 2.186 343 G HA2 -0.305 3.612 3.960 -0.071 0.000 0.266 343 G HA3 -0.305 3.612 3.960 -0.071 0.000 0.266 343 G C 0.708 175.546 174.900 -0.105 0.000 0.982 343 G CA 1.561 46.644 45.100 -0.027 0.000 0.670 343 G HN 0.986 nan 8.290 nan 0.000 0.533 344 E N -2.083 117.992 120.200 -0.208 0.000 2.505 344 E HA 0.201 4.508 4.350 -0.071 0.000 0.212 344 E C -0.360 175.880 176.600 -0.600 0.000 0.825 344 E CA -0.090 56.017 56.400 -0.489 0.000 1.333 344 E CB 0.724 29.898 29.700 -0.876 0.000 1.319 344 E HN 0.520 nan 8.360 nan 0.000 0.658 345 Y N 2.146 122.461 120.300 0.025 0.000 2.575 345 Y HA 0.344 4.852 4.550 -0.070 0.000 0.326 345 Y C -2.507 173.414 175.900 0.036 0.000 0.979 345 Y CA -2.937 55.179 58.100 0.027 0.000 1.286 345 Y CB 0.989 39.462 38.460 0.022 0.000 1.093 345 Y HN -0.107 nan 8.280 nan 0.000 0.501 346 P HA 0.174 nan 4.420 nan 0.000 0.271 346 P C -0.617 176.749 177.300 0.109 0.000 1.220 346 P CA 0.213 63.370 63.100 0.095 0.000 0.768 346 P CB 0.983 32.716 31.700 0.056 0.000 0.848 347 L N 2.239 123.522 121.223 0.100 0.000 2.354 347 L HA 0.501 4.798 4.340 -0.071 0.000 0.264 347 L C 0.534 177.441 176.870 0.062 0.000 1.008 347 L CA -0.866 54.033 54.840 0.098 0.000 0.819 347 L CB 2.151 44.302 42.059 0.153 0.000 1.339 347 L HN 0.264 nan 8.230 nan 0.000 0.420 348 E N 0.791 121.024 120.200 0.055 0.000 2.212 348 E HA 0.255 4.562 4.350 -0.071 0.000 0.270 348 E C -0.910 175.711 176.600 0.036 0.000 0.956 348 E CA -1.032 55.387 56.400 0.032 0.000 0.825 348 E CB 2.055 31.769 29.700 0.023 0.000 1.167 348 E HN 0.300 nan 8.360 nan 0.000 0.400 349 K N 0.703 121.112 120.400 0.014 0.000 2.511 349 K HA -0.149 4.129 4.320 -0.071 0.000 0.277 349 K C 0.691 177.319 176.600 0.047 0.000 1.025 349 K CA 1.397 57.697 56.287 0.022 0.000 1.112 349 K CB -0.247 32.248 32.500 -0.007 0.000 0.859 349 K HN 0.806 nan 8.250 nan 0.000 0.485 350 G N 3.222 112.097 108.800 0.125 0.000 2.199 350 G HA2 -0.225 3.693 3.960 -0.071 0.000 0.254 350 G HA3 -0.225 3.693 3.960 -0.071 0.000 0.254 350 G C -0.255 174.723 174.900 0.130 0.000 0.982 350 G CA 0.253 45.423 45.100 0.118 0.000 0.632 350 G HN 0.743 nan 8.290 nan 0.000 0.529 351 D N 1.048 121.522 120.400 0.123 0.000 2.423 351 D HA 0.458 5.055 4.640 -0.071 0.000 0.238 351 D C 0.739 177.119 176.300 0.133 0.000 1.142 351 D CA 0.560 54.621 54.000 0.101 0.000 0.884 351 D CB 0.985 41.838 40.800 0.089 0.000 1.199 351 D HN 0.737 nan 8.370 nan 0.000 0.438 352 E N 1.567 121.806 120.200 0.066 0.000 2.191 352 E HA 0.519 4.827 4.350 -0.071 0.000 0.274 352 E C -1.198 175.351 176.600 -0.084 0.000 0.948 352 E CA -0.741 55.678 56.400 0.031 0.000 0.802 352 E CB 0.904 30.615 29.700 0.018 0.000 1.137 352 E HN 0.307 nan 8.360 nan 0.000 0.397 353 L N 3.193 124.324 121.223 -0.153 0.000 2.342 353 L HA 0.528 4.825 4.340 -0.071 0.000 0.271 353 L C -0.354 176.273 176.870 -0.406 0.000 1.008 353 L CA -1.211 53.444 54.840 -0.308 0.000 0.818 353 L CB 1.902 43.727 42.059 -0.390 0.000 1.296 353 L HN 0.585 nan 8.230 nan 0.000 0.427 354 M N 2.655 121.910 119.600 -0.574 0.000 2.253 354 M HA 0.371 4.808 4.480 -0.071 0.000 0.314 354 M C -0.788 175.155 176.300 -0.594 0.000 1.019 354 M CA -0.663 54.244 55.300 -0.655 0.000 0.932 354 M CB 2.066 34.019 32.600 -1.079 0.000 1.606 354 M HN 0.156 nan 8.290 nan 0.000 0.430 355 V N 4.995 124.501 119.914 -0.681 0.000 2.385 355 V HA 0.204 4.281 4.120 -0.071 0.000 0.269 355 V C -0.103 175.725 176.094 -0.443 0.000 1.043 355 V CA -0.620 61.274 62.300 -0.676 0.000 0.906 355 V CB 1.190 32.288 31.823 -1.209 0.000 0.995 355 V HN 0.641 nan 8.190 nan 0.000 0.467 356 L N 7.053 128.131 121.223 -0.241 0.000 2.352 356 L HA 0.420 4.717 4.340 -0.071 0.000 0.272 356 L C 1.021 177.787 176.870 -0.173 0.000 1.109 356 L CA 0.585 55.353 54.840 -0.120 0.000 0.952 356 L CB 0.116 42.172 42.059 -0.004 0.000 1.314 356 L HN 0.593 nan 8.230 nan 0.000 0.427 357 I N 4.520 124.958 120.570 -0.221 0.000 2.151 357 I HA -0.201 3.927 4.170 -0.071 0.000 0.243 357 I C -0.548 175.274 176.117 -0.490 0.000 1.080 357 I CA 1.209 62.287 61.300 -0.369 0.000 1.339 357 I CB -1.329 36.471 38.000 -0.335 0.000 1.039 357 I HN 0.507 nan 8.210 nan 0.000 0.409 358 P HA -0.191 nan 4.420 nan 0.000 0.218 358 P C 1.569 178.741 177.300 -0.215 0.000 1.148 358 P CA 1.360 64.287 63.100 -0.289 0.000 0.822 358 P CB 0.030 31.596 31.700 -0.224 0.000 0.784 359 Q N -0.766 118.952 119.800 -0.138 0.000 2.137 359 Q HA -0.052 4.245 4.340 -0.071 0.000 0.198 359 Q C 1.929 177.918 176.000 -0.019 0.000 0.960 359 Q CA 0.728 56.493 55.803 -0.063 0.000 0.847 359 Q CB -1.173 27.554 28.738 -0.018 0.000 0.915 359 Q HN 0.076 nan 8.270 nan 0.000 0.448 360 L N -0.081 121.118 121.223 -0.040 0.000 2.042 360 L HA -0.177 4.120 4.340 -0.071 0.000 0.210 360 L C 1.444 178.473 176.870 0.265 0.000 1.076 360 L CA 1.970 56.854 54.840 0.074 0.000 0.749 360 L CB -0.602 41.468 42.059 0.018 0.000 0.893 360 L HN 0.306 nan 8.230 nan 0.000 0.432 361 H N -0.212 118.882 119.070 0.040 0.000 2.563 361 H HA 0.132 4.645 4.556 -0.072 0.000 0.272 361 H C 1.354 176.498 175.328 -0.307 0.000 1.005 361 H CA 0.596 56.584 56.048 -0.101 0.000 1.171 361 H CB -0.120 29.516 29.762 -0.210 0.000 1.351 361 H HN 0.398 nan 8.280 nan 0.000 0.602 362 R N 0.128 120.636 120.500 0.013 0.000 2.577 362 R HA 0.048 4.345 4.340 -0.071 0.000 0.344 362 R C -0.206 176.174 176.300 0.132 0.000 1.037 362 R CA -0.200 55.891 56.100 -0.015 0.000 1.102 362 R CB 0.763 31.023 30.300 -0.066 0.000 1.313 362 R HN 0.037 nan 8.270 nan 0.000 0.561 363 D N 1.783 122.353 120.400 0.283 0.000 2.349 363 D HA -0.018 4.579 4.640 -0.071 0.000 0.266 363 D C 0.598 177.056 176.300 0.263 0.000 1.293 363 D CA 0.434 54.583 54.000 0.249 0.000 0.926 363 D CB 0.870 41.812 40.800 0.236 0.000 1.090 363 D HN 0.014 nan 8.370 nan 0.000 0.502 364 K N 1.627 122.117 120.400 0.150 0.000 2.209 364 K HA -0.115 4.163 4.320 -0.071 0.000 0.204 364 K C 1.834 178.475 176.600 0.069 0.000 1.048 364 K CA 1.361 57.717 56.287 0.115 0.000 0.940 364 K CB -0.115 32.428 32.500 0.072 0.000 0.729 364 K HN 0.544 nan 8.250 nan 0.000 0.451 365 T N -0.593 113.987 114.554 0.044 0.000 2.962 365 T HA -0.036 4.271 4.350 -0.071 0.000 0.270 365 T C 1.798 176.458 174.700 -0.066 0.000 1.088 365 T CA 0.598 62.696 62.100 -0.003 0.000 1.127 365 T CB 0.019 68.886 68.868 -0.000 0.000 0.883 365 T HN -0.050 nan 8.240 nan 0.000 0.493 366 I N -1.062 119.443 120.570 -0.107 0.000 2.729 366 I HA 0.245 4.372 4.170 -0.071 0.000 0.256 366 I C 1.648 177.491 176.117 -0.457 0.000 1.115 366 I CA 0.400 61.480 61.300 -0.367 0.000 1.446 366 I CB -0.900 36.737 38.000 -0.604 0.000 1.176 366 I HN 0.335 nan 8.210 nan 0.000 0.446 367 W N 1.534 122.800 121.300 -0.057 0.000 3.114 367 W HA 0.444 5.065 4.660 -0.066 0.000 0.279 367 W C 1.231 177.702 176.519 -0.080 0.000 1.277 367 W CA 0.849 58.139 57.345 -0.092 0.000 1.630 367 W CB 0.112 29.518 29.460 -0.090 0.000 1.087 367 W HN 0.249 nan 8.180 nan 0.000 0.637 368 G N 0.741 109.609 108.800 0.112 0.000 2.566 368 G HA2 -0.235 3.682 3.960 -0.071 0.000 0.599 368 G HA3 -0.235 3.682 3.960 -0.071 0.000 0.599 368 G C -0.118 174.825 174.900 0.071 0.000 1.292 368 G CA -0.216 44.920 45.100 0.060 0.000 0.922 368 G HN -0.024 nan 8.290 nan 0.000 0.514 369 D N 0.305 120.731 120.400 0.045 0.000 2.323 369 D HA 0.050 4.647 4.640 -0.071 0.000 0.209 369 D C 1.649 177.971 176.300 0.036 0.000 0.973 369 D CA 1.251 55.275 54.000 0.040 0.000 0.874 369 D CB -0.015 40.802 40.800 0.029 0.000 0.930 369 D HN 0.592 nan 8.370 nan 0.000 0.521 370 D N 0.978 121.398 120.400 0.033 0.000 2.504 370 D HA -0.075 4.522 4.640 -0.071 0.000 0.243 370 D C 1.791 178.094 176.300 0.005 0.000 1.203 370 D CA -0.080 53.934 54.000 0.022 0.000 0.847 370 D CB -0.425 40.387 40.800 0.020 0.000 0.973 370 D HN 0.113 nan 8.370 nan 0.000 0.490 371 V N -1.765 118.150 119.914 0.003 0.000 2.546 371 V HA -0.221 3.857 4.120 -0.071 0.000 0.254 371 V C 1.646 177.682 176.094 -0.096 0.000 1.076 371 V CA 1.347 63.615 62.300 -0.052 0.000 1.087 371 V CB -0.467 31.331 31.823 -0.041 0.000 0.674 371 V HN 0.060 nan 8.190 nan 0.000 0.470 372 E N 0.217 120.392 120.200 -0.042 0.000 2.435 372 E HA 0.072 4.379 4.350 -0.071 0.000 0.195 372 E C 0.629 177.240 176.600 0.018 0.000 1.029 372 E CA 0.109 56.500 56.400 -0.016 0.000 0.865 372 E CB -0.044 29.677 29.700 0.034 0.000 0.833 372 E HN 0.727 nan 8.360 nan 0.000 0.510 373 E N 0.421 120.623 120.200 0.004 0.000 2.343 373 E HA 0.089 4.396 4.350 -0.071 0.000 0.269 373 E C -0.496 176.100 176.600 -0.007 0.000 1.047 373 E CA -0.488 55.936 56.400 0.039 0.000 0.874 373 E CB 0.587 30.309 29.700 0.037 0.000 1.033 373 E HN -0.051 nan 8.360 nan 0.000 0.409 374 F N 3.044 122.926 119.950 -0.112 0.000 2.423 374 F HA 0.175 4.661 4.527 -0.068 0.000 0.356 374 F C 0.452 176.201 175.800 -0.085 0.000 1.170 374 F CA -0.253 57.621 58.000 -0.210 0.000 1.163 374 F CB 0.206 39.077 39.000 -0.215 0.000 1.318 374 F HN 0.172 nan 8.300 nan 0.000 0.569 375 R N 7.783 128.008 120.500 -0.458 0.000 2.487 375 R HA 0.347 4.645 4.340 -0.071 0.000 0.288 375 R C -2.295 173.797 176.300 -0.347 0.000 1.394 375 R CA -1.685 54.245 56.100 -0.283 0.000 1.155 375 R CB 0.987 31.218 30.300 -0.116 0.000 1.156 375 R HN 0.262 nan 8.270 nan 0.000 0.553 376 P HA -0.147 nan 4.420 nan 0.000 0.219 376 P C 0.154 177.403 177.300 -0.085 0.000 1.146 376 P CA 1.079 63.970 63.100 -0.348 0.000 0.808 376 P CB 0.376 31.747 31.700 -0.549 0.000 0.779 377 E N -0.608 119.590 120.200 -0.004 0.000 2.331 377 E HA -0.150 4.157 4.350 -0.071 0.000 0.199 377 E C 1.852 178.434 176.600 -0.029 0.000 1.008 377 E CA 0.692 57.120 56.400 0.046 0.000 0.843 377 E CB -0.582 29.160 29.700 0.070 0.000 0.761 377 E HN 0.295 nan 8.360 nan 0.000 0.507 378 R N -0.534 119.904 120.500 -0.103 0.000 2.152 378 R HA -0.089 4.209 4.340 -0.071 0.000 0.232 378 R C 0.807 176.840 176.300 -0.445 0.000 1.117 378 R CA 0.895 56.848 56.100 -0.245 0.000 0.981 378 R CB -0.193 29.914 30.300 -0.321 0.000 0.870 378 R HN 0.201 nan 8.270 nan 0.000 0.451 379 F N 0.570 120.451 119.950 -0.115 0.000 2.645 379 F HA 0.130 4.613 4.527 -0.073 0.000 0.300 379 F C 2.326 178.085 175.800 -0.067 0.000 1.115 379 F CA 0.356 58.283 58.000 -0.122 0.000 1.355 379 F CB -0.253 38.631 39.000 -0.192 0.000 1.026 379 F HN 0.135 nan 8.300 nan 0.000 0.536 380 E N 0.627 120.848 120.200 0.034 0.000 2.085 380 E HA -0.229 4.078 4.350 -0.071 0.000 0.194 380 E C 0.925 177.547 176.600 0.037 0.000 0.994 380 E CA 1.583 58.013 56.400 0.051 0.000 0.801 380 E CB -0.423 29.297 29.700 0.033 0.000 0.743 380 E HN 0.294 nan 8.360 nan 0.000 0.453 381 N N -0.279 118.421 118.700 0.000 0.000 2.746 381 N HA 0.272 4.969 4.740 -0.071 0.000 0.250 381 N C -2.444 173.057 175.510 -0.016 0.000 1.146 381 N CA -2.318 50.729 53.050 -0.004 0.000 0.828 381 N CB 1.761 40.234 38.487 -0.024 0.000 1.158 381 N HN -0.151 nan 8.380 nan 0.000 0.519 382 P HA -0.094 nan 4.420 nan 0.000 0.218 382 P C 0.917 178.229 177.300 0.019 0.000 1.146 382 P CA 1.017 64.150 63.100 0.055 0.000 0.813 382 P CB 0.397 32.161 31.700 0.108 0.000 0.778 383 S N -0.895 114.808 115.700 0.005 0.000 2.423 383 S HA -0.069 4.359 4.470 -0.071 0.000 0.231 383 S C 1.910 176.486 174.600 -0.041 0.000 1.014 383 S CA 1.139 59.334 58.200 -0.008 0.000 0.965 383 S CB -0.650 62.547 63.200 -0.005 0.000 0.785 383 S HN 0.192 nan 8.310 nan 0.000 0.495 384 A N 1.007 123.785 122.820 -0.070 0.000 2.123 384 A HA 0.209 4.487 4.320 -0.071 0.000 0.214 384 A C 0.707 178.196 177.584 -0.158 0.000 1.152 384 A CA 0.117 52.090 52.037 -0.106 0.000 0.728 384 A CB -0.188 18.742 19.000 -0.116 0.000 0.814 384 A HN 0.336 nan 8.150 nan 0.000 0.464 385 I N 1.997 122.464 120.570 -0.171 0.000 2.662 385 I HA 0.098 4.226 4.170 -0.071 0.000 0.285 385 I C -2.239 173.783 176.117 -0.159 0.000 1.161 385 I CA -2.257 58.900 61.300 -0.238 0.000 1.415 385 I CB -0.644 37.259 38.000 -0.162 0.000 1.385 385 I HN 0.062 nan 8.210 nan 0.000 0.552 386 P HA 0.031 nan 4.420 nan 0.000 0.267 386 P C -0.049 177.207 177.300 -0.072 0.000 1.200 386 P CA -0.320 62.705 63.100 -0.126 0.000 0.772 386 P CB 0.460 32.074 31.700 -0.144 0.000 0.855 387 Q N 1.875 121.628 119.800 -0.078 0.000 2.283 387 Q HA -0.122 4.175 4.340 -0.071 0.000 0.301 387 Q C 0.217 176.157 176.000 -0.101 0.000 1.063 387 Q CA 0.504 56.206 55.803 -0.169 0.000 0.952 387 Q CB -0.063 28.547 28.738 -0.214 0.000 1.166 387 Q HN 0.549 nan 8.270 nan 0.000 0.381 388 H N 0.245 119.394 119.070 0.131 0.000 3.047 388 H HA -0.258 4.255 4.556 -0.072 0.000 0.263 388 H C 0.607 176.047 175.328 0.187 0.000 1.168 388 H CA 0.899 57.041 56.048 0.156 0.000 1.152 388 H CB -1.726 28.106 29.762 0.117 0.000 1.278 388 H HN 0.665 nan 8.280 nan 0.000 0.339 389 A N -0.038 122.934 122.820 0.254 0.000 2.021 389 A HA 0.159 4.436 4.320 -0.071 0.000 0.216 389 A C 0.761 178.708 177.584 0.606 0.000 1.163 389 A CA 0.769 52.990 52.037 0.306 0.000 0.676 389 A CB 0.226 19.255 19.000 0.048 0.000 0.818 389 A HN 0.190 nan 8.150 nan 0.000 0.453 390 F N 0.568 120.760 119.950 0.403 0.000 2.500 390 F HA 0.544 5.028 4.527 -0.073 0.000 0.349 390 F C -0.526 175.540 175.800 0.444 0.000 1.127 390 F CA -1.020 57.251 58.000 0.450 0.000 0.998 390 F CB 1.391 40.637 39.000 0.410 0.000 1.237 390 F HN -0.202 nan 8.300 nan 0.000 0.439 391 K N 7.819 128.380 120.400 0.269 0.000 3.253 391 K HA 0.241 4.518 4.320 -0.071 0.000 0.174 391 K C -2.367 174.172 176.600 -0.102 0.000 1.071 391 K CA -1.126 55.215 56.287 0.091 0.000 0.836 391 K CB 0.829 33.496 32.500 0.277 0.000 0.922 391 K HN 0.374 nan 8.250 nan 0.000 0.565 392 P HA -0.056 nan 4.420 nan 0.000 0.233 392 P C 0.144 177.071 177.300 -0.621 0.000 1.167 392 P CA 0.506 63.257 63.100 -0.582 0.000 0.770 392 P CB 0.087 31.229 31.700 -0.930 0.000 0.837 393 W N 0.587 121.829 121.300 -0.098 0.000 3.239 393 W HA 0.454 5.074 4.660 -0.067 0.000 0.368 393 W C 1.156 177.571 176.519 -0.174 0.000 1.154 393 W CA 0.360 57.657 57.345 -0.079 0.000 1.860 393 W CB -0.025 29.413 29.460 -0.036 0.000 1.094 393 W HN 0.055 nan 8.180 nan 0.000 0.643 394 G N 1.624 110.306 108.800 -0.197 0.000 2.584 394 G HA2 -0.279 3.638 3.960 -0.071 0.000 0.229 394 G HA3 -0.279 3.638 3.960 -0.071 0.000 0.229 394 G C -0.754 173.907 174.900 -0.399 0.000 1.320 394 G CA -0.297 44.335 45.100 -0.780 0.000 0.891 394 G HN 0.257 nan 8.290 nan 0.000 0.573 395 N N 0.288 118.749 118.700 -0.398 0.000 2.235 395 N HA 0.533 5.230 4.740 -0.071 0.000 0.293 395 N C 0.878 176.379 175.510 -0.015 0.000 1.083 395 N CA 0.949 53.950 53.050 -0.082 0.000 0.801 395 N CB 1.630 40.101 38.487 -0.027 0.000 1.559 395 N HN 2.366 nan 8.380 nan 0.000 0.472 396 G N 2.669 111.515 108.800 0.076 0.000 2.614 396 G HA2 -0.404 3.513 3.960 -0.071 0.000 0.303 396 G HA3 -0.404 3.513 3.960 -0.071 0.000 0.303 396 G C 0.685 175.638 174.900 0.088 0.000 1.270 396 G CA 0.928 46.080 45.100 0.087 0.000 0.988 396 G HN 0.805 nan 8.290 nan 0.000 0.551 397 Q N -0.129 119.715 119.800 0.073 0.000 2.436 397 Q HA 0.081 4.379 4.340 -0.071 0.000 0.209 397 Q C 1.824 177.909 176.000 0.142 0.000 0.965 397 Q CA 1.304 57.186 55.803 0.131 0.000 0.910 397 Q CB 0.078 28.865 28.738 0.082 0.000 0.980 397 Q HN 0.436 nan 8.270 nan 0.000 0.491 398 R N 0.621 121.124 120.500 0.004 0.000 2.466 398 R HA 0.400 4.698 4.340 -0.071 0.000 0.279 398 R C 0.142 176.448 176.300 0.009 0.000 0.976 398 R CA 0.363 56.449 56.100 -0.022 0.000 1.081 398 R CB 0.073 30.258 30.300 -0.192 0.000 1.215 398 R HN 0.318 nan 8.270 nan 0.000 0.546 399 A N 0.433 123.282 122.820 0.049 0.000 2.327 399 A HA 0.094 4.371 4.320 -0.071 0.000 0.255 399 A C 0.242 177.884 177.584 0.096 0.000 1.099 399 A CA -0.411 51.649 52.037 0.038 0.000 0.801 399 A CB 0.346 19.391 19.000 0.075 0.000 1.062 399 A HN 0.441 nan 8.150 nan 0.000 0.496 400 C N 1.620 120.998 119.300 0.129 0.000 2.601 400 C HA 0.093 4.511 4.460 -0.071 0.000 0.405 400 C C 1.740 176.718 174.990 -0.020 0.000 1.441 400 C CA 0.214 59.303 59.018 0.119 0.000 1.555 400 C CB -2.110 25.816 27.740 0.310 0.000 2.450 400 C HN 0.739 nan 8.230 nan 0.000 0.614 401 I N 4.587 125.089 120.570 -0.113 0.000 2.676 401 I HA 0.050 4.178 4.170 -0.071 0.000 0.259 401 I C 2.051 177.844 176.117 -0.540 0.000 1.194 401 I CA 1.574 62.684 61.300 -0.316 0.000 1.473 401 I CB -0.047 37.689 38.000 -0.440 0.000 1.096 401 I HN 0.927 nan 8.210 nan 0.000 0.443 402 G N -0.117 108.420 108.800 -0.439 0.000 3.181 402 G HA2 -0.114 3.803 3.960 -0.071 0.000 0.219 402 G HA3 -0.114 3.803 3.960 -0.071 0.000 0.219 402 G C 1.249 176.108 174.900 -0.068 0.000 1.182 402 G CA -0.049 44.898 45.100 -0.255 0.000 0.791 402 G HN 0.453 nan 8.290 nan 0.000 0.537 403 Q N 0.018 119.651 119.800 -0.278 0.000 2.045 403 Q HA -0.258 4.039 4.340 -0.071 0.000 0.206 403 Q C 2.318 178.061 176.000 -0.428 0.000 0.991 403 Q CA 1.916 57.245 55.803 -0.790 0.000 0.851 403 Q CB -0.006 28.042 28.738 -1.151 0.000 0.911 403 Q HN 0.380 nan 8.270 nan 0.000 0.418 404 Q N -0.233 119.482 119.800 -0.142 0.000 2.119 404 Q HA -0.111 4.186 4.340 -0.071 0.000 0.201 404 Q C 1.636 177.757 176.000 0.203 0.000 0.972 404 Q CA 1.388 57.214 55.803 0.039 0.000 0.847 404 Q CB -0.605 28.196 28.738 0.104 0.000 0.903 404 Q HN 0.451 nan 8.270 nan 0.000 0.433 405 F N 0.924 120.945 119.950 0.118 0.000 2.113 405 F HA -0.085 4.398 4.527 -0.072 0.000 0.297 405 F C 2.041 177.944 175.800 0.172 0.000 1.103 405 F CA 1.268 59.371 58.000 0.171 0.000 1.248 405 F CB -0.583 38.517 39.000 0.167 0.000 0.999 405 F HN 0.056 nan 8.300 nan 0.000 0.475 406 A N 0.637 123.730 122.820 0.455 0.000 1.908 406 A HA -0.170 4.108 4.320 -0.071 0.000 0.218 406 A C 2.326 180.082 177.584 0.287 0.000 1.181 406 A CA 2.004 54.276 52.037 0.392 0.000 0.627 406 A CB -1.231 18.041 19.000 0.453 0.000 0.818 406 A HN 0.503 nan 8.150 nan 0.000 0.445 407 L N -2.084 119.276 121.223 0.230 0.000 2.109 407 L HA -0.130 4.167 4.340 -0.071 0.000 0.207 407 L C 2.603 179.559 176.870 0.142 0.000 1.086 407 L CA 1.540 56.500 54.840 0.200 0.000 0.760 407 L CB -0.561 41.594 42.059 0.159 0.000 0.910 407 L HN 0.609 nan 8.230 nan 0.000 0.437 408 H N 0.189 119.294 119.070 0.059 0.000 2.326 408 H HA -0.226 4.287 4.556 -0.071 0.000 0.301 408 H C 2.163 177.497 175.328 0.009 0.000 1.081 408 H CA 2.051 58.116 56.048 0.028 0.000 1.334 408 H CB 0.239 30.022 29.762 0.034 0.000 1.385 408 H HN 0.288 nan 8.280 nan 0.000 0.504 409 E N 0.405 120.610 120.200 0.010 0.000 2.038 409 E HA -0.169 4.139 4.350 -0.071 0.000 0.195 409 E C 2.247 178.850 176.600 0.005 0.000 1.000 409 E CA 1.703 58.083 56.400 -0.035 0.000 0.803 409 E CB -0.642 29.057 29.700 -0.002 0.000 0.750 409 E HN 0.504 nan 8.360 nan 0.000 0.448 410 A N -0.281 122.583 122.820 0.073 0.000 1.930 410 A HA -0.131 4.147 4.320 -0.071 0.000 0.217 410 A C 2.468 180.087 177.584 0.058 0.000 1.175 410 A CA 1.998 54.093 52.037 0.097 0.000 0.627 410 A CB -1.034 18.061 19.000 0.158 0.000 0.815 410 A HN 0.406 nan 8.150 nan 0.000 0.443 411 T N 0.227 114.791 114.554 0.016 0.000 2.737 411 T HA -0.127 4.180 4.350 -0.071 0.000 0.265 411 T C 1.864 176.540 174.700 -0.041 0.000 1.038 411 T CA 1.471 63.565 62.100 -0.010 0.000 1.144 411 T CB -0.433 68.408 68.868 -0.045 0.000 0.866 411 T HN 0.358 nan 8.240 nan 0.000 0.434 412 L N 1.502 122.649 121.223 -0.127 0.000 1.990 412 L HA -0.083 4.215 4.340 -0.071 0.000 0.213 412 L C 2.408 179.267 176.870 -0.018 0.000 1.072 412 L CA 1.783 56.559 54.840 -0.108 0.000 0.755 412 L CB -0.881 41.068 42.059 -0.184 0.000 0.889 412 L HN 0.088 nan 8.230 nan 0.000 0.432 413 V N -0.685 119.225 119.914 -0.007 0.000 2.379 413 V HA -0.208 3.869 4.120 -0.071 0.000 0.245 413 V C 2.470 178.609 176.094 0.076 0.000 1.044 413 V CA 1.497 63.810 62.300 0.022 0.000 1.036 413 V CB -0.598 31.234 31.823 0.015 0.000 0.664 413 V HN 0.502 nan 8.190 nan 0.000 0.453 414 L N 1.364 122.641 121.223 0.091 0.000 2.056 414 L HA 0.016 4.314 4.340 -0.071 0.000 0.207 414 L C 2.352 179.313 176.870 0.152 0.000 1.078 414 L CA 2.324 57.242 54.840 0.130 0.000 0.749 414 L CB -1.376 40.756 42.059 0.123 0.000 0.901 414 L HN 0.273 nan 8.230 nan 0.000 0.433 415 G N -0.642 108.225 108.800 0.112 0.000 2.459 415 G HA2 -0.331 3.587 3.960 -0.071 0.000 0.217 415 G HA3 -0.331 3.587 3.960 -0.071 0.000 0.217 415 G C 1.572 176.559 174.900 0.146 0.000 1.183 415 G CA 1.202 46.369 45.100 0.112 0.000 0.776 415 G HN 0.405 nan 8.290 nan 0.000 0.552 416 M N -0.258 119.436 119.600 0.156 0.000 2.108 416 M HA -0.015 4.423 4.480 -0.071 0.000 0.261 416 M C 2.774 179.291 176.300 0.362 0.000 1.066 416 M CA 1.445 56.889 55.300 0.241 0.000 1.107 416 M CB -0.353 32.351 32.600 0.174 0.000 1.356 416 M HN 0.224 nan 8.290 nan 0.000 0.406 417 M N -0.039 119.785 119.600 0.373 0.000 2.080 417 M HA -0.224 4.213 4.480 -0.071 0.000 0.260 417 M C 2.018 178.747 176.300 0.716 0.000 1.068 417 M CA 1.663 57.359 55.300 0.660 0.000 1.109 417 M CB -0.481 32.471 32.600 0.587 0.000 1.342 417 M HN 0.262 nan 8.290 nan 0.000 0.405 418 L N -0.351 121.147 121.223 0.459 0.000 2.217 418 L HA -0.155 4.143 4.340 -0.071 0.000 0.211 418 L C 2.508 179.507 176.870 0.215 0.000 1.107 418 L CA 0.924 55.995 54.840 0.385 0.000 0.783 418 L CB -0.570 41.648 42.059 0.265 0.000 0.919 418 L HN 0.319 nan 8.230 nan 0.000 0.442 419 K N -0.632 119.835 120.400 0.112 0.000 2.062 419 K HA -0.151 4.126 4.320 -0.071 0.000 0.205 419 K C 2.039 178.476 176.600 -0.271 0.000 1.051 419 K CA 1.162 57.380 56.287 -0.116 0.000 0.941 419 K CB 0.015 32.364 32.500 -0.252 0.000 0.719 419 K HN 0.360 nan 8.250 nan 0.000 0.440 420 H N -1.462 117.533 119.070 -0.125 0.000 2.525 420 H HA 0.118 4.632 4.556 -0.072 0.000 0.275 420 H C -0.126 174.739 175.328 -0.773 0.000 0.984 420 H CA 0.552 56.298 56.048 -0.503 0.000 1.264 420 H CB 0.364 29.672 29.762 -0.757 0.000 1.432 420 H HN 0.036 nan 8.280 nan 0.000 0.549 421 F N 0.255 120.236 119.950 0.050 0.000 2.603 421 F HA 0.305 4.790 4.527 -0.069 0.000 0.317 421 F C 0.107 175.738 175.800 -0.281 0.000 1.066 421 F CA -1.159 56.716 58.000 -0.208 0.000 0.941 421 F CB 1.557 40.219 39.000 -0.564 0.000 1.291 421 F HN -0.241 nan 8.300 nan 0.000 0.472 422 D N 0.757 121.083 120.400 -0.123 0.000 2.181 422 D HA 0.418 5.015 4.640 -0.071 0.000 0.248 422 D C -1.144 174.974 176.300 -0.304 0.000 1.020 422 D CA 0.004 53.954 54.000 -0.083 0.000 0.891 422 D CB 1.760 42.553 40.800 -0.011 0.000 1.187 422 D HN 0.156 nan 8.370 nan 0.000 0.443 423 F N 0.588 120.593 119.950 0.091 0.000 2.508 423 F HA 0.279 4.764 4.527 -0.070 0.000 0.325 423 F C 0.714 176.527 175.800 0.022 0.000 1.090 423 F CA -0.783 57.237 58.000 0.033 0.000 0.945 423 F CB 1.908 40.934 39.000 0.043 0.000 1.156 423 F HN 0.095 nan 8.300 nan 0.000 0.463 424 E N 1.557 121.852 120.200 0.159 0.000 2.199 424 E HA 0.139 4.447 4.350 -0.071 0.000 0.265 424 E C -1.578 175.129 176.600 0.177 0.000 0.882 424 E CA -0.710 55.767 56.400 0.127 0.000 0.759 424 E CB 1.415 31.152 29.700 0.061 0.000 1.148 424 E HN 0.566 nan 8.360 nan 0.000 0.412 425 D N 3.316 123.812 120.400 0.162 0.000 2.558 425 D HA 0.020 4.618 4.640 -0.071 0.000 0.221 425 D C 0.890 177.260 176.300 0.117 0.000 1.143 425 D CA -0.075 54.023 54.000 0.163 0.000 1.010 425 D CB -0.170 40.710 40.800 0.132 0.000 1.068 425 D HN 0.647 nan 8.370 nan 0.000 0.511 426 H N -0.362 118.710 119.070 0.004 0.000 2.521 426 H HA -0.045 4.472 4.556 -0.064 0.000 0.286 426 H C 1.336 176.655 175.328 -0.015 0.000 1.034 426 H CA 1.433 57.471 56.048 -0.017 0.000 1.278 426 H CB 0.104 29.838 29.762 -0.046 0.000 1.386 426 H HN 0.217 nan 8.280 nan 0.000 0.567 427 T N -3.200 111.051 114.554 -0.504 0.000 3.054 427 T HA 0.037 4.344 4.350 -0.071 0.000 0.255 427 T C 0.699 175.339 174.700 -0.100 0.000 1.035 427 T CA 0.022 61.925 62.100 -0.328 0.000 0.941 427 T CB -0.346 68.314 68.868 -0.348 0.000 1.026 427 T HN 0.452 nan 8.240 nan 0.000 0.533 428 N N 1.246 119.927 118.700 -0.032 0.000 2.714 428 N HA -0.234 4.464 4.740 -0.071 0.000 0.253 428 N C -0.514 175.029 175.510 0.055 0.000 1.024 428 N CA 0.191 53.253 53.050 0.019 0.000 0.726 428 N CB -2.373 36.109 38.487 -0.007 0.000 0.908 428 N HN 0.784 nan 8.380 nan 0.000 0.542 429 Y N 0.728 121.029 120.300 0.002 0.000 2.895 429 Y HA 0.037 4.576 4.550 -0.018 0.000 0.334 429 Y C 0.761 176.696 175.900 0.059 0.000 1.261 429 Y CA 0.435 58.564 58.100 0.048 0.000 1.560 429 Y CB 0.394 38.972 38.460 0.196 0.000 1.253 429 Y HN 0.357 nan 8.280 nan 0.000 0.582 430 E N 6.821 126.648 120.200 -0.621 0.000 2.115 430 E HA 0.272 4.579 4.350 -0.071 0.000 0.282 430 E C -1.245 174.692 176.600 -1.105 0.000 0.987 430 E CA -1.070 54.970 56.400 -0.600 0.000 0.797 430 E CB 0.590 30.102 29.700 -0.314 0.000 1.086 430 E HN 0.732 nan 8.360 nan 0.000 0.397 431 L N 4.874 125.614 121.223 -0.806 0.000 2.559 431 L HA 0.098 4.395 4.340 -0.071 0.000 0.274 431 L C -0.789 175.791 176.870 -0.484 0.000 1.205 431 L CA 0.992 55.373 54.840 -0.764 0.000 0.907 431 L CB 0.586 42.286 42.059 -0.599 0.000 1.153 431 L HN 0.532 nan 8.230 nan 0.000 0.490 432 D N 5.510 125.702 120.400 -0.347 0.000 2.473 432 D HA 0.280 4.877 4.640 -0.071 0.000 0.253 432 D C -0.759 175.421 176.300 -0.201 0.000 1.233 432 D CA -0.241 53.630 54.000 -0.215 0.000 0.908 432 D CB 0.632 41.355 40.800 -0.128 0.000 1.170 432 D HN 0.471 nan 8.370 nan 0.000 0.558 433 I N 3.546 123.965 120.570 -0.251 0.000 2.322 433 I HA 0.161 4.289 4.170 -0.071 0.000 0.292 433 I C 0.777 176.803 176.117 -0.152 0.000 1.060 433 I CA -0.497 60.653 61.300 -0.251 0.000 1.309 433 I CB 0.717 38.455 38.000 -0.437 0.000 1.415 433 I HN 0.119 nan 8.210 nan 0.000 0.492 434 K N 7.208 127.541 120.400 -0.111 0.000 2.249 434 K HA 0.292 4.570 4.320 -0.071 0.000 0.280 434 K C -0.517 176.060 176.600 -0.039 0.000 1.033 434 K CA -0.361 55.887 56.287 -0.066 0.000 0.946 434 K CB 0.814 33.282 32.500 -0.054 0.000 1.005 434 K HN 0.510 nan 8.250 nan 0.000 0.469 435 E N 2.971 123.158 120.200 -0.021 0.000 2.171 435 E HA 0.181 4.489 4.350 -0.071 0.000 0.271 435 E C -0.340 176.272 176.600 0.019 0.000 0.916 435 E CA -0.565 55.838 56.400 0.005 0.000 0.774 435 E CB 1.988 31.690 29.700 0.004 0.000 1.128 435 E HN 0.883 nan 8.360 nan 0.000 0.403 436 T N -0.677 113.900 114.554 0.038 0.000 1.999 436 T HA 0.095 4.403 4.350 -0.071 0.000 0.176 436 T C 0.972 175.719 174.700 0.078 0.000 0.685 436 T CA -0.574 61.558 62.100 0.053 0.000 1.245 436 T CB -0.252 68.647 68.868 0.052 0.000 2.785 436 T HN 0.273 nan 8.240 nan 0.000 0.425 437 L N 2.420 123.704 121.223 0.103 0.000 2.217 437 L HA 0.300 4.597 4.340 -0.071 0.000 0.211 437 L C 0.882 177.820 176.870 0.114 0.000 1.107 437 L CA 1.674 56.593 54.840 0.131 0.000 0.783 437 L CB -0.634 41.534 42.059 0.181 0.000 0.919 437 L HN 0.994 nan 8.230 nan 0.000 0.442 438 T N -3.227 111.379 114.554 0.086 0.000 2.773 438 T HA 0.564 4.872 4.350 -0.071 0.000 0.278 438 T C -0.392 174.358 174.700 0.083 0.000 1.011 438 T CA -0.883 61.267 62.100 0.084 0.000 1.014 438 T CB 1.180 70.082 68.868 0.057 0.000 1.293 438 T HN 0.006 nan 8.240 nan 0.000 0.554 439 L N 0.863 122.163 121.223 0.129 0.000 2.334 439 L HA 0.784 5.081 4.340 -0.071 0.000 0.273 439 L C -0.236 176.756 176.870 0.203 0.000 1.013 439 L CA -1.067 53.874 54.840 0.168 0.000 0.816 439 L CB 1.787 43.989 42.059 0.239 0.000 1.278 439 L HN 0.947 nan 8.230 nan 0.000 0.431 440 K N 1.228 121.651 120.400 0.038 0.000 2.579 440 K HA 0.524 4.801 4.320 -0.071 0.000 0.284 440 K C -3.021 173.284 176.600 -0.491 0.000 0.990 440 K CA -1.645 54.467 56.287 -0.291 0.000 0.880 440 K CB 2.327 34.717 32.500 -0.183 0.000 1.488 440 K HN 0.138 nan 8.250 nan 0.000 0.425 441 P HA 0.106 nan 4.420 nan 0.000 0.245 441 P C -0.973 176.195 177.300 -0.220 0.000 1.740 441 P CA -0.045 62.719 63.100 -0.559 0.000 1.125 441 P CB 0.680 31.863 31.700 -0.862 0.000 1.747 442 E N 2.604 122.737 120.200 -0.112 0.000 2.415 442 E HA 0.222 4.529 4.350 -0.071 0.000 0.263 442 E C 1.150 177.780 176.600 0.050 0.000 0.995 442 E CA 0.592 56.969 56.400 -0.038 0.000 0.915 442 E CB -0.276 29.405 29.700 -0.031 0.000 0.951 442 E HN 0.678 nan 8.360 nan 0.000 0.449 443 G N 4.002 112.802 108.800 -0.001 0.000 2.155 443 G HA2 -0.322 3.595 3.960 -0.071 0.000 0.257 443 G HA3 -0.322 3.595 3.960 -0.071 0.000 0.257 443 G C -0.070 174.730 174.900 -0.167 0.000 0.983 443 G CA 0.163 45.268 45.100 0.008 0.000 0.676 443 G HN 0.559 nan 8.290 nan 0.000 0.528 444 F N 2.181 121.747 119.950 -0.640 0.000 2.541 444 F HA 0.494 4.979 4.527 -0.071 0.000 0.378 444 F C 0.603 176.116 175.800 -0.478 0.000 1.068 444 F CA -0.717 56.634 58.000 -1.083 0.000 1.199 444 F CB 0.684 39.115 39.000 -0.949 0.000 1.091 444 F HN 0.590 nan 8.300 nan 0.000 0.555 445 V N 5.809 125.349 119.914 -0.623 0.000 2.962 445 V HA 0.927 5.005 4.120 -0.071 0.000 0.313 445 V C -0.819 175.034 176.094 -0.402 0.000 1.099 445 V CA -0.535 61.514 62.300 -0.419 0.000 0.971 445 V CB 1.105 32.877 31.823 -0.084 0.000 1.028 445 V HN 0.940 nan 8.190 nan 0.000 0.430 446 V N -0.231 119.525 119.914 -0.263 0.000 3.206 446 V HA 0.728 4.805 4.120 -0.071 0.000 0.305 446 V C -0.915 175.041 176.094 -0.230 0.000 1.257 446 V CA -1.042 61.187 62.300 -0.117 0.000 1.057 446 V CB 2.144 33.845 31.823 -0.203 0.000 1.075 446 V HN 1.018 nan 8.190 nan 0.000 0.443 447 K N 1.067 121.320 120.400 -0.245 0.000 2.221 447 K HA 0.853 5.130 4.320 -0.071 0.000 0.258 447 K C -0.696 175.722 176.600 -0.303 0.000 0.944 447 K CA -0.381 55.679 56.287 -0.379 0.000 0.823 447 K CB 2.166 34.407 32.500 -0.432 0.000 1.113 447 K HN 1.163 nan 8.250 nan 0.000 0.431 448 A N 2.002 124.559 122.820 -0.439 0.000 2.291 448 A HA 0.574 4.851 4.320 -0.071 0.000 0.311 448 A C -0.489 176.931 177.584 -0.273 0.000 1.224 448 A CA -0.773 50.922 52.037 -0.570 0.000 0.821 448 A CB 0.752 19.156 19.000 -0.993 0.000 1.172 448 A HN 0.672 nan 8.150 nan 0.000 0.494 449 K N 1.545 121.853 120.400 -0.155 0.000 2.234 449 K HA 0.663 4.941 4.320 -0.071 0.000 0.277 449 K C 0.316 176.978 176.600 0.103 0.000 1.038 449 K CA 0.019 56.296 56.287 -0.017 0.000 0.888 449 K CB 1.109 33.584 32.500 -0.041 0.000 1.091 449 K HN 1.232 nan 8.250 nan 0.000 0.467 450 S N 1.237 117.037 115.700 0.168 0.000 2.560 450 S HA 0.080 4.507 4.470 -0.071 0.000 0.284 450 S C 0.641 175.211 174.600 -0.049 0.000 1.327 450 S CA 0.024 58.257 58.200 0.054 0.000 1.055 450 S CB 0.357 63.587 63.200 0.051 0.000 0.868 450 S HN 0.617 nan 8.310 nan 0.000 0.506 451 K N 1.715 122.035 120.400 -0.133 0.000 2.404 451 K HA 0.069 4.347 4.320 -0.071 0.000 0.194 451 K C 0.016 176.568 176.600 -0.080 0.000 1.023 451 K CA -0.135 56.094 56.287 -0.097 0.000 1.094 451 K CB 0.173 32.602 32.500 -0.119 0.000 0.841 451 K HN 0.587 nan 8.250 nan 0.000 0.523 452 K N 0.492 120.845 120.400 -0.078 0.000 3.257 452 K HA -0.172 4.105 4.320 -0.071 0.000 0.270 452 K C -0.357 176.223 176.600 -0.034 0.000 0.984 452 K CA 0.717 56.977 56.287 -0.045 0.000 0.739 452 K CB -2.382 30.100 32.500 -0.030 0.000 1.351 452 K HN 0.318 nan 8.250 nan 0.000 0.463 453 I N 1.293 121.852 120.570 -0.020 0.000 2.354 453 I HA 0.306 4.433 4.170 -0.071 0.000 0.292 453 I C -1.760 174.411 176.117 0.091 0.000 0.989 453 I CA -2.782 58.513 61.300 -0.009 0.000 1.188 453 I CB 1.651 39.567 38.000 -0.139 0.000 1.342 453 I HN 0.034 nan 8.210 nan 0.000 0.457 454 P HA 0.010 nan 4.420 nan 0.000 0.263 454 P C -0.781 176.589 177.300 0.117 0.000 1.168 454 P CA 0.344 63.475 63.100 0.052 0.000 0.759 454 P CB 0.794 32.508 31.700 0.024 0.000 0.782 455 L N 0.000 121.245 121.223 0.036 0.000 2.949 455 L HA 0.000 4.297 4.340 -0.071 0.000 0.249 455 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 455 L CB 0.000 41.918 42.059 -0.235 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502