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 3dss_1_A DATA FIRST_RESID 12 DATA SEQUENCE EQAEAKRLER EQKLKLYQSA TQAVFQKRQA GELDESVLEL TSQILGANPD DATA SEQUENCE FATLWNCRRE VLQHLETEKS PEESAALVKA ELGFLESCLR VNPKSYGTWH DATA SEQUENCE HRCWLLSRLP EPNWARELEL CARFLEADER NFHCWDYRRF VAAQAAVAPA DATA SEQUENCE EELAFTDSLI TRNFSNYSSW HYRSCLLPQL HPQPXXXXXX RLPENVLLKE DATA SEQUENCE LELVQNAFFT DPNDQSAWFY HRWLLGAGSG RCELSVEKST VLQSELESCK DATA SEQUENCE ELQELEPENK WCLLTIILLM RALDPLLYEK ETLQYFSTLK AVDPMRAAYL DATA SEQUENCE DDLRSKFLLE NSVLKMEYA 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.599 176.600 -0.001 0.000 1.382 12 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 12 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 13 Q N 0.180 119.980 119.800 -0.001 0.000 2.432 13 Q HA 0.696 4.883 4.340 -0.254 0.000 0.205 13 Q C 2.301 178.300 176.000 -0.002 0.000 0.945 13 Q CA 2.266 58.069 55.803 -0.001 0.000 0.924 13 Q CB -0.118 28.620 28.738 -0.000 0.000 1.016 13 Q HN 1.434 nan 8.270 nan 0.000 0.503 14 A N 0.273 123.092 122.820 -0.002 0.000 2.030 14 A HA 0.328 4.495 4.320 -0.254 0.000 0.215 14 A C 2.235 179.817 177.584 -0.004 0.000 1.164 14 A CA 1.460 53.495 52.037 -0.003 0.000 0.697 14 A CB -0.286 18.712 19.000 -0.003 0.000 0.827 14 A HN 0.687 nan 8.150 nan 0.000 0.457 15 E N -0.031 120.167 120.200 -0.004 0.000 2.072 15 E HA 0.088 4.286 4.350 -0.254 0.000 0.190 15 E C 2.231 178.828 176.600 -0.004 0.000 0.982 15 E CA 1.636 58.034 56.400 -0.004 0.000 0.803 15 E CB -1.081 28.617 29.700 -0.003 0.000 0.755 15 E HN 0.904 nan 8.360 nan 0.000 0.453 16 A N 0.975 123.793 122.820 -0.003 0.000 1.940 16 A HA 0.035 4.202 4.320 -0.254 0.000 0.219 16 A C 2.689 180.271 177.584 -0.004 0.000 1.176 16 A CA 3.259 55.294 52.037 -0.003 0.000 0.631 16 A CB -0.816 18.182 19.000 -0.002 0.000 0.814 16 A HN 0.699 nan 8.150 nan 0.000 0.446 17 K N -0.906 119.491 120.400 -0.004 0.000 2.097 17 K HA -0.039 4.129 4.320 -0.254 0.000 0.205 17 K C 2.440 179.036 176.600 -0.008 0.000 1.050 17 K CA 2.126 58.410 56.287 -0.005 0.000 0.938 17 K CB -1.396 31.101 32.500 -0.005 0.000 0.718 17 K HN 0.731 nan 8.250 nan 0.000 0.442 18 R N 0.166 120.661 120.500 -0.008 0.000 2.075 18 R HA 0.288 4.476 4.340 -0.254 0.000 0.232 18 R C 2.958 179.252 176.300 -0.010 0.000 1.126 18 R CA 2.037 58.131 56.100 -0.010 0.000 0.963 18 R CB -1.825 28.470 30.300 -0.009 0.000 0.858 18 R HN 0.867 nan 8.270 nan 0.000 0.435 19 L N 0.032 121.250 121.223 -0.008 0.000 2.072 19 L HA 0.232 4.420 4.340 -0.254 0.000 0.205 19 L C 2.767 179.633 176.870 -0.006 0.000 1.079 19 L CA 2.631 57.467 54.840 -0.007 0.000 0.752 19 L CB -1.870 40.186 42.059 -0.005 0.000 0.906 19 L HN 0.705 nan 8.230 nan 0.000 0.436 20 E N 1.056 121.252 120.200 -0.006 0.000 2.110 20 E HA -0.266 3.932 4.350 -0.254 0.000 0.193 20 E C 2.314 178.911 176.600 -0.006 0.000 0.988 20 E CA 1.558 57.956 56.400 -0.004 0.000 0.804 20 E CB -0.691 29.008 29.700 -0.003 0.000 0.745 20 E HN 0.930 nan 8.360 nan 0.000 0.458 21 R N -0.082 120.412 120.500 -0.010 0.000 2.153 21 R HA 0.126 4.314 4.340 -0.254 0.000 0.218 21 R C 2.369 178.656 176.300 -0.021 0.000 1.072 21 R CA 2.025 58.114 56.100 -0.017 0.000 0.990 21 R CB -0.550 29.737 30.300 -0.021 0.000 0.889 21 R HN 0.413 nan 8.270 nan 0.000 0.452 22 E N 1.100 121.289 120.200 -0.017 0.000 2.072 22 E HA -0.194 4.004 4.350 -0.254 0.000 0.191 22 E C 1.984 178.579 176.600 -0.009 0.000 0.985 22 E CA 1.468 57.858 56.400 -0.016 0.000 0.801 22 E CB -0.628 29.065 29.700 -0.013 0.000 0.750 22 E HN 0.581 nan 8.360 nan 0.000 0.452 23 Q N -0.007 119.791 119.800 -0.004 0.000 2.079 23 Q HA -0.055 4.132 4.340 -0.254 0.000 0.200 23 Q C 2.283 178.289 176.000 0.011 0.000 0.974 23 Q CA 1.573 57.377 55.803 0.002 0.000 0.840 23 Q CB 0.137 28.875 28.738 0.001 0.000 0.898 23 Q HN 0.437 nan 8.270 nan 0.000 0.430 24 K N 0.023 120.428 120.400 0.009 0.000 2.063 24 K HA -0.126 4.042 4.320 -0.254 0.000 0.208 24 K C 2.074 178.699 176.600 0.042 0.000 1.048 24 K CA 1.020 57.321 56.287 0.025 0.000 0.928 24 K CB -0.366 32.142 32.500 0.013 0.000 0.713 24 K HN 0.278 nan 8.250 nan 0.000 0.442 25 L N 1.087 122.312 121.223 0.003 0.000 2.046 25 L HA -0.193 3.994 4.340 -0.254 0.000 0.208 25 L C 2.412 179.314 176.870 0.053 0.000 1.077 25 L CA 1.401 56.233 54.840 -0.014 0.000 0.747 25 L CB -0.300 41.721 42.059 -0.064 0.000 0.896 25 L HN 0.156 nan 8.230 nan 0.000 0.432 26 K N -0.025 120.395 120.400 0.034 0.000 2.097 26 K HA -0.137 4.031 4.320 -0.254 0.000 0.206 26 K C 2.072 178.700 176.600 0.047 0.000 1.049 26 K CA 1.116 57.424 56.287 0.035 0.000 0.933 26 K CB -0.174 32.335 32.500 0.015 0.000 0.717 26 K HN 0.242 nan 8.250 nan 0.000 0.442 27 L N -0.263 120.990 121.223 0.050 0.000 2.027 27 L HA -0.203 3.985 4.340 -0.254 0.000 0.206 27 L C 2.485 179.389 176.870 0.057 0.000 1.074 27 L CA 1.314 56.177 54.840 0.038 0.000 0.745 27 L CB -0.611 41.466 42.059 0.030 0.000 0.898 27 L HN 0.183 nan 8.230 nan 0.000 0.433 28 Y N 0.907 121.186 120.300 -0.034 0.000 2.081 28 Y HA -0.395 4.002 4.550 -0.254 0.000 0.280 28 Y C 2.916 178.790 175.900 -0.045 0.000 1.163 28 Y CA 2.250 60.330 58.100 -0.033 0.000 1.135 28 Y CB -0.164 38.285 38.460 -0.019 0.000 0.970 28 Y HN 0.171 nan 8.280 nan 0.000 0.498 29 Q N -0.053 119.895 119.800 0.247 0.000 2.084 29 Q HA -0.205 3.983 4.340 -0.254 0.000 0.202 29 Q C 2.409 178.400 176.000 -0.015 0.000 0.978 29 Q CA 2.372 58.251 55.803 0.126 0.000 0.844 29 Q CB -0.270 28.533 28.738 0.108 0.000 0.898 29 Q HN 0.642 nan 8.270 nan 0.000 0.426 30 S N -0.026 115.664 115.700 -0.016 0.000 2.368 30 S HA -0.113 4.205 4.470 -0.254 0.000 0.225 30 S C 2.109 176.650 174.600 -0.098 0.000 1.030 30 S CA 0.979 59.151 58.200 -0.046 0.000 0.999 30 S CB -0.584 62.598 63.200 -0.029 0.000 0.844 30 S HN 0.482 nan 8.310 nan 0.000 0.459 31 A N 1.750 124.493 122.820 -0.129 0.000 1.898 31 A HA -0.006 4.162 4.320 -0.254 0.000 0.216 31 A C 2.429 179.846 177.584 -0.278 0.000 1.181 31 A CA 2.005 53.930 52.037 -0.187 0.000 0.620 31 A CB -1.644 17.236 19.000 -0.200 0.000 0.819 31 A HN 0.566 nan 8.150 nan 0.000 0.442 32 T N 0.121 114.461 114.554 -0.356 0.000 2.708 32 T HA -0.194 4.003 4.350 -0.254 0.000 0.266 32 T C 2.067 176.465 174.700 -0.502 0.000 1.037 32 T CA 1.759 63.550 62.100 -0.514 0.000 1.146 32 T CB -0.305 68.289 68.868 -0.456 0.000 0.865 32 T HN 0.616 nan 8.240 nan 0.000 0.435 33 Q N 0.581 120.221 119.800 -0.267 0.000 2.077 33 Q HA -0.112 4.075 4.340 -0.254 0.000 0.206 33 Q C 2.736 178.684 176.000 -0.087 0.000 0.989 33 Q CA 1.574 57.300 55.803 -0.128 0.000 0.853 33 Q CB -0.368 28.337 28.738 -0.055 0.000 0.907 33 Q HN 0.571 nan 8.270 nan 0.000 0.418 34 A N 0.254 123.007 122.820 -0.112 0.000 1.902 34 A HA -0.153 4.015 4.320 -0.254 0.000 0.217 34 A C 2.342 179.880 177.584 -0.076 0.000 1.181 34 A CA 1.481 53.469 52.037 -0.082 0.000 0.623 34 A CB -0.748 18.196 19.000 -0.094 0.000 0.818 34 A HN 0.223 nan 8.150 nan 0.000 0.443 35 V N -0.803 119.026 119.914 -0.141 0.000 2.295 35 V HA -0.221 3.746 4.120 -0.254 0.000 0.246 35 V C 2.372 178.513 176.094 0.079 0.000 1.049 35 V CA 1.918 64.156 62.300 -0.104 0.000 1.024 35 V CB -0.970 30.715 31.823 -0.229 0.000 0.648 35 V HN 0.535 nan 8.190 nan 0.000 0.447 36 F N 1.106 121.004 119.950 -0.088 0.000 2.171 36 F HA -0.174 4.201 4.527 -0.254 0.000 0.300 36 F C 2.837 178.608 175.800 -0.049 0.000 1.090 36 F CA 1.309 59.273 58.000 -0.059 0.000 1.293 36 F CB -1.500 37.484 39.000 -0.027 0.000 1.013 36 F HN 0.327 nan 8.300 nan 0.000 0.486 37 Q N 0.690 120.575 119.800 0.141 0.000 2.046 37 Q HA -0.201 3.987 4.340 -0.254 0.000 0.200 37 Q C 2.182 178.197 176.000 0.024 0.000 0.975 37 Q CA 1.930 57.769 55.803 0.060 0.000 0.836 37 Q CB -1.006 27.751 28.738 0.031 0.000 0.896 37 Q HN 0.445 nan 8.270 nan 0.000 0.428 38 K N -0.360 120.046 120.400 0.010 0.000 2.057 38 K HA -0.110 4.057 4.320 -0.254 0.000 0.207 38 K C 2.462 179.051 176.600 -0.019 0.000 1.049 38 K CA 1.228 57.505 56.287 -0.016 0.000 0.931 38 K CB -0.124 32.356 32.500 -0.033 0.000 0.714 38 K HN 0.404 nan 8.250 nan 0.000 0.440 39 R N 1.357 121.857 120.500 0.000 0.000 2.073 39 R HA -0.211 3.977 4.340 -0.254 0.000 0.234 39 R C 2.431 178.711 176.300 -0.033 0.000 1.134 39 R CA 1.862 57.950 56.100 -0.019 0.000 0.952 39 R CB -0.110 30.190 30.300 0.001 0.000 0.850 39 R HN 0.246 nan 8.270 nan 0.000 0.433 40 Q N -0.304 119.483 119.800 -0.021 0.000 2.181 40 Q HA -0.134 4.054 4.340 -0.254 0.000 0.205 40 Q C 1.529 177.512 176.000 -0.028 0.000 0.980 40 Q CA 1.796 57.581 55.803 -0.029 0.000 0.862 40 Q CB -0.086 28.642 28.738 -0.017 0.000 0.905 40 Q HN 0.441 nan 8.270 nan 0.000 0.429 41 A N -0.368 122.437 122.820 -0.024 0.000 2.206 41 A HA 0.256 4.423 4.320 -0.254 0.000 0.211 41 A C 1.491 179.050 177.584 -0.042 0.000 1.158 41 A CA 0.777 52.797 52.037 -0.028 0.000 0.761 41 A CB -0.527 18.459 19.000 -0.023 0.000 0.801 41 A HN 0.675 nan 8.150 nan 0.000 0.473 42 G N -0.295 108.472 108.800 -0.055 0.000 2.160 42 G HA2 -0.246 3.561 3.960 -0.254 0.000 0.251 42 G HA3 -0.246 3.561 3.960 -0.254 0.000 0.251 42 G C -0.202 174.630 174.900 -0.113 0.000 1.008 42 G CA 0.310 45.361 45.100 -0.083 0.000 0.724 42 G HN 0.665 nan 8.290 nan 0.000 0.514 43 E N 0.108 120.255 120.200 -0.088 0.000 1.861 43 E HA 0.383 4.581 4.350 -0.254 0.000 0.263 43 E C 0.416 176.954 176.600 -0.102 0.000 1.137 43 E CA -0.307 56.040 56.400 -0.089 0.000 0.944 43 E CB 0.318 29.985 29.700 -0.055 0.000 1.092 43 E HN 0.399 nan 8.360 nan 0.000 0.420 44 L N 4.440 125.560 121.223 -0.171 0.000 2.397 44 L HA 0.196 4.384 4.340 -0.254 0.000 0.263 44 L C -0.237 176.620 176.870 -0.023 0.000 1.136 44 L CA -0.274 54.482 54.840 -0.140 0.000 1.019 44 L CB -0.503 41.388 42.059 -0.280 0.000 1.352 44 L HN 0.461 nan 8.230 nan 0.000 0.420 45 D N -1.942 118.451 120.400 -0.011 0.000 2.652 45 D HA 0.220 4.708 4.640 -0.254 0.000 0.285 45 D C 0.513 176.806 176.300 -0.011 0.000 1.173 45 D CA -0.748 53.264 54.000 0.019 0.000 0.981 45 D CB 0.836 41.642 40.800 0.010 0.000 1.440 45 D HN -0.043 nan 8.370 nan 0.000 0.485 46 E N -0.548 119.645 120.200 -0.012 0.000 2.204 46 E HA -0.133 4.065 4.350 -0.254 0.000 0.195 46 E C 1.802 178.363 176.600 -0.064 0.000 0.990 46 E CA 1.636 58.014 56.400 -0.036 0.000 0.821 46 E CB -0.198 29.485 29.700 -0.028 0.000 0.750 46 E HN 0.489 nan 8.360 nan 0.000 0.477 47 S N -0.143 115.522 115.700 -0.059 0.000 2.399 47 S HA -0.144 4.174 4.470 -0.254 0.000 0.231 47 S C 2.108 176.647 174.600 -0.101 0.000 1.022 47 S CA 1.016 59.172 58.200 -0.074 0.000 0.983 47 S CB -0.497 62.668 63.200 -0.059 0.000 0.803 47 S HN 0.109 nan 8.310 nan 0.000 0.480 48 V N 1.463 121.318 119.914 -0.098 0.000 2.358 48 V HA -0.080 3.887 4.120 -0.254 0.000 0.246 48 V C 2.538 178.529 176.094 -0.173 0.000 1.047 48 V CA 1.359 63.583 62.300 -0.127 0.000 1.035 48 V CB -0.832 30.930 31.823 -0.102 0.000 0.658 48 V HN 0.363 nan 8.190 nan 0.000 0.452 49 L N -0.233 120.894 121.223 -0.160 0.000 2.046 49 L HA -0.111 4.077 4.340 -0.254 0.000 0.208 49 L C 2.513 179.219 176.870 -0.273 0.000 1.077 49 L CA 1.716 56.422 54.840 -0.222 0.000 0.747 49 L CB -1.123 40.835 42.059 -0.168 0.000 0.896 49 L HN 0.350 nan 8.230 nan 0.000 0.432 50 E N -0.182 119.899 120.200 -0.199 0.000 2.051 50 E HA -0.192 4.005 4.350 -0.254 0.000 0.192 50 E C 2.339 178.822 176.600 -0.196 0.000 0.991 50 E CA 1.217 57.506 56.400 -0.184 0.000 0.799 50 E CB -0.124 29.501 29.700 -0.125 0.000 0.748 50 E HN 0.412 nan 8.360 nan 0.000 0.449 51 L N 0.541 121.650 121.223 -0.188 0.000 2.017 51 L HA -0.196 3.992 4.340 -0.254 0.000 0.208 51 L C 2.822 179.538 176.870 -0.258 0.000 1.073 51 L CA 1.954 56.674 54.840 -0.199 0.000 0.745 51 L CB -0.771 41.174 42.059 -0.190 0.000 0.894 51 L HN 0.251 nan 8.230 nan 0.000 0.432 52 T N -3.552 110.817 114.554 -0.309 0.000 2.915 52 T HA -0.153 4.045 4.350 -0.254 0.000 0.269 52 T C 2.016 176.505 174.700 -0.352 0.000 1.071 52 T CA 1.117 62.986 62.100 -0.385 0.000 1.132 52 T CB -0.513 68.093 68.868 -0.437 0.000 0.878 52 T HN 0.449 nan 8.240 nan 0.000 0.479 53 S N 1.833 117.309 115.700 -0.373 0.000 2.399 53 S HA -0.180 4.138 4.470 -0.254 0.000 0.231 53 S C 2.142 176.707 174.600 -0.058 0.000 1.022 53 S CA 0.848 58.866 58.200 -0.304 0.000 0.983 53 S CB -0.693 62.221 63.200 -0.477 0.000 0.803 53 S HN 0.658 nan 8.310 nan 0.000 0.480 54 Q N 0.239 119.970 119.800 -0.115 0.000 2.364 54 Q HA 0.182 4.370 4.340 -0.254 0.000 0.207 54 Q C 1.768 177.734 176.000 -0.056 0.000 0.970 54 Q CA 1.236 56.999 55.803 -0.067 0.000 0.888 54 Q CB -0.241 28.443 28.738 -0.090 0.000 0.951 54 Q HN 0.686 nan 8.270 nan 0.000 0.469 55 I N -1.136 119.361 120.570 -0.121 0.000 3.300 55 I HA -0.102 3.915 4.170 -0.254 0.000 0.279 55 I C 1.665 177.754 176.117 -0.046 0.000 1.172 55 I CA 0.247 61.473 61.300 -0.123 0.000 1.431 55 I CB 0.157 37.945 38.000 -0.353 0.000 1.240 55 I HN 0.071 nan 8.210 nan 0.000 0.453 56 L N 0.961 122.104 121.223 -0.134 0.000 2.201 56 L HA -0.040 4.147 4.340 -0.254 0.000 0.212 56 L C 2.598 179.451 176.870 -0.029 0.000 1.105 56 L CA 1.289 56.027 54.840 -0.169 0.000 0.775 56 L CB -0.875 40.891 42.059 -0.489 0.000 0.913 56 L HN 0.329 nan 8.230 nan 0.000 0.440 57 G N -0.092 108.727 108.800 0.031 0.000 2.446 57 G HA2 -0.289 3.518 3.960 -0.254 0.000 0.217 57 G HA3 -0.289 3.518 3.960 -0.254 0.000 0.217 57 G C 1.662 176.579 174.900 0.028 0.000 1.168 57 G CA 0.886 45.996 45.100 0.016 0.000 0.771 57 G HN 0.477 nan 8.290 nan 0.000 0.551 58 A N -0.219 122.636 122.820 0.057 0.000 2.081 58 A HA 0.198 4.366 4.320 -0.254 0.000 0.214 58 A C 1.211 178.850 177.584 0.092 0.000 1.158 58 A CA 0.456 52.534 52.037 0.068 0.000 0.724 58 A CB 0.146 19.195 19.000 0.083 0.000 0.826 58 A HN 0.355 nan 8.150 nan 0.000 0.463 59 N N 0.126 118.904 118.700 0.130 0.000 2.703 59 N HA 0.150 4.738 4.740 -0.254 0.000 0.283 59 N C -2.523 173.092 175.510 0.176 0.000 1.851 59 N CA -0.857 52.301 53.050 0.181 0.000 0.826 59 N CB 1.190 39.885 38.487 0.347 0.000 1.239 59 N HN 0.240 nan 8.380 nan 0.000 0.495 60 P HA -0.030 nan 4.420 nan 0.000 0.230 60 P C 0.234 177.777 177.300 0.405 0.000 1.158 60 P CA 0.924 64.193 63.100 0.281 0.000 0.769 60 P CB 0.458 32.305 31.700 0.245 0.000 0.807 61 D N -0.872 119.700 120.400 0.287 0.000 2.340 61 D HA 0.007 4.494 4.640 -0.254 0.000 0.220 61 D C 0.369 176.867 176.300 0.331 0.000 1.039 61 D CA -0.080 54.095 54.000 0.292 0.000 0.866 61 D CB -0.580 40.340 40.800 0.200 0.000 0.913 61 D HN 0.286 nan 8.370 nan 0.000 0.523 62 F N 1.604 121.630 119.950 0.127 0.000 2.679 62 F HA 0.181 4.556 4.527 -0.254 0.000 0.351 62 F C 1.605 177.451 175.800 0.078 0.000 1.279 62 F CA -0.925 57.120 58.000 0.074 0.000 1.227 62 F CB 0.452 39.453 39.000 0.002 0.000 1.623 62 F HN -0.080 nan 8.300 nan 0.000 0.666 63 A N 2.432 125.534 122.820 0.470 0.000 1.940 63 A HA -0.207 3.961 4.320 -0.254 0.000 0.219 63 A C 2.160 179.895 177.584 0.251 0.000 1.176 63 A CA 2.341 54.609 52.037 0.384 0.000 0.631 63 A CB -0.845 18.324 19.000 0.282 0.000 0.814 63 A HN 0.626 nan 8.150 nan 0.000 0.446 64 T N 0.508 115.214 114.554 0.254 0.000 2.833 64 T HA -0.085 4.113 4.350 -0.254 0.000 0.269 64 T C 1.706 176.350 174.700 -0.094 0.000 1.054 64 T CA 1.429 63.600 62.100 0.118 0.000 1.135 64 T CB -0.366 68.651 68.868 0.250 0.000 0.869 64 T HN 0.423 nan 8.240 nan 0.000 0.466 65 L N -1.210 119.778 121.223 -0.390 0.000 2.093 65 L HA -0.024 4.164 4.340 -0.254 0.000 0.208 65 L C 2.386 179.011 176.870 -0.409 0.000 1.085 65 L CA 1.204 55.712 54.840 -0.553 0.000 0.755 65 L CB -0.575 40.924 42.059 -0.934 0.000 0.904 65 L HN 0.375 nan 8.230 nan 0.000 0.435 66 W N 0.787 121.953 121.300 -0.223 0.000 2.358 66 W HA -0.180 4.328 4.660 -0.254 0.000 0.303 66 W C 2.539 178.889 176.519 -0.283 0.000 1.208 66 W CA 0.553 57.718 57.345 -0.301 0.000 1.274 66 W CB -0.442 28.883 29.460 -0.224 0.000 1.138 66 W HN 0.196 nan 8.180 nan 0.000 0.515 67 N N -0.077 118.648 118.700 0.043 0.000 2.104 67 N HA -0.181 4.406 4.740 -0.254 0.000 0.190 67 N C 1.497 176.960 175.510 -0.078 0.000 1.024 67 N CA 1.866 54.894 53.050 -0.038 0.000 0.853 67 N CB -1.254 37.230 38.487 -0.004 0.000 1.008 67 N HN 0.146 nan 8.380 nan 0.000 0.424 68 C N 0.932 120.177 119.300 -0.093 0.000 2.413 68 C HA -0.026 4.282 4.460 -0.254 0.000 0.276 68 C C 2.629 177.561 174.990 -0.096 0.000 1.248 68 C CA 0.316 59.275 59.018 -0.098 0.000 1.742 68 C CB -0.900 26.763 27.740 -0.128 0.000 2.017 68 C HN 0.477 nan 8.230 nan 0.000 0.481 69 R N 0.416 120.842 120.500 -0.124 0.000 2.081 69 R HA -0.098 4.090 4.340 -0.254 0.000 0.235 69 R C 2.457 178.763 176.300 0.011 0.000 1.131 69 R CA 1.251 57.310 56.100 -0.068 0.000 0.960 69 R CB -0.314 29.936 30.300 -0.085 0.000 0.856 69 R HN 0.600 nan 8.270 nan 0.000 0.436 70 R N 0.721 121.172 120.500 -0.082 0.000 2.075 70 R HA -0.124 4.063 4.340 -0.254 0.000 0.232 70 R C 2.134 178.426 176.300 -0.013 0.000 1.126 70 R CA 1.388 57.344 56.100 -0.240 0.000 0.963 70 R CB -0.165 29.679 30.300 -0.759 0.000 0.858 70 R HN 0.385 nan 8.270 nan 0.000 0.435 71 E N 0.230 120.423 120.200 -0.013 0.000 2.085 71 E HA -0.165 4.033 4.350 -0.254 0.000 0.194 71 E C 2.060 178.717 176.600 0.094 0.000 0.994 71 E CA 1.388 57.816 56.400 0.047 0.000 0.801 71 E CB -0.024 29.680 29.700 0.006 0.000 0.743 71 E HN 0.093 nan 8.360 nan 0.000 0.453 72 V N 1.400 121.354 119.914 0.066 0.000 2.295 72 V HA -0.252 3.716 4.120 -0.254 0.000 0.246 72 V C 2.306 178.490 176.094 0.150 0.000 1.049 72 V CA 1.504 63.861 62.300 0.094 0.000 1.024 72 V CB -0.424 31.420 31.823 0.035 0.000 0.648 72 V HN 0.250 nan 8.190 nan 0.000 0.447 73 L N -0.633 120.690 121.223 0.167 0.000 2.046 73 L HA -0.236 3.952 4.340 -0.254 0.000 0.208 73 L C 2.681 179.679 176.870 0.212 0.000 1.077 73 L CA 1.615 56.579 54.840 0.207 0.000 0.747 73 L CB -0.632 41.617 42.059 0.316 0.000 0.896 73 L HN 0.369 nan 8.230 nan 0.000 0.432 74 Q N -0.986 118.970 119.800 0.260 0.000 2.084 74 Q HA -0.273 3.915 4.340 -0.254 0.000 0.202 74 Q C 2.163 178.255 176.000 0.153 0.000 0.978 74 Q CA 1.944 57.878 55.803 0.220 0.000 0.844 74 Q CB -0.240 28.648 28.738 0.251 0.000 0.898 74 Q HN 0.529 nan 8.270 nan 0.000 0.426 75 H N 0.609 119.727 119.070 0.081 0.000 2.321 75 H HA -0.060 4.344 4.556 -0.254 0.000 0.300 75 H C 1.818 177.171 175.328 0.042 0.000 1.087 75 H CA 1.502 57.581 56.048 0.051 0.000 1.319 75 H CB -0.171 29.613 29.762 0.035 0.000 1.379 75 H HN 0.107 nan 8.280 nan 0.000 0.501 76 L N 0.220 121.431 121.223 -0.020 0.000 2.131 76 L HA -0.132 4.056 4.340 -0.254 0.000 0.210 76 L C 2.533 179.354 176.870 -0.081 0.000 1.092 76 L CA 1.583 56.379 54.840 -0.072 0.000 0.759 76 L CB -0.473 41.607 42.059 0.036 0.000 0.903 76 L HN 0.439 nan 8.230 nan 0.000 0.435 77 E N 0.638 120.819 120.200 -0.033 0.000 2.118 77 E HA -0.241 3.956 4.350 -0.254 0.000 0.195 77 E C 1.996 178.561 176.600 -0.059 0.000 0.992 77 E CA 2.154 58.538 56.400 -0.027 0.000 0.804 77 E CB -0.215 29.489 29.700 0.006 0.000 0.741 77 E HN 0.507 nan 8.360 nan 0.000 0.458 78 T N -1.483 113.011 114.554 -0.101 0.000 2.857 78 T HA -0.178 4.020 4.350 -0.254 0.000 0.266 78 T C 1.746 176.374 174.700 -0.119 0.000 1.048 78 T CA 1.305 63.343 62.100 -0.104 0.000 1.139 78 T CB -0.397 68.401 68.868 -0.117 0.000 0.874 78 T HN 0.576 nan 8.240 nan 0.000 0.455 79 E N 0.463 120.557 120.200 -0.176 0.000 2.460 79 E HA 0.198 4.396 4.350 -0.254 0.000 0.200 79 E C 0.516 177.070 176.600 -0.076 0.000 1.011 79 E CA -0.341 55.980 56.400 -0.131 0.000 0.912 79 E CB 0.213 29.807 29.700 -0.177 0.000 0.953 79 E HN 0.349 nan 8.360 nan 0.000 0.494 80 K N 1.676 122.036 120.400 -0.067 0.000 2.095 80 K HA 0.240 4.408 4.320 -0.254 0.000 0.252 80 K C 0.040 176.621 176.600 -0.031 0.000 0.977 80 K CA -0.362 55.902 56.287 -0.039 0.000 0.900 80 K CB 1.677 34.160 32.500 -0.029 0.000 1.060 80 K HN 0.114 nan 8.250 nan 0.000 0.449 81 S N 1.122 116.808 115.700 -0.023 0.000 2.576 81 S HA 0.055 4.373 4.470 -0.254 0.000 0.272 81 S C -1.556 173.032 174.600 -0.020 0.000 1.352 81 S CA -0.980 57.208 58.200 -0.020 0.000 1.021 81 S CB 0.416 63.607 63.200 -0.016 0.000 0.887 81 S HN 0.418 nan 8.310 nan 0.000 0.542 82 P HA -0.173 nan 4.420 nan 0.000 0.216 82 P C 1.317 178.605 177.300 -0.020 0.000 1.150 82 P CA 1.556 64.643 63.100 -0.021 0.000 0.843 82 P CB 0.014 31.701 31.700 -0.021 0.000 0.787 83 E N 0.364 120.553 120.200 -0.017 0.000 2.106 83 E HA -0.187 4.010 4.350 -0.254 0.000 0.192 83 E C 1.970 178.562 176.600 -0.013 0.000 0.984 83 E CA 0.923 57.313 56.400 -0.016 0.000 0.806 83 E CB -0.196 29.496 29.700 -0.014 0.000 0.750 83 E HN 0.251 nan 8.360 nan 0.000 0.458 84 E N -0.023 120.169 120.200 -0.012 0.000 2.077 84 E HA -0.129 4.069 4.350 -0.254 0.000 0.193 84 E C 2.220 178.815 176.600 -0.007 0.000 0.989 84 E CA 1.169 57.563 56.400 -0.010 0.000 0.800 84 E CB 0.035 29.729 29.700 -0.011 0.000 0.746 84 E HN 0.117 nan 8.360 nan 0.000 0.452 85 S N 0.436 116.129 115.700 -0.011 0.000 2.383 85 S HA -0.138 4.180 4.470 -0.254 0.000 0.227 85 S C 2.051 176.646 174.600 -0.008 0.000 1.026 85 S CA 0.903 59.099 58.200 -0.007 0.000 0.981 85 S CB -0.107 63.085 63.200 -0.014 0.000 0.818 85 S HN 0.375 nan 8.310 nan 0.000 0.472 86 A N 1.485 124.296 122.820 -0.015 0.000 1.933 86 A HA 0.123 4.291 4.320 -0.254 0.000 0.218 86 A C 2.333 179.911 177.584 -0.010 0.000 1.175 86 A CA 1.640 53.666 52.037 -0.019 0.000 0.628 86 A CB -1.010 17.976 19.000 -0.024 0.000 0.814 86 A HN 0.507 nan 8.150 nan 0.000 0.444 87 A N -0.335 122.481 122.820 -0.006 0.000 1.902 87 A HA -0.052 4.116 4.320 -0.254 0.000 0.217 87 A C 2.175 179.764 177.584 0.010 0.000 1.181 87 A CA 1.491 53.528 52.037 0.000 0.000 0.623 87 A CB -0.574 18.425 19.000 -0.002 0.000 0.818 87 A HN 0.469 nan 8.150 nan 0.000 0.443 88 L N -0.716 120.515 121.223 0.013 0.000 2.046 88 L HA -0.159 4.029 4.340 -0.254 0.000 0.208 88 L C 2.560 179.457 176.870 0.044 0.000 1.077 88 L CA 1.026 55.882 54.840 0.028 0.000 0.747 88 L CB -0.380 41.699 42.059 0.033 0.000 0.896 88 L HN 0.260 nan 8.230 nan 0.000 0.432 89 V N -0.126 119.806 119.914 0.031 0.000 2.295 89 V HA -0.309 3.659 4.120 -0.254 0.000 0.246 89 V C 2.447 178.560 176.094 0.032 0.000 1.049 89 V CA 1.785 64.103 62.300 0.029 0.000 1.024 89 V CB -0.458 31.360 31.823 -0.009 0.000 0.648 89 V HN 0.424 nan 8.190 nan 0.000 0.447 90 K N 0.095 120.505 120.400 0.018 0.000 2.097 90 K HA -0.118 4.050 4.320 -0.254 0.000 0.206 90 K C 2.292 178.919 176.600 0.045 0.000 1.049 90 K CA 1.410 57.709 56.287 0.020 0.000 0.933 90 K CB -0.407 32.097 32.500 0.006 0.000 0.717 90 K HN 0.476 nan 8.250 nan 0.000 0.442 91 A N 1.435 124.285 122.820 0.050 0.000 1.933 91 A HA -0.224 3.944 4.320 -0.254 0.000 0.218 91 A C 2.053 179.713 177.584 0.127 0.000 1.175 91 A CA 1.770 53.848 52.037 0.069 0.000 0.628 91 A CB -0.368 18.657 19.000 0.041 0.000 0.814 91 A HN 0.256 nan 8.150 nan 0.000 0.444 92 E N 0.043 120.325 120.200 0.137 0.000 2.106 92 E HA -0.082 4.116 4.350 -0.254 0.000 0.192 92 E C 1.833 178.566 176.600 0.222 0.000 0.984 92 E CA 0.945 57.485 56.400 0.233 0.000 0.806 92 E CB -0.340 29.494 29.700 0.225 0.000 0.750 92 E HN 0.615 nan 8.360 nan 0.000 0.458 93 L N -0.739 120.556 121.223 0.119 0.000 2.083 93 L HA -0.071 4.116 4.340 -0.254 0.000 0.209 93 L C 2.418 179.328 176.870 0.066 0.000 1.083 93 L CA 1.255 56.135 54.840 0.066 0.000 0.752 93 L CB -0.655 41.423 42.059 0.032 0.000 0.899 93 L HN 0.301 nan 8.230 nan 0.000 0.433 94 G N -0.480 108.375 108.800 0.093 0.000 2.402 94 G HA2 -0.310 3.497 3.960 -0.254 0.000 0.216 94 G HA3 -0.310 3.497 3.960 -0.254 0.000 0.216 94 G C 1.462 176.436 174.900 0.122 0.000 1.162 94 G CA 0.418 45.571 45.100 0.087 0.000 0.777 94 G HN 0.276 nan 8.290 nan 0.000 0.539 95 F N 1.381 121.353 119.950 0.037 0.000 2.095 95 F HA -0.003 4.372 4.527 -0.253 0.000 0.298 95 F C 2.398 178.234 175.800 0.059 0.000 1.104 95 F CA 1.173 59.203 58.000 0.050 0.000 1.232 95 F CB -0.421 38.624 39.000 0.074 0.000 0.987 95 F HN 0.054 nan 8.300 nan 0.000 0.475 96 L N 0.086 121.264 121.223 -0.076 0.000 2.042 96 L HA -0.236 3.952 4.340 -0.254 0.000 0.210 96 L C 2.586 179.275 176.870 -0.301 0.000 1.076 96 L CA 2.017 56.714 54.840 -0.239 0.000 0.749 96 L CB -0.773 41.211 42.059 -0.127 0.000 0.893 96 L HN 0.241 nan 8.230 nan 0.000 0.432 97 E N -0.429 119.669 120.200 -0.170 0.000 2.106 97 E HA -0.190 4.008 4.350 -0.254 0.000 0.192 97 E C 2.227 178.779 176.600 -0.080 0.000 0.984 97 E CA 1.301 57.635 56.400 -0.109 0.000 0.806 97 E CB 0.147 29.846 29.700 -0.002 0.000 0.750 97 E HN 0.361 nan 8.360 nan 0.000 0.458 98 S N -0.183 115.458 115.700 -0.098 0.000 2.382 98 S HA -0.176 4.141 4.470 -0.254 0.000 0.228 98 S C 2.050 176.561 174.600 -0.148 0.000 1.027 98 S CA 1.018 59.168 58.200 -0.084 0.000 0.991 98 S CB -0.281 62.894 63.200 -0.041 0.000 0.823 98 S HN 0.455 nan 8.310 nan 0.000 0.469 99 C N 1.225 120.347 119.300 -0.298 0.000 2.446 99 C HA 0.081 4.389 4.460 -0.254 0.000 0.277 99 C C 2.481 177.337 174.990 -0.223 0.000 1.275 99 C CA 0.347 59.190 59.018 -0.292 0.000 1.727 99 C CB -1.441 26.058 27.740 -0.402 0.000 2.010 99 C HN 0.534 nan 8.230 nan 0.000 0.486 100 L N 0.188 121.229 121.223 -0.304 0.000 2.131 100 L HA -0.146 4.042 4.340 -0.254 0.000 0.210 100 L C 2.863 179.744 176.870 0.018 0.000 1.092 100 L CA 1.371 55.995 54.840 -0.361 0.000 0.759 100 L CB -0.621 40.962 42.059 -0.793 0.000 0.903 100 L HN 0.354 nan 8.230 nan 0.000 0.435 101 R N -0.701 119.865 120.500 0.109 0.000 2.120 101 R HA -0.116 4.071 4.340 -0.254 0.000 0.234 101 R C 2.182 178.510 176.300 0.046 0.000 1.123 101 R CA 1.123 57.294 56.100 0.118 0.000 0.975 101 R CB -0.255 30.066 30.300 0.035 0.000 0.866 101 R HN 0.228 nan 8.270 nan 0.000 0.446 102 V N 0.666 120.580 119.914 0.000 0.000 2.346 102 V HA -0.082 3.886 4.120 -0.254 0.000 0.244 102 V C 0.680 176.774 176.094 -0.000 0.000 1.037 102 V CA 1.050 63.347 62.300 -0.005 0.000 1.029 102 V CB -0.261 31.551 31.823 -0.019 0.000 0.663 102 V HN 0.267 nan 8.190 nan 0.000 0.454 103 N N 0.244 118.929 118.700 -0.026 0.000 2.648 103 N HA 0.242 4.829 4.740 -0.254 0.000 0.261 103 N C -2.366 173.098 175.510 -0.076 0.000 1.138 103 N CA -1.666 51.366 53.050 -0.031 0.000 0.804 103 N CB 1.920 40.390 38.487 -0.028 0.000 1.237 103 N HN 0.085 nan 8.380 nan 0.000 0.532 104 P HA 0.095 nan 4.420 nan 0.000 0.245 104 P C -0.120 177.217 177.300 0.061 0.000 1.212 104 P CA 0.518 63.634 63.100 0.025 0.000 0.774 104 P CB 0.306 32.144 31.700 0.230 0.000 0.999 105 K N -0.400 119.935 120.400 -0.108 0.000 2.618 105 K HA 0.207 4.375 4.320 -0.254 0.000 0.207 105 K C 0.261 176.510 176.600 -0.586 0.000 1.058 105 K CA -0.095 55.970 56.287 -0.370 0.000 1.086 105 K CB 0.645 33.066 32.500 -0.133 0.000 0.827 105 K HN -0.095 nan 8.250 nan 0.000 0.481 106 S N 0.139 115.606 115.700 -0.389 0.000 2.438 106 S HA 0.169 4.487 4.470 -0.254 0.000 0.293 106 S C 0.867 175.351 174.600 -0.193 0.000 1.141 106 S CA -0.564 57.501 58.200 -0.224 0.000 1.080 106 S CB 0.341 63.502 63.200 -0.065 0.000 0.978 106 S HN 0.228 nan 8.310 nan 0.000 0.479 107 Y N 3.939 124.220 120.300 -0.032 0.000 2.165 107 Y HA -0.048 4.349 4.550 -0.255 0.000 0.286 107 Y C 2.539 178.473 175.900 0.056 0.000 1.155 107 Y CA 1.887 60.057 58.100 0.118 0.000 1.164 107 Y CB -0.799 37.769 38.460 0.180 0.000 0.978 107 Y HN 0.817 nan 8.280 nan 0.000 0.513 108 G N -1.272 107.619 108.800 0.151 0.000 2.418 108 G HA2 -0.235 3.573 3.960 -0.254 0.000 0.217 108 G HA3 -0.235 3.573 3.960 -0.254 0.000 0.217 108 G C 1.710 176.233 174.900 -0.629 0.000 1.158 108 G CA 1.630 46.663 45.100 -0.112 0.000 0.771 108 G HN 0.362 nan 8.290 nan 0.000 0.545 109 T N 0.131 114.371 114.554 -0.523 0.000 2.737 109 T HA -0.139 4.059 4.350 -0.254 0.000 0.265 109 T C 2.016 176.337 174.700 -0.631 0.000 1.038 109 T CA 1.251 62.878 62.100 -0.788 0.000 1.144 109 T CB -0.324 68.227 68.868 -0.529 0.000 0.866 109 T HN 0.532 nan 8.240 nan 0.000 0.434 110 W N 0.978 122.049 121.300 -0.382 0.000 2.363 110 W HA -0.056 4.453 4.660 -0.252 0.000 0.296 110 W C 2.496 178.890 176.519 -0.209 0.000 1.212 110 W CA 0.850 57.991 57.345 -0.340 0.000 1.260 110 W CB -0.492 28.823 29.460 -0.242 0.000 1.131 110 W HN 0.436 nan 8.180 nan 0.000 0.530 111 H N -1.206 117.873 119.070 0.015 0.000 2.353 111 H HA -0.224 4.180 4.556 -0.254 0.000 0.300 111 H C 2.197 177.515 175.328 -0.017 0.000 1.090 111 H CA 2.016 58.068 56.048 0.008 0.000 1.327 111 H CB -0.450 29.321 29.762 0.015 0.000 1.383 111 H HN 0.246 nan 8.280 nan 0.000 0.508 112 H N 0.779 119.583 119.070 -0.445 0.000 2.387 112 H HA -0.114 4.289 4.556 -0.254 0.000 0.299 112 H C 2.614 177.848 175.328 -0.157 0.000 1.090 112 H CA 1.308 57.110 56.048 -0.410 0.000 1.332 112 H CB 0.103 29.441 29.762 -0.707 0.000 1.386 112 H HN 0.306 nan 8.280 nan 0.000 0.516 113 R N -0.100 120.261 120.500 -0.232 0.000 2.081 113 R HA -0.115 4.072 4.340 -0.254 0.000 0.235 113 R C 2.692 179.012 176.300 0.033 0.000 1.131 113 R CA 1.565 57.573 56.100 -0.154 0.000 0.960 113 R CB -0.381 29.743 30.300 -0.294 0.000 0.856 113 R HN 0.319 nan 8.270 nan 0.000 0.436 114 C N -0.556 118.763 119.300 0.031 0.000 2.413 114 C HA -0.149 4.159 4.460 -0.254 0.000 0.276 114 C C 2.267 177.241 174.990 -0.026 0.000 1.236 114 C CA 0.676 59.669 59.018 -0.043 0.000 1.735 114 C CB -1.284 26.259 27.740 -0.329 0.000 2.031 114 C HN 0.758 nan 8.230 nan 0.000 0.474 115 W N 1.141 122.249 121.300 -0.319 0.000 2.335 115 W HA -0.182 4.325 4.660 -0.254 0.000 0.311 115 W C 2.229 178.663 176.519 -0.141 0.000 1.213 115 W CA 1.619 58.811 57.345 -0.255 0.000 1.274 115 W CB -0.591 28.643 29.460 -0.377 0.000 1.148 115 W HN 0.250 nan 8.180 nan 0.000 0.498 116 L N 0.344 121.541 121.223 -0.043 0.000 2.005 116 L HA -0.193 3.995 4.340 -0.254 0.000 0.207 116 L C 2.412 179.172 176.870 -0.183 0.000 1.072 116 L CA 1.808 56.528 54.840 -0.199 0.000 0.744 116 L CB -1.268 40.748 42.059 -0.072 0.000 0.895 116 L HN 0.023 nan 8.230 nan 0.000 0.433 117 L N -0.372 120.852 121.223 0.002 0.000 2.083 117 L HA -0.175 4.013 4.340 -0.254 0.000 0.209 117 L C 2.709 179.646 176.870 0.110 0.000 1.083 117 L CA 2.062 56.935 54.840 0.056 0.000 0.752 117 L CB -1.513 40.738 42.059 0.319 0.000 0.899 117 L HN 0.606 nan 8.230 nan 0.000 0.433 118 S N 0.094 115.910 115.700 0.194 0.000 2.474 118 S HA -0.169 4.149 4.470 -0.254 0.000 0.235 118 S C 1.731 176.318 174.600 -0.021 0.000 0.997 118 S CA 0.656 58.979 58.200 0.205 0.000 0.949 118 S CB -0.341 62.985 63.200 0.211 0.000 0.766 118 S HN 0.629 nan 8.310 nan 0.000 0.517 119 R N -0.399 119.976 120.500 -0.208 0.000 2.334 119 R HA 0.342 4.530 4.340 -0.254 0.000 0.212 119 R C -0.387 175.805 176.300 -0.179 0.000 0.897 119 R CA -0.494 55.453 56.100 -0.254 0.000 1.056 119 R CB -0.333 29.674 30.300 -0.489 0.000 1.046 119 R HN 0.230 nan 8.270 nan 0.000 0.513 120 L N 2.894 124.022 121.223 -0.158 0.000 2.426 120 L HA 0.222 4.409 4.340 -0.254 0.000 0.271 120 L C -1.364 175.442 176.870 -0.108 0.000 1.169 120 L CA -2.368 52.386 54.840 -0.143 0.000 0.836 120 L CB 0.787 42.737 42.059 -0.182 0.000 1.112 120 L HN -0.086 nan 8.230 nan 0.000 0.465 121 P HA -0.241 nan 4.420 nan 0.000 0.209 121 P C 0.635 177.894 177.300 -0.067 0.000 1.167 121 P CA 1.841 64.901 63.100 -0.067 0.000 0.941 121 P CB 0.398 32.062 31.700 -0.061 0.000 0.787 122 E N -4.832 115.308 120.200 -0.100 0.000 3.525 122 E HA -0.046 4.152 4.350 -0.254 0.000 0.173 122 E C -2.006 174.458 176.600 -0.227 0.000 0.593 122 E CA 0.165 56.483 56.400 -0.136 0.000 2.840 122 E CB -1.651 27.974 29.700 -0.126 0.000 1.385 122 E HN 0.230 nan 8.360 nan 0.000 0.746 123 P HA 0.215 nan 4.420 nan 0.000 0.278 123 P C -0.893 175.998 177.300 -0.681 0.000 1.238 123 P CA -0.066 62.651 63.100 -0.639 0.000 0.794 123 P CB 0.763 31.784 31.700 -1.131 0.000 0.955 124 N N 1.666 120.058 118.700 -0.514 0.000 2.645 124 N HA 0.073 4.661 4.740 -0.254 0.000 0.233 124 N C 0.411 175.769 175.510 -0.253 0.000 1.058 124 N CA -0.423 52.445 53.050 -0.303 0.000 0.942 124 N CB -0.304 38.091 38.487 -0.154 0.000 1.210 124 N HN 0.435 nan 8.380 nan 0.000 0.512 125 W N 2.463 123.736 121.300 -0.046 0.000 2.436 125 W HA 0.025 4.533 4.660 -0.253 0.000 0.284 125 W C 2.110 178.593 176.519 -0.060 0.000 1.225 125 W CA 0.501 57.802 57.345 -0.074 0.000 1.271 125 W CB 0.069 29.455 29.460 -0.123 0.000 1.114 125 W HN 0.623 nan 8.180 nan 0.000 0.559 126 A N 0.696 123.610 122.820 0.156 0.000 1.933 126 A HA -0.205 3.962 4.320 -0.254 0.000 0.218 126 A C 2.003 179.628 177.584 0.068 0.000 1.175 126 A CA 1.646 53.732 52.037 0.082 0.000 0.628 126 A CB -0.780 18.248 19.000 0.048 0.000 0.814 126 A HN 0.310 nan 8.150 nan 0.000 0.444 127 R N -0.441 120.095 120.500 0.060 0.000 2.115 127 R HA -0.127 4.061 4.340 -0.254 0.000 0.230 127 R C 1.642 178.009 176.300 0.111 0.000 1.111 127 R CA 1.488 57.624 56.100 0.060 0.000 0.976 127 R CB -0.143 30.173 30.300 0.027 0.000 0.870 127 R HN 0.486 nan 8.270 nan 0.000 0.445 128 E N 0.765 121.061 120.200 0.159 0.000 2.107 128 E HA -0.144 4.054 4.350 -0.254 0.000 0.191 128 E C 2.135 178.867 176.600 0.221 0.000 0.982 128 E CA 0.702 57.262 56.400 0.267 0.000 0.809 128 E CB -0.166 29.763 29.700 0.382 0.000 0.756 128 E HN 0.391 nan 8.360 nan 0.000 0.459 129 L N 0.869 122.162 121.223 0.117 0.000 2.083 129 L HA -0.209 3.979 4.340 -0.254 0.000 0.209 129 L C 2.547 179.425 176.870 0.013 0.000 1.083 129 L CA 1.213 56.061 54.840 0.012 0.000 0.752 129 L CB -0.221 41.808 42.059 -0.050 0.000 0.899 129 L HN 0.089 nan 8.230 nan 0.000 0.433 130 E N 0.618 120.851 120.200 0.056 0.000 2.107 130 E HA -0.219 3.978 4.350 -0.254 0.000 0.191 130 E C 2.115 178.785 176.600 0.116 0.000 0.982 130 E CA 0.909 57.346 56.400 0.061 0.000 0.809 130 E CB -0.237 29.496 29.700 0.055 0.000 0.756 130 E HN 0.388 nan 8.360 nan 0.000 0.459 131 L N -0.182 121.148 121.223 0.177 0.000 2.042 131 L HA -0.252 3.936 4.340 -0.254 0.000 0.210 131 L C 2.152 179.248 176.870 0.378 0.000 1.076 131 L CA 1.892 56.904 54.840 0.286 0.000 0.749 131 L CB -0.379 41.863 42.059 0.305 0.000 0.893 131 L HN 0.308 nan 8.230 nan 0.000 0.432 132 C N -0.124 119.347 119.300 0.284 0.000 2.432 132 C HA -0.133 4.175 4.460 -0.254 0.000 0.277 132 C C 3.098 178.151 174.990 0.104 0.000 1.249 132 C CA 0.637 59.772 59.018 0.195 0.000 1.725 132 C CB -1.562 26.210 27.740 0.053 0.000 2.028 132 C HN 0.750 nan 8.230 nan 0.000 0.477 133 A N 0.612 123.471 122.820 0.064 0.000 1.917 133 A HA -0.224 3.944 4.320 -0.254 0.000 0.219 133 A C 2.272 179.918 177.584 0.105 0.000 1.182 133 A CA 1.647 53.755 52.037 0.118 0.000 0.633 133 A CB -0.572 18.497 19.000 0.116 0.000 0.819 133 A HN 0.669 nan 8.150 nan 0.000 0.448 134 R N -1.884 118.670 120.500 0.091 0.000 2.073 134 R HA -0.115 4.072 4.340 -0.254 0.000 0.234 134 R C 1.920 178.186 176.300 -0.058 0.000 1.134 134 R CA 1.759 57.857 56.100 -0.003 0.000 0.952 134 R CB -0.519 29.748 30.300 -0.054 0.000 0.850 134 R HN 0.580 nan 8.270 nan 0.000 0.433 135 F N 0.808 120.782 119.950 0.039 0.000 2.234 135 F HA -0.092 4.282 4.527 -0.255 0.000 0.299 135 F C 2.174 177.968 175.800 -0.010 0.000 1.087 135 F CA 0.965 58.993 58.000 0.046 0.000 1.340 135 F CB -0.141 38.945 39.000 0.144 0.000 1.031 135 F HN -0.047 nan 8.300 nan 0.000 0.500 136 L N -0.635 120.637 121.223 0.082 0.000 2.217 136 L HA -0.134 4.054 4.340 -0.254 0.000 0.211 136 L C 2.192 179.064 176.870 0.003 0.000 1.107 136 L CA 0.990 55.803 54.840 -0.044 0.000 0.783 136 L CB -0.551 41.375 42.059 -0.222 0.000 0.919 136 L HN 0.141 nan 8.230 nan 0.000 0.442 137 E N 0.368 120.575 120.200 0.011 0.000 2.110 137 E HA -0.215 3.982 4.350 -0.254 0.000 0.193 137 E C 2.287 178.883 176.600 -0.006 0.000 0.988 137 E CA 1.191 57.590 56.400 -0.002 0.000 0.804 137 E CB -0.038 29.654 29.700 -0.013 0.000 0.745 137 E HN 0.513 nan 8.360 nan 0.000 0.458 138 A N 0.826 123.636 122.820 -0.017 0.000 1.897 138 A HA -0.101 4.067 4.320 -0.254 0.000 0.215 138 A C 0.947 178.553 177.584 0.036 0.000 1.181 138 A CA 1.056 53.086 52.037 -0.012 0.000 0.620 138 A CB 0.314 19.280 19.000 -0.057 0.000 0.821 138 A HN 0.130 nan 8.150 nan 0.000 0.443 139 D N -1.665 118.775 120.400 0.068 0.000 2.323 139 D HA 0.186 4.674 4.640 -0.254 0.000 0.242 139 D C 0.116 176.481 176.300 0.108 0.000 1.347 139 D CA -0.379 53.676 54.000 0.092 0.000 0.988 139 D CB 0.875 41.741 40.800 0.110 0.000 1.314 139 D HN 0.291 nan 8.370 nan 0.000 0.564 140 E N 2.026 122.303 120.200 0.129 0.000 2.472 140 E HA -0.070 4.128 4.350 -0.254 0.000 0.200 140 E C 0.761 177.607 176.600 0.410 0.000 1.046 140 E CA 0.551 57.079 56.400 0.214 0.000 0.871 140 E CB 0.368 30.177 29.700 0.181 0.000 0.806 140 E HN 0.181 nan 8.360 nan 0.000 0.533 141 R N 0.618 121.294 120.500 0.293 0.000 2.393 141 R HA 0.085 4.272 4.340 -0.254 0.000 0.244 141 R C 0.228 176.711 176.300 0.304 0.000 0.920 141 R CA -0.133 56.155 56.100 0.312 0.000 1.076 141 R CB -0.519 29.899 30.300 0.197 0.000 1.119 141 R HN 0.014 nan 8.270 nan 0.000 0.524 142 N N 2.087 120.926 118.700 0.232 0.000 2.400 142 N HA -0.083 4.504 4.740 -0.254 0.000 0.267 142 N C 0.908 176.468 175.510 0.083 0.000 1.208 142 N CA -0.158 52.940 53.050 0.081 0.000 0.951 142 N CB 0.111 38.616 38.487 0.030 0.000 1.227 142 N HN 0.135 nan 8.380 nan 0.000 0.488 143 F N 3.116 123.087 119.950 0.035 0.000 2.293 143 F HA -0.061 4.314 4.527 -0.253 0.000 0.300 143 F C 1.724 177.385 175.800 -0.232 0.000 1.086 143 F CA 0.880 58.852 58.000 -0.047 0.000 1.375 143 F CB -0.387 38.505 39.000 -0.180 0.000 1.045 143 F HN 0.448 nan 8.300 nan 0.000 0.516 144 H N -0.183 118.384 119.070 -0.838 0.000 2.353 144 H HA -0.186 4.218 4.556 -0.253 0.000 0.300 144 H C 2.522 177.152 175.328 -1.164 0.000 1.090 144 H CA 1.798 57.243 56.048 -1.004 0.000 1.327 144 H CB -0.882 28.054 29.762 -1.376 0.000 1.383 144 H HN 0.556 nan 8.280 nan 0.000 0.508 145 C N 0.496 119.251 119.300 -0.909 0.000 2.446 145 C HA -0.136 4.172 4.460 -0.254 0.000 0.277 145 C C 2.612 177.379 174.990 -0.371 0.000 1.275 145 C CA 0.259 58.785 59.018 -0.820 0.000 1.727 145 C CB -1.693 25.789 27.740 -0.430 0.000 2.010 145 C HN 0.594 nan 8.230 nan 0.000 0.486 146 W N 1.115 122.288 121.300 -0.211 0.000 2.358 146 W HA -0.081 4.429 4.660 -0.250 0.000 0.303 146 W C 2.277 178.691 176.519 -0.176 0.000 1.208 146 W CA 1.362 58.609 57.345 -0.164 0.000 1.274 146 W CB -0.428 28.956 29.460 -0.127 0.000 1.138 146 W HN 0.312 nan 8.180 nan 0.000 0.515 147 D N -1.123 119.327 120.400 0.083 0.000 2.117 147 D HA -0.247 4.241 4.640 -0.254 0.000 0.197 147 D C 1.702 178.054 176.300 0.086 0.000 0.987 147 D CA 1.392 55.430 54.000 0.065 0.000 0.829 147 D CB -0.919 39.922 40.800 0.067 0.000 0.961 147 D HN 0.158 nan 8.370 nan 0.000 0.460 148 Y N 1.569 121.795 120.300 -0.122 0.000 2.181 148 Y HA -0.146 4.251 4.550 -0.255 0.000 0.288 148 Y C 2.412 178.378 175.900 0.111 0.000 1.146 148 Y CA 1.487 59.602 58.100 0.025 0.000 1.164 148 Y CB -0.081 38.334 38.460 -0.075 0.000 0.982 148 Y HN -0.183 nan 8.280 nan 0.000 0.515 149 R N 0.108 120.595 120.500 -0.021 0.000 2.091 149 R HA -0.186 4.002 4.340 -0.254 0.000 0.238 149 R C 2.399 178.637 176.300 -0.102 0.000 1.136 149 R CA 1.731 57.770 56.100 -0.101 0.000 0.959 149 R CB -0.166 30.069 30.300 -0.108 0.000 0.856 149 R HN 0.332 nan 8.270 nan 0.000 0.437 150 R N -0.601 119.874 120.500 -0.041 0.000 2.081 150 R HA -0.170 4.017 4.340 -0.254 0.000 0.235 150 R C 2.201 178.477 176.300 -0.040 0.000 1.131 150 R CA 1.719 57.812 56.100 -0.011 0.000 0.960 150 R CB -0.497 29.814 30.300 0.018 0.000 0.856 150 R HN 0.237 nan 8.270 nan 0.000 0.436 151 F N 1.310 121.155 119.950 -0.176 0.000 2.069 151 F HA -0.243 4.131 4.527 -0.255 0.000 0.298 151 F C 2.001 177.550 175.800 -0.419 0.000 1.113 151 F CA 1.505 59.361 58.000 -0.240 0.000 1.214 151 F CB -0.582 38.305 39.000 -0.187 0.000 0.978 151 F HN -0.280 nan 8.300 nan 0.000 0.474 152 V N 0.904 120.354 119.914 -0.775 0.000 2.332 152 V HA -0.317 3.650 4.120 -0.254 0.000 0.248 152 V C 2.815 178.455 176.094 -0.757 0.000 1.055 152 V CA 1.948 63.686 62.300 -0.936 0.000 1.038 152 V CB -1.724 29.823 31.823 -0.459 0.000 0.651 152 V HN 0.551 nan 8.190 nan 0.000 0.450 153 A N -0.242 122.319 122.820 -0.432 0.000 1.933 153 A HA -0.058 4.110 4.320 -0.254 0.000 0.218 153 A C 2.393 179.780 177.584 -0.327 0.000 1.175 153 A CA 1.966 53.828 52.037 -0.292 0.000 0.628 153 A CB -0.635 18.298 19.000 -0.112 0.000 0.814 153 A HN 0.567 nan 8.150 nan 0.000 0.444 154 A N -1.127 121.479 122.820 -0.357 0.000 1.873 154 A HA -0.134 4.033 4.320 -0.254 0.000 0.215 154 A C 2.122 179.433 177.584 -0.456 0.000 1.186 154 A CA 1.473 53.324 52.037 -0.310 0.000 0.616 154 A CB -0.449 18.421 19.000 -0.216 0.000 0.823 154 A HN 0.466 nan 8.150 nan 0.000 0.442 155 Q N -0.476 118.844 119.800 -0.800 0.000 2.084 155 Q HA -0.106 4.081 4.340 -0.254 0.000 0.202 155 Q C 2.105 177.564 176.000 -0.901 0.000 0.978 155 Q CA 1.693 56.887 55.803 -1.016 0.000 0.844 155 Q CB -0.548 27.008 28.738 -1.971 0.000 0.898 155 Q HN 0.647 nan 8.270 nan 0.000 0.426 156 A N -0.242 122.037 122.820 -0.902 0.000 2.275 156 A HA 0.434 4.602 4.320 -0.254 0.000 0.212 156 A C 1.032 178.471 177.584 -0.242 0.000 1.201 156 A CA 0.732 52.479 52.037 -0.484 0.000 0.843 156 A CB -0.039 18.758 19.000 -0.339 0.000 0.873 156 A HN 0.304 nan 8.150 nan 0.000 0.492 157 A N -0.983 121.685 122.820 -0.253 0.000 2.687 157 A HA -0.103 4.064 4.320 -0.254 0.000 0.299 157 A C 0.309 177.823 177.584 -0.117 0.000 1.497 157 A CA 0.648 52.592 52.037 -0.154 0.000 0.751 157 A CB -2.606 16.329 19.000 -0.108 0.000 1.048 157 A HN 0.886 nan 8.150 nan 0.000 0.464 158 V N 0.149 119.984 119.914 -0.131 0.000 2.572 158 V HA 0.423 4.391 4.120 -0.254 0.000 0.291 158 V C 1.232 177.284 176.094 -0.071 0.000 1.039 158 V CA 0.156 62.401 62.300 -0.091 0.000 1.055 158 V CB 0.939 32.705 31.823 -0.095 0.000 0.969 158 V HN 1.515 nan 8.190 nan 0.000 0.482 159 A N 8.225 131.011 122.820 -0.057 0.000 2.440 159 A HA 0.430 4.597 4.320 -0.254 0.000 0.251 159 A C -0.723 176.827 177.584 -0.056 0.000 1.089 159 A CA -1.056 50.949 52.037 -0.054 0.000 0.779 159 A CB 0.023 18.995 19.000 -0.047 0.000 1.022 159 A HN 0.728 nan 8.150 nan 0.000 0.492 160 P HA -0.249 nan 4.420 nan 0.000 0.216 160 P C 1.492 178.741 177.300 -0.085 0.000 1.150 160 P CA 2.247 65.296 63.100 -0.085 0.000 0.843 160 P CB 0.032 31.680 31.700 -0.087 0.000 0.787 161 A N -0.135 122.646 122.820 -0.066 0.000 1.933 161 A HA -0.220 3.948 4.320 -0.254 0.000 0.218 161 A C 2.262 179.829 177.584 -0.028 0.000 1.175 161 A CA 1.878 53.886 52.037 -0.047 0.000 0.628 161 A CB -1.178 17.798 19.000 -0.041 0.000 0.814 161 A HN 0.116 nan 8.150 nan 0.000 0.444 162 E N -0.072 120.113 120.200 -0.024 0.000 2.051 162 E HA -0.140 4.058 4.350 -0.254 0.000 0.192 162 E C 2.086 178.701 176.600 0.025 0.000 0.991 162 E CA 1.308 57.707 56.400 -0.001 0.000 0.799 162 E CB -0.111 29.581 29.700 -0.013 0.000 0.748 162 E HN 0.513 nan 8.360 nan 0.000 0.449 163 E N 0.056 120.253 120.200 -0.005 0.000 2.153 163 E HA -0.166 4.031 4.350 -0.254 0.000 0.194 163 E C 2.093 178.684 176.600 -0.016 0.000 0.988 163 E CA 0.457 56.868 56.400 0.018 0.000 0.811 163 E CB -0.208 29.446 29.700 -0.077 0.000 0.746 163 E HN 0.178 nan 8.360 nan 0.000 0.466 164 L N 0.816 121.991 121.223 -0.080 0.000 2.046 164 L HA -0.088 4.100 4.340 -0.254 0.000 0.208 164 L C 2.214 179.071 176.870 -0.022 0.000 1.077 164 L CA 1.818 56.609 54.840 -0.083 0.000 0.747 164 L CB -0.616 41.403 42.059 -0.066 0.000 0.896 164 L HN 0.040 nan 8.230 nan 0.000 0.432 165 A N -1.214 121.618 122.820 0.020 0.000 1.933 165 A HA -0.262 3.905 4.320 -0.254 0.000 0.218 165 A C 2.239 179.870 177.584 0.078 0.000 1.175 165 A CA 1.710 53.767 52.037 0.034 0.000 0.628 165 A CB -1.084 17.941 19.000 0.042 0.000 0.814 165 A HN 0.503 nan 8.150 nan 0.000 0.444 166 F N 2.092 122.036 119.950 -0.010 0.000 2.095 166 F HA -0.220 4.155 4.527 -0.253 0.000 0.298 166 F C 2.778 178.601 175.800 0.039 0.000 1.104 166 F CA 2.497 60.517 58.000 0.034 0.000 1.232 166 F CB -0.784 38.273 39.000 0.094 0.000 0.987 166 F HN 0.357 nan 8.300 nan 0.000 0.475 167 T N -2.477 112.084 114.554 0.012 0.000 2.788 167 T HA -0.244 3.953 4.350 -0.254 0.000 0.268 167 T C 1.711 176.234 174.700 -0.295 0.000 1.044 167 T CA 1.622 63.633 62.100 -0.148 0.000 1.139 167 T CB -0.913 67.868 68.868 -0.146 0.000 0.867 167 T HN 0.441 nan 8.240 nan 0.000 0.454 168 D N 2.051 122.315 120.400 -0.226 0.000 2.097 168 D HA -0.155 4.333 4.640 -0.254 0.000 0.195 168 D C 2.411 178.575 176.300 -0.227 0.000 0.989 168 D CA 1.825 55.682 54.000 -0.238 0.000 0.827 168 D CB -0.315 40.401 40.800 -0.141 0.000 0.966 168 D HN 0.574 nan 8.370 nan 0.000 0.456 169 S N -0.533 115.050 115.700 -0.195 0.000 2.382 169 S HA -0.160 4.157 4.470 -0.254 0.000 0.228 169 S C 1.984 176.446 174.600 -0.231 0.000 1.027 169 S CA 0.746 58.838 58.200 -0.180 0.000 0.991 169 S CB -0.551 62.567 63.200 -0.137 0.000 0.823 169 S HN 0.237 nan 8.310 nan 0.000 0.469 170 L N 1.060 122.085 121.223 -0.330 0.000 2.156 170 L HA 0.272 4.459 4.340 -0.254 0.000 0.208 170 L C 2.367 179.091 176.870 -0.244 0.000 1.095 170 L CA 1.141 55.808 54.840 -0.287 0.000 0.770 170 L CB -0.597 41.274 42.059 -0.314 0.000 0.914 170 L HN 0.346 nan 8.230 nan 0.000 0.439 171 I N -1.092 119.275 120.570 -0.338 0.000 2.439 171 I HA -0.229 3.789 4.170 -0.254 0.000 0.251 171 I C 2.233 178.211 176.117 -0.232 0.000 1.139 171 I CA 1.602 62.659 61.300 -0.405 0.000 1.438 171 I CB -0.343 37.197 38.000 -0.767 0.000 1.085 171 I HN 0.401 nan 8.210 nan 0.000 0.427 172 T N -1.535 112.906 114.554 -0.187 0.000 3.044 172 T HA -0.036 4.162 4.350 -0.254 0.000 0.255 172 T C 1.919 176.572 174.700 -0.077 0.000 1.073 172 T CA 0.086 62.120 62.100 -0.111 0.000 1.125 172 T CB -0.233 68.576 68.868 -0.098 0.000 0.908 172 T HN 0.386 nan 8.240 nan 0.000 0.480 173 R N 2.626 123.073 120.500 -0.088 0.000 2.148 173 R HA 0.090 4.278 4.340 -0.254 0.000 0.223 173 R C 0.380 176.656 176.300 -0.040 0.000 1.088 173 R CA 1.018 57.082 56.100 -0.060 0.000 0.985 173 R CB -0.468 29.792 30.300 -0.067 0.000 0.880 173 R HN 0.620 nan 8.270 nan 0.000 0.451 174 N N -2.388 116.286 118.700 -0.043 0.000 3.356 174 N HA 0.132 4.719 4.740 -0.254 0.000 0.246 174 N C -0.500 175.004 175.510 -0.010 0.000 1.480 174 N CA -0.193 52.848 53.050 -0.015 0.000 0.877 174 N CB -0.071 38.413 38.487 -0.005 0.000 1.431 174 N HN -0.127 nan 8.380 nan 0.000 0.500 175 F N -0.737 119.225 119.950 0.019 0.000 2.310 175 F HA 0.678 5.053 4.527 -0.254 0.000 0.209 175 F C 1.557 177.389 175.800 0.053 0.000 0.781 175 F CA -0.191 57.834 58.000 0.042 0.000 1.090 175 F CB -1.135 37.903 39.000 0.063 0.000 2.167 175 F HN 0.837 nan 8.300 nan 0.000 0.662 176 S N -0.003 115.748 115.700 0.084 0.000 3.628 176 S HA -0.212 4.105 4.470 -0.254 0.000 0.373 176 S C 0.223 174.893 174.600 0.117 0.000 0.968 176 S CA 0.914 59.179 58.200 0.108 0.000 1.215 176 S CB -2.105 61.156 63.200 0.101 0.000 0.912 176 S HN 0.695 nan 8.310 nan 0.000 0.495 177 N N -1.084 117.692 118.700 0.126 0.000 2.280 177 N HA 0.157 4.745 4.740 -0.254 0.000 0.192 177 N C 1.256 176.844 175.510 0.130 0.000 1.109 177 N CA -0.115 52.968 53.050 0.055 0.000 0.855 177 N CB 0.025 38.517 38.487 0.008 0.000 0.974 177 N HN 0.541 nan 8.380 nan 0.000 0.482 178 Y N 1.619 121.984 120.300 0.109 0.000 2.165 178 Y HA -0.225 4.167 4.550 -0.263 0.000 0.286 178 Y C 2.340 178.243 175.900 0.004 0.000 1.155 178 Y CA 1.521 59.681 58.100 0.099 0.000 1.164 178 Y CB -0.023 38.441 38.460 0.008 0.000 0.978 178 Y HN 0.017 nan 8.280 nan 0.000 0.513 179 S N -0.906 114.835 115.700 0.068 0.000 2.382 179 S HA -0.181 4.137 4.470 -0.254 0.000 0.228 179 S C 2.137 176.399 174.600 -0.563 0.000 1.027 179 S CA 1.355 59.395 58.200 -0.267 0.000 0.991 179 S CB -0.365 62.632 63.200 -0.339 0.000 0.823 179 S HN 0.452 nan 8.310 nan 0.000 0.469 180 S N 0.401 115.864 115.700 -0.396 0.000 2.371 180 S HA -0.042 4.275 4.470 -0.254 0.000 0.224 180 S C 1.439 175.791 174.600 -0.413 0.000 1.029 180 S CA 0.796 58.739 58.200 -0.429 0.000 0.978 180 S CB -0.407 62.590 63.200 -0.339 0.000 0.833 180 S HN 0.652 nan 8.310 nan 0.000 0.466 181 W N 1.211 122.295 121.300 -0.361 0.000 2.358 181 W HA -0.146 4.375 4.660 -0.233 0.000 0.303 181 W C 2.534 178.827 176.519 -0.377 0.000 1.208 181 W CA 1.284 58.315 57.345 -0.523 0.000 1.274 181 W CB -0.612 28.479 29.460 -0.615 0.000 1.138 181 W HN 0.466 nan 8.180 nan 0.000 0.515 182 H N -1.333 117.621 119.070 -0.192 0.000 2.319 182 H HA -0.327 4.075 4.556 -0.256 0.000 0.297 182 H C 2.101 177.375 175.328 -0.091 0.000 1.097 182 H CA 2.402 58.336 56.048 -0.189 0.000 1.285 182 H CB -0.933 28.705 29.762 -0.207 0.000 1.368 182 H HN 0.129 nan 8.280 nan 0.000 0.495 183 Y N 1.674 121.696 120.300 -0.462 0.000 2.165 183 Y HA -0.153 4.243 4.550 -0.256 0.000 0.286 183 Y C 2.470 178.213 175.900 -0.262 0.000 1.155 183 Y CA 1.751 59.611 58.100 -0.399 0.000 1.164 183 Y CB -0.469 37.771 38.460 -0.367 0.000 0.978 183 Y HN 0.204 nan 8.280 nan 0.000 0.513 184 R N -0.340 120.066 120.500 -0.157 0.000 2.091 184 R HA -0.173 4.015 4.340 -0.254 0.000 0.238 184 R C 2.558 178.881 176.300 0.039 0.000 1.136 184 R CA 1.801 57.852 56.100 -0.082 0.000 0.959 184 R CB -0.652 29.640 30.300 -0.013 0.000 0.856 184 R HN 0.484 nan 8.270 nan 0.000 0.437 185 S N -0.153 115.538 115.700 -0.015 0.000 2.419 185 S HA -0.145 4.173 4.470 -0.254 0.000 0.233 185 S C 2.120 176.593 174.600 -0.212 0.000 1.016 185 S CA 1.215 59.258 58.200 -0.263 0.000 0.974 185 S CB -0.378 62.342 63.200 -0.800 0.000 0.786 185 S HN 0.375 nan 8.310 nan 0.000 0.492 186 C N 0.724 119.890 119.300 -0.223 0.000 2.492 186 C HA 0.378 4.686 4.460 -0.254 0.000 0.279 186 C C 2.597 177.558 174.990 -0.048 0.000 1.335 186 C CA -0.077 58.870 59.018 -0.118 0.000 1.734 186 C CB -1.396 26.284 27.740 -0.100 0.000 2.027 186 C HN 0.560 nan 8.230 nan 0.000 0.496 187 L N 0.293 121.454 121.223 -0.104 0.000 2.095 187 L HA -0.053 4.135 4.340 -0.254 0.000 0.204 187 L C 2.505 179.372 176.870 -0.006 0.000 1.080 187 L CA 1.137 55.908 54.840 -0.115 0.000 0.759 187 L CB -0.547 41.348 42.059 -0.273 0.000 0.914 187 L HN 0.327 nan 8.230 nan 0.000 0.439 188 L N -0.066 121.207 121.223 0.084 0.000 2.012 188 L HA -0.171 4.017 4.340 -0.254 0.000 0.210 188 L C -0.223 176.788 176.870 0.234 0.000 1.073 188 L CA 1.555 56.517 54.840 0.202 0.000 0.748 188 L CB -1.674 40.555 42.059 0.283 0.000 0.891 188 L HN 0.218 nan 8.230 nan 0.000 0.431 189 P HA -0.175 nan 4.420 nan 0.000 0.221 189 P C 1.336 178.692 177.300 0.093 0.000 1.145 189 P CA 1.192 64.389 63.100 0.161 0.000 0.795 189 P CB 0.005 31.797 31.700 0.154 0.000 0.775 190 Q N -0.807 119.019 119.800 0.043 0.000 2.123 190 Q HA -0.015 4.173 4.340 -0.254 0.000 0.199 190 Q C 1.940 177.894 176.000 -0.077 0.000 0.966 190 Q CA 0.968 56.764 55.803 -0.011 0.000 0.845 190 Q CB -0.538 28.184 28.738 -0.026 0.000 0.907 190 Q HN 0.297 nan 8.270 nan 0.000 0.439 191 L N 0.123 121.258 121.223 -0.147 0.000 2.465 191 L HA -0.082 4.106 4.340 -0.254 0.000 0.224 191 L C 0.472 176.898 176.870 -0.739 0.000 1.145 191 L CA 0.578 55.169 54.840 -0.416 0.000 0.834 191 L CB 0.061 41.835 42.059 -0.474 0.000 0.944 191 L HN 0.268 nan 8.230 nan 0.000 0.451 192 H N -1.031 118.044 119.070 0.008 0.000 2.597 192 H HA 0.284 4.688 4.556 -0.253 0.000 0.225 192 H C -2.424 172.909 175.328 0.009 0.000 1.422 192 H CA -1.599 54.453 56.048 0.006 0.000 1.335 192 H CB 0.177 29.943 29.762 0.006 0.000 1.783 192 H HN 0.010 nan 8.280 nan 0.000 0.513 193 P HA 0.125 nan 4.420 nan 0.000 0.287 193 P C -0.133 177.193 177.300 0.042 0.000 1.281 193 P CA -0.302 62.824 63.100 0.043 0.000 0.781 193 P CB 1.417 33.125 31.700 0.013 0.000 0.903 194 Q N 3.073 122.900 119.800 0.044 0.000 2.301 194 Q HA 0.682 4.870 4.340 -0.254 0.000 0.267 194 Q C -1.898 174.119 176.000 0.028 0.000 1.035 194 Q CA -1.866 53.957 55.803 0.033 0.000 0.856 194 Q CB -0.663 28.094 28.738 0.031 0.000 1.337 194 Q HN 0.259 nan 8.270 nan 0.000 0.450 203 L N 1.440 122.562 121.223 -0.168 0.000 2.417 203 L HA 0.592 4.779 4.340 -0.254 0.000 0.268 203 L C -1.793 174.976 176.870 -0.169 0.000 1.158 203 L CA -2.144 52.595 54.840 -0.169 0.000 0.819 203 L CB 0.886 42.803 42.059 -0.238 0.000 1.112 203 L HN 0.336 nan 8.230 nan 0.000 0.458 204 P HA 0.072 nan 4.420 nan 0.000 0.271 204 P C 0.467 177.668 177.300 -0.163 0.000 1.218 204 P CA -0.272 62.732 63.100 -0.160 0.000 0.780 204 P CB 0.584 32.178 31.700 -0.177 0.000 0.901 205 E N 2.520 122.649 120.200 -0.119 0.000 2.110 205 E HA -0.266 3.931 4.350 -0.254 0.000 0.193 205 E C 1.591 178.132 176.600 -0.099 0.000 0.988 205 E CA 1.361 57.697 56.400 -0.107 0.000 0.804 205 E CB -0.193 29.460 29.700 -0.079 0.000 0.745 205 E HN 0.458 nan 8.360 nan 0.000 0.458 206 N N 0.538 119.184 118.700 -0.091 0.000 2.166 206 N HA -0.157 4.431 4.740 -0.254 0.000 0.186 206 N C 1.856 177.313 175.510 -0.087 0.000 1.019 206 N CA 1.708 54.715 53.050 -0.072 0.000 0.856 206 N CB -0.587 37.868 38.487 -0.053 0.000 0.993 206 N HN 0.141 nan 8.380 nan 0.000 0.426 207 V N 1.112 120.937 119.914 -0.148 0.000 2.307 207 V HA -0.156 3.812 4.120 -0.254 0.000 0.245 207 V C 2.626 178.652 176.094 -0.112 0.000 1.045 207 V CA 1.148 63.349 62.300 -0.166 0.000 1.024 207 V CB -0.746 30.850 31.823 -0.377 0.000 0.651 207 V HN 0.204 nan 8.190 nan 0.000 0.449 208 L N -0.267 120.871 121.223 -0.142 0.000 2.012 208 L HA -0.143 4.044 4.340 -0.254 0.000 0.210 208 L C 2.204 179.022 176.870 -0.088 0.000 1.073 208 L CA 1.867 56.622 54.840 -0.142 0.000 0.748 208 L CB -0.663 41.287 42.059 -0.182 0.000 0.891 208 L HN 0.206 nan 8.230 nan 0.000 0.431 209 L N -1.001 120.180 121.223 -0.071 0.000 2.083 209 L HA -0.251 3.937 4.340 -0.254 0.000 0.209 209 L C 2.527 179.387 176.870 -0.016 0.000 1.083 209 L CA 1.416 56.231 54.840 -0.041 0.000 0.752 209 L CB -0.517 41.521 42.059 -0.036 0.000 0.899 209 L HN 0.245 nan 8.230 nan 0.000 0.433 210 K N -0.443 119.950 120.400 -0.012 0.000 2.097 210 K HA -0.148 4.019 4.320 -0.254 0.000 0.205 210 K C 2.115 178.740 176.600 0.041 0.000 1.050 210 K CA 0.970 57.263 56.287 0.011 0.000 0.938 210 K CB 0.000 32.508 32.500 0.013 0.000 0.718 210 K HN 0.160 nan 8.250 nan 0.000 0.442 211 E N 0.918 121.153 120.200 0.059 0.000 2.072 211 E HA -0.139 4.059 4.350 -0.254 0.000 0.191 211 E C 2.069 178.737 176.600 0.114 0.000 0.985 211 E CA 0.955 57.441 56.400 0.145 0.000 0.801 211 E CB -0.160 29.649 29.700 0.181 0.000 0.750 211 E HN 0.297 nan 8.360 nan 0.000 0.452 212 L N 0.687 121.933 121.223 0.039 0.000 2.046 212 L HA -0.199 3.989 4.340 -0.254 0.000 0.208 212 L C 2.639 179.502 176.870 -0.013 0.000 1.077 212 L CA 1.403 56.263 54.840 0.033 0.000 0.747 212 L CB -0.344 41.727 42.059 0.021 0.000 0.896 212 L HN 0.167 nan 8.230 nan 0.000 0.432 213 E N 0.410 120.606 120.200 -0.007 0.000 2.051 213 E HA -0.281 3.917 4.350 -0.254 0.000 0.192 213 E C 2.225 178.793 176.600 -0.053 0.000 0.991 213 E CA 1.241 57.625 56.400 -0.027 0.000 0.799 213 E CB -0.058 29.641 29.700 -0.002 0.000 0.748 213 E HN 0.272 nan 8.360 nan 0.000 0.449 214 L N 0.264 121.491 121.223 0.006 0.000 2.017 214 L HA -0.122 4.066 4.340 -0.254 0.000 0.208 214 L C 2.402 179.284 176.870 0.019 0.000 1.073 214 L CA 1.407 56.276 54.840 0.048 0.000 0.745 214 L CB -0.539 41.608 42.059 0.147 0.000 0.894 214 L HN 0.155 nan 8.230 nan 0.000 0.432 215 V N -0.795 119.086 119.914 -0.055 0.000 2.453 215 V HA -0.283 3.685 4.120 -0.254 0.000 0.247 215 V C 2.504 178.067 176.094 -0.886 0.000 1.048 215 V CA 1.977 64.069 62.300 -0.347 0.000 1.049 215 V CB -0.074 31.559 31.823 -0.316 0.000 0.672 215 V HN 0.745 nan 8.190 nan 0.000 0.457 216 Q N -0.115 119.131 119.800 -0.924 0.000 2.119 216 Q HA -0.258 3.929 4.340 -0.254 0.000 0.201 216 Q C 2.068 177.416 176.000 -1.087 0.000 0.972 216 Q CA 2.191 57.049 55.803 -1.575 0.000 0.847 216 Q CB -0.207 28.101 28.738 -0.718 0.000 0.903 216 Q HN 0.736 nan 8.270 nan 0.000 0.433 217 N N 0.005 118.432 118.700 -0.456 0.000 2.104 217 N HA -0.169 4.418 4.740 -0.254 0.000 0.190 217 N C 1.477 176.850 175.510 -0.229 0.000 1.024 217 N CA 1.705 54.638 53.050 -0.196 0.000 0.853 217 N CB -0.277 38.160 38.487 -0.084 0.000 1.008 217 N HN 0.372 nan 8.380 nan 0.000 0.424 218 A N 0.003 122.641 122.820 -0.303 0.000 1.877 218 A HA -0.075 4.093 4.320 -0.254 0.000 0.216 218 A C 1.924 179.355 177.584 -0.254 0.000 1.186 218 A CA 1.623 53.557 52.037 -0.171 0.000 0.620 218 A CB -1.142 17.876 19.000 0.030 0.000 0.822 218 A HN 0.528 nan 8.150 nan 0.000 0.443 219 F N -2.504 117.122 119.950 -0.540 0.000 2.558 219 F HA 0.205 4.618 4.527 -0.190 0.000 0.298 219 F C 1.379 176.954 175.800 -0.375 0.000 1.119 219 F CA -0.235 57.320 58.000 -0.742 0.000 1.451 219 F CB -0.939 37.019 39.000 -1.736 0.000 1.091 219 F HN 0.086 nan 8.300 nan 0.000 0.563 220 F N 1.118 121.067 119.950 -0.002 0.000 2.367 220 F HA 0.040 4.414 4.527 -0.256 0.000 0.298 220 F C 2.366 178.197 175.800 0.050 0.000 1.094 220 F CA 0.842 58.890 58.000 0.079 0.000 1.409 220 F CB -1.497 37.517 39.000 0.023 0.000 1.064 220 F HN -0.007 nan 8.300 nan 0.000 0.528 221 T N -1.381 113.263 114.554 0.150 0.000 2.812 221 T HA -0.134 4.064 4.350 -0.254 0.000 0.264 221 T C 0.531 175.299 174.700 0.113 0.000 1.042 221 T CA 1.545 63.708 62.100 0.105 0.000 1.140 221 T CB -0.176 68.722 68.868 0.050 0.000 0.870 221 T HN -0.029 nan 8.240 nan 0.000 0.445 222 D N 0.520 120.985 120.400 0.108 0.000 2.552 222 D HA 0.265 4.753 4.640 -0.254 0.000 0.285 222 D C -2.084 174.319 176.300 0.173 0.000 1.206 222 D CA -2.161 51.914 54.000 0.125 0.000 0.826 222 D CB 1.096 41.952 40.800 0.093 0.000 1.179 222 D HN 0.004 nan 8.370 nan 0.000 0.508 223 P HA -0.069 nan 4.420 nan 0.000 0.221 223 P C 0.973 178.578 177.300 0.507 0.000 1.145 223 P CA 0.647 64.013 63.100 0.443 0.000 0.795 223 P CB 0.479 32.447 31.700 0.447 0.000 0.775 224 N N -0.359 118.540 118.700 0.331 0.000 2.409 224 N HA -0.062 4.526 4.740 -0.254 0.000 0.179 224 N C 0.232 175.883 175.510 0.235 0.000 1.032 224 N CA 0.607 53.844 53.050 0.312 0.000 0.898 224 N CB -0.616 38.011 38.487 0.233 0.000 0.971 224 N HN 0.213 nan 8.380 nan 0.000 0.441 225 D N 0.082 120.580 120.400 0.163 0.000 2.312 225 D HA 0.015 4.503 4.640 -0.254 0.000 0.252 225 D C 1.367 177.638 176.300 -0.049 0.000 1.150 225 D CA -0.199 53.847 54.000 0.076 0.000 0.870 225 D CB 0.813 41.666 40.800 0.090 0.000 1.153 225 D HN 0.190 nan 8.370 nan 0.000 0.457 226 Q N 2.098 121.793 119.800 -0.175 0.000 2.297 226 Q HA -0.138 4.050 4.340 -0.254 0.000 0.204 226 Q C 1.530 177.561 176.000 0.051 0.000 0.962 226 Q CA 1.048 56.580 55.803 -0.452 0.000 0.879 226 Q CB -0.125 28.341 28.738 -0.453 0.000 0.947 226 Q HN 0.476 nan 8.270 nan 0.000 0.462 227 S N 1.492 117.286 115.700 0.156 0.000 2.359 227 S HA -0.145 4.173 4.470 -0.254 0.000 0.224 227 S C 2.244 176.755 174.600 -0.149 0.000 1.035 227 S CA 1.037 59.363 58.200 0.210 0.000 1.018 227 S CB -0.621 62.770 63.200 0.318 0.000 0.876 227 S HN 0.527 nan 8.310 nan 0.000 0.448 228 A N 0.725 123.346 122.820 -0.333 0.000 1.933 228 A HA 0.005 4.173 4.320 -0.254 0.000 0.218 228 A C 1.932 179.337 177.584 -0.299 0.000 1.175 228 A CA 1.287 52.943 52.037 -0.635 0.000 0.628 228 A CB -1.310 17.375 19.000 -0.526 0.000 0.814 228 A HN 0.802 nan 8.150 nan 0.000 0.444 229 W N -1.568 119.652 121.300 -0.133 0.000 2.381 229 W HA -0.034 4.574 4.660 -0.088 0.000 0.301 229 W C 1.967 178.444 176.519 -0.070 0.000 1.205 229 W CA 0.404 57.645 57.345 -0.173 0.000 1.285 229 W CB -0.534 28.704 29.460 -0.369 0.000 1.133 229 W HN 0.325 nan 8.180 nan 0.000 0.521 230 F N -1.374 118.676 119.950 0.167 0.000 2.134 230 F HA -0.242 4.177 4.527 -0.180 0.000 0.299 230 F C 2.335 178.221 175.800 0.144 0.000 1.097 230 F CA 1.684 59.794 58.000 0.183 0.000 1.264 230 F CB -1.191 37.947 39.000 0.229 0.000 1.001 230 F HN -0.139 nan 8.300 nan 0.000 0.479 231 Y N -0.300 120.026 120.300 0.043 0.000 2.200 231 Y HA -0.280 4.114 4.550 -0.259 0.000 0.290 231 Y C 2.907 178.866 175.900 0.098 0.000 1.137 231 Y CA 2.052 60.128 58.100 -0.039 0.000 1.163 231 Y CB -0.800 37.364 38.460 -0.493 0.000 0.988 231 Y HN 0.122 nan 8.280 nan 0.000 0.518 232 H N 0.471 119.569 119.070 0.046 0.000 2.352 232 H HA -0.214 4.180 4.556 -0.270 0.000 0.299 232 H C 2.446 177.795 175.328 0.034 0.000 1.097 232 H CA 1.982 58.052 56.048 0.037 0.000 1.311 232 H CB -0.087 29.770 29.762 0.157 0.000 1.377 232 H HN 0.345 nan 8.280 nan 0.000 0.504 233 R N -0.440 120.133 120.500 0.122 0.000 2.081 233 R HA -0.188 4.000 4.340 -0.254 0.000 0.235 233 R C 2.409 178.729 176.300 0.034 0.000 1.131 233 R CA 1.841 57.980 56.100 0.065 0.000 0.960 233 R CB -0.571 29.808 30.300 0.132 0.000 0.856 233 R HN 0.378 nan 8.270 nan 0.000 0.436 234 W N 1.196 122.424 121.300 -0.119 0.000 2.335 234 W HA -0.176 4.325 4.660 -0.265 0.000 0.311 234 W C 1.505 177.878 176.519 -0.243 0.000 1.213 234 W CA 1.461 58.709 57.345 -0.162 0.000 1.274 234 W CB -0.492 28.844 29.460 -0.207 0.000 1.148 234 W HN 0.060 nan 8.180 nan 0.000 0.498 235 L N 0.070 120.995 121.223 -0.496 0.000 2.079 235 L HA -0.250 3.938 4.340 -0.254 0.000 0.210 235 L C 2.429 178.989 176.870 -0.516 0.000 1.081 235 L CA 0.881 55.318 54.840 -0.672 0.000 0.752 235 L CB -1.122 40.644 42.059 -0.488 0.000 0.896 235 L HN 0.049 nan 8.230 nan 0.000 0.433 236 L N -0.040 120.923 121.223 -0.432 0.000 2.201 236 L HA -0.072 4.115 4.340 -0.254 0.000 0.212 236 L C 2.255 178.979 176.870 -0.244 0.000 1.105 236 L CA 1.711 56.356 54.840 -0.326 0.000 0.775 236 L CB -1.058 40.824 42.059 -0.294 0.000 0.913 236 L HN 0.168 nan 8.230 nan 0.000 0.440 237 G N -2.371 106.275 108.800 -0.255 0.000 2.939 237 G HA2 0.131 3.939 3.960 -0.254 0.000 0.210 237 G HA3 0.131 3.939 3.960 -0.254 0.000 0.210 237 G C 1.258 175.996 174.900 -0.271 0.000 1.160 237 G CA 0.447 45.428 45.100 -0.199 0.000 0.770 237 G HN 0.406 nan 8.290 nan 0.000 0.543 238 A N 0.102 122.658 122.820 -0.441 0.000 2.337 238 A HA 0.637 4.805 4.320 -0.254 0.000 0.227 238 A C 1.328 178.718 177.584 -0.324 0.000 1.259 238 A CA 0.695 52.436 52.037 -0.493 0.000 0.870 238 A CB -0.087 18.364 19.000 -0.915 0.000 0.927 238 A HN 0.455 nan 8.150 nan 0.000 0.497 239 G N -1.068 107.585 108.800 -0.245 0.000 3.135 239 G HA2 0.381 4.188 3.960 -0.254 0.000 0.159 239 G HA3 0.381 4.188 3.960 -0.254 0.000 0.159 239 G C 1.198 176.022 174.900 -0.126 0.000 1.244 239 G CA 0.654 45.644 45.100 -0.183 0.000 0.965 239 G HN 0.492 nan 8.290 nan 0.000 0.599 240 S N -1.307 114.331 115.700 -0.102 0.000 2.371 240 S HA 0.409 4.727 4.470 -0.254 0.000 0.224 240 S C 1.267 175.830 174.600 -0.062 0.000 1.029 240 S CA 1.098 59.254 58.200 -0.074 0.000 0.978 240 S CB -0.503 62.660 63.200 -0.063 0.000 0.833 240 S HN 2.430 nan 8.310 nan 0.000 0.466 241 G N 1.090 109.851 108.800 -0.065 0.000 2.674 241 G HA2 -0.046 3.762 3.960 -0.254 0.000 0.686 241 G HA3 -0.046 3.762 3.960 -0.254 0.000 0.686 241 G C 0.034 174.908 174.900 -0.043 0.000 1.195 241 G CA -0.421 44.648 45.100 -0.052 0.000 0.776 241 G HN 0.329 nan 8.290 nan 0.000 0.654 242 R N 0.196 120.673 120.500 -0.038 0.000 2.083 242 R HA -0.068 4.119 4.340 -0.254 0.000 0.237 242 R C 2.482 178.771 176.300 -0.019 0.000 1.137 242 R CA 2.255 58.338 56.100 -0.028 0.000 0.951 242 R CB -0.743 29.544 30.300 -0.021 0.000 0.851 242 R HN 0.564 nan 8.270 nan 0.000 0.434 243 C N 1.077 120.366 119.300 -0.018 0.000 2.485 243 C HA 0.054 4.362 4.460 -0.254 0.000 0.283 243 C C 1.593 176.572 174.990 -0.019 0.000 1.478 243 C CA 0.230 59.239 59.018 -0.016 0.000 1.741 243 C CB -0.823 26.909 27.740 -0.014 0.000 1.675 243 C HN 0.419 nan 8.230 nan 0.000 0.573 244 E N -0.092 120.094 120.200 -0.023 0.000 2.562 244 E HA 0.223 4.421 4.350 -0.254 0.000 0.214 244 E C 0.191 176.775 176.600 -0.027 0.000 0.979 244 E CA -0.129 56.255 56.400 -0.026 0.000 1.002 244 E CB 0.253 29.934 29.700 -0.031 0.000 1.048 244 E HN 0.617 nan 8.360 nan 0.000 0.488 245 L N 2.942 124.150 121.223 -0.025 0.000 2.559 245 L HA -0.031 4.156 4.340 -0.254 0.000 0.274 245 L C 1.045 177.903 176.870 -0.020 0.000 1.205 245 L CA 0.069 54.894 54.840 -0.025 0.000 0.907 245 L CB 0.207 42.255 42.059 -0.017 0.000 1.153 245 L HN 0.043 nan 8.230 nan 0.000 0.490 246 S N 2.338 118.025 115.700 -0.023 0.000 2.589 246 S HA 0.054 4.371 4.470 -0.254 0.000 0.265 246 S C 1.178 175.770 174.600 -0.012 0.000 1.342 246 S CA -0.304 57.885 58.200 -0.019 0.000 1.005 246 S CB 1.533 64.720 63.200 -0.023 0.000 0.909 246 S HN 0.540 nan 8.310 nan 0.000 0.555 247 V N 0.307 120.216 119.914 -0.009 0.000 2.407 247 V HA -0.134 3.833 4.120 -0.254 0.000 0.248 247 V C 2.219 178.312 176.094 -0.002 0.000 1.055 247 V CA 2.371 64.669 62.300 -0.004 0.000 1.049 247 V CB -1.213 30.609 31.823 -0.002 0.000 0.662 247 V HN 1.051 nan 8.190 nan 0.000 0.455 248 E N 0.283 120.479 120.200 -0.006 0.000 2.051 248 E HA -0.288 3.910 4.350 -0.254 0.000 0.192 248 E C 2.344 178.941 176.600 -0.006 0.000 0.991 248 E CA 1.719 58.116 56.400 -0.005 0.000 0.799 248 E CB -0.254 29.440 29.700 -0.009 0.000 0.748 248 E HN 0.725 nan 8.360 nan 0.000 0.449 249 K N 0.139 120.531 120.400 -0.014 0.000 2.057 249 K HA -0.120 4.048 4.320 -0.254 0.000 0.206 249 K C 2.327 178.922 176.600 -0.008 0.000 1.050 249 K CA 1.273 57.549 56.287 -0.018 0.000 0.935 249 K CB -0.216 32.264 32.500 -0.034 0.000 0.715 249 K HN 0.023 nan 8.250 nan 0.000 0.439 250 S N -0.183 115.515 115.700 -0.004 0.000 2.365 250 S HA -0.165 4.153 4.470 -0.254 0.000 0.225 250 S C 1.776 176.387 174.600 0.018 0.000 1.039 250 S CA 2.205 60.410 58.200 0.008 0.000 1.033 250 S CB -0.509 62.697 63.200 0.011 0.000 0.887 250 S HN 0.458 nan 8.310 nan 0.000 0.447 251 T N 1.460 116.023 114.554 0.016 0.000 2.777 251 T HA -0.014 4.184 4.350 -0.254 0.000 0.266 251 T C 1.854 176.571 174.700 0.027 0.000 1.040 251 T CA 1.345 63.458 62.100 0.022 0.000 1.141 251 T CB -0.463 68.415 68.868 0.016 0.000 0.868 251 T HN 0.269 nan 8.240 nan 0.000 0.444 252 V N 1.605 121.532 119.914 0.022 0.000 2.295 252 V HA -0.118 3.850 4.120 -0.254 0.000 0.246 252 V C 2.479 178.601 176.094 0.048 0.000 1.049 252 V CA 1.505 63.824 62.300 0.032 0.000 1.024 252 V CB -0.623 31.212 31.823 0.020 0.000 0.648 252 V HN 0.446 nan 8.190 nan 0.000 0.447 253 L N -0.693 120.551 121.223 0.034 0.000 2.093 253 L HA -0.167 4.021 4.340 -0.254 0.000 0.208 253 L C 2.766 179.657 176.870 0.034 0.000 1.085 253 L CA 1.255 56.118 54.840 0.039 0.000 0.755 253 L CB -0.660 41.404 42.059 0.008 0.000 0.904 253 L HN 0.340 nan 8.230 nan 0.000 0.435 254 Q N -0.607 119.211 119.800 0.031 0.000 2.124 254 Q HA -0.203 3.985 4.340 -0.254 0.000 0.202 254 Q C 2.461 178.487 176.000 0.044 0.000 0.977 254 Q CA 1.842 57.665 55.803 0.033 0.000 0.850 254 Q CB -0.350 28.418 28.738 0.049 0.000 0.901 254 Q HN 0.408 nan 8.270 nan 0.000 0.429 255 S N 0.594 116.327 115.700 0.054 0.000 2.368 255 S HA -0.155 4.162 4.470 -0.254 0.000 0.225 255 S C 1.715 176.377 174.600 0.103 0.000 1.030 255 S CA 1.049 59.289 58.200 0.066 0.000 0.999 255 S CB 0.048 63.285 63.200 0.061 0.000 0.844 255 S HN 0.333 nan 8.310 nan 0.000 0.459 256 E N 0.349 120.627 120.200 0.129 0.000 2.085 256 E HA -0.165 4.032 4.350 -0.254 0.000 0.194 256 E C 2.088 178.790 176.600 0.171 0.000 0.994 256 E CA 1.312 57.833 56.400 0.203 0.000 0.801 256 E CB -0.349 29.477 29.700 0.209 0.000 0.743 256 E HN 0.436 nan 8.360 nan 0.000 0.453 257 L N 1.796 123.064 121.223 0.075 0.000 2.012 257 L HA -0.199 3.988 4.340 -0.254 0.000 0.210 257 L C 2.037 178.923 176.870 0.026 0.000 1.073 257 L CA 1.861 56.702 54.840 0.000 0.000 0.748 257 L CB -0.319 41.689 42.059 -0.086 0.000 0.891 257 L HN -0.045 nan 8.230 nan 0.000 0.431 258 E N -0.472 119.755 120.200 0.045 0.000 2.106 258 E HA -0.129 4.069 4.350 -0.254 0.000 0.192 258 E C 2.278 178.910 176.600 0.053 0.000 0.984 258 E CA 1.325 57.751 56.400 0.045 0.000 0.806 258 E CB -0.329 29.394 29.700 0.037 0.000 0.750 258 E HN 0.534 nan 8.360 nan 0.000 0.458 259 S N 0.328 116.082 115.700 0.091 0.000 2.383 259 S HA -0.120 4.198 4.470 -0.254 0.000 0.227 259 S C 2.181 176.885 174.600 0.173 0.000 1.026 259 S CA 0.835 59.065 58.200 0.051 0.000 0.981 259 S CB -0.268 62.999 63.200 0.111 0.000 0.818 259 S HN 0.334 nan 8.310 nan 0.000 0.472 260 C N 1.785 121.263 119.300 0.297 0.000 2.435 260 C HA 0.019 4.327 4.460 -0.254 0.000 0.279 260 C C 2.517 177.593 174.990 0.143 0.000 1.321 260 C CA 0.486 59.670 59.018 0.278 0.000 1.752 260 C CB -0.927 26.902 27.740 0.149 0.000 1.959 260 C HN 0.576 nan 8.230 nan 0.000 0.500 261 K N 0.854 121.307 120.400 0.088 0.000 2.148 261 K HA -0.092 4.075 4.320 -0.254 0.000 0.204 261 K C 2.330 178.977 176.600 0.077 0.000 1.050 261 K CA 1.769 58.108 56.287 0.087 0.000 0.942 261 K CB -0.196 32.352 32.500 0.080 0.000 0.724 261 K HN 0.657 nan 8.250 nan 0.000 0.446 262 E N 1.354 121.584 120.200 0.050 0.000 2.106 262 E HA -0.130 4.067 4.350 -0.254 0.000 0.192 262 E C 1.814 178.437 176.600 0.040 0.000 0.984 262 E CA 1.110 57.520 56.400 0.016 0.000 0.806 262 E CB -0.675 28.996 29.700 -0.048 0.000 0.750 262 E HN 0.181 nan 8.360 nan 0.000 0.458 263 L N 0.667 121.945 121.223 0.092 0.000 2.046 263 L HA -0.125 4.062 4.340 -0.254 0.000 0.208 263 L C 2.676 179.626 176.870 0.135 0.000 1.077 263 L CA 2.706 57.646 54.840 0.167 0.000 0.747 263 L CB -0.424 41.855 42.059 0.367 0.000 0.896 263 L HN 0.530 nan 8.230 nan 0.000 0.432 264 Q N -0.479 119.390 119.800 0.115 0.000 2.152 264 Q HA -0.265 3.922 4.340 -0.254 0.000 0.206 264 Q C 1.934 177.974 176.000 0.067 0.000 0.985 264 Q CA 2.224 58.079 55.803 0.087 0.000 0.863 264 Q CB -0.105 28.699 28.738 0.109 0.000 0.904 264 Q HN 0.692 nan 8.270 nan 0.000 0.422 265 E N 0.074 120.311 120.200 0.062 0.000 2.106 265 E HA -0.152 4.046 4.350 -0.254 0.000 0.192 265 E C 2.135 178.762 176.600 0.045 0.000 0.984 265 E CA 1.001 57.427 56.400 0.044 0.000 0.806 265 E CB -0.025 29.696 29.700 0.035 0.000 0.750 265 E HN 0.415 nan 8.360 nan 0.000 0.458 266 L N 0.648 121.905 121.223 0.057 0.000 2.109 266 L HA -0.059 4.129 4.340 -0.254 0.000 0.207 266 L C 0.789 177.701 176.870 0.070 0.000 1.086 266 L CA 0.785 55.662 54.840 0.062 0.000 0.760 266 L CB 0.132 42.235 42.059 0.074 0.000 0.910 266 L HN -0.037 nan 8.230 nan 0.000 0.437 267 E N -0.620 119.629 120.200 0.082 0.000 2.873 267 E HA 0.198 4.395 4.350 -0.254 0.000 0.232 267 E C -1.969 174.665 176.600 0.056 0.000 1.123 267 E CA -1.564 54.885 56.400 0.081 0.000 0.809 267 E CB 1.063 30.835 29.700 0.120 0.000 1.366 267 E HN 0.038 nan 8.360 nan 0.000 0.400 268 P HA -0.067 nan 4.420 nan 0.000 0.231 268 P C 0.722 178.023 177.300 0.001 0.000 1.158 268 P CA 0.838 63.948 63.100 0.017 0.000 0.763 268 P CB 0.552 32.259 31.700 0.011 0.000 0.805 269 E N -1.414 118.791 120.200 0.009 0.000 2.481 269 E HA 0.058 4.256 4.350 -0.254 0.000 0.198 269 E C 0.318 176.902 176.600 -0.027 0.000 1.027 269 E CA -0.052 56.342 56.400 -0.009 0.000 0.900 269 E CB -0.443 29.261 29.700 0.006 0.000 0.993 269 E HN 0.226 nan 8.360 nan 0.000 0.482 270 N N 2.057 120.749 118.700 -0.013 0.000 2.402 270 N HA -0.022 4.565 4.740 -0.254 0.000 0.252 270 N C 0.975 176.382 175.510 -0.172 0.000 1.118 270 N CA 0.124 53.157 53.050 -0.029 0.000 0.945 270 N CB 0.902 39.425 38.487 0.060 0.000 1.147 270 N HN -0.049 nan 8.380 nan 0.000 0.495 271 K N 3.543 123.744 120.400 -0.333 0.000 2.228 271 K HA 0.012 4.180 4.320 -0.254 0.000 0.202 271 K C 1.311 177.546 176.600 -0.609 0.000 1.051 271 K CA 0.872 56.882 56.287 -0.462 0.000 0.960 271 K CB -0.196 31.976 32.500 -0.547 0.000 0.743 271 K HN 0.452 nan 8.250 nan 0.000 0.458 272 W N 0.591 121.540 121.300 -0.586 0.000 2.363 272 W HA -0.101 4.387 4.660 -0.288 0.000 0.296 272 W C 2.401 178.117 176.519 -1.339 0.000 1.212 272 W CA 0.549 57.240 57.345 -1.090 0.000 1.260 272 W CB -0.972 27.367 29.460 -1.870 0.000 1.131 272 W HN 0.265 nan 8.180 nan 0.000 0.530 273 C N 0.536 119.286 119.300 -0.916 0.000 2.429 273 C HA -0.160 4.148 4.460 -0.254 0.000 0.277 273 C C 2.604 177.373 174.990 -0.368 0.000 1.262 273 C CA 1.128 59.762 59.018 -0.640 0.000 1.733 273 C CB -1.315 26.290 27.740 -0.224 0.000 2.010 273 C HN 0.322 nan 8.230 nan 0.000 0.483 274 L N 0.194 121.249 121.223 -0.280 0.000 2.027 274 L HA -0.107 4.081 4.340 -0.254 0.000 0.206 274 L C 2.529 179.245 176.870 -0.257 0.000 1.074 274 L CA 1.100 55.841 54.840 -0.164 0.000 0.745 274 L CB -0.896 41.123 42.059 -0.068 0.000 0.898 274 L HN 0.340 nan 8.230 nan 0.000 0.433 275 L N -0.329 120.718 121.223 -0.292 0.000 2.046 275 L HA -0.174 4.014 4.340 -0.254 0.000 0.208 275 L C 2.441 179.187 176.870 -0.206 0.000 1.077 275 L CA 2.060 56.753 54.840 -0.245 0.000 0.747 275 L CB -0.787 41.149 42.059 -0.204 0.000 0.896 275 L HN 0.146 nan 8.230 nan 0.000 0.432 276 T N -0.219 114.194 114.554 -0.235 0.000 2.821 276 T HA -0.116 4.082 4.350 -0.254 0.000 0.267 276 T C 1.998 176.606 174.700 -0.153 0.000 1.046 276 T CA 1.712 63.739 62.100 -0.121 0.000 1.139 276 T CB -0.303 68.504 68.868 -0.102 0.000 0.871 276 T HN 0.309 nan 8.240 nan 0.000 0.454 277 I N 0.654 121.059 120.570 -0.276 0.000 2.163 277 I HA -0.182 3.836 4.170 -0.254 0.000 0.243 277 I C 2.214 178.079 176.117 -0.420 0.000 1.085 277 I CA 1.409 62.465 61.300 -0.407 0.000 1.347 277 I CB -0.376 37.202 38.000 -0.704 0.000 1.044 277 I HN 0.226 nan 8.210 nan 0.000 0.408 278 I N 0.365 120.698 120.570 -0.394 0.000 2.163 278 I HA -0.324 3.694 4.170 -0.254 0.000 0.243 278 I C 2.416 178.419 176.117 -0.189 0.000 1.085 278 I CA 1.565 62.685 61.300 -0.300 0.000 1.347 278 I CB -0.325 37.457 38.000 -0.363 0.000 1.044 278 I HN 0.195 nan 8.210 nan 0.000 0.408 279 L N -0.061 121.092 121.223 -0.117 0.000 2.083 279 L HA -0.210 3.977 4.340 -0.254 0.000 0.209 279 L C 2.512 179.316 176.870 -0.111 0.000 1.083 279 L CA 1.191 55.992 54.840 -0.067 0.000 0.752 279 L CB -0.538 41.532 42.059 0.019 0.000 0.899 279 L HN 0.275 nan 8.230 nan 0.000 0.433 280 L N -0.947 120.209 121.223 -0.112 0.000 2.046 280 L HA -0.220 3.968 4.340 -0.254 0.000 0.208 280 L C 2.695 179.437 176.870 -0.214 0.000 1.077 280 L CA 1.353 56.121 54.840 -0.121 0.000 0.747 280 L CB -0.348 41.656 42.059 -0.092 0.000 0.896 280 L HN 0.276 nan 8.230 nan 0.000 0.432 281 M N -1.148 118.260 119.600 -0.320 0.000 2.159 281 M HA -0.185 4.142 4.480 -0.254 0.000 0.263 281 M C 2.426 178.616 176.300 -0.185 0.000 1.063 281 M CA 1.481 56.529 55.300 -0.420 0.000 1.110 281 M CB -0.407 31.911 32.600 -0.471 0.000 1.374 281 M HN 0.164 nan 8.290 nan 0.000 0.411 282 R N 0.212 120.586 120.500 -0.210 0.000 2.081 282 R HA -0.070 4.117 4.340 -0.254 0.000 0.235 282 R C 2.211 178.419 176.300 -0.152 0.000 1.131 282 R CA 1.674 57.631 56.100 -0.238 0.000 0.960 282 R CB -0.785 29.252 30.300 -0.438 0.000 0.856 282 R HN 0.399 nan 8.270 nan 0.000 0.436 283 A N 0.653 123.394 122.820 -0.131 0.000 2.014 283 A HA -0.038 4.130 4.320 -0.254 0.000 0.218 283 A C 2.221 179.775 177.584 -0.051 0.000 1.163 283 A CA 0.867 52.849 52.037 -0.092 0.000 0.652 283 A CB -0.203 18.741 19.000 -0.092 0.000 0.808 283 A HN 0.148 nan 8.150 nan 0.000 0.449 284 L N -1.691 119.513 121.223 -0.031 0.000 2.121 284 L HA 0.149 4.336 4.340 -0.254 0.000 0.200 284 L C 0.214 177.145 176.870 0.102 0.000 1.077 284 L CA 0.827 55.694 54.840 0.044 0.000 0.766 284 L CB 0.297 42.397 42.059 0.069 0.000 0.931 284 L HN 0.290 nan 8.230 nan 0.000 0.452 285 D N -2.027 118.472 120.400 0.166 0.000 2.492 285 D HA 0.077 4.565 4.640 -0.254 0.000 0.229 285 D C -2.221 174.177 176.300 0.165 0.000 1.345 285 D CA -0.870 53.218 54.000 0.146 0.000 0.912 285 D CB 1.121 41.989 40.800 0.113 0.000 1.526 285 D HN -0.210 nan 8.370 nan 0.000 0.505 286 P HA -0.079 nan 4.420 nan 0.000 0.215 286 P C 1.902 179.240 177.300 0.063 0.000 1.153 286 P CA 0.765 63.887 63.100 0.037 0.000 0.853 286 P CB 0.549 32.232 31.700 -0.029 0.000 0.788 287 L N -1.731 119.519 121.223 0.045 0.000 2.072 287 L HA -0.103 4.085 4.340 -0.254 0.000 0.205 287 L C 2.491 179.363 176.870 0.003 0.000 1.079 287 L CA 0.787 55.644 54.840 0.029 0.000 0.752 287 L CB -1.026 41.057 42.059 0.040 0.000 0.906 287 L HN -0.036 nan 8.230 nan 0.000 0.436 288 L N -0.767 120.431 121.223 -0.041 0.000 2.083 288 L HA -0.214 3.974 4.340 -0.254 0.000 0.209 288 L C 1.718 178.442 176.870 -0.244 0.000 1.083 288 L CA 1.884 56.616 54.840 -0.180 0.000 0.752 288 L CB -0.461 41.414 42.059 -0.306 0.000 0.899 288 L HN 0.143 nan 8.230 nan 0.000 0.433 289 Y N -0.673 119.635 120.300 0.014 0.000 2.532 289 Y HA 0.128 4.535 4.550 -0.239 0.000 0.283 289 Y C 2.093 178.016 175.900 0.039 0.000 1.181 289 Y CA 0.107 58.219 58.100 0.021 0.000 1.256 289 Y CB -0.397 38.062 38.460 -0.001 0.000 1.112 289 Y HN 0.338 nan 8.280 nan 0.000 0.521 290 E N 1.295 121.576 120.200 0.136 0.000 2.070 290 E HA -0.317 3.881 4.350 -0.254 0.000 0.197 290 E C 2.255 178.936 176.600 0.134 0.000 1.004 290 E CA 1.767 58.240 56.400 0.122 0.000 0.805 290 E CB 0.094 29.835 29.700 0.070 0.000 0.744 290 E HN 0.480 nan 8.360 nan 0.000 0.451 291 K N 0.431 120.895 120.400 0.107 0.000 2.032 291 K HA -0.239 3.929 4.320 -0.254 0.000 0.209 291 K C 1.873 178.558 176.600 0.142 0.000 1.048 291 K CA 2.016 58.363 56.287 0.101 0.000 0.927 291 K CB -0.021 32.520 32.500 0.069 0.000 0.712 291 K HN 0.017 nan 8.250 nan 0.000 0.441 292 E N -0.019 120.297 120.200 0.193 0.000 2.152 292 E HA -0.086 4.111 4.350 -0.254 0.000 0.192 292 E C 1.943 178.721 176.600 0.297 0.000 0.983 292 E CA 1.639 58.192 56.400 0.254 0.000 0.818 292 E CB -0.172 29.719 29.700 0.318 0.000 0.758 292 E HN 0.331 nan 8.360 nan 0.000 0.467 293 T N 0.957 115.656 114.554 0.242 0.000 2.708 293 T HA -0.118 4.079 4.350 -0.254 0.000 0.266 293 T C 1.812 176.711 174.700 0.332 0.000 1.037 293 T CA 0.960 63.199 62.100 0.233 0.000 1.146 293 T CB -0.260 68.752 68.868 0.239 0.000 0.865 293 T HN 0.081 nan 8.240 nan 0.000 0.435 294 L N 0.657 122.058 121.223 0.296 0.000 2.083 294 L HA -0.145 4.042 4.340 -0.254 0.000 0.209 294 L C 2.888 179.881 176.870 0.205 0.000 1.083 294 L CA 1.349 56.353 54.840 0.274 0.000 0.752 294 L CB -0.595 41.556 42.059 0.154 0.000 0.899 294 L HN 0.325 nan 8.230 nan 0.000 0.433 295 Q N -1.028 118.854 119.800 0.137 0.000 2.084 295 Q HA -0.218 3.969 4.340 -0.254 0.000 0.202 295 Q C 2.153 178.129 176.000 -0.041 0.000 0.978 295 Q CA 1.799 57.616 55.803 0.023 0.000 0.844 295 Q CB -0.202 28.517 28.738 -0.032 0.000 0.898 295 Q HN 0.466 nan 8.270 nan 0.000 0.426 296 Y N -0.963 119.341 120.300 0.007 0.000 2.293 296 Y HA -0.193 4.203 4.550 -0.256 0.000 0.291 296 Y C 1.825 177.670 175.900 -0.092 0.000 1.137 296 Y CA 0.947 59.001 58.100 -0.078 0.000 1.202 296 Y CB -0.037 38.329 38.460 -0.157 0.000 0.990 296 Y HN 0.079 nan 8.280 nan 0.000 0.537 297 F N -0.530 119.485 119.950 0.109 0.000 2.171 297 F HA -0.256 4.165 4.527 -0.177 0.000 0.300 297 F C 2.501 178.294 175.800 -0.011 0.000 1.090 297 F CA 1.637 59.656 58.000 0.032 0.000 1.293 297 F CB -0.785 38.221 39.000 0.011 0.000 1.013 297 F HN -0.130 nan 8.300 nan 0.000 0.486 298 S N -0.820 114.975 115.700 0.158 0.000 2.356 298 S HA -0.177 4.141 4.470 -0.254 0.000 0.223 298 S C 2.109 176.712 174.600 0.007 0.000 1.032 298 S CA 1.835 60.069 58.200 0.057 0.000 1.005 298 S CB -0.667 62.544 63.200 0.019 0.000 0.867 298 S HN 0.377 nan 8.310 nan 0.000 0.449 299 T N 2.661 117.192 114.554 -0.038 0.000 2.746 299 T HA -0.032 4.166 4.350 -0.254 0.000 0.267 299 T C 1.774 176.449 174.700 -0.042 0.000 1.039 299 T CA 1.058 63.115 62.100 -0.071 0.000 1.142 299 T CB -0.435 68.340 68.868 -0.155 0.000 0.866 299 T HN 0.173 nan 8.240 nan 0.000 0.444 300 L N 1.309 122.520 121.223 -0.021 0.000 2.046 300 L HA 0.024 4.211 4.340 -0.254 0.000 0.208 300 L C 2.140 178.996 176.870 -0.024 0.000 1.077 300 L CA 1.767 56.583 54.840 -0.039 0.000 0.747 300 L CB -0.551 41.472 42.059 -0.059 0.000 0.896 300 L HN 0.075 nan 8.230 nan 0.000 0.432 301 K N -0.587 119.825 120.400 0.021 0.000 2.147 301 K HA -0.077 4.090 4.320 -0.254 0.000 0.205 301 K C 2.004 178.596 176.600 -0.014 0.000 1.049 301 K CA 1.157 57.452 56.287 0.013 0.000 0.936 301 K CB -0.278 32.240 32.500 0.029 0.000 0.722 301 K HN 0.483 nan 8.250 nan 0.000 0.446 302 A N 0.859 123.667 122.820 -0.020 0.000 1.929 302 A HA -0.071 4.097 4.320 -0.254 0.000 0.216 302 A C 2.269 179.830 177.584 -0.038 0.000 1.176 302 A CA 1.057 53.078 52.037 -0.027 0.000 0.628 302 A CB -0.260 18.723 19.000 -0.029 0.000 0.816 302 A HN 0.060 nan 8.150 nan 0.000 0.444 303 V N -0.209 119.675 119.914 -0.051 0.000 2.649 303 V HA -0.041 3.927 4.120 -0.254 0.000 0.248 303 V C 0.763 176.806 176.094 -0.085 0.000 1.054 303 V CA 1.847 64.106 62.300 -0.068 0.000 1.073 303 V CB -0.255 31.518 31.823 -0.084 0.000 0.699 303 V HN 0.566 nan 8.190 nan 0.000 0.463 304 D N -0.768 119.579 120.400 -0.089 0.000 2.749 304 D HA 0.220 4.707 4.640 -0.254 0.000 0.338 304 D C -1.622 174.643 176.300 -0.058 0.000 1.236 304 D CA -1.730 52.208 54.000 -0.103 0.000 0.845 304 D CB 1.051 41.747 40.800 -0.173 0.000 1.080 304 D HN 0.172 nan 8.370 nan 0.000 0.497 305 P HA -0.133 nan 4.420 nan 0.000 0.220 305 P C 1.714 179.005 177.300 -0.016 0.000 1.148 305 P CA 0.706 63.792 63.100 -0.023 0.000 0.803 305 P CB 0.189 31.877 31.700 -0.020 0.000 0.782 306 M N -1.196 118.391 119.600 -0.021 0.000 2.279 306 M HA -0.123 4.204 4.480 -0.254 0.000 0.264 306 M C 1.721 178.021 176.300 -0.000 0.000 1.062 306 M CA 1.546 56.838 55.300 -0.012 0.000 1.099 306 M CB -0.390 32.200 32.600 -0.017 0.000 1.394 306 M HN -0.199 nan 8.290 nan 0.000 0.426 307 R N 0.039 120.539 120.500 0.001 0.000 2.356 307 R HA 0.242 4.430 4.340 -0.254 0.000 0.234 307 R C 1.698 178.048 176.300 0.083 0.000 0.929 307 R CA 0.262 56.393 56.100 0.051 0.000 1.084 307 R CB -0.652 29.673 30.300 0.042 0.000 1.105 307 R HN 0.284 nan 8.270 nan 0.000 0.515 308 A N 0.254 123.095 122.820 0.034 0.000 1.940 308 A HA -0.158 4.010 4.320 -0.254 0.000 0.219 308 A C 2.188 179.773 177.584 0.002 0.000 1.176 308 A CA 1.840 53.886 52.037 0.016 0.000 0.631 308 A CB -0.558 18.441 19.000 -0.003 0.000 0.814 308 A HN 0.363 nan 8.150 nan 0.000 0.446 309 A N -1.597 121.234 122.820 0.018 0.000 1.929 309 A HA -0.024 4.144 4.320 -0.254 0.000 0.216 309 A C 2.104 179.694 177.584 0.009 0.000 1.176 309 A CA 1.537 53.575 52.037 0.001 0.000 0.628 309 A CB -0.749 18.259 19.000 0.013 0.000 0.816 309 A HN 0.754 nan 8.150 nan 0.000 0.444 310 Y N 0.736 121.011 120.300 -0.042 0.000 2.145 310 Y HA -0.175 4.193 4.550 -0.304 0.000 0.286 310 Y C 1.842 177.708 175.900 -0.057 0.000 1.145 310 Y CA 1.911 59.985 58.100 -0.043 0.000 1.148 310 Y CB -0.436 38.009 38.460 -0.025 0.000 0.981 310 Y HN 0.203 nan 8.280 nan 0.000 0.507 311 L N -0.129 120.969 121.223 -0.207 0.000 2.093 311 L HA -0.191 3.997 4.340 -0.254 0.000 0.208 311 L C 2.101 178.748 176.870 -0.371 0.000 1.085 311 L CA 1.418 56.121 54.840 -0.229 0.000 0.755 311 L CB -0.594 41.510 42.059 0.075 0.000 0.904 311 L HN 0.156 nan 8.230 nan 0.000 0.435 312 D N -0.032 120.198 120.400 -0.284 0.000 2.117 312 D HA -0.174 4.313 4.640 -0.254 0.000 0.197 312 D C 1.821 177.906 176.300 -0.359 0.000 0.987 312 D CA 1.131 54.941 54.000 -0.318 0.000 0.829 312 D CB -0.160 40.528 40.800 -0.186 0.000 0.961 312 D HN 0.230 nan 8.370 nan 0.000 0.460 313 D N -0.046 120.168 120.400 -0.311 0.000 2.117 313 D HA -0.113 4.375 4.640 -0.254 0.000 0.197 313 D C 2.121 178.168 176.300 -0.421 0.000 0.987 313 D CA 0.279 54.106 54.000 -0.288 0.000 0.829 313 D CB -0.268 40.423 40.800 -0.181 0.000 0.961 313 D HN 0.118 nan 8.370 nan 0.000 0.460 314 L N 1.064 121.912 121.223 -0.625 0.000 2.017 314 L HA -0.117 4.070 4.340 -0.254 0.000 0.208 314 L C 2.305 178.617 176.870 -0.930 0.000 1.073 314 L CA 1.587 55.946 54.840 -0.801 0.000 0.745 314 L CB -0.379 41.171 42.059 -0.848 0.000 0.894 314 L HN -0.111 nan 8.230 nan 0.000 0.432 315 R N -0.911 118.997 120.500 -0.986 0.000 2.091 315 R HA -0.148 4.040 4.340 -0.254 0.000 0.238 315 R C 2.133 178.156 176.300 -0.461 0.000 1.136 315 R CA 1.872 57.359 56.100 -1.021 0.000 0.959 315 R CB -0.477 28.933 30.300 -1.484 0.000 0.856 315 R HN 0.433 nan 8.270 nan 0.000 0.437 316 S N 1.069 116.540 115.700 -0.383 0.000 2.370 316 S HA -0.166 4.152 4.470 -0.254 0.000 0.226 316 S C 1.778 176.298 174.600 -0.133 0.000 1.033 316 S CA 1.650 59.724 58.200 -0.211 0.000 1.011 316 S CB -0.238 62.854 63.200 -0.180 0.000 0.852 316 S HN 0.414 nan 8.310 nan 0.000 0.457 317 K N 0.669 120.965 120.400 -0.173 0.000 2.032 317 K HA -0.088 4.079 4.320 -0.254 0.000 0.209 317 K C 1.839 178.517 176.600 0.129 0.000 1.048 317 K CA 1.476 57.730 56.287 -0.055 0.000 0.927 317 K CB -0.350 32.083 32.500 -0.113 0.000 0.712 317 K HN 0.423 nan 8.250 nan 0.000 0.441 318 F N 1.014 120.946 119.950 -0.031 0.000 2.171 318 F HA -0.202 4.152 4.527 -0.288 0.000 0.300 318 F C 2.192 177.990 175.800 -0.002 0.000 1.090 318 F CA 0.325 58.332 58.000 0.012 0.000 1.293 318 F CB -0.081 38.966 39.000 0.079 0.000 1.013 318 F HN 0.029 nan 8.300 nan 0.000 0.486 319 L N -0.596 120.715 121.223 0.147 0.000 2.093 319 L HA -0.214 3.973 4.340 -0.254 0.000 0.208 319 L C 2.348 179.241 176.870 0.040 0.000 1.085 319 L CA 0.423 55.302 54.840 0.064 0.000 0.755 319 L CB -0.462 41.598 42.059 0.001 0.000 0.904 319 L HN 0.162 nan 8.230 nan 0.000 0.435 320 L N 0.041 121.285 121.223 0.035 0.000 2.046 320 L HA -0.198 3.989 4.340 -0.254 0.000 0.208 320 L C 2.444 179.338 176.870 0.041 0.000 1.077 320 L CA 1.738 56.593 54.840 0.025 0.000 0.747 320 L CB -0.434 41.634 42.059 0.016 0.000 0.896 320 L HN 0.213 nan 8.230 nan 0.000 0.432 321 E N -0.841 119.403 120.200 0.074 0.000 2.085 321 E HA -0.241 3.957 4.350 -0.254 0.000 0.194 321 E C 1.879 178.504 176.600 0.041 0.000 0.994 321 E CA 1.348 57.788 56.400 0.065 0.000 0.801 321 E CB -0.165 29.589 29.700 0.090 0.000 0.743 321 E HN 0.503 nan 8.360 nan 0.000 0.453 322 N N 0.389 119.115 118.700 0.042 0.000 2.069 322 N HA -0.117 4.470 4.740 -0.254 0.000 0.191 322 N C 1.887 177.391 175.510 -0.010 0.000 1.031 322 N CA 1.211 54.271 53.050 0.017 0.000 0.852 322 N CB -0.453 38.049 38.487 0.025 0.000 1.018 322 N HN -0.038 nan 8.380 nan 0.000 0.423 323 S N 0.156 115.851 115.700 -0.008 0.000 2.365 323 S HA -0.098 4.220 4.470 -0.254 0.000 0.225 323 S C 2.196 176.784 174.600 -0.019 0.000 1.039 323 S CA 1.017 59.202 58.200 -0.025 0.000 1.033 323 S CB -0.438 62.752 63.200 -0.016 0.000 0.887 323 S HN 0.109 nan 8.310 nan 0.000 0.447 324 V N 2.030 121.946 119.914 0.003 0.000 2.343 324 V HA -0.157 3.810 4.120 -0.254 0.000 0.247 324 V C 2.168 178.279 176.094 0.028 0.000 1.051 324 V CA 1.487 63.797 62.300 0.016 0.000 1.036 324 V CB -0.738 31.099 31.823 0.024 0.000 0.654 324 V HN 0.414 nan 8.190 nan 0.000 0.451 325 L N -0.518 120.723 121.223 0.031 0.000 2.046 325 L HA -0.198 3.990 4.340 -0.254 0.000 0.208 325 L C 2.593 179.509 176.870 0.077 0.000 1.077 325 L CA 1.739 56.620 54.840 0.069 0.000 0.747 325 L CB -0.615 41.483 42.059 0.065 0.000 0.896 325 L HN 0.280 nan 8.230 nan 0.000 0.432 326 K N -0.620 119.729 120.400 -0.086 0.000 2.148 326 K HA -0.107 4.061 4.320 -0.254 0.000 0.204 326 K C 2.098 178.598 176.600 -0.166 0.000 1.050 326 K CA 1.052 57.124 56.287 -0.359 0.000 0.942 326 K CB -0.068 32.221 32.500 -0.351 0.000 0.724 326 K HN 0.260 nan 8.250 nan 0.000 0.446 327 M N 0.684 120.264 119.600 -0.032 0.000 2.394 327 M HA -0.096 4.231 4.480 -0.254 0.000 0.264 327 M C 1.361 177.713 176.300 0.087 0.000 1.073 327 M CA 1.360 56.672 55.300 0.020 0.000 1.111 327 M CB -0.322 32.283 32.600 0.009 0.000 1.401 327 M HN 0.161 nan 8.290 nan 0.000 0.448 328 E N -0.625 119.652 120.200 0.130 0.000 2.338 328 E HA -0.110 4.087 4.350 -0.254 0.000 0.197 328 E C -0.134 176.581 176.600 0.192 0.000 1.007 328 E CA 0.183 56.666 56.400 0.139 0.000 0.849 328 E CB -0.088 29.688 29.700 0.126 0.000 0.774 328 E HN 0.442 nan 8.360 nan 0.000 0.506 329 Y N 1.123 121.421 120.300 -0.003 0.000 2.729 329 Y HA -0.041 4.356 4.550 -0.255 0.000 0.331 329 Y C 1.056 176.954 175.900 -0.004 0.000 1.208 329 Y CA -0.735 57.363 58.100 -0.004 0.000 1.521 329 Y CB 0.315 38.772 38.460 -0.005 0.000 1.233 329 Y HN 0.038 nan 8.280 nan 0.000 0.539 330 A N 0.000 122.830 122.820 0.017 0.000 2.254 330 A HA 0.000 4.168 4.320 -0.254 0.000 0.244 330 A CA 0.000 52.041 52.037 0.006 0.000 0.836 330 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486