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 2a1h_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSFKAADLQL EMTQKPHKKP GPGEPLVFGK TFTDHMLMVE WNDKGWGQPR DATA SEQUENCE IQPFQNLTLH PASSSLHYSL QLFEGMKAFK GKDQQVRLFR PWLNMDRMLR DATA SEQUENCE SAMRLCLPSF DKLELLECIR RLIEVDKDWV PDAAGTSLYV RPVLIGNEPS DATA SEQUENCE LGVSQPRRAL LFVILCPVGA YFPGGSVTPV SLLADPAFIR AWVGGVGNYK DATA SEQUENCE LGGNYGPTVL VQQEALKRGC EQVLWLYGPD HQLTEVGTMN IFVYWTHEDG DATA SEQUENCE VLELVTPPLN GVILPGVVRQ SLLDMAQTWG EFRVVERTIT MKQLLRALEE DATA SEQUENCE GRVREVFGSG TACQVCPVHR ILYKDRNLHI PTMENGPELI LRFQKELKEI DATA SEQUENCE QYGIRAHEWM FPV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.857 174.600 0.428 0.000 1.055 3 S CA 0.000 58.364 58.200 0.273 0.000 1.107 3 S CB 0.000 63.341 63.200 0.234 0.000 0.593 4 S N 2.513 118.354 115.700 0.236 0.000 2.585 4 S HA 0.524 4.983 4.470 -0.018 0.000 0.273 4 S C -0.031 174.543 174.600 -0.043 0.000 1.339 4 S CA -0.599 57.606 58.200 0.009 0.000 1.028 4 S CB -0.169 62.883 63.200 -0.246 0.000 0.906 4 S HN 0.285 nan 8.310 nan 0.000 0.528 5 F N 2.231 122.040 119.950 -0.235 0.000 2.459 5 F HA 0.633 5.149 4.527 -0.019 0.000 0.346 5 F C 0.358 176.097 175.800 -0.102 0.000 1.128 5 F CA -0.754 57.163 58.000 -0.137 0.000 1.268 5 F CB 0.397 39.241 39.000 -0.260 0.000 1.161 5 F HN 0.181 nan 8.300 nan 0.000 0.583 6 K N 1.992 122.473 120.400 0.135 0.000 2.259 6 K HA 0.528 4.837 4.320 -0.018 0.000 0.252 6 K C 0.416 177.084 176.600 0.114 0.000 0.936 6 K CA -0.424 55.898 56.287 0.057 0.000 0.810 6 K CB 1.824 34.350 32.500 0.045 0.000 1.143 6 K HN 0.795 nan 8.250 nan 0.000 0.427 7 A N 1.692 124.559 122.820 0.079 0.000 2.067 7 A HA -0.078 4.231 4.320 -0.018 0.000 0.219 7 A C 1.850 179.469 177.584 0.059 0.000 1.158 7 A CA 1.891 53.977 52.037 0.081 0.000 0.661 7 A CB -0.391 18.648 19.000 0.065 0.000 0.801 7 A HN 0.741 nan 8.150 nan 0.000 0.452 8 A N -0.379 122.471 122.820 0.050 0.000 2.121 8 A HA -0.060 4.249 4.320 -0.018 0.000 0.218 8 A C 1.224 178.834 177.584 0.043 0.000 1.154 8 A CA 1.485 53.547 52.037 0.041 0.000 0.679 8 A CB -0.223 18.798 19.000 0.035 0.000 0.795 8 A HN 0.379 nan 8.150 nan 0.000 0.458 9 D N -0.814 119.620 120.400 0.056 0.000 2.340 9 D HA 0.164 4.793 4.640 -0.018 0.000 0.217 9 D C 0.044 176.374 176.300 0.049 0.000 1.081 9 D CA -0.247 53.787 54.000 0.056 0.000 0.842 9 D CB -0.030 40.816 40.800 0.076 0.000 0.934 9 D HN 0.295 nan 8.370 nan 0.000 0.511 10 L N 1.712 122.961 121.223 0.043 0.000 2.540 10 L HA -0.004 4.325 4.340 -0.018 0.000 0.276 10 L C 0.217 177.096 176.870 0.015 0.000 1.212 10 L CA 0.535 55.391 54.840 0.027 0.000 0.893 10 L CB 0.317 42.390 42.059 0.024 0.000 1.138 10 L HN -0.086 nan 8.230 nan 0.000 0.491 11 Q N 5.212 125.016 119.800 0.007 0.000 2.230 11 Q HA 0.550 4.880 4.340 -0.018 0.000 0.253 11 Q C -1.232 174.766 176.000 -0.003 0.000 0.919 11 Q CA -0.545 55.261 55.803 0.004 0.000 0.908 11 Q CB 1.831 30.572 28.738 0.005 0.000 1.245 11 Q HN 0.564 nan 8.270 nan 0.000 0.437 12 L N 2.025 123.245 121.223 -0.004 0.000 2.349 12 L HA 0.423 4.752 4.340 -0.018 0.000 0.278 12 L C -0.447 176.423 176.870 -0.000 0.000 0.996 12 L CA -0.244 54.587 54.840 -0.014 0.000 0.825 12 L CB 1.663 43.707 42.059 -0.024 0.000 1.243 12 L HN 0.597 nan 8.230 nan 0.000 0.412 13 E N 4.646 124.855 120.200 0.015 0.000 2.325 13 E HA 0.316 4.655 4.350 -0.018 0.000 0.248 13 E C -0.924 175.736 176.600 0.099 0.000 0.912 13 E CA -0.760 55.666 56.400 0.044 0.000 0.782 13 E CB 1.117 30.844 29.700 0.044 0.000 1.264 13 E HN 0.436 nan 8.360 nan 0.000 0.417 14 M N 1.617 121.272 119.600 0.092 0.000 2.241 14 M HA 0.115 4.584 4.480 -0.018 0.000 0.335 14 M C 0.710 177.162 176.300 0.254 0.000 1.122 14 M CA 0.063 55.486 55.300 0.205 0.000 1.164 14 M CB 0.732 33.394 32.600 0.103 0.000 1.459 14 M HN 0.346 nan 8.290 nan 0.000 0.461 15 T N 1.455 116.233 114.554 0.374 0.000 2.901 15 T HA 0.112 4.452 4.350 -0.018 0.000 0.301 15 T C 0.546 175.272 174.700 0.043 0.000 1.012 15 T CA 0.108 62.247 62.100 0.064 0.000 1.135 15 T CB 0.348 69.106 68.868 -0.185 0.000 0.936 15 T HN 0.567 nan 8.240 nan 0.000 0.539 16 Q N 2.639 122.442 119.800 0.005 0.000 2.155 16 Q HA 0.358 4.687 4.340 -0.018 0.000 0.220 16 Q C -0.513 175.475 176.000 -0.021 0.000 0.819 16 Q CA 0.166 55.971 55.803 0.003 0.000 1.032 16 Q CB 0.631 29.375 28.738 0.011 0.000 1.151 16 Q HN 0.474 nan 8.270 nan 0.000 0.487 17 K N 0.225 120.588 120.400 -0.062 0.000 3.157 17 K HA 0.292 4.601 4.320 -0.018 0.000 0.173 17 K C -2.787 173.683 176.600 -0.216 0.000 1.127 17 K CA -1.332 54.898 56.287 -0.095 0.000 0.849 17 K CB 1.407 33.863 32.500 -0.073 0.000 1.038 17 K HN -0.031 nan 8.250 nan 0.000 0.603 18 P HA 0.052 nan 4.420 nan 0.000 0.271 18 P C -0.671 176.568 177.300 -0.101 0.000 1.216 18 P CA -0.081 62.941 63.100 -0.129 0.000 0.776 18 P CB 0.530 32.227 31.700 -0.005 0.000 0.881 19 H N 0.060 119.243 119.070 0.188 0.000 2.495 19 H HA 0.291 4.837 4.556 -0.016 0.000 0.350 19 H C 0.268 175.684 175.328 0.147 0.000 1.202 19 H CA -0.765 55.397 56.048 0.189 0.000 1.322 19 H CB 0.776 30.683 29.762 0.240 0.000 1.544 19 H HN 0.223 nan 8.280 nan 0.000 0.565 20 K N 2.179 122.716 120.400 0.227 0.000 2.349 20 K HA 0.088 4.398 4.320 -0.018 0.000 0.289 20 K C -0.352 176.239 176.600 -0.016 0.000 1.064 20 K CA -0.134 56.185 56.287 0.053 0.000 0.947 20 K CB 0.524 33.048 32.500 0.040 0.000 1.007 20 K HN 0.362 nan 8.250 nan 0.000 0.478 21 K N 3.734 123.966 120.400 -0.280 0.000 2.298 21 K HA 0.163 4.472 4.320 -0.018 0.000 0.280 21 K C -2.154 174.333 176.600 -0.189 0.000 1.032 21 K CA -1.553 54.440 56.287 -0.490 0.000 0.958 21 K CB 0.149 32.197 32.500 -0.754 0.000 0.978 21 K HN 0.336 nan 8.250 nan 0.000 0.472 22 P HA 0.138 nan 4.420 nan 0.000 0.277 22 P C -0.355 176.911 177.300 -0.057 0.000 1.240 22 P CA -0.559 62.517 63.100 -0.041 0.000 0.798 22 P CB 0.970 32.670 31.700 0.000 0.000 0.979 23 G N 1.417 110.191 108.800 -0.043 0.000 2.451 23 G HA2 0.367 4.316 3.960 -0.018 0.000 0.303 23 G HA3 0.367 4.316 3.960 -0.018 0.000 0.303 23 G C -1.871 173.017 174.900 -0.021 0.000 1.166 23 G CA -1.259 43.819 45.100 -0.038 0.000 0.884 23 G HN 0.277 nan 8.290 nan 0.000 0.514 24 P HA -0.004 nan 4.420 nan 0.000 0.222 24 P C 1.809 179.108 177.300 -0.001 0.000 1.147 24 P CA 1.274 64.374 63.100 -0.001 0.000 0.790 24 P CB 0.351 32.053 31.700 0.002 0.000 0.780 25 G N -0.667 108.128 108.800 -0.008 0.000 2.494 25 G HA2 -0.081 3.868 3.960 -0.018 0.000 0.216 25 G HA3 -0.081 3.868 3.960 -0.018 0.000 0.216 25 G C 0.315 175.209 174.900 -0.009 0.000 1.140 25 G CA 0.069 45.165 45.100 -0.007 0.000 0.801 25 G HN 0.257 nan 8.290 nan 0.000 0.536 26 E N 1.840 122.032 120.200 -0.013 0.000 2.223 26 E HA 0.287 4.626 4.350 -0.018 0.000 0.282 26 E C -2.163 174.427 176.600 -0.016 0.000 1.046 26 E CA -1.714 54.677 56.400 -0.016 0.000 0.857 26 E CB 1.260 30.949 29.700 -0.019 0.000 1.055 26 E HN 0.142 nan 8.360 nan 0.000 0.409 27 P HA 0.009 nan 4.420 nan 0.000 0.269 27 P C -0.761 176.522 177.300 -0.029 0.000 1.263 27 P CA 0.160 63.248 63.100 -0.021 0.000 0.813 27 P CB 0.330 32.017 31.700 -0.021 0.000 0.868 28 L N 3.816 125.020 121.223 -0.032 0.000 2.350 28 L HA 0.301 4.630 4.340 -0.018 0.000 0.275 28 L C 0.687 177.529 176.870 -0.047 0.000 1.099 28 L CA -1.021 53.791 54.840 -0.048 0.000 0.808 28 L CB 1.431 43.456 42.059 -0.058 0.000 1.149 28 L HN 0.124 nan 8.230 nan 0.000 0.442 29 V N 2.669 122.549 119.914 -0.057 0.000 2.686 29 V HA 0.111 4.220 4.120 -0.018 0.000 0.295 29 V C 0.035 176.107 176.094 -0.037 0.000 1.057 29 V CA -0.485 61.795 62.300 -0.033 0.000 1.012 29 V CB 1.418 33.221 31.823 -0.033 0.000 1.006 29 V HN 0.401 nan 8.190 nan 0.000 0.477 30 F N 3.615 123.477 119.950 -0.147 0.000 2.557 30 F HA 0.431 4.898 4.527 -0.100 0.000 0.384 30 F C 1.256 176.935 175.800 -0.201 0.000 1.057 30 F CA 0.790 58.679 58.000 -0.184 0.000 1.169 30 F CB -0.004 38.889 39.000 -0.177 0.000 1.070 30 F HN 0.825 nan 8.300 nan 0.000 0.554 31 G N 5.359 113.735 108.800 -0.707 0.000 2.371 31 G HA2 -0.371 3.578 3.960 -0.018 0.000 0.299 31 G HA3 -0.371 3.578 3.960 -0.018 0.000 0.299 31 G C 0.740 175.351 174.900 -0.482 0.000 1.014 31 G CA 0.747 45.455 45.100 -0.653 0.000 1.097 31 G HN 0.848 nan 8.290 nan 0.000 0.512 32 K N -1.273 118.811 120.400 -0.526 0.000 2.435 32 K HA 0.166 4.475 4.320 -0.018 0.000 0.199 32 K C 0.465 176.787 176.600 -0.463 0.000 1.153 32 K CA 0.860 56.959 56.287 -0.313 0.000 0.974 32 K CB 0.712 33.128 32.500 -0.139 0.000 0.997 32 K HN 0.328 nan 8.250 nan 0.000 0.547 33 T N 1.166 115.314 114.554 -0.677 0.000 2.786 33 T HA 0.441 4.780 4.350 -0.018 0.000 0.283 33 T C -0.802 173.380 174.700 -0.864 0.000 0.992 33 T CA -0.507 61.278 62.100 -0.525 0.000 0.954 33 T CB 0.660 69.390 68.868 -0.231 0.000 0.934 33 T HN -0.095 nan 8.240 nan 0.000 0.440 34 F N 1.444 121.111 119.950 -0.471 0.000 2.497 34 F HA 0.578 5.113 4.527 0.013 0.000 0.331 34 F C 1.510 176.695 175.800 -1.025 0.000 1.060 34 F CA -1.061 56.505 58.000 -0.723 0.000 0.989 34 F CB 1.041 39.392 39.000 -1.082 0.000 1.245 34 F HN 0.541 nan 8.300 nan 0.000 0.486 35 T N -2.782 111.223 114.554 -0.915 0.000 2.732 35 T HA 0.098 4.437 4.350 -0.018 0.000 0.287 35 T C 0.640 174.804 174.700 -0.892 0.000 0.993 35 T CA -0.560 60.603 62.100 -1.562 0.000 0.966 35 T CB 0.596 68.769 68.868 -1.158 0.000 1.047 35 T HN 0.498 nan 8.240 nan 0.000 0.527 36 D N 0.044 120.021 120.400 -0.705 0.000 2.178 36 D HA 0.039 4.668 4.640 -0.018 0.000 0.202 36 D C 0.443 176.497 176.300 -0.410 0.000 0.974 36 D CA 1.350 55.185 54.000 -0.275 0.000 0.841 36 D CB -0.097 40.646 40.800 -0.096 0.000 0.953 36 D HN 0.677 nan 8.370 nan 0.000 0.478 37 H N -1.508 117.569 119.070 0.012 0.000 2.797 37 H HA 0.574 5.118 4.556 -0.019 0.000 0.362 37 H C 0.123 175.517 175.328 0.109 0.000 1.183 37 H CA -0.906 55.187 56.048 0.074 0.000 1.197 37 H CB 1.821 31.607 29.762 0.039 0.000 1.835 37 H HN -0.180 nan 8.280 nan 0.000 0.567 38 M N 0.618 120.343 119.600 0.207 0.000 2.569 38 M HA 0.510 4.979 4.480 -0.018 0.000 0.279 38 M C -1.967 174.371 176.300 0.063 0.000 1.253 38 M CA -1.219 54.154 55.300 0.123 0.000 0.867 38 M CB 2.465 35.088 32.600 0.037 0.000 1.727 38 M HN 0.418 nan 8.290 nan 0.000 0.467 39 L N 2.369 123.616 121.223 0.040 0.000 2.322 39 L HA 0.813 5.142 4.340 -0.018 0.000 0.279 39 L C -1.258 175.607 176.870 -0.009 0.000 1.036 39 L CA -0.253 54.581 54.840 -0.010 0.000 0.807 39 L CB 1.867 43.898 42.059 -0.048 0.000 1.226 39 L HN 0.953 nan 8.230 nan 0.000 0.433 40 M N 5.034 124.602 119.600 -0.054 0.000 2.277 40 M HA 0.640 5.109 4.480 -0.018 0.000 0.282 40 M C -2.058 174.181 176.300 -0.101 0.000 1.074 40 M CA -0.532 54.744 55.300 -0.041 0.000 0.954 40 M CB 1.848 34.423 32.600 -0.041 0.000 1.672 40 M HN 0.345 nan 8.290 nan 0.000 0.471 41 V N 3.097 122.953 119.914 -0.097 0.000 2.686 41 V HA 0.532 4.641 4.120 -0.018 0.000 0.306 41 V C -0.850 175.355 176.094 0.185 0.000 1.065 41 V CA -0.799 61.442 62.300 -0.098 0.000 0.894 41 V CB 1.952 33.426 31.823 -0.582 0.000 1.004 41 V HN 0.841 nan 8.190 nan 0.000 0.424 42 E N 2.485 122.820 120.200 0.226 0.000 2.191 42 E HA 0.484 4.823 4.350 -0.018 0.000 0.274 42 E C -1.558 175.217 176.600 0.291 0.000 0.948 42 E CA -0.522 56.011 56.400 0.222 0.000 0.802 42 E CB 2.601 32.361 29.700 0.101 0.000 1.137 42 E HN 0.682 nan 8.360 nan 0.000 0.397 43 W N 3.238 124.468 121.300 -0.116 0.000 2.844 43 W HA 0.335 4.985 4.660 -0.018 0.000 0.340 43 W C -1.087 175.285 176.519 -0.244 0.000 1.093 43 W CA -0.311 56.803 57.345 -0.386 0.000 1.212 43 W CB 1.192 30.028 29.460 -1.040 0.000 1.422 43 W HN 0.628 nan 8.180 nan 0.000 0.515 44 N N 0.495 118.567 118.700 -1.047 0.000 2.774 44 N HA 0.269 4.998 4.740 -0.018 0.000 0.264 44 N C -0.103 174.418 175.510 -1.648 0.000 1.415 44 N CA -0.320 52.131 53.050 -0.998 0.000 0.815 44 N CB 0.969 39.169 38.487 -0.478 0.000 1.514 44 N HN 0.440 nan 8.380 nan 0.000 0.523 45 D N -0.950 118.839 120.400 -1.017 0.000 2.351 45 D HA -0.139 4.490 4.640 -0.018 0.000 0.216 45 D C 0.602 176.620 176.300 -0.471 0.000 0.968 45 D CA 1.078 54.638 54.000 -0.733 0.000 0.899 45 D CB 0.031 40.627 40.800 -0.340 0.000 0.907 45 D HN 0.540 nan 8.370 nan 0.000 0.514 46 K N -0.237 119.898 120.400 -0.442 0.000 2.404 46 K HA 0.343 4.652 4.320 -0.018 0.000 0.194 46 K C 0.752 177.231 176.600 -0.202 0.000 1.023 46 K CA 0.267 56.410 56.287 -0.241 0.000 1.094 46 K CB 0.833 33.229 32.500 -0.174 0.000 0.841 46 K HN 0.294 nan 8.250 nan 0.000 0.523 47 G N 0.587 109.152 108.800 -0.393 0.000 2.331 47 G HA2 -0.138 3.811 3.960 -0.018 0.000 0.402 47 G HA3 -0.138 3.811 3.960 -0.018 0.000 0.402 47 G C -1.805 173.011 174.900 -0.139 0.000 1.275 47 G CA -1.191 43.823 45.100 -0.143 0.000 1.003 47 G HN 0.136 nan 8.290 nan 0.000 0.500 48 W N 0.601 122.064 121.300 0.273 0.000 2.251 48 W HA 0.544 5.193 4.660 -0.018 0.000 0.329 48 W C 1.111 177.733 176.519 0.172 0.000 1.234 48 W CA 0.779 58.333 57.345 0.349 0.000 1.228 48 W CB 1.254 31.018 29.460 0.507 0.000 1.135 48 W HN 0.884 nan 8.180 nan 0.000 0.576 49 G N 0.664 109.720 108.800 0.427 0.000 2.525 49 G HA2 0.234 4.183 3.960 -0.018 0.000 0.287 49 G HA3 0.234 4.183 3.960 -0.018 0.000 0.287 49 G C -0.992 174.043 174.900 0.225 0.000 1.350 49 G CA -0.781 44.458 45.100 0.232 0.000 1.039 49 G HN 0.457 nan 8.290 nan 0.000 0.513 50 Q N 0.926 120.803 119.800 0.127 0.000 2.304 50 Q HA 0.211 4.541 4.340 -0.018 0.000 0.260 50 Q C -2.004 174.011 176.000 0.025 0.000 0.965 50 Q CA -1.388 54.469 55.803 0.089 0.000 0.898 50 Q CB 1.413 30.187 28.738 0.060 0.000 1.196 50 Q HN 0.292 nan 8.270 nan 0.000 0.402 51 P HA 0.096 nan 4.420 nan 0.000 0.275 51 P C -1.323 175.940 177.300 -0.061 0.000 1.228 51 P CA -0.064 62.957 63.100 -0.131 0.000 0.786 51 P CB 0.732 32.331 31.700 -0.170 0.000 0.927 52 R N 1.865 122.321 120.500 -0.073 0.000 2.673 52 R HA 0.667 4.996 4.340 -0.018 0.000 0.281 52 R C -1.001 175.281 176.300 -0.030 0.000 0.991 52 R CA -1.029 55.049 56.100 -0.036 0.000 0.896 52 R CB 1.137 31.424 30.300 -0.021 0.000 1.201 52 R HN 0.270 nan 8.270 nan 0.000 0.457 53 I N 3.760 124.322 120.570 -0.014 0.000 2.307 53 I HA 0.169 4.329 4.170 -0.018 0.000 0.289 53 I C -0.084 176.056 176.117 0.039 0.000 1.021 53 I CA -0.394 60.907 61.300 0.003 0.000 1.224 53 I CB 1.453 39.432 38.000 -0.035 0.000 1.376 53 I HN 0.676 nan 8.210 nan 0.000 0.470 54 Q N 6.791 126.638 119.800 0.078 0.000 2.458 54 Q HA 0.673 5.002 4.340 -0.018 0.000 0.282 54 Q C -2.893 173.205 176.000 0.165 0.000 1.106 54 Q CA -2.422 53.440 55.803 0.098 0.000 0.814 54 Q CB 1.783 30.531 28.738 0.016 0.000 1.425 54 Q HN 0.177 nan 8.270 nan 0.000 0.437 55 P HA -0.005 nan 4.420 nan 0.000 0.269 55 P C -1.087 176.221 177.300 0.013 0.000 1.215 55 P CA -0.133 62.971 63.100 0.006 0.000 0.780 55 P CB 0.236 31.925 31.700 -0.018 0.000 0.898 56 F N 3.543 123.430 119.950 -0.105 0.000 2.571 56 F HA 0.058 4.578 4.527 -0.010 0.000 0.384 56 F C 0.794 176.564 175.800 -0.049 0.000 1.058 56 F CA 1.063 59.023 58.000 -0.068 0.000 1.200 56 F CB -0.012 38.971 39.000 -0.028 0.000 1.077 56 F HN 0.267 nan 8.300 nan 0.000 0.558 57 Q N 4.038 123.525 119.800 -0.521 0.000 2.565 57 Q HA 0.432 4.762 4.340 -0.018 0.000 0.294 57 Q C -1.424 174.272 176.000 -0.506 0.000 1.005 57 Q CA -1.393 54.202 55.803 -0.346 0.000 0.771 57 Q CB 1.130 29.749 28.738 -0.199 0.000 1.486 57 Q HN 0.440 nan 8.270 nan 0.000 0.422 58 N N 0.588 119.096 118.700 -0.319 0.000 2.482 58 N HA 0.322 5.051 4.740 -0.018 0.000 0.260 58 N C -0.445 174.877 175.510 -0.314 0.000 1.236 58 N CA -0.039 52.825 53.050 -0.311 0.000 0.938 58 N CB 0.571 38.946 38.487 -0.187 0.000 1.128 58 N HN 0.442 nan 8.380 nan 0.000 0.448 59 L N 0.704 121.726 121.223 -0.334 0.000 2.375 59 L HA 0.308 4.637 4.340 -0.018 0.000 0.271 59 L C 0.477 177.233 176.870 -0.189 0.000 1.107 59 L CA -0.284 54.371 54.840 -0.308 0.000 0.806 59 L CB 0.785 42.614 42.059 -0.383 0.000 1.146 59 L HN 0.327 nan 8.230 nan 0.000 0.447 60 T N 3.849 118.316 114.554 -0.144 0.000 2.874 60 T HA 0.516 4.856 4.350 -0.018 0.000 0.321 60 T C -0.463 174.203 174.700 -0.057 0.000 1.075 60 T CA -0.393 61.653 62.100 -0.091 0.000 0.966 60 T CB 0.574 69.398 68.868 -0.074 0.000 1.001 60 T HN 0.072 nan 8.240 nan 0.000 0.476 61 L N 3.109 124.306 121.223 -0.042 0.000 2.346 61 L HA 0.398 4.728 4.340 -0.018 0.000 0.276 61 L C 0.380 177.274 176.870 0.041 0.000 1.006 61 L CA -0.918 53.926 54.840 0.008 0.000 0.817 61 L CB 1.223 43.283 42.059 0.003 0.000 1.272 61 L HN 0.615 nan 8.230 nan 0.000 0.421 62 H N 4.716 123.780 119.070 -0.008 0.000 2.848 62 H HA 0.086 4.631 4.556 -0.018 0.000 0.341 62 H C -1.751 173.589 175.328 0.020 0.000 1.060 62 H CA -0.986 55.061 56.048 -0.001 0.000 1.444 62 H CB 1.427 31.187 29.762 -0.003 0.000 1.446 62 H HN 0.400 nan 8.280 nan 0.000 0.583 63 P HA -0.102 nan 4.420 nan 0.000 0.220 63 P C 0.500 177.967 177.300 0.278 0.000 1.144 63 P CA 1.676 64.804 63.100 0.046 0.000 0.800 63 P CB 0.212 31.872 31.700 -0.066 0.000 0.772 64 A N -1.336 121.711 122.820 0.378 0.000 2.345 64 A HA 0.147 4.456 4.320 -0.018 0.000 0.225 64 A C 1.030 178.623 177.584 0.016 0.000 1.243 64 A CA -0.043 52.056 52.037 0.102 0.000 0.875 64 A CB -0.776 18.268 19.000 0.073 0.000 0.929 64 A HN 0.123 nan 8.150 nan 0.000 0.502 65 S N 1.099 116.904 115.700 0.176 0.000 2.596 65 S HA 0.064 4.523 4.470 -0.018 0.000 0.298 65 S C 1.626 176.304 174.600 0.128 0.000 1.255 65 S CA 0.402 58.673 58.200 0.119 0.000 1.083 65 S CB 0.192 63.468 63.200 0.126 0.000 0.837 65 S HN 0.818 nan 8.310 nan 0.000 0.499 66 S N 3.740 119.487 115.700 0.078 0.000 2.465 66 S HA -0.148 4.311 4.470 -0.018 0.000 0.241 66 S C 1.935 176.602 174.600 0.112 0.000 1.000 66 S CA 1.134 59.395 58.200 0.102 0.000 0.964 66 S CB -0.750 62.549 63.200 0.166 0.000 0.763 66 S HN 0.964 nan 8.310 nan 0.000 0.512 67 S N 1.856 117.621 115.700 0.107 0.000 2.423 67 S HA 0.122 4.581 4.470 -0.018 0.000 0.231 67 S C 1.649 176.288 174.600 0.066 0.000 1.014 67 S CA 0.729 58.987 58.200 0.097 0.000 0.965 67 S CB -0.638 62.624 63.200 0.104 0.000 0.785 67 S HN 0.567 nan 8.310 nan 0.000 0.495 68 L N -0.289 120.965 121.223 0.053 0.000 2.513 68 L HA 0.267 4.597 4.340 -0.018 0.000 0.222 68 L C 2.518 179.259 176.870 -0.214 0.000 1.096 68 L CA 0.482 55.289 54.840 -0.055 0.000 0.857 68 L CB -0.255 41.757 42.059 -0.078 0.000 1.026 68 L HN 0.391 nan 8.230 nan 0.000 0.469 69 H N -1.733 117.187 119.070 -0.251 0.000 2.460 69 H HA 0.116 4.661 4.556 -0.017 0.000 0.297 69 H C 0.638 175.637 175.328 -0.548 0.000 1.023 69 H CA 0.830 56.570 56.048 -0.514 0.000 1.321 69 H CB 0.731 29.938 29.762 -0.925 0.000 1.455 69 H HN 0.199 nan 8.280 nan 0.000 0.539 70 Y N 0.436 120.842 120.300 0.176 0.000 2.696 70 Y HA 0.245 4.785 4.550 -0.018 0.000 0.260 70 Y C 0.962 176.914 175.900 0.086 0.000 1.165 70 Y CA -0.699 57.467 58.100 0.110 0.000 1.189 70 Y CB 0.528 39.041 38.460 0.088 0.000 1.180 70 Y HN -0.041 nan 8.280 nan 0.000 0.538 71 S N 0.824 116.613 115.700 0.149 0.000 3.559 71 S HA -0.219 4.240 4.470 -0.018 0.000 0.369 71 S C -0.037 174.639 174.600 0.126 0.000 0.987 71 S CA 0.082 58.357 58.200 0.125 0.000 1.187 71 S CB -1.432 61.843 63.200 0.124 0.000 0.914 71 S HN 0.483 nan 8.310 nan 0.000 0.480 72 L N 2.420 123.720 121.223 0.128 0.000 2.384 72 L HA 0.317 4.646 4.340 -0.018 0.000 0.258 72 L C 0.568 177.494 176.870 0.094 0.000 1.266 72 L CA 0.223 55.125 54.840 0.103 0.000 1.162 72 L CB -0.230 41.895 42.059 0.110 0.000 1.375 72 L HN 0.557 nan 8.230 nan 0.000 0.420 73 Q N 3.137 122.994 119.800 0.096 0.000 2.391 73 Q HA 0.775 5.104 4.340 -0.018 0.000 0.279 73 Q C -1.417 174.660 176.000 0.128 0.000 1.028 73 Q CA -1.142 54.726 55.803 0.108 0.000 0.836 73 Q CB 2.496 31.308 28.738 0.124 0.000 1.414 73 Q HN 0.275 nan 8.270 nan 0.000 0.397 74 L N -1.194 120.104 121.223 0.126 0.000 2.568 74 L HA 0.931 5.260 4.340 -0.018 0.000 0.257 74 L C -1.262 175.711 176.870 0.171 0.000 1.024 74 L CA -0.927 53.990 54.840 0.130 0.000 0.854 74 L CB 1.784 43.863 42.059 0.034 0.000 1.460 74 L HN 0.787 nan 8.230 nan 0.000 0.409 75 F N -2.124 117.799 119.950 -0.045 0.000 2.715 75 F HA 0.958 5.474 4.527 -0.018 0.000 0.318 75 F C -0.901 174.857 175.800 -0.071 0.000 1.141 75 F CA -0.581 57.361 58.000 -0.096 0.000 0.950 75 F CB 1.447 40.383 39.000 -0.107 0.000 1.374 75 F HN 0.585 nan 8.300 nan 0.000 0.477 76 E N -0.314 119.890 120.200 0.008 0.000 2.433 76 E HA 0.699 5.038 4.350 -0.018 0.000 0.273 76 E C -1.349 175.265 176.600 0.023 0.000 0.950 76 E CA -0.967 55.378 56.400 -0.092 0.000 0.796 76 E CB 2.157 31.790 29.700 -0.113 0.000 1.330 76 E HN 1.086 nan 8.360 nan 0.000 0.455 77 G N 1.184 109.954 108.800 -0.050 0.000 2.711 77 G HA2 0.597 4.546 3.960 -0.018 0.000 0.288 77 G HA3 0.597 4.546 3.960 -0.018 0.000 0.288 77 G C -0.649 174.152 174.900 -0.165 0.000 1.451 77 G CA -0.558 44.448 45.100 -0.157 0.000 1.186 77 G HN 0.293 nan 8.290 nan 0.000 0.560 78 M N 0.448 119.834 119.600 -0.357 0.000 2.569 78 M HA 0.710 5.179 4.480 -0.018 0.000 0.279 78 M C -1.507 174.670 176.300 -0.205 0.000 1.253 78 M CA -1.101 54.103 55.300 -0.159 0.000 0.867 78 M CB 2.554 35.079 32.600 -0.125 0.000 1.727 78 M HN 0.194 nan 8.290 nan 0.000 0.467 79 K N 0.957 121.306 120.400 -0.083 0.000 2.207 79 K HA 0.846 5.156 4.320 -0.018 0.000 0.255 79 K C -1.200 175.187 176.600 -0.355 0.000 0.941 79 K CA -0.702 55.417 56.287 -0.280 0.000 0.825 79 K CB 2.507 34.724 32.500 -0.471 0.000 1.119 79 K HN 0.818 nan 8.250 nan 0.000 0.430 80 A N 3.077 125.639 122.820 -0.430 0.000 2.304 80 A HA 0.679 4.988 4.320 -0.018 0.000 0.323 80 A C -1.225 176.095 177.584 -0.440 0.000 1.195 80 A CA -0.549 51.343 52.037 -0.242 0.000 0.826 80 A CB 0.119 19.059 19.000 -0.099 0.000 1.184 80 A HN 0.564 nan 8.150 nan 0.000 0.496 81 F N 1.157 121.069 119.950 -0.063 0.000 2.495 81 F HA 0.527 5.044 4.527 -0.017 0.000 0.327 81 F C 0.472 176.240 175.800 -0.053 0.000 1.103 81 F CA -0.502 57.399 58.000 -0.166 0.000 0.949 81 F CB 2.256 40.955 39.000 -0.501 0.000 1.142 81 F HN 0.530 nan 8.300 nan 0.000 0.457 82 K N 1.832 122.366 120.400 0.223 0.000 2.265 82 K HA 0.625 4.935 4.320 -0.018 0.000 0.267 82 K C 0.149 176.943 176.600 0.322 0.000 0.994 82 K CA -0.421 55.998 56.287 0.219 0.000 0.860 82 K CB 1.087 33.691 32.500 0.173 0.000 1.099 82 K HN 0.868 nan 8.250 nan 0.000 0.448 83 G N 2.471 111.421 108.800 0.250 0.000 2.588 83 G HA2 0.073 4.022 3.960 -0.018 0.000 0.281 83 G HA3 0.073 4.022 3.960 -0.018 0.000 0.281 83 G C 0.225 175.228 174.900 0.171 0.000 1.236 83 G CA -0.447 44.807 45.100 0.256 0.000 0.969 83 G HN 0.696 nan 8.290 nan 0.000 0.504 84 K N -0.609 119.869 120.400 0.130 0.000 2.209 84 K HA -0.059 4.251 4.320 -0.018 0.000 0.204 84 K C 1.604 178.245 176.600 0.067 0.000 1.048 84 K CA 1.646 57.981 56.287 0.081 0.000 0.940 84 K CB 0.043 32.577 32.500 0.055 0.000 0.729 84 K HN 0.661 nan 8.250 nan 0.000 0.451 85 D N -0.400 120.043 120.400 0.071 0.000 2.325 85 D HA -0.049 4.580 4.640 -0.018 0.000 0.234 85 D C -0.041 176.293 176.300 0.057 0.000 1.122 85 D CA -0.027 54.006 54.000 0.056 0.000 0.850 85 D CB 0.286 41.118 40.800 0.052 0.000 0.921 85 D HN -0.050 nan 8.370 nan 0.000 0.513 86 Q N -1.642 118.199 119.800 0.068 0.000 2.305 86 Q HA -0.278 4.051 4.340 -0.018 0.000 0.203 86 Q C -0.105 175.936 176.000 0.069 0.000 0.663 86 Q CA 1.209 57.052 55.803 0.066 0.000 1.389 86 Q CB -1.717 27.050 28.738 0.048 0.000 1.566 86 Q HN 0.629 nan 8.270 nan 0.000 0.755 87 Q N 0.895 120.738 119.800 0.073 0.000 2.296 87 Q HA 0.406 4.735 4.340 -0.018 0.000 0.262 87 Q C -0.721 175.330 176.000 0.084 0.000 0.981 87 Q CA -0.034 55.808 55.803 0.065 0.000 0.905 87 Q CB 1.078 29.850 28.738 0.058 0.000 1.186 87 Q HN 0.089 nan 8.270 nan 0.000 0.399 88 V N 6.010 125.966 119.914 0.070 0.000 2.465 88 V HA 0.542 4.651 4.120 -0.018 0.000 0.279 88 V C -0.005 176.135 176.094 0.077 0.000 1.045 88 V CA -0.408 61.940 62.300 0.081 0.000 0.938 88 V CB 1.222 33.084 31.823 0.065 0.000 0.986 88 V HN 0.777 nan 8.190 nan 0.000 0.467 89 R N 4.113 124.687 120.500 0.123 0.000 2.621 89 R HA 0.636 4.965 4.340 -0.018 0.000 0.284 89 R C -1.457 174.980 176.300 0.227 0.000 0.998 89 R CA -0.792 55.400 56.100 0.152 0.000 0.895 89 R CB 2.211 32.611 30.300 0.167 0.000 1.195 89 R HN 0.548 nan 8.270 nan 0.000 0.450 90 L N 2.476 123.835 121.223 0.226 0.000 2.334 90 L HA 0.423 4.752 4.340 -0.018 0.000 0.277 90 L C -0.502 176.516 176.870 0.247 0.000 1.075 90 L CA -0.639 54.322 54.840 0.202 0.000 0.804 90 L CB 0.760 42.882 42.059 0.104 0.000 1.174 90 L HN 0.480 nan 8.230 nan 0.000 0.438 91 F N 3.748 123.772 119.950 0.123 0.000 2.404 91 F HA 0.315 4.835 4.527 -0.013 0.000 0.358 91 F C 0.693 176.464 175.800 -0.049 0.000 1.120 91 F CA -0.771 57.287 58.000 0.095 0.000 1.144 91 F CB 0.033 39.146 39.000 0.189 0.000 1.133 91 F HN 0.434 nan 8.300 nan 0.000 0.495 92 R N 5.023 125.179 120.500 -0.573 0.000 3.034 92 R HA -0.177 4.153 4.340 -0.018 0.000 0.237 92 R C -1.999 174.047 176.300 -0.424 0.000 0.861 92 R CA 0.560 56.374 56.100 -0.476 0.000 0.588 92 R CB -1.388 28.440 30.300 -0.787 0.000 1.035 92 R HN 0.539 nan 8.270 nan 0.000 0.488 93 P HA -0.189 nan 4.420 nan 0.000 0.225 93 P C 1.046 178.034 177.300 -0.521 0.000 1.148 93 P CA 1.032 63.763 63.100 -0.615 0.000 0.779 93 P CB -0.108 31.113 31.700 -0.798 0.000 0.780 94 W N 0.147 121.308 121.300 -0.233 0.000 2.363 94 W HA -0.031 4.621 4.660 -0.014 0.000 0.296 94 W C 2.221 178.648 176.519 -0.154 0.000 1.212 94 W CA 0.455 57.687 57.345 -0.188 0.000 1.260 94 W CB -1.271 28.095 29.460 -0.155 0.000 1.131 94 W HN -0.022 nan 8.180 nan 0.000 0.530 95 L N 0.392 121.645 121.223 0.049 0.000 2.141 95 L HA -0.181 4.148 4.340 -0.018 0.000 0.209 95 L C 2.227 179.061 176.870 -0.061 0.000 1.094 95 L CA 0.997 55.821 54.840 -0.027 0.000 0.763 95 L CB -0.812 41.195 42.059 -0.086 0.000 0.908 95 L HN -0.002 nan 8.230 nan 0.000 0.437 96 N N -0.251 118.391 118.700 -0.095 0.000 2.216 96 N HA -0.113 4.617 4.740 -0.018 0.000 0.183 96 N C 1.855 177.330 175.510 -0.059 0.000 1.017 96 N CA 1.163 54.157 53.050 -0.094 0.000 0.861 96 N CB -0.004 38.406 38.487 -0.128 0.000 0.986 96 N HN 0.280 nan 8.380 nan 0.000 0.428 97 M N 1.086 120.653 119.600 -0.054 0.000 2.175 97 M HA -0.073 4.396 4.480 -0.018 0.000 0.264 97 M C 1.147 177.461 176.300 0.025 0.000 1.063 97 M CA 1.148 56.459 55.300 0.019 0.000 1.119 97 M CB -0.922 31.678 32.600 -0.000 0.000 1.377 97 M HN -0.012 nan 8.290 nan 0.000 0.415 98 D N -0.118 120.277 120.400 -0.008 0.000 2.097 98 D HA -0.131 4.498 4.640 -0.018 0.000 0.197 98 D C 2.135 178.416 176.300 -0.031 0.000 0.984 98 D CA 1.083 55.065 54.000 -0.030 0.000 0.826 98 D CB -0.264 40.520 40.800 -0.026 0.000 0.973 98 D HN 0.310 nan 8.370 nan 0.000 0.460 99 R N -0.072 120.411 120.500 -0.029 0.000 2.092 99 R HA -0.007 4.322 4.340 -0.018 0.000 0.231 99 R C 2.299 178.604 176.300 0.008 0.000 1.119 99 R CA 0.754 56.838 56.100 -0.026 0.000 0.970 99 R CB -0.161 30.102 30.300 -0.061 0.000 0.864 99 R HN 0.130 nan 8.270 nan 0.000 0.440 100 M N 0.099 119.716 119.600 0.029 0.000 2.117 100 M HA -0.163 4.306 4.480 -0.018 0.000 0.262 100 M C 1.882 178.265 176.300 0.139 0.000 1.065 100 M CA 1.375 56.738 55.300 0.104 0.000 1.114 100 M CB 0.011 32.726 32.600 0.191 0.000 1.361 100 M HN 0.260 nan 8.290 nan 0.000 0.408 101 L N 0.317 121.548 121.223 0.015 0.000 2.093 101 L HA -0.133 4.196 4.340 -0.018 0.000 0.208 101 L C 2.330 179.129 176.870 -0.119 0.000 1.085 101 L CA 1.737 56.438 54.840 -0.231 0.000 0.755 101 L CB -0.497 41.300 42.059 -0.438 0.000 0.904 101 L HN 0.214 nan 8.230 nan 0.000 0.435 102 R N -1.381 119.102 120.500 -0.030 0.000 2.092 102 R HA -0.089 4.241 4.340 -0.018 0.000 0.231 102 R C 2.267 178.590 176.300 0.038 0.000 1.119 102 R CA 1.422 57.555 56.100 0.054 0.000 0.970 102 R CB -0.413 29.981 30.300 0.157 0.000 0.864 102 R HN 0.351 nan 8.270 nan 0.000 0.440 103 S N 0.745 116.488 115.700 0.071 0.000 2.383 103 S HA -0.113 4.346 4.470 -0.018 0.000 0.227 103 S C 2.051 176.584 174.600 -0.113 0.000 1.026 103 S CA 1.175 59.361 58.200 -0.023 0.000 0.981 103 S CB -0.094 63.128 63.200 0.036 0.000 0.818 103 S HN 0.462 nan 8.310 nan 0.000 0.472 104 A N 1.505 124.303 122.820 -0.037 0.000 1.902 104 A HA -0.054 4.255 4.320 -0.018 0.000 0.217 104 A C 2.133 179.653 177.584 -0.107 0.000 1.181 104 A CA 1.460 53.481 52.037 -0.025 0.000 0.623 104 A CB -0.600 18.449 19.000 0.081 0.000 0.818 104 A HN 0.475 nan 8.150 nan 0.000 0.443 105 M N -1.624 117.893 119.600 -0.138 0.000 2.229 105 M HA -0.107 4.362 4.480 -0.018 0.000 0.264 105 M C 2.273 178.457 176.300 -0.194 0.000 1.063 105 M CA 1.632 56.841 55.300 -0.150 0.000 1.114 105 M CB -0.152 32.370 32.600 -0.129 0.000 1.387 105 M HN 0.345 nan 8.290 nan 0.000 0.420 106 R N 0.959 121.269 120.500 -0.317 0.000 2.115 106 R HA 0.018 4.348 4.340 -0.018 0.000 0.230 106 R C 1.266 177.407 176.300 -0.265 0.000 1.111 106 R CA 1.294 57.138 56.100 -0.428 0.000 0.976 106 R CB -0.353 29.356 30.300 -0.985 0.000 0.870 106 R HN 0.364 nan 8.270 nan 0.000 0.445 107 L N -0.744 120.359 121.223 -0.199 0.000 2.700 107 L HA 0.130 4.459 4.340 -0.018 0.000 0.234 107 L C 0.033 176.853 176.870 -0.083 0.000 1.156 107 L CA -0.268 54.505 54.840 -0.112 0.000 0.946 107 L CB 0.125 42.141 42.059 -0.072 0.000 1.216 107 L HN 0.237 nan 8.230 nan 0.000 0.493 108 C N 0.630 119.868 119.300 -0.103 0.000 4.356 108 C HA -0.191 4.259 4.460 -0.018 0.000 0.296 108 C C 0.898 175.815 174.990 -0.122 0.000 1.424 108 C CA -0.018 58.944 59.018 -0.094 0.000 2.000 108 C CB -3.153 24.551 27.740 -0.060 0.000 1.262 108 C HN 0.360 nan 8.230 nan 0.000 0.789 109 L N 2.019 123.159 121.223 -0.138 0.000 2.379 109 L HA 0.479 4.808 4.340 -0.018 0.000 0.269 109 L C -1.326 175.365 176.870 -0.298 0.000 1.084 109 L CA -1.651 53.074 54.840 -0.193 0.000 0.802 109 L CB 0.712 42.722 42.059 -0.081 0.000 1.175 109 L HN 0.015 nan 8.230 nan 0.000 0.448 110 P HA 0.002 nan 4.420 nan 0.000 0.266 110 P C -0.695 176.572 177.300 -0.056 0.000 1.195 110 P CA -0.251 62.433 63.100 -0.693 0.000 0.768 110 P CB 0.659 31.260 31.700 -1.831 0.000 0.838 111 S N 2.875 118.557 115.700 -0.029 0.000 2.592 111 S HA 0.642 5.101 4.470 -0.018 0.000 0.271 111 S C -0.044 174.734 174.600 0.296 0.000 1.326 111 S CA -0.374 57.820 58.200 -0.010 0.000 1.024 111 S CB -0.070 63.080 63.200 -0.084 0.000 0.921 111 S HN 0.487 nan 8.310 nan 0.000 0.527 112 F N -1.678 118.314 119.950 0.070 0.000 2.685 112 F HA 0.589 5.105 4.527 -0.018 0.000 0.315 112 F C -0.867 174.784 175.800 -0.249 0.000 1.126 112 F CA -1.405 56.495 58.000 -0.166 0.000 0.950 112 F CB 0.874 39.669 39.000 -0.341 0.000 1.360 112 F HN 0.512 nan 8.300 nan 0.000 0.469 113 D N 1.600 121.874 120.400 -0.210 0.000 2.316 113 D HA 0.173 4.802 4.640 -0.018 0.000 0.245 113 D C 0.428 176.689 176.300 -0.065 0.000 1.171 113 D CA -0.083 53.806 54.000 -0.185 0.000 0.856 113 D CB 1.501 42.178 40.800 -0.205 0.000 1.090 113 D HN 0.697 nan 8.370 nan 0.000 0.476 114 K N 2.719 123.093 120.400 -0.043 0.000 2.103 114 K HA -0.119 4.190 4.320 -0.018 0.000 0.207 114 K C 1.826 178.437 176.600 0.019 0.000 1.048 114 K CA 1.023 57.346 56.287 0.060 0.000 0.930 114 K CB 0.227 32.722 32.500 -0.008 0.000 0.716 114 K HN 0.499 nan 8.250 nan 0.000 0.444 115 L N 0.651 121.866 121.223 -0.013 0.000 2.341 115 L HA -0.070 4.259 4.340 -0.018 0.000 0.214 115 L C 2.187 179.039 176.870 -0.030 0.000 1.115 115 L CA 0.563 55.401 54.840 -0.004 0.000 0.820 115 L CB -0.132 41.948 42.059 0.036 0.000 0.944 115 L HN 0.108 nan 8.230 nan 0.000 0.452 116 E N 0.160 120.304 120.200 -0.093 0.000 2.112 116 E HA -0.160 4.180 4.350 -0.018 0.000 0.190 116 E C 2.104 178.662 176.600 -0.070 0.000 0.979 116 E CA 0.859 57.182 56.400 -0.127 0.000 0.814 116 E CB -0.068 29.451 29.700 -0.301 0.000 0.762 116 E HN 0.266 nan 8.360 nan 0.000 0.460 117 L N 0.992 122.160 121.223 -0.091 0.000 2.093 117 L HA -0.093 4.236 4.340 -0.018 0.000 0.208 117 L C 2.204 179.061 176.870 -0.021 0.000 1.085 117 L CA 1.078 55.938 54.840 0.033 0.000 0.755 117 L CB -0.565 41.466 42.059 -0.046 0.000 0.904 117 L HN 0.076 nan 8.230 nan 0.000 0.435 118 L N -0.270 120.908 121.223 -0.075 0.000 2.046 118 L HA -0.168 4.162 4.340 -0.018 0.000 0.208 118 L C 2.445 179.285 176.870 -0.050 0.000 1.077 118 L CA 1.980 56.718 54.840 -0.170 0.000 0.747 118 L CB -0.831 41.022 42.059 -0.344 0.000 0.896 118 L HN 0.435 nan 8.230 nan 0.000 0.432 119 E N -1.041 119.178 120.200 0.032 0.000 2.106 119 E HA -0.171 4.168 4.350 -0.018 0.000 0.192 119 E C 2.220 178.870 176.600 0.082 0.000 0.984 119 E CA 1.655 58.121 56.400 0.111 0.000 0.806 119 E CB -0.597 29.165 29.700 0.102 0.000 0.750 119 E HN 0.589 nan 8.360 nan 0.000 0.458 120 C N -0.012 119.326 119.300 0.063 0.000 2.440 120 C HA 0.027 4.476 4.460 -0.018 0.000 0.278 120 C C 2.595 177.597 174.990 0.020 0.000 1.295 120 C CA 0.441 59.489 59.018 0.050 0.000 1.738 120 C CB -0.920 26.865 27.740 0.076 0.000 1.987 120 C HN 0.461 nan 8.230 nan 0.000 0.492 121 I N 0.307 120.880 120.570 0.005 0.000 2.315 121 I HA -0.165 3.994 4.170 -0.018 0.000 0.248 121 I C 2.884 179.019 176.117 0.030 0.000 1.117 121 I CA 1.201 62.493 61.300 -0.013 0.000 1.404 121 I CB -0.561 37.399 38.000 -0.066 0.000 1.071 121 I HN 0.321 nan 8.210 nan 0.000 0.419 122 R N 0.907 121.460 120.500 0.089 0.000 2.081 122 R HA -0.142 4.187 4.340 -0.018 0.000 0.235 122 R C 2.444 178.787 176.300 0.072 0.000 1.131 122 R CA 1.206 57.392 56.100 0.143 0.000 0.960 122 R CB -0.025 30.433 30.300 0.264 0.000 0.856 122 R HN 0.195 nan 8.270 nan 0.000 0.436 123 R N 0.600 121.133 120.500 0.054 0.000 2.092 123 R HA -0.126 4.204 4.340 -0.018 0.000 0.231 123 R C 2.226 178.532 176.300 0.009 0.000 1.119 123 R CA 0.761 56.877 56.100 0.026 0.000 0.970 123 R CB -0.784 29.529 30.300 0.022 0.000 0.864 123 R HN 0.247 nan 8.270 nan 0.000 0.440 124 L N 0.983 122.212 121.223 0.011 0.000 2.027 124 L HA -0.051 4.278 4.340 -0.018 0.000 0.206 124 L C 2.107 178.991 176.870 0.024 0.000 1.074 124 L CA 1.544 56.389 54.840 0.008 0.000 0.745 124 L CB -0.367 41.699 42.059 0.011 0.000 0.898 124 L HN 0.027 nan 8.230 nan 0.000 0.433 125 I N -0.620 119.968 120.570 0.030 0.000 2.394 125 I HA -0.248 3.911 4.170 -0.018 0.000 0.251 125 I C 2.462 178.611 176.117 0.054 0.000 1.136 125 I CA 1.315 62.640 61.300 0.042 0.000 1.425 125 I CB -0.399 37.624 38.000 0.037 0.000 1.079 125 I HN 0.428 nan 8.210 nan 0.000 0.425 126 E N 0.968 121.192 120.200 0.039 0.000 2.110 126 E HA -0.176 4.163 4.350 -0.018 0.000 0.193 126 E C 2.301 178.922 176.600 0.035 0.000 0.988 126 E CA 1.203 57.623 56.400 0.033 0.000 0.804 126 E CB 0.217 29.927 29.700 0.017 0.000 0.745 126 E HN 0.279 nan 8.360 nan 0.000 0.458 127 V N 1.342 121.265 119.914 0.015 0.000 2.358 127 V HA -0.169 3.940 4.120 -0.018 0.000 0.246 127 V C 0.998 177.150 176.094 0.097 0.000 1.047 127 V CA 1.771 64.063 62.300 -0.014 0.000 1.035 127 V CB -0.162 31.566 31.823 -0.158 0.000 0.658 127 V HN 0.202 nan 8.190 nan 0.000 0.452 128 D N -0.122 120.368 120.400 0.150 0.000 2.587 128 D HA 0.208 4.837 4.640 -0.018 0.000 0.233 128 D C 1.748 178.222 176.300 0.290 0.000 1.213 128 D CA 0.558 54.734 54.000 0.292 0.000 0.827 128 D CB 0.443 41.346 40.800 0.172 0.000 1.006 128 D HN 0.455 nan 8.370 nan 0.000 0.490 129 K N 0.436 120.948 120.400 0.185 0.000 2.103 129 K HA -0.173 4.136 4.320 -0.018 0.000 0.207 129 K C 1.473 178.158 176.600 0.142 0.000 1.048 129 K CA 1.317 57.687 56.287 0.138 0.000 0.930 129 K CB -0.529 32.023 32.500 0.087 0.000 0.716 129 K HN 0.040 nan 8.250 nan 0.000 0.444 130 D N -1.460 119.023 120.400 0.137 0.000 2.348 130 D HA -0.047 4.582 4.640 -0.018 0.000 0.216 130 D C 1.292 177.588 176.300 -0.006 0.000 0.970 130 D CA 0.391 54.411 54.000 0.034 0.000 0.889 130 D CB -0.204 40.570 40.800 -0.043 0.000 0.912 130 D HN 0.752 nan 8.370 nan 0.000 0.524 131 W N 0.542 121.855 121.300 0.022 0.000 2.863 131 W HA 0.084 4.724 4.660 -0.034 0.000 0.258 131 W C 0.418 176.936 176.519 -0.002 0.000 1.298 131 W CA 0.023 57.373 57.345 0.008 0.000 1.451 131 W CB 0.196 29.663 29.460 0.011 0.000 1.107 131 W HN -0.320 nan 8.180 nan 0.000 0.641 132 V N 4.801 124.845 119.914 0.216 0.000 2.415 132 V HA 0.073 4.182 4.120 -0.018 0.000 0.267 132 V C -1.371 174.785 176.094 0.102 0.000 1.042 132 V CA -1.607 60.770 62.300 0.129 0.000 1.000 132 V CB -0.391 31.490 31.823 0.098 0.000 1.015 132 V HN -0.218 nan 8.190 nan 0.000 0.478 133 P HA 0.270 nan 4.420 nan 0.000 0.276 133 P C -0.507 176.869 177.300 0.127 0.000 1.252 133 P CA -0.280 62.872 63.100 0.087 0.000 0.802 133 P CB 1.165 32.911 31.700 0.076 0.000 1.035 134 D N -1.512 118.956 120.400 0.114 0.000 2.500 134 D HA 0.233 4.862 4.640 -0.018 0.000 0.217 134 D C 0.672 177.036 176.300 0.106 0.000 1.159 134 D CA -0.335 53.752 54.000 0.145 0.000 0.828 134 D CB -0.393 40.474 40.800 0.111 0.000 1.039 134 D HN 0.341 nan 8.370 nan 0.000 0.512 135 A N 0.710 123.579 122.820 0.081 0.000 2.386 135 A HA 0.590 4.899 4.320 -0.018 0.000 0.246 135 A C 0.750 178.347 177.584 0.021 0.000 1.089 135 A CA -0.057 52.004 52.037 0.039 0.000 0.790 135 A CB 0.008 19.030 19.000 0.037 0.000 1.042 135 A HN 0.400 nan 8.150 nan 0.000 0.497 136 A N -0.102 122.701 122.820 -0.029 0.000 2.545 136 A HA 0.466 4.775 4.320 -0.018 0.000 0.253 136 A C 1.605 179.204 177.584 0.026 0.000 1.074 136 A CA 0.793 52.785 52.037 -0.076 0.000 0.760 136 A CB -1.196 17.768 19.000 -0.059 0.000 1.005 136 A HN 2.740 nan 8.150 nan 0.000 0.506 137 G N 2.207 111.044 108.800 0.061 0.000 2.184 137 G HA2 -0.216 3.733 3.960 -0.018 0.000 0.264 137 G HA3 -0.216 3.733 3.960 -0.018 0.000 0.264 137 G C 0.589 175.667 174.900 0.298 0.000 0.975 137 G CA 1.318 46.559 45.100 0.235 0.000 0.642 137 G HN 2.097 nan 8.290 nan 0.000 0.536 138 T N -1.529 113.195 114.554 0.283 0.000 2.927 138 T HA 0.854 5.193 4.350 -0.018 0.000 0.281 138 T C 0.242 175.093 174.700 0.251 0.000 0.998 138 T CA 0.748 62.980 62.100 0.221 0.000 1.019 138 T CB 2.317 71.271 68.868 0.143 0.000 1.061 138 T HN 1.865 nan 8.240 nan 0.000 0.518 139 S N 0.635 116.385 115.700 0.084 0.000 2.683 139 S HA 0.581 5.040 4.470 -0.018 0.000 0.269 139 S C -1.811 172.735 174.600 -0.091 0.000 1.165 139 S CA -1.120 57.020 58.200 -0.099 0.000 0.840 139 S CB 0.972 63.901 63.200 -0.452 0.000 1.169 139 S HN 0.986 nan 8.310 nan 0.000 0.490 140 L N 1.731 122.857 121.223 -0.162 0.000 2.298 140 L HA 0.637 4.967 4.340 -0.018 0.000 0.284 140 L C -1.349 175.467 176.870 -0.090 0.000 1.013 140 L CA -0.525 54.266 54.840 -0.083 0.000 0.824 140 L CB 1.143 43.174 42.059 -0.048 0.000 1.221 140 L HN 0.802 nan 8.230 nan 0.000 0.418 141 Y N 4.833 125.021 120.300 -0.187 0.000 2.336 141 Y HA 0.529 5.082 4.550 0.006 0.000 0.335 141 Y C -0.596 175.237 175.900 -0.112 0.000 1.046 141 Y CA -0.234 57.766 58.100 -0.165 0.000 1.198 141 Y CB 1.057 39.362 38.460 -0.258 0.000 1.182 141 Y HN 0.377 nan 8.280 nan 0.000 0.502 142 V N 7.643 127.248 119.914 -0.515 0.000 2.370 142 V HA 0.415 4.524 4.120 -0.018 0.000 0.283 142 V C -0.501 175.284 176.094 -0.514 0.000 1.023 142 V CA -0.851 61.229 62.300 -0.366 0.000 0.857 142 V CB 1.236 32.904 31.823 -0.258 0.000 0.985 142 V HN 0.590 nan 8.190 nan 0.000 0.443 143 R N 6.863 127.217 120.500 -0.244 0.000 2.402 143 R HA 0.504 4.833 4.340 -0.018 0.000 0.290 143 R C -3.061 173.165 176.300 -0.124 0.000 1.321 143 R CA -2.112 53.903 56.100 -0.142 0.000 1.283 143 R CB 1.107 31.449 30.300 0.069 0.000 1.111 143 R HN 0.384 nan 8.270 nan 0.000 0.578 144 P HA 0.234 nan 4.420 nan 0.000 0.279 144 P C -1.110 176.044 177.300 -0.242 0.000 1.239 144 P CA -0.406 62.568 63.100 -0.210 0.000 0.789 144 P CB 1.503 33.094 31.700 -0.183 0.000 0.933 145 V N 3.603 123.247 119.914 -0.450 0.000 2.888 145 V HA 0.479 4.588 4.120 -0.018 0.000 0.309 145 V C -0.869 174.979 176.094 -0.410 0.000 1.114 145 V CA -0.644 61.360 62.300 -0.493 0.000 0.940 145 V CB 2.208 33.423 31.823 -1.014 0.000 1.021 145 V HN 0.303 nan 8.190 nan 0.000 0.426 146 L N 6.300 127.423 121.223 -0.167 0.000 2.406 146 L HA 0.806 5.135 4.340 -0.018 0.000 0.272 146 L C -0.725 176.163 176.870 0.030 0.000 0.980 146 L CA -0.126 54.694 54.840 -0.033 0.000 0.831 146 L CB 1.456 43.540 42.059 0.042 0.000 1.253 146 L HN 0.717 nan 8.230 nan 0.000 0.406 147 I N 1.094 121.715 120.570 0.085 0.000 2.740 147 I HA 0.919 5.078 4.170 -0.018 0.000 0.303 147 I C 0.377 176.556 176.117 0.103 0.000 1.044 147 I CA -0.894 60.472 61.300 0.110 0.000 1.064 147 I CB 2.119 40.219 38.000 0.166 0.000 1.249 147 I HN 0.670 nan 8.210 nan 0.000 0.433 148 G N 1.582 110.437 108.800 0.093 0.000 2.432 148 G HA2 0.269 4.218 3.960 -0.018 0.000 0.257 148 G HA3 0.269 4.218 3.960 -0.018 0.000 0.257 148 G C -0.273 174.687 174.900 0.100 0.000 1.238 148 G CA -0.253 44.901 45.100 0.090 0.000 0.838 148 G HN 0.775 nan 8.290 nan 0.000 0.547 149 N N -0.149 118.609 118.700 0.096 0.000 2.475 149 N HA 0.030 4.760 4.740 -0.018 0.000 0.272 149 N C -0.372 175.162 175.510 0.040 0.000 1.482 149 N CA -0.302 52.794 53.050 0.077 0.000 0.863 149 N CB 0.541 39.077 38.487 0.081 0.000 1.400 149 N HN 0.609 nan 8.380 nan 0.000 0.489 150 E N 1.290 121.511 120.200 0.035 0.000 2.289 150 E HA 0.186 4.526 4.350 -0.018 0.000 0.278 150 E C -2.117 174.434 176.600 -0.082 0.000 1.032 150 E CA -1.988 54.402 56.400 -0.017 0.000 0.854 150 E CB 1.051 30.758 29.700 0.012 0.000 1.046 150 E HN 0.189 nan 8.360 nan 0.000 0.409 151 P HA 0.032 nan 4.420 nan 0.000 0.226 151 P C -0.958 176.189 177.300 -0.257 0.000 1.783 151 P CA 0.120 62.957 63.100 -0.438 0.000 0.980 151 P CB 0.026 31.195 31.700 -0.885 0.000 1.967 152 S N 1.165 116.788 115.700 -0.129 0.000 2.546 152 S HA 0.375 4.835 4.470 -0.018 0.000 0.272 152 S C 0.451 175.035 174.600 -0.026 0.000 1.140 152 S CA -0.710 57.451 58.200 -0.065 0.000 0.920 152 S CB 1.063 64.245 63.200 -0.030 0.000 1.083 152 S HN 0.085 nan 8.310 nan 0.000 0.476 153 L N 3.320 124.539 121.223 -0.007 0.000 2.611 153 L HA 0.326 4.656 4.340 -0.018 0.000 0.229 153 L C 1.404 178.403 176.870 0.216 0.000 1.137 153 L CA -0.064 54.824 54.840 0.081 0.000 0.901 153 L CB -0.502 41.565 42.059 0.013 0.000 1.098 153 L HN 0.746 nan 8.230 nan 0.000 0.456 154 G N 0.193 109.057 108.800 0.105 0.000 2.390 154 G HA2 0.378 4.327 3.960 -0.018 0.000 0.270 154 G HA3 0.378 4.327 3.960 -0.018 0.000 0.270 154 G C -0.251 174.606 174.900 -0.072 0.000 1.211 154 G CA -0.282 44.822 45.100 0.007 0.000 0.842 154 G HN -0.094 nan 8.290 nan 0.000 0.519 155 V N 2.673 122.416 119.914 -0.285 0.000 2.338 155 V HA 0.449 4.558 4.120 -0.018 0.000 0.255 155 V C 0.401 176.393 176.094 -0.170 0.000 1.082 155 V CA 0.096 62.138 62.300 -0.429 0.000 0.951 155 V CB -0.773 30.710 31.823 -0.566 0.000 1.102 155 V HN 1.004 nan 8.190 nan 0.000 0.489 156 S N 2.809 118.463 115.700 -0.076 0.000 2.672 156 S HA 0.457 4.916 4.470 -0.018 0.000 0.271 156 S C -0.803 173.800 174.600 0.005 0.000 1.171 156 S CA -0.964 57.217 58.200 -0.032 0.000 0.817 156 S CB 1.596 64.783 63.200 -0.021 0.000 1.150 156 S HN 0.552 nan 8.310 nan 0.000 0.478 157 Q N 1.218 121.024 119.800 0.009 0.000 2.255 157 Q HA 0.272 4.601 4.340 -0.018 0.000 0.280 157 Q C -2.390 173.647 176.000 0.061 0.000 1.068 157 Q CA -1.255 54.564 55.803 0.026 0.000 0.911 157 Q CB -0.073 28.679 28.738 0.024 0.000 1.157 157 Q HN 0.345 nan 8.270 nan 0.000 0.380 158 P HA 0.015 nan 4.420 nan 0.000 0.268 158 P C -0.689 176.754 177.300 0.239 0.000 1.204 158 P CA 0.235 63.410 63.100 0.124 0.000 0.768 158 P CB 0.622 32.388 31.700 0.110 0.000 0.842 159 R N 1.871 122.472 120.500 0.168 0.000 2.334 159 R HA 0.215 4.544 4.340 -0.018 0.000 0.216 159 R C 0.423 176.727 176.300 0.008 0.000 0.905 159 R CA 0.154 56.317 56.100 0.105 0.000 1.064 159 R CB 0.326 30.613 30.300 -0.022 0.000 1.046 159 R HN 0.422 nan 8.270 nan 0.000 0.508 160 R N -0.243 120.355 120.500 0.163 0.000 2.626 160 R HA 0.634 4.963 4.340 -0.018 0.000 0.274 160 R C -1.604 174.845 176.300 0.249 0.000 1.031 160 R CA -0.520 55.659 56.100 0.132 0.000 0.898 160 R CB 2.359 32.666 30.300 0.013 0.000 1.222 160 R HN 0.056 nan 8.270 nan 0.000 0.455 161 A N 2.085 125.068 122.820 0.271 0.000 2.594 161 A HA 0.788 5.098 4.320 -0.018 0.000 0.291 161 A C -2.052 175.626 177.584 0.157 0.000 1.105 161 A CA -0.575 51.563 52.037 0.168 0.000 0.694 161 A CB 1.919 20.946 19.000 0.045 0.000 1.291 161 A HN 0.469 nan 8.150 nan 0.000 0.410 162 L N 0.584 121.909 121.223 0.170 0.000 2.438 162 L HA 0.734 5.063 4.340 -0.018 0.000 0.270 162 L C -1.571 175.454 176.870 0.258 0.000 0.972 162 L CA -0.324 54.648 54.840 0.220 0.000 0.831 162 L CB 1.666 43.843 42.059 0.196 0.000 1.273 162 L HN 0.754 nan 8.230 nan 0.000 0.405 163 L N 5.869 127.246 121.223 0.256 0.000 2.313 163 L HA 0.735 5.065 4.340 -0.018 0.000 0.283 163 L C -1.360 175.567 176.870 0.096 0.000 1.013 163 L CA -0.523 54.373 54.840 0.094 0.000 0.816 163 L CB 1.041 43.087 42.059 -0.022 0.000 1.236 163 L HN 0.700 nan 8.230 nan 0.000 0.419 164 F N 3.589 123.482 119.950 -0.094 0.000 2.599 164 F HA 0.836 5.350 4.527 -0.021 0.000 0.311 164 F C -1.599 174.140 175.800 -0.102 0.000 1.076 164 F CA -1.092 56.840 58.000 -0.113 0.000 0.937 164 F CB 1.437 40.369 39.000 -0.113 0.000 1.282 164 F HN 0.011 nan 8.300 nan 0.000 0.460 165 V N 4.049 124.000 119.914 0.062 0.000 2.531 165 V HA 0.591 4.700 4.120 -0.018 0.000 0.301 165 V C -0.152 176.003 176.094 0.103 0.000 1.034 165 V CA -0.736 61.557 62.300 -0.012 0.000 0.865 165 V CB 1.540 33.325 31.823 -0.064 0.000 0.995 165 V HN 0.896 nan 8.190 nan 0.000 0.424 166 I N 2.906 123.549 120.570 0.122 0.000 2.740 166 I HA 0.808 4.967 4.170 -0.018 0.000 0.303 166 I C -1.149 175.065 176.117 0.162 0.000 1.044 166 I CA -0.945 60.481 61.300 0.211 0.000 1.064 166 I CB 2.177 40.352 38.000 0.292 0.000 1.249 166 I HN 0.394 nan 8.210 nan 0.000 0.433 167 L N 4.693 126.012 121.223 0.160 0.000 2.354 167 L HA 0.790 5.120 4.340 -0.018 0.000 0.269 167 L C -0.841 176.036 176.870 0.012 0.000 1.005 167 L CA -0.669 54.201 54.840 0.050 0.000 0.819 167 L CB 2.031 44.068 42.059 -0.038 0.000 1.311 167 L HN 0.931 nan 8.230 nan 0.000 0.423 168 C N 0.160 119.416 119.300 -0.073 0.000 2.701 168 C HA 0.651 5.100 4.460 -0.018 0.000 0.336 168 C C -2.994 171.884 174.990 -0.186 0.000 1.123 168 C CA -2.117 56.739 59.018 -0.270 0.000 1.326 168 C CB 1.829 29.222 27.740 -0.577 0.000 1.833 168 C HN 0.444 nan 8.230 nan 0.000 0.473 169 P HA 0.396 nan 4.420 nan 0.000 0.276 169 P C -0.245 176.987 177.300 -0.113 0.000 1.230 169 P CA 0.018 63.092 63.100 -0.043 0.000 0.776 169 P CB 0.975 32.719 31.700 0.073 0.000 0.888 170 V N 0.934 120.802 119.914 -0.076 0.000 2.680 170 V HA 0.876 4.986 4.120 -0.018 0.000 0.309 170 V C 0.435 176.540 176.094 0.019 0.000 1.052 170 V CA -0.775 61.486 62.300 -0.066 0.000 0.908 170 V CB 1.502 33.279 31.823 -0.076 0.000 1.001 170 V HN 0.614 nan 8.190 nan 0.000 0.431 171 G N 1.794 110.611 108.800 0.027 0.000 2.535 171 G HA2 0.602 4.552 3.960 -0.018 0.000 0.282 171 G HA3 0.602 4.552 3.960 -0.018 0.000 0.282 171 G C 0.202 175.154 174.900 0.087 0.000 1.350 171 G CA -0.410 44.720 45.100 0.049 0.000 1.039 171 G HN 1.607 nan 8.290 nan 0.000 0.509 172 A N -1.230 121.642 122.820 0.088 0.000 2.450 172 A HA 0.335 4.644 4.320 -0.018 0.000 0.255 172 A C 0.737 178.368 177.584 0.079 0.000 1.096 172 A CA -0.245 51.864 52.037 0.121 0.000 0.778 172 A CB 0.073 19.149 19.000 0.126 0.000 1.031 172 A HN 0.769 nan 8.150 nan 0.000 0.494 173 Y N 2.992 123.242 120.300 -0.083 0.000 2.181 173 Y HA -0.068 4.487 4.550 0.010 0.000 0.288 173 Y C 0.096 175.801 175.900 -0.324 0.000 1.146 173 Y CA 1.582 59.511 58.100 -0.285 0.000 1.164 173 Y CB -0.068 38.075 38.460 -0.529 0.000 0.982 173 Y HN 0.571 nan 8.280 nan 0.000 0.515 174 F N 3.179 123.235 119.950 0.175 0.000 2.411 174 F HA 0.294 4.828 4.527 0.011 0.000 0.350 174 F C -1.865 173.949 175.800 0.024 0.000 1.114 174 F CA -3.515 54.538 58.000 0.088 0.000 1.135 174 F CB 0.105 39.180 39.000 0.125 0.000 1.120 174 F HN -0.028 nan 8.300 nan 0.000 0.495 175 P HA 0.137 nan 4.420 nan 0.000 0.257 175 P C 0.684 178.035 177.300 0.085 0.000 1.269 175 P CA 1.005 64.153 63.100 0.080 0.000 1.122 175 P CB 0.294 32.020 31.700 0.044 0.000 1.285 176 G N 3.113 111.961 108.800 0.079 0.000 3.626 176 G HA2 -0.058 3.891 3.960 -0.018 0.000 0.241 176 G HA3 -0.058 3.891 3.960 -0.018 0.000 0.241 176 G C 0.389 175.335 174.900 0.078 0.000 1.824 176 G CA 0.175 45.311 45.100 0.060 0.000 1.511 176 G HN 0.849 nan 8.290 nan 0.000 0.600 177 G N -0.722 108.131 108.800 0.088 0.000 4.806 177 G HA2 0.523 4.473 3.960 -0.018 0.000 0.222 177 G HA3 0.523 4.473 3.960 -0.018 0.000 0.222 177 G C -0.363 174.557 174.900 0.033 0.000 0.789 177 G CA 1.266 46.419 45.100 0.088 0.000 1.154 177 G HN 1.426 nan 8.290 nan 0.000 0.693 178 S N 0.279 115.977 115.700 -0.004 0.000 2.521 178 S HA 0.600 5.059 4.470 -0.018 0.000 0.295 178 S C 0.210 174.595 174.600 -0.358 0.000 1.098 178 S CA -0.617 57.502 58.200 -0.135 0.000 0.999 178 S CB 2.432 65.581 63.200 -0.086 0.000 1.034 178 S HN 1.106 nan 8.310 nan 0.000 0.483 179 V N 1.749 121.311 119.914 -0.587 0.000 2.493 179 V HA 0.391 4.500 4.120 -0.018 0.000 0.292 179 V C 0.409 176.214 176.094 -0.481 0.000 1.016 179 V CA -0.345 61.373 62.300 -0.969 0.000 1.097 179 V CB -0.749 30.684 31.823 -0.651 0.000 0.947 179 V HN 0.921 nan 8.190 nan 0.000 0.479 180 T N 4.468 118.820 114.554 -0.336 0.000 2.779 180 T HA 0.655 4.994 4.350 -0.018 0.000 0.280 180 T C -2.148 172.634 174.700 0.137 0.000 0.987 180 T CA -1.796 60.314 62.100 0.016 0.000 0.966 180 T CB 1.913 70.880 68.868 0.165 0.000 0.933 180 T HN 0.728 nan 8.240 nan 0.000 0.442 181 P HA 0.462 nan 4.420 nan 0.000 0.276 181 P C -0.532 176.904 177.300 0.227 0.000 1.252 181 P CA -0.593 62.583 63.100 0.126 0.000 0.802 181 P CB 1.283 32.999 31.700 0.027 0.000 1.035 182 V N -1.734 118.391 119.914 0.350 0.000 2.769 182 V HA 0.713 4.823 4.120 -0.018 0.000 0.312 182 V C -0.050 176.202 176.094 0.264 0.000 1.061 182 V CA -0.965 61.523 62.300 0.312 0.000 0.931 182 V CB 1.367 33.318 31.823 0.214 0.000 1.010 182 V HN 0.688 nan 8.190 nan 0.000 0.433 183 S N 4.038 119.828 115.700 0.149 0.000 2.525 183 S HA 0.849 5.308 4.470 -0.018 0.000 0.290 183 S C -0.611 173.984 174.600 -0.008 0.000 1.152 183 S CA -0.784 57.389 58.200 -0.046 0.000 1.072 183 S CB 1.131 64.293 63.200 -0.064 0.000 1.027 183 S HN 0.808 nan 8.310 nan 0.000 0.500 184 L N 2.316 123.518 121.223 -0.036 0.000 2.362 184 L HA 0.587 4.916 4.340 -0.018 0.000 0.271 184 L C -0.873 175.979 176.870 -0.031 0.000 1.002 184 L CA -1.144 53.677 54.840 -0.032 0.000 0.818 184 L CB 1.614 43.656 42.059 -0.029 0.000 1.298 184 L HN 0.578 nan 8.230 nan 0.000 0.420 185 L N 2.863 124.056 121.223 -0.050 0.000 2.264 185 L HA 0.685 5.014 4.340 -0.018 0.000 0.289 185 L C -0.045 176.814 176.870 -0.017 0.000 1.044 185 L CA 0.037 54.865 54.840 -0.021 0.000 0.807 185 L CB 1.241 43.284 42.059 -0.026 0.000 1.192 185 L HN 0.718 nan 8.230 nan 0.000 0.425 186 A N 4.373 127.228 122.820 0.059 0.000 2.508 186 A HA 0.506 4.815 4.320 -0.018 0.000 0.336 186 A C -1.007 176.661 177.584 0.140 0.000 1.360 186 A CA -0.541 51.559 52.037 0.105 0.000 0.841 186 A CB -0.048 19.046 19.000 0.155 0.000 1.136 186 A HN 0.648 nan 8.150 nan 0.000 0.489 187 D N 3.999 124.444 120.400 0.075 0.000 2.481 187 D HA 0.354 4.984 4.640 -0.018 0.000 0.246 187 D C -1.809 174.408 176.300 -0.137 0.000 1.109 187 D CA -1.713 52.252 54.000 -0.058 0.000 0.845 187 D CB 2.343 43.086 40.800 -0.095 0.000 1.160 187 D HN 0.227 nan 8.370 nan 0.000 0.534 188 P HA -0.074 nan 4.420 nan 0.000 0.228 188 P C 0.924 178.122 177.300 -0.170 0.000 1.151 188 P CA 0.361 63.316 63.100 -0.242 0.000 0.770 188 P CB 0.311 31.727 31.700 -0.474 0.000 0.786 189 A N -0.614 121.995 122.820 -0.351 0.000 2.067 189 A HA -0.006 4.303 4.320 -0.018 0.000 0.219 189 A C 0.921 178.326 177.584 -0.298 0.000 1.158 189 A CA 0.409 52.199 52.037 -0.413 0.000 0.661 189 A CB -1.059 17.549 19.000 -0.655 0.000 0.801 189 A HN 0.175 nan 8.150 nan 0.000 0.452 190 F N 0.728 120.747 119.950 0.115 0.000 2.404 190 F HA 0.495 5.013 4.527 -0.015 0.000 0.354 190 F C -0.132 175.918 175.800 0.417 0.000 1.122 190 F CA -0.898 57.249 58.000 0.245 0.000 1.080 190 F CB 1.203 40.289 39.000 0.144 0.000 1.131 190 F HN -0.075 nan 8.300 nan 0.000 0.471 191 I N 4.164 125.094 120.570 0.599 0.000 2.418 191 I HA 0.311 4.470 4.170 -0.018 0.000 0.287 191 I C 0.698 176.997 176.117 0.304 0.000 1.008 191 I CA -0.454 61.139 61.300 0.488 0.000 1.104 191 I CB 1.721 39.967 38.000 0.409 0.000 1.264 191 I HN 0.768 nan 8.210 nan 0.000 0.438 192 R N 4.031 124.508 120.500 -0.039 0.000 2.090 192 R HA 0.379 4.708 4.340 -0.018 0.000 0.219 192 R C 0.421 176.493 176.300 -0.380 0.000 1.100 192 R CA 0.818 56.534 56.100 -0.640 0.000 0.991 192 R CB 0.631 30.159 30.300 -1.286 0.000 0.893 192 R HN 0.788 nan 8.270 nan 0.000 0.443 193 A N -0.537 122.128 122.820 -0.257 0.000 2.594 193 A HA 0.548 4.858 4.320 -0.018 0.000 0.291 193 A C -2.048 175.426 177.584 -0.182 0.000 1.105 193 A CA -0.810 50.945 52.037 -0.471 0.000 0.694 193 A CB 0.669 19.323 19.000 -0.578 0.000 1.291 193 A HN 0.375 nan 8.150 nan 0.000 0.410 194 W N -0.603 120.570 121.300 -0.212 0.000 3.033 194 W HA 0.656 5.306 4.660 -0.017 0.000 0.336 194 W C -1.185 175.237 176.519 -0.161 0.000 1.173 194 W CA -1.243 56.008 57.345 -0.156 0.000 1.185 194 W CB 0.696 30.218 29.460 0.104 0.000 1.425 194 W HN 0.430 nan 8.180 nan 0.000 0.536 195 V N 3.730 123.714 119.914 0.117 0.000 2.493 195 V HA 0.376 4.485 4.120 -0.018 0.000 0.292 195 V C 1.153 177.348 176.094 0.168 0.000 1.016 195 V CA 1.865 64.213 62.300 0.081 0.000 1.097 195 V CB 0.163 32.086 31.823 0.167 0.000 0.947 195 V HN 1.427 nan 8.190 nan 0.000 0.479 196 G N 3.549 112.393 108.800 0.072 0.000 2.176 196 G HA2 -0.136 3.813 3.960 -0.018 0.000 0.232 196 G HA3 -0.136 3.813 3.960 -0.018 0.000 0.232 196 G C 0.483 175.444 174.900 0.101 0.000 0.986 196 G CA 0.105 45.271 45.100 0.110 0.000 0.643 196 G HN 1.244 nan 8.290 nan 0.000 0.522 197 G N -0.913 107.837 108.800 -0.082 0.000 2.773 197 G HA2 0.650 4.600 3.960 -0.018 0.000 0.186 197 G HA3 0.650 4.600 3.960 -0.018 0.000 0.186 197 G C 1.027 175.769 174.900 -0.262 0.000 1.411 197 G CA 1.121 45.994 45.100 -0.378 0.000 1.054 197 G HN 1.345 nan 8.290 nan 0.000 0.579 198 V N -2.653 117.020 119.914 -0.401 0.000 3.166 198 V HA 0.464 4.573 4.120 -0.018 0.000 0.332 198 V C 1.661 177.646 176.094 -0.182 0.000 1.434 198 V CA 0.578 62.814 62.300 -0.106 0.000 1.121 198 V CB 0.313 32.095 31.823 -0.067 0.000 1.062 198 V HN 0.763 nan 8.190 nan 0.000 0.489 199 G N 2.456 111.011 108.800 -0.407 0.000 2.509 199 G HA2 -0.208 3.741 3.960 -0.018 0.000 0.218 199 G HA3 -0.208 3.741 3.960 -0.018 0.000 0.218 199 G C 0.997 175.694 174.900 -0.339 0.000 1.124 199 G CA 0.930 45.782 45.100 -0.412 0.000 0.776 199 G HN 0.867 nan 8.290 nan 0.000 0.547 200 N N -1.685 116.780 118.700 -0.392 0.000 2.383 200 N HA 0.167 4.897 4.740 -0.018 0.000 0.192 200 N C -0.560 174.559 175.510 -0.651 0.000 1.141 200 N CA -0.280 52.460 53.050 -0.518 0.000 0.851 200 N CB 0.003 38.136 38.487 -0.589 0.000 0.976 200 N HN 0.300 nan 8.380 nan 0.000 0.465 201 Y N 0.211 120.412 120.300 -0.165 0.000 2.499 201 Y HA 0.349 4.888 4.550 -0.019 0.000 0.347 201 Y C 0.065 175.887 175.900 -0.129 0.000 0.987 201 Y CA -1.312 56.705 58.100 -0.138 0.000 1.044 201 Y CB 1.666 40.053 38.460 -0.121 0.000 1.245 201 Y HN -0.198 nan 8.280 nan 0.000 0.461 202 K N 3.534 123.921 120.400 -0.020 0.000 2.502 202 K HA 0.347 4.656 4.320 -0.018 0.000 0.244 202 K C -1.243 175.254 176.600 -0.172 0.000 1.249 202 K CA 0.015 56.180 56.287 -0.203 0.000 1.193 202 K CB -0.470 31.703 32.500 -0.545 0.000 1.674 202 K HN 0.547 nan 8.250 nan 0.000 0.302 203 L N 0.075 121.373 121.223 0.125 0.000 2.325 203 L HA 0.286 4.615 4.340 -0.018 0.000 0.279 203 L C 1.759 178.904 176.870 0.459 0.000 1.054 203 L CA -0.665 54.296 54.840 0.201 0.000 0.804 203 L CB 1.461 43.584 42.059 0.108 0.000 1.200 203 L HN 0.469 nan 8.230 nan 0.000 0.436 204 G N 1.823 110.897 108.800 0.457 0.000 2.469 204 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.220 204 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.220 204 G C 1.388 176.514 174.900 0.378 0.000 1.136 204 G CA 0.934 46.318 45.100 0.474 0.000 0.759 204 G HN 0.929 nan 8.290 nan 0.000 0.562 205 G N 0.515 109.448 108.800 0.222 0.000 2.462 205 G HA2 -0.226 3.723 3.960 -0.018 0.000 0.220 205 G HA3 -0.226 3.723 3.960 -0.018 0.000 0.220 205 G C 1.570 176.486 174.900 0.027 0.000 1.121 205 G CA 1.009 46.182 45.100 0.121 0.000 0.758 205 G HN 0.603 nan 8.290 nan 0.000 0.559 206 N N -1.177 117.478 118.700 -0.075 0.000 2.494 206 N HA 0.038 4.768 4.740 -0.018 0.000 0.182 206 N C 1.293 176.416 175.510 -0.645 0.000 1.076 206 N CA 0.401 53.194 53.050 -0.428 0.000 0.908 206 N CB 0.007 38.100 38.487 -0.656 0.000 0.967 206 N HN 0.467 nan 8.380 nan 0.000 0.449 207 Y N -0.299 120.030 120.300 0.048 0.000 2.500 207 Y HA 0.280 4.820 4.550 -0.015 0.000 0.284 207 Y C 2.525 178.459 175.900 0.057 0.000 1.118 207 Y CA 0.137 58.273 58.100 0.060 0.000 1.241 207 Y CB -0.643 37.879 38.460 0.104 0.000 1.171 207 Y HN -0.060 nan 8.280 nan 0.000 0.540 208 G N 1.616 110.518 108.800 0.171 0.000 2.476 208 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.218 208 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.218 208 G C -0.626 174.331 174.900 0.095 0.000 1.164 208 G CA 1.080 46.252 45.100 0.119 0.000 0.768 208 G HN 0.290 nan 8.290 nan 0.000 0.560 209 P HA -0.029 nan 4.420 nan 0.000 0.225 209 P C 2.092 179.466 177.300 0.123 0.000 1.148 209 P CA 1.771 64.927 63.100 0.093 0.000 0.779 209 P CB -0.153 31.601 31.700 0.090 0.000 0.780 210 T N -4.428 110.203 114.554 0.128 0.000 3.023 210 T HA -0.036 4.303 4.350 -0.018 0.000 0.266 210 T C 1.721 176.521 174.700 0.166 0.000 1.093 210 T CA 0.518 62.763 62.100 0.242 0.000 1.129 210 T CB -1.232 67.804 68.868 0.280 0.000 0.899 210 T HN -0.133 nan 8.240 nan 0.000 0.491 211 V N 1.509 121.490 119.914 0.112 0.000 2.287 211 V HA -0.111 3.998 4.120 -0.018 0.000 0.248 211 V C 2.580 178.689 176.094 0.025 0.000 1.053 211 V CA 1.793 64.134 62.300 0.069 0.000 1.027 211 V CB -0.912 30.948 31.823 0.062 0.000 0.646 211 V HN 0.426 nan 8.190 nan 0.000 0.447 212 L N -0.156 121.078 121.223 0.018 0.000 2.093 212 L HA -0.082 4.247 4.340 -0.018 0.000 0.208 212 L C 2.281 179.084 176.870 -0.111 0.000 1.085 212 L CA 1.679 56.507 54.840 -0.019 0.000 0.755 212 L CB -0.364 41.700 42.059 0.010 0.000 0.904 212 L HN 0.150 nan 8.230 nan 0.000 0.435 213 V N -0.703 119.111 119.914 -0.166 0.000 2.427 213 V HA -0.257 3.852 4.120 -0.018 0.000 0.248 213 V C 2.499 178.370 176.094 -0.371 0.000 1.051 213 V CA 1.608 63.627 62.300 -0.469 0.000 1.048 213 V CB -0.685 30.851 31.823 -0.479 0.000 0.666 213 V HN 0.539 nan 8.190 nan 0.000 0.456 214 Q N 0.486 120.186 119.800 -0.166 0.000 2.119 214 Q HA -0.199 4.130 4.340 -0.018 0.000 0.201 214 Q C 2.163 178.106 176.000 -0.096 0.000 0.972 214 Q CA 1.746 57.482 55.803 -0.113 0.000 0.847 214 Q CB -0.386 28.344 28.738 -0.014 0.000 0.903 214 Q HN 0.678 nan 8.270 nan 0.000 0.433 215 Q N -0.503 119.250 119.800 -0.078 0.000 2.167 215 Q HA -0.165 4.164 4.340 -0.018 0.000 0.202 215 Q C 1.696 177.658 176.000 -0.063 0.000 0.970 215 Q CA 1.331 57.103 55.803 -0.052 0.000 0.855 215 Q CB 0.032 28.752 28.738 -0.030 0.000 0.911 215 Q HN 0.366 nan 8.270 nan 0.000 0.438 216 E N 0.651 120.784 120.200 -0.112 0.000 2.152 216 E HA -0.100 4.239 4.350 -0.018 0.000 0.192 216 E C 1.676 178.231 176.600 -0.074 0.000 0.983 216 E CA 1.131 57.476 56.400 -0.091 0.000 0.818 216 E CB -0.085 29.522 29.700 -0.154 0.000 0.758 216 E HN 0.327 nan 8.360 nan 0.000 0.467 217 A N 0.350 123.095 122.820 -0.124 0.000 1.898 217 A HA -0.100 4.209 4.320 -0.018 0.000 0.216 217 A C 2.225 179.784 177.584 -0.042 0.000 1.181 217 A CA 1.250 53.233 52.037 -0.090 0.000 0.620 217 A CB -0.670 18.250 19.000 -0.133 0.000 0.819 217 A HN 0.327 nan 8.150 nan 0.000 0.442 218 L N -0.807 120.393 121.223 -0.039 0.000 2.093 218 L HA -0.174 4.155 4.340 -0.018 0.000 0.208 218 L C 2.479 179.346 176.870 -0.005 0.000 1.085 218 L CA 1.569 56.400 54.840 -0.016 0.000 0.755 218 L CB -0.371 41.680 42.059 -0.014 0.000 0.904 218 L HN 0.330 nan 8.230 nan 0.000 0.435 219 K N -0.146 120.250 120.400 -0.008 0.000 2.211 219 K HA -0.081 4.228 4.320 -0.018 0.000 0.203 219 K C 1.727 178.333 176.600 0.010 0.000 1.050 219 K CA 0.875 57.164 56.287 0.003 0.000 0.945 219 K CB 0.034 32.537 32.500 0.006 0.000 0.732 219 K HN 0.240 nan 8.250 nan 0.000 0.451 220 R N -0.384 120.122 120.500 0.009 0.000 2.388 220 R HA 0.071 4.401 4.340 -0.018 0.000 0.247 220 R C 0.437 176.745 176.300 0.014 0.000 0.931 220 R CA 0.390 56.499 56.100 0.016 0.000 1.082 220 R CB 0.778 31.093 30.300 0.024 0.000 1.135 220 R HN 0.311 nan 8.270 nan 0.000 0.525 221 G N 0.700 109.508 108.800 0.013 0.000 2.136 221 G HA2 -0.276 3.673 3.960 -0.018 0.000 0.242 221 G HA3 -0.276 3.673 3.960 -0.018 0.000 0.242 221 G C 0.058 174.972 174.900 0.022 0.000 0.989 221 G CA -0.034 45.078 45.100 0.020 0.000 0.682 221 G HN 0.358 nan 8.290 nan 0.000 0.522 222 C N -0.861 118.445 119.300 0.010 0.000 2.529 222 C HA 0.705 5.154 4.460 -0.018 0.000 0.329 222 C C 1.513 176.509 174.990 0.010 0.000 1.194 222 C CA -0.459 58.564 59.018 0.008 0.000 1.779 222 C CB 1.884 29.617 27.740 -0.012 0.000 2.322 222 C HN 0.508 nan 8.230 nan 0.000 0.500 223 E N -0.216 120.002 120.200 0.030 0.000 2.140 223 E HA 0.016 4.355 4.350 -0.018 0.000 0.191 223 E C 0.661 177.271 176.600 0.017 0.000 0.973 223 E CA 1.040 57.462 56.400 0.036 0.000 0.829 223 E CB 0.199 29.945 29.700 0.077 0.000 0.781 223 E HN 0.582 nan 8.360 nan 0.000 0.466 224 Q N -0.492 119.311 119.800 0.004 0.000 2.587 224 Q HA 0.483 4.813 4.340 -0.018 0.000 0.293 224 Q C -0.870 175.067 176.000 -0.104 0.000 1.083 224 Q CA -0.918 54.873 55.803 -0.021 0.000 0.792 224 Q CB 2.257 31.011 28.738 0.026 0.000 1.484 224 Q HN -0.100 nan 8.270 nan 0.000 0.446 225 V N 1.760 121.555 119.914 -0.198 0.000 2.435 225 V HA 0.276 4.386 4.120 -0.018 0.000 0.290 225 V C -0.553 175.288 176.094 -0.421 0.000 1.030 225 V CA -0.766 61.272 62.300 -0.438 0.000 0.881 225 V CB 1.464 32.737 31.823 -0.917 0.000 0.983 225 V HN 0.524 nan 8.190 nan 0.000 0.445 226 L N 5.869 126.919 121.223 -0.288 0.000 2.259 226 L HA 0.506 4.835 4.340 -0.018 0.000 0.288 226 L C -0.802 175.996 176.870 -0.119 0.000 1.051 226 L CA -0.288 54.477 54.840 -0.125 0.000 0.824 226 L CB 0.382 42.414 42.059 -0.046 0.000 1.206 226 L HN 0.638 nan 8.230 nan 0.000 0.429 227 W N 6.679 128.013 121.300 0.057 0.000 2.485 227 W HA 0.395 5.042 4.660 -0.023 0.000 0.315 227 W C -0.308 176.264 176.519 0.089 0.000 1.304 227 W CA -0.341 57.053 57.345 0.083 0.000 1.345 227 W CB 0.241 29.735 29.460 0.057 0.000 1.368 227 W HN 0.346 nan 8.180 nan 0.000 0.497 228 L N 4.026 125.446 121.223 0.328 0.000 2.343 228 L HA 0.499 4.828 4.340 -0.018 0.000 0.275 228 L C -0.631 176.444 176.870 0.342 0.000 1.056 228 L CA -1.275 53.711 54.840 0.243 0.000 0.804 228 L CB 0.843 42.959 42.059 0.095 0.000 1.203 228 L HN 0.321 nan 8.230 nan 0.000 0.440 229 Y N 0.980 121.374 120.300 0.157 0.000 2.492 229 Y HA 0.637 5.176 4.550 -0.018 0.000 0.346 229 Y C 0.257 176.253 175.900 0.161 0.000 0.997 229 Y CA -0.031 58.162 58.100 0.156 0.000 1.025 229 Y CB 1.973 40.507 38.460 0.123 0.000 1.263 229 Y HN 0.764 nan 8.280 nan 0.000 0.454 230 G N 5.105 113.490 108.800 -0.691 0.000 2.829 230 G HA2 -0.208 3.742 3.960 -0.018 0.000 0.628 230 G HA3 -0.208 3.742 3.960 -0.018 0.000 0.628 230 G C -2.338 172.507 174.900 -0.091 0.000 1.412 230 G CA -0.502 44.303 45.100 -0.491 0.000 0.864 230 G HN 0.540 nan 8.290 nan 0.000 0.544 231 P HA 0.060 nan 4.420 nan 0.000 0.221 231 P C 1.167 178.386 177.300 -0.136 0.000 1.150 231 P CA 1.689 64.754 63.100 -0.059 0.000 0.800 231 P CB 0.032 31.690 31.700 -0.070 0.000 0.787 232 D N -2.454 117.900 120.400 -0.077 0.000 2.328 232 D HA -0.076 4.553 4.640 -0.018 0.000 0.221 232 D C -0.279 176.030 176.300 0.016 0.000 1.072 232 D CA -0.367 53.587 54.000 -0.077 0.000 0.850 232 D CB -1.657 39.132 40.800 -0.020 0.000 0.922 232 D HN 0.307 nan 8.370 nan 0.000 0.516 233 H N 0.300 119.391 119.070 0.035 0.000 2.591 233 H HA -0.165 4.380 4.556 -0.017 0.000 0.325 233 H C -0.499 174.856 175.328 0.045 0.000 1.096 233 H CA -0.027 56.058 56.048 0.062 0.000 1.108 233 H CB -1.629 28.200 29.762 0.111 0.000 1.590 233 H HN 0.387 nan 8.280 nan 0.000 0.399 234 Q N 1.319 121.231 119.800 0.186 0.000 2.332 234 Q HA 0.245 4.574 4.340 -0.018 0.000 0.263 234 Q C -0.016 176.064 176.000 0.133 0.000 0.979 234 Q CA -0.541 55.349 55.803 0.146 0.000 0.885 234 Q CB 0.939 29.785 28.738 0.181 0.000 1.218 234 Q HN 0.234 nan 8.270 nan 0.000 0.405 235 L N 2.571 123.832 121.223 0.063 0.000 2.313 235 L HA 0.079 4.409 4.340 -0.018 0.000 0.282 235 L C 1.291 178.182 176.870 0.035 0.000 1.092 235 L CA 0.587 55.448 54.840 0.035 0.000 0.831 235 L CB 0.837 42.874 42.059 -0.037 0.000 1.159 235 L HN 0.882 nan 8.230 nan 0.000 0.442 236 T N -0.879 113.724 114.554 0.082 0.000 3.151 236 T HA 0.328 4.667 4.350 -0.018 0.000 0.239 236 T C 0.477 175.189 174.700 0.020 0.000 0.979 236 T CA -0.178 61.945 62.100 0.039 0.000 1.194 236 T CB 0.403 69.300 68.868 0.048 0.000 0.982 236 T HN 0.376 nan 8.240 nan 0.000 0.428 237 E N 0.311 120.588 120.200 0.127 0.000 2.393 237 E HA 0.602 4.941 4.350 -0.018 0.000 0.273 237 E C -1.678 175.070 176.600 0.246 0.000 0.918 237 E CA -0.794 55.697 56.400 0.151 0.000 0.773 237 E CB 3.042 32.827 29.700 0.142 0.000 1.275 237 E HN 0.108 nan 8.360 nan 0.000 0.451 238 V N 2.166 122.190 119.914 0.183 0.000 2.275 238 V HA 0.400 4.509 4.120 -0.018 0.000 0.272 238 V C 0.924 177.135 176.094 0.196 0.000 1.028 238 V CA 0.687 63.074 62.300 0.146 0.000 0.810 238 V CB 0.152 32.033 31.823 0.096 0.000 1.043 238 V HN 0.989 nan 8.190 nan 0.000 0.453 239 G N 5.472 114.426 108.800 0.258 0.000 2.620 239 G HA2 -0.332 3.617 3.960 -0.018 0.000 0.315 239 G HA3 -0.332 3.617 3.960 -0.018 0.000 0.315 239 G C 0.676 175.819 174.900 0.406 0.000 1.179 239 G CA 0.688 45.983 45.100 0.326 0.000 0.971 239 G HN 1.291 nan 8.290 nan 0.000 0.544 240 T N -1.812 112.890 114.554 0.248 0.000 3.374 240 T HA 0.742 5.081 4.350 -0.018 0.000 0.267 240 T C 0.188 174.974 174.700 0.144 0.000 0.996 240 T CA 0.239 62.472 62.100 0.221 0.000 0.977 240 T CB -0.040 69.006 68.868 0.296 0.000 1.149 240 T HN 0.575 nan 8.240 nan 0.000 0.517 241 M N 1.284 120.959 119.600 0.125 0.000 2.619 241 M HA 0.474 4.943 4.480 -0.018 0.000 0.297 241 M C -0.683 175.667 176.300 0.082 0.000 1.229 241 M CA -0.933 54.421 55.300 0.089 0.000 0.860 241 M CB 2.050 34.697 32.600 0.077 0.000 1.741 241 M HN 0.007 nan 8.290 nan 0.000 0.462 242 N N 1.406 120.151 118.700 0.075 0.000 2.513 242 N HA 0.457 5.186 4.740 -0.018 0.000 0.274 242 N C -1.260 174.274 175.510 0.041 0.000 1.189 242 N CA -0.165 52.900 53.050 0.024 0.000 0.975 242 N CB 1.650 40.145 38.487 0.013 0.000 1.157 242 N HN 0.598 nan 8.380 nan 0.000 0.465 243 I N 1.279 121.788 120.570 -0.103 0.000 2.412 243 I HA 0.422 4.581 4.170 -0.018 0.000 0.296 243 I C -1.240 174.652 176.117 -0.375 0.000 0.987 243 I CA -0.606 60.616 61.300 -0.131 0.000 1.180 243 I CB 0.581 38.514 38.000 -0.112 0.000 1.340 243 I HN 0.262 nan 8.210 nan 0.000 0.455 244 F N 5.613 125.259 119.950 -0.506 0.000 2.565 244 F HA 0.579 5.095 4.527 -0.018 0.000 0.313 244 F C -0.588 174.803 175.800 -0.682 0.000 1.091 244 F CA -0.629 56.953 58.000 -0.696 0.000 0.915 244 F CB 2.153 40.404 39.000 -1.249 0.000 1.208 244 F HN -0.009 nan 8.300 nan 0.000 0.453 245 V N 3.107 122.805 119.914 -0.360 0.000 2.588 245 V HA 0.312 4.421 4.120 -0.018 0.000 0.304 245 V C -1.561 174.382 176.094 -0.252 0.000 1.042 245 V CA -0.978 61.070 62.300 -0.421 0.000 0.877 245 V CB 1.882 33.193 31.823 -0.853 0.000 0.996 245 V HN 0.554 nan 8.190 nan 0.000 0.425 246 Y N 6.993 127.192 120.300 -0.169 0.000 2.356 246 Y HA 0.764 5.303 4.550 -0.017 0.000 0.334 246 Y C -0.958 175.009 175.900 0.112 0.000 0.958 246 Y CA -1.513 56.585 58.100 -0.004 0.000 1.196 246 Y CB 1.165 39.687 38.460 0.104 0.000 1.137 246 Y HN 0.785 nan 8.280 nan 0.000 0.485 247 W N 2.492 123.724 121.300 -0.115 0.000 2.961 247 W HA 0.642 5.293 4.660 -0.015 0.000 0.368 247 W C -1.893 174.539 176.519 -0.144 0.000 1.213 247 W CA -1.712 55.540 57.345 -0.154 0.000 1.173 247 W CB 0.227 29.682 29.460 -0.009 0.000 1.487 247 W HN 0.272 nan 8.180 nan 0.000 0.585 248 T N 2.299 116.885 114.554 0.054 0.000 2.743 248 T HA 0.191 4.530 4.350 -0.018 0.000 0.292 248 T C -0.031 174.499 174.700 -0.283 0.000 0.972 248 T CA -0.136 61.920 62.100 -0.073 0.000 0.967 248 T CB -0.065 68.757 68.868 -0.076 0.000 0.926 248 T HN 0.450 nan 8.240 nan 0.000 0.459 249 H N 2.215 121.017 119.070 -0.447 0.000 2.639 249 H HA 0.089 4.634 4.556 -0.018 0.000 0.373 249 H C 1.150 176.228 175.328 -0.416 0.000 1.372 249 H CA -0.024 55.620 56.048 -0.674 0.000 1.448 249 H CB 0.853 30.391 29.762 -0.372 0.000 1.544 249 H HN 0.721 nan 8.280 nan 0.000 0.615 250 E N -0.095 119.489 120.200 -1.026 0.000 2.267 250 E HA -0.175 4.164 4.350 -0.018 0.000 0.197 250 E C 0.849 177.221 176.600 -0.381 0.000 0.998 250 E CA 1.133 57.140 56.400 -0.655 0.000 0.830 250 E CB 0.060 29.342 29.700 -0.697 0.000 0.751 250 E HN 0.561 nan 8.360 nan 0.000 0.491 251 D N -0.829 119.386 120.400 -0.308 0.000 2.339 251 D HA 0.033 4.662 4.640 -0.018 0.000 0.217 251 D C 1.266 177.526 176.300 -0.066 0.000 1.050 251 D CA 0.634 54.564 54.000 -0.118 0.000 0.856 251 D CB 0.312 41.100 40.800 -0.020 0.000 0.922 251 D HN 0.175 nan 8.370 nan 0.000 0.518 252 G N -0.329 108.417 108.800 -0.090 0.000 2.157 252 G HA2 -0.240 3.709 3.960 -0.018 0.000 0.248 252 G HA3 -0.240 3.709 3.960 -0.018 0.000 0.248 252 G C 0.061 174.957 174.900 -0.007 0.000 0.979 252 G CA 0.236 45.305 45.100 -0.052 0.000 0.650 252 G HN 0.377 nan 8.290 nan 0.000 0.529 253 V N 1.351 121.282 119.914 0.029 0.000 2.481 253 V HA 0.636 4.745 4.120 -0.018 0.000 0.286 253 V C 0.728 176.883 176.094 0.101 0.000 1.042 253 V CA -0.861 61.487 62.300 0.080 0.000 0.928 253 V CB 1.698 33.590 31.823 0.116 0.000 0.986 253 V HN 0.414 nan 8.190 nan 0.000 0.462 254 L N 5.851 127.143 121.223 0.116 0.000 2.418 254 L HA 0.426 4.755 4.340 -0.018 0.000 0.274 254 L C 0.152 177.173 176.870 0.252 0.000 1.135 254 L CA 0.709 55.614 54.840 0.108 0.000 0.870 254 L CB 0.033 42.139 42.059 0.079 0.000 1.154 254 L HN 0.941 nan 8.230 nan 0.000 0.462 255 E N 3.982 124.358 120.200 0.292 0.000 2.413 255 E HA 0.563 4.902 4.350 -0.018 0.000 0.277 255 E C -1.743 175.162 176.600 0.507 0.000 0.958 255 E CA -1.069 55.597 56.400 0.444 0.000 0.779 255 E CB 1.552 31.481 29.700 0.381 0.000 1.278 255 E HN 0.405 nan 8.360 nan 0.000 0.456 256 L N 2.160 123.697 121.223 0.524 0.000 2.305 256 L HA 0.669 4.998 4.340 -0.018 0.000 0.284 256 L C -1.498 175.550 176.870 0.295 0.000 1.013 256 L CA -0.788 54.322 54.840 0.449 0.000 0.819 256 L CB 1.606 44.015 42.059 0.584 0.000 1.227 256 L HN 0.579 nan 8.230 nan 0.000 0.417 257 V N 4.700 124.671 119.914 0.094 0.000 2.823 257 V HA 0.807 4.916 4.120 -0.018 0.000 0.312 257 V C -0.773 175.167 176.094 -0.256 0.000 1.072 257 V CA 0.032 62.306 62.300 -0.044 0.000 0.937 257 V CB 2.406 34.205 31.823 -0.041 0.000 1.013 257 V HN 0.935 nan 8.190 nan 0.000 0.430 258 T N 6.431 120.780 114.554 -0.341 0.000 2.916 258 T HA 0.623 4.963 4.350 -0.018 0.000 0.305 258 T C -3.026 171.464 174.700 -0.349 0.000 1.119 258 T CA -1.509 60.232 62.100 -0.598 0.000 1.008 258 T CB 2.256 70.414 68.868 -1.184 0.000 1.129 258 T HN 0.563 nan 8.240 nan 0.000 0.480 259 P HA 0.231 nan 4.420 nan 0.000 0.269 259 P C -2.440 174.760 177.300 -0.168 0.000 1.209 259 P CA -0.844 62.148 63.100 -0.181 0.000 0.776 259 P CB 0.119 31.726 31.700 -0.154 0.000 0.876 260 P HA 0.145 nan 4.420 nan 0.000 0.276 260 P C -0.533 176.701 177.300 -0.110 0.000 1.252 260 P CA -0.174 62.867 63.100 -0.098 0.000 0.802 260 P CB 0.749 32.413 31.700 -0.061 0.000 1.035 261 L N 2.276 123.434 121.223 -0.109 0.000 2.384 261 L HA 0.143 4.473 4.340 -0.018 0.000 0.258 261 L C 1.416 178.217 176.870 -0.115 0.000 1.266 261 L CA -0.120 54.643 54.840 -0.128 0.000 1.162 261 L CB -1.063 40.919 42.059 -0.129 0.000 1.375 261 L HN 0.419 nan 8.230 nan 0.000 0.420 262 N N 0.653 119.285 118.700 -0.112 0.000 2.236 262 N HA 0.086 4.815 4.740 -0.018 0.000 0.196 262 N C 1.005 176.445 175.510 -0.116 0.000 1.114 262 N CA 0.631 53.628 53.050 -0.087 0.000 0.859 262 N CB 1.141 39.600 38.487 -0.045 0.000 0.982 262 N HN 0.499 nan 8.380 nan 0.000 0.493 263 G N -0.231 108.462 108.800 -0.178 0.000 2.480 263 G HA2 -0.254 3.695 3.960 -0.018 0.000 0.193 263 G HA3 -0.254 3.695 3.960 -0.018 0.000 0.193 263 G C 0.633 175.352 174.900 -0.302 0.000 1.004 263 G CA 0.140 45.107 45.100 -0.223 0.000 0.696 263 G HN 0.637 nan 8.290 nan 0.000 0.478 264 V N -0.686 119.034 119.914 -0.323 0.000 3.650 264 V HA 0.555 4.664 4.120 -0.018 0.000 0.271 264 V C 0.718 176.619 176.094 -0.322 0.000 1.281 264 V CA -0.220 61.838 62.300 -0.404 0.000 1.120 264 V CB 0.012 31.490 31.823 -0.576 0.000 0.856 264 V HN 0.260 nan 8.190 nan 0.000 0.443 265 I N 2.293 122.704 120.570 -0.265 0.000 2.377 265 I HA 0.416 4.575 4.170 -0.018 0.000 0.293 265 I C -0.297 175.682 176.117 -0.230 0.000 0.987 265 I CA -0.967 60.201 61.300 -0.220 0.000 1.185 265 I CB 1.669 39.558 38.000 -0.185 0.000 1.341 265 I HN 0.078 nan 8.210 nan 0.000 0.455 266 L N 8.999 130.105 121.223 -0.196 0.000 2.313 266 L HA 0.360 4.689 4.340 -0.018 0.000 0.282 266 L C -2.010 174.772 176.870 -0.148 0.000 1.092 266 L CA -1.469 53.263 54.840 -0.179 0.000 0.831 266 L CB 1.056 43.045 42.059 -0.117 0.000 1.159 266 L HN 0.302 nan 8.230 nan 0.000 0.442 267 P HA 0.079 nan 4.420 nan 0.000 0.264 267 P C 0.262 177.506 177.300 -0.092 0.000 1.537 267 P CA -0.170 62.852 63.100 -0.130 0.000 1.189 267 P CB -0.108 31.504 31.700 -0.146 0.000 1.687 268 G N 1.998 110.761 108.800 -0.062 0.000 2.491 268 G HA2 0.151 4.100 3.960 -0.018 0.000 0.238 268 G HA3 0.151 4.100 3.960 -0.018 0.000 0.238 268 G C 1.185 176.068 174.900 -0.028 0.000 1.277 268 G CA -0.560 44.525 45.100 -0.026 0.000 0.851 268 G HN 0.198 nan 8.290 nan 0.000 0.573 269 V N 2.478 122.379 119.914 -0.022 0.000 2.453 269 V HA -0.140 3.970 4.120 -0.018 0.000 0.247 269 V C 2.881 178.970 176.094 -0.009 0.000 1.048 269 V CA 1.308 63.579 62.300 -0.049 0.000 1.049 269 V CB -0.392 31.409 31.823 -0.037 0.000 0.672 269 V HN 0.536 nan 8.190 nan 0.000 0.457 270 V N 0.269 120.217 119.914 0.058 0.000 2.427 270 V HA -0.213 3.896 4.120 -0.018 0.000 0.248 270 V C 2.555 178.639 176.094 -0.017 0.000 1.051 270 V CA 2.155 64.473 62.300 0.031 0.000 1.048 270 V CB -0.823 30.997 31.823 -0.004 0.000 0.666 270 V HN 0.510 nan 8.190 nan 0.000 0.456 271 R N 0.250 120.793 120.500 0.072 0.000 2.080 271 R HA -0.283 4.046 4.340 -0.018 0.000 0.236 271 R C 2.402 178.791 176.300 0.149 0.000 1.137 271 R CA 2.363 58.600 56.100 0.229 0.000 0.943 271 R CB -0.300 30.084 30.300 0.141 0.000 0.846 271 R HN 0.465 nan 8.270 nan 0.000 0.431 272 Q N 0.322 120.129 119.800 0.011 0.000 2.124 272 Q HA -0.055 4.274 4.340 -0.018 0.000 0.202 272 Q C 1.920 177.874 176.000 -0.077 0.000 0.977 272 Q CA 2.292 58.073 55.803 -0.035 0.000 0.850 272 Q CB -0.052 28.632 28.738 -0.091 0.000 0.901 272 Q HN 0.332 nan 8.270 nan 0.000 0.429 273 S N -0.190 115.401 115.700 -0.182 0.000 2.383 273 S HA -0.028 4.431 4.470 -0.018 0.000 0.227 273 S C 1.738 176.283 174.600 -0.092 0.000 1.026 273 S CA 0.993 59.017 58.200 -0.294 0.000 0.981 273 S CB -0.193 62.766 63.200 -0.401 0.000 0.818 273 S HN 0.380 nan 8.310 nan 0.000 0.472 274 L N 0.843 121.926 121.223 -0.234 0.000 2.156 274 L HA -0.005 4.324 4.340 -0.018 0.000 0.208 274 L C 2.168 178.954 176.870 -0.140 0.000 1.095 274 L CA 0.837 55.357 54.840 -0.534 0.000 0.770 274 L CB -0.575 40.834 42.059 -1.083 0.000 0.914 274 L HN 0.279 nan 8.230 nan 0.000 0.439 275 L N -0.422 120.833 121.223 0.055 0.000 2.027 275 L HA -0.194 4.135 4.340 -0.018 0.000 0.206 275 L C 2.266 179.177 176.870 0.068 0.000 1.074 275 L CA 1.072 55.995 54.840 0.138 0.000 0.745 275 L CB -0.537 41.608 42.059 0.143 0.000 0.898 275 L HN 0.246 nan 8.230 nan 0.000 0.433 276 D N -0.347 120.104 120.400 0.085 0.000 2.117 276 D HA -0.229 4.400 4.640 -0.018 0.000 0.197 276 D C 2.142 178.473 176.300 0.052 0.000 0.987 276 D CA 1.307 55.387 54.000 0.134 0.000 0.829 276 D CB -0.100 40.902 40.800 0.336 0.000 0.961 276 D HN 0.244 nan 8.370 nan 0.000 0.460 277 M N 0.450 120.073 119.600 0.038 0.000 2.086 277 M HA -0.142 4.327 4.480 -0.018 0.000 0.261 277 M C 2.005 177.794 176.300 -0.851 0.000 1.067 277 M CA 1.669 56.820 55.300 -0.249 0.000 1.116 277 M CB 0.068 32.629 32.600 -0.064 0.000 1.348 277 M HN 0.005 nan 8.290 nan 0.000 0.407 278 A N -0.516 121.922 122.820 -0.638 0.000 2.015 278 A HA -0.222 4.088 4.320 -0.018 0.000 0.219 278 A C 1.960 179.306 177.584 -0.397 0.000 1.163 278 A CA 1.702 53.310 52.037 -0.714 0.000 0.646 278 A CB -0.776 18.181 19.000 -0.071 0.000 0.806 278 A HN 0.730 nan 8.150 nan 0.000 0.448 279 Q N -0.690 118.988 119.800 -0.204 0.000 2.083 279 Q HA -0.130 4.199 4.340 -0.018 0.000 0.198 279 Q C 1.887 177.837 176.000 -0.084 0.000 0.969 279 Q CA 1.864 57.611 55.803 -0.093 0.000 0.838 279 Q CB -0.195 28.531 28.738 -0.020 0.000 0.900 279 Q HN 0.582 nan 8.270 nan 0.000 0.436 280 T N 0.097 114.581 114.554 -0.116 0.000 2.788 280 T HA -0.146 4.193 4.350 -0.018 0.000 0.268 280 T C 1.025 175.765 174.700 0.067 0.000 1.044 280 T CA 1.133 63.209 62.100 -0.039 0.000 1.139 280 T CB -0.257 68.582 68.868 -0.049 0.000 0.867 280 T HN 0.436 nan 8.240 nan 0.000 0.454 281 W N 0.988 122.246 121.300 -0.070 0.000 2.358 281 W HA 0.200 4.848 4.660 -0.020 0.000 0.303 281 W C 2.085 178.528 176.519 -0.128 0.000 1.208 281 W CA 0.762 58.041 57.345 -0.109 0.000 1.274 281 W CB -1.380 27.973 29.460 -0.180 0.000 1.138 281 W HN 0.451 nan 8.180 nan 0.000 0.515 282 G N 0.556 109.390 108.800 0.058 0.000 2.249 282 G HA2 -0.352 3.597 3.960 -0.018 0.000 0.273 282 G HA3 -0.352 3.597 3.960 -0.018 0.000 0.273 282 G C 0.807 175.704 174.900 -0.004 0.000 1.036 282 G CA 0.711 45.811 45.100 0.001 0.000 0.824 282 G HN 0.418 nan 8.290 nan 0.000 0.504 283 E N -1.502 118.651 120.200 -0.079 0.000 2.364 283 E HA 0.346 4.685 4.350 -0.018 0.000 0.196 283 E C 0.786 177.489 176.600 0.172 0.000 0.990 283 E CA 0.815 57.229 56.400 0.023 0.000 0.886 283 E CB 0.249 29.991 29.700 0.070 0.000 0.866 283 E HN 0.821 nan 8.360 nan 0.000 0.493 284 F N -1.836 118.249 119.950 0.226 0.000 2.745 284 F HA 0.488 5.004 4.527 -0.019 0.000 0.316 284 F C -0.607 175.321 175.800 0.213 0.000 1.155 284 F CA -1.677 56.462 58.000 0.230 0.000 0.937 284 F CB 0.859 40.053 39.000 0.324 0.000 1.361 284 F HN -0.434 nan 8.300 nan 0.000 0.472 285 R N 1.052 121.837 120.500 0.475 0.000 2.491 285 R HA 0.632 4.961 4.340 -0.018 0.000 0.283 285 R C -1.681 174.869 176.300 0.417 0.000 1.072 285 R CA -0.321 55.976 56.100 0.330 0.000 1.048 285 R CB 0.927 31.382 30.300 0.258 0.000 0.983 285 R HN 0.662 nan 8.270 nan 0.000 0.450 286 V N 6.511 126.588 119.914 0.271 0.000 2.409 286 V HA 0.347 4.456 4.120 -0.018 0.000 0.290 286 V C -0.405 175.792 176.094 0.172 0.000 1.017 286 V CA -0.618 61.844 62.300 0.270 0.000 0.841 286 V CB 1.319 33.262 31.823 0.200 0.000 1.003 286 V HN 0.653 nan 8.190 nan 0.000 0.426 287 V N 1.627 121.634 119.914 0.155 0.000 3.102 287 V HA 0.733 4.843 4.120 -0.018 0.000 0.312 287 V C -0.717 175.392 176.094 0.025 0.000 1.135 287 V CA -0.893 61.456 62.300 0.080 0.000 1.022 287 V CB 2.543 34.406 31.823 0.066 0.000 1.056 287 V HN 0.770 nan 8.190 nan 0.000 0.436 288 E N 2.291 122.488 120.200 -0.005 0.000 2.102 288 E HA 0.645 4.984 4.350 -0.018 0.000 0.263 288 E C -0.725 175.852 176.600 -0.038 0.000 0.894 288 E CA -0.519 55.848 56.400 -0.054 0.000 0.746 288 E CB 1.766 31.433 29.700 -0.055 0.000 1.129 288 E HN 0.624 nan 8.360 nan 0.000 0.416 289 R N 2.014 122.484 120.500 -0.049 0.000 2.680 289 R HA 0.267 4.596 4.340 -0.018 0.000 0.269 289 R C -0.975 175.313 176.300 -0.020 0.000 1.026 289 R CA -0.533 55.557 56.100 -0.018 0.000 0.889 289 R CB 1.960 32.263 30.300 0.005 0.000 1.241 289 R HN 0.401 nan 8.270 nan 0.000 0.463 290 T N 3.767 118.328 114.554 0.011 0.000 2.928 290 T HA 0.248 4.588 4.350 -0.018 0.000 0.305 290 T C 0.270 175.004 174.700 0.057 0.000 1.035 290 T CA 0.418 62.535 62.100 0.028 0.000 1.145 290 T CB -0.014 68.885 68.868 0.053 0.000 0.963 290 T HN 0.270 nan 8.240 nan 0.000 0.545 291 I N 3.397 123.990 120.570 0.037 0.000 2.406 291 I HA 0.349 4.508 4.170 -0.018 0.000 0.290 291 I C 0.727 176.887 176.117 0.071 0.000 0.999 291 I CA -0.827 60.511 61.300 0.065 0.000 1.124 291 I CB 1.919 39.878 38.000 -0.068 0.000 1.289 291 I HN 0.630 nan 8.210 nan 0.000 0.441 292 T N 2.509 117.131 114.554 0.113 0.000 2.945 292 T HA 0.365 4.704 4.350 -0.018 0.000 0.286 292 T C 0.994 175.721 174.700 0.046 0.000 1.025 292 T CA -0.903 61.245 62.100 0.079 0.000 1.039 292 T CB 1.768 70.683 68.868 0.078 0.000 1.068 292 T HN 0.353 nan 8.240 nan 0.000 0.497 293 M N 0.712 120.297 119.600 -0.024 0.000 2.279 293 M HA 0.003 4.472 4.480 -0.018 0.000 0.264 293 M C 2.143 178.407 176.300 -0.061 0.000 1.062 293 M CA 1.400 56.599 55.300 -0.169 0.000 1.099 293 M CB -1.163 31.122 32.600 -0.526 0.000 1.394 293 M HN 0.804 nan 8.290 nan 0.000 0.426 294 K N 0.385 120.796 120.400 0.018 0.000 2.057 294 K HA -0.180 4.130 4.320 -0.018 0.000 0.207 294 K C 1.839 178.479 176.600 0.065 0.000 1.049 294 K CA 1.371 57.688 56.287 0.049 0.000 0.931 294 K CB 0.008 32.532 32.500 0.041 0.000 0.714 294 K HN 0.445 nan 8.250 nan 0.000 0.440 295 Q N 0.313 120.174 119.800 0.102 0.000 2.079 295 Q HA -0.151 4.178 4.340 -0.018 0.000 0.200 295 Q C 2.161 178.309 176.000 0.246 0.000 0.974 295 Q CA 1.159 57.055 55.803 0.154 0.000 0.840 295 Q CB -0.065 28.838 28.738 0.276 0.000 0.898 295 Q HN 0.183 nan 8.270 nan 0.000 0.430 296 L N 0.499 121.882 121.223 0.267 0.000 2.056 296 L HA -0.136 4.193 4.340 -0.018 0.000 0.207 296 L C 1.950 178.914 176.870 0.158 0.000 1.078 296 L CA 1.417 56.421 54.840 0.273 0.000 0.749 296 L CB -0.340 41.778 42.059 0.099 0.000 0.901 296 L HN 0.190 nan 8.230 nan 0.000 0.433 297 L N -0.720 120.555 121.223 0.087 0.000 2.012 297 L HA -0.253 4.077 4.340 -0.018 0.000 0.210 297 L C 2.837 179.754 176.870 0.078 0.000 1.073 297 L CA 1.727 56.615 54.840 0.080 0.000 0.748 297 L CB -0.441 41.670 42.059 0.086 0.000 0.891 297 L HN 0.289 nan 8.230 nan 0.000 0.431 298 R N -0.233 120.305 120.500 0.063 0.000 2.081 298 R HA -0.171 4.158 4.340 -0.018 0.000 0.235 298 R C 2.261 178.574 176.300 0.021 0.000 1.131 298 R CA 1.397 57.513 56.100 0.028 0.000 0.960 298 R CB -0.226 30.072 30.300 -0.004 0.000 0.856 298 R HN 0.370 nan 8.270 nan 0.000 0.436 299 A N 0.777 123.627 122.820 0.050 0.000 1.930 299 A HA -0.096 4.213 4.320 -0.018 0.000 0.217 299 A C 2.134 179.776 177.584 0.098 0.000 1.175 299 A CA 0.989 53.060 52.037 0.057 0.000 0.627 299 A CB -0.378 18.724 19.000 0.170 0.000 0.815 299 A HN 0.324 nan 8.150 nan 0.000 0.443 300 L N -0.852 120.440 121.223 0.116 0.000 2.056 300 L HA -0.160 4.170 4.340 -0.018 0.000 0.207 300 L C 2.535 179.449 176.870 0.074 0.000 1.078 300 L CA 1.480 56.379 54.840 0.099 0.000 0.749 300 L CB -0.489 41.627 42.059 0.095 0.000 0.901 300 L HN 0.443 nan 8.230 nan 0.000 0.433 301 E N -0.039 120.198 120.200 0.061 0.000 2.204 301 E HA -0.199 4.141 4.350 -0.018 0.000 0.194 301 E C 1.538 178.157 176.600 0.031 0.000 0.989 301 E CA 0.863 57.291 56.400 0.046 0.000 0.824 301 E CB 0.073 29.797 29.700 0.041 0.000 0.756 301 E HN 0.521 nan 8.360 nan 0.000 0.477 302 E N -0.406 119.807 120.200 0.022 0.000 2.479 302 E HA 0.070 4.410 4.350 -0.018 0.000 0.193 302 E C 0.692 177.297 176.600 0.009 0.000 1.049 302 E CA 0.171 56.573 56.400 0.003 0.000 0.870 302 E CB 0.595 30.281 29.700 -0.024 0.000 0.944 302 E HN 0.305 nan 8.360 nan 0.000 0.492 303 G N 2.199 111.018 108.800 0.031 0.000 2.249 303 G HA2 -0.364 3.586 3.960 -0.018 0.000 0.273 303 G HA3 -0.364 3.586 3.960 -0.018 0.000 0.273 303 G C 0.770 175.689 174.900 0.032 0.000 1.036 303 G CA 0.595 45.718 45.100 0.038 0.000 0.824 303 G HN 0.280 nan 8.290 nan 0.000 0.504 304 R N -1.259 119.262 120.500 0.035 0.000 2.280 304 R HA 0.252 4.581 4.340 -0.018 0.000 0.195 304 R C 1.028 177.391 176.300 0.105 0.000 0.935 304 R CA 0.315 56.431 56.100 0.027 0.000 1.033 304 R CB 0.567 30.845 30.300 -0.038 0.000 0.964 304 R HN 0.346 nan 8.270 nan 0.000 0.489 305 V N 1.413 121.419 119.914 0.154 0.000 2.530 305 V HA 0.137 4.246 4.120 -0.018 0.000 0.282 305 V C 1.030 177.186 176.094 0.102 0.000 1.048 305 V CA 0.046 62.465 62.300 0.197 0.000 0.997 305 V CB 1.541 33.480 31.823 0.194 0.000 0.987 305 V HN 0.230 nan 8.190 nan 0.000 0.477 306 R N 2.301 122.846 120.500 0.075 0.000 2.084 306 R HA 0.311 4.640 4.340 -0.018 0.000 0.209 306 R C -0.023 176.365 176.300 0.147 0.000 1.173 306 R CA 0.376 56.507 56.100 0.052 0.000 1.053 306 R CB 0.469 30.707 30.300 -0.103 0.000 0.948 306 R HN 0.726 nan 8.270 nan 0.000 0.460 307 E N 0.035 120.379 120.200 0.240 0.000 2.331 307 E HA 0.390 4.730 4.350 -0.018 0.000 0.275 307 E C -1.706 175.069 176.600 0.293 0.000 0.895 307 E CA -0.577 56.001 56.400 0.296 0.000 0.753 307 E CB 3.424 33.367 29.700 0.405 0.000 1.216 307 E HN -0.186 nan 8.360 nan 0.000 0.434 308 V N 3.084 123.153 119.914 0.259 0.000 2.638 308 V HA 0.660 4.769 4.120 -0.018 0.000 0.306 308 V C -1.103 175.183 176.094 0.321 0.000 1.052 308 V CA -0.763 61.627 62.300 0.151 0.000 0.885 308 V CB 0.859 32.696 31.823 0.023 0.000 0.999 308 V HN 0.639 nan 8.190 nan 0.000 0.424 309 F N 1.488 121.503 119.950 0.109 0.000 2.686 309 F HA 0.949 5.465 4.527 -0.019 0.000 0.311 309 F C 0.066 175.954 175.800 0.148 0.000 1.128 309 F CA -1.012 57.057 58.000 0.116 0.000 0.946 309 F CB 1.444 40.503 39.000 0.098 0.000 1.336 309 F HN 0.636 nan 8.300 nan 0.000 0.457 310 G N 0.169 109.170 108.800 0.335 0.000 2.417 310 G HA2 0.579 4.528 3.960 -0.018 0.000 0.334 310 G HA3 0.579 4.528 3.960 -0.018 0.000 0.334 310 G C -1.441 173.614 174.900 0.259 0.000 1.150 310 G CA -0.613 44.623 45.100 0.226 0.000 0.923 310 G HN 1.133 nan 8.290 nan 0.000 0.485 311 S N -0.273 115.554 115.700 0.211 0.000 2.536 311 S HA 0.929 5.389 4.470 -0.018 0.000 0.287 311 S C -0.192 174.453 174.600 0.075 0.000 1.101 311 S CA -0.119 58.164 58.200 0.139 0.000 0.950 311 S CB 2.103 65.401 63.200 0.164 0.000 1.056 311 S HN 1.908 nan 8.310 nan 0.000 0.481 312 G N 0.590 109.398 108.800 0.014 0.000 2.466 312 G HA2 0.444 4.394 3.960 -0.018 0.000 0.291 312 G HA3 0.444 4.394 3.960 -0.018 0.000 0.291 312 G C 0.107 175.010 174.900 0.005 0.000 1.460 312 G CA -0.167 44.942 45.100 0.016 0.000 0.791 312 G HN 0.563 nan 8.290 nan 0.000 0.505 313 T N 0.944 115.539 114.554 0.068 0.000 2.746 313 T HA -0.027 4.313 4.350 -0.018 0.000 0.267 313 T C 2.763 177.525 174.700 0.103 0.000 1.039 313 T CA 2.635 64.811 62.100 0.127 0.000 1.142 313 T CB -0.352 68.657 68.868 0.236 0.000 0.866 313 T HN 0.930 nan 8.240 nan 0.000 0.444 314 A N -0.220 122.616 122.820 0.027 0.000 1.877 314 A HA -0.009 4.300 4.320 -0.018 0.000 0.216 314 A C 1.653 179.074 177.584 -0.272 0.000 1.186 314 A CA 0.945 52.926 52.037 -0.092 0.000 0.620 314 A CB -0.598 18.185 19.000 -0.361 0.000 0.822 314 A HN 0.574 nan 8.150 nan 0.000 0.443 315 C N 0.243 119.271 119.300 -0.452 0.000 2.455 315 C HA 0.456 4.905 4.460 -0.018 0.000 0.321 315 C C 1.409 176.236 174.990 -0.271 0.000 1.102 315 C CA -0.937 57.677 59.018 -0.674 0.000 1.413 315 C CB 0.143 27.112 27.740 -1.286 0.000 1.952 315 C HN 0.599 nan 8.230 nan 0.000 0.428 316 Q N 2.582 122.301 119.800 -0.135 0.000 2.062 316 Q HA -0.135 4.194 4.340 -0.018 0.000 0.209 316 Q C 0.780 176.743 176.000 -0.062 0.000 0.996 316 Q CA 1.769 57.524 55.803 -0.080 0.000 0.859 316 Q CB -0.321 28.383 28.738 -0.056 0.000 0.920 316 Q HN 0.890 nan 8.270 nan 0.000 0.415 317 V N -2.419 117.491 119.914 -0.008 0.000 2.577 317 V HA 0.348 4.457 4.120 -0.018 0.000 0.294 317 V C -0.901 175.272 176.094 0.132 0.000 1.052 317 V CA -1.243 61.067 62.300 0.016 0.000 0.891 317 V CB 1.373 33.097 31.823 -0.164 0.000 1.017 317 V HN 0.196 nan 8.190 nan 0.000 0.436 318 C N 8.700 128.113 119.300 0.188 0.000 2.239 318 C HA 0.684 5.133 4.460 -0.018 0.000 0.323 318 C C -2.050 173.109 174.990 0.282 0.000 1.205 318 C CA -1.620 57.554 59.018 0.260 0.000 1.584 318 C CB 0.773 28.595 27.740 0.137 0.000 2.201 318 C HN 0.847 nan 8.230 nan 0.000 0.475 319 P HA 0.179 nan 4.420 nan 0.000 0.271 319 P C -0.838 176.599 177.300 0.230 0.000 1.216 319 P CA 0.268 63.495 63.100 0.210 0.000 0.776 319 P CB 0.932 32.693 31.700 0.103 0.000 0.881 320 V N 4.423 124.466 119.914 0.216 0.000 2.448 320 V HA 0.180 4.290 4.120 -0.018 0.000 0.295 320 V C 1.323 177.513 176.094 0.160 0.000 1.025 320 V CA -0.275 62.135 62.300 0.183 0.000 0.859 320 V CB 1.043 32.934 31.823 0.114 0.000 0.988 320 V HN 0.752 nan 8.190 nan 0.000 0.431 321 H N 4.084 123.168 119.070 0.023 0.000 2.874 321 H HA 0.387 4.931 4.556 -0.018 0.000 0.264 321 H C 0.478 175.755 175.328 -0.086 0.000 1.007 321 H CA -0.347 55.671 56.048 -0.050 0.000 1.207 321 H CB 0.872 30.665 29.762 0.052 0.000 1.487 321 H HN 0.535 nan 8.280 nan 0.000 0.505 322 R N 0.428 120.668 120.500 -0.435 0.000 2.594 322 R HA 0.552 4.882 4.340 -0.018 0.000 0.265 322 R C -2.002 174.201 176.300 -0.162 0.000 1.070 322 R CA -0.582 55.327 56.100 -0.317 0.000 0.909 322 R CB 1.981 32.014 30.300 -0.444 0.000 1.243 322 R HN 0.115 nan 8.270 nan 0.000 0.455 323 I N 4.251 124.779 120.570 -0.071 0.000 2.499 323 I HA 0.296 4.455 4.170 -0.018 0.000 0.288 323 I C -1.078 175.059 176.117 0.034 0.000 1.048 323 I CA -1.049 60.241 61.300 -0.016 0.000 1.062 323 I CB 2.122 40.117 38.000 -0.008 0.000 1.238 323 I HN 0.422 nan 8.210 nan 0.000 0.426 324 L N 8.191 129.442 121.223 0.046 0.000 2.272 324 L HA 0.382 4.712 4.340 -0.018 0.000 0.284 324 L C -1.401 175.550 176.870 0.135 0.000 1.045 324 L CA -0.136 54.746 54.840 0.069 0.000 0.842 324 L CB 0.183 42.263 42.059 0.035 0.000 1.224 324 L HN 0.476 nan 8.230 nan 0.000 0.430 325 Y N 4.830 125.131 120.300 0.002 0.000 2.341 325 Y HA 0.334 4.873 4.550 -0.019 0.000 0.338 325 Y C 0.508 176.416 175.900 0.013 0.000 0.965 325 Y CA -0.818 57.286 58.100 0.006 0.000 1.108 325 Y CB 0.882 39.356 38.460 0.023 0.000 1.180 325 Y HN 0.605 nan 8.280 nan 0.000 0.458 326 K N 5.243 125.349 120.400 -0.490 0.000 3.077 326 K HA -0.305 4.004 4.320 -0.018 0.000 0.264 326 K C -0.493 175.997 176.600 -0.183 0.000 1.008 326 K CA 1.564 57.599 56.287 -0.419 0.000 0.740 326 K CB -1.204 30.943 32.500 -0.589 0.000 1.273 326 K HN 1.083 nan 8.250 nan 0.000 0.477 327 D N -1.303 119.037 120.400 -0.101 0.000 3.012 327 D HA -0.190 4.439 4.640 -0.018 0.000 0.222 327 D C -0.365 175.926 176.300 -0.015 0.000 1.167 327 D CA 1.473 55.448 54.000 -0.042 0.000 0.854 327 D CB -0.311 40.464 40.800 -0.042 0.000 1.107 327 D HN 0.439 nan 8.370 nan 0.000 0.421 328 R N 0.498 120.998 120.500 -0.000 0.000 2.494 328 R HA 0.421 4.750 4.340 -0.018 0.000 0.305 328 R C -0.288 176.051 176.300 0.064 0.000 0.959 328 R CA -0.827 55.294 56.100 0.034 0.000 0.864 328 R CB 1.049 31.377 30.300 0.046 0.000 1.159 328 R HN 0.019 nan 8.270 nan 0.000 0.446 329 N N 3.428 122.163 118.700 0.057 0.000 2.488 329 N HA 0.211 4.940 4.740 -0.018 0.000 0.274 329 N C -0.727 174.831 175.510 0.081 0.000 1.111 329 N CA 0.086 53.173 53.050 0.062 0.000 0.974 329 N CB 1.276 39.796 38.487 0.054 0.000 1.089 329 N HN 0.323 nan 8.380 nan 0.000 0.465 330 L N 2.645 123.916 121.223 0.079 0.000 2.377 330 L HA 0.219 4.548 4.340 -0.018 0.000 0.270 330 L C -0.137 176.775 176.870 0.070 0.000 0.991 330 L CA -0.815 54.075 54.840 0.084 0.000 0.851 330 L CB 0.969 43.074 42.059 0.076 0.000 1.218 330 L HN 0.492 nan 8.230 nan 0.000 0.420 331 H N 4.598 123.688 119.070 0.032 0.000 2.767 331 H HA 0.330 4.875 4.556 -0.018 0.000 0.316 331 H C -0.506 174.853 175.328 0.053 0.000 1.059 331 H CA -0.147 55.922 56.048 0.035 0.000 1.461 331 H CB 0.742 30.535 29.762 0.053 0.000 1.475 331 H HN 0.290 nan 8.280 nan 0.000 0.531 332 I N 8.645 128.883 120.570 -0.553 0.000 2.307 332 I HA 0.162 4.321 4.170 -0.018 0.000 0.289 332 I C -1.907 173.935 176.117 -0.460 0.000 1.021 332 I CA -2.918 58.193 61.300 -0.314 0.000 1.224 332 I CB 1.316 39.232 38.000 -0.139 0.000 1.376 332 I HN 0.668 nan 8.210 nan 0.000 0.470 333 P HA 0.004 nan 4.420 nan 0.000 0.279 333 P C 0.971 178.309 177.300 0.064 0.000 1.451 333 P CA 0.291 63.406 63.100 0.026 0.000 0.783 333 P CB -0.134 31.636 31.700 0.118 0.000 1.490 334 T N 0.366 114.945 114.554 0.041 0.000 2.635 334 T HA -0.157 4.183 4.350 -0.018 0.000 0.267 334 T C 1.801 176.550 174.700 0.082 0.000 1.040 334 T CA 1.509 63.663 62.100 0.090 0.000 1.156 334 T CB -0.374 68.560 68.868 0.110 0.000 0.863 334 T HN 0.104 nan 8.240 nan 0.000 0.430 335 M N 0.836 120.487 119.600 0.083 0.000 2.394 335 M HA 0.089 4.558 4.480 -0.018 0.000 0.264 335 M C 1.716 178.054 176.300 0.064 0.000 1.073 335 M CA 1.092 56.428 55.300 0.060 0.000 1.111 335 M CB -1.068 31.563 32.600 0.052 0.000 1.401 335 M HN 0.209 nan 8.290 nan 0.000 0.448 336 E N 0.235 120.494 120.200 0.098 0.000 2.478 336 E HA 0.039 4.379 4.350 -0.018 0.000 0.194 336 E C 0.746 177.384 176.600 0.064 0.000 1.045 336 E CA 0.251 56.702 56.400 0.085 0.000 0.868 336 E CB 0.001 29.773 29.700 0.121 0.000 0.885 336 E HN 0.353 nan 8.360 nan 0.000 0.505 337 N N -0.224 118.515 118.700 0.065 0.000 2.321 337 N HA 0.180 4.909 4.740 -0.018 0.000 0.242 337 N C 0.464 176.001 175.510 0.046 0.000 1.141 337 N CA 0.659 53.743 53.050 0.058 0.000 0.864 337 N CB 1.445 39.978 38.487 0.076 0.000 1.100 337 N HN 0.233 nan 8.380 nan 0.000 0.510 338 G N 1.529 110.345 108.800 0.027 0.000 2.472 338 G HA2 -0.181 3.768 3.960 -0.018 0.000 0.217 338 G HA3 -0.181 3.768 3.960 -0.018 0.000 0.217 338 G C -2.348 172.542 174.900 -0.016 0.000 2.125 338 G CA -0.599 44.502 45.100 0.003 0.000 1.637 338 G HN 0.250 nan 8.290 nan 0.000 0.548 339 P HA 0.332 nan 4.420 nan 0.000 0.274 339 P C 0.511 177.784 177.300 -0.046 0.000 1.470 339 P CA 0.267 63.357 63.100 -0.015 0.000 1.001 339 P CB 1.432 33.116 31.700 -0.027 0.000 1.332 340 E N 1.954 122.144 120.200 -0.017 0.000 2.048 340 E HA -0.241 4.099 4.350 -0.018 0.000 0.202 340 E C 1.465 177.994 176.600 -0.118 0.000 1.021 340 E CA 1.260 57.634 56.400 -0.044 0.000 0.825 340 E CB -0.103 29.602 29.700 0.007 0.000 0.756 340 E HN 0.271 nan 8.360 nan 0.000 0.454 341 L N 0.724 121.853 121.223 -0.155 0.000 2.056 341 L HA -0.101 4.228 4.340 -0.018 0.000 0.207 341 L C 2.132 178.775 176.870 -0.378 0.000 1.078 341 L CA 1.424 56.046 54.840 -0.363 0.000 0.749 341 L CB -0.299 41.397 42.059 -0.604 0.000 0.901 341 L HN 0.251 nan 8.230 nan 0.000 0.433 342 I N -1.067 119.306 120.570 -0.329 0.000 2.226 342 I HA -0.336 3.823 4.170 -0.018 0.000 0.245 342 I C 2.328 178.354 176.117 -0.152 0.000 1.100 342 I CA 1.363 62.459 61.300 -0.340 0.000 1.374 342 I CB -0.325 37.462 38.000 -0.355 0.000 1.057 342 I HN 0.248 nan 8.210 nan 0.000 0.413 343 L N 0.067 121.211 121.223 -0.132 0.000 2.141 343 L HA -0.183 4.146 4.340 -0.018 0.000 0.209 343 L C 2.744 179.581 176.870 -0.055 0.000 1.094 343 L CA 1.141 55.930 54.840 -0.085 0.000 0.763 343 L CB -0.491 41.517 42.059 -0.085 0.000 0.908 343 L HN 0.209 nan 8.230 nan 0.000 0.437 344 R N -0.144 120.299 120.500 -0.095 0.000 2.073 344 R HA -0.129 4.200 4.340 -0.018 0.000 0.229 344 R C 2.357 178.719 176.300 0.103 0.000 1.120 344 R CA 1.348 57.399 56.100 -0.083 0.000 0.967 344 R CB -0.222 29.928 30.300 -0.249 0.000 0.862 344 R HN 0.206 nan 8.270 nan 0.000 0.436 345 F N 0.701 120.699 119.950 0.079 0.000 2.134 345 F HA -0.220 4.296 4.527 -0.018 0.000 0.299 345 F C 2.685 178.491 175.800 0.009 0.000 1.097 345 F CA 1.023 59.065 58.000 0.069 0.000 1.264 345 F CB -0.016 38.929 39.000 -0.093 0.000 1.001 345 F HN 0.177 nan 8.300 nan 0.000 0.479 346 Q N 0.449 120.348 119.800 0.165 0.000 2.050 346 Q HA -0.260 4.070 4.340 -0.018 0.000 0.202 346 Q C 2.235 178.283 176.000 0.079 0.000 0.980 346 Q CA 1.746 57.598 55.803 0.083 0.000 0.840 346 Q CB -0.119 28.642 28.738 0.039 0.000 0.898 346 Q HN 0.247 nan 8.270 nan 0.000 0.424 347 K N 0.522 120.966 120.400 0.073 0.000 2.026 347 K HA -0.198 4.111 4.320 -0.018 0.000 0.208 347 K C 1.693 178.346 176.600 0.089 0.000 1.048 347 K CA 1.594 57.916 56.287 0.059 0.000 0.929 347 K CB 0.034 32.551 32.500 0.028 0.000 0.713 347 K HN 0.208 nan 8.250 nan 0.000 0.439 348 E N 0.539 120.826 120.200 0.145 0.000 2.150 348 E HA -0.142 4.197 4.350 -0.018 0.000 0.193 348 E C 2.124 178.811 176.600 0.145 0.000 0.985 348 E CA 0.740 57.247 56.400 0.179 0.000 0.814 348 E CB 0.041 29.929 29.700 0.313 0.000 0.752 348 E HN 0.317 nan 8.360 nan 0.000 0.466 349 L N 0.677 121.971 121.223 0.119 0.000 2.072 349 L HA -0.159 4.170 4.340 -0.018 0.000 0.205 349 L C 2.311 179.140 176.870 -0.069 0.000 1.079 349 L CA 1.141 55.985 54.840 0.006 0.000 0.752 349 L CB -0.109 41.898 42.059 -0.088 0.000 0.906 349 L HN -0.006 nan 8.230 nan 0.000 0.436 350 K N -0.167 120.240 120.400 0.011 0.000 2.148 350 K HA -0.173 4.136 4.320 -0.018 0.000 0.204 350 K C 1.948 178.636 176.600 0.145 0.000 1.050 350 K CA 1.174 57.527 56.287 0.110 0.000 0.942 350 K CB 0.028 32.610 32.500 0.136 0.000 0.724 350 K HN 0.321 nan 8.250 nan 0.000 0.446 351 E N 0.387 120.641 120.200 0.091 0.000 2.106 351 E HA -0.144 4.196 4.350 -0.018 0.000 0.192 351 E C 1.918 178.571 176.600 0.089 0.000 0.984 351 E CA 0.937 57.393 56.400 0.093 0.000 0.806 351 E CB 0.024 29.772 29.700 0.080 0.000 0.750 351 E HN 0.286 nan 8.360 nan 0.000 0.458 352 I N 0.842 121.450 120.570 0.064 0.000 2.277 352 I HA -0.244 3.916 4.170 -0.018 0.000 0.243 352 I C 2.389 178.529 176.117 0.038 0.000 1.094 352 I CA 1.005 62.354 61.300 0.081 0.000 1.393 352 I CB -0.106 37.948 38.000 0.090 0.000 1.078 352 I HN 0.056 nan 8.210 nan 0.000 0.417 353 Q N -0.155 119.550 119.800 -0.158 0.000 2.079 353 Q HA -0.175 4.154 4.340 -0.018 0.000 0.200 353 Q C 1.366 177.079 176.000 -0.480 0.000 0.974 353 Q CA 1.600 57.074 55.803 -0.549 0.000 0.840 353 Q CB -0.051 27.843 28.738 -1.406 0.000 0.898 353 Q HN 0.537 nan 8.270 nan 0.000 0.430 354 Y N -0.752 119.478 120.300 -0.116 0.000 2.470 354 Y HA 0.231 4.764 4.550 -0.028 0.000 0.284 354 Y C 1.210 177.140 175.900 0.051 0.000 1.188 354 Y CA 0.259 58.368 58.100 0.014 0.000 1.269 354 Y CB 0.633 39.106 38.460 0.021 0.000 1.094 354 Y HN 0.189 nan 8.280 nan 0.000 0.518 355 G N 0.397 109.282 108.800 0.143 0.000 2.176 355 G HA2 -0.283 3.666 3.960 -0.018 0.000 0.252 355 G HA3 -0.283 3.666 3.960 -0.018 0.000 0.252 355 G C 0.781 175.750 174.900 0.114 0.000 1.024 355 G CA 0.606 45.782 45.100 0.127 0.000 0.755 355 G HN 0.334 nan 8.290 nan 0.000 0.507 356 I N -0.664 119.975 120.570 0.115 0.000 2.500 356 I HA 0.145 4.304 4.170 -0.018 0.000 0.252 356 I C 1.589 177.751 176.117 0.076 0.000 1.142 356 I CA 1.120 62.473 61.300 0.087 0.000 1.451 356 I CB -0.374 37.673 38.000 0.079 0.000 1.093 356 I HN 0.352 nan 8.210 nan 0.000 0.430 357 R N 1.295 121.848 120.500 0.089 0.000 2.513 357 R HA 0.589 4.918 4.340 -0.018 0.000 0.301 357 R C -0.855 175.512 176.300 0.113 0.000 0.968 357 R CA -0.411 55.742 56.100 0.089 0.000 0.872 357 R CB 2.091 32.448 30.300 0.094 0.000 1.177 357 R HN 0.054 nan 8.270 nan 0.000 0.444 358 A N 4.057 126.932 122.820 0.092 0.000 2.450 358 A HA 0.266 4.575 4.320 -0.018 0.000 0.255 358 A C -0.735 176.920 177.584 0.119 0.000 1.096 358 A CA 0.146 52.242 52.037 0.098 0.000 0.778 358 A CB 0.311 19.344 19.000 0.055 0.000 1.031 358 A HN 0.796 nan 8.150 nan 0.000 0.494 359 H N 0.779 119.879 119.070 0.049 0.000 3.012 359 H HA 0.222 4.768 4.556 -0.016 0.000 0.367 359 H C 0.219 175.595 175.328 0.080 0.000 1.211 359 H CA -0.361 55.694 56.048 0.012 0.000 1.139 359 H CB 1.708 31.463 29.762 -0.011 0.000 1.838 359 H HN 0.839 nan 8.280 nan 0.000 0.550 360 E N 2.000 122.189 120.200 -0.019 0.000 2.268 360 E HA -0.138 4.202 4.350 -0.018 0.000 0.195 360 E C 0.908 177.799 176.600 0.486 0.000 0.995 360 E CA 0.691 57.176 56.400 0.142 0.000 0.836 360 E CB 0.247 29.923 29.700 -0.041 0.000 0.763 360 E HN 0.502 nan 8.360 nan 0.000 0.491 361 W N 0.309 121.896 121.300 0.478 0.000 2.519 361 W HA 0.023 4.672 4.660 -0.018 0.000 0.266 361 W C 0.587 177.281 176.519 0.292 0.000 1.253 361 W CA 0.307 57.834 57.345 0.303 0.000 1.274 361 W CB -0.150 29.350 29.460 0.067 0.000 1.114 361 W HN 0.028 nan 8.180 nan 0.000 0.596 362 M N -0.025 119.901 119.600 0.543 0.000 2.188 362 M HA 0.166 4.635 4.480 -0.018 0.000 0.357 362 M C -0.859 175.690 176.300 0.416 0.000 1.204 362 M CA -1.218 54.323 55.300 0.402 0.000 1.095 362 M CB 0.166 32.958 32.600 0.319 0.000 1.604 362 M HN -0.190 nan 8.290 nan 0.000 0.464 363 F N 5.960 125.969 119.950 0.099 0.000 2.361 363 F HA 0.562 5.077 4.527 -0.020 0.000 0.364 363 F C -2.359 173.468 175.800 0.044 0.000 1.117 363 F CA -2.371 55.648 58.000 0.032 0.000 1.071 363 F CB 1.181 39.986 39.000 -0.325 0.000 1.188 363 F HN 0.343 nan 8.300 nan 0.000 0.464 364 P HA 0.170 nan 4.420 nan 0.000 0.276 364 P C -0.665 176.383 177.300 -0.420 0.000 1.230 364 P CA -0.043 62.904 63.100 -0.256 0.000 0.776 364 P CB 1.244 32.840 31.700 -0.172 0.000 0.888 365 V N 0.000 119.809 119.914 -0.175 0.000 2.409 365 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 365 V CA 0.000 62.232 62.300 -0.113 0.000 1.235 365 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556