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 3gt0_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKQIGFIGCG NXGXAXIGGX INKNIVSSNQ IICSDLNTAN LKNASEKYGL DATA SEQUENCE TTTTDNNEVA KNADILILSI KPDLYASIIX XXKEIIKNDA IIVTIAAGKS DATA SEQUENCE IESTENAFNK KVKVVRVXPN TPALVGEGXS ALCPNEXVTE KDLEDVLNIF DATA SEQUENCE NSFGQTEIVS EKLXDVVTSV SGSSPAYVYX IIEAXADAAV LDGXPRNQAY DATA SEQUENCE KFAAQAVLGS AKXVLETGI 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.297 176.300 -0.004 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 3 K N 1.027 121.422 120.400 -0.007 0.000 2.295 3 K HA 0.255 4.575 4.320 -0.000 0.000 0.270 3 K C 0.453 177.047 176.600 -0.010 0.000 1.011 3 K CA -0.255 56.025 56.287 -0.012 0.000 0.953 3 K CB 0.654 33.143 32.500 -0.018 0.000 0.956 3 K HN 0.194 nan 8.250 nan 0.000 0.477 4 Q N 2.144 121.936 119.800 -0.014 0.000 2.267 4 Q HA 0.311 4.651 4.340 -0.000 0.000 0.255 4 Q C 0.106 176.089 176.000 -0.030 0.000 0.923 4 Q CA -0.329 55.467 55.803 -0.011 0.000 0.925 4 Q CB 0.984 29.718 28.738 -0.008 0.000 1.195 4 Q HN 0.343 nan 8.270 nan 0.000 0.417 5 I N 1.312 121.868 120.570 -0.024 0.000 2.404 5 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 5 I C 0.585 176.652 176.117 -0.083 0.000 0.992 5 I CA -0.571 60.678 61.300 -0.085 0.000 1.149 5 I CB 1.299 39.264 38.000 -0.058 0.000 1.315 5 I HN 0.490 nan 8.210 nan 0.000 0.446 6 G N 5.490 114.170 108.800 -0.200 0.000 2.470 6 G HA2 0.683 4.643 3.960 -0.000 0.000 0.320 6 G HA3 0.683 4.643 3.960 -0.000 0.000 0.320 6 G C -1.556 173.166 174.900 -0.296 0.000 1.245 6 G CA -0.272 44.756 45.100 -0.121 0.000 0.935 6 G HN 0.287 nan 8.290 nan 0.000 0.476 7 F N 1.843 121.789 119.950 -0.007 0.000 2.427 7 F HA 0.438 4.965 4.527 -0.000 0.000 0.348 7 F C 0.377 176.173 175.800 -0.007 0.000 1.125 7 F CA -0.672 57.323 58.000 -0.007 0.000 0.989 7 F CB 2.103 41.091 39.000 -0.020 0.000 1.165 7 F HN 0.175 nan 8.300 nan 0.000 0.442 8 I N 3.972 124.615 120.570 0.120 0.000 2.287 8 I HA 0.555 4.725 4.170 -0.000 0.000 0.290 8 I C 0.347 176.512 176.117 0.080 0.000 1.069 8 I CA -0.324 61.016 61.300 0.067 0.000 1.237 8 I CB 0.450 38.451 38.000 0.001 0.000 1.418 8 I HN 0.775 nan 8.210 nan 0.000 0.481 9 G N 4.700 113.550 108.800 0.084 0.000 3.367 9 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.686 9 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.686 9 G C -0.483 174.464 174.900 0.079 0.000 1.146 9 G CA -0.531 44.614 45.100 0.074 0.000 0.913 9 G HN 0.921 nan 8.290 nan 0.000 0.554 10 C N 2.220 121.533 119.300 0.022 0.000 3.158 10 C HA 0.803 5.263 4.460 -0.000 0.000 0.228 10 C C 1.335 176.301 174.990 -0.041 0.000 2.110 10 C CA 0.195 59.188 59.018 -0.042 0.000 1.407 10 C CB -0.175 27.523 27.740 -0.069 0.000 2.635 10 C HN 1.735 nan 8.230 nan 0.000 0.509 11 G N 1.651 110.438 108.800 -0.022 0.000 2.546 11 G HA2 0.361 4.321 3.960 -0.000 0.000 0.239 11 G HA3 0.361 4.321 3.960 -0.000 0.000 0.239 11 G C 0.209 175.085 174.900 -0.039 0.000 1.476 11 G CA -0.365 44.722 45.100 -0.021 0.000 1.064 11 G HN 0.586 nan 8.290 nan 0.000 0.561 19 G N 1.478 109.990 108.800 -0.479 0.000 2.440 19 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.218 19 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.218 19 G C 1.014 175.882 174.900 -0.054 0.000 1.154 19 G CA 0.949 45.944 45.100 -0.176 0.000 0.767 19 G HN 0.436 nan 8.290 nan 0.000 0.552 23 N N 2.116 120.828 118.700 0.019 0.000 2.149 23 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 23 N C 1.399 176.924 175.510 0.024 0.000 1.019 23 N CA 1.590 54.661 53.050 0.034 0.000 0.857 23 N CB 0.205 38.720 38.487 0.048 0.000 0.997 23 N HN 0.095 nan 8.380 nan 0.000 0.426 24 K N 0.310 120.721 120.400 0.019 0.000 2.417 24 K HA 0.078 4.398 4.320 -0.000 0.000 0.196 24 K C 0.255 176.858 176.600 0.005 0.000 1.023 24 K CA -0.073 56.221 56.287 0.010 0.000 1.122 24 K CB -0.260 32.242 32.500 0.004 0.000 0.850 24 K HN 0.216 nan 8.250 nan 0.000 0.521 25 N N 0.926 119.630 118.700 0.007 0.000 2.735 25 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 25 N C 0.330 175.841 175.510 0.002 0.000 1.083 25 N CA 0.311 53.364 53.050 0.005 0.000 0.703 25 N CB -1.554 36.937 38.487 0.006 0.000 1.005 25 N HN 0.251 nan 8.380 nan 0.000 0.550 26 I N -1.670 118.899 120.570 -0.000 0.000 2.406 26 I HA -0.063 4.107 4.170 -0.000 0.000 0.249 26 I C 1.043 177.161 176.117 0.001 0.000 1.122 26 I CA 1.102 62.401 61.300 -0.002 0.000 1.431 26 I CB -0.003 37.995 38.000 -0.004 0.000 1.087 26 I HN 0.226 nan 8.210 nan 0.000 0.424 27 V N -3.549 116.366 119.914 0.002 0.000 3.159 27 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 27 V C -0.463 175.633 176.094 0.002 0.000 1.190 27 V CA -0.907 61.395 62.300 0.004 0.000 1.037 27 V CB 1.601 33.431 31.823 0.011 0.000 1.060 27 V HN 0.003 nan 8.190 nan 0.000 0.437 28 S N 0.745 116.449 115.700 0.007 0.000 2.654 28 S HA 0.409 4.879 4.470 -0.000 0.000 0.283 28 S C 1.375 175.982 174.600 0.012 0.000 1.180 28 S CA -0.006 58.200 58.200 0.010 0.000 1.021 28 S CB 1.438 64.645 63.200 0.013 0.000 1.018 28 S HN 1.585 nan 8.310 nan 0.000 0.532 29 S N 1.672 117.382 115.700 0.018 0.000 2.419 29 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 29 S C 1.410 176.028 174.600 0.030 0.000 1.019 29 S CA 1.468 59.683 58.200 0.025 0.000 0.982 29 S CB -0.819 62.413 63.200 0.053 0.000 0.789 29 S HN 0.843 nan 8.310 nan 0.000 0.490 30 N N 1.307 120.023 118.700 0.026 0.000 2.575 30 N HA -0.066 4.674 4.740 -0.000 0.000 0.192 30 N C 0.948 176.472 175.510 0.023 0.000 1.200 30 N CA 0.480 53.544 53.050 0.024 0.000 0.897 30 N CB -0.532 37.967 38.487 0.019 0.000 0.990 30 N HN 0.687 nan 8.380 nan 0.000 0.449 31 Q N -0.173 119.642 119.800 0.024 0.000 2.194 31 Q HA 0.403 4.743 4.340 -0.000 0.000 0.214 31 Q C -0.355 175.667 176.000 0.038 0.000 0.838 31 Q CA -0.009 55.809 55.803 0.024 0.000 0.972 31 Q CB 0.940 29.688 28.738 0.017 0.000 1.131 31 Q HN 0.396 nan 8.270 nan 0.000 0.498 32 I N 0.806 121.408 120.570 0.053 0.000 2.465 32 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 32 I C -0.865 175.308 176.117 0.093 0.000 1.014 32 I CA -0.951 60.407 61.300 0.097 0.000 1.093 32 I CB 2.083 40.150 38.000 0.112 0.000 1.267 32 I HN -0.002 nan 8.210 nan 0.000 0.431 33 I N 6.520 127.161 120.570 0.117 0.000 2.545 33 I HA 0.650 4.820 4.170 -0.000 0.000 0.292 33 I C -0.861 175.345 176.117 0.148 0.000 1.040 33 I CA -0.285 61.074 61.300 0.098 0.000 1.068 33 I CB 1.474 39.510 38.000 0.059 0.000 1.251 33 I HN 0.899 nan 8.210 nan 0.000 0.424 34 C N 4.098 123.467 119.300 0.114 0.000 2.797 34 C HA 0.942 5.402 4.460 -0.000 0.000 0.306 34 C C -0.200 174.835 174.990 0.075 0.000 1.207 34 C CA -0.393 58.701 59.018 0.127 0.000 1.507 34 C CB 0.777 28.579 27.740 0.103 0.000 2.028 34 C HN 0.838 nan 8.230 nan 0.000 0.475 35 S N 0.697 116.442 115.700 0.074 0.000 2.634 35 S HA 0.891 5.361 4.470 -0.000 0.000 0.296 35 S C -1.433 173.192 174.600 0.041 0.000 1.104 35 S CA -0.268 57.959 58.200 0.045 0.000 0.920 35 S CB 1.956 65.175 63.200 0.033 0.000 1.111 35 S HN 1.078 nan 8.310 nan 0.000 0.493 36 D N -0.958 119.456 120.400 0.025 0.000 2.663 36 D HA 0.330 4.970 4.640 -0.000 0.000 0.233 36 D C 0.077 176.384 176.300 0.012 0.000 1.240 36 D CA -0.655 53.356 54.000 0.019 0.000 0.774 36 D CB 1.456 42.265 40.800 0.015 0.000 1.443 36 D HN 0.403 nan 8.370 nan 0.000 0.441 37 L N 2.056 123.285 121.223 0.010 0.000 2.395 37 L HA 0.265 4.605 4.340 -0.000 0.000 0.218 37 L C 0.217 177.090 176.870 0.006 0.000 1.130 37 L CA 0.963 55.807 54.840 0.007 0.000 0.826 37 L CB -0.263 41.801 42.059 0.007 0.000 0.941 37 L HN 0.399 nan 8.230 nan 0.000 0.451 38 N N -0.975 117.729 118.700 0.006 0.000 2.437 38 N HA 0.026 4.766 4.740 -0.000 0.000 0.259 38 N C 0.574 176.084 175.510 0.001 0.000 0.983 38 N CA 0.151 53.202 53.050 0.003 0.000 0.937 38 N CB 1.556 40.044 38.487 0.003 0.000 1.122 38 N HN 0.004 nan 8.380 nan 0.000 0.499 39 T N 2.563 117.117 114.554 -0.000 0.000 2.759 39 T HA -0.145 4.204 4.350 -0.000 0.000 0.269 39 T C 1.761 176.458 174.700 -0.005 0.000 1.042 39 T CA 1.776 63.875 62.100 -0.001 0.000 1.140 39 T CB -0.018 68.849 68.868 -0.002 0.000 0.864 39 T HN 0.720 nan 8.240 nan 0.000 0.455 40 A N 1.631 124.447 122.820 -0.007 0.000 1.933 40 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 40 A C 2.105 179.681 177.584 -0.014 0.000 1.175 40 A CA 1.820 53.850 52.037 -0.011 0.000 0.628 40 A CB -0.744 18.249 19.000 -0.011 0.000 0.814 40 A HN 0.645 nan 8.150 nan 0.000 0.444 41 N N -0.204 118.490 118.700 -0.010 0.000 2.142 41 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 41 N C 1.637 177.140 175.510 -0.011 0.000 1.023 41 N CA 1.173 54.215 53.050 -0.012 0.000 0.852 41 N CB -0.253 38.229 38.487 -0.008 0.000 0.998 41 N HN 0.414 nan 8.380 nan 0.000 0.424 42 L N 1.293 122.514 121.223 -0.005 0.000 2.046 42 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 42 L C 2.528 179.395 176.870 -0.004 0.000 1.077 42 L CA 1.226 56.066 54.840 -0.000 0.000 0.747 42 L CB -0.339 41.723 42.059 0.004 0.000 0.896 42 L HN 0.198 nan 8.230 nan 0.000 0.432 43 K N 0.287 120.681 120.400 -0.010 0.000 2.063 43 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 43 K C 1.943 178.527 176.600 -0.027 0.000 1.048 43 K CA 1.882 58.160 56.287 -0.016 0.000 0.928 43 K CB -0.046 32.444 32.500 -0.017 0.000 0.713 43 K HN 0.143 nan 8.250 nan 0.000 0.442 44 N N 0.242 118.923 118.700 -0.031 0.000 2.188 44 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 44 N C 1.436 176.912 175.510 -0.056 0.000 1.018 44 N CA 1.535 54.554 53.050 -0.051 0.000 0.858 44 N CB -0.146 38.314 38.487 -0.046 0.000 0.989 44 N HN 0.292 nan 8.380 nan 0.000 0.426 45 A N -0.616 122.195 122.820 -0.016 0.000 1.898 45 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 45 A C 2.367 179.976 177.584 0.041 0.000 1.181 45 A CA 1.877 53.938 52.037 0.040 0.000 0.620 45 A CB -1.214 17.803 19.000 0.028 0.000 0.819 45 A HN 0.395 nan 8.150 nan 0.000 0.442 46 S N -0.461 115.246 115.700 0.011 0.000 2.356 46 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 46 S C 1.911 176.500 174.600 -0.018 0.000 1.032 46 S CA 1.748 59.953 58.200 0.009 0.000 1.005 46 S CB -0.356 62.845 63.200 0.002 0.000 0.867 46 S HN 0.645 nan 8.310 nan 0.000 0.449 47 E N 0.316 120.488 120.200 -0.047 0.000 2.107 47 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 47 E C 2.206 178.730 176.600 -0.127 0.000 0.982 47 E CA 0.788 57.146 56.400 -0.070 0.000 0.809 47 E CB -0.052 29.609 29.700 -0.066 0.000 0.756 47 E HN 0.458 nan 8.360 nan 0.000 0.459 48 K N -0.307 119.965 120.400 -0.214 0.000 2.076 48 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 48 K C 1.052 177.349 176.600 -0.506 0.000 1.051 48 K CA 1.062 57.085 56.287 -0.440 0.000 0.949 48 K CB 0.227 32.304 32.500 -0.704 0.000 0.726 48 K HN 0.107 nan 8.250 nan 0.000 0.443 49 Y N -1.439 118.835 120.300 -0.043 0.000 2.430 49 Y HA 0.269 4.819 4.550 -0.000 0.000 0.254 49 Y C 1.188 177.072 175.900 -0.026 0.000 1.088 49 Y CA 0.173 58.249 58.100 -0.040 0.000 1.267 49 Y CB 1.180 39.605 38.460 -0.058 0.000 1.204 49 Y HN 0.257 nan 8.280 nan 0.000 0.515 50 G N 0.989 109.843 108.800 0.090 0.000 2.148 50 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 50 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 50 G C 0.036 174.973 174.900 0.061 0.000 0.981 50 G CA 0.273 45.407 45.100 0.055 0.000 0.670 50 G HN 0.295 nan 8.290 nan 0.000 0.528 51 L N -1.101 120.171 121.223 0.082 0.000 2.476 51 L HA 0.773 5.113 4.340 -0.000 0.000 0.255 51 L C 0.731 177.628 176.870 0.046 0.000 1.218 51 L CA -0.490 54.386 54.840 0.061 0.000 0.819 51 L CB -0.552 41.542 42.059 0.059 0.000 1.119 51 L HN 0.035 nan 8.230 nan 0.000 0.485 52 T N 0.735 115.314 114.554 0.043 0.000 2.834 52 T HA 0.444 4.794 4.350 -0.000 0.000 0.298 52 T C 0.353 175.076 174.700 0.039 0.000 0.966 52 T CA 0.041 62.163 62.100 0.036 0.000 1.141 52 T CB -0.115 68.773 68.868 0.034 0.000 0.905 52 T HN 0.970 nan 8.240 nan 0.000 0.535 53 T N -0.076 114.496 114.554 0.031 0.000 2.912 53 T HA 0.776 5.126 4.350 -0.000 0.000 0.288 53 T C -0.344 174.370 174.700 0.024 0.000 1.030 53 T CA -0.883 61.234 62.100 0.029 0.000 1.020 53 T CB 2.164 71.046 68.868 0.022 0.000 1.056 53 T HN 0.554 nan 8.240 nan 0.000 0.480 54 T N -0.360 114.209 114.554 0.025 0.000 2.889 54 T HA 0.504 4.854 4.350 -0.000 0.000 0.315 54 T C 0.842 175.552 174.700 0.017 0.000 1.291 54 T CA 0.005 62.116 62.100 0.019 0.000 1.028 54 T CB 1.536 70.416 68.868 0.020 0.000 1.235 54 T HN 0.960 nan 8.240 nan 0.000 0.491 55 T N -0.375 114.186 114.554 0.012 0.000 3.107 55 T HA 0.247 4.597 4.350 -0.000 0.000 0.249 55 T C 0.206 174.910 174.700 0.008 0.000 1.096 55 T CA 0.028 62.133 62.100 0.009 0.000 1.012 55 T CB -0.087 68.784 68.868 0.006 0.000 0.977 55 T HN 0.464 nan 8.240 nan 0.000 0.527 56 D N 1.198 121.604 120.400 0.009 0.000 2.414 56 D HA 0.319 4.959 4.640 -0.000 0.000 0.232 56 D C 0.648 176.953 176.300 0.009 0.000 1.070 56 D CA -0.710 53.294 54.000 0.007 0.000 0.839 56 D CB 0.787 41.591 40.800 0.007 0.000 1.079 56 D HN -0.175 nan 8.370 nan 0.000 0.521 57 N N 2.892 121.595 118.700 0.005 0.000 2.364 57 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 57 N C 0.803 176.317 175.510 0.007 0.000 1.022 57 N CA 0.657 53.709 53.050 0.004 0.000 0.883 57 N CB -0.063 38.419 38.487 -0.009 0.000 0.965 57 N HN 0.562 nan 8.380 nan 0.000 0.438 58 N N 0.566 119.270 118.700 0.006 0.000 2.270 58 N HA -0.095 4.645 4.740 -0.000 0.000 0.181 58 N C 1.575 177.092 175.510 0.012 0.000 1.016 58 N CA 0.420 53.475 53.050 0.009 0.000 0.870 58 N CB 0.053 38.544 38.487 0.006 0.000 0.979 58 N HN 0.372 nan 8.380 nan 0.000 0.431 59 E N 0.791 120.998 120.200 0.012 0.000 2.106 59 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 59 E C 1.644 178.254 176.600 0.017 0.000 0.984 59 E CA 0.699 57.108 56.400 0.014 0.000 0.806 59 E CB 0.235 29.943 29.700 0.014 0.000 0.750 59 E HN 0.102 nan 8.360 nan 0.000 0.458 60 V N 1.116 121.042 119.914 0.020 0.000 2.295 60 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 60 V C 2.417 178.518 176.094 0.012 0.000 1.049 60 V CA 1.908 64.221 62.300 0.023 0.000 1.024 60 V CB -0.707 31.135 31.823 0.031 0.000 0.648 60 V HN 0.420 nan 8.190 nan 0.000 0.447 61 A N -0.705 122.123 122.820 0.014 0.000 2.014 61 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 61 A C 2.290 179.881 177.584 0.013 0.000 1.163 61 A CA 1.677 53.724 52.037 0.017 0.000 0.652 61 A CB -0.423 18.599 19.000 0.037 0.000 0.808 61 A HN 0.510 nan 8.150 nan 0.000 0.449 62 K N -0.215 120.193 120.400 0.012 0.000 2.020 62 K HA -0.189 4.130 4.320 -0.000 0.000 0.212 62 K C 1.011 177.613 176.600 0.004 0.000 1.050 62 K CA 1.886 58.179 56.287 0.010 0.000 0.929 62 K CB -0.107 32.398 32.500 0.010 0.000 0.714 62 K HN 0.434 nan 8.250 nan 0.000 0.443 63 N N -0.451 118.250 118.700 0.001 0.000 2.236 63 N HA 0.092 4.832 4.740 -0.000 0.000 0.196 63 N C -0.743 174.760 175.510 -0.011 0.000 1.114 63 N CA 0.199 53.247 53.050 -0.003 0.000 0.859 63 N CB 0.839 39.327 38.487 0.001 0.000 0.982 63 N HN 0.136 nan 8.380 nan 0.000 0.493 64 A N 0.978 123.788 122.820 -0.017 0.000 2.491 64 A HA 0.098 4.418 4.320 -0.000 0.000 0.261 64 A C 0.755 178.314 177.584 -0.042 0.000 1.101 64 A CA -0.042 51.974 52.037 -0.035 0.000 0.772 64 A CB 0.326 19.297 19.000 -0.050 0.000 1.043 64 A HN 0.056 nan 8.150 nan 0.000 0.501 65 D N 1.717 122.091 120.400 -0.044 0.000 2.194 65 D HA 0.048 4.688 4.640 -0.000 0.000 0.204 65 D C 0.220 176.484 176.300 -0.060 0.000 0.964 65 D CA 1.400 55.373 54.000 -0.045 0.000 0.846 65 D CB 0.205 40.984 40.800 -0.035 0.000 0.962 65 D HN 0.597 nan 8.370 nan 0.000 0.490 66 I N 1.375 121.899 120.570 -0.077 0.000 2.447 66 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 66 I C -1.064 174.966 176.117 -0.145 0.000 1.023 66 I CA -0.871 60.371 61.300 -0.096 0.000 1.083 66 I CB 2.543 40.490 38.000 -0.089 0.000 1.245 66 I HN -0.231 nan 8.210 nan 0.000 0.434 67 L N 8.438 129.586 121.223 -0.125 0.000 2.294 67 L HA 0.577 4.917 4.340 -0.000 0.000 0.283 67 L C -0.711 176.080 176.870 -0.132 0.000 1.015 67 L CA -0.098 54.661 54.840 -0.135 0.000 0.831 67 L CB 0.975 42.995 42.059 -0.064 0.000 1.217 67 L HN 0.401 nan 8.230 nan 0.000 0.420 68 I N 6.129 126.551 120.570 -0.246 0.000 2.315 68 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 68 I C -0.566 175.534 176.117 -0.029 0.000 1.006 68 I CA -0.352 60.858 61.300 -0.151 0.000 1.265 68 I CB 0.991 38.793 38.000 -0.329 0.000 1.387 68 I HN 0.420 nan 8.210 nan 0.000 0.475 69 L N 6.542 127.789 121.223 0.040 0.000 2.276 69 L HA 0.366 4.706 4.340 -0.000 0.000 0.286 69 L C 0.232 177.159 176.870 0.095 0.000 1.024 69 L CA -0.225 54.614 54.840 -0.002 0.000 0.826 69 L CB 1.073 43.045 42.059 -0.144 0.000 1.211 69 L HN 0.662 nan 8.230 nan 0.000 0.422 70 S N 4.265 120.027 115.700 0.103 0.000 2.272 70 S HA 0.433 4.903 4.470 -0.000 0.000 0.207 70 S C -0.179 174.491 174.600 0.117 0.000 1.336 70 S CA -0.759 57.533 58.200 0.153 0.000 1.259 70 S CB 0.053 63.354 63.200 0.168 0.000 1.130 70 S HN 0.482 nan 8.310 nan 0.000 0.444 71 I N -2.192 118.445 120.570 0.113 0.000 3.217 71 I HA 0.685 4.855 4.170 -0.000 0.000 0.308 71 I C -0.345 175.894 176.117 0.204 0.000 1.091 71 I CA -1.219 60.141 61.300 0.100 0.000 1.013 71 I CB 0.608 38.609 38.000 0.002 0.000 1.250 71 I HN -0.048 nan 8.210 nan 0.000 0.496 72 K N 2.207 122.695 120.400 0.147 0.000 2.489 72 K HA 0.129 4.449 4.320 -0.000 0.000 0.278 72 K C -1.775 174.963 176.600 0.230 0.000 1.000 72 K CA -1.386 54.987 56.287 0.144 0.000 1.012 72 K CB 0.283 32.836 32.500 0.088 0.000 0.903 72 K HN 0.365 nan 8.250 nan 0.000 0.485 73 P HA -0.175 nan 4.420 nan 0.000 0.217 73 P C 0.026 177.370 177.300 0.074 0.000 1.148 73 P CA 1.406 64.513 63.100 0.012 0.000 0.834 73 P CB 0.257 31.924 31.700 -0.055 0.000 0.783 74 D N -1.625 118.823 120.400 0.080 0.000 2.312 74 D HA -0.032 4.608 4.640 -0.000 0.000 0.211 74 D C 1.606 177.960 176.300 0.089 0.000 0.964 74 D CA 0.708 54.746 54.000 0.064 0.000 0.877 74 D CB -0.500 40.324 40.800 0.041 0.000 0.924 74 D HN 0.211 nan 8.370 nan 0.000 0.515 75 L N -0.925 120.379 121.223 0.135 0.000 2.513 75 L HA 0.095 4.435 4.340 -0.000 0.000 0.222 75 L C 1.502 178.432 176.870 0.100 0.000 1.096 75 L CA -0.018 54.878 54.840 0.094 0.000 0.857 75 L CB -0.076 42.019 42.059 0.060 0.000 1.026 75 L HN 0.027 nan 8.230 nan 0.000 0.469 76 Y N 0.746 121.040 120.300 -0.010 0.000 2.030 76 Y HA -0.435 4.115 4.550 -0.000 0.000 0.272 76 Y C 2.721 178.588 175.900 -0.055 0.000 1.185 76 Y CA 1.820 59.907 58.100 -0.021 0.000 1.120 76 Y CB -0.325 38.130 38.460 -0.008 0.000 0.955 76 Y HN 0.225 nan 8.280 nan 0.000 0.495 77 A N -1.195 121.692 122.820 0.111 0.000 1.917 77 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 77 A C 2.399 179.961 177.584 -0.037 0.000 1.182 77 A CA 2.206 54.252 52.037 0.015 0.000 0.633 77 A CB -1.249 17.762 19.000 0.019 0.000 0.819 77 A HN 0.448 nan 8.150 nan 0.000 0.448 78 S N -0.767 114.919 115.700 -0.022 0.000 2.348 78 S HA -0.127 4.343 4.470 -0.000 0.000 0.221 78 S C 1.840 176.398 174.600 -0.071 0.000 1.033 78 S CA 1.565 59.742 58.200 -0.038 0.000 1.010 78 S CB -0.434 62.755 63.200 -0.019 0.000 0.891 78 S HN 0.429 nan 8.310 nan 0.000 0.442 79 I N 1.328 121.843 120.570 -0.092 0.000 2.226 79 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 79 I C 1.190 177.209 176.117 -0.163 0.000 1.100 79 I CA 0.742 61.971 61.300 -0.119 0.000 1.374 79 I CB -0.317 37.596 38.000 -0.144 0.000 1.057 79 I HN 0.267 nan 8.210 nan 0.000 0.413 85 E N 2.737 122.976 120.200 0.065 0.000 2.385 85 E HA 0.012 4.361 4.350 -0.000 0.000 0.194 85 E C 1.361 177.989 176.600 0.046 0.000 1.013 85 E CA 0.862 57.293 56.400 0.053 0.000 0.866 85 E CB 0.195 29.913 29.700 0.031 0.000 0.832 85 E HN 0.642 nan 8.360 nan 0.000 0.500 86 I N -0.162 120.436 120.570 0.047 0.000 3.030 86 I HA 0.080 4.250 4.170 -0.000 0.000 0.270 86 I C 1.269 177.408 176.117 0.036 0.000 1.211 86 I CA -0.075 61.245 61.300 0.034 0.000 1.479 86 I CB -0.414 37.602 38.000 0.027 0.000 1.105 86 I HN -0.141 nan 8.210 nan 0.000 0.447 87 I N 1.530 122.135 120.570 0.058 0.000 2.815 87 I HA 0.088 4.258 4.170 -0.000 0.000 0.291 87 I C 0.364 176.486 176.117 0.008 0.000 1.209 87 I CA -0.176 61.147 61.300 0.039 0.000 1.431 87 I CB 0.192 38.226 38.000 0.056 0.000 1.351 87 I HN 0.016 nan 8.210 nan 0.000 0.585 88 K N 4.846 125.240 120.400 -0.011 0.000 2.469 88 K HA 0.019 4.339 4.320 -0.000 0.000 0.274 88 K C 0.462 177.043 176.600 -0.032 0.000 0.983 88 K CA 0.200 56.475 56.287 -0.019 0.000 0.974 88 K CB 0.150 32.635 32.500 -0.025 0.000 0.913 88 K HN 0.710 nan 8.250 nan 0.000 0.493 89 N N 1.297 119.982 118.700 -0.025 0.000 2.149 89 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 89 N C 0.502 175.985 175.510 -0.046 0.000 1.019 89 N CA 1.521 54.553 53.050 -0.030 0.000 0.857 89 N CB 0.073 38.548 38.487 -0.019 0.000 0.997 89 N HN 0.589 nan 8.380 nan 0.000 0.426 90 D N -0.176 120.197 120.400 -0.044 0.000 2.424 90 D HA 0.152 4.792 4.640 -0.000 0.000 0.220 90 D C -0.034 176.229 176.300 -0.062 0.000 1.150 90 D CA -0.309 53.661 54.000 -0.049 0.000 0.831 90 D CB -0.286 40.493 40.800 -0.036 0.000 0.981 90 D HN 0.069 nan 8.370 nan 0.000 0.500 91 A N 0.753 123.528 122.820 -0.075 0.000 2.498 91 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 91 A C 0.302 177.819 177.584 -0.111 0.000 1.068 91 A CA -0.208 51.778 52.037 -0.087 0.000 0.766 91 A CB 0.005 18.951 19.000 -0.090 0.000 1.003 91 A HN 0.329 nan 8.150 nan 0.000 0.497 92 I N 3.388 123.902 120.570 -0.093 0.000 2.304 92 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 92 I C -0.357 175.699 176.117 -0.101 0.000 1.018 92 I CA -0.335 60.910 61.300 -0.091 0.000 1.260 92 I CB 0.855 38.823 38.000 -0.053 0.000 1.390 92 I HN 0.379 nan 8.210 nan 0.000 0.475 93 I N 7.594 128.082 120.570 -0.136 0.000 2.325 93 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 93 I C 0.042 176.148 176.117 -0.019 0.000 1.019 93 I CA -0.454 60.782 61.300 -0.106 0.000 1.302 93 I CB 1.126 38.992 38.000 -0.223 0.000 1.401 93 I HN 0.167 nan 8.210 nan 0.000 0.485 94 V N 5.994 125.923 119.914 0.025 0.000 2.357 94 V HA 0.337 4.457 4.120 -0.000 0.000 0.284 94 V C 0.469 176.643 176.094 0.134 0.000 1.018 94 V CA -0.595 61.753 62.300 0.079 0.000 0.841 94 V CB 1.672 33.574 31.823 0.132 0.000 0.991 94 V HN 0.877 nan 8.190 nan 0.000 0.437 95 T N 4.045 118.694 114.554 0.157 0.000 2.795 95 T HA 0.811 5.161 4.350 -0.000 0.000 0.282 95 T C -0.398 174.424 174.700 0.203 0.000 0.980 95 T CA -0.499 61.755 62.100 0.258 0.000 1.012 95 T CB 1.358 70.421 68.868 0.325 0.000 0.936 95 T HN 0.637 nan 8.240 nan 0.000 0.457 96 I N -0.020 120.704 120.570 0.257 0.000 3.133 96 I HA 0.783 4.953 4.170 -0.000 0.000 0.311 96 I C 0.493 176.704 176.117 0.155 0.000 1.072 96 I CA -1.448 59.971 61.300 0.197 0.000 1.015 96 I CB 1.364 39.517 38.000 0.254 0.000 1.233 96 I HN 1.024 nan 8.210 nan 0.000 0.473 97 A N 2.360 125.244 122.820 0.107 0.000 2.312 97 A HA 0.028 4.348 4.320 -0.000 0.000 0.286 97 A C 0.665 178.250 177.584 0.001 0.000 1.425 97 A CA 0.538 52.610 52.037 0.058 0.000 0.748 97 A CB -2.259 16.784 19.000 0.071 0.000 1.126 97 A HN 1.957 nan 8.150 nan 0.000 0.368 98 A N -0.098 122.713 122.820 -0.014 0.000 2.566 98 A HA 0.476 4.796 4.320 -0.000 0.000 0.245 98 A C 1.562 179.097 177.584 -0.081 0.000 1.056 98 A CA 1.125 53.125 52.037 -0.062 0.000 0.757 98 A CB 0.001 18.975 19.000 -0.045 0.000 0.979 98 A HN 2.255 nan 8.150 nan 0.000 0.508 99 G N 1.923 110.643 108.800 -0.134 0.000 3.584 99 G HA2 0.242 4.202 3.960 -0.000 0.000 0.201 99 G HA3 0.242 4.202 3.960 -0.000 0.000 0.201 99 G C 0.014 174.831 174.900 -0.139 0.000 1.176 99 G CA -0.255 44.776 45.100 -0.115 0.000 0.902 99 G HN 0.496 nan 8.290 nan 0.000 0.678 100 K N 1.866 122.149 120.400 -0.194 0.000 2.376 100 K HA 0.515 4.835 4.320 -0.000 0.000 0.257 100 K C 0.120 176.659 176.600 -0.100 0.000 0.939 100 K CA -0.416 55.766 56.287 -0.176 0.000 0.809 100 K CB 2.069 34.385 32.500 -0.308 0.000 1.121 100 K HN 0.268 nan 8.250 nan 0.000 0.425 101 S N 1.736 117.403 115.700 -0.055 0.000 2.600 101 S HA 0.245 4.715 4.470 -0.000 0.000 0.265 101 S C 1.644 176.245 174.600 0.001 0.000 1.325 101 S CA -0.528 57.657 58.200 -0.026 0.000 1.002 101 S CB 0.457 63.646 63.200 -0.019 0.000 0.921 101 S HN 0.533 nan 8.310 nan 0.000 0.554 102 I N 0.865 121.439 120.570 0.007 0.000 2.163 102 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 102 I C 2.905 179.044 176.117 0.038 0.000 1.085 102 I CA 1.698 63.013 61.300 0.025 0.000 1.347 102 I CB -0.476 37.530 38.000 0.010 0.000 1.044 102 I HN 0.817 nan 8.210 nan 0.000 0.408 103 E N 0.236 120.450 120.200 0.023 0.000 2.065 103 E HA -0.280 4.069 4.350 -0.000 0.000 0.201 103 E C 2.343 178.967 176.600 0.040 0.000 1.016 103 E CA 1.910 58.326 56.400 0.027 0.000 0.818 103 E CB -0.104 29.604 29.700 0.014 0.000 0.749 103 E HN 0.313 nan 8.360 nan 0.000 0.453 104 S N -0.651 115.068 115.700 0.032 0.000 2.370 104 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 104 S C 2.003 176.649 174.600 0.077 0.000 1.033 104 S CA 1.785 60.007 58.200 0.037 0.000 1.011 104 S CB -0.237 62.969 63.200 0.010 0.000 0.852 104 S HN 0.308 nan 8.310 nan 0.000 0.457 105 T N 1.548 116.171 114.554 0.115 0.000 2.857 105 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 105 T C 1.646 176.515 174.700 0.282 0.000 1.048 105 T CA 1.110 63.340 62.100 0.216 0.000 1.139 105 T CB -0.271 68.752 68.868 0.259 0.000 0.874 105 T HN 0.499 nan 8.240 nan 0.000 0.455 106 E N 1.294 121.606 120.200 0.186 0.000 2.085 106 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 106 E C 1.951 178.646 176.600 0.158 0.000 0.994 106 E CA 0.940 57.441 56.400 0.167 0.000 0.801 106 E CB -0.088 29.663 29.700 0.084 0.000 0.743 106 E HN 0.333 nan 8.360 nan 0.000 0.453 107 N N 0.043 118.806 118.700 0.104 0.000 2.512 107 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 107 N C 1.183 176.722 175.510 0.048 0.000 1.073 107 N CA 0.813 53.903 53.050 0.067 0.000 0.911 107 N CB 0.106 38.617 38.487 0.041 0.000 0.964 107 N HN 0.126 nan 8.380 nan 0.000 0.447 108 A N -0.265 122.582 122.820 0.045 0.000 1.911 108 A HA 0.132 4.452 4.320 -0.000 0.000 0.212 108 A C 1.641 179.137 177.584 -0.147 0.000 1.189 108 A CA 0.387 52.379 52.037 -0.075 0.000 0.639 108 A CB -0.530 18.385 19.000 -0.142 0.000 0.839 108 A HN 0.148 nan 8.150 nan 0.000 0.449 109 F N -0.186 119.775 119.950 0.019 0.000 2.558 109 F HA -0.021 4.506 4.527 0.000 0.000 0.298 109 F C 1.543 177.347 175.800 0.007 0.000 1.119 109 F CA 0.794 58.800 58.000 0.010 0.000 1.451 109 F CB -0.060 38.945 39.000 0.009 0.000 1.091 109 F HN 0.280 nan 8.300 nan 0.000 0.563 110 N N -0.451 118.344 118.700 0.158 0.000 2.124 110 N HA -0.296 4.444 4.740 -0.000 0.000 0.216 110 N C 0.555 176.121 175.510 0.093 0.000 0.473 110 N CA 2.201 55.309 53.050 0.097 0.000 4.165 110 N CB -1.106 37.419 38.487 0.063 0.000 0.769 110 N HN 0.417 nan 8.380 nan 0.000 0.240 111 K N 2.169 122.631 120.400 0.104 0.000 2.132 111 K HA 0.269 4.589 4.320 -0.000 0.000 0.240 111 K C -0.319 176.304 176.600 0.039 0.000 1.036 111 K CA -0.262 56.062 56.287 0.060 0.000 0.888 111 K CB 0.495 33.026 32.500 0.051 0.000 1.071 111 K HN 0.075 nan 8.250 nan 0.000 0.502 112 K N 1.185 121.592 120.400 0.012 0.000 2.351 112 K HA 0.071 4.391 4.320 -0.000 0.000 0.287 112 K C -0.713 175.862 176.600 -0.041 0.000 1.068 112 K CA -0.179 56.102 56.287 -0.009 0.000 0.998 112 K CB 0.668 33.162 32.500 -0.011 0.000 0.968 112 K HN 0.363 nan 8.250 nan 0.000 0.464 113 V N 3.644 123.515 119.914 -0.071 0.000 2.680 113 V HA 0.246 4.366 4.120 -0.000 0.000 0.309 113 V C -0.852 175.156 176.094 -0.144 0.000 1.052 113 V CA -1.053 61.151 62.300 -0.161 0.000 0.908 113 V CB 1.675 33.293 31.823 -0.342 0.000 1.001 113 V HN 0.623 nan 8.190 nan 0.000 0.431 114 K N 4.401 124.712 120.400 -0.149 0.000 2.379 114 K HA 0.558 4.878 4.320 -0.000 0.000 0.284 114 K C -1.081 175.442 176.600 -0.129 0.000 1.044 114 K CA -0.125 56.095 56.287 -0.111 0.000 0.974 114 K CB 1.285 33.729 32.500 -0.092 0.000 0.962 114 K HN 0.505 nan 8.250 nan 0.000 0.474 115 V N 3.231 123.097 119.914 -0.081 0.000 2.686 115 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 115 V C -0.787 175.287 176.094 -0.033 0.000 1.065 115 V CA -1.002 61.264 62.300 -0.057 0.000 0.894 115 V CB 2.132 33.940 31.823 -0.025 0.000 1.004 115 V HN 0.422 nan 8.190 nan 0.000 0.424 116 V N 4.556 124.456 119.914 -0.023 0.000 2.409 116 V HA 0.486 4.606 4.120 -0.000 0.000 0.290 116 V C 0.098 176.177 176.094 -0.025 0.000 1.017 116 V CA -0.680 61.599 62.300 -0.034 0.000 0.841 116 V CB 1.609 33.405 31.823 -0.045 0.000 1.003 116 V HN 0.869 nan 8.190 nan 0.000 0.426 117 R N 3.932 124.413 120.500 -0.031 0.000 2.265 117 R HA 0.680 5.020 4.340 -0.000 0.000 0.314 117 R C -1.033 175.218 176.300 -0.082 0.000 1.053 117 R CA -0.061 56.024 56.100 -0.025 0.000 0.931 117 R CB 1.178 31.467 30.300 -0.019 0.000 1.024 117 R HN 0.552 nan 8.270 nan 0.000 0.457 121 N N -2.590 116.190 118.700 0.133 0.000 2.647 121 N HA 0.299 5.039 4.740 -0.000 0.000 0.266 121 N C 0.495 176.048 175.510 0.072 0.000 1.373 121 N CA -0.176 52.921 53.050 0.078 0.000 0.807 121 N CB 0.365 38.883 38.487 0.052 0.000 1.513 121 N HN 0.250 nan 8.380 nan 0.000 0.505 122 T N 0.253 114.834 114.554 0.045 0.000 2.665 122 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 122 T C -1.185 173.541 174.700 0.043 0.000 1.035 122 T CA 2.056 64.179 62.100 0.037 0.000 1.151 122 T CB -1.170 67.719 68.868 0.035 0.000 0.862 122 T HN 0.536 nan 8.240 nan 0.000 0.438 123 P HA 0.110 nan 4.420 nan 0.000 0.229 123 P C 1.232 178.584 177.300 0.086 0.000 1.150 123 P CA 0.701 63.840 63.100 0.065 0.000 0.765 123 P CB -0.296 31.443 31.700 0.065 0.000 0.783 124 A N -0.351 122.531 122.820 0.104 0.000 1.986 124 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 124 A C 1.829 179.411 177.584 -0.003 0.000 1.171 124 A CA 1.500 53.610 52.037 0.123 0.000 0.640 124 A CB -1.520 17.509 19.000 0.049 0.000 0.811 124 A HN 0.121 nan 8.150 nan 0.000 0.451 125 L N -0.591 120.618 121.223 -0.022 0.000 2.187 125 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 125 L C 2.056 178.927 176.870 0.002 0.000 1.100 125 L CA 1.854 56.674 54.840 -0.033 0.000 0.765 125 L CB -0.472 41.576 42.059 -0.018 0.000 0.904 125 L HN 0.476 nan 8.230 nan 0.000 0.437 126 V N -4.232 115.701 119.914 0.032 0.000 3.214 126 V HA 0.651 4.771 4.120 -0.000 0.000 0.330 126 V C 1.283 177.416 176.094 0.065 0.000 1.403 126 V CA 0.191 62.516 62.300 0.042 0.000 1.143 126 V CB -0.268 31.578 31.823 0.038 0.000 1.098 126 V HN 0.412 nan 8.190 nan 0.000 0.463 127 G N 0.675 109.535 108.800 0.100 0.000 2.143 127 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.249 127 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.249 127 G C 0.119 175.097 174.900 0.129 0.000 0.981 127 G CA 0.410 45.592 45.100 0.138 0.000 0.665 127 G HN 0.561 nan 8.290 nan 0.000 0.528 128 E N 0.453 120.726 120.200 0.123 0.000 3.575 128 E HA 0.375 4.725 4.350 -0.000 0.000 0.201 128 E C 1.183 177.851 176.600 0.115 0.000 0.999 128 E CA 0.276 56.735 56.400 0.098 0.000 1.315 128 E CB 0.245 29.986 29.700 0.068 0.000 1.146 128 E HN 0.550 nan 8.360 nan 0.000 0.453 132 A N 2.829 125.606 122.820 -0.072 0.000 2.290 132 A HA 0.857 5.177 4.320 -0.000 0.000 0.310 132 A C -0.963 176.531 177.584 -0.150 0.000 1.202 132 A CA -0.349 51.634 52.037 -0.089 0.000 0.837 132 A CB 0.148 19.113 19.000 -0.059 0.000 1.139 132 A HN 0.602 nan 8.150 nan 0.000 0.509 133 L N 1.570 122.704 121.223 -0.148 0.000 2.365 133 L HA 0.598 4.938 4.340 -0.000 0.000 0.273 133 L C -0.452 176.354 176.870 -0.107 0.000 1.000 133 L CA -0.183 54.553 54.840 -0.173 0.000 0.819 133 L CB 1.922 43.855 42.059 -0.209 0.000 1.284 133 L HN 0.717 nan 8.230 nan 0.000 0.418 134 C N 4.989 124.233 119.300 -0.093 0.000 2.383 134 C HA 0.754 5.214 4.460 -0.000 0.000 0.330 134 C C -2.604 172.354 174.990 -0.053 0.000 1.168 134 C CA -1.478 57.503 59.018 -0.062 0.000 1.374 134 C CB 1.233 28.943 27.740 -0.049 0.000 2.014 134 C HN 0.566 nan 8.230 nan 0.000 0.439 135 P HA 0.287 nan 4.420 nan 0.000 0.284 135 P C -0.710 176.572 177.300 -0.029 0.000 1.258 135 P CA -0.158 62.920 63.100 -0.038 0.000 0.824 135 P CB 1.092 32.770 31.700 -0.037 0.000 1.038 136 N N 0.470 119.154 118.700 -0.027 0.000 2.405 136 N HA 0.073 4.812 4.740 -0.000 0.000 0.269 136 N C 0.200 175.696 175.510 -0.023 0.000 1.249 136 N CA -0.302 52.735 53.050 -0.021 0.000 0.974 136 N CB 0.029 38.505 38.487 -0.017 0.000 1.204 136 N HN 0.419 nan 8.380 nan 0.000 0.565 140 T N -0.158 114.382 114.554 -0.025 0.000 2.824 140 T HA 0.378 4.728 4.350 -0.000 0.000 0.277 140 T C 1.011 175.700 174.700 -0.018 0.000 0.975 140 T CA 0.394 62.482 62.100 -0.020 0.000 0.966 140 T CB 1.701 70.558 68.868 -0.019 0.000 1.054 140 T HN 0.803 nan 8.240 nan 0.000 0.533 141 E N 0.043 120.233 120.200 -0.016 0.000 2.085 141 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 141 E C 1.943 178.536 176.600 -0.013 0.000 0.994 141 E CA 1.283 57.675 56.400 -0.014 0.000 0.801 141 E CB -0.071 29.621 29.700 -0.012 0.000 0.743 141 E HN 0.646 nan 8.360 nan 0.000 0.453 142 K N 1.072 121.465 120.400 -0.012 0.000 2.057 142 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 142 K C 1.589 178.183 176.600 -0.011 0.000 1.050 142 K CA 1.841 58.122 56.287 -0.011 0.000 0.935 142 K CB -0.170 32.324 32.500 -0.011 0.000 0.715 142 K HN 0.088 nan 8.250 nan 0.000 0.439 143 D N 0.445 120.837 120.400 -0.014 0.000 2.116 143 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 143 D C 1.816 178.111 176.300 -0.009 0.000 0.998 143 D CA 1.255 55.246 54.000 -0.015 0.000 0.836 143 D CB -0.316 40.470 40.800 -0.022 0.000 0.951 143 D HN 0.173 nan 8.370 nan 0.000 0.449 144 L N 1.359 122.575 121.223 -0.012 0.000 2.046 144 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 144 L C 2.158 179.027 176.870 -0.002 0.000 1.077 144 L CA 1.746 56.580 54.840 -0.011 0.000 0.747 144 L CB -0.649 41.399 42.059 -0.019 0.000 0.896 144 L HN 0.018 nan 8.230 nan 0.000 0.432 145 E N -0.711 119.486 120.200 -0.004 0.000 2.097 145 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 145 E C 1.644 178.248 176.600 0.008 0.000 1.000 145 E CA 1.725 58.124 56.400 -0.001 0.000 0.804 145 E CB -0.072 29.625 29.700 -0.005 0.000 0.740 145 E HN 0.559 nan 8.360 nan 0.000 0.454 146 D N 0.029 120.434 120.400 0.008 0.000 2.117 146 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 146 D C 2.096 178.420 176.300 0.040 0.000 0.987 146 D CA 1.120 55.128 54.000 0.014 0.000 0.829 146 D CB -0.218 40.585 40.800 0.004 0.000 0.961 146 D HN 0.133 nan 8.370 nan 0.000 0.460 147 V N 1.049 120.999 119.914 0.061 0.000 2.358 147 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 147 V C 2.665 178.881 176.094 0.204 0.000 1.047 147 V CA 1.009 63.397 62.300 0.146 0.000 1.035 147 V CB -0.458 31.431 31.823 0.110 0.000 0.658 147 V HN 0.182 nan 8.190 nan 0.000 0.452 148 L N 0.210 121.489 121.223 0.093 0.000 2.042 148 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 148 L C 2.515 179.411 176.870 0.043 0.000 1.076 148 L CA 1.521 56.401 54.840 0.066 0.000 0.749 148 L CB -0.761 41.305 42.059 0.012 0.000 0.893 148 L HN 0.379 nan 8.230 nan 0.000 0.432 149 N N 0.306 119.018 118.700 0.020 0.000 2.104 149 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 149 N C 1.858 177.340 175.510 -0.046 0.000 1.024 149 N CA 1.403 54.445 53.050 -0.014 0.000 0.853 149 N CB -0.264 38.219 38.487 -0.008 0.000 1.008 149 N HN 0.325 nan 8.380 nan 0.000 0.424 150 I N -0.222 120.336 120.570 -0.021 0.000 2.142 150 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 150 I C 1.607 177.506 176.117 -0.363 0.000 1.078 150 I CA 1.193 62.429 61.300 -0.105 0.000 1.343 150 I CB -0.286 37.671 38.000 -0.071 0.000 1.046 150 I HN -0.020 nan 8.210 nan 0.000 0.405 151 F N 0.753 120.530 119.950 -0.288 0.000 2.407 151 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 151 F C 2.182 177.529 175.800 -0.755 0.000 1.097 151 F CA 0.767 58.372 58.000 -0.658 0.000 1.422 151 F CB -0.524 38.323 39.000 -0.256 0.000 1.067 151 F HN 0.100 nan 8.300 nan 0.000 0.539 152 N N -0.161 118.381 118.700 -0.263 0.000 2.453 152 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 152 N C 1.976 177.336 175.510 -0.251 0.000 1.041 152 N CA 1.304 54.229 53.050 -0.208 0.000 0.900 152 N CB -0.441 37.989 38.487 -0.096 0.000 0.961 152 N HN 0.275 nan 8.380 nan 0.000 0.443 153 S N -0.253 115.240 115.700 -0.345 0.000 2.522 153 S HA -0.029 4.441 4.470 -0.000 0.000 0.227 153 S C 0.864 175.432 174.600 -0.054 0.000 0.986 153 S CA 0.139 58.243 58.200 -0.160 0.000 0.929 153 S CB -0.470 62.692 63.200 -0.063 0.000 0.769 153 S HN 0.378 nan 8.310 nan 0.000 0.529 154 F N -1.415 118.529 119.950 -0.010 0.000 2.837 154 F HA 0.811 5.338 4.527 -0.000 0.000 0.328 154 F C 0.457 176.275 175.800 0.030 0.000 1.173 154 F CA -0.732 57.268 58.000 -0.000 0.000 1.160 154 F CB 0.399 39.385 39.000 -0.024 0.000 1.115 154 F HN 0.297 nan 8.300 nan 0.000 0.512 155 G N -0.014 108.760 108.800 -0.043 0.000 2.323 155 G HA2 0.350 4.310 3.960 -0.000 0.000 0.291 155 G HA3 0.350 4.310 3.960 -0.000 0.000 0.291 155 G C -1.868 173.009 174.900 -0.038 0.000 1.278 155 G CA -0.901 44.212 45.100 0.020 0.000 0.860 155 G HN 0.042 nan 8.290 nan 0.000 0.504 156 Q N -0.368 119.433 119.800 0.001 0.000 2.180 156 Q HA 0.740 5.080 4.340 -0.000 0.000 0.241 156 Q C -0.141 175.854 176.000 -0.008 0.000 0.970 156 Q CA -0.305 55.491 55.803 -0.010 0.000 0.919 156 Q CB 1.663 30.402 28.738 0.002 0.000 1.222 156 Q HN 0.988 nan 8.270 nan 0.000 0.482 157 T N -1.999 112.545 114.554 -0.017 0.000 2.900 157 T HA 0.707 5.057 4.350 -0.000 0.000 0.303 157 T C -0.644 174.038 174.700 -0.030 0.000 1.142 157 T CA -0.894 61.191 62.100 -0.025 0.000 1.007 157 T CB 2.396 71.247 68.868 -0.029 0.000 1.156 157 T HN 0.301 nan 8.240 nan 0.000 0.490 158 E N 1.190 121.365 120.200 -0.042 0.000 2.343 158 E HA 0.368 4.718 4.350 -0.000 0.000 0.278 158 E C -0.933 175.636 176.600 -0.053 0.000 0.910 158 E CA -0.740 55.637 56.400 -0.039 0.000 0.757 158 E CB 2.197 31.879 29.700 -0.030 0.000 1.218 158 E HN 0.610 nan 8.360 nan 0.000 0.435 159 I N 2.866 123.409 120.570 -0.046 0.000 2.416 159 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 159 I C 0.589 176.681 176.117 -0.041 0.000 1.051 159 I CA -0.414 60.857 61.300 -0.049 0.000 1.375 159 I CB 0.379 38.355 38.000 -0.040 0.000 1.407 159 I HN 0.235 nan 8.210 nan 0.000 0.516 160 V N 3.246 123.133 119.914 -0.045 0.000 2.962 160 V HA 0.712 4.832 4.120 -0.000 0.000 0.313 160 V C 0.139 176.212 176.094 -0.035 0.000 1.099 160 V CA -0.911 61.367 62.300 -0.036 0.000 0.971 160 V CB 1.625 33.426 31.823 -0.037 0.000 1.028 160 V HN 0.795 nan 8.190 nan 0.000 0.430 161 S N 0.929 116.613 115.700 -0.028 0.000 2.579 161 S HA 0.247 4.717 4.470 -0.000 0.000 0.275 161 S C 0.744 175.328 174.600 -0.027 0.000 1.345 161 S CA 0.245 58.430 58.200 -0.025 0.000 1.031 161 S CB 0.722 63.910 63.200 -0.020 0.000 0.892 161 S HN 0.886 nan 8.310 nan 0.000 0.529 162 E N 1.401 121.586 120.200 -0.026 0.000 2.209 162 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 162 E C 1.977 178.562 176.600 -0.024 0.000 0.993 162 E CA 1.461 57.846 56.400 -0.026 0.000 0.819 162 E CB -0.164 29.523 29.700 -0.023 0.000 0.745 162 E HN 0.871 nan 8.360 nan 0.000 0.477 163 K N 0.389 120.776 120.400 -0.021 0.000 2.283 163 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 163 K C 1.085 177.673 176.600 -0.020 0.000 1.048 163 K CA 0.593 56.869 56.287 -0.019 0.000 0.948 163 K CB -0.006 32.485 32.500 -0.016 0.000 0.742 163 K HN 0.033 nan 8.250 nan 0.000 0.458 167 V N 1.236 121.134 119.914 -0.026 0.000 2.427 167 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 167 V C 2.398 178.473 176.094 -0.032 0.000 1.051 167 V CA 1.457 63.741 62.300 -0.027 0.000 1.048 167 V CB -0.418 31.391 31.823 -0.023 0.000 0.666 167 V HN 0.107 nan 8.190 nan 0.000 0.456 168 V N 0.225 120.121 119.914 -0.030 0.000 2.287 168 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 168 V C 2.610 178.684 176.094 -0.033 0.000 1.053 168 V CA 2.750 65.032 62.300 -0.031 0.000 1.027 168 V CB -1.093 30.712 31.823 -0.029 0.000 0.646 168 V HN 0.625 nan 8.190 nan 0.000 0.447 169 T N -0.845 113.690 114.554 -0.032 0.000 2.720 169 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 169 T C 2.134 176.806 174.700 -0.045 0.000 1.037 169 T CA 1.885 63.965 62.100 -0.033 0.000 1.144 169 T CB -0.373 68.477 68.868 -0.029 0.000 0.864 169 T HN 0.476 nan 8.240 nan 0.000 0.444 170 S N 0.319 115.990 115.700 -0.048 0.000 2.353 170 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 170 S C 2.179 176.722 174.600 -0.094 0.000 1.035 170 S CA 1.434 59.596 58.200 -0.062 0.000 1.025 170 S CB -0.606 62.564 63.200 -0.049 0.000 0.902 170 S HN 0.306 nan 8.310 nan 0.000 0.440 171 V N 0.942 120.806 119.914 -0.084 0.000 2.233 171 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 171 V C 2.644 178.664 176.094 -0.124 0.000 1.050 171 V CA 2.343 64.580 62.300 -0.105 0.000 1.010 171 V CB -1.043 30.739 31.823 -0.068 0.000 0.637 171 V HN 0.474 nan 8.190 nan 0.000 0.444 172 S N -0.053 115.596 115.700 -0.085 0.000 2.453 172 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 172 S C 1.902 176.445 174.600 -0.094 0.000 1.005 172 S CA 0.981 59.135 58.200 -0.077 0.000 0.949 172 S CB -0.229 62.949 63.200 -0.037 0.000 0.774 172 S HN 0.719 nan 8.310 nan 0.000 0.510 173 G N 0.028 108.770 108.800 -0.097 0.000 2.464 173 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.217 173 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.217 173 G C 1.464 176.277 174.900 -0.145 0.000 1.138 173 G CA 0.581 45.625 45.100 -0.094 0.000 0.793 173 G HN 0.493 nan 8.290 nan 0.000 0.539 174 S N -0.164 115.398 115.700 -0.230 0.000 2.456 174 S HA 0.028 4.497 4.470 -0.000 0.000 0.224 174 S C 2.479 176.766 174.600 -0.523 0.000 1.035 174 S CA 0.808 58.763 58.200 -0.408 0.000 0.940 174 S CB -0.033 62.819 63.200 -0.579 0.000 0.799 174 S HN 0.379 nan 8.310 nan 0.000 0.508 175 S N 2.292 117.764 115.700 -0.380 0.000 2.365 175 S HA -0.075 4.394 4.470 -0.000 0.000 0.225 175 S C -0.903 173.535 174.600 -0.270 0.000 1.039 175 S CA 1.589 59.617 58.200 -0.287 0.000 1.033 175 S CB -1.095 61.999 63.200 -0.176 0.000 0.887 175 S HN 0.302 nan 8.310 nan 0.000 0.447 176 P HA -0.026 nan 4.420 nan 0.000 0.215 176 P C 1.594 178.463 177.300 -0.718 0.000 1.157 176 P CA 1.713 64.416 63.100 -0.662 0.000 0.868 176 P CB -0.292 31.137 31.700 -0.452 0.000 0.788 177 A N -1.494 121.177 122.820 -0.248 0.000 1.902 177 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 177 A C 2.096 179.779 177.584 0.164 0.000 1.181 177 A CA 1.532 53.580 52.037 0.018 0.000 0.623 177 A CB -1.957 17.119 19.000 0.126 0.000 0.818 177 A HN 0.092 nan 8.150 nan 0.000 0.443 178 Y N -0.060 120.183 120.300 -0.094 0.000 2.128 178 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 178 Y C 2.706 178.586 175.900 -0.032 0.000 1.154 178 Y CA 0.890 58.963 58.100 -0.046 0.000 1.149 178 Y CB -1.100 37.333 38.460 -0.045 0.000 0.976 178 Y HN 0.099 nan 8.280 nan 0.000 0.505 179 V N -1.228 118.733 119.914 0.077 0.000 2.358 179 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 179 V C 0.990 177.192 176.094 0.181 0.000 1.047 179 V CA 0.860 63.197 62.300 0.062 0.000 1.035 179 V CB -0.802 31.004 31.823 -0.029 0.000 0.658 179 V HN 0.129 nan 8.190 nan 0.000 0.452 183 I N 2.106 122.772 120.570 0.160 0.000 2.202 183 I HA -0.175 3.994 4.170 -0.000 0.000 0.242 183 I C 2.569 178.805 176.117 0.198 0.000 1.091 183 I CA 2.172 63.587 61.300 0.191 0.000 1.368 183 I CB -0.167 37.980 38.000 0.244 0.000 1.058 183 I HN 0.341 nan 8.210 nan 0.000 0.410 184 E N 1.638 121.966 120.200 0.214 0.000 2.058 184 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 184 E C 1.214 177.863 176.600 0.082 0.000 0.997 184 E CA 1.088 57.602 56.400 0.190 0.000 0.801 184 E CB -0.201 29.606 29.700 0.179 0.000 0.746 184 E HN 0.442 nan 8.360 nan 0.000 0.450 188 D N 1.418 121.740 120.400 -0.129 0.000 2.117 188 D HA 0.006 4.646 4.640 -0.000 0.000 0.197 188 D C 2.100 178.357 176.300 -0.072 0.000 0.987 188 D CA 1.801 55.745 54.000 -0.094 0.000 0.829 188 D CB -0.370 40.403 40.800 -0.044 0.000 0.961 188 D HN 0.564 nan 8.370 nan 0.000 0.460 189 A N 0.993 123.780 122.820 -0.055 0.000 1.902 189 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 189 A C 2.311 179.858 177.584 -0.063 0.000 1.181 189 A CA 2.255 54.264 52.037 -0.047 0.000 0.623 189 A CB -0.734 18.246 19.000 -0.033 0.000 0.818 189 A HN 0.239 nan 8.150 nan 0.000 0.443 190 A N -0.536 122.237 122.820 -0.080 0.000 1.877 190 A HA -0.008 4.311 4.320 -0.000 0.000 0.216 190 A C 2.219 179.743 177.584 -0.099 0.000 1.186 190 A CA 1.789 53.767 52.037 -0.099 0.000 0.620 190 A CB -1.020 17.910 19.000 -0.116 0.000 0.822 190 A HN 0.416 nan 8.150 nan 0.000 0.443 191 V N 0.068 119.918 119.914 -0.107 0.000 2.392 191 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 191 V C 2.528 178.583 176.094 -0.066 0.000 1.059 191 V CA 1.975 64.219 62.300 -0.092 0.000 1.051 191 V CB -0.772 30.985 31.823 -0.109 0.000 0.658 191 V HN 0.559 nan 8.190 nan 0.000 0.455 192 L N -0.321 120.867 121.223 -0.059 0.000 2.201 192 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 192 L C 1.709 178.553 176.870 -0.043 0.000 1.105 192 L CA 1.195 56.008 54.840 -0.044 0.000 0.775 192 L CB -0.410 41.627 42.059 -0.037 0.000 0.913 192 L HN 0.329 nan 8.230 nan 0.000 0.440 193 D N 0.042 120.411 120.400 -0.052 0.000 2.319 193 D HA 0.241 4.881 4.640 -0.000 0.000 0.230 193 D C 0.930 177.196 176.300 -0.056 0.000 1.094 193 D CA 0.830 54.799 54.000 -0.053 0.000 0.856 193 D CB 0.379 41.143 40.800 -0.060 0.000 0.915 193 D HN 0.339 nan 8.370 nan 0.000 0.517 197 R N 0.970 121.460 120.500 -0.016 0.000 2.083 197 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 197 R C 1.386 177.709 176.300 0.039 0.000 1.137 197 R CA 1.962 58.033 56.100 -0.048 0.000 0.951 197 R CB -0.049 30.244 30.300 -0.012 0.000 0.851 197 R HN 0.418 nan 8.270 nan 0.000 0.434 198 N N 0.604 119.375 118.700 0.119 0.000 2.069 198 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 198 N C 1.657 177.265 175.510 0.163 0.000 1.031 198 N CA 1.433 54.587 53.050 0.174 0.000 0.852 198 N CB -0.352 38.203 38.487 0.114 0.000 1.018 198 N HN 0.392 nan 8.380 nan 0.000 0.423 199 Q N 0.226 120.104 119.800 0.131 0.000 2.084 199 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 199 Q C 1.897 178.051 176.000 0.256 0.000 0.978 199 Q CA 1.693 57.613 55.803 0.196 0.000 0.844 199 Q CB -0.118 28.730 28.738 0.184 0.000 0.898 199 Q HN 0.394 nan 8.270 nan 0.000 0.426 200 A N -0.267 122.615 122.820 0.103 0.000 1.908 200 A HA -0.211 4.108 4.320 -0.000 0.000 0.218 200 A C 1.779 179.395 177.584 0.053 0.000 1.181 200 A CA 1.473 53.521 52.037 0.019 0.000 0.627 200 A CB -1.088 17.816 19.000 -0.161 0.000 0.818 200 A HN 0.611 nan 8.150 nan 0.000 0.445 201 Y N -0.337 120.021 120.300 0.097 0.000 2.224 201 Y HA -0.202 4.348 4.550 -0.000 0.000 0.289 201 Y C 2.538 178.484 175.900 0.078 0.000 1.146 201 Y CA 1.726 59.870 58.100 0.073 0.000 1.182 201 Y CB -0.030 38.452 38.460 0.037 0.000 0.983 201 Y HN 0.325 nan 8.280 nan 0.000 0.524 202 K N 0.020 120.561 120.400 0.236 0.000 2.026 202 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 202 K C 1.756 178.384 176.600 0.047 0.000 1.048 202 K CA 1.623 57.968 56.287 0.097 0.000 0.929 202 K CB -0.406 32.105 32.500 0.018 0.000 0.713 202 K HN 0.150 nan 8.250 nan 0.000 0.439 203 F N 0.959 120.942 119.950 0.055 0.000 2.095 203 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 203 F C 2.478 178.307 175.800 0.047 0.000 1.104 203 F CA 1.569 59.592 58.000 0.038 0.000 1.232 203 F CB -0.518 38.493 39.000 0.018 0.000 0.987 203 F HN 0.175 nan 8.300 nan 0.000 0.475 204 A N -0.164 122.806 122.820 0.250 0.000 1.877 204 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 204 A C 2.374 180.049 177.584 0.152 0.000 1.186 204 A CA 1.856 53.998 52.037 0.176 0.000 0.620 204 A CB -1.374 17.719 19.000 0.155 0.000 0.822 204 A HN 0.329 nan 8.150 nan 0.000 0.443 205 A N -1.107 121.806 122.820 0.155 0.000 1.902 205 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 205 A C 2.164 179.796 177.584 0.080 0.000 1.181 205 A CA 2.106 54.217 52.037 0.122 0.000 0.623 205 A CB -0.499 18.568 19.000 0.112 0.000 0.818 205 A HN 0.533 nan 8.150 nan 0.000 0.443 206 Q N -0.262 119.569 119.800 0.050 0.000 2.172 206 Q HA 0.075 4.415 4.340 -0.000 0.000 0.200 206 Q C 1.978 178.000 176.000 0.037 0.000 0.964 206 Q CA 1.757 57.570 55.803 0.016 0.000 0.855 206 Q CB -0.563 28.143 28.738 -0.052 0.000 0.918 206 Q HN 0.545 nan 8.270 nan 0.000 0.444 207 A N -0.556 122.306 122.820 0.070 0.000 1.877 207 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 207 A C 2.240 179.865 177.584 0.068 0.000 1.186 207 A CA 1.717 53.802 52.037 0.080 0.000 0.620 207 A CB -0.915 18.152 19.000 0.111 0.000 0.822 207 A HN 0.265 nan 8.150 nan 0.000 0.443 208 V N -0.119 119.841 119.914 0.076 0.000 2.295 208 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 208 V C 2.504 178.632 176.094 0.058 0.000 1.049 208 V CA 1.935 64.277 62.300 0.071 0.000 1.024 208 V CB -0.789 31.086 31.823 0.087 0.000 0.648 208 V HN 0.638 nan 8.190 nan 0.000 0.447 209 L N 0.290 121.546 121.223 0.055 0.000 2.043 209 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 209 L C 2.359 179.250 176.870 0.035 0.000 1.075 209 L CA 2.147 57.013 54.840 0.043 0.000 0.752 209 L CB -0.813 41.269 42.059 0.039 0.000 0.891 209 L HN 0.423 nan 8.230 nan 0.000 0.432 210 G N -1.657 107.163 108.800 0.033 0.000 2.404 210 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 210 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 210 G C 1.580 176.498 174.900 0.030 0.000 1.174 210 G CA 0.772 45.889 45.100 0.028 0.000 0.780 210 G HN 0.446 nan 8.290 nan 0.000 0.537 211 S N 1.049 116.771 115.700 0.035 0.000 2.383 211 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 211 S C 2.748 177.366 174.600 0.030 0.000 1.030 211 S CA 1.236 59.456 58.200 0.033 0.000 1.002 211 S CB -0.331 62.892 63.200 0.037 0.000 0.829 211 S HN 0.586 nan 8.310 nan 0.000 0.467 212 A N 1.238 124.077 122.820 0.033 0.000 1.898 212 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 212 A C 1.354 178.952 177.584 0.024 0.000 1.181 212 A CA 1.086 53.141 52.037 0.030 0.000 0.620 212 A CB -0.335 18.685 19.000 0.033 0.000 0.819 212 A HN 0.373 nan 8.150 nan 0.000 0.442 216 L N 1.370 122.601 121.223 0.013 0.000 2.043 216 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 216 L C 2.284 179.159 176.870 0.008 0.000 1.075 216 L CA 2.530 57.377 54.840 0.011 0.000 0.752 216 L CB -0.287 41.779 42.059 0.012 0.000 0.891 216 L HN 0.429 nan 8.230 nan 0.000 0.432 217 E N -1.036 119.170 120.200 0.009 0.000 2.166 217 E HA 0.071 4.421 4.350 -0.000 0.000 0.192 217 E C 0.856 177.460 176.600 0.007 0.000 0.967 217 E CA 0.906 57.311 56.400 0.007 0.000 0.840 217 E CB -0.110 29.595 29.700 0.008 0.000 0.795 217 E HN 0.573 nan 8.360 nan 0.000 0.470 218 T N -2.028 112.531 114.554 0.008 0.000 2.863 218 T HA 0.582 4.932 4.350 -0.000 0.000 0.285 218 T C 0.379 175.084 174.700 0.008 0.000 1.009 218 T CA -0.172 61.933 62.100 0.008 0.000 0.989 218 T CB 2.007 70.880 68.868 0.009 0.000 1.004 218 T HN 0.222 nan 8.240 nan 0.000 0.455 219 G N 3.996 112.800 108.800 0.007 0.000 2.920 219 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.210 219 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.210 219 G C -0.060 174.844 174.900 0.007 0.000 0.806 219 G CA -0.251 44.853 45.100 0.007 0.000 0.853 219 G HN 0.902 nan 8.290 nan 0.000 0.333 220 I N 0.000 120.573 120.570 0.005 0.000 2.984 220 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 220 I CA 0.000 61.303 61.300 0.004 0.000 1.566 220 I CB 0.000 38.001 38.000 0.002 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494