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 2fel_1_G DATA FIRST_RESID 2 DATA SEQUENCE SLSPFEHPFL SGLFGDSEII ELFSAKADID AMIRFETALA QAEAEASIFA DATA SEQUENCE DDEAEAIVSG LSEFAADMSA LRHGVAKDGV VVPELIRQMR AAVAGQAADK DATA SEQUENCE VHFGATSQDV IDTSLMLRLK MAAEIIATRL GHLIDTLGDL ASRDGHKPLT DATA SEQUENCE GYTRMQAAIG ITVADRAAGW IAPLERHLLR LETFAQNGFA LQFGGAAGTL DATA SEQUENCE EKLGDNAGAV RADLAKRLGL ADRPQWHNQR DGIAEFANLL SLVTGTLGKF DATA SEQUENCE GQDIALMAEI GSEIRLSGXX XXXXXXXXXN PVNAETLVTL ARFNAVQISA DATA SEQUENCE LHQSLVQEQE RSGAGWMLEW LTLPQMVTAT GTSLLVAERL AAQIDRLGA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.552 174.600 -0.080 0.000 1.055 2 S CA 0.000 58.081 58.200 -0.198 0.000 1.107 2 S CB 0.000 63.082 63.200 -0.196 0.000 0.593 3 L N 0.957 122.148 121.223 -0.053 0.000 2.046 3 L HA 0.066 4.403 4.340 -0.005 0.000 0.208 3 L C 1.558 178.394 176.870 -0.057 0.000 1.077 3 L CA 1.656 56.474 54.840 -0.037 0.000 0.747 3 L CB -0.478 41.567 42.059 -0.022 0.000 0.896 3 L HN 0.795 nan 8.230 nan 0.000 0.432 4 S N -1.240 114.424 115.700 -0.061 0.000 2.451 4 S HA 0.305 4.772 4.470 -0.005 0.000 0.301 4 S C -1.785 172.710 174.600 -0.174 0.000 1.116 4 S CA -1.608 56.502 58.200 -0.150 0.000 1.093 4 S CB 1.597 64.768 63.200 -0.047 0.000 1.017 4 S HN -0.168 nan 8.310 nan 0.000 0.482 5 P HA -0.074 nan 4.420 nan 0.000 0.218 5 P C 0.776 177.963 177.300 -0.188 0.000 1.146 5 P CA 1.288 64.137 63.100 -0.419 0.000 0.813 5 P CB -0.054 31.078 31.700 -0.947 0.000 0.778 6 F N -0.030 119.852 119.950 -0.115 0.000 2.161 6 F HA -0.163 4.361 4.527 -0.005 0.000 0.300 6 F C 1.821 177.641 175.800 0.033 0.000 1.089 6 F CA 1.111 59.107 58.000 -0.006 0.000 1.282 6 F CB -0.514 38.452 39.000 -0.058 0.000 1.010 6 F HN 0.025 nan 8.300 nan 0.000 0.485 7 E N -2.056 118.251 120.200 0.179 0.000 2.526 7 E HA 0.001 4.348 4.350 -0.005 0.000 0.208 7 E C 0.252 176.883 176.600 0.053 0.000 0.997 7 E CA -0.192 56.272 56.400 0.106 0.000 0.961 7 E CB 0.090 29.832 29.700 0.070 0.000 1.030 7 E HN 0.233 nan 8.360 nan 0.000 0.483 8 H N 1.822 120.855 119.070 -0.062 0.000 2.764 8 H HA 0.039 4.592 4.556 -0.006 0.000 0.341 8 H C -1.765 173.476 175.328 -0.145 0.000 1.072 8 H CA -1.596 54.353 56.048 -0.164 0.000 1.444 8 H CB 1.336 30.947 29.762 -0.252 0.000 1.458 8 H HN -0.137 nan 8.280 nan 0.000 0.572 9 P HA -0.184 nan 4.420 nan 0.000 0.217 9 P C 0.749 178.145 177.300 0.159 0.000 1.148 9 P CA 1.644 64.713 63.100 -0.051 0.000 0.828 9 P CB -0.022 31.589 31.700 -0.149 0.000 0.783 10 F N -3.611 116.556 119.950 0.361 0.000 2.592 10 F HA 0.298 4.822 4.527 -0.005 0.000 0.280 10 F C 1.652 177.528 175.800 0.127 0.000 1.083 10 F CA 0.065 58.188 58.000 0.205 0.000 1.365 10 F CB -1.324 37.758 39.000 0.137 0.000 1.100 10 F HN -0.322 nan 8.300 nan 0.000 0.633 11 L N 1.482 122.768 121.223 0.104 0.000 2.362 11 L HA -0.076 4.261 4.340 -0.005 0.000 0.219 11 L C 2.444 179.419 176.870 0.174 0.000 1.134 11 L CA 1.178 56.044 54.840 0.044 0.000 0.807 11 L CB -0.798 41.061 42.059 -0.334 0.000 0.927 11 L HN 0.448 nan 8.230 nan 0.000 0.447 12 S N -0.377 115.429 115.700 0.177 0.000 2.507 12 S HA -0.095 4.371 4.470 -0.005 0.000 0.235 12 S C 2.033 176.714 174.600 0.134 0.000 0.988 12 S CA 0.720 59.028 58.200 0.181 0.000 0.944 12 S CB -0.665 62.627 63.200 0.153 0.000 0.762 12 S HN 0.454 nan 8.310 nan 0.000 0.526 13 G N 1.263 110.136 108.800 0.123 0.000 2.462 13 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.220 13 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.220 13 G C 1.262 176.168 174.900 0.010 0.000 1.121 13 G CA 1.109 46.252 45.100 0.071 0.000 0.758 13 G HN 0.532 nan 8.290 nan 0.000 0.559 14 L N -2.135 119.074 121.223 -0.023 0.000 2.433 14 L HA 0.525 4.862 4.340 -0.005 0.000 0.200 14 L C 1.568 178.272 176.870 -0.278 0.000 1.059 14 L CA 0.710 55.418 54.840 -0.220 0.000 0.835 14 L CB -0.042 41.774 42.059 -0.405 0.000 1.076 14 L HN 0.105 nan 8.230 nan 0.000 0.481 15 F N 0.496 120.464 119.950 0.029 0.000 2.693 15 F HA 0.424 4.948 4.527 -0.006 0.000 0.303 15 F C 1.423 177.348 175.800 0.208 0.000 1.097 15 F CA -0.095 57.963 58.000 0.097 0.000 1.330 15 F CB -0.252 38.710 39.000 -0.062 0.000 1.067 15 F HN 0.125 nan 8.300 nan 0.000 0.565 16 G N 0.041 108.988 108.800 0.245 0.000 2.483 16 G HA2 0.282 4.239 3.960 -0.005 0.000 0.248 16 G HA3 0.282 4.239 3.960 -0.005 0.000 0.248 16 G C -0.943 174.042 174.900 0.141 0.000 1.248 16 G CA 0.045 45.264 45.100 0.197 0.000 0.838 16 G HN 0.108 nan 8.290 nan 0.000 0.566 17 D N 0.190 120.658 120.400 0.113 0.000 2.934 17 D HA 0.084 4.721 4.640 -0.005 0.000 0.249 17 D C 1.574 177.906 176.300 0.054 0.000 1.293 17 D CA -0.048 53.989 54.000 0.062 0.000 0.812 17 D CB 0.312 41.130 40.800 0.030 0.000 1.439 17 D HN 0.278 nan 8.370 nan 0.000 0.555 18 S N 0.881 116.612 115.700 0.052 0.000 2.400 18 S HA -0.225 4.242 4.470 -0.005 0.000 0.232 18 S C 1.667 176.286 174.600 0.032 0.000 1.025 18 S CA 1.198 59.424 58.200 0.044 0.000 0.993 18 S CB -0.009 63.212 63.200 0.036 0.000 0.808 18 S HN 0.530 nan 8.310 nan 0.000 0.478 19 E N 0.672 120.886 120.200 0.022 0.000 2.072 19 E HA -0.100 4.247 4.350 -0.005 0.000 0.191 19 E C 1.921 178.527 176.600 0.009 0.000 0.985 19 E CA 1.250 57.655 56.400 0.008 0.000 0.801 19 E CB -0.078 29.623 29.700 0.002 0.000 0.750 19 E HN 0.482 nan 8.360 nan 0.000 0.452 20 I N 1.087 121.674 120.570 0.029 0.000 2.333 20 I HA -0.190 3.977 4.170 -0.005 0.000 0.246 20 I C 2.413 178.603 176.117 0.120 0.000 1.106 20 I CA 0.912 62.247 61.300 0.057 0.000 1.411 20 I CB -0.657 37.385 38.000 0.070 0.000 1.082 20 I HN 0.263 nan 8.210 nan 0.000 0.420 21 I N 1.301 121.944 120.570 0.123 0.000 2.286 21 I HA -0.297 3.870 4.170 -0.005 0.000 0.248 21 I C 2.391 178.595 176.117 0.145 0.000 1.115 21 I CA 1.464 62.871 61.300 0.179 0.000 1.392 21 I CB -0.338 37.726 38.000 0.106 0.000 1.065 21 I HN 0.298 nan 8.210 nan 0.000 0.418 22 E N 1.065 121.299 120.200 0.057 0.000 2.338 22 E HA -0.197 4.149 4.350 -0.005 0.000 0.197 22 E C 1.842 178.413 176.600 -0.048 0.000 1.007 22 E CA 1.065 57.473 56.400 0.014 0.000 0.849 22 E CB -0.273 29.427 29.700 -0.001 0.000 0.774 22 E HN 0.240 nan 8.360 nan 0.000 0.506 23 L N -0.228 120.917 121.223 -0.129 0.000 2.465 23 L HA 0.066 4.403 4.340 -0.005 0.000 0.224 23 L C 0.819 177.364 176.870 -0.541 0.000 1.145 23 L CA 1.173 55.805 54.840 -0.348 0.000 0.834 23 L CB -0.610 41.152 42.059 -0.496 0.000 0.944 23 L HN 0.227 nan 8.230 nan 0.000 0.451 24 F N -1.764 118.177 119.950 -0.015 0.000 2.661 24 F HA 0.223 4.747 4.527 -0.005 0.000 0.306 24 F C 1.458 177.242 175.800 -0.027 0.000 1.094 24 F CA -0.637 57.352 58.000 -0.019 0.000 1.254 24 F CB -0.376 38.618 39.000 -0.010 0.000 1.040 24 F HN -0.076 nan 8.300 nan 0.000 0.562 25 S N 0.473 116.221 115.700 0.079 0.000 2.572 25 S HA 0.406 4.872 4.470 -0.005 0.000 0.279 25 S C 1.533 176.140 174.600 0.011 0.000 1.341 25 S CA -0.134 58.090 58.200 0.040 0.000 1.043 25 S CB 1.597 64.806 63.200 0.014 0.000 0.887 25 S HN 0.246 nan 8.310 nan 0.000 0.516 26 A N 2.640 125.461 122.820 0.002 0.000 1.940 26 A HA -0.137 4.180 4.320 -0.005 0.000 0.219 26 A C 2.185 179.758 177.584 -0.018 0.000 1.176 26 A CA 1.810 53.838 52.037 -0.016 0.000 0.631 26 A CB -0.839 18.148 19.000 -0.020 0.000 0.814 26 A HN 0.959 nan 8.150 nan 0.000 0.446 27 K N -0.332 120.058 120.400 -0.017 0.000 2.026 27 K HA -0.100 4.217 4.320 -0.005 0.000 0.208 27 K C 2.199 178.789 176.600 -0.017 0.000 1.048 27 K CA 1.245 57.521 56.287 -0.018 0.000 0.929 27 K CB -0.348 32.140 32.500 -0.021 0.000 0.713 27 K HN 0.365 nan 8.250 nan 0.000 0.439 28 A N 1.559 124.363 122.820 -0.027 0.000 1.902 28 A HA -0.221 4.096 4.320 -0.005 0.000 0.217 28 A C 1.889 179.448 177.584 -0.041 0.000 1.181 28 A CA 2.092 54.103 52.037 -0.044 0.000 0.623 28 A CB -0.793 18.162 19.000 -0.076 0.000 0.818 28 A HN 0.557 nan 8.150 nan 0.000 0.443 29 D N 0.173 120.549 120.400 -0.040 0.000 2.087 29 D HA -0.163 4.474 4.640 -0.005 0.000 0.192 29 D C 1.762 178.055 176.300 -0.011 0.000 0.993 29 D CA 1.716 55.695 54.000 -0.036 0.000 0.828 29 D CB -0.348 40.424 40.800 -0.046 0.000 0.968 29 D HN 0.462 nan 8.370 nan 0.000 0.448 30 I N 0.579 121.150 120.570 0.002 0.000 2.163 30 I HA -0.272 3.895 4.170 -0.005 0.000 0.243 30 I C 1.955 178.112 176.117 0.066 0.000 1.085 30 I CA 1.381 62.706 61.300 0.043 0.000 1.347 30 I CB -0.307 37.723 38.000 0.049 0.000 1.044 30 I HN 0.024 nan 8.210 nan 0.000 0.408 31 D N 1.027 121.452 120.400 0.042 0.000 2.133 31 D HA -0.195 4.442 4.640 -0.005 0.000 0.195 31 D C 2.218 178.546 176.300 0.047 0.000 0.997 31 D CA 1.706 55.733 54.000 0.045 0.000 0.840 31 D CB -0.230 40.581 40.800 0.017 0.000 0.947 31 D HN 0.394 nan 8.370 nan 0.000 0.452 32 A N 0.339 123.177 122.820 0.030 0.000 1.969 32 A HA -0.110 4.207 4.320 -0.005 0.000 0.218 32 A C 2.242 179.879 177.584 0.088 0.000 1.169 32 A CA 1.076 53.138 52.037 0.043 0.000 0.635 32 A CB -0.439 18.568 19.000 0.013 0.000 0.810 32 A HN 0.160 nan 8.150 nan 0.000 0.445 33 M N -0.765 118.882 119.600 0.079 0.000 2.254 33 M HA -0.021 4.456 4.480 -0.005 0.000 0.265 33 M C 1.964 178.357 176.300 0.155 0.000 1.066 33 M CA 1.211 56.575 55.300 0.107 0.000 1.123 33 M CB -0.485 32.145 32.600 0.051 0.000 1.388 33 M HN 0.376 nan 8.290 nan 0.000 0.425 34 I N -0.049 120.592 120.570 0.118 0.000 2.286 34 I HA -0.282 3.884 4.170 -0.005 0.000 0.248 34 I C 2.535 178.705 176.117 0.088 0.000 1.115 34 I CA 1.223 62.582 61.300 0.098 0.000 1.392 34 I CB -0.420 37.656 38.000 0.126 0.000 1.065 34 I HN 0.290 nan 8.210 nan 0.000 0.418 35 R N 0.140 120.696 120.500 0.094 0.000 2.092 35 R HA -0.167 4.170 4.340 -0.005 0.000 0.231 35 R C 2.356 178.702 176.300 0.078 0.000 1.119 35 R CA 1.453 57.594 56.100 0.069 0.000 0.970 35 R CB -0.687 29.650 30.300 0.061 0.000 0.864 35 R HN 0.289 nan 8.270 nan 0.000 0.440 36 F N 2.630 122.586 119.950 0.011 0.000 2.095 36 F HA -0.191 4.334 4.527 -0.004 0.000 0.298 36 F C 2.237 178.041 175.800 0.008 0.000 1.104 36 F CA 1.595 59.600 58.000 0.009 0.000 1.232 36 F CB 0.083 39.106 39.000 0.038 0.000 0.987 36 F HN -0.105 nan 8.300 nan 0.000 0.475 37 E N -0.263 120.019 120.200 0.137 0.000 2.107 37 E HA -0.110 4.237 4.350 -0.005 0.000 0.191 37 E C 2.260 178.833 176.600 -0.045 0.000 0.982 37 E CA 1.531 57.964 56.400 0.055 0.000 0.809 37 E CB -0.822 28.953 29.700 0.124 0.000 0.756 37 E HN 0.393 nan 8.360 nan 0.000 0.459 38 T N 1.633 116.169 114.554 -0.030 0.000 2.622 38 T HA -0.172 4.175 4.350 -0.005 0.000 0.266 38 T C 1.986 176.641 174.700 -0.075 0.000 1.047 38 T CA 1.923 64.002 62.100 -0.034 0.000 1.159 38 T CB -0.294 68.566 68.868 -0.014 0.000 0.863 38 T HN 0.286 nan 8.240 nan 0.000 0.422 39 A N 0.943 123.687 122.820 -0.126 0.000 1.972 39 A HA 0.011 4.328 4.320 -0.005 0.000 0.219 39 A C 2.229 179.664 177.584 -0.248 0.000 1.169 39 A CA 1.127 53.062 52.037 -0.170 0.000 0.635 39 A CB -0.761 18.134 19.000 -0.174 0.000 0.810 39 A HN 0.392 nan 8.150 nan 0.000 0.446 40 L N -0.055 120.949 121.223 -0.365 0.000 2.012 40 L HA -0.131 4.206 4.340 -0.005 0.000 0.210 40 L C 2.690 179.496 176.870 -0.106 0.000 1.073 40 L CA 2.311 56.929 54.840 -0.369 0.000 0.748 40 L CB -0.875 40.931 42.059 -0.421 0.000 0.891 40 L HN 0.345 nan 8.230 nan 0.000 0.431 41 A N -1.276 121.547 122.820 0.005 0.000 1.933 41 A HA -0.264 4.053 4.320 -0.005 0.000 0.218 41 A C 2.169 179.781 177.584 0.046 0.000 1.175 41 A CA 1.912 54.053 52.037 0.173 0.000 0.628 41 A CB -0.553 18.541 19.000 0.157 0.000 0.814 41 A HN 0.688 nan 8.150 nan 0.000 0.444 42 Q N -0.793 118.986 119.800 -0.035 0.000 2.083 42 Q HA 0.001 4.338 4.340 -0.005 0.000 0.198 42 Q C 2.389 178.320 176.000 -0.115 0.000 0.969 42 Q CA 1.209 56.971 55.803 -0.067 0.000 0.838 42 Q CB -0.348 28.353 28.738 -0.062 0.000 0.900 42 Q HN 0.664 nan 8.270 nan 0.000 0.436 43 A N 1.131 123.867 122.820 -0.140 0.000 1.969 43 A HA -0.197 4.120 4.320 -0.005 0.000 0.218 43 A C 1.713 179.200 177.584 -0.161 0.000 1.169 43 A CA 1.332 53.279 52.037 -0.149 0.000 0.635 43 A CB -0.196 18.691 19.000 -0.189 0.000 0.810 43 A HN 0.300 nan 8.150 nan 0.000 0.445 44 E N -0.605 119.469 120.200 -0.209 0.000 2.190 44 E HA 0.113 4.460 4.350 -0.005 0.000 0.191 44 E C 2.208 178.455 176.600 -0.589 0.000 0.978 44 E CA 0.556 56.759 56.400 -0.329 0.000 0.839 44 E CB -0.130 29.404 29.700 -0.278 0.000 0.787 44 E HN 0.591 nan 8.360 nan 0.000 0.473 45 A N 1.310 123.776 122.820 -0.590 0.000 1.930 45 A HA -0.213 4.103 4.320 -0.005 0.000 0.217 45 A C 2.026 179.461 177.584 -0.249 0.000 1.175 45 A CA 1.516 53.276 52.037 -0.462 0.000 0.627 45 A CB -0.312 18.538 19.000 -0.249 0.000 0.815 45 A HN 0.123 nan 8.150 nan 0.000 0.443 46 E N 0.419 120.507 120.200 -0.187 0.000 2.118 46 E HA -0.102 4.245 4.350 -0.005 0.000 0.195 46 E C 1.537 178.071 176.600 -0.110 0.000 0.992 46 E CA 1.549 57.877 56.400 -0.121 0.000 0.804 46 E CB -0.316 29.324 29.700 -0.099 0.000 0.741 46 E HN 0.487 nan 8.360 nan 0.000 0.458 47 A N -0.746 121.997 122.820 -0.130 0.000 2.379 47 A HA 0.292 4.609 4.320 -0.005 0.000 0.236 47 A C 0.550 178.070 177.584 -0.107 0.000 1.272 47 A CA 0.539 52.520 52.037 -0.094 0.000 0.886 47 A CB -0.157 18.805 19.000 -0.064 0.000 0.962 47 A HN 0.125 nan 8.150 nan 0.000 0.504 48 S N -1.211 114.396 115.700 -0.153 0.000 3.587 48 S HA -0.203 4.264 4.470 -0.005 0.000 0.337 48 S C 0.862 175.379 174.600 -0.138 0.000 1.119 48 S CA 1.032 59.148 58.200 -0.139 0.000 0.976 48 S CB -2.418 60.736 63.200 -0.076 0.000 0.922 48 S HN 0.648 nan 8.310 nan 0.000 0.503 49 I N -0.201 120.236 120.570 -0.222 0.000 2.353 49 I HA 0.044 4.211 4.170 -0.005 0.000 0.248 49 I C 0.952 177.013 176.117 -0.093 0.000 1.119 49 I CA 1.294 62.504 61.300 -0.151 0.000 1.417 49 I CB 0.014 37.942 38.000 -0.119 0.000 1.078 49 I HN 0.591 nan 8.210 nan 0.000 0.421 50 F N -1.163 118.729 119.950 -0.097 0.000 2.685 50 F HA 0.814 5.341 4.527 -0.001 0.000 0.315 50 F C -0.181 175.579 175.800 -0.067 0.000 1.126 50 F CA -1.808 56.130 58.000 -0.104 0.000 0.950 50 F CB 0.431 39.341 39.000 -0.149 0.000 1.360 50 F HN -0.311 nan 8.300 nan 0.000 0.469 51 A N 0.636 123.572 122.820 0.194 0.000 2.366 51 A HA 0.281 4.598 4.320 -0.005 0.000 0.249 51 A C 0.729 178.376 177.584 0.106 0.000 1.084 51 A CA -0.126 51.964 52.037 0.087 0.000 0.794 51 A CB -0.113 18.925 19.000 0.063 0.000 1.034 51 A HN 0.839 nan 8.150 nan 0.000 0.491 52 D N 0.638 121.060 120.400 0.036 0.000 2.178 52 D HA -0.164 4.472 4.640 -0.005 0.000 0.201 52 D C 1.252 177.582 176.300 0.051 0.000 0.980 52 D CA 1.959 55.976 54.000 0.028 0.000 0.842 52 D CB -0.263 40.537 40.800 0.001 0.000 0.948 52 D HN 0.792 nan 8.370 nan 0.000 0.472 53 D N 0.730 121.159 120.400 0.048 0.000 2.183 53 D HA -0.132 4.505 4.640 -0.005 0.000 0.203 53 D C 1.639 177.966 176.300 0.045 0.000 0.969 53 D CA 0.775 54.797 54.000 0.036 0.000 0.842 53 D CB -0.587 40.225 40.800 0.021 0.000 0.957 53 D HN 0.243 nan 8.370 nan 0.000 0.484 54 E N 0.468 120.715 120.200 0.077 0.000 2.106 54 E HA -0.053 4.294 4.350 -0.005 0.000 0.192 54 E C 2.239 178.892 176.600 0.089 0.000 0.984 54 E CA 0.932 57.361 56.400 0.048 0.000 0.806 54 E CB -0.152 29.553 29.700 0.007 0.000 0.750 54 E HN 0.392 nan 8.360 nan 0.000 0.458 55 A N 1.505 124.459 122.820 0.223 0.000 1.883 55 A HA -0.259 4.058 4.320 -0.005 0.000 0.217 55 A C 2.094 179.727 177.584 0.081 0.000 1.186 55 A CA 1.760 53.918 52.037 0.201 0.000 0.624 55 A CB -0.442 18.652 19.000 0.156 0.000 0.822 55 A HN 0.119 nan 8.150 nan 0.000 0.444 56 E N 0.234 120.467 120.200 0.055 0.000 2.118 56 E HA -0.107 4.240 4.350 -0.005 0.000 0.195 56 E C 1.967 178.578 176.600 0.018 0.000 0.992 56 E CA 1.621 58.037 56.400 0.028 0.000 0.804 56 E CB -0.469 29.243 29.700 0.020 0.000 0.741 56 E HN 0.496 nan 8.360 nan 0.000 0.458 57 A N -0.240 122.588 122.820 0.014 0.000 2.014 57 A HA -0.028 4.289 4.320 -0.005 0.000 0.218 57 A C 2.239 179.818 177.584 -0.010 0.000 1.163 57 A CA 1.050 53.086 52.037 -0.001 0.000 0.652 57 A CB -0.414 18.578 19.000 -0.012 0.000 0.808 57 A HN 0.316 nan 8.150 nan 0.000 0.449 58 I N -0.908 119.657 120.570 -0.009 0.000 2.277 58 I HA -0.133 4.034 4.170 -0.005 0.000 0.243 58 I C 2.279 178.391 176.117 -0.010 0.000 1.094 58 I CA 0.677 61.965 61.300 -0.020 0.000 1.393 58 I CB -0.225 37.766 38.000 -0.015 0.000 1.078 58 I HN 0.113 nan 8.210 nan 0.000 0.417 59 V N -0.108 119.810 119.914 0.007 0.000 2.295 59 V HA -0.309 3.808 4.120 -0.005 0.000 0.246 59 V C 2.584 178.685 176.094 0.011 0.000 1.049 59 V CA 2.326 64.630 62.300 0.007 0.000 1.024 59 V CB -0.601 31.227 31.823 0.010 0.000 0.648 59 V HN 0.432 nan 8.190 nan 0.000 0.447 60 S N 0.139 115.845 115.700 0.011 0.000 2.368 60 S HA -0.083 4.384 4.470 -0.005 0.000 0.224 60 S C 2.054 176.668 174.600 0.023 0.000 1.029 60 S CA 1.429 59.638 58.200 0.016 0.000 0.988 60 S CB -0.521 62.687 63.200 0.013 0.000 0.838 60 S HN 0.648 nan 8.310 nan 0.000 0.462 61 G N 0.882 109.691 108.800 0.014 0.000 2.448 61 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.219 61 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.219 61 G C 1.233 176.158 174.900 0.042 0.000 1.127 61 G CA 0.572 45.684 45.100 0.021 0.000 0.766 61 G HN 0.531 nan 8.290 nan 0.000 0.552 62 L N 1.261 122.497 121.223 0.022 0.000 2.554 62 L HA 0.085 4.422 4.340 -0.005 0.000 0.225 62 L C 2.844 179.776 176.870 0.102 0.000 1.104 62 L CA 0.748 55.612 54.840 0.039 0.000 0.866 62 L CB 0.140 42.173 42.059 -0.042 0.000 1.047 62 L HN 0.346 nan 8.230 nan 0.000 0.468 63 S N -0.201 115.542 115.700 0.071 0.000 2.447 63 S HA -0.143 4.323 4.470 -0.005 0.000 0.233 63 S C 1.513 176.158 174.600 0.074 0.000 1.006 63 S CA 0.967 59.204 58.200 0.062 0.000 0.957 63 S CB -0.127 63.096 63.200 0.039 0.000 0.773 63 S HN 0.632 nan 8.310 nan 0.000 0.507 64 E N -0.001 120.256 120.200 0.095 0.000 2.290 64 E HA 0.159 4.506 4.350 -0.005 0.000 0.197 64 E C 0.277 176.942 176.600 0.108 0.000 0.948 64 E CA -0.658 55.790 56.400 0.081 0.000 0.895 64 E CB -0.647 29.090 29.700 0.062 0.000 0.865 64 E HN 0.454 nan 8.360 nan 0.000 0.486 65 F N 3.294 123.246 119.950 0.003 0.000 2.369 65 F HA -0.056 4.468 4.527 -0.005 0.000 0.425 65 F C -0.112 175.688 175.800 0.001 0.000 0.929 65 F CA 0.178 58.180 58.000 0.003 0.000 1.127 65 F CB 0.311 39.315 39.000 0.006 0.000 0.883 65 F HN 0.084 nan 8.300 nan 0.000 0.528 66 A N 5.878 128.275 122.820 -0.705 0.000 2.365 66 A HA 0.853 5.170 4.320 -0.005 0.000 0.318 66 A C -0.821 176.145 177.584 -1.031 0.000 1.091 66 A CA -0.315 51.324 52.037 -0.664 0.000 0.763 66 A CB 1.004 19.821 19.000 -0.305 0.000 1.248 66 A HN 1.330 nan 8.150 nan 0.000 0.442 67 A N 1.416 123.805 122.820 -0.718 0.000 2.327 67 A HA 0.536 4.852 4.320 -0.005 0.000 0.283 67 A C -0.187 177.261 177.584 -0.226 0.000 1.127 67 A CA -0.328 51.433 52.037 -0.461 0.000 0.810 67 A CB 0.215 19.129 19.000 -0.143 0.000 1.066 67 A HN 0.789 nan 8.150 nan 0.000 0.492 68 D N 2.547 122.871 120.400 -0.127 0.000 2.344 68 D HA 0.153 4.789 4.640 -0.005 0.000 0.253 68 D C 0.858 177.140 176.300 -0.030 0.000 1.255 68 D CA -0.254 53.709 54.000 -0.062 0.000 0.894 68 D CB 0.650 41.436 40.800 -0.024 0.000 1.067 68 D HN 0.401 nan 8.370 nan 0.000 0.492 69 M N 2.965 122.544 119.600 -0.036 0.000 2.175 69 M HA -0.098 4.379 4.480 -0.005 0.000 0.264 69 M C 1.754 178.054 176.300 -0.001 0.000 1.063 69 M CA 1.354 56.642 55.300 -0.020 0.000 1.119 69 M CB -0.345 32.239 32.600 -0.027 0.000 1.377 69 M HN 0.268 nan 8.290 nan 0.000 0.415 70 S N 0.016 115.717 115.700 0.001 0.000 2.402 70 S HA 0.026 4.493 4.470 -0.005 0.000 0.229 70 S C 1.938 176.567 174.600 0.048 0.000 1.021 70 S CA 1.072 59.281 58.200 0.016 0.000 0.974 70 S CB -0.470 62.731 63.200 0.001 0.000 0.800 70 S HN 0.657 nan 8.310 nan 0.000 0.484 71 A N 1.089 123.938 122.820 0.048 0.000 1.929 71 A HA 0.130 4.446 4.320 -0.005 0.000 0.216 71 A C 2.022 179.656 177.584 0.083 0.000 1.176 71 A CA 0.775 52.864 52.037 0.088 0.000 0.628 71 A CB -0.498 18.542 19.000 0.068 0.000 0.816 71 A HN 0.445 nan 8.150 nan 0.000 0.444 72 L N -1.168 120.084 121.223 0.047 0.000 2.056 72 L HA -0.130 4.207 4.340 -0.005 0.000 0.207 72 L C 2.799 179.680 176.870 0.019 0.000 1.078 72 L CA 1.459 56.314 54.840 0.026 0.000 0.749 72 L CB -0.485 41.582 42.059 0.014 0.000 0.901 72 L HN 0.429 nan 8.230 nan 0.000 0.433 73 R N -0.679 119.841 120.500 0.033 0.000 2.081 73 R HA -0.218 4.118 4.340 -0.005 0.000 0.235 73 R C 2.448 178.788 176.300 0.067 0.000 1.131 73 R CA 1.545 57.667 56.100 0.037 0.000 0.960 73 R CB -0.339 29.982 30.300 0.036 0.000 0.856 73 R HN 0.465 nan 8.270 nan 0.000 0.436 74 H N -0.876 118.193 119.070 -0.000 0.000 2.462 74 H HA -0.031 4.522 4.556 -0.005 0.000 0.292 74 H C 1.628 176.961 175.328 0.007 0.000 1.049 74 H CA 1.268 57.318 56.048 0.004 0.000 1.334 74 H CB 0.123 29.887 29.762 0.003 0.000 1.404 74 H HN 0.376 nan 8.280 nan 0.000 0.544 75 G N 0.847 109.578 108.800 -0.115 0.000 2.418 75 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.217 75 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.217 75 G C 1.798 176.634 174.900 -0.107 0.000 1.158 75 G CA 1.196 46.211 45.100 -0.141 0.000 0.771 75 G HN 0.440 nan 8.290 nan 0.000 0.545 76 V N -0.449 119.431 119.914 -0.056 0.000 2.871 76 V HA 0.326 4.443 4.120 -0.005 0.000 0.256 76 V C 2.786 178.864 176.094 -0.028 0.000 1.082 76 V CA 1.654 63.936 62.300 -0.029 0.000 1.105 76 V CB -0.369 31.449 31.823 -0.009 0.000 0.713 76 V HN 0.381 nan 8.190 nan 0.000 0.473 77 A N -0.030 122.764 122.820 -0.042 0.000 1.940 77 A HA -0.166 4.151 4.320 -0.005 0.000 0.219 77 A C 2.381 179.930 177.584 -0.058 0.000 1.176 77 A CA 2.100 54.122 52.037 -0.026 0.000 0.631 77 A CB -0.535 18.478 19.000 0.022 0.000 0.814 77 A HN 0.551 nan 8.150 nan 0.000 0.446 78 K N -1.475 118.842 120.400 -0.138 0.000 2.314 78 K HA -0.021 4.296 4.320 -0.005 0.000 0.198 78 K C 0.298 176.859 176.600 -0.064 0.000 1.045 78 K CA 1.089 57.301 56.287 -0.125 0.000 0.988 78 K CB 0.186 32.548 32.500 -0.231 0.000 0.783 78 K HN 0.457 nan 8.250 nan 0.000 0.484 79 D N -1.942 118.428 120.400 -0.049 0.000 2.448 79 D HA 0.090 4.727 4.640 -0.005 0.000 0.256 79 D C 0.935 177.246 176.300 0.018 0.000 1.108 79 D CA 0.811 54.803 54.000 -0.013 0.000 0.848 79 D CB 1.431 42.223 40.800 -0.014 0.000 1.281 79 D HN 0.289 nan 8.370 nan 0.000 0.509 80 G N 1.418 110.231 108.800 0.022 0.000 2.175 80 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.244 80 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.244 80 G C 0.131 175.095 174.900 0.107 0.000 0.982 80 G CA 0.437 45.571 45.100 0.056 0.000 0.641 80 G HN 0.492 nan 8.290 nan 0.000 0.527 81 V N 0.264 120.221 119.914 0.072 0.000 2.932 81 V HA 0.600 4.716 4.120 -0.005 0.000 0.307 81 V C 1.331 177.426 176.094 0.001 0.000 1.147 81 V CA 0.277 62.618 62.300 0.070 0.000 0.951 81 V CB 2.017 33.920 31.823 0.133 0.000 1.031 81 V HN 0.941 nan 8.190 nan 0.000 0.426 82 V N 4.090 123.976 119.914 -0.047 0.000 2.548 82 V HA -0.041 4.076 4.120 -0.005 0.000 0.249 82 V C 2.266 178.335 176.094 -0.041 0.000 1.055 82 V CA 2.142 64.412 62.300 -0.050 0.000 1.065 82 V CB -0.839 30.942 31.823 -0.070 0.000 0.681 82 V HN 1.223 nan 8.190 nan 0.000 0.462 83 V N 0.843 120.731 119.914 -0.044 0.000 2.358 83 V HA -0.022 4.095 4.120 -0.005 0.000 0.246 83 V C 0.480 176.506 176.094 -0.114 0.000 1.047 83 V CA 2.256 64.503 62.300 -0.089 0.000 1.035 83 V CB -1.470 30.286 31.823 -0.111 0.000 0.658 83 V HN 0.470 nan 8.190 nan 0.000 0.452 84 P HA -0.225 nan 4.420 nan 0.000 0.215 84 P C 1.700 178.974 177.300 -0.043 0.000 1.163 84 P CA 2.430 65.501 63.100 -0.047 0.000 0.894 84 P CB -0.064 31.629 31.700 -0.012 0.000 0.791 85 E N -0.715 119.466 120.200 -0.030 0.000 2.107 85 E HA -0.147 4.200 4.350 -0.005 0.000 0.191 85 E C 1.818 178.423 176.600 0.008 0.000 0.982 85 E CA 0.684 57.079 56.400 -0.008 0.000 0.809 85 E CB -1.215 28.481 29.700 -0.005 0.000 0.756 85 E HN 0.002 nan 8.360 nan 0.000 0.459 86 L N 0.202 121.421 121.223 -0.006 0.000 2.012 86 L HA -0.135 4.202 4.340 -0.005 0.000 0.210 86 L C 2.001 178.848 176.870 -0.039 0.000 1.073 86 L CA 1.536 56.389 54.840 0.020 0.000 0.748 86 L CB -0.434 41.627 42.059 0.002 0.000 0.891 86 L HN 0.229 nan 8.230 nan 0.000 0.431 87 I N -0.342 120.158 120.570 -0.117 0.000 2.252 87 I HA -0.230 3.937 4.170 -0.005 0.000 0.245 87 I C 2.661 178.727 176.117 -0.084 0.000 1.102 87 I CA 1.216 62.423 61.300 -0.155 0.000 1.385 87 I CB -1.407 36.437 38.000 -0.260 0.000 1.064 87 I HN 0.438 nan 8.210 nan 0.000 0.414 88 R N 1.038 121.514 120.500 -0.040 0.000 2.105 88 R HA -0.210 4.126 4.340 -0.005 0.000 0.239 88 R C 2.082 178.394 176.300 0.020 0.000 1.135 88 R CA 1.598 57.696 56.100 -0.004 0.000 0.967 88 R CB -0.045 30.262 30.300 0.011 0.000 0.861 88 R HN 0.498 nan 8.270 nan 0.000 0.442 89 Q N -0.541 119.293 119.800 0.056 0.000 2.172 89 Q HA -0.063 4.273 4.340 -0.005 0.000 0.200 89 Q C 2.162 178.216 176.000 0.089 0.000 0.964 89 Q CA 1.355 57.256 55.803 0.164 0.000 0.855 89 Q CB 0.062 29.001 28.738 0.335 0.000 0.918 89 Q HN 0.397 nan 8.270 nan 0.000 0.444 90 M N -0.187 119.285 119.600 -0.212 0.000 2.254 90 M HA -0.111 4.366 4.480 -0.005 0.000 0.265 90 M C 1.928 178.102 176.300 -0.210 0.000 1.066 90 M CA 1.313 56.312 55.300 -0.502 0.000 1.123 90 M CB -0.027 32.255 32.600 -0.530 0.000 1.388 90 M HN 0.077 nan 8.290 nan 0.000 0.425 91 R N 0.011 120.449 120.500 -0.102 0.000 2.148 91 R HA 0.006 4.342 4.340 -0.005 0.000 0.223 91 R C 2.247 178.535 176.300 -0.021 0.000 1.088 91 R CA 1.189 57.258 56.100 -0.053 0.000 0.985 91 R CB -0.341 29.942 30.300 -0.028 0.000 0.880 91 R HN 0.332 nan 8.270 nan 0.000 0.451 92 A N 1.077 123.903 122.820 0.009 0.000 1.968 92 A HA 0.012 4.329 4.320 -0.005 0.000 0.217 92 A C 2.136 179.750 177.584 0.050 0.000 1.169 92 A CA 1.399 53.458 52.037 0.038 0.000 0.638 92 A CB -0.203 18.837 19.000 0.067 0.000 0.812 92 A HN 0.336 nan 8.150 nan 0.000 0.446 93 A N -0.831 122.025 122.820 0.059 0.000 2.238 93 A HA 0.446 4.763 4.320 -0.005 0.000 0.208 93 A C 0.510 178.109 177.584 0.025 0.000 1.177 93 A CA 0.264 52.350 52.037 0.082 0.000 0.804 93 A CB -0.174 18.944 19.000 0.196 0.000 0.823 93 A HN 0.228 nan 8.150 nan 0.000 0.482 94 V N 0.912 120.820 119.914 -0.010 0.000 2.398 94 V HA 0.553 4.670 4.120 -0.005 0.000 0.286 94 V C 0.598 176.682 176.094 -0.016 0.000 1.026 94 V CA -0.708 61.579 62.300 -0.023 0.000 0.868 94 V CB 0.995 32.788 31.823 -0.051 0.000 0.982 94 V HN 0.431 nan 8.190 nan 0.000 0.443 95 A N 4.318 127.131 122.820 -0.011 0.000 2.440 95 A HA 0.688 5.005 4.320 -0.005 0.000 0.251 95 A C 1.062 178.633 177.584 -0.021 0.000 1.089 95 A CA 0.777 52.808 52.037 -0.010 0.000 0.779 95 A CB -0.321 18.676 19.000 -0.004 0.000 1.022 95 A HN 2.064 nan 8.150 nan 0.000 0.492 96 G N 1.355 110.144 108.800 -0.019 0.000 2.525 96 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.248 96 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.248 96 G C 0.402 175.279 174.900 -0.038 0.000 1.238 96 G CA 0.295 45.380 45.100 -0.025 0.000 0.926 96 G HN 0.824 nan 8.290 nan 0.000 0.574 97 Q N 0.052 119.824 119.800 -0.047 0.000 2.360 97 Q HA 0.348 4.685 4.340 -0.005 0.000 0.202 97 Q C 2.602 178.539 176.000 -0.105 0.000 0.915 97 Q CA 1.146 56.911 55.803 -0.064 0.000 0.943 97 Q CB 0.371 29.075 28.738 -0.057 0.000 1.064 97 Q HN 0.963 nan 8.270 nan 0.000 0.511 98 A N 0.899 123.655 122.820 -0.107 0.000 2.119 98 A HA 0.073 4.389 4.320 -0.005 0.000 0.217 98 A C 2.161 179.643 177.584 -0.171 0.000 1.153 98 A CA 1.164 53.103 52.037 -0.162 0.000 0.692 98 A CB -0.186 18.748 19.000 -0.110 0.000 0.799 98 A HN 0.307 nan 8.150 nan 0.000 0.458 99 A N -0.091 122.663 122.820 -0.109 0.000 2.172 99 A HA -0.063 4.254 4.320 -0.005 0.000 0.216 99 A C 1.304 178.840 177.584 -0.081 0.000 1.154 99 A CA 1.409 53.395 52.037 -0.085 0.000 0.701 99 A CB -0.299 18.669 19.000 -0.053 0.000 0.789 99 A HN 0.423 nan 8.150 nan 0.000 0.465 100 D N -0.352 119.983 120.400 -0.109 0.000 2.347 100 D HA -0.010 4.627 4.640 -0.005 0.000 0.213 100 D C 1.306 177.532 176.300 -0.124 0.000 0.985 100 D CA 0.622 54.570 54.000 -0.085 0.000 0.879 100 D CB 0.112 40.859 40.800 -0.089 0.000 0.919 100 D HN 0.238 nan 8.370 nan 0.000 0.526 101 K N 0.456 120.697 120.400 -0.265 0.000 2.361 101 K HA 0.099 4.415 4.320 -0.005 0.000 0.194 101 K C 0.754 177.253 176.600 -0.168 0.000 1.032 101 K CA -0.135 55.885 56.287 -0.447 0.000 1.048 101 K CB 0.396 32.169 32.500 -1.210 0.000 0.842 101 K HN 0.078 nan 8.250 nan 0.000 0.526 102 V N 2.068 121.942 119.914 -0.066 0.000 2.585 102 V HA 0.012 4.129 4.120 -0.005 0.000 0.296 102 V C 0.563 176.788 176.094 0.218 0.000 1.035 102 V CA 0.593 62.927 62.300 0.055 0.000 1.084 102 V CB 0.024 31.847 31.823 -0.000 0.000 0.953 102 V HN 0.812 nan 8.190 nan 0.000 0.483 103 H N 3.193 122.347 119.070 0.140 0.000 3.428 103 H HA -0.227 4.326 4.556 -0.005 0.000 0.204 103 H C -0.305 175.165 175.328 0.237 0.000 1.078 103 H CA 0.935 57.100 56.048 0.195 0.000 1.183 103 H CB -2.089 27.754 29.762 0.136 0.000 1.132 103 H HN 0.825 nan 8.280 nan 0.000 0.323 104 F N 1.284 121.288 119.950 0.090 0.000 2.571 104 F HA 0.338 4.861 4.527 -0.007 0.000 0.384 104 F C 1.660 177.519 175.800 0.099 0.000 1.058 104 F CA 1.998 60.044 58.000 0.076 0.000 1.200 104 F CB 0.055 39.134 39.000 0.132 0.000 1.077 104 F HN 0.459 nan 8.300 nan 0.000 0.558 105 G N 3.602 112.020 108.800 -0.636 0.000 2.176 105 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.253 105 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.253 105 G C -0.029 174.742 174.900 -0.216 0.000 0.979 105 G CA -0.051 44.762 45.100 -0.477 0.000 0.641 105 G HN 1.262 nan 8.290 nan 0.000 0.530 106 A N -0.841 121.868 122.820 -0.186 0.000 2.311 106 A HA 0.931 5.248 4.320 -0.005 0.000 0.334 106 A C 0.223 177.606 177.584 -0.334 0.000 1.139 106 A CA 0.754 52.723 52.037 -0.113 0.000 0.830 106 A CB 1.709 20.778 19.000 0.115 0.000 1.234 106 A HN 1.029 nan 8.150 nan 0.000 0.483 107 T N -0.904 113.589 114.554 -0.101 0.000 2.910 107 T HA 0.420 4.767 4.350 -0.005 0.000 0.287 107 T C 1.410 176.178 174.700 0.113 0.000 1.050 107 T CA 0.251 62.345 62.100 -0.011 0.000 1.011 107 T CB 1.363 70.179 68.868 -0.087 0.000 1.195 107 T HN 0.535 nan 8.240 nan 0.000 0.540 108 S N 0.561 116.339 115.700 0.131 0.000 2.370 108 S HA -0.148 4.319 4.470 -0.005 0.000 0.226 108 S C 1.914 176.575 174.600 0.102 0.000 1.033 108 S CA 1.612 59.897 58.200 0.141 0.000 1.011 108 S CB -0.362 62.938 63.200 0.166 0.000 0.852 108 S HN 0.739 nan 8.310 nan 0.000 0.457 109 Q N 0.657 120.434 119.800 -0.040 0.000 2.226 109 Q HA -0.180 4.157 4.340 -0.005 0.000 0.204 109 Q C 1.166 177.055 176.000 -0.185 0.000 0.975 109 Q CA 1.363 57.044 55.803 -0.202 0.000 0.866 109 Q CB -0.060 28.137 28.738 -0.901 0.000 0.915 109 Q HN 0.440 nan 8.270 nan 0.000 0.440 110 D N -0.192 120.109 120.400 -0.164 0.000 2.078 110 D HA -0.178 4.459 4.640 -0.005 0.000 0.193 110 D C 1.896 177.884 176.300 -0.521 0.000 0.990 110 D CA 1.649 55.547 54.000 -0.170 0.000 0.827 110 D CB -0.488 40.346 40.800 0.055 0.000 0.975 110 D HN 0.295 nan 8.370 nan 0.000 0.451 111 V N 0.474 120.009 119.914 -0.633 0.000 2.548 111 V HA -0.139 3.977 4.120 -0.005 0.000 0.249 111 V C 2.168 178.087 176.094 -0.291 0.000 1.055 111 V CA 1.009 62.841 62.300 -0.780 0.000 1.065 111 V CB -0.401 31.149 31.823 -0.455 0.000 0.681 111 V HN 0.109 nan 8.190 nan 0.000 0.462 112 I N 0.424 120.936 120.570 -0.097 0.000 2.163 112 I HA -0.130 4.037 4.170 -0.005 0.000 0.240 112 I C 2.374 178.543 176.117 0.087 0.000 1.081 112 I CA 2.030 63.343 61.300 0.022 0.000 1.353 112 I CB -0.509 37.604 38.000 0.189 0.000 1.054 112 I HN 0.288 nan 8.210 nan 0.000 0.407 113 D N 0.201 120.678 120.400 0.128 0.000 2.183 113 D HA -0.110 4.527 4.640 -0.005 0.000 0.203 113 D C 2.208 178.621 176.300 0.188 0.000 0.969 113 D CA 1.241 55.348 54.000 0.180 0.000 0.842 113 D CB -0.174 40.598 40.800 -0.047 0.000 0.957 113 D HN 0.232 nan 8.370 nan 0.000 0.484 114 T N -0.373 114.222 114.554 0.069 0.000 2.777 114 T HA -0.147 4.199 4.350 -0.005 0.000 0.266 114 T C 1.994 176.769 174.700 0.126 0.000 1.040 114 T CA 1.474 63.659 62.100 0.143 0.000 1.141 114 T CB -0.260 68.679 68.868 0.118 0.000 0.868 114 T HN 0.066 nan 8.240 nan 0.000 0.444 115 S N 0.995 116.727 115.700 0.053 0.000 2.370 115 S HA -0.108 4.359 4.470 -0.005 0.000 0.226 115 S C 2.048 176.677 174.600 0.047 0.000 1.033 115 S CA 1.027 59.251 58.200 0.041 0.000 1.011 115 S CB -0.498 62.703 63.200 0.000 0.000 0.852 115 S HN 0.318 nan 8.310 nan 0.000 0.457 116 L N 1.361 122.643 121.223 0.099 0.000 2.012 116 L HA 0.001 4.338 4.340 -0.005 0.000 0.210 116 L C 2.395 179.349 176.870 0.140 0.000 1.073 116 L CA 1.975 56.902 54.840 0.145 0.000 0.748 116 L CB -0.655 41.554 42.059 0.249 0.000 0.891 116 L HN 0.305 nan 8.230 nan 0.000 0.431 117 M N -1.106 118.619 119.600 0.208 0.000 2.159 117 M HA -0.176 4.301 4.480 -0.005 0.000 0.263 117 M C 2.349 178.670 176.300 0.034 0.000 1.063 117 M CA 1.616 57.046 55.300 0.217 0.000 1.110 117 M CB -1.105 31.705 32.600 0.350 0.000 1.374 117 M HN 0.314 nan 8.290 nan 0.000 0.411 118 L N -0.727 120.514 121.223 0.029 0.000 2.012 118 L HA -0.250 4.086 4.340 -0.005 0.000 0.210 118 L C 2.636 179.418 176.870 -0.147 0.000 1.073 118 L CA 1.448 56.262 54.840 -0.044 0.000 0.748 118 L CB -0.502 41.560 42.059 0.005 0.000 0.891 118 L HN 0.296 nan 8.230 nan 0.000 0.431 119 R N -0.446 119.967 120.500 -0.146 0.000 2.119 119 R HA -0.039 4.297 4.340 -0.005 0.000 0.222 119 R C 2.269 178.393 176.300 -0.293 0.000 1.088 119 R CA 0.770 56.727 56.100 -0.239 0.000 0.984 119 R CB -0.209 29.917 30.300 -0.291 0.000 0.884 119 R HN 0.307 nan 8.270 nan 0.000 0.447 120 L N 0.974 122.057 121.223 -0.232 0.000 2.131 120 L HA -0.190 4.146 4.340 -0.005 0.000 0.210 120 L C 2.609 179.071 176.870 -0.679 0.000 1.092 120 L CA 1.376 56.071 54.840 -0.242 0.000 0.759 120 L CB -0.409 41.580 42.059 -0.117 0.000 0.903 120 L HN 0.204 nan 8.230 nan 0.000 0.435 121 K N 0.402 120.184 120.400 -1.029 0.000 2.026 121 K HA -0.179 4.138 4.320 -0.005 0.000 0.208 121 K C 2.198 178.505 176.600 -0.488 0.000 1.048 121 K CA 1.387 56.952 56.287 -1.203 0.000 0.929 121 K CB -0.019 32.009 32.500 -0.787 0.000 0.713 121 K HN 0.179 nan 8.250 nan 0.000 0.439 122 M N 0.242 119.651 119.600 -0.319 0.000 2.108 122 M HA -0.161 4.316 4.480 -0.005 0.000 0.261 122 M C 2.355 178.579 176.300 -0.128 0.000 1.066 122 M CA 1.785 56.976 55.300 -0.181 0.000 1.107 122 M CB -0.319 32.184 32.600 -0.162 0.000 1.356 122 M HN 0.249 nan 8.290 nan 0.000 0.406 123 A N 0.441 123.183 122.820 -0.130 0.000 1.902 123 A HA -0.075 4.242 4.320 -0.005 0.000 0.217 123 A C 2.392 180.020 177.584 0.074 0.000 1.181 123 A CA 2.007 54.040 52.037 -0.007 0.000 0.623 123 A CB -1.013 18.031 19.000 0.073 0.000 0.818 123 A HN 0.508 nan 8.150 nan 0.000 0.443 124 A N -0.449 122.426 122.820 0.091 0.000 1.969 124 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 124 A C 1.912 179.583 177.584 0.145 0.000 1.169 124 A CA 1.570 53.743 52.037 0.226 0.000 0.635 124 A CB -0.470 18.775 19.000 0.410 0.000 0.810 124 A HN 0.646 nan 8.150 nan 0.000 0.445 125 E N -0.384 119.852 120.200 0.059 0.000 2.077 125 E HA -0.151 4.196 4.350 -0.005 0.000 0.193 125 E C 1.840 178.469 176.600 0.048 0.000 0.989 125 E CA 1.223 57.655 56.400 0.052 0.000 0.800 125 E CB -0.255 29.451 29.700 0.010 0.000 0.746 125 E HN 0.715 nan 8.360 nan 0.000 0.452 126 I N 0.881 121.471 120.570 0.033 0.000 2.202 126 I HA -0.266 3.900 4.170 -0.005 0.000 0.242 126 I C 2.340 178.486 176.117 0.048 0.000 1.091 126 I CA 0.955 62.272 61.300 0.029 0.000 1.368 126 I CB -0.167 37.841 38.000 0.014 0.000 1.058 126 I HN 0.096 nan 8.210 nan 0.000 0.410 127 I N 0.809 121.421 120.570 0.070 0.000 2.163 127 I HA -0.329 3.838 4.170 -0.005 0.000 0.243 127 I C 2.778 178.947 176.117 0.087 0.000 1.085 127 I CA 1.503 62.850 61.300 0.079 0.000 1.347 127 I CB -0.487 37.572 38.000 0.097 0.000 1.044 127 I HN 0.207 nan 8.210 nan 0.000 0.408 128 A N 0.093 122.975 122.820 0.103 0.000 1.933 128 A HA -0.196 4.121 4.320 -0.005 0.000 0.218 128 A C 2.357 179.992 177.584 0.086 0.000 1.175 128 A CA 2.387 54.486 52.037 0.103 0.000 0.628 128 A CB -0.971 18.099 19.000 0.118 0.000 0.814 128 A HN 0.401 nan 8.150 nan 0.000 0.444 129 T N -0.531 114.066 114.554 0.073 0.000 2.770 129 T HA -0.092 4.255 4.350 -0.005 0.000 0.263 129 T C 2.078 176.827 174.700 0.081 0.000 1.039 129 T CA 1.401 63.541 62.100 0.067 0.000 1.142 129 T CB -0.195 68.699 68.868 0.043 0.000 0.868 129 T HN 0.509 nan 8.240 nan 0.000 0.435 130 R N 0.246 120.785 120.500 0.065 0.000 2.096 130 R HA 0.015 4.352 4.340 -0.005 0.000 0.235 130 R C 2.295 178.655 176.300 0.101 0.000 1.127 130 R CA 0.788 56.931 56.100 0.072 0.000 0.968 130 R CB -0.501 29.826 30.300 0.045 0.000 0.861 130 R HN 0.186 nan 8.270 nan 0.000 0.440 131 L N 0.368 121.643 121.223 0.087 0.000 2.017 131 L HA -0.053 4.284 4.340 -0.005 0.000 0.208 131 L C 2.205 179.119 176.870 0.073 0.000 1.073 131 L CA 2.056 56.945 54.840 0.081 0.000 0.745 131 L CB -1.253 40.859 42.059 0.088 0.000 0.894 131 L HN 0.215 nan 8.230 nan 0.000 0.432 132 G N -1.836 107.013 108.800 0.081 0.000 2.421 132 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.216 132 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.216 132 G C 1.705 176.646 174.900 0.068 0.000 1.171 132 G CA 0.887 46.027 45.100 0.066 0.000 0.775 132 G HN 0.581 nan 8.290 nan 0.000 0.543 133 H N 0.147 119.225 119.070 0.014 0.000 2.387 133 H HA -0.030 4.522 4.556 -0.006 0.000 0.299 133 H C 2.467 177.795 175.328 -0.000 0.000 1.090 133 H CA 1.503 57.556 56.048 0.009 0.000 1.332 133 H CB -0.047 29.722 29.762 0.012 0.000 1.386 133 H HN 0.275 nan 8.280 nan 0.000 0.516 134 L N 0.890 122.167 121.223 0.090 0.000 2.109 134 L HA -0.052 4.285 4.340 -0.005 0.000 0.207 134 L C 2.416 179.249 176.870 -0.063 0.000 1.086 134 L CA 1.077 55.929 54.840 0.019 0.000 0.760 134 L CB -0.720 41.360 42.059 0.035 0.000 0.910 134 L HN 0.218 nan 8.230 nan 0.000 0.437 135 I N -0.090 120.454 120.570 -0.044 0.000 2.163 135 I HA -0.329 3.837 4.170 -0.005 0.000 0.243 135 I C 2.030 178.104 176.117 -0.071 0.000 1.085 135 I CA 1.550 62.820 61.300 -0.051 0.000 1.347 135 I CB -0.511 37.474 38.000 -0.026 0.000 1.044 135 I HN 0.292 nan 8.210 nan 0.000 0.408 136 D N 0.271 120.610 120.400 -0.102 0.000 2.123 136 D HA -0.155 4.481 4.640 -0.005 0.000 0.196 136 D C 2.232 178.447 176.300 -0.142 0.000 0.992 136 D CA 1.758 55.680 54.000 -0.130 0.000 0.833 136 D CB -0.561 40.130 40.800 -0.180 0.000 0.954 136 D HN 0.295 nan 8.370 nan 0.000 0.455 137 T N 1.108 115.548 114.554 -0.189 0.000 2.746 137 T HA -0.112 4.235 4.350 -0.005 0.000 0.267 137 T C 1.856 176.521 174.700 -0.059 0.000 1.039 137 T CA 0.496 62.519 62.100 -0.128 0.000 1.142 137 T CB -0.181 68.626 68.868 -0.103 0.000 0.866 137 T HN 0.004 nan 8.240 nan 0.000 0.444 138 L N 1.172 122.354 121.223 -0.068 0.000 2.141 138 L HA 0.154 4.490 4.340 -0.005 0.000 0.209 138 L C 2.756 179.633 176.870 0.012 0.000 1.094 138 L CA 1.399 56.222 54.840 -0.029 0.000 0.763 138 L CB -1.465 40.538 42.059 -0.092 0.000 0.908 138 L HN 0.370 nan 8.230 nan 0.000 0.437 139 G N -1.351 107.435 108.800 -0.022 0.000 2.422 139 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.218 139 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.218 139 G C 1.251 176.139 174.900 -0.020 0.000 1.140 139 G CA 0.533 45.620 45.100 -0.021 0.000 0.775 139 G HN 0.307 nan 8.290 nan 0.000 0.545 140 D N 0.434 120.819 120.400 -0.025 0.000 2.144 140 D HA -0.024 4.613 4.640 -0.005 0.000 0.200 140 D C 2.609 178.911 176.300 0.004 0.000 0.978 140 D CA 0.265 54.254 54.000 -0.019 0.000 0.833 140 D CB -0.127 40.657 40.800 -0.027 0.000 0.961 140 D HN 0.267 nan 8.370 nan 0.000 0.470 141 L N 0.363 121.606 121.223 0.033 0.000 2.046 141 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 141 L C 2.350 179.255 176.870 0.058 0.000 1.077 141 L CA 1.172 56.056 54.840 0.073 0.000 0.747 141 L CB -0.367 41.782 42.059 0.150 0.000 0.896 141 L HN 0.005 nan 8.230 nan 0.000 0.432 142 A N -0.335 122.507 122.820 0.037 0.000 2.016 142 A HA -0.105 4.211 4.320 -0.005 0.000 0.217 142 A C 2.381 179.931 177.584 -0.056 0.000 1.162 142 A CA 1.412 53.446 52.037 -0.006 0.000 0.662 142 A CB -0.309 18.678 19.000 -0.021 0.000 0.812 142 A HN 0.496 nan 8.150 nan 0.000 0.450 143 S N -0.733 114.935 115.700 -0.054 0.000 2.496 143 S HA 0.016 4.483 4.470 -0.005 0.000 0.224 143 S C 1.858 176.405 174.600 -0.087 0.000 0.996 143 S CA 0.596 58.742 58.200 -0.091 0.000 0.927 143 S CB -0.172 62.988 63.200 -0.066 0.000 0.774 143 S HN 0.613 nan 8.310 nan 0.000 0.524 144 R N 1.554 122.027 120.500 -0.045 0.000 2.055 144 R HA 0.002 4.339 4.340 -0.005 0.000 0.228 144 R C 0.454 176.733 176.300 -0.034 0.000 1.143 144 R CA 1.739 57.822 56.100 -0.029 0.000 0.945 144 R CB -0.031 30.269 30.300 0.001 0.000 0.841 144 R HN 0.285 nan 8.270 nan 0.000 0.429 145 D N -1.453 118.936 120.400 -0.019 0.000 2.479 145 D HA 0.115 4.752 4.640 -0.005 0.000 0.218 145 D C 1.058 177.351 176.300 -0.012 0.000 1.177 145 D CA 0.146 54.145 54.000 -0.002 0.000 0.830 145 D CB 1.069 41.891 40.800 0.036 0.000 1.014 145 D HN 0.422 nan 8.370 nan 0.000 0.503 146 G N -0.075 108.683 108.800 -0.071 0.000 2.470 146 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.220 146 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.220 146 G C 1.162 176.082 174.900 0.033 0.000 1.121 146 G CA 0.561 45.625 45.100 -0.059 0.000 0.766 146 G HN 0.419 nan 8.290 nan 0.000 0.553 147 H N -0.298 118.770 119.070 -0.003 0.000 2.551 147 H HA 0.187 4.740 4.556 -0.005 0.000 0.266 147 H C 0.563 175.890 175.328 -0.002 0.000 0.964 147 H CA -0.302 55.742 56.048 -0.005 0.000 1.180 147 H CB 0.402 30.162 29.762 -0.003 0.000 1.408 147 H HN 0.185 nan 8.280 nan 0.000 0.563 148 K N 3.190 123.659 120.400 0.114 0.000 2.368 148 K HA 0.077 4.394 4.320 -0.005 0.000 0.282 148 K C -2.505 174.126 176.600 0.052 0.000 1.035 148 K CA -1.751 54.578 56.287 0.071 0.000 0.973 148 K CB 0.496 33.029 32.500 0.056 0.000 0.957 148 K HN 0.087 nan 8.250 nan 0.000 0.474 149 P HA 0.031 nan 4.420 nan 0.000 0.267 149 P C -0.610 176.707 177.300 0.028 0.000 1.209 149 P CA 0.314 63.428 63.100 0.024 0.000 0.763 149 P CB 0.588 32.297 31.700 0.014 0.000 0.816 150 L N 2.972 124.209 121.223 0.024 0.000 2.331 150 L HA 0.343 4.679 4.340 -0.005 0.000 0.275 150 L C 0.694 177.574 176.870 0.015 0.000 1.022 150 L CA -0.647 54.216 54.840 0.038 0.000 0.812 150 L CB 1.700 43.787 42.059 0.046 0.000 1.257 150 L HN 0.238 nan 8.230 nan 0.000 0.435 151 T N 1.755 116.323 114.554 0.024 0.000 2.752 151 T HA 0.222 4.569 4.350 -0.005 0.000 0.295 151 T C 0.495 175.141 174.700 -0.090 0.000 0.923 151 T CA -0.433 61.623 62.100 -0.075 0.000 1.112 151 T CB 0.871 69.664 68.868 -0.124 0.000 0.884 151 T HN 0.720 nan 8.240 nan 0.000 0.525 152 G N 2.237 110.959 108.800 -0.130 0.000 2.491 152 G HA2 0.394 4.351 3.960 -0.005 0.000 0.242 152 G HA3 0.394 4.351 3.960 -0.005 0.000 0.242 152 G C -1.154 173.611 174.900 -0.225 0.000 1.266 152 G CA -0.295 44.760 45.100 -0.076 0.000 0.844 152 G HN 0.691 nan 8.290 nan 0.000 0.571 153 Y N 0.196 120.506 120.300 0.017 0.000 2.338 153 Y HA 0.466 5.013 4.550 -0.005 0.000 0.333 153 Y C 0.535 176.446 175.900 0.019 0.000 0.968 153 Y CA -0.678 57.434 58.100 0.019 0.000 1.123 153 Y CB 2.499 40.975 38.460 0.027 0.000 1.165 153 Y HN 0.666 nan 8.280 nan 0.000 0.452 154 T N 0.595 115.223 114.554 0.124 0.000 2.812 154 T HA 0.484 4.831 4.350 -0.005 0.000 0.282 154 T C -0.385 174.366 174.700 0.084 0.000 0.990 154 T CA -1.226 60.924 62.100 0.084 0.000 0.960 154 T CB 1.150 70.041 68.868 0.039 0.000 0.948 154 T HN 0.720 nan 8.240 nan 0.000 0.438 155 R N 3.572 124.118 120.500 0.076 0.000 3.127 155 R HA -0.167 4.169 4.340 -0.005 0.000 0.247 155 R C 0.158 176.503 176.300 0.075 0.000 0.896 155 R CA 0.232 56.369 56.100 0.062 0.000 0.624 155 R CB -1.643 28.684 30.300 0.044 0.000 1.154 155 R HN 0.820 nan 8.270 nan 0.000 0.474 156 M N -2.230 117.427 119.600 0.095 0.000 2.503 156 M HA -0.235 4.242 4.480 -0.005 0.000 0.199 156 M C -0.437 175.950 176.300 0.146 0.000 0.466 156 M CA 1.618 56.977 55.300 0.097 0.000 0.510 156 M CB -1.511 31.118 32.600 0.049 0.000 1.858 156 M HN 0.551 nan 8.290 nan 0.000 0.799 157 Q N -0.984 118.938 119.800 0.204 0.000 2.379 157 Q HA 0.759 5.096 4.340 -0.005 0.000 0.278 157 Q C -0.331 175.749 176.000 0.133 0.000 1.068 157 Q CA -0.196 55.710 55.803 0.171 0.000 0.816 157 Q CB 2.290 31.074 28.738 0.075 0.000 1.387 157 Q HN 0.408 nan 8.270 nan 0.000 0.413 158 A N 1.035 123.853 122.820 -0.003 0.000 2.498 158 A HA 0.573 4.890 4.320 -0.005 0.000 0.239 158 A C -0.142 177.300 177.584 -0.237 0.000 1.068 158 A CA 0.880 52.682 52.037 -0.391 0.000 0.766 158 A CB 0.142 18.965 19.000 -0.293 0.000 1.003 158 A HN 0.763 nan 8.150 nan 0.000 0.497 159 A N 1.644 124.286 122.820 -0.297 0.000 2.726 159 A HA 0.782 5.099 4.320 -0.005 0.000 0.248 159 A C 0.287 177.786 177.584 -0.141 0.000 1.249 159 A CA -0.219 51.727 52.037 -0.152 0.000 0.846 159 A CB -0.180 18.760 19.000 -0.100 0.000 1.391 159 A HN 1.555 nan 8.150 nan 0.000 0.497 160 I N -1.109 119.407 120.570 -0.090 0.000 3.004 160 I HA 0.581 4.747 4.170 -0.005 0.000 0.287 160 I C 0.708 176.779 176.117 -0.077 0.000 1.144 160 I CA -0.277 60.979 61.300 -0.073 0.000 1.353 160 I CB 0.295 38.266 38.000 -0.048 0.000 1.417 160 I HN 0.584 nan 8.210 nan 0.000 0.602 161 G N 4.365 113.129 108.800 -0.061 0.000 2.398 161 G HA2 0.458 4.415 3.960 -0.005 0.000 0.246 161 G HA3 0.458 4.415 3.960 -0.005 0.000 0.246 161 G C -0.218 174.660 174.900 -0.036 0.000 1.289 161 G CA -0.592 44.478 45.100 -0.049 0.000 0.869 161 G HN 0.860 nan 8.290 nan 0.000 0.543 162 I N -0.500 120.052 120.570 -0.029 0.000 3.617 162 I HA 0.881 5.048 4.170 -0.005 0.000 0.283 162 I C 0.363 176.472 176.117 -0.012 0.000 1.160 162 I CA -1.126 60.160 61.300 -0.024 0.000 1.084 162 I CB 1.937 39.921 38.000 -0.028 0.000 1.365 162 I HN 0.524 nan 8.210 nan 0.000 0.494 163 T N -1.861 112.686 114.554 -0.013 0.000 2.910 163 T HA 0.455 4.802 4.350 -0.005 0.000 0.287 163 T C 0.729 175.420 174.700 -0.015 0.000 1.050 163 T CA -0.665 61.437 62.100 0.004 0.000 1.011 163 T CB 1.695 70.579 68.868 0.028 0.000 1.195 163 T HN 0.369 nan 8.240 nan 0.000 0.540 164 V N 1.167 121.080 119.914 -0.000 0.000 2.407 164 V HA -0.076 4.041 4.120 -0.005 0.000 0.248 164 V C 3.143 179.180 176.094 -0.094 0.000 1.055 164 V CA 2.307 64.589 62.300 -0.029 0.000 1.049 164 V CB -1.572 30.262 31.823 0.017 0.000 0.662 164 V HN 1.068 nan 8.190 nan 0.000 0.455 165 A N 0.140 122.926 122.820 -0.056 0.000 1.948 165 A HA -0.284 4.033 4.320 -0.005 0.000 0.220 165 A C 1.969 179.477 177.584 -0.126 0.000 1.177 165 A CA 2.194 54.186 52.037 -0.075 0.000 0.636 165 A CB -0.575 18.418 19.000 -0.012 0.000 0.815 165 A HN 0.581 nan 8.150 nan 0.000 0.449 166 D N -0.900 119.433 120.400 -0.112 0.000 2.097 166 D HA -0.123 4.514 4.640 -0.005 0.000 0.197 166 D C 2.113 178.286 176.300 -0.213 0.000 0.984 166 D CA 1.609 55.534 54.000 -0.124 0.000 0.826 166 D CB -0.328 40.425 40.800 -0.079 0.000 0.973 166 D HN 0.497 nan 8.370 nan 0.000 0.460 167 R N 1.136 121.470 120.500 -0.277 0.000 2.075 167 R HA 0.017 4.354 4.340 -0.005 0.000 0.232 167 R C 2.042 177.763 176.300 -0.965 0.000 1.126 167 R CA 1.527 57.350 56.100 -0.461 0.000 0.963 167 R CB -0.446 29.647 30.300 -0.345 0.000 0.858 167 R HN 0.067 nan 8.270 nan 0.000 0.435 168 A N 0.508 122.794 122.820 -0.890 0.000 1.933 168 A HA -0.041 4.276 4.320 -0.005 0.000 0.218 168 A C 2.364 179.667 177.584 -0.468 0.000 1.175 168 A CA 1.583 53.075 52.037 -0.908 0.000 0.628 168 A CB -0.973 17.818 19.000 -0.348 0.000 0.814 168 A HN 0.512 nan 8.150 nan 0.000 0.444 169 A N -0.533 122.098 122.820 -0.315 0.000 2.019 169 A HA 0.109 4.426 4.320 -0.005 0.000 0.219 169 A C 2.251 179.742 177.584 -0.154 0.000 1.164 169 A CA 1.750 53.682 52.037 -0.175 0.000 0.644 169 A CB -1.122 17.803 19.000 -0.125 0.000 0.805 169 A HN 0.748 nan 8.150 nan 0.000 0.449 170 G N -2.002 106.656 108.800 -0.237 0.000 2.572 170 G HA2 -0.064 3.892 3.960 -0.005 0.000 0.216 170 G HA3 -0.064 3.892 3.960 -0.005 0.000 0.216 170 G C 1.199 176.124 174.900 0.042 0.000 1.133 170 G CA 0.679 45.709 45.100 -0.116 0.000 0.791 170 G HN 0.615 nan 8.290 nan 0.000 0.538 171 W N 0.117 121.417 121.300 0.001 0.000 2.525 171 W HA 0.350 5.007 4.660 -0.006 0.000 0.288 171 W C 2.184 178.634 176.519 -0.116 0.000 1.200 171 W CA -0.306 57.011 57.345 -0.046 0.000 1.349 171 W CB -0.810 28.583 29.460 -0.110 0.000 1.102 171 W HN 0.147 nan 8.180 nan 0.000 0.558 172 I N 0.582 121.206 120.570 0.091 0.000 2.296 172 I HA -0.125 4.042 4.170 -0.005 0.000 0.242 172 I C 2.644 178.738 176.117 -0.039 0.000 1.087 172 I CA 1.309 62.612 61.300 0.005 0.000 1.393 172 I CB -0.955 37.040 38.000 -0.008 0.000 1.093 172 I HN -0.203 nan 8.210 nan 0.000 0.421 173 A N 1.587 124.379 122.820 -0.046 0.000 1.908 173 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 173 A C -0.106 177.411 177.584 -0.112 0.000 1.181 173 A CA 1.915 53.913 52.037 -0.064 0.000 0.627 173 A CB -1.991 16.978 19.000 -0.052 0.000 0.818 173 A HN 0.288 nan 8.150 nan 0.000 0.445 174 P HA -0.046 nan 4.420 nan 0.000 0.221 174 P C 1.393 178.282 177.300 -0.685 0.000 1.150 174 P CA 0.605 63.507 63.100 -0.331 0.000 0.800 174 P CB -0.108 31.468 31.700 -0.208 0.000 0.787 175 L N -0.357 120.652 121.223 -0.356 0.000 2.093 175 L HA -0.148 4.189 4.340 -0.005 0.000 0.208 175 L C 2.325 179.117 176.870 -0.130 0.000 1.085 175 L CA 1.535 56.243 54.840 -0.221 0.000 0.755 175 L CB -0.808 41.220 42.059 -0.052 0.000 0.904 175 L HN 0.029 nan 8.230 nan 0.000 0.435 176 E N -0.121 120.013 120.200 -0.109 0.000 2.106 176 E HA -0.192 4.154 4.350 -0.005 0.000 0.192 176 E C 2.314 178.892 176.600 -0.037 0.000 0.984 176 E CA 0.774 57.146 56.400 -0.047 0.000 0.806 176 E CB -0.018 29.658 29.700 -0.040 0.000 0.750 176 E HN 0.404 nan 8.360 nan 0.000 0.458 177 R N 0.107 120.550 120.500 -0.095 0.000 2.096 177 R HA -0.121 4.216 4.340 -0.005 0.000 0.235 177 R C 2.174 178.515 176.300 0.070 0.000 1.127 177 R CA 1.144 57.222 56.100 -0.037 0.000 0.968 177 R CB -0.256 30.005 30.300 -0.065 0.000 0.861 177 R HN 0.309 nan 8.270 nan 0.000 0.440 178 H N 0.530 119.620 119.070 0.034 0.000 2.389 178 H HA -0.057 4.496 4.556 -0.006 0.000 0.299 178 H C 2.085 177.441 175.328 0.046 0.000 1.081 178 H CA 0.737 56.805 56.048 0.034 0.000 1.345 178 H CB -0.339 29.439 29.762 0.026 0.000 1.393 178 H HN 0.146 nan 8.280 nan 0.000 0.520 179 L N -0.051 121.266 121.223 0.156 0.000 2.017 179 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 179 L C 2.244 179.180 176.870 0.110 0.000 1.073 179 L CA 0.882 55.793 54.840 0.117 0.000 0.745 179 L CB -0.234 41.872 42.059 0.079 0.000 0.894 179 L HN 0.188 nan 8.230 nan 0.000 0.432 180 L N 0.240 121.517 121.223 0.090 0.000 2.042 180 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 180 L C 2.720 179.652 176.870 0.102 0.000 1.076 180 L CA 1.799 56.688 54.840 0.082 0.000 0.749 180 L CB -0.718 41.377 42.059 0.060 0.000 0.893 180 L HN 0.179 nan 8.230 nan 0.000 0.432 181 R N -1.373 119.200 120.500 0.122 0.000 2.096 181 R HA -0.135 4.202 4.340 -0.005 0.000 0.235 181 R C 2.285 178.684 176.300 0.164 0.000 1.127 181 R CA 1.205 57.385 56.100 0.133 0.000 0.968 181 R CB -0.345 30.036 30.300 0.135 0.000 0.861 181 R HN 0.360 nan 8.270 nan 0.000 0.440 182 L N 0.684 122.007 121.223 0.166 0.000 2.109 182 L HA -0.128 4.208 4.340 -0.005 0.000 0.207 182 L C 1.798 178.809 176.870 0.235 0.000 1.086 182 L CA 1.418 56.386 54.840 0.213 0.000 0.760 182 L CB -0.088 42.083 42.059 0.187 0.000 0.910 182 L HN 0.241 nan 8.230 nan 0.000 0.437 183 E N -0.957 119.345 120.200 0.170 0.000 2.110 183 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 183 E C 1.906 178.580 176.600 0.122 0.000 0.988 183 E CA 1.708 58.193 56.400 0.141 0.000 0.804 183 E CB 0.051 29.812 29.700 0.102 0.000 0.745 183 E HN 0.446 nan 8.360 nan 0.000 0.458 184 T N 0.624 115.249 114.554 0.119 0.000 2.737 184 T HA -0.134 4.212 4.350 -0.005 0.000 0.265 184 T C 1.468 176.209 174.700 0.070 0.000 1.038 184 T CA 0.849 62.998 62.100 0.082 0.000 1.144 184 T CB -0.353 68.563 68.868 0.080 0.000 0.866 184 T HN 0.161 nan 8.240 nan 0.000 0.434 185 F N 2.168 122.114 119.950 -0.007 0.000 2.126 185 F HA -0.051 4.474 4.527 -0.003 0.000 0.299 185 F C 2.409 178.104 175.800 -0.176 0.000 1.096 185 F CA 1.146 59.091 58.000 -0.091 0.000 1.255 185 F CB -0.414 38.557 39.000 -0.048 0.000 0.997 185 F HN 0.139 nan 8.300 nan 0.000 0.479 186 A N -0.331 122.572 122.820 0.138 0.000 2.125 186 A HA -0.184 4.133 4.320 -0.005 0.000 0.219 186 A C 2.042 179.652 177.584 0.044 0.000 1.156 186 A CA 1.413 53.557 52.037 0.178 0.000 0.671 186 A CB -0.703 18.519 19.000 0.369 0.000 0.794 186 A HN 0.620 nan 8.150 nan 0.000 0.459 187 Q N -0.795 118.983 119.800 -0.036 0.000 2.030 187 Q HA -0.140 4.197 4.340 -0.005 0.000 0.204 187 Q C 1.047 176.984 176.000 -0.105 0.000 0.986 187 Q CA 1.753 57.527 55.803 -0.049 0.000 0.843 187 Q CB -0.113 28.594 28.738 -0.052 0.000 0.904 187 Q HN 0.807 nan 8.270 nan 0.000 0.420 188 N N -2.005 116.558 118.700 -0.228 0.000 2.167 188 N HA 0.107 4.844 4.740 -0.005 0.000 0.234 188 N C 0.810 176.048 175.510 -0.454 0.000 1.312 188 N CA -0.011 52.890 53.050 -0.249 0.000 0.861 188 N CB 1.006 39.382 38.487 -0.185 0.000 1.217 188 N HN 0.159 nan 8.380 nan 0.000 0.504 189 G N 0.295 108.608 108.800 -0.810 0.000 2.421 189 G HA2 -0.071 3.886 3.960 -0.005 0.000 0.217 189 G HA3 -0.071 3.886 3.960 -0.005 0.000 0.217 189 G C 0.186 174.461 174.900 -1.042 0.000 1.143 189 G CA 0.347 44.569 45.100 -1.463 0.000 0.784 189 G HN 0.103 nan 8.290 nan 0.000 0.541 190 F N 1.853 121.621 119.950 -0.304 0.000 2.423 190 F HA 0.659 5.182 4.527 -0.007 0.000 0.356 190 F C 0.665 176.411 175.800 -0.091 0.000 1.170 190 F CA -1.360 56.556 58.000 -0.139 0.000 1.163 190 F CB 0.644 39.607 39.000 -0.061 0.000 1.318 190 F HN 0.115 nan 8.300 nan 0.000 0.569 191 A N 3.370 126.213 122.820 0.037 0.000 2.320 191 A HA 0.720 5.037 4.320 -0.005 0.000 0.334 191 A C -0.797 177.003 177.584 0.359 0.000 1.147 191 A CA -0.812 51.281 52.037 0.094 0.000 0.820 191 A CB 0.990 19.916 19.000 -0.124 0.000 1.218 191 A HN 0.673 nan 8.150 nan 0.000 0.482 192 L N 0.370 121.799 121.223 0.344 0.000 2.439 192 L HA 0.432 4.769 4.340 -0.005 0.000 0.269 192 L C 0.155 177.338 176.870 0.523 0.000 1.179 192 L CA 0.429 55.498 54.840 0.383 0.000 0.828 192 L CB 0.726 42.947 42.059 0.270 0.000 1.106 192 L HN 0.722 nan 8.230 nan 0.000 0.467 193 Q N 3.916 123.923 119.800 0.344 0.000 2.400 193 Q HA 0.419 4.756 4.340 -0.005 0.000 0.255 193 Q C -1.854 174.290 176.000 0.240 0.000 1.008 193 Q CA -0.004 55.815 55.803 0.027 0.000 0.841 193 Q CB 0.638 29.187 28.738 -0.314 0.000 1.220 193 Q HN 0.535 nan 8.270 nan 0.000 0.474 194 F N 3.263 123.215 119.950 0.004 0.000 3.090 194 F HA 0.614 5.137 4.527 -0.006 0.000 0.381 194 F C 0.096 175.875 175.800 -0.035 0.000 1.231 194 F CA -0.590 57.461 58.000 0.085 0.000 1.177 194 F CB 1.225 40.313 39.000 0.148 0.000 1.598 194 F HN 0.569 nan 8.300 nan 0.000 0.589 195 G N 1.702 110.337 108.800 -0.275 0.000 2.989 195 G HA2 0.458 4.415 3.960 -0.005 0.000 0.221 195 G HA3 0.458 4.415 3.960 -0.005 0.000 0.221 195 G C 0.608 175.348 174.900 -0.266 0.000 1.050 195 G CA 0.348 45.206 45.100 -0.404 0.000 0.913 195 G HN 1.414 nan 8.290 nan 0.000 0.587 196 G N -0.284 108.394 108.800 -0.203 0.000 2.782 196 G HA2 0.222 4.178 3.960 -0.005 0.000 0.228 196 G HA3 0.222 4.178 3.960 -0.005 0.000 0.228 196 G C 1.202 176.057 174.900 -0.074 0.000 1.372 196 G CA 0.382 45.369 45.100 -0.188 0.000 0.862 196 G HN 1.246 nan 8.290 nan 0.000 0.547 197 A N -0.777 121.978 122.820 -0.108 0.000 1.892 197 A HA 0.302 4.619 4.320 -0.005 0.000 0.218 197 A C 2.398 179.943 177.584 -0.066 0.000 1.188 197 A CA 3.741 55.727 52.037 -0.085 0.000 0.631 197 A CB -0.512 18.440 19.000 -0.079 0.000 0.822 197 A HN 2.577 nan 8.150 nan 0.000 0.447 198 A N -2.976 119.814 122.820 -0.049 0.000 2.616 198 A HA 0.503 4.819 4.320 -0.005 0.000 0.294 198 A C 1.306 178.879 177.584 -0.018 0.000 1.091 198 A CA 0.754 52.773 52.037 -0.030 0.000 0.971 198 A CB -0.553 18.422 19.000 -0.041 0.000 1.222 198 A HN 2.016 nan 8.150 nan 0.000 0.521 199 G N -0.482 108.316 108.800 -0.003 0.000 2.175 199 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.244 199 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.244 199 G C 0.905 175.705 174.900 -0.167 0.000 0.982 199 G CA 1.242 46.272 45.100 -0.116 0.000 0.641 199 G HN 1.395 nan 8.290 nan 0.000 0.527 200 T N -1.277 113.195 114.554 -0.138 0.000 3.054 200 T HA 0.524 4.871 4.350 -0.005 0.000 0.255 200 T C 1.235 175.839 174.700 -0.161 0.000 1.035 200 T CA 0.500 62.521 62.100 -0.131 0.000 0.941 200 T CB 0.114 68.928 68.868 -0.092 0.000 1.026 200 T HN 1.192 nan 8.240 nan 0.000 0.533 201 L N 2.340 123.425 121.223 -0.229 0.000 3.854 201 L HA -0.195 4.142 4.340 -0.005 0.000 0.460 201 L C 1.895 178.651 176.870 -0.189 0.000 1.228 201 L CA 0.684 55.351 54.840 -0.288 0.000 0.760 201 L CB -1.163 40.686 42.059 -0.350 0.000 1.597 201 L HN 0.537 nan 8.230 nan 0.000 0.852 202 E N 0.075 120.179 120.200 -0.160 0.000 2.285 202 E HA -0.151 4.196 4.350 -0.005 0.000 0.194 202 E C 1.351 177.895 176.600 -0.094 0.000 0.997 202 E CA 0.802 57.139 56.400 -0.106 0.000 0.845 202 E CB 0.104 29.752 29.700 -0.087 0.000 0.782 202 E HN 0.528 nan 8.360 nan 0.000 0.491 203 K N 0.662 120.967 120.400 -0.159 0.000 2.288 203 K HA 0.087 4.403 4.320 -0.005 0.000 0.201 203 K C 2.160 178.746 176.600 -0.023 0.000 1.048 203 K CA 0.464 56.652 56.287 -0.165 0.000 0.956 203 K CB 0.069 32.255 32.500 -0.523 0.000 0.746 203 K HN 0.293 nan 8.250 nan 0.000 0.461 204 L N -0.518 120.686 121.223 -0.033 0.000 2.416 204 L HA 0.065 4.402 4.340 -0.005 0.000 0.216 204 L C 1.388 178.287 176.870 0.049 0.000 1.098 204 L CA 0.404 55.280 54.840 0.059 0.000 0.840 204 L CB -0.525 41.559 42.059 0.042 0.000 0.981 204 L HN 0.277 nan 8.230 nan 0.000 0.462 205 G N 1.105 109.913 108.800 0.013 0.000 2.556 205 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.283 205 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.283 205 G C 0.347 175.250 174.900 0.006 0.000 1.177 205 G CA 0.381 45.487 45.100 0.011 0.000 0.978 205 G HN 0.252 nan 8.290 nan 0.000 0.554 206 D N 1.229 121.636 120.400 0.011 0.000 2.312 206 D HA -0.008 4.628 4.640 -0.005 0.000 0.211 206 D C 2.040 178.348 176.300 0.013 0.000 0.964 206 D CA 1.081 55.085 54.000 0.008 0.000 0.877 206 D CB -0.345 40.459 40.800 0.006 0.000 0.924 206 D HN 0.536 nan 8.370 nan 0.000 0.515 207 N N 0.460 119.174 118.700 0.024 0.000 2.461 207 N HA 0.079 4.816 4.740 -0.005 0.000 0.188 207 N C 1.586 177.126 175.510 0.050 0.000 1.134 207 N CA 0.203 53.271 53.050 0.031 0.000 0.878 207 N CB 0.356 38.863 38.487 0.033 0.000 0.972 207 N HN 0.035 nan 8.380 nan 0.000 0.456 208 A N 0.817 123.661 122.820 0.041 0.000 1.902 208 A HA -0.050 4.267 4.320 -0.005 0.000 0.217 208 A C 2.356 179.989 177.584 0.082 0.000 1.181 208 A CA 1.767 53.835 52.037 0.051 0.000 0.623 208 A CB -1.102 17.887 19.000 -0.019 0.000 0.818 208 A HN 0.381 nan 8.150 nan 0.000 0.443 209 G N -0.819 108.009 108.800 0.048 0.000 2.402 209 G HA2 0.086 4.043 3.960 -0.005 0.000 0.216 209 G HA3 0.086 4.043 3.960 -0.005 0.000 0.216 209 G C 1.683 176.615 174.900 0.054 0.000 1.162 209 G CA 1.241 46.371 45.100 0.050 0.000 0.777 209 G HN 0.780 nan 8.290 nan 0.000 0.539 210 A N 0.006 122.849 122.820 0.040 0.000 1.968 210 A HA 0.221 4.537 4.320 -0.005 0.000 0.217 210 A C 2.528 180.126 177.584 0.023 0.000 1.169 210 A CA 1.430 53.481 52.037 0.023 0.000 0.638 210 A CB -0.353 18.652 19.000 0.008 0.000 0.812 210 A HN 0.215 nan 8.150 nan 0.000 0.446 211 V N -0.024 119.922 119.914 0.054 0.000 2.358 211 V HA -0.209 3.908 4.120 -0.005 0.000 0.246 211 V C 2.617 178.731 176.094 0.033 0.000 1.047 211 V CA 2.146 64.475 62.300 0.048 0.000 1.035 211 V CB -0.720 31.182 31.823 0.131 0.000 0.658 211 V HN 0.668 nan 8.190 nan 0.000 0.452 212 R N 0.173 120.768 120.500 0.159 0.000 2.096 212 R HA -0.154 4.183 4.340 -0.005 0.000 0.235 212 R C 2.294 178.629 176.300 0.058 0.000 1.127 212 R CA 1.597 57.805 56.100 0.180 0.000 0.968 212 R CB -0.411 30.071 30.300 0.303 0.000 0.861 212 R HN 0.484 nan 8.270 nan 0.000 0.440 213 A N 0.956 123.802 122.820 0.044 0.000 1.865 213 A HA -0.233 4.083 4.320 -0.005 0.000 0.217 213 A C 1.875 179.452 177.584 -0.012 0.000 1.191 213 A CA 1.999 54.046 52.037 0.018 0.000 0.623 213 A CB -0.788 18.220 19.000 0.014 0.000 0.826 213 A HN 0.475 nan 8.150 nan 0.000 0.444 214 D N -0.800 119.580 120.400 -0.033 0.000 2.144 214 D HA -0.112 4.525 4.640 -0.005 0.000 0.200 214 D C 1.781 178.028 176.300 -0.088 0.000 0.978 214 D CA 1.141 55.108 54.000 -0.057 0.000 0.833 214 D CB -0.221 40.539 40.800 -0.066 0.000 0.961 214 D HN 0.245 nan 8.370 nan 0.000 0.470 215 L N 0.379 121.520 121.223 -0.138 0.000 2.046 215 L HA 0.042 4.379 4.340 -0.005 0.000 0.208 215 L C 2.108 178.909 176.870 -0.116 0.000 1.077 215 L CA 2.054 56.768 54.840 -0.211 0.000 0.747 215 L CB -0.912 40.894 42.059 -0.423 0.000 0.896 215 L HN 0.036 nan 8.230 nan 0.000 0.432 216 A N -0.717 122.074 122.820 -0.049 0.000 1.930 216 A HA -0.217 4.100 4.320 -0.005 0.000 0.217 216 A C 2.461 180.049 177.584 0.007 0.000 1.175 216 A CA 1.765 53.811 52.037 0.014 0.000 0.627 216 A CB -0.573 18.456 19.000 0.048 0.000 0.815 216 A HN 0.484 nan 8.150 nan 0.000 0.443 217 K N -0.421 119.973 120.400 -0.011 0.000 2.097 217 K HA -0.096 4.220 4.320 -0.005 0.000 0.205 217 K C 2.235 178.826 176.600 -0.015 0.000 1.050 217 K CA 1.109 57.390 56.287 -0.009 0.000 0.938 217 K CB -0.148 32.343 32.500 -0.015 0.000 0.718 217 K HN 0.417 nan 8.250 nan 0.000 0.442 218 R N 0.221 120.702 120.500 -0.033 0.000 2.092 218 R HA -0.036 4.300 4.340 -0.005 0.000 0.231 218 R C 2.072 178.359 176.300 -0.021 0.000 1.119 218 R CA 1.100 57.179 56.100 -0.036 0.000 0.970 218 R CB -0.086 30.175 30.300 -0.064 0.000 0.864 218 R HN 0.212 nan 8.270 nan 0.000 0.440 219 L N -0.706 120.511 121.223 -0.010 0.000 2.558 219 L HA 0.214 4.551 4.340 -0.005 0.000 0.225 219 L C 0.986 177.872 176.870 0.026 0.000 1.128 219 L CA 0.272 55.121 54.840 0.016 0.000 0.868 219 L CB 0.254 42.341 42.059 0.047 0.000 1.006 219 L HN 0.406 nan 8.230 nan 0.000 0.454 220 G N 0.996 109.809 108.800 0.021 0.000 2.176 220 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.252 220 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.252 220 G C -0.049 174.879 174.900 0.047 0.000 1.024 220 G CA 0.053 45.169 45.100 0.026 0.000 0.755 220 G HN 0.234 nan 8.290 nan 0.000 0.507 221 L N -0.345 120.914 121.223 0.060 0.000 2.322 221 L HA 0.814 5.151 4.340 -0.005 0.000 0.269 221 L C 0.994 177.905 176.870 0.068 0.000 1.012 221 L CA -0.859 54.035 54.840 0.090 0.000 0.815 221 L CB 1.810 43.948 42.059 0.131 0.000 1.295 221 L HN 0.281 nan 8.230 nan 0.000 0.438 222 A N 0.680 123.534 122.820 0.057 0.000 2.440 222 A HA 0.139 4.456 4.320 -0.005 0.000 0.251 222 A C -0.439 177.177 177.584 0.053 0.000 1.089 222 A CA -0.166 51.882 52.037 0.019 0.000 0.779 222 A CB 0.073 19.045 19.000 -0.047 0.000 1.022 222 A HN 0.675 nan 8.150 nan 0.000 0.492 223 D N 1.226 121.651 120.400 0.042 0.000 2.336 223 D HA 0.449 5.086 4.640 -0.005 0.000 0.249 223 D C -0.017 176.317 176.300 0.057 0.000 1.213 223 D CA 0.266 54.305 54.000 0.065 0.000 0.870 223 D CB 0.110 40.937 40.800 0.046 0.000 1.076 223 D HN 0.449 nan 8.370 nan 0.000 0.483 224 R N 3.088 123.649 120.500 0.103 0.000 2.771 224 R HA 0.538 4.875 4.340 -0.005 0.000 0.274 224 R C -2.478 173.909 176.300 0.145 0.000 0.987 224 R CA -1.819 54.336 56.100 0.091 0.000 0.908 224 R CB 1.672 32.003 30.300 0.052 0.000 1.213 224 R HN 0.258 nan 8.270 nan 0.000 0.468 225 P HA 0.003 nan 4.420 nan 0.000 0.268 225 P C -1.191 176.176 177.300 0.111 0.000 1.208 225 P CA -0.321 62.819 63.100 0.068 0.000 0.777 225 P CB 0.492 32.207 31.700 0.024 0.000 0.875 226 Q N 2.060 121.832 119.800 -0.047 0.000 2.326 226 Q HA -0.035 4.301 4.340 -0.005 0.000 0.314 226 Q C -0.508 175.419 176.000 -0.120 0.000 1.091 226 Q CA 0.633 56.288 55.803 -0.246 0.000 0.974 226 Q CB -0.116 28.227 28.738 -0.660 0.000 1.220 226 Q HN 0.573 nan 8.270 nan 0.000 0.398 227 W N 2.586 123.783 121.300 -0.172 0.000 1.513 227 W HA 0.331 4.987 4.660 -0.007 0.000 0.311 227 W C -0.693 175.801 176.519 -0.042 0.000 0.821 227 W CA -0.829 56.464 57.345 -0.087 0.000 2.622 227 W CB -1.235 28.207 29.460 -0.030 0.000 1.907 227 W HN 0.913 nan 8.180 nan 0.000 0.562 228 H N 2.010 120.916 119.070 -0.273 0.000 2.422 228 H HA -0.193 4.360 4.556 -0.005 0.000 0.298 228 H C 1.504 176.686 175.328 -0.243 0.000 1.098 228 H CA 2.195 58.013 56.048 -0.383 0.000 1.315 228 H CB 0.228 29.777 29.762 -0.356 0.000 1.382 228 H HN 0.229 nan 8.280 nan 0.000 0.523 229 N N -0.350 118.364 118.700 0.024 0.000 2.170 229 N HA -0.018 4.719 4.740 -0.005 0.000 0.222 229 N C -0.648 174.906 175.510 0.073 0.000 1.218 229 N CA -0.082 52.981 53.050 0.021 0.000 0.889 229 N CB 0.418 38.905 38.487 -0.000 0.000 1.083 229 N HN 0.195 nan 8.380 nan 0.000 0.520 230 Q N 0.654 120.541 119.800 0.145 0.000 2.462 230 Q HA 0.389 4.726 4.340 -0.005 0.000 0.247 230 Q C -0.256 175.879 176.000 0.224 0.000 1.044 230 Q CA -0.540 55.358 55.803 0.157 0.000 0.803 230 Q CB 1.197 30.031 28.738 0.160 0.000 1.190 230 Q HN 0.117 nan 8.270 nan 0.000 0.507 231 R N 1.472 122.064 120.500 0.153 0.000 2.546 231 R HA 0.007 4.343 4.340 -0.005 0.000 0.320 231 R C 0.650 176.997 176.300 0.077 0.000 1.021 231 R CA 0.118 56.325 56.100 0.178 0.000 1.088 231 R CB 0.217 30.618 30.300 0.167 0.000 1.278 231 R HN 0.694 nan 8.270 nan 0.000 0.557 232 D N -0.074 120.345 120.400 0.031 0.000 2.219 232 D HA -0.105 4.532 4.640 -0.005 0.000 0.205 232 D C 1.495 177.795 176.300 0.001 0.000 0.970 232 D CA 1.254 55.247 54.000 -0.013 0.000 0.851 232 D CB -0.217 40.575 40.800 -0.012 0.000 0.943 232 D HN 0.207 nan 8.370 nan 0.000 0.488 233 G N 1.241 110.029 108.800 -0.021 0.000 2.421 233 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.217 233 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.217 233 G C 1.868 176.851 174.900 0.139 0.000 1.143 233 G CA 0.334 45.449 45.100 0.026 0.000 0.784 233 G HN 0.267 nan 8.290 nan 0.000 0.541 234 I N 1.360 121.989 120.570 0.098 0.000 2.252 234 I HA -0.112 4.054 4.170 -0.005 0.000 0.245 234 I C 3.231 179.434 176.117 0.144 0.000 1.102 234 I CA 1.200 62.610 61.300 0.183 0.000 1.385 234 I CB -0.704 37.438 38.000 0.238 0.000 1.064 234 I HN 0.240 nan 8.210 nan 0.000 0.414 235 A N 0.468 123.310 122.820 0.036 0.000 1.969 235 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 235 A C 2.342 179.918 177.584 -0.013 0.000 1.169 235 A CA 1.528 53.518 52.037 -0.079 0.000 0.635 235 A CB -0.590 18.184 19.000 -0.377 0.000 0.810 235 A HN 0.471 nan 8.150 nan 0.000 0.445 236 E N -1.398 118.819 120.200 0.029 0.000 2.106 236 E HA -0.175 4.172 4.350 -0.005 0.000 0.192 236 E C 1.709 178.273 176.600 -0.061 0.000 0.984 236 E CA 1.137 57.569 56.400 0.052 0.000 0.806 236 E CB -0.197 29.601 29.700 0.164 0.000 0.750 236 E HN 0.605 nan 8.360 nan 0.000 0.458 237 F N 1.091 120.838 119.950 -0.339 0.000 2.146 237 F HA -0.032 4.492 4.527 -0.004 0.000 0.298 237 F C 2.041 177.689 175.800 -0.253 0.000 1.096 237 F CA 1.375 59.017 58.000 -0.595 0.000 1.275 237 F CB -0.535 38.116 39.000 -0.583 0.000 1.008 237 F HN 0.027 nan 8.300 nan 0.000 0.480 238 A N 0.159 122.881 122.820 -0.163 0.000 1.933 238 A HA -0.241 4.076 4.320 -0.005 0.000 0.218 238 A C 2.043 179.530 177.584 -0.162 0.000 1.175 238 A CA 1.853 53.786 52.037 -0.174 0.000 0.628 238 A CB -1.255 17.739 19.000 -0.010 0.000 0.814 238 A HN 0.542 nan 8.150 nan 0.000 0.444 239 N N 0.184 118.835 118.700 -0.081 0.000 2.036 239 N HA -0.167 4.569 4.740 -0.005 0.000 0.195 239 N C 1.584 177.001 175.510 -0.156 0.000 1.037 239 N CA 2.024 55.038 53.050 -0.060 0.000 0.855 239 N CB -0.417 38.078 38.487 0.012 0.000 1.033 239 N HN 0.460 nan 8.380 nan 0.000 0.423 240 L N -0.422 120.668 121.223 -0.222 0.000 2.043 240 L HA -0.218 4.119 4.340 -0.005 0.000 0.212 240 L C 2.069 178.746 176.870 -0.322 0.000 1.075 240 L CA 0.782 55.457 54.840 -0.276 0.000 0.752 240 L CB -0.532 41.345 42.059 -0.305 0.000 0.891 240 L HN 0.297 nan 8.230 nan 0.000 0.432 241 L N -0.626 120.365 121.223 -0.387 0.000 1.989 241 L HA -0.229 4.108 4.340 -0.005 0.000 0.211 241 L C 2.810 179.566 176.870 -0.190 0.000 1.071 241 L CA 1.937 56.584 54.840 -0.321 0.000 0.749 241 L CB -1.299 40.538 42.059 -0.371 0.000 0.890 241 L HN 0.189 nan 8.230 nan 0.000 0.431 242 S N -1.259 114.344 115.700 -0.162 0.000 2.423 242 S HA -0.108 4.359 4.470 -0.005 0.000 0.231 242 S C 1.954 176.485 174.600 -0.116 0.000 1.014 242 S CA 0.531 58.672 58.200 -0.099 0.000 0.965 242 S CB -0.132 63.020 63.200 -0.080 0.000 0.785 242 S HN 0.213 nan 8.310 nan 0.000 0.495 243 L N 1.350 122.448 121.223 -0.209 0.000 2.056 243 L HA 0.048 4.385 4.340 -0.005 0.000 0.207 243 L C 2.398 179.033 176.870 -0.393 0.000 1.078 243 L CA 1.351 56.000 54.840 -0.318 0.000 0.749 243 L CB -0.969 40.787 42.059 -0.505 0.000 0.901 243 L HN 0.180 nan 8.230 nan 0.000 0.433 244 V N -0.593 119.100 119.914 -0.369 0.000 2.261 244 V HA -0.313 3.804 4.120 -0.005 0.000 0.246 244 V C 2.603 178.712 176.094 0.026 0.000 1.047 244 V CA 2.224 64.457 62.300 -0.111 0.000 1.015 244 V CB -1.381 30.406 31.823 -0.060 0.000 0.642 244 V HN 0.671 nan 8.190 nan 0.000 0.446 245 T N -1.239 113.319 114.554 0.007 0.000 2.833 245 T HA -0.085 4.262 4.350 -0.005 0.000 0.269 245 T C 1.964 176.712 174.700 0.080 0.000 1.054 245 T CA 1.424 63.561 62.100 0.063 0.000 1.135 245 T CB -0.832 68.084 68.868 0.080 0.000 0.869 245 T HN 0.492 nan 8.240 nan 0.000 0.466 246 G N 1.345 110.179 108.800 0.056 0.000 2.418 246 G HA2 -0.180 3.776 3.960 -0.005 0.000 0.217 246 G HA3 -0.180 3.776 3.960 -0.005 0.000 0.217 246 G C 1.700 176.676 174.900 0.126 0.000 1.158 246 G CA 1.353 46.500 45.100 0.077 0.000 0.771 246 G HN 0.531 nan 8.290 nan 0.000 0.545 247 T N 1.093 115.754 114.554 0.178 0.000 2.904 247 T HA 0.072 4.419 4.350 -0.005 0.000 0.267 247 T C 2.396 177.218 174.700 0.203 0.000 1.059 247 T CA 0.516 62.748 62.100 0.221 0.000 1.137 247 T CB -0.090 68.953 68.868 0.292 0.000 0.879 247 T HN 0.124 nan 8.240 nan 0.000 0.467 248 L N 0.606 121.933 121.223 0.174 0.000 2.109 248 L HA 0.066 4.403 4.340 -0.005 0.000 0.207 248 L C 2.988 179.959 176.870 0.167 0.000 1.086 248 L CA 1.103 56.054 54.840 0.185 0.000 0.760 248 L CB -0.888 41.259 42.059 0.147 0.000 0.910 248 L HN 0.336 nan 8.230 nan 0.000 0.437 249 G N -0.009 108.864 108.800 0.122 0.000 2.440 249 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.218 249 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.218 249 G C 1.725 176.671 174.900 0.077 0.000 1.154 249 G CA 0.556 45.706 45.100 0.084 0.000 0.767 249 G HN 0.148 nan 8.290 nan 0.000 0.552 250 K N 0.359 120.835 120.400 0.128 0.000 2.057 250 K HA -0.072 4.245 4.320 -0.005 0.000 0.206 250 K C 2.174 178.879 176.600 0.175 0.000 1.050 250 K CA 1.027 57.408 56.287 0.157 0.000 0.935 250 K CB -0.527 32.095 32.500 0.204 0.000 0.715 250 K HN 0.359 nan 8.250 nan 0.000 0.439 251 F N 1.015 120.941 119.950 -0.041 0.000 2.091 251 F HA -0.201 4.323 4.527 -0.005 0.000 0.299 251 F C 1.997 177.589 175.800 -0.347 0.000 1.103 251 F CA 1.965 59.715 58.000 -0.417 0.000 1.228 251 F CB -0.476 38.233 39.000 -0.486 0.000 0.984 251 F HN 0.147 nan 8.300 nan 0.000 0.477 252 G N -0.780 107.815 108.800 -0.342 0.000 2.408 252 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.217 252 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.217 252 G C 1.328 176.071 174.900 -0.262 0.000 1.150 252 G CA 0.803 45.663 45.100 -0.399 0.000 0.776 252 G HN 0.407 nan 8.290 nan 0.000 0.542 253 Q N 0.756 120.480 119.800 -0.126 0.000 2.084 253 Q HA -0.074 4.263 4.340 -0.005 0.000 0.202 253 Q C 2.024 177.985 176.000 -0.065 0.000 0.978 253 Q CA 1.811 57.573 55.803 -0.067 0.000 0.844 253 Q CB -0.372 28.366 28.738 -0.001 0.000 0.898 253 Q HN 0.353 nan 8.270 nan 0.000 0.426 254 D N -0.374 120.009 120.400 -0.028 0.000 2.084 254 D HA -0.143 4.494 4.640 -0.005 0.000 0.194 254 D C 1.742 178.018 176.300 -0.040 0.000 0.990 254 D CA 1.104 55.144 54.000 0.067 0.000 0.826 254 D CB -0.166 40.848 40.800 0.357 0.000 0.971 254 D HN 0.256 nan 8.370 nan 0.000 0.453 255 I N 1.134 121.560 120.570 -0.240 0.000 2.208 255 I HA -0.216 3.950 4.170 -0.005 0.000 0.245 255 I C 2.403 178.408 176.117 -0.187 0.000 1.097 255 I CA 0.804 61.930 61.300 -0.289 0.000 1.363 255 I CB -1.312 36.322 38.000 -0.609 0.000 1.051 255 I HN -0.103 nan 8.210 nan 0.000 0.413 256 A N 0.713 123.424 122.820 -0.182 0.000 1.933 256 A HA -0.148 4.169 4.320 -0.005 0.000 0.218 256 A C 2.414 179.940 177.584 -0.096 0.000 1.175 256 A CA 1.231 53.191 52.037 -0.127 0.000 0.628 256 A CB -0.749 18.183 19.000 -0.115 0.000 0.814 256 A HN 0.395 nan 8.150 nan 0.000 0.444 257 L N -1.255 119.912 121.223 -0.093 0.000 2.056 257 L HA -0.171 4.165 4.340 -0.005 0.000 0.207 257 L C 2.863 179.670 176.870 -0.105 0.000 1.078 257 L CA 1.375 56.152 54.840 -0.106 0.000 0.749 257 L CB -0.420 41.567 42.059 -0.120 0.000 0.901 257 L HN 0.406 nan 8.230 nan 0.000 0.433 258 M N -0.771 118.789 119.600 -0.066 0.000 2.117 258 M HA -0.196 4.281 4.480 -0.005 0.000 0.262 258 M C 2.543 178.825 176.300 -0.031 0.000 1.065 258 M CA 1.859 57.143 55.300 -0.028 0.000 1.114 258 M CB -0.529 32.088 32.600 0.029 0.000 1.361 258 M HN 0.322 nan 8.290 nan 0.000 0.408 259 A N 0.180 122.971 122.820 -0.049 0.000 1.940 259 A HA -0.247 4.070 4.320 -0.005 0.000 0.219 259 A C 1.932 179.491 177.584 -0.042 0.000 1.176 259 A CA 2.196 54.205 52.037 -0.046 0.000 0.631 259 A CB -0.811 18.150 19.000 -0.064 0.000 0.814 259 A HN 0.591 nan 8.150 nan 0.000 0.446 260 E N -0.090 120.077 120.200 -0.053 0.000 2.031 260 E HA -0.166 4.180 4.350 -0.005 0.000 0.193 260 E C 1.834 178.411 176.600 -0.038 0.000 0.994 260 E CA 1.468 57.839 56.400 -0.048 0.000 0.800 260 E CB -0.291 29.373 29.700 -0.060 0.000 0.752 260 E HN 0.636 nan 8.360 nan 0.000 0.447 261 I N -0.307 120.235 120.570 -0.047 0.000 2.113 261 I HA -0.151 4.016 4.170 -0.005 0.000 0.238 261 I C 2.072 178.189 176.117 0.001 0.000 1.070 261 I CA 1.424 62.710 61.300 -0.023 0.000 1.332 261 I CB -0.371 37.613 38.000 -0.027 0.000 1.044 261 I HN 0.564 nan 8.210 nan 0.000 0.402 262 G N 0.028 108.829 108.800 0.002 0.000 2.195 262 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.246 262 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.246 262 G C 1.085 175.998 174.900 0.021 0.000 0.984 262 G CA 0.635 45.739 45.100 0.007 0.000 0.633 262 G HN 0.476 nan 8.290 nan 0.000 0.525 263 S N -0.794 114.928 115.700 0.036 0.000 2.548 263 S HA 0.364 4.831 4.470 -0.005 0.000 0.215 263 S C 1.032 175.662 174.600 0.050 0.000 0.976 263 S CA 1.000 59.225 58.200 0.042 0.000 0.908 263 S CB 0.325 63.554 63.200 0.048 0.000 0.781 263 S HN 0.508 nan 8.310 nan 0.000 0.519 264 E N 0.269 120.505 120.200 0.059 0.000 2.810 264 E HA 0.483 4.830 4.350 -0.005 0.000 0.214 264 E C -0.785 175.858 176.600 0.071 0.000 0.980 264 E CA -0.093 56.350 56.400 0.071 0.000 1.159 264 E CB 1.069 30.827 29.700 0.097 0.000 1.047 264 E HN 0.496 nan 8.360 nan 0.000 0.484 265 I N 0.695 121.296 120.570 0.053 0.000 2.752 265 I HA 0.396 4.563 4.170 -0.005 0.000 0.295 265 I C -1.533 174.602 176.117 0.030 0.000 1.219 265 I CA -0.860 60.469 61.300 0.048 0.000 1.030 265 I CB 1.714 39.739 38.000 0.042 0.000 1.259 265 I HN -0.147 nan 8.210 nan 0.000 0.423 266 R N 6.949 127.467 120.500 0.029 0.000 2.387 266 R HA 0.679 5.016 4.340 -0.005 0.000 0.314 266 R C -1.387 174.919 176.300 0.010 0.000 0.958 266 R CA -0.663 55.447 56.100 0.017 0.000 0.846 266 R CB 1.875 32.187 30.300 0.019 0.000 1.147 266 R HN 0.486 nan 8.270 nan 0.000 0.447 267 L N 1.625 122.847 121.223 -0.002 0.000 2.334 267 L HA 0.475 4.812 4.340 -0.005 0.000 0.273 267 L C 0.257 177.123 176.870 -0.008 0.000 1.013 267 L CA -0.788 54.046 54.840 -0.011 0.000 0.816 267 L CB 2.184 44.227 42.059 -0.027 0.000 1.278 267 L HN 0.705 nan 8.230 nan 0.000 0.431 268 S N 0.759 116.454 115.700 -0.008 0.000 2.578 268 S HA 0.622 5.089 4.470 -0.005 0.000 0.283 268 S C 0.184 174.778 174.600 -0.011 0.000 1.195 268 S CA -0.485 57.712 58.200 -0.006 0.000 1.050 268 S CB 1.717 64.917 63.200 -0.000 0.000 1.012 268 S HN 0.723 nan 8.310 nan 0.000 0.511 282 P HA 0.330 nan 4.420 nan 0.000 0.219 282 P C 1.129 178.372 177.300 -0.095 0.000 1.832 282 P CA -0.023 63.026 63.100 -0.086 0.000 1.014 282 P CB 0.430 32.070 31.700 -0.100 0.000 1.939 283 V N 1.205 121.066 119.914 -0.088 0.000 2.332 283 V HA -0.281 3.835 4.120 -0.005 0.000 0.248 283 V C 2.254 178.273 176.094 -0.125 0.000 1.055 283 V CA 1.841 64.082 62.300 -0.098 0.000 1.038 283 V CB -0.848 30.916 31.823 -0.098 0.000 0.651 283 V HN 0.353 nan 8.190 nan 0.000 0.450 284 N N 0.494 119.117 118.700 -0.128 0.000 2.149 284 N HA -0.155 4.582 4.740 -0.005 0.000 0.188 284 N C 1.883 177.305 175.510 -0.147 0.000 1.019 284 N CA 1.732 54.700 53.050 -0.137 0.000 0.857 284 N CB -0.504 37.916 38.487 -0.113 0.000 0.997 284 N HN 0.526 nan 8.380 nan 0.000 0.426 285 A N 1.437 124.155 122.820 -0.171 0.000 1.877 285 A HA -0.143 4.173 4.320 -0.005 0.000 0.216 285 A C 2.061 179.558 177.584 -0.145 0.000 1.186 285 A CA 1.406 53.315 52.037 -0.213 0.000 0.620 285 A CB -0.476 18.380 19.000 -0.240 0.000 0.822 285 A HN 0.373 nan 8.150 nan 0.000 0.443 286 E N -0.747 119.390 120.200 -0.106 0.000 2.150 286 E HA -0.103 4.244 4.350 -0.005 0.000 0.193 286 E C 1.930 178.510 176.600 -0.034 0.000 0.985 286 E CA 1.378 57.740 56.400 -0.062 0.000 0.814 286 E CB -0.350 29.321 29.700 -0.049 0.000 0.752 286 E HN 0.588 nan 8.360 nan 0.000 0.466 287 T N 1.722 116.239 114.554 -0.063 0.000 2.788 287 T HA -0.096 4.251 4.350 -0.005 0.000 0.268 287 T C 1.931 176.644 174.700 0.021 0.000 1.044 287 T CA 0.708 62.777 62.100 -0.052 0.000 1.139 287 T CB -0.096 68.640 68.868 -0.220 0.000 0.867 287 T HN 0.104 nan 8.240 nan 0.000 0.454 288 L N 0.730 121.948 121.223 -0.009 0.000 2.056 288 L HA -0.075 4.262 4.340 -0.005 0.000 0.207 288 L C 2.648 179.551 176.870 0.056 0.000 1.078 288 L CA 0.905 55.764 54.840 0.031 0.000 0.749 288 L CB -0.677 41.381 42.059 -0.003 0.000 0.901 288 L HN 0.174 nan 8.230 nan 0.000 0.433 289 V N -0.700 119.230 119.914 0.027 0.000 2.295 289 V HA -0.278 3.839 4.120 -0.005 0.000 0.246 289 V C 2.549 178.688 176.094 0.076 0.000 1.049 289 V CA 2.309 64.634 62.300 0.041 0.000 1.024 289 V CB -0.950 30.880 31.823 0.012 0.000 0.648 289 V HN 0.455 nan 8.190 nan 0.000 0.447 290 T N 0.731 115.338 114.554 0.089 0.000 2.635 290 T HA -0.189 4.157 4.350 -0.005 0.000 0.267 290 T C 1.898 176.705 174.700 0.179 0.000 1.040 290 T CA 1.608 63.783 62.100 0.126 0.000 1.156 290 T CB -0.370 68.592 68.868 0.156 0.000 0.863 290 T HN 0.139 nan 8.240 nan 0.000 0.430 291 L N 1.105 122.450 121.223 0.202 0.000 2.046 291 L HA 0.019 4.356 4.340 -0.005 0.000 0.208 291 L C 2.826 179.841 176.870 0.241 0.000 1.077 291 L CA 1.566 56.559 54.840 0.254 0.000 0.747 291 L CB -1.706 40.496 42.059 0.239 0.000 0.896 291 L HN 0.259 nan 8.230 nan 0.000 0.432 292 A N -0.403 122.514 122.820 0.161 0.000 1.865 292 A HA -0.226 4.091 4.320 -0.005 0.000 0.217 292 A C 2.421 180.072 177.584 0.112 0.000 1.191 292 A CA 1.625 53.733 52.037 0.119 0.000 0.623 292 A CB -0.454 18.601 19.000 0.091 0.000 0.826 292 A HN 0.363 nan 8.150 nan 0.000 0.444 293 R N -2.018 118.551 120.500 0.114 0.000 2.115 293 R HA -0.092 4.245 4.340 -0.005 0.000 0.230 293 R C 1.996 178.362 176.300 0.110 0.000 1.111 293 R CA 1.318 57.471 56.100 0.090 0.000 0.976 293 R CB -0.613 29.734 30.300 0.078 0.000 0.870 293 R HN 0.617 nan 8.270 nan 0.000 0.445 294 F N 2.311 122.280 119.950 0.031 0.000 2.069 294 F HA -0.197 4.327 4.527 -0.006 0.000 0.298 294 F C 1.824 177.643 175.800 0.031 0.000 1.113 294 F CA 1.690 59.709 58.000 0.032 0.000 1.214 294 F CB -0.441 38.594 39.000 0.059 0.000 0.978 294 F HN -0.017 nan 8.300 nan 0.000 0.474 295 N N -0.249 118.510 118.700 0.099 0.000 2.244 295 N HA -0.141 4.596 4.740 -0.005 0.000 0.183 295 N C 1.866 177.320 175.510 -0.093 0.000 1.016 295 N CA 0.712 53.742 53.050 -0.034 0.000 0.866 295 N CB -0.281 38.241 38.487 0.059 0.000 0.980 295 N HN 0.384 nan 8.380 nan 0.000 0.430 296 A N 0.404 123.196 122.820 -0.047 0.000 2.070 296 A HA -0.051 4.266 4.320 -0.005 0.000 0.220 296 A C 2.201 179.733 177.584 -0.087 0.000 1.159 296 A CA 0.954 52.959 52.037 -0.054 0.000 0.656 296 A CB -0.210 18.779 19.000 -0.019 0.000 0.800 296 A HN 0.102 nan 8.150 nan 0.000 0.453 297 V N -0.587 119.250 119.914 -0.129 0.000 2.500 297 V HA -0.126 3.991 4.120 -0.005 0.000 0.243 297 V C 2.488 178.464 176.094 -0.196 0.000 1.039 297 V CA 1.472 63.681 62.300 -0.151 0.000 1.053 297 V CB -0.536 31.192 31.823 -0.158 0.000 0.695 297 V HN 0.474 nan 8.190 nan 0.000 0.463 298 Q N -0.365 119.248 119.800 -0.312 0.000 2.224 298 Q HA -0.112 4.225 4.340 -0.005 0.000 0.203 298 Q C 2.135 178.059 176.000 -0.128 0.000 0.970 298 Q CA 1.213 56.847 55.803 -0.283 0.000 0.865 298 Q CB -0.693 27.789 28.738 -0.427 0.000 0.922 298 Q HN 0.578 nan 8.270 nan 0.000 0.445 299 I N 0.790 121.300 120.570 -0.099 0.000 2.399 299 I HA -0.260 3.907 4.170 -0.005 0.000 0.254 299 I C 2.224 178.357 176.117 0.026 0.000 1.146 299 I CA 1.338 62.625 61.300 -0.022 0.000 1.412 299 I CB -0.482 37.484 38.000 -0.056 0.000 1.076 299 I HN 0.082 nan 8.210 nan 0.000 0.432 300 S N -0.053 115.625 115.700 -0.035 0.000 2.383 300 S HA -0.089 4.378 4.470 -0.005 0.000 0.227 300 S C 2.274 176.897 174.600 0.039 0.000 1.026 300 S CA 1.097 59.287 58.200 -0.017 0.000 0.981 300 S CB -0.482 62.690 63.200 -0.047 0.000 0.818 300 S HN 0.608 nan 8.310 nan 0.000 0.472 301 A N 1.632 124.461 122.820 0.015 0.000 1.930 301 A HA 0.098 4.415 4.320 -0.005 0.000 0.217 301 A C 2.177 179.796 177.584 0.059 0.000 1.175 301 A CA 1.052 53.102 52.037 0.022 0.000 0.627 301 A CB -0.647 18.348 19.000 -0.008 0.000 0.815 301 A HN 0.534 nan 8.150 nan 0.000 0.443 302 L N -0.906 120.370 121.223 0.088 0.000 2.093 302 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 302 L C 2.355 179.263 176.870 0.064 0.000 1.085 302 L CA 1.718 56.613 54.840 0.092 0.000 0.755 302 L CB -1.209 40.913 42.059 0.104 0.000 0.904 302 L HN 0.562 nan 8.230 nan 0.000 0.435 303 H N -1.024 118.058 119.070 0.020 0.000 2.436 303 H HA -0.057 4.496 4.556 -0.005 0.000 0.294 303 H C 2.125 177.466 175.328 0.021 0.000 1.048 303 H CA 0.636 56.697 56.048 0.021 0.000 1.353 303 H CB 0.560 30.327 29.762 0.009 0.000 1.414 303 H HN 0.353 nan 8.280 nan 0.000 0.536 304 Q N 0.506 120.380 119.800 0.123 0.000 2.124 304 Q HA -0.059 4.277 4.340 -0.005 0.000 0.202 304 Q C 2.109 178.139 176.000 0.049 0.000 0.977 304 Q CA 0.668 56.511 55.803 0.067 0.000 0.850 304 Q CB -0.224 28.538 28.738 0.041 0.000 0.901 304 Q HN 0.208 nan 8.270 nan 0.000 0.429 305 S N 0.871 116.601 115.700 0.051 0.000 2.603 305 S HA 0.057 4.524 4.470 -0.005 0.000 0.229 305 S C 1.804 176.434 174.600 0.049 0.000 0.972 305 S CA 0.066 58.297 58.200 0.052 0.000 0.935 305 S CB -0.095 63.148 63.200 0.073 0.000 0.769 305 S HN 0.271 nan 8.310 nan 0.000 0.536 306 L N 0.640 121.880 121.223 0.027 0.000 2.217 306 L HA 0.024 4.361 4.340 -0.005 0.000 0.211 306 L C 0.530 177.417 176.870 0.028 0.000 1.107 306 L CA 0.574 55.424 54.840 0.017 0.000 0.783 306 L CB -0.248 41.806 42.059 -0.009 0.000 0.919 306 L HN 0.105 nan 8.230 nan 0.000 0.442 307 V N 1.479 121.410 119.914 0.029 0.000 2.287 307 V HA 0.053 4.170 4.120 -0.005 0.000 0.246 307 V C 0.026 176.133 176.094 0.022 0.000 1.165 307 V CA 0.142 62.456 62.300 0.024 0.000 1.088 307 V CB -0.216 31.620 31.823 0.021 0.000 1.242 307 V HN 0.290 nan 8.190 nan 0.000 0.497 308 Q N 3.901 123.715 119.800 0.022 0.000 2.413 308 Q HA 0.255 4.591 4.340 -0.005 0.000 0.258 308 Q C 0.262 176.264 176.000 0.004 0.000 1.037 308 Q CA -0.470 55.344 55.803 0.017 0.000 0.764 308 Q CB 1.729 30.481 28.738 0.024 0.000 1.217 308 Q HN 0.806 nan 8.270 nan 0.000 0.490 309 E N 3.829 124.029 120.200 0.001 0.000 2.418 309 E HA -0.036 4.310 4.350 -0.005 0.000 0.261 309 E C -0.158 176.435 176.600 -0.012 0.000 1.070 309 E CA 0.357 56.755 56.400 -0.004 0.000 0.931 309 E CB 0.900 30.598 29.700 -0.004 0.000 0.954 309 E HN 0.651 nan 8.360 nan 0.000 0.439 310 Q N 0.838 120.631 119.800 -0.011 0.000 1.409 310 Q HA -0.297 4.040 4.340 -0.005 0.000 0.359 310 Q C 0.758 176.745 176.000 -0.021 0.000 0.955 310 Q CA 1.880 57.673 55.803 -0.016 0.000 0.718 310 Q CB -1.176 27.552 28.738 -0.017 0.000 4.264 310 Q HN 0.695 nan 8.270 nan 0.000 0.586 311 E N 0.468 120.651 120.200 -0.028 0.000 2.340 311 E HA 0.236 4.582 4.350 -0.005 0.000 0.194 311 E C -0.043 176.523 176.600 -0.058 0.000 0.996 311 E CA 0.623 57.005 56.400 -0.029 0.000 0.869 311 E CB 0.444 30.128 29.700 -0.026 0.000 0.835 311 E HN 0.246 nan 8.360 nan 0.000 0.493 312 R N -0.545 119.906 120.500 -0.082 0.000 2.560 312 R HA 0.295 4.632 4.340 -0.005 0.000 0.267 312 R C -1.611 174.644 176.300 -0.075 0.000 1.150 312 R CA -0.149 55.865 56.100 -0.143 0.000 0.997 312 R CB 1.432 31.604 30.300 -0.212 0.000 1.250 312 R HN -0.036 nan 8.270 nan 0.000 0.433 313 S N 2.394 118.059 115.700 -0.059 0.000 2.532 313 S HA 0.315 4.782 4.470 -0.005 0.000 0.318 313 S C 0.970 175.613 174.600 0.071 0.000 1.083 313 S CA -0.029 58.172 58.200 0.002 0.000 1.131 313 S CB 1.148 64.351 63.200 0.006 0.000 0.973 313 S HN 0.802 nan 8.310 nan 0.000 0.468 314 G N 3.728 112.573 108.800 0.074 0.000 2.418 314 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.217 314 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.217 314 G C 1.570 176.434 174.900 -0.059 0.000 1.158 314 G CA 0.845 45.986 45.100 0.070 0.000 0.771 314 G HN 0.891 nan 8.290 nan 0.000 0.545 315 A N 0.960 123.753 122.820 -0.045 0.000 1.873 315 A HA 0.081 4.397 4.320 -0.005 0.000 0.218 315 A C 2.727 180.270 177.584 -0.068 0.000 1.193 315 A CA 2.348 54.344 52.037 -0.068 0.000 0.629 315 A CB -1.208 17.769 19.000 -0.038 0.000 0.826 315 A HN 0.575 nan 8.150 nan 0.000 0.447 316 G N -2.412 106.381 108.800 -0.012 0.000 2.421 316 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.217 316 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.217 316 G C 1.357 176.284 174.900 0.044 0.000 1.143 316 G CA 1.024 46.133 45.100 0.014 0.000 0.784 316 G HN 0.646 nan 8.290 nan 0.000 0.541 317 W N 1.275 122.454 121.300 -0.202 0.000 2.409 317 W HA 0.120 4.777 4.660 -0.005 0.000 0.299 317 W C 2.449 178.604 176.519 -0.607 0.000 1.203 317 W CA 0.866 58.059 57.345 -0.254 0.000 1.298 317 W CB -0.323 29.011 29.460 -0.209 0.000 1.127 317 W HN 0.141 nan 8.180 nan 0.000 0.528 318 M N 0.106 119.165 119.600 -0.902 0.000 2.446 318 M HA -0.185 4.292 4.480 -0.005 0.000 0.263 318 M C 2.114 178.087 176.300 -0.544 0.000 1.066 318 M CA 1.050 55.539 55.300 -1.351 0.000 1.087 318 M CB -0.579 31.400 32.600 -1.034 0.000 1.406 318 M HN 0.052 nan 8.290 nan 0.000 0.459 319 L N 0.293 121.353 121.223 -0.272 0.000 2.156 319 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 319 L C 1.928 178.791 176.870 -0.012 0.000 1.095 319 L CA 1.472 56.253 54.840 -0.097 0.000 0.770 319 L CB -0.206 41.825 42.059 -0.048 0.000 0.914 319 L HN 0.360 nan 8.230 nan 0.000 0.439 320 E N -0.644 119.570 120.200 0.024 0.000 2.110 320 E HA -0.252 4.095 4.350 -0.005 0.000 0.193 320 E C 1.926 178.676 176.600 0.250 0.000 0.988 320 E CA 1.369 57.867 56.400 0.165 0.000 0.804 320 E CB -0.183 29.688 29.700 0.285 0.000 0.745 320 E HN 0.521 nan 8.360 nan 0.000 0.458 321 W N 0.633 121.906 121.300 -0.046 0.000 2.338 321 W HA -0.120 4.536 4.660 -0.006 0.000 0.304 321 W C 2.006 178.491 176.519 -0.058 0.000 1.212 321 W CA 0.300 57.596 57.345 -0.080 0.000 1.264 321 W CB -1.084 28.273 29.460 -0.173 0.000 1.142 321 W HN 0.130 nan 8.180 nan 0.000 0.512 322 L N 0.134 121.461 121.223 0.174 0.000 2.156 322 L HA -0.117 4.219 4.340 -0.005 0.000 0.208 322 L C 2.436 179.346 176.870 0.067 0.000 1.095 322 L CA 2.527 57.422 54.840 0.092 0.000 0.770 322 L CB -1.544 40.543 42.059 0.046 0.000 0.914 322 L HN 0.131 nan 8.230 nan 0.000 0.439 323 T N -5.321 109.271 114.554 0.063 0.000 3.056 323 T HA 0.021 4.367 4.350 -0.005 0.000 0.243 323 T C 1.780 176.498 174.700 0.030 0.000 0.995 323 T CA 0.243 62.364 62.100 0.036 0.000 1.091 323 T CB -0.613 68.260 68.868 0.009 0.000 0.990 323 T HN 0.026 nan 8.240 nan 0.000 0.464 324 L N 2.898 124.154 121.223 0.055 0.000 2.012 324 L HA 0.129 4.466 4.340 -0.005 0.000 0.210 324 L C -0.943 175.883 176.870 -0.074 0.000 1.073 324 L CA 1.953 56.827 54.840 0.056 0.000 0.748 324 L CB -1.166 40.994 42.059 0.169 0.000 0.891 324 L HN 0.127 nan 8.230 nan 0.000 0.431 325 P HA -0.203 nan 4.420 nan 0.000 0.216 325 P C 1.373 178.357 177.300 -0.527 0.000 1.150 325 P CA 1.554 64.134 63.100 -0.867 0.000 0.843 325 P CB -0.076 31.029 31.700 -0.991 0.000 0.787 326 Q N -1.782 117.903 119.800 -0.192 0.000 2.230 326 Q HA 0.007 4.344 4.340 -0.005 0.000 0.202 326 Q C 2.186 178.229 176.000 0.072 0.000 0.963 326 Q CA 0.939 56.729 55.803 -0.022 0.000 0.866 326 Q CB -0.387 28.539 28.738 0.312 0.000 0.931 326 Q HN 0.297 nan 8.270 nan 0.000 0.452 327 M N -0.082 119.557 119.600 0.065 0.000 2.132 327 M HA -0.142 4.335 4.480 -0.005 0.000 0.263 327 M C 2.417 178.701 176.300 -0.027 0.000 1.065 327 M CA 1.238 56.572 55.300 0.057 0.000 1.122 327 M CB -0.324 32.272 32.600 -0.007 0.000 1.365 327 M HN 0.261 nan 8.290 nan 0.000 0.411 328 V N -0.465 119.424 119.914 -0.042 0.000 2.427 328 V HA -0.193 3.923 4.120 -0.005 0.000 0.248 328 V C 1.930 177.998 176.094 -0.044 0.000 1.051 328 V CA 2.447 64.755 62.300 0.013 0.000 1.048 328 V CB -0.756 31.211 31.823 0.240 0.000 0.666 328 V HN 0.451 nan 8.190 nan 0.000 0.456 329 T N 1.144 115.585 114.554 -0.187 0.000 2.746 329 T HA -0.043 4.304 4.350 -0.005 0.000 0.267 329 T C 2.155 176.533 174.700 -0.536 0.000 1.039 329 T CA 1.794 63.652 62.100 -0.403 0.000 1.142 329 T CB -0.690 67.767 68.868 -0.685 0.000 0.866 329 T HN 0.766 nan 8.240 nan 0.000 0.444 330 A N 1.381 123.931 122.820 -0.451 0.000 1.940 330 A HA -0.151 4.166 4.320 -0.005 0.000 0.219 330 A C 2.547 180.141 177.584 0.017 0.000 1.176 330 A CA 2.124 54.107 52.037 -0.090 0.000 0.631 330 A CB -1.256 17.913 19.000 0.280 0.000 0.814 330 A HN 0.479 nan 8.150 nan 0.000 0.446 331 T N -0.391 114.154 114.554 -0.015 0.000 2.737 331 T HA -0.008 4.339 4.350 -0.005 0.000 0.265 331 T C 2.023 176.729 174.700 0.010 0.000 1.038 331 T CA 1.422 63.522 62.100 0.001 0.000 1.144 331 T CB -0.711 68.133 68.868 -0.039 0.000 0.866 331 T HN 0.583 nan 8.240 nan 0.000 0.434 332 G N 1.248 110.042 108.800 -0.009 0.000 2.446 332 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.217 332 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.217 332 G C 1.731 176.642 174.900 0.018 0.000 1.168 332 G CA 1.572 46.675 45.100 0.006 0.000 0.771 332 G HN 0.456 nan 8.290 nan 0.000 0.551 333 T N 0.595 115.155 114.554 0.010 0.000 2.746 333 T HA -0.133 4.214 4.350 -0.005 0.000 0.267 333 T C 2.638 177.393 174.700 0.091 0.000 1.039 333 T CA 1.556 63.705 62.100 0.082 0.000 1.142 333 T CB -0.348 68.645 68.868 0.208 0.000 0.866 333 T HN 0.303 nan 8.240 nan 0.000 0.444 334 S N 0.756 116.514 115.700 0.097 0.000 2.359 334 S HA -0.056 4.411 4.470 -0.005 0.000 0.224 334 S C 1.997 176.642 174.600 0.075 0.000 1.035 334 S CA 1.063 59.318 58.200 0.093 0.000 1.018 334 S CB -0.505 62.755 63.200 0.099 0.000 0.876 334 S HN 0.410 nan 8.310 nan 0.000 0.448 335 L N 0.698 121.959 121.223 0.064 0.000 2.083 335 L HA -0.097 4.240 4.340 -0.005 0.000 0.209 335 L C 2.338 179.240 176.870 0.054 0.000 1.083 335 L CA 0.574 55.450 54.840 0.059 0.000 0.752 335 L CB -0.467 41.624 42.059 0.054 0.000 0.899 335 L HN 0.307 nan 8.230 nan 0.000 0.433 336 L N -0.783 120.466 121.223 0.043 0.000 2.017 336 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 336 L C 2.465 179.352 176.870 0.028 0.000 1.073 336 L CA 1.534 56.392 54.840 0.031 0.000 0.745 336 L CB -0.901 41.175 42.059 0.027 0.000 0.894 336 L HN -0.003 nan 8.230 nan 0.000 0.432 337 V N -0.438 119.490 119.914 0.023 0.000 2.515 337 V HA -0.220 3.897 4.120 -0.005 0.000 0.250 337 V C 2.637 178.749 176.094 0.030 0.000 1.058 337 V CA 1.375 63.673 62.300 -0.002 0.000 1.064 337 V CB -0.997 30.803 31.823 -0.037 0.000 0.675 337 V HN 0.480 nan 8.190 nan 0.000 0.461 338 A N -0.287 122.579 122.820 0.076 0.000 1.968 338 A HA -0.179 4.137 4.320 -0.005 0.000 0.217 338 A C 2.169 179.840 177.584 0.144 0.000 1.169 338 A CA 1.685 53.818 52.037 0.159 0.000 0.638 338 A CB -0.363 18.741 19.000 0.174 0.000 0.812 338 A HN 0.517 nan 8.150 nan 0.000 0.446 339 E N 0.042 120.296 120.200 0.090 0.000 2.072 339 E HA -0.136 4.210 4.350 -0.005 0.000 0.191 339 E C 2.155 178.796 176.600 0.069 0.000 0.985 339 E CA 1.290 57.743 56.400 0.088 0.000 0.801 339 E CB -0.185 29.569 29.700 0.089 0.000 0.750 339 E HN 0.535 nan 8.360 nan 0.000 0.452 340 R N -0.511 120.015 120.500 0.043 0.000 2.083 340 R HA -0.142 4.195 4.340 -0.005 0.000 0.237 340 R C 2.295 178.603 176.300 0.013 0.000 1.137 340 R CA 1.375 57.486 56.100 0.018 0.000 0.951 340 R CB -0.527 29.768 30.300 -0.008 0.000 0.851 340 R HN 0.214 nan 8.270 nan 0.000 0.434 341 L N 0.404 121.635 121.223 0.014 0.000 1.990 341 L HA -0.163 4.174 4.340 -0.005 0.000 0.213 341 L C 2.118 179.009 176.870 0.036 0.000 1.072 341 L CA 2.285 57.119 54.840 -0.011 0.000 0.755 341 L CB -0.807 41.214 42.059 -0.064 0.000 0.889 341 L HN 0.218 nan 8.230 nan 0.000 0.432 342 A N -0.994 121.897 122.820 0.117 0.000 2.070 342 A HA -0.018 4.299 4.320 -0.005 0.000 0.220 342 A C 2.326 179.953 177.584 0.072 0.000 1.159 342 A CA 1.471 53.585 52.037 0.128 0.000 0.656 342 A CB -0.952 18.120 19.000 0.120 0.000 0.800 342 A HN 0.567 nan 8.150 nan 0.000 0.453 343 A N -0.929 121.923 122.820 0.054 0.000 2.119 343 A HA -0.041 4.276 4.320 -0.005 0.000 0.216 343 A C 1.939 179.537 177.584 0.024 0.000 1.152 343 A CA 1.147 53.207 52.037 0.039 0.000 0.708 343 A CB -0.293 18.729 19.000 0.036 0.000 0.805 343 A HN 0.640 nan 8.150 nan 0.000 0.460 344 Q N -0.512 119.296 119.800 0.014 0.000 2.389 344 Q HA 0.199 4.536 4.340 -0.005 0.000 0.204 344 Q C -0.206 175.798 176.000 0.005 0.000 0.944 344 Q CA 0.152 55.955 55.803 0.000 0.000 0.908 344 Q CB 0.098 28.824 28.738 -0.021 0.000 1.002 344 Q HN 0.633 nan 8.270 nan 0.000 0.493 345 I N 2.143 122.725 120.570 0.021 0.000 2.347 345 I HA -0.021 4.145 4.170 -0.005 0.000 0.294 345 I C 0.175 176.316 176.117 0.040 0.000 1.090 345 I CA -0.238 61.082 61.300 0.033 0.000 1.314 345 I CB 0.683 38.720 38.000 0.062 0.000 1.423 345 I HN 0.013 nan 8.210 nan 0.000 0.503 346 D N 4.921 125.340 120.400 0.031 0.000 2.216 346 D HA 0.081 4.718 4.640 -0.005 0.000 0.208 346 D C 0.859 177.181 176.300 0.037 0.000 0.960 346 D CA 1.038 55.056 54.000 0.030 0.000 0.861 346 D CB 0.411 41.223 40.800 0.021 0.000 0.985 346 D HN 0.421 nan 8.370 nan 0.000 0.493 347 R N -0.055 120.471 120.500 0.044 0.000 2.626 347 R HA 0.482 4.819 4.340 -0.005 0.000 0.274 347 R C -1.627 174.716 176.300 0.071 0.000 1.031 347 R CA -0.527 55.604 56.100 0.051 0.000 0.898 347 R CB 1.492 31.817 30.300 0.041 0.000 1.222 347 R HN -0.067 nan 8.270 nan 0.000 0.455 348 L N 2.547 123.821 121.223 0.086 0.000 2.346 348 L HA 0.772 5.109 4.340 -0.005 0.000 0.274 348 L C 0.384 177.305 176.870 0.084 0.000 1.007 348 L CA -0.293 54.613 54.840 0.110 0.000 0.818 348 L CB 2.087 44.243 42.059 0.163 0.000 1.284 348 L HN 0.984 nan 8.230 nan 0.000 0.424 349 G N 1.454 110.305 108.800 0.084 0.000 2.462 349 G HA2 0.270 4.227 3.960 -0.005 0.000 0.685 349 G HA3 0.270 4.227 3.960 -0.005 0.000 0.685 349 G C -1.316 173.619 174.900 0.059 0.000 1.295 349 G CA -0.287 44.854 45.100 0.068 0.000 0.941 349 G HN 0.918 nan 8.290 nan 0.000 0.554 350 A N 0.000 122.850 122.820 0.050 0.000 2.254 350 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 350 A CA 0.000 52.062 52.037 0.042 0.000 0.836 350 A CB 0.000 19.023 19.000 0.039 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486