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 1g8y_1_D DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.479 177.584 -0.175 0.000 1.274 2 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 2 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 3 T N -0.543 113.826 114.554 -0.307 0.000 2.924 3 T HA 0.919 5.268 4.350 -0.000 0.000 0.291 3 T C -0.608 173.757 174.700 -0.557 0.000 1.045 3 T CA -0.642 61.287 62.100 -0.284 0.000 1.015 3 T CB 1.508 70.302 68.868 -0.122 0.000 1.103 3 T HN 0.752 nan 8.240 nan 0.000 0.496 4 H N 0.053 119.122 119.070 -0.002 0.000 2.928 4 H HA 0.471 5.027 4.556 -0.000 0.000 0.371 4 H C -0.646 174.675 175.328 -0.011 0.000 1.186 4 H CA -0.902 55.141 56.048 -0.008 0.000 1.134 4 H CB 2.166 31.922 29.762 -0.010 0.000 1.824 4 H HN 0.559 nan 8.280 nan 0.000 0.554 5 K N 1.567 122.032 120.400 0.108 0.000 2.098 5 K HA 0.350 4.670 4.320 -0.000 0.000 0.261 5 K C -2.179 174.447 176.600 0.044 0.000 0.987 5 K CA -1.561 54.757 56.287 0.051 0.000 0.916 5 K CB 0.391 32.906 32.500 0.025 0.000 1.039 5 K HN 0.279 nan 8.250 nan 0.000 0.455 6 P HA 0.018 nan 4.420 nan 0.000 0.267 6 P C -0.463 176.828 177.300 -0.016 0.000 1.200 6 P CA -0.192 62.908 63.100 0.002 0.000 0.772 6 P CB 0.374 32.072 31.700 -0.002 0.000 0.855 7 I N 2.062 122.609 120.570 -0.037 0.000 2.588 7 I HA -0.006 4.164 4.170 -0.000 0.000 0.283 7 I C 1.016 177.092 176.117 -0.068 0.000 1.119 7 I CA 0.250 61.512 61.300 -0.062 0.000 1.419 7 I CB -0.462 37.482 38.000 -0.093 0.000 1.394 7 I HN 0.485 nan 8.210 nan 0.000 0.562 8 N N 6.205 124.864 118.700 -0.068 0.000 2.482 8 N HA 0.185 4.925 4.740 -0.000 0.000 0.242 8 N C 1.148 176.593 175.510 -0.108 0.000 1.100 8 N CA -0.382 52.631 53.050 -0.062 0.000 0.946 8 N CB 0.595 39.057 38.487 -0.041 0.000 1.227 8 N HN 0.524 nan 8.380 nan 0.000 0.508 9 I N 2.504 122.993 120.570 -0.134 0.000 2.226 9 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 9 I C 1.949 177.922 176.117 -0.239 0.000 1.100 9 I CA 0.555 61.690 61.300 -0.275 0.000 1.374 9 I CB -0.092 37.765 38.000 -0.239 0.000 1.057 9 I HN 0.586 nan 8.210 nan 0.000 0.413 10 L N 0.994 122.201 121.223 -0.027 0.000 2.012 10 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 10 L C 2.478 179.393 176.870 0.074 0.000 1.073 10 L CA 1.893 56.793 54.840 0.100 0.000 0.748 10 L CB -0.883 41.222 42.059 0.077 0.000 0.891 10 L HN 0.257 nan 8.230 nan 0.000 0.431 11 E N -0.968 119.236 120.200 0.006 0.000 2.023 11 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 11 E C 2.106 178.702 176.600 -0.007 0.000 1.003 11 E CA 1.314 57.715 56.400 0.002 0.000 0.809 11 E CB -0.167 29.521 29.700 -0.019 0.000 0.755 11 E HN 0.523 nan 8.360 nan 0.000 0.449 12 A N 0.192 122.962 122.820 -0.085 0.000 1.986 12 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 12 A C 1.971 179.545 177.584 -0.017 0.000 1.171 12 A CA 1.265 53.237 52.037 -0.109 0.000 0.640 12 A CB -0.882 17.980 19.000 -0.231 0.000 0.811 12 A HN 0.417 nan 8.150 nan 0.000 0.451 13 F N -0.813 119.134 119.950 -0.004 0.000 2.234 13 F HA -0.009 4.517 4.527 -0.000 0.000 0.296 13 F C 2.705 178.505 175.800 -0.001 0.000 1.089 13 F CA 0.388 58.387 58.000 -0.001 0.000 1.343 13 F CB 0.061 39.061 39.000 0.000 0.000 1.040 13 F HN 0.333 nan 8.300 nan 0.000 0.498 14 A N 0.315 123.255 122.820 0.199 0.000 1.859 14 A HA 0.359 4.679 4.320 -0.000 0.000 0.212 14 A C 1.307 178.932 177.584 0.067 0.000 1.238 14 A CA 0.611 52.712 52.037 0.107 0.000 0.613 14 A CB -1.054 17.995 19.000 0.082 0.000 0.904 14 A HN 0.127 nan 8.150 nan 0.000 0.457 15 A N -0.180 122.669 122.820 0.048 0.000 2.407 15 A HA 0.574 4.894 4.320 -0.000 0.000 0.248 15 A C 0.570 178.170 177.584 0.026 0.000 1.082 15 A CA 0.124 52.178 52.037 0.028 0.000 0.785 15 A CB -0.238 18.770 19.000 0.013 0.000 1.020 15 A HN 1.399 nan 8.150 nan 0.000 0.489 16 A N 3.112 125.943 122.820 0.019 0.000 2.450 16 A HA 0.559 4.879 4.320 -0.000 0.000 0.255 16 A C -2.226 175.360 177.584 0.003 0.000 1.096 16 A CA -1.000 51.047 52.037 0.016 0.000 0.778 16 A CB -0.692 18.317 19.000 0.014 0.000 1.031 16 A HN 0.641 nan 8.150 nan 0.000 0.494 17 P HA 0.444 nan 4.420 nan 0.000 0.284 17 P C -2.477 174.806 177.300 -0.028 0.000 1.253 17 P CA -1.085 62.001 63.100 -0.023 0.000 0.800 17 P CB -0.009 31.671 31.700 -0.034 0.000 0.961 18 P HA 0.131 nan 4.420 nan 0.000 0.265 18 P C -2.204 175.063 177.300 -0.054 0.000 1.187 18 P CA -0.524 62.551 63.100 -0.041 0.000 0.766 18 P CB -0.920 30.749 31.700 -0.051 0.000 0.820 19 P HA 0.024 nan 4.420 nan 0.000 0.268 19 P C -0.543 176.687 177.300 -0.117 0.000 1.208 19 P CA -0.278 62.799 63.100 -0.038 0.000 0.777 19 P CB 0.269 31.971 31.700 0.005 0.000 0.875 20 L N 2.466 123.578 121.223 -0.186 0.000 2.499 20 L HA 0.052 4.392 4.340 -0.000 0.000 0.273 20 L C 0.605 177.151 176.870 -0.541 0.000 1.195 20 L CA 0.413 54.988 54.840 -0.442 0.000 0.882 20 L CB -0.768 40.874 42.059 -0.694 0.000 1.133 20 L HN 0.382 nan 8.230 nan 0.000 0.483 21 D N 3.376 123.505 120.400 -0.452 0.000 2.365 21 D HA 0.111 4.751 4.640 -0.000 0.000 0.237 21 D C -1.017 175.042 176.300 -0.403 0.000 1.190 21 D CA -0.056 53.758 54.000 -0.310 0.000 0.867 21 D CB -0.040 40.649 40.800 -0.185 0.000 1.050 21 D HN 0.232 nan 8.370 nan 0.000 0.491 22 Y N 2.831 123.095 120.300 -0.059 0.000 2.326 22 Y HA 0.188 4.738 4.550 -0.000 0.000 0.337 22 Y C 1.258 177.092 175.900 -0.110 0.000 1.023 22 Y CA -0.678 57.373 58.100 -0.082 0.000 1.143 22 Y CB 1.885 40.316 38.460 -0.049 0.000 1.183 22 Y HN 0.240 nan 8.280 nan 0.000 0.485 23 V N 4.986 124.880 119.914 -0.033 0.000 2.535 23 V HA 0.112 4.232 4.120 -0.000 0.000 0.246 23 V C 0.168 176.181 176.094 -0.135 0.000 1.045 23 V CA 1.263 63.502 62.300 -0.101 0.000 1.058 23 V CB -0.028 31.701 31.823 -0.157 0.000 0.689 23 V HN 0.642 nan 8.190 nan 0.000 0.461 24 L N -0.497 120.596 121.223 -0.216 0.000 2.359 24 L HA 0.504 4.844 4.340 -0.000 0.000 0.256 24 L C -2.614 174.141 176.870 -0.191 0.000 1.026 24 L CA -2.173 52.510 54.840 -0.263 0.000 0.828 24 L CB 2.144 43.883 42.059 -0.535 0.000 1.406 24 L HN -0.108 nan 8.230 nan 0.000 0.413 25 P HA 0.028 nan 4.420 nan 0.000 0.256 25 P C -0.445 176.867 177.300 0.021 0.000 1.173 25 P CA 0.825 63.855 63.100 -0.117 0.000 0.768 25 P CB 0.023 31.511 31.700 -0.354 0.000 0.758 26 N N -0.227 118.401 118.700 -0.120 0.000 2.936 26 N HA -0.216 4.524 4.740 -0.000 0.000 0.236 26 N C -0.067 175.625 175.510 0.302 0.000 0.930 26 N CA 0.739 53.834 53.050 0.075 0.000 0.966 26 N CB -1.338 37.297 38.487 0.247 0.000 1.090 26 N HN 0.431 nan 8.380 nan 0.000 0.592 27 M N 1.638 121.231 119.600 -0.012 0.000 2.149 27 M HA 0.348 4.828 4.480 -0.000 0.000 0.342 27 M C -0.610 175.706 176.300 0.027 0.000 1.068 27 M CA -0.742 54.375 55.300 -0.305 0.000 0.991 27 M CB 0.968 32.808 32.600 -1.265 0.000 1.596 27 M HN -0.140 nan 8.290 nan 0.000 0.439 28 V N 4.850 124.803 119.914 0.064 0.000 2.572 28 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 28 V C 0.723 176.740 176.094 -0.129 0.000 1.039 28 V CA -0.529 61.706 62.300 -0.108 0.000 1.055 28 V CB 0.709 32.463 31.823 -0.114 0.000 0.969 28 V HN 0.963 nan 8.190 nan 0.000 0.482 29 A N 4.080 126.802 122.820 -0.163 0.000 2.531 29 A HA 0.501 4.821 4.320 -0.000 0.000 0.236 29 A C 1.482 179.008 177.584 -0.095 0.000 1.062 29 A CA 0.579 52.541 52.037 -0.126 0.000 0.760 29 A CB -0.350 18.578 19.000 -0.119 0.000 0.995 29 A HN 2.208 nan 8.150 nan 0.000 0.501 30 G N 0.999 109.758 108.800 -0.068 0.000 2.157 30 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.239 30 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.239 30 G C 0.450 175.344 174.900 -0.011 0.000 0.982 30 G CA 1.090 46.169 45.100 -0.035 0.000 0.650 30 G HN 2.162 nan 8.290 nan 0.000 0.527 31 T N -2.862 111.680 114.554 -0.019 0.000 2.841 31 T HA 0.792 5.141 4.350 -0.000 0.000 0.276 31 T C -0.259 174.454 174.700 0.022 0.000 1.003 31 T CA -0.339 61.771 62.100 0.018 0.000 0.995 31 T CB 2.670 71.561 68.868 0.039 0.000 1.260 31 T HN 0.834 nan 8.240 nan 0.000 0.581 32 V N 0.409 120.363 119.914 0.068 0.000 2.513 32 V HA 0.800 4.920 4.120 -0.000 0.000 0.299 32 V C 0.683 176.843 176.094 0.110 0.000 1.035 32 V CA -0.251 62.107 62.300 0.097 0.000 0.889 32 V CB 1.162 33.083 31.823 0.164 0.000 0.988 32 V HN 1.324 nan 8.190 nan 0.000 0.440 33 G N 2.223 111.059 108.800 0.061 0.000 2.733 33 G HA2 0.872 4.832 3.960 -0.000 0.000 0.288 33 G HA3 0.872 4.832 3.960 -0.000 0.000 0.288 33 G C -1.300 173.457 174.900 -0.239 0.000 1.373 33 G CA -0.309 44.880 45.100 0.148 0.000 0.895 33 G HN 1.107 nan 8.290 nan 0.000 0.479 34 A N -0.679 122.025 122.820 -0.193 0.000 2.475 34 A HA 0.724 5.043 4.320 -0.000 0.000 0.301 34 A C -1.711 175.756 177.584 -0.195 0.000 1.059 34 A CA -0.586 51.079 52.037 -0.620 0.000 0.710 34 A CB 2.028 20.544 19.000 -0.807 0.000 1.288 34 A HN 1.439 nan 8.150 nan 0.000 0.408 35 L N 2.910 124.064 121.223 -0.114 0.000 2.318 35 L HA 0.679 5.019 4.340 -0.000 0.000 0.277 35 L C -1.113 175.799 176.870 0.070 0.000 1.008 35 L CA -0.328 54.530 54.840 0.031 0.000 0.846 35 L CB 1.176 43.300 42.059 0.108 0.000 1.220 35 L HN 0.438 nan 8.230 nan 0.000 0.423 36 V N 4.012 123.982 119.914 0.093 0.000 2.630 36 V HA 0.950 5.069 4.120 -0.000 0.000 0.305 36 V C 0.063 176.260 176.094 0.170 0.000 1.046 36 V CA -0.021 62.374 62.300 0.159 0.000 0.934 36 V CB 1.618 33.542 31.823 0.169 0.000 1.003 36 V HN 0.967 nan 8.190 nan 0.000 0.451 37 S N 3.396 119.190 115.700 0.157 0.000 2.710 37 S HA 0.345 4.815 4.470 -0.000 0.000 0.274 37 S C -2.789 171.900 174.600 0.148 0.000 1.029 37 S CA -0.496 57.795 58.200 0.153 0.000 0.864 37 S CB 1.324 64.624 63.200 0.165 0.000 1.103 37 S HN 0.332 nan 8.310 nan 0.000 0.460 38 P HA 0.158 nan 4.420 nan 0.000 0.219 38 P C 1.255 178.598 177.300 0.070 0.000 1.146 38 P CA 2.695 65.838 63.100 0.072 0.000 0.808 38 P CB -0.178 31.550 31.700 0.047 0.000 0.779 39 G N -2.554 106.338 108.800 0.155 0.000 2.612 39 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.200 39 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.200 39 G C 1.134 176.091 174.900 0.094 0.000 1.053 39 G CA -0.106 45.095 45.100 0.169 0.000 0.707 39 G HN 0.452 nan 8.290 nan 0.000 0.497 40 G N 0.659 109.484 108.800 0.043 0.000 3.314 40 G HA2 0.541 4.500 3.960 -0.000 0.000 0.238 40 G HA3 0.541 4.500 3.960 -0.000 0.000 0.238 40 G C 1.130 176.072 174.900 0.071 0.000 1.184 40 G CA 1.452 46.579 45.100 0.045 0.000 0.806 40 G HN 1.464 nan 8.290 nan 0.000 0.536 41 A N -0.441 122.434 122.820 0.093 0.000 2.308 41 A HA 0.531 4.851 4.320 -0.000 0.000 0.217 41 A C 1.700 179.345 177.584 0.102 0.000 1.216 41 A CA 0.822 52.922 52.037 0.106 0.000 0.864 41 A CB -0.150 18.922 19.000 0.120 0.000 0.902 41 A HN 1.425 nan 8.150 nan 0.000 0.499 42 G N 0.078 108.933 108.800 0.091 0.000 2.204 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 42 G C 0.714 175.649 174.900 0.058 0.000 1.062 42 G CA 0.580 45.722 45.100 0.069 0.000 0.798 42 G HN 0.441 nan 8.290 nan 0.000 0.496 43 K N -0.064 120.390 120.400 0.090 0.000 2.032 43 K HA -0.084 4.235 4.320 -0.000 0.000 0.209 43 K C 2.745 179.376 176.600 0.052 0.000 1.048 43 K CA 1.801 58.137 56.287 0.081 0.000 0.927 43 K CB -0.214 32.358 32.500 0.120 0.000 0.712 43 K HN 0.405 nan 8.250 nan 0.000 0.441 44 S N 0.925 116.677 115.700 0.087 0.000 2.359 44 S HA -0.212 4.257 4.470 -0.000 0.000 0.224 44 S C 1.791 176.393 174.600 0.004 0.000 1.035 44 S CA 1.652 59.915 58.200 0.106 0.000 1.018 44 S CB -0.232 63.062 63.200 0.158 0.000 0.876 44 S HN 0.258 nan 8.310 nan 0.000 0.448 45 M N 1.541 121.132 119.600 -0.015 0.000 2.086 45 M HA 0.002 4.482 4.480 -0.000 0.000 0.261 45 M C 1.863 178.065 176.300 -0.164 0.000 1.067 45 M CA 1.261 56.512 55.300 -0.082 0.000 1.116 45 M CB -0.790 31.768 32.600 -0.068 0.000 1.348 45 M HN 0.299 nan 8.290 nan 0.000 0.407 46 L N 0.518 121.648 121.223 -0.155 0.000 2.012 46 L HA -0.055 4.284 4.340 -0.000 0.000 0.210 46 L C 2.316 179.035 176.870 -0.251 0.000 1.073 46 L CA 2.382 57.078 54.840 -0.240 0.000 0.748 46 L CB -1.406 40.527 42.059 -0.211 0.000 0.891 46 L HN 0.352 nan 8.230 nan 0.000 0.431 47 A N -0.590 122.116 122.820 -0.191 0.000 1.883 47 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 47 A C 2.257 179.607 177.584 -0.391 0.000 1.186 47 A CA 1.985 53.887 52.037 -0.226 0.000 0.624 47 A CB -1.126 17.795 19.000 -0.132 0.000 0.822 47 A HN 0.510 nan 8.150 nan 0.000 0.444 48 L N -0.194 120.748 121.223 -0.467 0.000 2.131 48 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 48 L C 2.357 179.035 176.870 -0.320 0.000 1.092 48 L CA 2.237 56.772 54.840 -0.508 0.000 0.759 48 L CB -0.620 41.230 42.059 -0.348 0.000 0.903 48 L HN 0.520 nan 8.230 nan 0.000 0.435 49 Q N -1.522 118.109 119.800 -0.283 0.000 2.137 49 Q HA -0.104 4.236 4.340 -0.000 0.000 0.198 49 Q C 2.056 177.917 176.000 -0.231 0.000 0.960 49 Q CA 0.846 56.495 55.803 -0.255 0.000 0.847 49 Q CB -0.095 28.460 28.738 -0.304 0.000 0.915 49 Q HN 0.349 nan 8.270 nan 0.000 0.448 50 L N 0.544 121.621 121.223 -0.243 0.000 2.056 50 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 50 L C 2.307 179.077 176.870 -0.166 0.000 1.078 50 L CA 1.833 56.557 54.840 -0.194 0.000 0.749 50 L CB -1.471 40.476 42.059 -0.186 0.000 0.901 50 L HN 0.153 nan 8.230 nan 0.000 0.433 51 A N -0.629 122.072 122.820 -0.199 0.000 1.902 51 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 51 A C 2.467 179.974 177.584 -0.128 0.000 1.181 51 A CA 1.825 53.763 52.037 -0.167 0.000 0.623 51 A CB -0.739 18.114 19.000 -0.244 0.000 0.818 51 A HN 0.395 nan 8.150 nan 0.000 0.443 52 A N -1.024 121.709 122.820 -0.144 0.000 1.969 52 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 52 A C 2.178 179.710 177.584 -0.087 0.000 1.169 52 A CA 1.698 53.672 52.037 -0.105 0.000 0.635 52 A CB -0.475 18.457 19.000 -0.113 0.000 0.810 52 A HN 0.678 nan 8.150 nan 0.000 0.445 53 Q N -0.397 119.343 119.800 -0.100 0.000 2.049 53 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 53 Q C 1.898 177.862 176.000 -0.061 0.000 0.971 53 Q CA 1.432 57.188 55.803 -0.078 0.000 0.833 53 Q CB -0.186 28.500 28.738 -0.087 0.000 0.896 53 Q HN 0.686 nan 8.270 nan 0.000 0.434 54 I N 0.780 121.309 120.570 -0.068 0.000 2.493 54 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 54 I C 2.245 178.335 176.117 -0.045 0.000 1.160 54 I CA 0.754 62.021 61.300 -0.056 0.000 1.445 54 I CB -0.275 37.685 38.000 -0.067 0.000 1.086 54 I HN 0.239 nan 8.210 nan 0.000 0.433 55 A N 0.212 123.004 122.820 -0.047 0.000 2.067 55 A HA 0.072 4.391 4.320 -0.000 0.000 0.219 55 A C 1.931 179.498 177.584 -0.029 0.000 1.158 55 A CA 1.524 53.541 52.037 -0.034 0.000 0.661 55 A CB -0.481 18.500 19.000 -0.033 0.000 0.801 55 A HN 0.560 nan 8.150 nan 0.000 0.452 56 G N -3.144 105.637 108.800 -0.032 0.000 2.370 56 G HA2 0.153 4.113 3.960 -0.000 0.000 0.174 56 G HA3 0.153 4.113 3.960 -0.000 0.000 0.174 56 G C 0.605 175.488 174.900 -0.028 0.000 1.002 56 G CA 0.090 45.174 45.100 -0.026 0.000 0.730 56 G HN 1.151 nan 8.290 nan 0.000 0.497 57 G N 0.317 109.095 108.800 -0.038 0.000 2.616 57 G HA2 0.620 4.579 3.960 -0.000 0.000 0.268 57 G HA3 0.620 4.579 3.960 -0.000 0.000 0.268 57 G C -1.925 172.952 174.900 -0.039 0.000 1.213 57 G CA -0.827 44.249 45.100 -0.041 0.000 0.926 57 G HN 0.168 nan 8.290 nan 0.000 0.523 58 P HA 0.109 nan 4.420 nan 0.000 0.271 58 P C -0.390 176.885 177.300 -0.043 0.000 1.233 58 P CA -0.187 62.894 63.100 -0.032 0.000 0.789 58 P CB 0.658 32.342 31.700 -0.027 0.000 0.951 59 D N 0.704 121.086 120.400 -0.029 0.000 3.134 59 D HA 0.076 4.716 4.640 -0.000 0.000 0.248 59 D C 1.260 177.535 176.300 -0.042 0.000 1.273 59 D CA 0.074 54.057 54.000 -0.028 0.000 0.904 59 D CB -0.957 39.846 40.800 0.004 0.000 1.089 59 D HN 0.194 nan 8.370 nan 0.000 0.478 60 L N -0.108 121.066 121.223 -0.082 0.000 2.064 60 L HA -0.254 4.085 4.340 -0.000 0.000 0.216 60 L C 2.101 178.885 176.870 -0.144 0.000 1.077 60 L CA 1.109 55.880 54.840 -0.114 0.000 0.766 60 L CB -0.355 41.594 42.059 -0.184 0.000 0.890 60 L HN 0.387 nan 8.230 nan 0.000 0.435 61 L N -0.917 120.192 121.223 -0.190 0.000 2.291 61 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 61 L C 0.709 177.641 176.870 0.104 0.000 1.120 61 L CA 0.407 55.114 54.840 -0.221 0.000 0.799 61 L CB -0.353 41.504 42.059 -0.337 0.000 0.925 61 L HN 0.304 nan 8.230 nan 0.000 0.446 62 E N -0.233 120.014 120.200 0.078 0.000 2.442 62 E HA -0.170 4.180 4.350 -0.000 0.000 0.256 62 E C -0.050 176.668 176.600 0.195 0.000 1.095 62 E CA 0.327 56.801 56.400 0.124 0.000 0.747 62 E CB -1.686 28.090 29.700 0.126 0.000 1.310 62 E HN 0.451 nan 8.360 nan 0.000 0.396 63 V N -2.875 117.174 119.914 0.226 0.000 3.513 63 V HA 0.763 4.883 4.120 -0.000 0.000 0.297 63 V C 1.324 177.556 176.094 0.230 0.000 1.058 63 V CA -0.109 62.402 62.300 0.352 0.000 1.003 63 V CB 0.990 33.040 31.823 0.378 0.000 1.236 63 V HN 0.157 nan 8.190 nan 0.000 0.436 64 G N -0.309 108.645 108.800 0.256 0.000 2.690 64 G HA2 0.306 4.266 3.960 -0.000 0.000 0.239 64 G HA3 0.306 4.266 3.960 -0.000 0.000 0.239 64 G C -0.288 174.667 174.900 0.091 0.000 1.233 64 G CA -0.059 45.130 45.100 0.149 0.000 0.847 64 G HN 0.960 nan 8.290 nan 0.000 0.588 65 E N -0.863 119.376 120.200 0.064 0.000 2.338 65 E HA 0.417 4.767 4.350 -0.000 0.000 0.272 65 E C 0.008 176.629 176.600 0.036 0.000 1.029 65 E CA -0.028 56.396 56.400 0.040 0.000 0.872 65 E CB 0.644 30.363 29.700 0.032 0.000 1.015 65 E HN 0.315 nan 8.360 nan 0.000 0.417 66 L N 4.856 126.090 121.223 0.019 0.000 2.341 66 L HA 0.553 4.893 4.340 -0.000 0.000 0.267 66 L C -2.033 174.839 176.870 0.003 0.000 1.009 66 L CA -2.471 52.377 54.840 0.013 0.000 0.819 66 L CB 1.657 43.713 42.059 -0.004 0.000 1.323 66 L HN 0.479 nan 8.230 nan 0.000 0.425 67 P HA 0.070 nan 4.420 nan 0.000 0.266 67 P C -0.522 176.768 177.300 -0.018 0.000 1.195 67 P CA -0.106 62.992 63.100 -0.005 0.000 0.768 67 P CB 0.528 32.225 31.700 -0.005 0.000 0.838 68 T N -0.190 114.353 114.554 -0.018 0.000 2.934 68 T HA 0.799 5.149 4.350 -0.000 0.000 0.283 68 T C 0.122 174.808 174.700 -0.024 0.000 1.005 68 T CA -0.527 61.559 62.100 -0.023 0.000 1.041 68 T CB 1.614 70.470 68.868 -0.020 0.000 1.042 68 T HN 0.572 nan 8.240 nan 0.000 0.505 69 G N 0.922 109.707 108.800 -0.026 0.000 2.368 69 G HA2 0.535 4.495 3.960 -0.000 0.000 0.293 69 G HA3 0.535 4.495 3.960 -0.000 0.000 0.293 69 G C -3.503 171.383 174.900 -0.022 0.000 1.467 69 G CA -1.171 43.914 45.100 -0.024 0.000 0.804 69 G HN 0.650 nan 8.290 nan 0.000 0.535 70 P HA 0.371 nan 4.420 nan 0.000 0.265 70 P C -0.395 176.899 177.300 -0.010 0.000 1.193 70 P CA -0.112 62.981 63.100 -0.011 0.000 0.765 70 P CB 1.205 32.900 31.700 -0.008 0.000 0.823 71 V N 5.073 124.985 119.914 -0.003 0.000 2.735 71 V HA 0.493 4.613 4.120 -0.000 0.000 0.310 71 V C -0.035 176.079 176.094 0.034 0.000 1.061 71 V CA -0.698 61.605 62.300 0.005 0.000 0.913 71 V CB 2.241 34.057 31.823 -0.011 0.000 1.005 71 V HN 0.456 nan 8.190 nan 0.000 0.428 72 I N 3.932 124.534 120.570 0.052 0.000 2.436 72 I HA 0.559 4.729 4.170 -0.000 0.000 0.289 72 I C -1.869 174.338 176.117 0.150 0.000 1.010 72 I CA -0.735 60.616 61.300 0.085 0.000 1.098 72 I CB 1.572 39.607 38.000 0.059 0.000 1.266 72 I HN 0.754 nan 8.210 nan 0.000 0.434 73 Y N 7.979 128.291 120.300 0.020 0.000 2.328 73 Y HA 0.569 5.119 4.550 -0.000 0.000 0.337 73 Y C -1.520 174.416 175.900 0.060 0.000 0.966 73 Y CA -1.288 56.827 58.100 0.025 0.000 1.136 73 Y CB 1.344 39.814 38.460 0.017 0.000 1.170 73 Y HN 0.437 nan 8.280 nan 0.000 0.470 74 L N 9.816 130.910 121.223 -0.214 0.000 2.371 74 L HA 0.398 4.738 4.340 -0.000 0.000 0.262 74 L C -2.501 174.192 176.870 -0.294 0.000 1.054 74 L CA -1.828 52.915 54.840 -0.162 0.000 0.924 74 L CB 1.024 43.166 42.059 0.139 0.000 1.295 74 L HN 0.491 nan 8.230 nan 0.000 0.441 75 P HA 0.181 nan 4.420 nan 0.000 0.287 75 P C 0.091 177.312 177.300 -0.132 0.000 1.307 75 P CA -0.260 62.613 63.100 -0.377 0.000 0.777 75 P CB 2.072 33.507 31.700 -0.442 0.000 0.883 76 A N 3.330 126.124 122.820 -0.043 0.000 2.390 76 A HA 0.154 4.474 4.320 -0.000 0.000 0.232 76 A C 1.185 178.726 177.584 -0.071 0.000 1.233 76 A CA 0.235 52.210 52.037 -0.103 0.000 0.907 76 A CB -0.083 18.776 19.000 -0.235 0.000 0.967 76 A HN 0.507 nan 8.150 nan 0.000 0.512 77 E N 0.078 120.268 120.200 -0.016 0.000 2.641 77 E HA 0.099 4.449 4.350 -0.000 0.000 0.224 77 E C -1.045 175.563 176.600 0.013 0.000 0.951 77 E CA -0.201 56.205 56.400 0.010 0.000 1.102 77 E CB 0.682 30.426 29.700 0.072 0.000 1.091 77 E HN 0.356 nan 8.360 nan 0.000 0.507 78 D N 1.696 122.096 120.400 -0.000 0.000 2.362 78 D HA 0.273 4.913 4.640 -0.000 0.000 0.247 78 D C -2.538 173.746 176.300 -0.027 0.000 1.050 78 D CA -1.840 52.160 54.000 0.001 0.000 0.839 78 D CB 2.001 42.816 40.800 0.025 0.000 1.283 78 D HN -0.155 nan 8.370 nan 0.000 0.477 79 P HA 0.201 nan 4.420 nan 0.000 0.275 79 P C -1.992 175.253 177.300 -0.091 0.000 1.228 79 P CA -1.186 61.885 63.100 -0.049 0.000 0.786 79 P CB 0.410 32.087 31.700 -0.037 0.000 0.927 80 P HA -0.249 nan 4.420 nan 0.000 0.216 80 P C 1.476 178.445 177.300 -0.552 0.000 1.157 80 P CA 2.248 65.178 63.100 -0.283 0.000 0.880 80 P CB -0.627 30.950 31.700 -0.204 0.000 0.791 81 T N -2.492 111.871 114.554 -0.319 0.000 2.737 81 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 81 T C 1.908 176.636 174.700 0.047 0.000 1.040 81 T CA 1.477 63.505 62.100 -0.120 0.000 1.142 81 T CB -1.303 67.613 68.868 0.081 0.000 0.861 81 T HN 0.052 nan 8.240 nan 0.000 0.456 82 A N 1.709 124.527 122.820 -0.002 0.000 1.930 82 A HA 0.122 4.442 4.320 -0.000 0.000 0.217 82 A C 2.404 180.041 177.584 0.088 0.000 1.175 82 A CA 1.121 53.192 52.037 0.057 0.000 0.627 82 A CB -0.598 18.411 19.000 0.014 0.000 0.815 82 A HN 0.497 nan 8.150 nan 0.000 0.443 83 I N -0.128 120.442 120.570 -0.000 0.000 2.226 83 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 83 I C 2.196 178.395 176.117 0.138 0.000 1.100 83 I CA 1.664 62.998 61.300 0.056 0.000 1.374 83 I CB -1.934 36.074 38.000 0.013 0.000 1.057 83 I HN 0.506 nan 8.210 nan 0.000 0.413 84 H N -0.453 118.685 119.070 0.114 0.000 2.290 84 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 84 H C 2.381 177.745 175.328 0.059 0.000 1.087 84 H CA 1.444 57.535 56.048 0.072 0.000 1.291 84 H CB -0.104 29.682 29.762 0.040 0.000 1.369 84 H HN 0.380 nan 8.280 nan 0.000 0.492 85 H N 0.731 119.916 119.070 0.191 0.000 2.352 85 H HA -0.074 4.481 4.556 -0.000 0.000 0.299 85 H C 2.357 177.761 175.328 0.127 0.000 1.097 85 H CA 1.199 57.325 56.048 0.129 0.000 1.311 85 H CB 0.098 29.904 29.762 0.074 0.000 1.377 85 H HN 0.341 nan 8.280 nan 0.000 0.504 86 R N 0.254 120.879 120.500 0.208 0.000 2.115 86 R HA -0.067 4.272 4.340 -0.000 0.000 0.230 86 R C 2.531 178.890 176.300 0.098 0.000 1.111 86 R CA 0.587 56.764 56.100 0.128 0.000 0.976 86 R CB -0.092 30.266 30.300 0.096 0.000 0.870 86 R HN 0.265 nan 8.270 nan 0.000 0.445 87 L N -1.223 120.071 121.223 0.118 0.000 2.095 87 L HA -0.135 4.205 4.340 -0.000 0.000 0.204 87 L C 2.437 179.347 176.870 0.066 0.000 1.080 87 L CA 1.226 56.113 54.840 0.078 0.000 0.759 87 L CB -0.445 41.671 42.059 0.095 0.000 0.914 87 L HN 0.226 nan 8.230 nan 0.000 0.439 88 H N -0.146 118.933 119.070 0.015 0.000 2.352 88 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 88 H C 2.143 177.483 175.328 0.020 0.000 1.097 88 H CA 1.667 57.709 56.048 -0.010 0.000 1.311 88 H CB 0.193 29.916 29.762 -0.066 0.000 1.377 88 H HN 0.328 nan 8.280 nan 0.000 0.504 89 A N 0.499 123.437 122.820 0.197 0.000 1.877 89 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 89 A C 2.353 180.010 177.584 0.123 0.000 1.186 89 A CA 1.542 53.680 52.037 0.170 0.000 0.620 89 A CB -0.957 18.130 19.000 0.144 0.000 0.822 89 A HN 0.484 nan 8.150 nan 0.000 0.443 90 L N 0.367 121.617 121.223 0.045 0.000 2.042 90 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 90 L C 2.360 179.254 176.870 0.040 0.000 1.076 90 L CA 2.382 57.219 54.840 -0.006 0.000 0.749 90 L CB -1.106 40.916 42.059 -0.062 0.000 0.893 90 L HN 0.309 nan 8.230 nan 0.000 0.432 91 G N -1.026 107.761 108.800 -0.021 0.000 2.485 91 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.221 91 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.221 91 G C 1.546 176.407 174.900 -0.065 0.000 1.115 91 G CA 0.762 45.818 45.100 -0.073 0.000 0.751 91 G HN 0.666 nan 8.290 nan 0.000 0.567 92 A N -0.047 122.755 122.820 -0.030 0.000 2.121 92 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 92 A C 1.876 179.383 177.584 -0.127 0.000 1.154 92 A CA 1.379 53.372 52.037 -0.073 0.000 0.679 92 A CB -0.393 18.573 19.000 -0.056 0.000 0.795 92 A HN 0.465 nan 8.150 nan 0.000 0.458 93 H N -1.900 117.134 119.070 -0.060 0.000 2.539 93 H HA 0.408 4.963 4.556 -0.000 0.000 0.269 93 H C -0.713 174.581 175.328 -0.058 0.000 0.980 93 H CA -0.035 55.980 56.048 -0.055 0.000 1.152 93 H CB 0.130 29.848 29.762 -0.073 0.000 1.407 93 H HN 0.268 nan 8.280 nan 0.000 0.564 94 L N 0.398 121.635 121.223 0.023 0.000 2.342 94 L HA 0.339 4.679 4.340 -0.000 0.000 0.271 94 L C 0.490 177.343 176.870 -0.028 0.000 1.008 94 L CA -0.818 54.018 54.840 -0.007 0.000 0.818 94 L CB 1.800 43.848 42.059 -0.018 0.000 1.296 94 L HN 0.091 nan 8.230 nan 0.000 0.427 95 S N 0.717 116.402 115.700 -0.025 0.000 2.634 95 S HA 0.527 4.997 4.470 -0.000 0.000 0.261 95 S C 1.203 175.786 174.600 -0.030 0.000 1.271 95 S CA -0.017 58.166 58.200 -0.027 0.000 0.985 95 S CB 0.863 64.051 63.200 -0.021 0.000 0.968 95 S HN 0.716 nan 8.310 nan 0.000 0.568 96 A N 0.530 123.333 122.820 -0.028 0.000 1.933 96 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 96 A C 1.970 179.539 177.584 -0.024 0.000 1.175 96 A CA 1.633 53.653 52.037 -0.028 0.000 0.628 96 A CB -1.181 17.803 19.000 -0.025 0.000 0.814 96 A HN 0.902 nan 8.150 nan 0.000 0.444 97 E N 0.305 120.493 120.200 -0.020 0.000 2.110 97 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 97 E C 1.877 178.466 176.600 -0.019 0.000 0.988 97 E CA 1.491 57.880 56.400 -0.018 0.000 0.804 97 E CB -0.217 29.474 29.700 -0.015 0.000 0.745 97 E HN 0.768 nan 8.360 nan 0.000 0.458 98 E N 0.510 120.697 120.200 -0.021 0.000 2.072 98 E HA -0.104 4.245 4.350 -0.000 0.000 0.191 98 E C 2.135 178.719 176.600 -0.026 0.000 0.985 98 E CA 0.656 57.042 56.400 -0.023 0.000 0.801 98 E CB -0.049 29.638 29.700 -0.022 0.000 0.750 98 E HN 0.155 nan 8.360 nan 0.000 0.452 99 R N 0.619 121.102 120.500 -0.029 0.000 2.073 99 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 99 R C 2.450 178.735 176.300 -0.026 0.000 1.134 99 R CA 1.471 57.552 56.100 -0.032 0.000 0.952 99 R CB -0.253 30.024 30.300 -0.039 0.000 0.850 99 R HN 0.039 nan 8.270 nan 0.000 0.433 100 Q N 0.693 120.480 119.800 -0.023 0.000 2.124 100 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 100 Q C 1.875 177.865 176.000 -0.016 0.000 0.977 100 Q CA 2.008 57.801 55.803 -0.018 0.000 0.850 100 Q CB -0.221 28.507 28.738 -0.016 0.000 0.901 100 Q HN 0.366 nan 8.270 nan 0.000 0.429 101 A N -0.844 121.965 122.820 -0.018 0.000 1.898 101 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 101 A C 2.263 179.836 177.584 -0.018 0.000 1.181 101 A CA 1.486 53.512 52.037 -0.017 0.000 0.620 101 A CB -0.753 18.236 19.000 -0.019 0.000 0.819 101 A HN 0.258 nan 8.150 nan 0.000 0.442 102 V N -0.080 119.821 119.914 -0.022 0.000 2.295 102 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 102 V C 3.060 179.147 176.094 -0.012 0.000 1.049 102 V CA 1.999 64.285 62.300 -0.023 0.000 1.024 102 V CB -1.192 30.613 31.823 -0.030 0.000 0.648 102 V HN 0.606 nan 8.190 nan 0.000 0.447 103 A N -0.382 122.432 122.820 -0.010 0.000 1.972 103 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 103 A C 1.965 179.548 177.584 -0.001 0.000 1.169 103 A CA 1.949 53.985 52.037 -0.002 0.000 0.635 103 A CB -0.541 18.456 19.000 -0.005 0.000 0.810 103 A HN 0.551 nan 8.150 nan 0.000 0.446 104 D N -0.629 119.768 120.400 -0.006 0.000 2.149 104 D HA -0.034 4.606 4.640 -0.000 0.000 0.201 104 D C 1.858 178.156 176.300 -0.004 0.000 0.972 104 D CA 1.537 55.534 54.000 -0.005 0.000 0.835 104 D CB -0.329 40.467 40.800 -0.008 0.000 0.966 104 D HN 0.457 nan 8.370 nan 0.000 0.476 105 G N -0.578 108.218 108.800 -0.006 0.000 3.159 105 G HA2 0.194 4.154 3.960 -0.000 0.000 0.232 105 G HA3 0.194 4.154 3.960 -0.000 0.000 0.232 105 G C 0.131 175.031 174.900 -0.000 0.000 1.116 105 G CA -0.139 44.957 45.100 -0.006 0.000 0.767 105 G HN 0.098 nan 8.290 nan 0.000 0.547 106 L N 1.200 122.427 121.223 0.006 0.000 2.313 106 L HA 0.773 5.113 4.340 -0.000 0.000 0.283 106 L C -1.215 175.679 176.870 0.040 0.000 1.013 106 L CA -1.419 53.434 54.840 0.021 0.000 0.816 106 L CB 1.918 43.985 42.059 0.014 0.000 1.236 106 L HN -0.056 nan 8.230 nan 0.000 0.419 107 L N 6.559 127.817 121.223 0.057 0.000 2.333 107 L HA 0.656 4.995 4.340 -0.000 0.000 0.280 107 L C -1.306 175.626 176.870 0.104 0.000 1.004 107 L CA -0.103 54.778 54.840 0.067 0.000 0.820 107 L CB 1.341 43.431 42.059 0.051 0.000 1.247 107 L HN 0.558 nan 8.230 nan 0.000 0.416 108 I N 4.751 125.387 120.570 0.110 0.000 2.382 108 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 108 I C -0.761 175.399 176.117 0.072 0.000 1.007 108 I CA -0.599 60.780 61.300 0.131 0.000 1.142 108 I CB 1.685 39.796 38.000 0.185 0.000 1.289 108 I HN 0.606 nan 8.210 nan 0.000 0.453 109 Q N 9.414 129.238 119.800 0.040 0.000 2.394 109 Q HA 0.471 4.811 4.340 -0.000 0.000 0.259 109 Q C -2.655 173.347 176.000 0.003 0.000 1.021 109 Q CA -1.954 53.873 55.803 0.039 0.000 0.805 109 Q CB 1.529 30.307 28.738 0.067 0.000 1.226 109 Q HN 0.230 nan 8.270 nan 0.000 0.476 110 P HA 0.097 nan 4.420 nan 0.000 0.271 110 P C -0.519 176.771 177.300 -0.017 0.000 1.216 110 P CA 0.154 63.234 63.100 -0.034 0.000 0.776 110 P CB 0.682 32.367 31.700 -0.025 0.000 0.881 111 L N 2.434 123.624 121.223 -0.056 0.000 3.333 111 L HA 0.336 4.676 4.340 -0.000 0.000 0.299 111 L C 0.707 177.499 176.870 -0.132 0.000 1.256 111 L CA -0.359 54.431 54.840 -0.084 0.000 1.037 111 L CB 0.257 42.224 42.059 -0.154 0.000 1.423 111 L HN 0.379 nan 8.230 nan 0.000 0.605 112 I N 1.559 122.073 120.570 -0.094 0.000 2.668 112 I HA 0.100 4.270 4.170 -0.000 0.000 0.285 112 I C 1.403 177.472 176.117 -0.080 0.000 1.168 112 I CA 1.363 62.609 61.300 -0.091 0.000 1.424 112 I CB 0.566 38.529 38.000 -0.060 0.000 1.377 112 I HN 0.479 nan 8.210 nan 0.000 0.560 113 G N 4.035 112.776 108.800 -0.099 0.000 2.162 113 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 113 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 113 G C 0.808 175.667 174.900 -0.068 0.000 0.976 113 G CA 0.601 45.656 45.100 -0.075 0.000 0.655 113 G HN 0.646 nan 8.290 nan 0.000 0.533 114 S N 0.046 115.684 115.700 -0.104 0.000 2.501 114 S HA 0.284 4.753 4.470 -0.000 0.000 0.220 114 S C 1.352 175.882 174.600 -0.116 0.000 0.997 114 S CA 0.499 58.672 58.200 -0.046 0.000 0.919 114 S CB -0.167 63.021 63.200 -0.020 0.000 0.778 114 S HN 1.110 nan 8.310 nan 0.000 0.523 115 L N 0.492 121.557 121.223 -0.263 0.000 3.677 115 L HA -0.119 4.221 4.340 -0.000 0.000 0.464 115 L C -2.687 173.823 176.870 -0.601 0.000 1.278 115 L CA -0.610 54.034 54.840 -0.325 0.000 0.806 115 L CB -1.747 40.228 42.059 -0.141 0.000 1.610 115 L HN 0.181 nan 8.230 nan 0.000 0.867 116 P HA 0.182 nan 4.420 nan 0.000 0.271 116 P C -0.195 176.527 177.300 -0.964 0.000 1.218 116 P CA 0.058 62.014 63.100 -1.906 0.000 0.780 116 P CB 0.732 31.295 31.700 -1.896 0.000 0.901 117 N N 2.434 120.704 118.700 -0.717 0.000 2.577 117 N HA 0.147 4.886 4.740 -0.000 0.000 0.275 117 N C 0.317 175.899 175.510 0.120 0.000 1.091 117 N CA -0.461 52.503 53.050 -0.143 0.000 0.843 117 N CB 0.403 38.870 38.487 -0.034 0.000 1.295 117 N HN 0.310 nan 8.380 nan 0.000 0.530 118 I N 2.200 122.881 120.570 0.185 0.000 2.700 118 I HA -0.150 4.020 4.170 -0.000 0.000 0.261 118 I C 1.026 177.314 176.117 0.286 0.000 1.219 118 I CA 0.919 62.399 61.300 0.300 0.000 1.463 118 I CB 0.265 38.425 38.000 0.266 0.000 1.092 118 I HN 0.486 nan 8.210 nan 0.000 0.452 119 M N 0.601 120.313 119.600 0.188 0.000 2.558 119 M HA 0.217 4.697 4.480 -0.000 0.000 0.255 119 M C 0.961 177.336 176.300 0.124 0.000 1.113 119 M CA 0.171 55.543 55.300 0.121 0.000 1.097 119 M CB -0.988 31.663 32.600 0.085 0.000 1.426 119 M HN 0.205 nan 8.290 nan 0.000 0.488 120 A N 0.239 123.173 122.820 0.190 0.000 2.304 120 A HA 0.511 4.831 4.320 -0.000 0.000 0.301 120 A C -1.656 176.064 177.584 0.228 0.000 1.132 120 A CA -1.226 50.925 52.037 0.191 0.000 0.819 120 A CB 0.036 19.183 19.000 0.244 0.000 1.094 120 A HN 0.173 nan 8.150 nan 0.000 0.492 121 P HA -0.166 nan 4.420 nan 0.000 0.214 121 P C 0.764 178.168 177.300 0.174 0.000 1.163 121 P CA 1.596 64.787 63.100 0.150 0.000 0.883 121 P CB 0.154 31.899 31.700 0.076 0.000 0.788 122 E N -1.221 119.033 120.200 0.090 0.000 2.085 122 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 122 E C 1.974 178.546 176.600 -0.045 0.000 0.994 122 E CA 1.337 57.719 56.400 -0.031 0.000 0.801 122 E CB -1.151 28.455 29.700 -0.156 0.000 0.743 122 E HN 0.391 nan 8.360 nan 0.000 0.453 123 W N -0.285 121.075 121.300 0.099 0.000 2.409 123 W HA -0.015 4.645 4.660 -0.000 0.000 0.299 123 W C 2.046 178.637 176.519 0.120 0.000 1.203 123 W CA 0.425 57.829 57.345 0.097 0.000 1.298 123 W CB -0.406 29.114 29.460 0.099 0.000 1.127 123 W HN 0.033 nan 8.180 nan 0.000 0.528 124 F N 1.652 121.759 119.950 0.262 0.000 2.095 124 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 124 F C 2.097 177.967 175.800 0.117 0.000 1.104 124 F CA 2.429 60.532 58.000 0.171 0.000 1.232 124 F CB -0.839 38.230 39.000 0.114 0.000 0.987 124 F HN -0.160 nan 8.300 nan 0.000 0.475 125 D N -0.463 120.047 120.400 0.184 0.000 2.104 125 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 125 D C 2.480 178.749 176.300 -0.052 0.000 0.994 125 D CA 1.741 55.771 54.000 0.050 0.000 0.830 125 D CB -0.780 40.069 40.800 0.082 0.000 0.959 125 D HN 0.359 nan 8.370 nan 0.000 0.452 126 G N 0.260 109.037 108.800 -0.038 0.000 2.421 126 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 126 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 126 G C 1.724 176.623 174.900 -0.002 0.000 1.171 126 G CA 0.711 45.780 45.100 -0.053 0.000 0.775 126 G HN 0.336 nan 8.290 nan 0.000 0.543 127 L N 0.243 121.490 121.223 0.040 0.000 2.083 127 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 127 L C 2.795 179.590 176.870 -0.125 0.000 1.083 127 L CA 1.632 56.478 54.840 0.010 0.000 0.752 127 L CB -0.317 41.764 42.059 0.036 0.000 0.899 127 L HN 0.264 nan 8.230 nan 0.000 0.433 128 K N 0.554 120.791 120.400 -0.272 0.000 2.025 128 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 128 K C 2.287 178.811 176.600 -0.126 0.000 1.049 128 K CA 1.195 57.322 56.287 -0.267 0.000 0.933 128 K CB 0.019 32.292 32.500 -0.378 0.000 0.714 128 K HN 0.164 nan 8.250 nan 0.000 0.438 129 R N -0.033 120.411 120.500 -0.092 0.000 2.120 129 R HA -0.072 4.267 4.340 -0.000 0.000 0.234 129 R C 2.267 178.545 176.300 -0.036 0.000 1.123 129 R CA 1.195 57.263 56.100 -0.052 0.000 0.975 129 R CB -0.281 29.994 30.300 -0.042 0.000 0.866 129 R HN 0.254 nan 8.270 nan 0.000 0.446 130 A N 0.743 123.547 122.820 -0.027 0.000 2.119 130 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 130 A C 2.108 179.686 177.584 -0.012 0.000 1.153 130 A CA 1.240 53.275 52.037 -0.004 0.000 0.692 130 A CB -0.180 18.837 19.000 0.028 0.000 0.799 130 A HN 0.360 nan 8.150 nan 0.000 0.458 131 A N -0.359 122.441 122.820 -0.033 0.000 2.132 131 A HA 0.157 4.476 4.320 -0.000 0.000 0.213 131 A C 0.762 178.328 177.584 -0.031 0.000 1.154 131 A CA -0.088 51.928 52.037 -0.034 0.000 0.753 131 A CB -0.133 18.835 19.000 -0.054 0.000 0.826 131 A HN 0.556 nan 8.150 nan 0.000 0.469 132 E N -0.462 119.719 120.200 -0.031 0.000 2.417 132 E HA 0.338 4.688 4.350 -0.000 0.000 0.261 132 E C 1.054 177.642 176.600 -0.020 0.000 1.000 132 E CA 0.576 56.960 56.400 -0.026 0.000 0.919 132 E CB 0.149 29.834 29.700 -0.026 0.000 0.955 132 E HN 0.579 nan 8.360 nan 0.000 0.455 133 G N 3.585 112.374 108.800 -0.020 0.000 2.155 133 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 133 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 133 G C 0.107 174.997 174.900 -0.017 0.000 0.983 133 G CA 0.050 45.139 45.100 -0.018 0.000 0.676 133 G HN 0.445 nan 8.290 nan 0.000 0.528 134 R N -0.992 119.497 120.500 -0.019 0.000 2.664 134 R HA 0.572 4.912 4.340 -0.000 0.000 0.286 134 R C 1.182 177.467 176.300 -0.025 0.000 0.967 134 R CA -0.687 55.403 56.100 -0.018 0.000 0.933 134 R CB 1.281 31.574 30.300 -0.012 0.000 1.146 134 R HN 0.175 nan 8.270 nan 0.000 0.468 135 R N 0.853 121.336 120.500 -0.028 0.000 2.112 135 R HA 0.096 4.435 4.340 -0.000 0.000 0.216 135 R C -0.127 176.145 176.300 -0.046 0.000 1.080 135 R CA 0.861 56.938 56.100 -0.039 0.000 0.996 135 R CB 0.351 30.626 30.300 -0.041 0.000 0.902 135 R HN 0.370 nan 8.270 nan 0.000 0.449 136 L N 0.253 121.453 121.223 -0.038 0.000 2.445 136 L HA 0.451 4.791 4.340 -0.000 0.000 0.262 136 L C -1.610 175.250 176.870 -0.016 0.000 0.974 136 L CA -0.679 54.136 54.840 -0.042 0.000 0.822 136 L CB 2.121 44.144 42.059 -0.060 0.000 1.339 136 L HN 0.024 nan 8.230 nan 0.000 0.409 137 M N 5.108 124.700 119.600 -0.013 0.000 2.197 137 M HA 0.681 5.160 4.480 -0.000 0.000 0.301 137 M C -1.922 174.387 176.300 0.015 0.000 0.987 137 M CA -0.598 54.706 55.300 0.006 0.000 0.921 137 M CB 1.730 34.321 32.600 -0.014 0.000 1.569 137 M HN 0.401 nan 8.290 nan 0.000 0.431 138 V N 6.530 126.488 119.914 0.074 0.000 2.384 138 V HA 0.433 4.553 4.120 -0.000 0.000 0.287 138 V C -0.362 175.774 176.094 0.070 0.000 1.020 138 V CA -0.624 61.747 62.300 0.118 0.000 0.850 138 V CB 1.509 33.480 31.823 0.247 0.000 0.987 138 V HN 0.807 nan 8.190 nan 0.000 0.436 139 L N 4.494 125.691 121.223 -0.044 0.000 2.265 139 L HA 0.568 4.908 4.340 -0.000 0.000 0.289 139 L C -0.513 176.359 176.870 0.004 0.000 1.033 139 L CA -0.214 54.458 54.840 -0.280 0.000 0.814 139 L CB 1.284 42.964 42.059 -0.631 0.000 1.203 139 L HN 0.573 nan 8.230 nan 0.000 0.423 140 D N 3.008 123.475 120.400 0.112 0.000 2.420 140 D HA 0.281 4.920 4.640 -0.000 0.000 0.255 140 D C -0.258 176.159 176.300 0.194 0.000 1.185 140 D CA -0.201 53.899 54.000 0.166 0.000 0.904 140 D CB 1.269 42.188 40.800 0.199 0.000 1.102 140 D HN 0.562 nan 8.370 nan 0.000 0.534 141 T N 0.100 114.760 114.554 0.177 0.000 2.949 141 T HA 0.261 4.611 4.350 -0.000 0.000 0.287 141 T C 1.323 176.176 174.700 0.255 0.000 1.034 141 T CA -0.844 61.333 62.100 0.128 0.000 1.018 141 T CB 1.282 70.080 68.868 -0.117 0.000 1.135 141 T HN 0.106 nan 8.240 nan 0.000 0.532 142 L N 0.671 122.029 121.223 0.224 0.000 2.089 142 L HA -0.046 4.294 4.340 -0.000 0.000 0.213 142 L C 2.683 179.701 176.870 0.247 0.000 1.079 142 L CA 1.960 56.904 54.840 0.173 0.000 0.758 142 L CB -0.974 41.024 42.059 -0.103 0.000 0.891 142 L HN 0.845 nan 8.230 nan 0.000 0.433 143 R N -0.288 120.314 120.500 0.171 0.000 2.170 143 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 143 R C 1.895 178.128 176.300 -0.111 0.000 1.145 143 R CA 1.325 57.432 56.100 0.010 0.000 0.984 143 R CB -0.344 29.994 30.300 0.063 0.000 0.869 143 R HN 0.285 nan 8.270 nan 0.000 0.455 144 R N -0.795 119.706 120.500 0.002 0.000 2.317 144 R HA 0.068 4.408 4.340 -0.000 0.000 0.208 144 R C 0.259 176.320 176.300 -0.399 0.000 0.914 144 R CA 0.331 56.319 56.100 -0.187 0.000 1.060 144 R CB 0.148 30.324 30.300 -0.206 0.000 1.015 144 R HN 0.246 nan 8.270 nan 0.000 0.498 145 F N -0.693 119.160 119.950 -0.162 0.000 2.661 145 F HA 0.143 4.670 4.527 -0.000 0.000 0.306 145 F C 0.409 176.180 175.800 -0.048 0.000 1.094 145 F CA -0.469 57.444 58.000 -0.146 0.000 1.254 145 F CB 0.220 39.174 39.000 -0.077 0.000 1.040 145 F HN 0.085 nan 8.300 nan 0.000 0.562 146 H N -2.126 116.940 119.070 -0.007 0.000 3.014 146 H HA 0.495 5.051 4.556 -0.000 0.000 0.337 146 H C -0.370 174.939 175.328 -0.032 0.000 1.320 146 H CA -1.260 54.778 56.048 -0.016 0.000 1.128 146 H CB 0.671 30.433 29.762 -0.001 0.000 1.862 146 H HN -0.003 nan 8.280 nan 0.000 0.536 147 I N -1.481 119.084 120.570 -0.008 0.000 3.762 147 I HA 0.433 4.603 4.170 -0.000 0.000 0.333 147 I C -0.693 175.462 176.117 0.063 0.000 1.566 147 I CA -0.496 60.771 61.300 -0.055 0.000 1.129 147 I CB 0.329 38.311 38.000 -0.030 0.000 1.218 147 I HN 0.271 nan 8.210 nan 0.000 0.456 148 E N 1.781 122.153 120.200 0.287 0.000 2.280 148 E HA 0.288 4.638 4.350 -0.000 0.000 0.261 148 E C -0.518 176.202 176.600 0.200 0.000 1.088 148 E CA -0.654 55.879 56.400 0.220 0.000 0.915 148 E CB 1.055 30.860 29.700 0.174 0.000 1.141 148 E HN 0.113 nan 8.360 nan 0.000 0.433 149 E N 1.262 121.531 120.200 0.114 0.000 2.166 149 E HA -0.005 4.345 4.350 -0.000 0.000 0.279 149 E C 0.237 176.899 176.600 0.104 0.000 1.095 149 E CA 0.322 56.776 56.400 0.090 0.000 0.888 149 E CB 0.126 29.857 29.700 0.052 0.000 1.041 149 E HN 0.305 nan 8.360 nan 0.000 0.414 150 E N 3.056 123.342 120.200 0.143 0.000 2.463 150 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 150 E C 0.352 176.993 176.600 0.068 0.000 1.045 150 E CA 0.329 56.805 56.400 0.126 0.000 0.872 150 E CB 0.212 30.031 29.700 0.199 0.000 0.797 150 E HN 0.427 nan 8.360 nan 0.000 0.538 151 N N 0.247 118.983 118.700 0.059 0.000 2.299 151 N HA 0.045 4.784 4.740 -0.000 0.000 0.187 151 N C -0.006 175.518 175.510 0.024 0.000 1.099 151 N CA 0.140 53.215 53.050 0.041 0.000 0.867 151 N CB 0.774 39.286 38.487 0.042 0.000 0.974 151 N HN -0.040 nan 8.380 nan 0.000 0.477 152 A N 1.153 123.985 122.820 0.020 0.000 2.366 152 A HA 0.320 4.640 4.320 -0.000 0.000 0.322 152 A C 1.339 178.919 177.584 -0.007 0.000 1.397 152 A CA -0.481 51.561 52.037 0.009 0.000 0.984 152 A CB 0.156 19.163 19.000 0.012 0.000 1.149 152 A HN 0.200 nan 8.150 nan 0.000 0.540 153 S N 2.480 118.175 115.700 -0.007 0.000 2.420 153 S HA -0.163 4.307 4.470 -0.000 0.000 0.237 153 S C 1.780 176.368 174.600 -0.021 0.000 1.023 153 S CA 1.686 59.877 58.200 -0.015 0.000 0.991 153 S CB -0.549 62.646 63.200 -0.008 0.000 0.792 153 S HN 0.970 nan 8.310 nan 0.000 0.488 154 G N 2.703 111.494 108.800 -0.015 0.000 2.414 154 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.215 154 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.215 154 G C -0.664 174.221 174.900 -0.026 0.000 1.188 154 G CA 0.788 45.878 45.100 -0.016 0.000 0.783 154 G HN 0.542 nan 8.290 nan 0.000 0.537 155 P HA -0.017 nan 4.420 nan 0.000 0.217 155 P C 2.094 179.346 177.300 -0.079 0.000 1.151 155 P CA 0.909 63.989 63.100 -0.034 0.000 0.828 155 P CB 0.038 31.731 31.700 -0.010 0.000 0.788 156 M N -1.063 118.481 119.600 -0.093 0.000 2.296 156 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 156 M C 1.968 178.197 176.300 -0.119 0.000 1.064 156 M CA 1.163 56.369 55.300 -0.156 0.000 1.109 156 M CB -1.881 30.637 32.600 -0.136 0.000 1.396 156 M HN -0.111 nan 8.290 nan 0.000 0.430 157 A N -0.394 122.385 122.820 -0.068 0.000 1.968 157 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 157 A C 2.120 179.679 177.584 -0.041 0.000 1.169 157 A CA 1.059 53.070 52.037 -0.043 0.000 0.638 157 A CB -0.426 18.560 19.000 -0.024 0.000 0.812 157 A HN 0.575 nan 8.150 nan 0.000 0.446 158 Q N -0.564 119.206 119.800 -0.049 0.000 2.083 158 Q HA -0.066 4.274 4.340 -0.000 0.000 0.198 158 Q C 2.099 178.072 176.000 -0.046 0.000 0.969 158 Q CA 1.415 57.193 55.803 -0.042 0.000 0.838 158 Q CB -0.325 28.389 28.738 -0.039 0.000 0.900 158 Q HN 0.444 nan 8.270 nan 0.000 0.436 159 V N 1.313 121.172 119.914 -0.091 0.000 2.255 159 V HA -0.276 3.843 4.120 -0.000 0.000 0.247 159 V C 2.142 178.184 176.094 -0.088 0.000 1.051 159 V CA 1.750 63.979 62.300 -0.119 0.000 1.018 159 V CB -0.420 31.213 31.823 -0.317 0.000 0.641 159 V HN 0.362 nan 8.190 nan 0.000 0.445 160 I N 0.383 120.889 120.570 -0.107 0.000 2.394 160 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 160 I C 2.554 178.684 176.117 0.022 0.000 1.136 160 I CA 1.419 62.692 61.300 -0.046 0.000 1.425 160 I CB -0.913 37.067 38.000 -0.033 0.000 1.079 160 I HN 0.421 nan 8.210 nan 0.000 0.425 161 G N 0.890 109.698 108.800 0.015 0.000 2.440 161 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 161 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 161 G C 1.821 176.770 174.900 0.081 0.000 1.154 161 G CA 0.403 45.526 45.100 0.039 0.000 0.767 161 G HN 0.284 nan 8.290 nan 0.000 0.552 162 R N -0.551 120.007 120.500 0.097 0.000 2.096 162 R HA 0.073 4.413 4.340 -0.000 0.000 0.235 162 R C 2.716 179.186 176.300 0.283 0.000 1.127 162 R CA 1.181 57.426 56.100 0.243 0.000 0.968 162 R CB -0.324 30.143 30.300 0.278 0.000 0.861 162 R HN 0.390 nan 8.270 nan 0.000 0.440 163 M N 0.195 119.888 119.600 0.154 0.000 2.132 163 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 163 M C 1.819 178.185 176.300 0.111 0.000 1.065 163 M CA 1.673 57.040 55.300 0.112 0.000 1.122 163 M CB -0.162 32.490 32.600 0.086 0.000 1.365 163 M HN 0.114 nan 8.290 nan 0.000 0.411 164 E N 0.460 120.727 120.200 0.112 0.000 2.153 164 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 164 E C 2.041 178.712 176.600 0.117 0.000 0.988 164 E CA 1.195 57.657 56.400 0.104 0.000 0.811 164 E CB -0.161 29.597 29.700 0.095 0.000 0.746 164 E HN 0.505 nan 8.360 nan 0.000 0.466 165 A N 1.158 124.068 122.820 0.150 0.000 1.873 165 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 165 A C 2.174 179.849 177.584 0.152 0.000 1.186 165 A CA 0.967 53.109 52.037 0.174 0.000 0.616 165 A CB -0.504 18.645 19.000 0.249 0.000 0.823 165 A HN 0.124 nan 8.150 nan 0.000 0.442 166 I N -0.221 120.429 120.570 0.132 0.000 2.226 166 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 166 I C 2.986 179.109 176.117 0.011 0.000 1.100 166 I CA 1.088 62.392 61.300 0.006 0.000 1.374 166 I CB -0.319 37.623 38.000 -0.097 0.000 1.057 166 I HN 0.376 nan 8.210 nan 0.000 0.413 167 A N 0.656 123.496 122.820 0.033 0.000 1.877 167 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 167 A C 2.527 180.131 177.584 0.033 0.000 1.186 167 A CA 1.906 53.958 52.037 0.024 0.000 0.620 167 A CB -0.889 18.131 19.000 0.033 0.000 0.822 167 A HN 0.430 nan 8.150 nan 0.000 0.443 168 A N -0.496 122.364 122.820 0.066 0.000 1.898 168 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 168 A C 1.860 179.472 177.584 0.046 0.000 1.181 168 A CA 2.092 54.186 52.037 0.094 0.000 0.620 168 A CB -0.605 18.507 19.000 0.188 0.000 0.819 168 A HN 0.490 nan 8.150 nan 0.000 0.442 169 D N -0.944 119.471 120.400 0.025 0.000 2.183 169 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 169 D C 2.016 178.309 176.300 -0.012 0.000 0.969 169 D CA 1.924 55.919 54.000 -0.008 0.000 0.842 169 D CB 0.060 40.867 40.800 0.012 0.000 0.957 169 D HN 0.512 nan 8.370 nan 0.000 0.484 170 T N -4.769 109.779 114.554 -0.010 0.000 3.001 170 T HA 0.340 4.689 4.350 -0.000 0.000 0.251 170 T C 1.705 176.394 174.700 -0.018 0.000 1.040 170 T CA 0.651 62.740 62.100 -0.019 0.000 0.985 170 T CB 0.590 69.441 68.868 -0.028 0.000 1.011 170 T HN 0.129 nan 8.240 nan 0.000 0.509 171 G N 0.694 109.487 108.800 -0.012 0.000 2.184 171 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 171 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 171 G C 0.424 175.307 174.900 -0.028 0.000 0.975 171 G CA 0.051 45.140 45.100 -0.018 0.000 0.642 171 G HN 0.945 nan 8.290 nan 0.000 0.536 172 C N 2.462 121.746 119.300 -0.026 0.000 2.499 172 C HA 0.698 5.158 4.460 -0.000 0.000 0.386 172 C C 1.270 176.240 174.990 -0.033 0.000 1.293 172 C CA 0.158 59.157 59.018 -0.032 0.000 1.884 172 C CB -0.317 27.406 27.740 -0.029 0.000 2.509 172 C HN 0.547 nan 8.230 nan 0.000 0.566 173 S N 5.559 121.230 115.700 -0.049 0.000 2.580 173 S HA 0.492 4.962 4.470 -0.000 0.000 0.274 173 S C -0.278 174.295 174.600 -0.045 0.000 1.329 173 S CA -0.150 58.015 58.200 -0.058 0.000 1.036 173 S CB 0.469 63.607 63.200 -0.104 0.000 0.919 173 S HN 0.697 nan 8.310 nan 0.000 0.515 174 I N 2.450 123.005 120.570 -0.025 0.000 2.418 174 I HA 0.379 4.548 4.170 -0.000 0.000 0.287 174 I C -0.999 175.125 176.117 0.010 0.000 1.008 174 I CA -0.671 60.630 61.300 0.002 0.000 1.104 174 I CB 1.779 39.802 38.000 0.039 0.000 1.264 174 I HN 0.234 nan 8.210 nan 0.000 0.438 175 V N 7.030 126.943 119.914 -0.003 0.000 2.409 175 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 175 V C -0.537 175.578 176.094 0.033 0.000 1.020 175 V CA -0.607 61.677 62.300 -0.027 0.000 0.848 175 V CB 1.476 33.277 31.823 -0.036 0.000 0.990 175 V HN 0.512 nan 8.190 nan 0.000 0.430 176 F N 4.681 124.656 119.950 0.043 0.000 2.492 176 F HA 0.822 5.349 4.527 -0.000 0.000 0.327 176 F C -0.729 175.114 175.800 0.072 0.000 1.079 176 F CA -1.387 56.620 58.000 0.012 0.000 0.967 176 F CB 0.926 39.909 39.000 -0.027 0.000 1.169 176 F HN 0.204 nan 8.300 nan 0.000 0.472 177 L N 3.161 124.544 121.223 0.267 0.000 2.334 177 L HA 0.443 4.783 4.340 -0.000 0.000 0.277 177 L C -0.953 176.095 176.870 0.298 0.000 1.075 177 L CA -0.669 54.279 54.840 0.180 0.000 0.804 177 L CB 1.215 43.328 42.059 0.089 0.000 1.174 177 L HN 0.803 nan 8.230 nan 0.000 0.438 178 H N 1.513 120.652 119.070 0.116 0.000 2.759 178 H HA 0.364 4.920 4.556 -0.000 0.000 0.354 178 H C -0.882 174.494 175.328 0.080 0.000 1.074 178 H CA -0.580 55.547 56.048 0.132 0.000 1.226 178 H CB 1.071 31.012 29.762 0.299 0.000 1.648 178 H HN 0.405 nan 8.280 nan 0.000 0.529 179 H N 3.672 122.550 119.070 -0.320 0.000 2.846 179 H HA 0.517 5.072 4.556 -0.000 0.000 0.278 179 H C -0.111 174.983 175.328 -0.389 0.000 1.117 179 H CA 0.277 56.182 56.048 -0.239 0.000 1.406 179 H CB 0.278 29.959 29.762 -0.135 0.000 1.445 179 H HN 0.691 nan 8.280 nan 0.000 0.469 202 L N 2.918 124.124 121.223 -0.029 0.000 2.270 202 L HA 0.199 4.539 4.340 -0.000 0.000 0.210 202 L C 2.442 179.331 176.870 0.030 0.000 1.104 202 L CA 2.083 56.920 54.840 -0.004 0.000 0.804 202 L CB -0.398 41.630 42.059 -0.052 0.000 0.937 202 L HN 0.784 nan 8.230 nan 0.000 0.450 203 V N -0.001 119.920 119.914 0.012 0.000 2.332 203 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 203 V C 2.040 178.135 176.094 0.002 0.000 1.055 203 V CA 2.146 64.449 62.300 0.005 0.000 1.038 203 V CB -0.144 31.680 31.823 0.001 0.000 0.651 203 V HN 0.418 nan 8.190 nan 0.000 0.450 204 D N 0.236 120.639 120.400 0.005 0.000 2.123 204 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 204 D C 1.313 177.621 176.300 0.013 0.000 0.976 204 D CA 1.148 55.151 54.000 0.004 0.000 0.831 204 D CB -0.356 40.445 40.800 0.002 0.000 0.974 204 D HN 0.498 nan 8.370 nan 0.000 0.469 205 N N 0.557 119.270 118.700 0.023 0.000 2.378 205 N HA 0.085 4.825 4.740 -0.000 0.000 0.243 205 N C -0.399 175.150 175.510 0.064 0.000 1.137 205 N CA 0.077 53.147 53.050 0.034 0.000 0.862 205 N CB 1.323 39.825 38.487 0.023 0.000 1.116 205 N HN 0.127 nan 8.380 nan 0.000 0.499 206 I N 0.386 120.996 120.570 0.067 0.000 2.548 206 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 206 I C 1.120 177.277 176.117 0.066 0.000 1.103 206 I CA -0.364 60.992 61.300 0.095 0.000 1.049 206 I CB 2.309 40.377 38.000 0.113 0.000 1.232 206 I HN -0.113 nan 8.210 nan 0.000 0.429 207 R N 3.024 123.580 120.500 0.093 0.000 2.236 207 R HA -0.027 4.313 4.340 -0.000 0.000 0.208 207 R C -0.326 176.049 176.300 0.125 0.000 1.036 207 R CA 0.937 57.086 56.100 0.082 0.000 1.001 207 R CB 0.385 30.740 30.300 0.092 0.000 0.896 207 R HN 0.543 nan 8.270 nan 0.000 0.464 208 W N 1.267 122.546 121.300 -0.034 0.000 2.656 208 W HA 0.312 4.972 4.660 -0.000 0.000 0.327 208 W C -1.147 175.320 176.519 -0.087 0.000 1.041 208 W CA -0.558 56.754 57.345 -0.054 0.000 1.229 208 W CB 1.297 30.734 29.460 -0.038 0.000 1.397 208 W HN -0.214 nan 8.180 nan 0.000 0.479 209 Q N 4.348 123.686 119.800 -0.770 0.000 2.284 209 Q HA 0.480 4.819 4.340 -0.000 0.000 0.269 209 Q C -1.020 174.368 176.000 -1.019 0.000 1.026 209 Q CA -0.420 54.964 55.803 -0.698 0.000 0.831 209 Q CB 2.025 30.576 28.738 -0.312 0.000 1.322 209 Q HN 0.546 nan 8.270 nan 0.000 0.419 210 S N 2.022 117.167 115.700 -0.924 0.000 2.715 210 S HA 0.869 5.339 4.470 -0.000 0.000 0.307 210 S C -1.071 173.372 174.600 -0.261 0.000 1.119 210 S CA -0.466 57.282 58.200 -0.753 0.000 0.937 210 S CB 1.379 64.148 63.200 -0.718 0.000 1.150 210 S HN 0.653 nan 8.310 nan 0.000 0.521 211 Y N -1.306 118.858 120.300 -0.226 0.000 2.655 211 Y HA 0.876 5.425 4.550 -0.000 0.000 0.336 211 Y C -1.856 174.083 175.900 0.065 0.000 1.154 211 Y CA -1.580 56.481 58.100 -0.065 0.000 1.055 211 Y CB 0.928 39.322 38.460 -0.109 0.000 1.295 211 Y HN 0.781 nan 8.280 nan 0.000 0.465 212 L N 2.466 123.856 121.223 0.278 0.000 2.455 212 L HA 0.832 5.172 4.340 -0.000 0.000 0.264 212 L C -1.337 175.675 176.870 0.237 0.000 0.968 212 L CA -0.300 54.672 54.840 0.220 0.000 0.827 212 L CB 2.414 44.585 42.059 0.187 0.000 1.317 212 L HN 1.016 nan 8.230 nan 0.000 0.407 213 S N 1.609 117.418 115.700 0.181 0.000 2.572 213 S HA 0.695 5.164 4.470 -0.000 0.000 0.274 213 S C -0.657 174.016 174.600 0.121 0.000 1.150 213 S CA -0.731 57.552 58.200 0.138 0.000 0.944 213 S CB 1.383 64.651 63.200 0.114 0.000 1.071 213 S HN 0.574 nan 8.310 nan 0.000 0.479 214 S N 3.382 119.166 115.700 0.140 0.000 2.573 214 S HA 0.226 4.696 4.470 -0.000 0.000 0.277 214 S C 0.330 175.069 174.600 0.232 0.000 1.346 214 S CA -0.495 57.815 58.200 0.184 0.000 1.034 214 S CB 0.205 63.492 63.200 0.145 0.000 0.879 214 S HN 0.871 nan 8.310 nan 0.000 0.528 215 M N 3.371 123.182 119.600 0.351 0.000 2.217 215 M HA 0.229 4.709 4.480 -0.000 0.000 0.354 215 M C 0.045 176.483 176.300 0.230 0.000 1.225 215 M CA -0.202 55.342 55.300 0.407 0.000 1.137 215 M CB 0.375 33.284 32.600 0.515 0.000 1.576 215 M HN 0.801 nan 8.290 nan 0.000 0.461 216 T N 1.187 115.853 114.554 0.188 0.000 2.937 216 T HA 0.374 4.724 4.350 -0.000 0.000 0.283 216 T C 0.947 175.697 174.700 0.083 0.000 1.012 216 T CA -0.686 61.482 62.100 0.113 0.000 0.997 216 T CB 1.258 70.181 68.868 0.093 0.000 1.136 216 T HN 0.739 nan 8.240 nan 0.000 0.551 217 S N 0.456 116.187 115.700 0.052 0.000 2.400 217 S HA -0.197 4.273 4.470 -0.000 0.000 0.234 217 S C 2.341 176.959 174.600 0.029 0.000 1.049 217 S CA 1.477 59.695 58.200 0.030 0.000 1.039 217 S CB -1.054 62.158 63.200 0.020 0.000 0.856 217 S HN 0.860 nan 8.310 nan 0.000 0.465 218 A N 1.684 124.532 122.820 0.046 0.000 1.835 218 A HA -0.132 4.187 4.320 -0.000 0.000 0.215 218 A C 2.071 179.690 177.584 0.057 0.000 1.199 218 A CA 1.696 53.760 52.037 0.045 0.000 0.615 218 A CB -0.789 18.245 19.000 0.057 0.000 0.838 218 A HN 0.391 nan 8.150 nan 0.000 0.444 219 E N 0.313 120.584 120.200 0.117 0.000 2.118 219 E HA -0.095 4.254 4.350 -0.000 0.000 0.195 219 E C 2.155 178.799 176.600 0.073 0.000 0.992 219 E CA 1.404 57.910 56.400 0.176 0.000 0.804 219 E CB -0.667 29.225 29.700 0.319 0.000 0.741 219 E HN 0.576 nan 8.360 nan 0.000 0.458 220 A N 1.079 123.896 122.820 -0.004 0.000 1.917 220 A HA -0.230 4.089 4.320 -0.000 0.000 0.219 220 A C 1.314 178.855 177.584 -0.072 0.000 1.182 220 A CA 1.502 53.485 52.037 -0.090 0.000 0.633 220 A CB -0.458 18.505 19.000 -0.062 0.000 0.819 220 A HN 0.224 nan 8.150 nan 0.000 0.448 221 E N -0.289 119.884 120.200 -0.044 0.000 2.452 221 E HA 0.187 4.537 4.350 -0.000 0.000 0.293 221 E C -0.128 176.419 176.600 -0.089 0.000 1.535 221 E CA 0.040 56.405 56.400 -0.058 0.000 1.816 221 E CB -0.049 29.627 29.700 -0.040 0.000 1.494 221 E HN 0.736 nan 8.360 nan 0.000 0.464 222 E N -1.475 118.650 120.200 -0.126 0.000 2.560 222 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 222 E C 0.389 176.669 176.600 -0.533 0.000 0.956 222 E CA 0.003 56.230 56.400 -0.290 0.000 1.515 222 E CB 0.330 29.872 29.700 -0.262 0.000 1.930 222 E HN 0.297 nan 8.360 nan 0.000 0.939 223 W N 0.346 121.497 121.300 -0.248 0.000 2.974 223 W HA 0.406 5.066 4.660 -0.000 0.000 0.250 223 W C 1.201 177.567 176.519 -0.255 0.000 1.074 223 W CA 0.461 57.631 57.345 -0.291 0.000 1.410 223 W CB 1.586 30.747 29.460 -0.499 0.000 0.846 223 W HN 0.227 nan 8.180 nan 0.000 0.680 224 G N 0.116 108.883 108.800 -0.055 0.000 1.960 224 G HA2 0.083 4.043 3.960 -0.000 0.000 0.066 224 G HA3 0.083 4.043 3.960 -0.000 0.000 0.066 224 G C 0.077 174.911 174.900 -0.109 0.000 0.709 224 G CA -0.064 44.989 45.100 -0.078 0.000 1.109 224 G HN 0.408 nan 8.290 nan 0.000 0.343 225 V N 1.470 121.290 119.914 -0.157 0.000 3.031 225 V HA 0.228 4.348 4.120 -0.000 0.000 0.234 225 V C -0.015 176.029 176.094 -0.084 0.000 1.899 225 V CA 0.919 63.142 62.300 -0.129 0.000 1.698 225 V CB -0.194 31.466 31.823 -0.272 0.000 0.945 225 V HN 1.144 nan 8.190 nan 0.000 0.531 226 D N 1.144 121.529 120.400 -0.026 0.000 2.392 226 D HA 0.414 5.054 4.640 -0.000 0.000 0.246 226 D C -0.420 175.879 176.300 -0.002 0.000 1.013 226 D CA -0.733 53.258 54.000 -0.014 0.000 0.993 226 D CB 1.400 42.201 40.800 0.002 0.000 1.219 226 D HN 0.709 nan 8.370 nan 0.000 0.538 227 D N -0.285 120.112 120.400 -0.005 0.000 2.319 227 D HA 0.007 4.647 4.640 -0.000 0.000 0.235 227 D C 0.240 176.533 176.300 -0.011 0.000 1.304 227 D CA 0.663 54.659 54.000 -0.006 0.000 0.894 227 D CB 0.085 40.882 40.800 -0.005 0.000 1.183 227 D HN 0.376 nan 8.370 nan 0.000 0.472 228 D N -0.199 120.178 120.400 -0.039 0.000 2.911 228 D HA -0.177 4.463 4.640 -0.000 0.000 0.227 228 D C 0.191 176.442 176.300 -0.082 0.000 1.164 228 D CA 0.624 54.587 54.000 -0.061 0.000 0.782 228 D CB -0.308 40.482 40.800 -0.016 0.000 1.094 228 D HN 0.364 nan 8.370 nan 0.000 0.425 229 Q N -2.124 117.612 119.800 -0.107 0.000 1.617 229 Q HA -0.002 4.338 4.340 -0.000 0.000 0.159 229 Q C 1.817 177.868 176.000 0.084 0.000 0.720 229 Q CA 0.240 56.026 55.803 -0.028 0.000 0.740 229 Q CB 0.186 29.041 28.738 0.195 0.000 1.194 229 Q HN 0.569 nan 8.270 nan 0.000 0.367 230 R N 1.150 121.667 120.500 0.029 0.000 2.189 230 R HA -0.000 4.340 4.340 -0.000 0.000 0.218 230 R C 1.686 178.075 176.300 0.149 0.000 1.074 230 R CA 1.255 57.441 56.100 0.143 0.000 0.991 230 R CB -0.472 29.865 30.300 0.061 0.000 0.883 230 R HN 0.060 nan 8.270 nan 0.000 0.457 231 R N 0.319 120.738 120.500 -0.135 0.000 2.339 231 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 231 R C 0.395 176.630 176.300 -0.109 0.000 1.018 231 R CA 0.809 56.803 56.100 -0.177 0.000 1.036 231 R CB -0.288 29.817 30.300 -0.325 0.000 0.899 231 R HN 0.304 nan 8.270 nan 0.000 0.473 232 F N -0.128 119.902 119.950 0.133 0.000 2.639 232 F HA 0.379 4.905 4.527 -0.000 0.000 0.302 232 F C -0.317 175.196 175.800 -0.478 0.000 1.097 232 F CA -1.052 56.859 58.000 -0.149 0.000 1.294 232 F CB 0.539 39.390 39.000 -0.248 0.000 1.027 232 F HN -0.132 nan 8.300 nan 0.000 0.550 233 F N 0.398 120.530 119.950 0.303 0.000 2.565 233 F HA 0.632 5.159 4.527 -0.000 0.000 0.313 233 F C -0.326 175.698 175.800 0.374 0.000 1.091 233 F CA -1.754 56.456 58.000 0.350 0.000 0.915 233 F CB 2.035 41.216 39.000 0.302 0.000 1.208 233 F HN -0.320 nan 8.300 nan 0.000 0.453 234 V N 0.276 120.512 119.914 0.537 0.000 2.969 234 V HA 0.757 4.876 4.120 -0.000 0.000 0.304 234 V C -1.280 174.804 176.094 -0.015 0.000 1.192 234 V CA -1.250 61.214 62.300 0.273 0.000 0.962 234 V CB 2.075 34.025 31.823 0.213 0.000 1.045 234 V HN 0.850 nan 8.190 nan 0.000 0.428 235 R N 3.116 123.357 120.500 -0.431 0.000 2.589 235 R HA 0.690 5.030 4.340 -0.000 0.000 0.293 235 R C -0.567 175.518 176.300 -0.358 0.000 0.963 235 R CA -0.563 55.039 56.100 -0.830 0.000 0.905 235 R CB 1.940 31.317 30.300 -1.538 0.000 1.144 235 R HN 0.702 nan 8.270 nan 0.000 0.459 236 F N 2.027 121.618 119.950 -0.598 0.000 2.435 236 F HA 0.513 5.040 4.527 -0.000 0.000 0.233 236 F C 0.665 176.010 175.800 -0.758 0.000 1.206 236 F CA 0.969 58.675 58.000 -0.490 0.000 0.972 236 F CB -0.347 38.494 39.000 -0.264 0.000 1.024 236 F HN 0.902 nan 8.300 nan 0.000 0.623 237 G N 0.781 108.890 108.800 -1.152 0.000 2.722 237 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.686 237 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.686 237 G C -1.673 172.483 174.900 -1.239 0.000 1.282 237 G CA -0.475 44.046 45.100 -0.965 0.000 0.817 237 G HN 0.718 nan 8.290 nan 0.000 0.605 238 V N 2.308 121.862 119.914 -0.600 0.000 2.333 238 V HA 0.488 4.608 4.120 -0.000 0.000 0.274 238 V C 1.422 177.349 176.094 -0.278 0.000 1.028 238 V CA 0.760 62.715 62.300 -0.574 0.000 0.851 238 V CB 1.078 32.646 31.823 -0.425 0.000 1.000 238 V HN 1.255 nan 8.190 nan 0.000 0.456 239 S N 4.099 119.673 115.700 -0.210 0.000 2.436 239 S HA 0.069 4.539 4.470 -0.000 0.000 0.228 239 S C 0.711 175.214 174.600 -0.162 0.000 1.014 239 S CA 0.861 59.031 58.200 -0.050 0.000 0.950 239 S CB -0.036 63.196 63.200 0.053 0.000 0.784 239 S HN 0.730 nan 8.310 nan 0.000 0.504 240 K N -0.316 119.911 120.400 -0.290 0.000 2.571 240 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 240 K C -1.348 175.098 176.600 -0.257 0.000 0.956 240 K CA -0.313 55.840 56.287 -0.223 0.000 0.822 240 K CB 1.508 33.907 32.500 -0.169 0.000 1.286 240 K HN 0.171 nan 8.250 nan 0.000 0.439 241 A N 2.456 125.197 122.820 -0.131 0.000 2.535 241 A HA 0.583 4.903 4.320 -0.000 0.000 0.296 241 A C -0.833 176.683 177.584 -0.115 0.000 1.248 241 A CA -0.535 51.484 52.037 -0.030 0.000 0.686 241 A CB 1.300 20.327 19.000 0.045 0.000 1.315 241 A HN 0.783 nan 8.150 nan 0.000 0.460 242 N N -2.474 116.090 118.700 -0.226 0.000 2.209 242 N HA 0.177 4.917 4.740 -0.000 0.000 0.249 242 N C -1.162 174.007 175.510 -0.568 0.000 1.146 242 N CA 0.721 53.444 53.050 -0.545 0.000 0.800 242 N CB 0.551 38.434 38.487 -1.007 0.000 1.521 242 N HN 0.588 nan 8.380 nan 0.000 0.498 243 Y N 0.457 120.852 120.300 0.158 0.000 2.562 243 Y HA 0.670 5.220 4.550 -0.000 0.000 0.343 243 Y C 1.023 177.009 175.900 0.145 0.000 1.025 243 Y CA -0.779 57.432 58.100 0.186 0.000 1.082 243 Y CB 1.512 40.136 38.460 0.274 0.000 1.264 243 Y HN 0.162 nan 8.280 nan 0.000 0.478 244 G N 0.090 109.041 108.800 0.252 0.000 2.663 244 G HA2 0.310 4.270 3.960 -0.000 0.000 0.686 244 G HA3 0.310 4.270 3.960 -0.000 0.000 0.686 244 G C -1.005 173.908 174.900 0.021 0.000 1.288 244 G CA -0.761 44.355 45.100 0.026 0.000 0.836 244 G HN 1.136 nan 8.290 nan 0.000 0.584 245 A N 1.158 123.972 122.820 -0.010 0.000 2.409 245 A HA 0.737 5.057 4.320 -0.000 0.000 0.262 245 A C -1.203 176.398 177.584 0.029 0.000 1.113 245 A CA -0.466 51.580 52.037 0.015 0.000 0.790 245 A CB -0.252 18.755 19.000 0.012 0.000 1.046 245 A HN 0.764 nan 8.150 nan 0.000 0.496 246 P HA 0.002 nan 4.420 nan 0.000 0.264 246 P C -0.767 176.577 177.300 0.073 0.000 1.173 246 P CA 0.591 63.715 63.100 0.041 0.000 0.761 246 P CB 0.108 31.815 31.700 0.012 0.000 0.794 247 F N 2.640 122.550 119.950 -0.067 0.000 2.404 247 F HA 0.555 5.082 4.527 -0.000 0.000 0.354 247 F C 0.060 175.800 175.800 -0.100 0.000 1.122 247 F CA -0.852 57.101 58.000 -0.078 0.000 1.080 247 F CB 0.720 39.663 39.000 -0.095 0.000 1.131 247 F HN 0.335 nan 8.300 nan 0.000 0.471 248 A N 4.912 127.387 122.820 -0.575 0.000 2.409 248 A HA 0.261 4.581 4.320 -0.000 0.000 0.262 248 A C -0.092 177.197 177.584 -0.492 0.000 1.113 248 A CA -0.620 51.170 52.037 -0.411 0.000 0.790 248 A CB -0.091 18.711 19.000 -0.329 0.000 1.046 248 A HN 0.780 nan 8.150 nan 0.000 0.496 249 D N 0.765 121.014 120.400 -0.252 0.000 2.370 249 D HA 0.237 4.877 4.640 -0.000 0.000 0.235 249 D C 0.459 176.558 176.300 -0.336 0.000 1.228 249 D CA 1.037 54.876 54.000 -0.268 0.000 0.884 249 D CB 0.297 40.980 40.800 -0.195 0.000 1.201 249 D HN 0.529 nan 8.370 nan 0.000 0.456 250 R N -0.204 120.044 120.500 -0.420 0.000 2.707 250 R HA 0.390 4.729 4.340 -0.000 0.000 0.272 250 R C -1.213 174.659 176.300 -0.714 0.000 1.011 250 R CA -0.857 54.967 56.100 -0.461 0.000 0.893 250 R CB 1.501 31.556 30.300 -0.408 0.000 1.233 250 R HN 0.394 nan 8.270 nan 0.000 0.464 251 W N 1.970 122.972 121.300 -0.497 0.000 2.573 251 W HA 0.517 5.176 4.660 -0.000 0.000 0.326 251 W C -0.533 175.819 176.519 -0.280 0.000 1.049 251 W CA -0.208 56.916 57.345 -0.368 0.000 1.220 251 W CB 1.113 30.391 29.460 -0.304 0.000 1.373 251 W HN 0.352 nan 8.180 nan 0.000 0.507 252 F N 2.022 122.149 119.950 0.295 0.000 2.561 252 F HA 0.555 5.082 4.527 -0.000 0.000 0.321 252 F C 0.311 176.192 175.800 0.136 0.000 1.065 252 F CA -1.535 56.557 58.000 0.153 0.000 0.934 252 F CB 1.950 40.967 39.000 0.027 0.000 1.215 252 F HN 0.071 nan 8.300 nan 0.000 0.471 253 R N 1.823 122.459 120.500 0.227 0.000 2.532 253 R HA 0.455 4.795 4.340 -0.000 0.000 0.295 253 R C -0.782 175.541 176.300 0.038 0.000 0.968 253 R CA -0.876 55.175 56.100 -0.081 0.000 0.916 253 R CB 1.569 31.831 30.300 -0.063 0.000 1.124 253 R HN 0.753 nan 8.270 nan 0.000 0.463 254 R N 3.751 124.243 120.500 -0.013 0.000 2.205 254 R HA 0.178 4.518 4.340 -0.000 0.000 0.342 254 R C -0.484 175.861 176.300 0.076 0.000 1.058 254 R CA -0.190 55.942 56.100 0.054 0.000 0.904 254 R CB 0.217 30.586 30.300 0.116 0.000 1.089 254 R HN 0.719 nan 8.270 nan 0.000 0.471 255 H N 1.231 120.218 119.070 -0.139 0.000 2.437 255 H HA 0.100 4.656 4.556 -0.000 0.000 0.338 255 H C -0.207 175.072 175.328 -0.083 0.000 1.495 255 H CA -1.137 54.835 56.048 -0.126 0.000 1.453 255 H CB 0.764 30.500 29.762 -0.045 0.000 1.707 255 H HN 0.531 nan 8.280 nan 0.000 0.655 256 D N 0.106 120.563 120.400 0.095 0.000 2.525 256 D HA -0.022 4.618 4.640 -0.000 0.000 0.235 256 D C 1.266 177.619 176.300 0.089 0.000 1.137 256 D CA 1.435 55.474 54.000 0.065 0.000 0.868 256 D CB 0.711 41.552 40.800 0.068 0.000 1.180 256 D HN 0.902 nan 8.370 nan 0.000 0.465 257 G N 1.707 110.554 108.800 0.078 0.000 2.184 257 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 257 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 257 G C 1.073 176.007 174.900 0.056 0.000 0.975 257 G CA 0.499 45.651 45.100 0.087 0.000 0.642 257 G HN 1.306 nan 8.290 nan 0.000 0.536 258 G N -2.259 106.564 108.800 0.039 0.000 2.232 258 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.226 258 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.226 258 G C 0.712 175.576 174.900 -0.061 0.000 0.996 258 G CA 0.508 45.615 45.100 0.012 0.000 0.626 258 G HN 1.709 nan 8.290 nan 0.000 0.509 259 V N 2.127 121.977 119.914 -0.108 0.000 2.726 259 V HA 0.181 4.301 4.120 -0.000 0.000 0.304 259 V C 1.109 176.979 176.094 -0.372 0.000 1.115 259 V CA 0.944 63.075 62.300 -0.281 0.000 1.264 259 V CB 0.687 32.244 31.823 -0.443 0.000 0.867 259 V HN 0.404 nan 8.190 nan 0.000 0.498 260 L N 6.487 127.443 121.223 -0.445 0.000 2.307 260 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 260 L C 0.067 176.556 176.870 -0.634 0.000 1.023 260 L CA -0.442 54.101 54.840 -0.494 0.000 0.810 260 L CB 1.260 43.001 42.059 -0.531 0.000 1.231 260 L HN 0.613 nan 8.230 nan 0.000 0.423 261 K N 2.693 122.780 120.400 -0.521 0.000 2.482 261 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 261 K C -2.129 174.506 176.600 0.058 0.000 0.969 261 K CA -1.727 54.358 56.287 -0.337 0.000 0.842 261 K CB 2.328 34.589 32.500 -0.398 0.000 1.359 261 K HN 0.068 nan 8.250 nan 0.000 0.441 262 P HA -0.329 nan 4.420 nan 0.000 0.209 262 P C -0.135 177.360 177.300 0.324 0.000 1.167 262 P CA 2.047 65.378 63.100 0.385 0.000 0.941 262 P CB 0.036 31.878 31.700 0.237 0.000 0.787 263 A N 0.000 122.966 122.820 0.243 0.000 2.254 263 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 263 A CA 0.000 52.186 52.037 0.248 0.000 0.836 263 A CB 0.000 19.174 19.000 0.290 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486