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 1z88_1_C DATA FIRST_RESID 6 DATA SEQUENCE STLNPGTNVA KLAEQAPVHW VSVAQIENSL TGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTY SPDSDDYLKN PAFWEKMNNG WDEFSIPKEA ARQLIDMHVR DATA SEQUENCE RGDSIYFVTG RSQTKTETVS KTLADNFHIP AANMNPVIFA GDKPEQNTRV DATA SEQUENCE QWLQEKNMRI FYGDSDNDIT AARDCGIRGI RILRAANSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.602 174.600 0.003 0.000 1.055 6 S CA 0.000 58.201 58.200 0.002 0.000 1.107 6 S CB 0.000 63.202 63.200 0.003 0.000 0.593 7 T N 2.315 116.871 114.554 0.003 0.000 3.287 7 T HA 0.457 4.807 4.350 -0.001 0.000 0.253 7 T C 0.899 175.601 174.700 0.003 0.000 0.975 7 T CA 0.000 62.102 62.100 0.003 0.000 0.912 7 T CB -0.879 67.991 68.868 0.004 0.000 1.071 7 T HN 0.252 nan 8.240 nan 0.000 0.578 8 L N 0.489 121.714 121.223 0.002 0.000 2.270 8 L HA 0.280 4.620 4.340 -0.001 0.000 0.210 8 L C 0.634 177.505 176.870 0.002 0.000 1.104 8 L CA 0.574 55.415 54.840 0.002 0.000 0.804 8 L CB 0.151 42.211 42.059 0.002 0.000 0.937 8 L HN 0.246 nan 8.230 nan 0.000 0.450 9 N N 0.046 118.747 118.700 0.002 0.000 2.762 9 N HA 0.194 4.933 4.740 -0.001 0.000 0.252 9 N C -1.749 173.762 175.510 0.002 0.000 1.269 9 N CA -0.569 52.482 53.050 0.001 0.000 0.799 9 N CB 1.229 39.716 38.487 0.001 0.000 1.173 9 N HN 0.056 nan 8.380 nan 0.000 0.516 10 P HA 0.053 nan 4.420 nan 0.000 0.225 10 P C 0.864 178.166 177.300 0.003 0.000 1.156 10 P CA 0.640 63.742 63.100 0.003 0.000 0.787 10 P CB 0.647 32.349 31.700 0.004 0.000 0.802 11 G N -0.522 108.280 108.800 0.002 0.000 2.692 11 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.248 11 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.248 11 G C -0.366 174.535 174.900 0.003 0.000 1.340 11 G CA 0.150 45.251 45.100 0.002 0.000 0.896 11 G HN 0.667 nan 8.290 nan 0.000 0.570 12 T N -1.322 113.233 114.554 0.003 0.000 2.661 12 T HA 0.611 4.960 4.350 -0.001 0.000 0.305 12 T C -1.005 173.697 174.700 0.003 0.000 1.441 12 T CA 0.633 62.735 62.100 0.003 0.000 0.999 12 T CB 1.282 70.152 68.868 0.003 0.000 1.650 12 T HN 2.132 nan 8.240 nan 0.000 0.489 13 N N -0.585 118.118 118.700 0.004 0.000 2.610 13 N HA 0.446 5.186 4.740 -0.001 0.000 0.264 13 N C 0.401 175.914 175.510 0.004 0.000 1.348 13 N CA -0.556 52.496 53.050 0.004 0.000 0.819 13 N CB 1.114 39.604 38.487 0.004 0.000 1.521 13 N HN 0.312 nan 8.380 nan 0.000 0.497 14 V N 0.112 120.028 119.914 0.004 0.000 2.594 14 V HA -0.131 3.989 4.120 -0.001 0.000 0.253 14 V C 2.057 178.154 176.094 0.006 0.000 1.069 14 V CA 2.448 64.751 62.300 0.004 0.000 1.082 14 V CB -1.152 30.673 31.823 0.003 0.000 0.680 14 V HN 0.851 nan 8.190 nan 0.000 0.469 15 A N -0.406 122.418 122.820 0.006 0.000 1.898 15 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 15 A C 2.250 179.840 177.584 0.010 0.000 1.181 15 A CA 1.869 53.911 52.037 0.008 0.000 0.620 15 A CB -0.424 18.580 19.000 0.007 0.000 0.819 15 A HN 0.576 nan 8.150 nan 0.000 0.442 16 K N -0.315 120.090 120.400 0.009 0.000 2.097 16 K HA 0.028 4.348 4.320 -0.001 0.000 0.205 16 K C 1.822 178.430 176.600 0.012 0.000 1.050 16 K CA 1.147 57.441 56.287 0.011 0.000 0.938 16 K CB -0.360 32.146 32.500 0.010 0.000 0.718 16 K HN 0.449 nan 8.250 nan 0.000 0.442 17 L N 0.338 121.567 121.223 0.009 0.000 2.083 17 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 17 L C 2.284 179.159 176.870 0.009 0.000 1.083 17 L CA 1.133 55.977 54.840 0.007 0.000 0.752 17 L CB -0.357 41.704 42.059 0.004 0.000 0.899 17 L HN 0.183 nan 8.230 nan 0.000 0.433 18 A N -1.085 121.742 122.820 0.011 0.000 2.308 18 A HA 0.010 4.330 4.320 -0.001 0.000 0.217 18 A C 0.927 178.523 177.584 0.021 0.000 1.216 18 A CA -0.291 51.754 52.037 0.013 0.000 0.864 18 A CB -0.241 18.765 19.000 0.010 0.000 0.902 18 A HN 0.338 nan 8.150 nan 0.000 0.499 19 E N 1.093 121.306 120.200 0.023 0.000 2.452 19 E HA 0.077 4.427 4.350 -0.001 0.000 0.261 19 E C -0.615 176.012 176.600 0.045 0.000 0.987 19 E CA 0.311 56.729 56.400 0.030 0.000 0.926 19 E CB 0.293 30.009 29.700 0.026 0.000 0.934 19 E HN 0.313 nan 8.360 nan 0.000 0.452 20 Q N 1.542 121.375 119.800 0.055 0.000 2.375 20 Q HA 0.483 4.822 4.340 -0.001 0.000 0.271 20 Q C -1.012 175.041 176.000 0.088 0.000 1.074 20 Q CA -0.780 55.077 55.803 0.089 0.000 0.808 20 Q CB 2.131 30.929 28.738 0.100 0.000 1.327 20 Q HN 0.625 nan 8.270 nan 0.000 0.441 21 A N 3.324 126.214 122.820 0.117 0.000 2.354 21 A HA 0.528 4.847 4.320 -0.001 0.000 0.269 21 A C -1.909 175.713 177.584 0.064 0.000 1.109 21 A CA -1.163 50.919 52.037 0.075 0.000 0.800 21 A CB -0.108 18.935 19.000 0.071 0.000 1.045 21 A HN 0.431 nan 8.150 nan 0.000 0.489 22 P HA 0.250 nan 4.420 nan 0.000 0.256 22 P C -0.918 176.347 177.300 -0.059 0.000 1.688 22 P CA 0.243 63.341 63.100 -0.004 0.000 1.162 22 P CB -0.014 31.679 31.700 -0.012 0.000 1.870 23 V N 2.931 122.784 119.914 -0.102 0.000 2.628 23 V HA 0.211 4.331 4.120 -0.001 0.000 0.306 23 V C 0.379 176.309 176.094 -0.274 0.000 1.045 23 V CA -0.838 61.273 62.300 -0.314 0.000 0.905 23 V CB 1.845 33.242 31.823 -0.710 0.000 0.997 23 V HN 0.485 nan 8.190 nan 0.000 0.436 24 H N 3.809 122.680 119.070 -0.331 0.000 2.914 24 H HA 0.223 4.778 4.556 -0.001 0.000 0.264 24 H C -0.902 174.323 175.328 -0.172 0.000 1.433 24 H CA -0.694 55.254 56.048 -0.168 0.000 1.342 24 H CB 0.175 29.883 29.762 -0.090 0.000 1.582 24 H HN 0.659 nan 8.280 nan 0.000 0.525 25 W N 5.255 126.696 121.300 0.236 0.000 2.218 25 W HA 0.320 4.979 4.660 -0.001 0.000 0.326 25 W C -0.289 176.307 176.519 0.128 0.000 1.276 25 W CA -0.436 56.983 57.345 0.123 0.000 1.210 25 W CB 0.957 30.467 29.460 0.083 0.000 1.143 25 W HN 0.281 nan 8.180 nan 0.000 0.563 26 V N -0.096 120.010 119.914 0.320 0.000 3.159 26 V HA 0.820 4.940 4.120 -0.001 0.000 0.308 26 V C -0.312 175.872 176.094 0.151 0.000 1.190 26 V CA -1.169 61.239 62.300 0.180 0.000 1.037 26 V CB 1.340 33.195 31.823 0.052 0.000 1.060 26 V HN 0.553 nan 8.190 nan 0.000 0.437 27 S N 0.513 116.273 115.700 0.099 0.000 2.689 27 S HA 0.661 5.131 4.470 -0.001 0.000 0.306 27 S C 0.697 175.324 174.600 0.044 0.000 1.104 27 S CA -0.101 58.136 58.200 0.062 0.000 0.973 27 S CB 1.536 64.761 63.200 0.042 0.000 1.121 27 S HN 1.053 nan 8.310 nan 0.000 0.523 28 V N 1.348 121.273 119.914 0.019 0.000 2.343 28 V HA -0.117 4.003 4.120 -0.001 0.000 0.247 28 V C 2.977 179.070 176.094 -0.002 0.000 1.051 28 V CA 2.357 64.658 62.300 0.002 0.000 1.036 28 V CB -1.703 30.107 31.823 -0.023 0.000 0.654 28 V HN 1.002 nan 8.190 nan 0.000 0.451 29 A N -0.621 122.201 122.820 0.003 0.000 1.902 29 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 29 A C 2.193 179.785 177.584 0.013 0.000 1.181 29 A CA 1.929 53.967 52.037 0.003 0.000 0.623 29 A CB -0.454 18.550 19.000 0.007 0.000 0.818 29 A HN 0.637 nan 8.150 nan 0.000 0.443 30 Q N -0.622 119.195 119.800 0.028 0.000 2.119 30 Q HA -0.079 4.260 4.340 -0.001 0.000 0.201 30 Q C 2.030 178.051 176.000 0.035 0.000 0.972 30 Q CA 1.396 57.222 55.803 0.039 0.000 0.847 30 Q CB -0.306 28.469 28.738 0.061 0.000 0.903 30 Q HN 0.740 nan 8.270 nan 0.000 0.433 31 I N 0.815 121.405 120.570 0.034 0.000 2.179 31 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 31 I C 2.548 178.673 176.117 0.014 0.000 1.088 31 I CA 1.287 62.609 61.300 0.037 0.000 1.357 31 I CB -0.272 37.768 38.000 0.066 0.000 1.051 31 I HN 0.296 nan 8.210 nan 0.000 0.409 32 E N 1.268 121.461 120.200 -0.011 0.000 2.058 32 E HA -0.309 4.041 4.350 -0.001 0.000 0.194 32 E C 2.069 178.665 176.600 -0.006 0.000 0.997 32 E CA 1.578 57.960 56.400 -0.031 0.000 0.801 32 E CB -0.208 29.468 29.700 -0.041 0.000 0.746 32 E HN 0.412 nan 8.360 nan 0.000 0.450 33 N N 0.206 118.909 118.700 0.005 0.000 2.223 33 N HA -0.158 4.582 4.740 -0.001 0.000 0.185 33 N C 1.868 177.388 175.510 0.017 0.000 1.016 33 N CA 1.593 54.650 53.050 0.012 0.000 0.863 33 N CB -0.083 38.414 38.487 0.017 0.000 0.983 33 N HN 0.221 nan 8.380 nan 0.000 0.429 34 S N -0.089 115.624 115.700 0.022 0.000 2.515 34 S HA 0.026 4.496 4.470 -0.001 0.000 0.231 34 S C 1.738 176.351 174.600 0.023 0.000 0.987 34 S CA 0.286 58.501 58.200 0.025 0.000 0.936 34 S CB -0.159 63.059 63.200 0.029 0.000 0.766 34 S HN 0.333 nan 8.310 nan 0.000 0.528 35 L N 1.451 122.687 121.223 0.021 0.000 2.693 35 L HA 0.224 4.563 4.340 -0.001 0.000 0.235 35 L C 0.146 177.029 176.870 0.021 0.000 1.127 35 L CA -0.256 54.599 54.840 0.026 0.000 0.914 35 L CB -0.310 41.769 42.059 0.033 0.000 1.193 35 L HN 0.161 nan 8.230 nan 0.000 0.502 36 T N 0.662 115.226 114.554 0.016 0.000 2.908 36 T HA 0.248 4.598 4.350 -0.001 0.000 0.301 36 T C 1.325 176.035 174.700 0.016 0.000 1.019 36 T CA 0.970 63.078 62.100 0.015 0.000 1.152 36 T CB 1.028 69.904 68.868 0.012 0.000 0.966 36 T HN 0.570 nan 8.240 nan 0.000 0.540 37 G N 3.120 111.930 108.800 0.017 0.000 2.225 37 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 37 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 37 G C 0.255 175.166 174.900 0.019 0.000 0.988 37 G CA -0.231 44.880 45.100 0.017 0.000 0.625 37 G HN 0.730 nan 8.290 nan 0.000 0.527 38 R N 1.836 122.350 120.500 0.023 0.000 2.390 38 R HA 0.430 4.769 4.340 -0.001 0.000 0.291 38 R C -1.845 174.474 176.300 0.032 0.000 1.070 38 R CA -1.094 55.022 56.100 0.027 0.000 1.014 38 R CB 0.755 31.074 30.300 0.031 0.000 1.007 38 R HN 0.266 nan 8.270 nan 0.000 0.466 39 P HA 0.105 nan 4.420 nan 0.000 0.272 39 P C -2.455 174.872 177.300 0.045 0.000 1.230 39 P CA -1.208 61.912 63.100 0.034 0.000 0.788 39 P CB -0.135 31.582 31.700 0.028 0.000 0.949 40 P HA 0.005 nan 4.420 nan 0.000 0.264 40 P C -0.180 177.158 177.300 0.063 0.000 1.179 40 P CA 0.817 63.955 63.100 0.064 0.000 0.763 40 P CB 0.239 31.974 31.700 0.058 0.000 0.806 41 M N 0.627 120.272 119.600 0.076 0.000 2.846 41 M HA 0.809 5.289 4.480 -0.001 0.000 0.282 41 M C -1.150 175.199 176.300 0.081 0.000 1.266 41 M CA -1.373 53.968 55.300 0.067 0.000 0.766 41 M CB 1.799 34.430 32.600 0.052 0.000 1.739 41 M HN 0.185 nan 8.290 nan 0.000 0.442 42 A N 1.464 124.333 122.820 0.082 0.000 2.292 42 A HA 0.747 5.067 4.320 -0.001 0.000 0.319 42 A C -0.447 177.171 177.584 0.057 0.000 1.206 42 A CA -0.634 51.487 52.037 0.140 0.000 0.835 42 A CB 0.623 19.721 19.000 0.165 0.000 1.164 42 A HN 1.190 nan 8.150 nan 0.000 0.505 43 V N 0.245 120.186 119.914 0.046 0.000 2.876 43 V HA 0.996 5.115 4.120 -0.001 0.000 0.312 43 V C 0.048 176.139 176.094 -0.006 0.000 1.085 43 V CA -0.011 62.230 62.300 -0.099 0.000 0.945 43 V CB 1.533 33.129 31.823 -0.378 0.000 1.017 43 V HN 1.377 nan 8.190 nan 0.000 0.428 44 G N 2.022 110.805 108.800 -0.028 0.000 2.481 44 G HA2 0.797 4.757 3.960 -0.001 0.000 0.315 44 G HA3 0.797 4.757 3.960 -0.001 0.000 0.315 44 G C -1.825 172.922 174.900 -0.255 0.000 1.231 44 G CA -0.706 44.472 45.100 0.130 0.000 0.968 44 G HN 0.623 nan 8.290 nan 0.000 0.482 45 F N -0.172 119.662 119.950 -0.193 0.000 2.540 45 F HA 0.366 4.893 4.527 -0.001 0.000 0.317 45 F C 0.121 175.867 175.800 -0.090 0.000 1.104 45 F CA -0.842 56.997 58.000 -0.268 0.000 0.913 45 F CB 2.513 41.441 39.000 -0.119 0.000 1.170 45 F HN 0.529 nan 8.300 nan 0.000 0.450 46 D N 1.513 121.883 120.400 -0.051 0.000 2.360 46 D HA 0.307 4.947 4.640 -0.001 0.000 0.242 46 D C 0.675 177.126 176.300 0.252 0.000 1.184 46 D CA 0.182 54.282 54.000 0.166 0.000 0.930 46 D CB 0.876 41.741 40.800 0.108 0.000 1.161 46 D HN 0.464 nan 8.370 nan 0.000 0.447 47 I N -0.246 120.456 120.570 0.220 0.000 2.962 47 I HA 0.025 4.195 4.170 -0.001 0.000 0.246 47 I C 0.230 176.456 176.117 0.182 0.000 1.091 47 I CA -0.100 61.313 61.300 0.188 0.000 1.469 47 I CB -0.112 37.956 38.000 0.114 0.000 1.324 47 I HN 0.325 nan 8.210 nan 0.000 0.461 48 D N 2.933 123.441 120.400 0.179 0.000 2.382 48 D HA -0.022 4.618 4.640 -0.001 0.000 0.259 48 D C -0.161 176.240 176.300 0.168 0.000 1.224 48 D CA 0.788 54.888 54.000 0.167 0.000 0.894 48 D CB 0.793 41.663 40.800 0.116 0.000 1.127 48 D HN 0.235 nan 8.370 nan 0.000 0.487 49 D N 1.160 121.672 120.400 0.186 0.000 3.077 49 D HA -0.152 4.488 4.640 -0.001 0.000 0.212 49 D C 0.934 177.352 176.300 0.196 0.000 1.125 49 D CA 1.303 55.433 54.000 0.216 0.000 0.970 49 D CB -0.844 40.078 40.800 0.204 0.000 1.110 49 D HN 0.404 nan 8.370 nan 0.000 0.419 50 T N -1.505 113.161 114.554 0.187 0.000 3.151 50 T HA 0.123 4.473 4.350 -0.001 0.000 0.239 50 T C 1.887 176.692 174.700 0.174 0.000 0.979 50 T CA 1.171 63.373 62.100 0.170 0.000 1.194 50 T CB 0.514 69.482 68.868 0.167 0.000 0.982 50 T HN 0.128 nan 8.240 nan 0.000 0.428 51 V N -1.308 118.717 119.914 0.185 0.000 3.570 51 V HA 0.548 4.667 4.120 -0.001 0.000 0.257 51 V C 0.192 176.459 176.094 0.289 0.000 1.272 51 V CA -0.024 62.374 62.300 0.163 0.000 1.079 51 V CB -0.136 31.694 31.823 0.012 0.000 0.829 51 V HN 0.205 nan 8.190 nan 0.000 0.454 52 L N 0.491 121.865 121.223 0.252 0.000 2.408 52 L HA 0.543 4.883 4.340 -0.001 0.000 0.268 52 L C -1.158 175.889 176.870 0.295 0.000 0.986 52 L CA -0.707 54.293 54.840 0.266 0.000 0.820 52 L CB 2.569 44.755 42.059 0.211 0.000 1.303 52 L HN 0.182 nan 8.230 nan 0.000 0.411 53 F N 2.211 122.263 119.950 0.170 0.000 2.406 53 F HA 0.188 4.715 4.527 -0.001 0.000 0.358 53 F C 1.101 177.024 175.800 0.205 0.000 1.161 53 F CA -0.559 57.542 58.000 0.169 0.000 1.185 53 F CB 0.713 39.797 39.000 0.141 0.000 1.421 53 F HN 0.481 nan 8.300 nan 0.000 0.576 54 S N 0.737 116.414 115.700 -0.039 0.000 2.577 54 S HA -0.007 4.463 4.470 -0.001 0.000 0.219 54 S C 1.813 176.489 174.600 0.125 0.000 0.962 54 S CA 0.290 58.568 58.200 0.130 0.000 0.921 54 S CB -0.143 63.285 63.200 0.379 0.000 0.789 54 S HN 0.503 nan 8.310 nan 0.000 0.497 55 S N 3.476 118.961 115.700 -0.358 0.000 2.420 55 S HA -0.012 4.457 4.470 -0.001 0.000 0.237 55 S C -0.822 173.816 174.600 0.064 0.000 1.023 55 S CA 1.400 59.492 58.200 -0.180 0.000 0.991 55 S CB -1.174 61.719 63.200 -0.511 0.000 0.792 55 S HN 0.507 nan 8.310 nan 0.000 0.488 56 P HA -0.071 nan 4.420 nan 0.000 0.214 56 P C 1.751 179.102 177.300 0.085 0.000 1.163 56 P CA 1.342 64.491 63.100 0.082 0.000 0.883 56 P CB -0.412 31.347 31.700 0.099 0.000 0.788 57 G N -1.464 107.413 108.800 0.129 0.000 2.418 57 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 57 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 57 G C 1.207 176.252 174.900 0.243 0.000 1.158 57 G CA 0.425 45.600 45.100 0.126 0.000 0.771 57 G HN 0.162 nan 8.290 nan 0.000 0.545 58 F N -0.454 119.681 119.950 0.309 0.000 2.234 58 F HA 0.064 4.591 4.527 -0.001 0.000 0.299 58 F C 2.363 178.171 175.800 0.013 0.000 1.087 58 F CA 0.781 58.950 58.000 0.282 0.000 1.340 58 F CB -0.210 38.960 39.000 0.282 0.000 1.031 58 F HN 0.298 nan 8.300 nan 0.000 0.500 59 W N 1.666 122.990 121.300 0.039 0.000 2.379 59 W HA -0.178 4.482 4.660 -0.000 0.000 0.307 59 W C 2.425 178.809 176.519 -0.224 0.000 1.200 59 W CA 1.531 58.811 57.345 -0.108 0.000 1.297 59 W CB -0.613 28.802 29.460 -0.075 0.000 1.140 59 W HN -0.012 nan 8.180 nan 0.000 0.507 60 R N 0.631 120.968 120.500 -0.272 0.000 2.092 60 R HA -0.092 4.247 4.340 -0.001 0.000 0.231 60 R C 2.551 178.643 176.300 -0.347 0.000 1.119 60 R CA 1.953 57.771 56.100 -0.469 0.000 0.970 60 R CB -0.997 28.912 30.300 -0.650 0.000 0.864 60 R HN 0.231 nan 8.270 nan 0.000 0.440 61 G N 1.127 109.858 108.800 -0.115 0.000 2.446 61 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.217 61 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.217 61 G C 1.387 175.940 174.900 -0.578 0.000 1.168 61 G CA 1.068 46.154 45.100 -0.023 0.000 0.771 61 G HN 0.353 nan 8.290 nan 0.000 0.551 62 K N 0.287 119.969 120.400 -1.197 0.000 2.057 62 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 62 K C 2.377 178.555 176.600 -0.703 0.000 1.050 62 K CA 1.129 56.626 56.287 -1.317 0.000 0.935 62 K CB -0.050 31.679 32.500 -1.285 0.000 0.715 62 K HN 0.022 nan 8.250 nan 0.000 0.439 63 K N 0.062 120.018 120.400 -0.741 0.000 2.283 63 K HA -0.058 4.262 4.320 -0.001 0.000 0.202 63 K C 1.907 178.244 176.600 -0.438 0.000 1.048 63 K CA 1.351 57.267 56.287 -0.619 0.000 0.948 63 K CB -0.059 31.975 32.500 -0.778 0.000 0.742 63 K HN 0.267 nan 8.250 nan 0.000 0.458 64 T N -0.252 114.041 114.554 -0.436 0.000 2.939 64 T HA 0.005 4.355 4.350 -0.001 0.000 0.254 64 T C 1.379 175.737 174.700 -0.571 0.000 1.041 64 T CA 0.892 62.691 62.100 -0.501 0.000 1.142 64 T CB -0.095 68.415 68.868 -0.596 0.000 0.874 64 T HN 0.169 nan 8.240 nan 0.000 0.452 65 Y N 0.737 120.938 120.300 -0.164 0.000 2.498 65 Y HA 0.394 4.944 4.550 -0.000 0.000 0.259 65 Y C 1.056 176.907 175.900 -0.082 0.000 1.086 65 Y CA -0.315 57.730 58.100 -0.092 0.000 1.287 65 Y CB 0.775 39.210 38.460 -0.041 0.000 1.146 65 Y HN -0.022 nan 8.280 nan 0.000 0.523 66 S N 0.569 116.258 115.700 -0.019 0.000 2.593 66 S HA 0.147 4.616 4.470 -0.001 0.000 0.178 66 S C -2.249 172.290 174.600 -0.102 0.000 1.114 66 S CA -0.665 57.534 58.200 -0.002 0.000 1.199 66 S CB 0.605 63.893 63.200 0.148 0.000 1.564 66 S HN 0.044 nan 8.310 nan 0.000 0.407 67 P HA -0.085 nan 4.420 nan 0.000 0.227 67 P C 0.017 177.251 177.300 -0.108 0.000 1.145 67 P CA 1.183 64.170 63.100 -0.189 0.000 0.769 67 P CB 0.134 31.724 31.700 -0.183 0.000 0.769 68 D N -1.191 119.178 120.400 -0.052 0.000 2.500 68 D HA 0.080 4.720 4.640 -0.001 0.000 0.217 68 D C 1.012 177.324 176.300 0.020 0.000 1.159 68 D CA 0.407 54.398 54.000 -0.014 0.000 0.828 68 D CB 1.050 41.845 40.800 -0.008 0.000 1.039 68 D HN 0.300 nan 8.370 nan 0.000 0.512 69 S N -0.760 114.966 115.700 0.042 0.000 2.800 69 S HA 0.283 4.753 4.470 -0.001 0.000 0.293 69 S C -0.737 173.966 174.600 0.171 0.000 1.209 69 S CA -0.672 57.578 58.200 0.084 0.000 0.884 69 S CB 1.772 65.012 63.200 0.067 0.000 1.244 69 S HN -0.260 nan 8.310 nan 0.000 0.540 70 D N 0.454 120.943 120.400 0.148 0.000 2.424 70 D HA 0.229 4.869 4.640 -0.001 0.000 0.220 70 D C 0.163 176.435 176.300 -0.046 0.000 1.150 70 D CA -0.026 54.046 54.000 0.120 0.000 0.831 70 D CB -0.019 40.797 40.800 0.028 0.000 0.981 70 D HN 0.436 nan 8.370 nan 0.000 0.500 71 D N 0.612 121.048 120.400 0.061 0.000 2.221 71 D HA -0.181 4.459 4.640 -0.001 0.000 0.204 71 D C 1.951 178.240 176.300 -0.019 0.000 0.982 71 D CA 0.800 54.814 54.000 0.024 0.000 0.857 71 D CB -0.016 40.819 40.800 0.059 0.000 0.934 71 D HN 0.489 nan 8.370 nan 0.000 0.475 72 Y N 0.425 120.657 120.300 -0.114 0.000 2.384 72 Y HA -0.099 4.450 4.550 -0.001 0.000 0.289 72 Y C 2.012 177.716 175.900 -0.326 0.000 1.152 72 Y CA 0.522 58.465 58.100 -0.262 0.000 1.258 72 Y CB -1.065 37.146 38.460 -0.414 0.000 0.979 72 Y HN -0.072 nan 8.280 nan 0.000 0.549 73 L N 0.302 121.048 121.223 -0.796 0.000 2.456 73 L HA -0.071 4.268 4.340 -0.001 0.000 0.224 73 L C 1.829 178.831 176.870 0.220 0.000 1.148 73 L CA 1.291 55.916 54.840 -0.358 0.000 0.825 73 L CB -0.334 41.548 42.059 -0.295 0.000 0.937 73 L HN 0.251 nan 8.230 nan 0.000 0.450 74 K N -1.025 119.428 120.400 0.088 0.000 2.358 74 K HA 0.078 4.398 4.320 -0.001 0.000 0.200 74 K C 0.496 177.186 176.600 0.150 0.000 1.030 74 K CA -0.218 56.171 56.287 0.170 0.000 1.097 74 K CB 0.271 32.820 32.500 0.082 0.000 0.862 74 K HN 0.053 nan 8.250 nan 0.000 0.534 75 N N 2.379 121.118 118.700 0.065 0.000 2.402 75 N HA 0.070 4.810 4.740 -0.001 0.000 0.252 75 N C -2.221 173.292 175.510 0.004 0.000 1.118 75 N CA -1.792 51.248 53.050 -0.018 0.000 0.945 75 N CB 1.390 39.775 38.487 -0.169 0.000 1.147 75 N HN -0.156 nan 8.380 nan 0.000 0.495 76 P HA -0.114 nan 4.420 nan 0.000 0.218 76 P C 0.775 178.041 177.300 -0.057 0.000 1.146 76 P CA 1.079 64.223 63.100 0.074 0.000 0.813 76 P CB 0.306 32.026 31.700 0.033 0.000 0.778 77 A N -1.204 121.523 122.820 -0.155 0.000 1.930 77 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 77 A C 2.024 179.361 177.584 -0.412 0.000 1.175 77 A CA 1.183 53.087 52.037 -0.222 0.000 0.627 77 A CB -1.693 17.218 19.000 -0.148 0.000 0.815 77 A HN 0.167 nan 8.150 nan 0.000 0.443 78 F N -0.573 118.885 119.950 -0.820 0.000 2.075 78 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 78 F C 1.940 177.347 175.800 -0.655 0.000 1.113 78 F CA 1.362 58.823 58.000 -0.898 0.000 1.218 78 F CB -0.874 37.555 39.000 -0.953 0.000 0.984 78 F HN 0.378 nan 8.300 nan 0.000 0.472 79 W N 0.984 121.889 121.300 -0.658 0.000 2.364 79 W HA -0.148 4.512 4.660 0.000 0.000 0.281 79 W C 2.371 178.568 176.519 -0.537 0.000 1.219 79 W CA 0.823 57.764 57.345 -0.673 0.000 1.220 79 W CB -0.300 28.960 29.460 -0.334 0.000 1.127 79 W HN 0.005 nan 8.180 nan 0.000 0.556 80 E N 0.632 120.681 120.200 -0.251 0.000 2.072 80 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 80 E C 2.004 178.380 176.600 -0.374 0.000 0.985 80 E CA 1.144 57.400 56.400 -0.241 0.000 0.801 80 E CB -0.314 29.273 29.700 -0.188 0.000 0.750 80 E HN 0.276 nan 8.360 nan 0.000 0.452 81 K N 0.210 120.237 120.400 -0.621 0.000 2.031 81 K HA -0.037 4.282 4.320 -0.001 0.000 0.205 81 K C 2.148 178.155 176.600 -0.988 0.000 1.049 81 K CA 0.608 56.296 56.287 -0.998 0.000 0.939 81 K CB -0.428 31.063 32.500 -1.682 0.000 0.717 81 K HN 0.086 nan 8.250 nan 0.000 0.438 82 M N 2.180 121.226 119.600 -0.924 0.000 2.108 82 M HA -0.112 4.368 4.480 -0.001 0.000 0.261 82 M C 0.980 177.178 176.300 -0.170 0.000 1.066 82 M CA 1.660 56.648 55.300 -0.519 0.000 1.107 82 M CB -0.324 31.677 32.600 -0.999 0.000 1.356 82 M HN 0.019 nan 8.290 nan 0.000 0.406 83 N N -0.071 118.547 118.700 -0.135 0.000 2.398 83 N HA 0.056 4.795 4.740 -0.001 0.000 0.188 83 N C 0.038 175.534 175.510 -0.023 0.000 1.122 83 N CA 0.395 53.451 53.050 0.010 0.000 0.866 83 N CB -0.163 38.356 38.487 0.054 0.000 0.970 83 N HN 0.471 nan 8.380 nan 0.000 0.462 84 N N -0.722 117.922 118.700 -0.092 0.000 2.299 84 N HA 0.219 4.958 4.740 -0.001 0.000 0.246 84 N C 0.671 176.165 175.510 -0.027 0.000 1.254 84 N CA 0.173 53.184 53.050 -0.065 0.000 0.879 84 N CB 1.791 40.218 38.487 -0.100 0.000 1.214 84 N HN 0.271 nan 8.380 nan 0.000 0.510 85 G N -0.616 108.205 108.800 0.035 0.000 3.724 85 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.212 85 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.212 85 G C 0.375 175.488 174.900 0.356 0.000 0.928 85 G CA -0.372 44.814 45.100 0.142 0.000 0.879 85 G HN 0.154 nan 8.290 nan 0.000 0.424 86 W N 2.610 123.979 121.300 0.115 0.000 2.525 86 W HA 0.238 4.897 4.660 -0.001 0.000 0.259 86 W C 1.255 177.916 176.519 0.236 0.000 1.253 86 W CA 0.715 58.194 57.345 0.224 0.000 1.262 86 W CB -0.120 29.398 29.460 0.097 0.000 1.122 86 W HN 0.179 nan 8.180 nan 0.000 0.607 87 D N -0.061 120.535 120.400 0.328 0.000 2.363 87 D HA -0.091 4.548 4.640 -0.001 0.000 0.226 87 D C 1.548 177.925 176.300 0.130 0.000 1.020 87 D CA 0.660 54.791 54.000 0.219 0.000 0.892 87 D CB 0.050 40.937 40.800 0.146 0.000 0.900 87 D HN 0.194 nan 8.370 nan 0.000 0.531 88 E N -0.509 119.745 120.200 0.090 0.000 2.427 88 E HA -0.047 4.302 4.350 -0.001 0.000 0.196 88 E C 0.968 177.409 176.600 -0.264 0.000 1.028 88 E CA 0.259 56.583 56.400 -0.127 0.000 0.864 88 E CB 0.028 29.588 29.700 -0.233 0.000 0.813 88 E HN 0.387 nan 8.360 nan 0.000 0.514 89 F N 0.045 120.036 119.950 0.067 0.000 2.695 89 F HA 0.158 4.685 4.527 0.000 0.000 0.303 89 F C 0.961 176.815 175.800 0.090 0.000 1.091 89 F CA -0.098 57.933 58.000 0.052 0.000 1.300 89 F CB 0.514 39.516 39.000 0.004 0.000 1.071 89 F HN -0.326 nan 8.300 nan 0.000 0.578 90 S N 1.366 117.209 115.700 0.237 0.000 2.548 90 S HA 0.393 4.863 4.470 -0.001 0.000 0.277 90 S C 0.048 174.760 174.600 0.186 0.000 1.315 90 S CA -0.300 58.033 58.200 0.221 0.000 1.050 90 S CB 0.465 63.782 63.200 0.195 0.000 0.918 90 S HN 0.014 nan 8.310 nan 0.000 0.497 91 I N 6.120 126.852 120.570 0.271 0.000 2.315 91 I HA 0.282 4.451 4.170 -0.001 0.000 0.291 91 I C -1.951 174.283 176.117 0.195 0.000 1.006 91 I CA -2.387 59.038 61.300 0.208 0.000 1.265 91 I CB 1.222 39.362 38.000 0.232 0.000 1.387 91 I HN 0.349 nan 8.210 nan 0.000 0.475 92 P HA 0.115 nan 4.420 nan 0.000 0.271 92 P C -1.050 176.365 177.300 0.193 0.000 1.216 92 P CA -0.369 62.794 63.100 0.105 0.000 0.776 92 P CB 0.757 32.321 31.700 -0.227 0.000 0.881 93 K N 2.335 122.909 120.400 0.290 0.000 2.205 93 K HA 0.111 4.430 4.320 -0.001 0.000 0.279 93 K C 1.422 178.146 176.600 0.206 0.000 1.027 93 K CA -0.521 55.898 56.287 0.220 0.000 0.932 93 K CB 0.851 33.463 32.500 0.186 0.000 1.032 93 K HN 0.359 nan 8.250 nan 0.000 0.466 94 E N 1.738 122.023 120.200 0.141 0.000 2.110 94 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 94 E C 1.852 178.471 176.600 0.031 0.000 0.988 94 E CA 1.329 57.793 56.400 0.106 0.000 0.804 94 E CB -0.233 29.538 29.700 0.118 0.000 0.745 94 E HN 0.758 nan 8.360 nan 0.000 0.458 95 A N 1.636 124.424 122.820 -0.054 0.000 1.908 95 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 95 A C 2.453 180.014 177.584 -0.039 0.000 1.181 95 A CA 2.306 54.297 52.037 -0.076 0.000 0.627 95 A CB -0.661 18.278 19.000 -0.102 0.000 0.818 95 A HN 0.280 nan 8.150 nan 0.000 0.445 96 A N -0.495 122.319 122.820 -0.009 0.000 1.902 96 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 96 A C 2.254 179.734 177.584 -0.173 0.000 1.181 96 A CA 1.779 53.749 52.037 -0.112 0.000 0.623 96 A CB -0.543 18.378 19.000 -0.130 0.000 0.818 96 A HN 0.556 nan 8.150 nan 0.000 0.443 97 R N -0.449 120.094 120.500 0.072 0.000 2.096 97 R HA -0.224 4.115 4.340 -0.001 0.000 0.240 97 R C 2.408 178.740 176.300 0.053 0.000 1.139 97 R CA 2.104 58.317 56.100 0.187 0.000 0.952 97 R CB -0.324 30.150 30.300 0.290 0.000 0.854 97 R HN 0.723 nan 8.270 nan 0.000 0.436 98 Q N 0.056 119.869 119.800 0.021 0.000 2.084 98 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 98 Q C 2.309 178.291 176.000 -0.030 0.000 0.978 98 Q CA 1.539 57.339 55.803 -0.004 0.000 0.844 98 Q CB -0.075 28.654 28.738 -0.016 0.000 0.898 98 Q HN 0.383 nan 8.270 nan 0.000 0.426 99 L N 0.218 121.409 121.223 -0.052 0.000 2.017 99 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 99 L C 2.308 179.223 176.870 0.075 0.000 1.073 99 L CA 1.054 55.874 54.840 -0.032 0.000 0.745 99 L CB -0.336 41.671 42.059 -0.087 0.000 0.894 99 L HN 0.267 nan 8.230 nan 0.000 0.432 100 I N -0.344 120.198 120.570 -0.046 0.000 2.226 100 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 100 I C 2.070 178.208 176.117 0.036 0.000 1.100 100 I CA 1.156 62.417 61.300 -0.065 0.000 1.374 100 I CB -0.406 37.392 38.000 -0.338 0.000 1.057 100 I HN 0.255 nan 8.210 nan 0.000 0.413 101 D N 0.549 120.964 120.400 0.026 0.000 2.123 101 D HA -0.224 4.415 4.640 -0.001 0.000 0.196 101 D C 2.097 178.409 176.300 0.020 0.000 0.992 101 D CA 1.166 55.188 54.000 0.038 0.000 0.833 101 D CB -0.275 40.544 40.800 0.032 0.000 0.954 101 D HN 0.200 nan 8.370 nan 0.000 0.455 102 M N 0.279 119.867 119.600 -0.020 0.000 2.065 102 M HA -0.192 4.287 4.480 -0.001 0.000 0.259 102 M C 1.873 178.119 176.300 -0.089 0.000 1.069 102 M CA 1.695 56.943 55.300 -0.086 0.000 1.110 102 M CB -0.510 31.987 32.600 -0.171 0.000 1.328 102 M HN 0.146 nan 8.290 nan 0.000 0.405 103 H N -0.665 118.441 119.070 0.060 0.000 2.423 103 H HA -0.052 4.504 4.556 -0.001 0.000 0.297 103 H C 2.297 177.656 175.328 0.052 0.000 1.075 103 H CA 1.637 57.730 56.048 0.077 0.000 1.342 103 H CB -0.459 29.382 29.762 0.132 0.000 1.395 103 H HN 0.281 nan 8.280 nan 0.000 0.530 104 V N 1.018 121.018 119.914 0.144 0.000 2.295 104 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 104 V C 2.633 178.767 176.094 0.066 0.000 1.049 104 V CA 1.455 63.810 62.300 0.092 0.000 1.024 104 V CB -0.360 31.507 31.823 0.074 0.000 0.648 104 V HN 0.316 nan 8.190 nan 0.000 0.447 105 R N -0.204 120.324 120.500 0.047 0.000 2.091 105 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 105 R C 2.448 178.769 176.300 0.035 0.000 1.136 105 R CA 1.546 57.664 56.100 0.030 0.000 0.959 105 R CB -0.296 30.011 30.300 0.012 0.000 0.856 105 R HN 0.464 nan 8.270 nan 0.000 0.437 106 R N -0.821 119.705 120.500 0.044 0.000 2.280 106 R HA -0.018 4.322 4.340 -0.001 0.000 0.207 106 R C 1.094 177.434 176.300 0.066 0.000 1.043 106 R CA 0.676 56.808 56.100 0.053 0.000 1.006 106 R CB 0.178 30.521 30.300 0.071 0.000 0.885 106 R HN 0.462 nan 8.270 nan 0.000 0.467 107 G N 1.469 110.311 108.800 0.070 0.000 2.136 107 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.242 107 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.242 107 G C -0.385 174.558 174.900 0.073 0.000 0.989 107 G CA 0.078 45.215 45.100 0.062 0.000 0.682 107 G HN 0.270 nan 8.290 nan 0.000 0.522 108 D N 0.068 120.532 120.400 0.107 0.000 2.360 108 D HA 0.424 5.064 4.640 -0.001 0.000 0.242 108 D C 0.539 176.873 176.300 0.058 0.000 1.184 108 D CA 0.634 54.698 54.000 0.106 0.000 0.930 108 D CB 1.305 42.208 40.800 0.172 0.000 1.161 108 D HN 0.157 nan 8.370 nan 0.000 0.447 109 S N 0.506 116.233 115.700 0.045 0.000 2.422 109 S HA 0.414 4.884 4.470 -0.001 0.000 0.298 109 S C -0.202 174.350 174.600 -0.080 0.000 1.118 109 S CA -0.753 57.431 58.200 -0.027 0.000 1.083 109 S CB -0.099 63.128 63.200 0.044 0.000 0.971 109 S HN 0.230 nan 8.310 nan 0.000 0.478 110 I N 5.505 125.951 120.570 -0.206 0.000 2.331 110 I HA 0.361 4.531 4.170 -0.001 0.000 0.292 110 I C -0.959 174.869 176.117 -0.481 0.000 0.998 110 I CA -0.634 60.519 61.300 -0.245 0.000 1.267 110 I CB 0.867 38.725 38.000 -0.238 0.000 1.386 110 I HN 0.599 nan 8.210 nan 0.000 0.476 111 Y N 5.263 125.419 120.300 -0.239 0.000 2.485 111 Y HA 0.546 5.096 4.550 -0.001 0.000 0.345 111 Y C -0.673 175.020 175.900 -0.345 0.000 0.998 111 Y CA -0.686 57.301 58.100 -0.188 0.000 1.059 111 Y CB 1.837 40.272 38.460 -0.042 0.000 1.234 111 Y HN 0.280 nan 8.280 nan 0.000 0.461 112 F N 1.794 121.865 119.950 0.201 0.000 2.477 112 F HA 0.604 5.131 4.527 -0.000 0.000 0.335 112 F C -0.699 175.127 175.800 0.043 0.000 1.130 112 F CA -1.080 56.998 58.000 0.130 0.000 0.948 112 F CB 1.414 40.421 39.000 0.013 0.000 1.154 112 F HN 0.041 nan 8.300 nan 0.000 0.439 113 V N 2.472 122.551 119.914 0.276 0.000 2.417 113 V HA 0.659 4.779 4.120 -0.001 0.000 0.291 113 V C -0.158 175.997 176.094 0.101 0.000 1.024 113 V CA -0.466 61.898 62.300 0.108 0.000 0.861 113 V CB 1.867 33.787 31.823 0.161 0.000 0.985 113 V HN 0.795 nan 8.190 nan 0.000 0.436 114 T N 2.532 117.032 114.554 -0.090 0.000 2.906 114 T HA 0.586 4.935 4.350 -0.001 0.000 0.295 114 T C 0.844 175.515 174.700 -0.049 0.000 1.061 114 T CA 0.285 62.346 62.100 -0.065 0.000 1.000 114 T CB 1.801 70.552 68.868 -0.195 0.000 1.103 114 T HN 0.828 nan 8.240 nan 0.000 0.486 115 G N 2.243 111.061 108.800 0.030 0.000 3.141 115 G HA2 0.163 4.122 3.960 -0.001 0.000 0.218 115 G HA3 0.163 4.122 3.960 -0.001 0.000 0.218 115 G C 0.551 175.437 174.900 -0.023 0.000 1.170 115 G CA -0.250 44.868 45.100 0.030 0.000 0.769 115 G HN 0.624 nan 8.290 nan 0.000 0.546 116 R N 0.851 121.329 120.500 -0.037 0.000 2.679 116 R HA 0.246 4.586 4.340 -0.001 0.000 0.268 116 R C 0.173 176.199 176.300 -0.457 0.000 1.044 116 R CA -0.101 55.837 56.100 -0.270 0.000 1.105 116 R CB 0.533 30.846 30.300 0.020 0.000 0.989 116 R HN 0.106 nan 8.270 nan 0.000 0.447 117 S N 1.777 116.702 115.700 -1.292 0.000 2.562 117 S HA -0.031 4.439 4.470 -0.001 0.000 0.281 117 S C 0.194 174.448 174.600 -0.577 0.000 1.333 117 S CA -0.334 57.312 58.200 -0.922 0.000 1.052 117 S CB 0.905 63.278 63.200 -1.379 0.000 0.884 117 S HN 0.429 nan 8.310 nan 0.000 0.506 118 Q N 1.088 120.636 119.800 -0.419 0.000 2.354 118 Q HA 0.378 4.718 4.340 -0.001 0.000 0.244 118 Q C -0.186 175.525 176.000 -0.482 0.000 0.969 118 Q CA -0.232 55.192 55.803 -0.631 0.000 0.885 118 Q CB 0.604 29.073 28.738 -0.448 0.000 1.241 118 Q HN 0.806 nan 8.270 nan 0.000 0.461 119 T N -1.334 112.901 114.554 -0.532 0.000 2.896 119 T HA 0.292 4.642 4.350 -0.001 0.000 0.297 119 T C 0.523 175.057 174.700 -0.277 0.000 1.108 119 T CA -0.765 61.152 62.100 -0.306 0.000 1.004 119 T CB 1.298 70.029 68.868 -0.229 0.000 1.159 119 T HN 0.762 nan 8.240 nan 0.000 0.499 120 K N 0.514 120.808 120.400 -0.177 0.000 2.152 120 K HA -0.026 4.293 4.320 -0.001 0.000 0.206 120 K C 0.808 177.329 176.600 -0.130 0.000 1.048 120 K CA 1.420 57.625 56.287 -0.137 0.000 0.933 120 K CB -0.625 31.819 32.500 -0.093 0.000 0.721 120 K HN 0.809 nan 8.250 nan 0.000 0.447 121 T N -0.803 113.672 114.554 -0.131 0.000 2.906 121 T HA 0.514 4.863 4.350 -0.001 0.000 0.295 121 T C -1.386 173.250 174.700 -0.107 0.000 1.075 121 T CA -1.028 61.012 62.100 -0.100 0.000 1.005 121 T CB 2.317 71.144 68.868 -0.068 0.000 1.136 121 T HN 0.344 nan 8.240 nan 0.000 0.498 122 E N -0.756 119.411 120.200 -0.056 0.000 2.363 122 E HA 0.514 4.864 4.350 -0.001 0.000 0.281 122 E C -0.095 176.519 176.600 0.024 0.000 0.953 122 E CA -0.888 55.509 56.400 -0.004 0.000 0.778 122 E CB 1.140 30.879 29.700 0.065 0.000 1.220 122 E HN 0.678 nan 8.360 nan 0.000 0.431 123 T N -1.326 113.244 114.554 0.028 0.000 3.129 123 T HA 0.178 4.527 4.350 -0.001 0.000 0.267 123 T C 1.140 175.853 174.700 0.021 0.000 1.018 123 T CA 0.287 62.398 62.100 0.017 0.000 0.903 123 T CB -0.104 68.767 68.868 0.004 0.000 1.067 123 T HN 0.223 nan 8.240 nan 0.000 0.549 124 V N 1.994 121.938 119.914 0.050 0.000 2.295 124 V HA -0.182 3.938 4.120 -0.001 0.000 0.246 124 V C 2.896 178.967 176.094 -0.037 0.000 1.049 124 V CA 2.260 64.575 62.300 0.025 0.000 1.024 124 V CB -1.055 30.808 31.823 0.067 0.000 0.648 124 V HN 0.541 nan 8.190 nan 0.000 0.447 125 S N -0.081 115.612 115.700 -0.012 0.000 2.374 125 S HA -0.301 4.169 4.470 -0.001 0.000 0.227 125 S C 2.020 176.592 174.600 -0.047 0.000 1.037 125 S CA 2.124 60.302 58.200 -0.037 0.000 1.024 125 S CB -0.380 62.833 63.200 0.022 0.000 0.861 125 S HN 0.562 nan 8.310 nan 0.000 0.456 126 K N 1.441 121.824 120.400 -0.029 0.000 2.025 126 K HA -0.033 4.287 4.320 -0.001 0.000 0.207 126 K C 2.062 178.623 176.600 -0.066 0.000 1.049 126 K CA 1.880 58.144 56.287 -0.038 0.000 0.933 126 K CB -1.048 31.437 32.500 -0.026 0.000 0.714 126 K HN 0.257 nan 8.250 nan 0.000 0.438 127 T N 1.467 115.980 114.554 -0.068 0.000 2.746 127 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 127 T C 1.702 176.323 174.700 -0.132 0.000 1.039 127 T CA 1.513 63.557 62.100 -0.094 0.000 1.142 127 T CB -0.196 68.635 68.868 -0.062 0.000 0.866 127 T HN 0.114 nan 8.240 nan 0.000 0.444 128 L N 0.715 121.862 121.223 -0.127 0.000 1.994 128 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 128 L C 3.101 179.968 176.870 -0.005 0.000 1.071 128 L CA 1.362 56.138 54.840 -0.106 0.000 0.745 128 L CB -0.747 41.071 42.059 -0.401 0.000 0.892 128 L HN 0.237 nan 8.230 nan 0.000 0.431 129 A N -0.234 122.563 122.820 -0.039 0.000 1.933 129 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 129 A C 1.891 179.423 177.584 -0.087 0.000 1.175 129 A CA 2.031 54.066 52.037 -0.004 0.000 0.628 129 A CB -0.463 18.534 19.000 -0.005 0.000 0.814 129 A HN 0.382 nan 8.150 nan 0.000 0.444 130 D N -0.062 120.244 120.400 -0.158 0.000 2.103 130 D HA -0.092 4.548 4.640 -0.001 0.000 0.199 130 D C 1.668 177.674 176.300 -0.490 0.000 0.978 130 D CA 0.972 54.810 54.000 -0.270 0.000 0.829 130 D CB -0.437 40.245 40.800 -0.196 0.000 0.981 130 D HN 0.320 nan 8.370 nan 0.000 0.464 131 N N 0.048 118.488 118.700 -0.433 0.000 2.166 131 N HA -0.107 4.633 4.740 -0.001 0.000 0.186 131 N C 1.183 176.302 175.510 -0.651 0.000 1.019 131 N CA 0.699 53.394 53.050 -0.592 0.000 0.856 131 N CB -0.196 37.857 38.487 -0.722 0.000 0.993 131 N HN 0.193 nan 8.380 nan 0.000 0.426 132 F N -0.318 119.539 119.950 -0.154 0.000 2.695 132 F HA 0.185 4.711 4.527 -0.001 0.000 0.303 132 F C 0.070 175.971 175.800 0.168 0.000 1.091 132 F CA -0.411 57.617 58.000 0.046 0.000 1.300 132 F CB -0.619 38.380 39.000 -0.002 0.000 1.071 132 F HN -0.000 nan 8.300 nan 0.000 0.578 133 H N -0.384 118.744 119.070 0.097 0.000 2.604 133 H HA -0.186 4.370 4.556 -0.001 0.000 0.321 133 H C -0.179 175.199 175.328 0.083 0.000 1.132 133 H CA 0.082 56.168 56.048 0.065 0.000 1.129 133 H CB -2.325 27.464 29.762 0.044 0.000 1.526 133 H HN 0.240 nan 8.280 nan 0.000 0.415 134 I N 2.759 123.420 120.570 0.151 0.000 2.337 134 I HA 0.177 4.347 4.170 -0.001 0.000 0.291 134 I C -1.405 174.761 176.117 0.081 0.000 1.046 134 I CA -1.872 59.501 61.300 0.122 0.000 1.324 134 I CB 0.801 38.878 38.000 0.128 0.000 1.409 134 I HN 0.096 nan 8.210 nan 0.000 0.494 135 P HA 0.025 nan 4.420 nan 0.000 0.269 135 P C 0.517 177.837 177.300 0.034 0.000 1.215 135 P CA -0.216 62.914 63.100 0.050 0.000 0.780 135 P CB 1.060 32.788 31.700 0.046 0.000 0.898 136 A N 2.946 125.782 122.820 0.025 0.000 1.986 136 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 136 A C 2.264 179.853 177.584 0.008 0.000 1.171 136 A CA 2.262 54.308 52.037 0.016 0.000 0.640 136 A CB -1.510 17.499 19.000 0.015 0.000 0.811 136 A HN 0.627 nan 8.150 nan 0.000 0.451 137 A N 0.227 123.054 122.820 0.012 0.000 1.940 137 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 137 A C 1.691 179.271 177.584 -0.006 0.000 1.176 137 A CA 1.955 53.996 52.037 0.008 0.000 0.631 137 A CB -0.569 18.441 19.000 0.016 0.000 0.814 137 A HN 0.664 nan 8.150 nan 0.000 0.446 138 N N -2.087 116.610 118.700 -0.006 0.000 2.254 138 N HA 0.224 4.964 4.740 -0.001 0.000 0.190 138 N C 0.261 175.727 175.510 -0.073 0.000 1.107 138 N CA 0.013 53.046 53.050 -0.029 0.000 0.869 138 N CB 0.070 38.560 38.487 0.005 0.000 0.983 138 N HN 0.465 nan 8.380 nan 0.000 0.487 139 M N 1.055 120.630 119.600 -0.040 0.000 2.250 139 M HA 0.268 4.747 4.480 -0.001 0.000 0.344 139 M C -1.127 175.118 176.300 -0.091 0.000 1.150 139 M CA -0.052 55.231 55.300 -0.029 0.000 1.147 139 M CB 0.527 33.142 32.600 0.026 0.000 1.498 139 M HN 0.008 nan 8.290 nan 0.000 0.461 140 N N 3.719 122.363 118.700 -0.093 0.000 2.264 140 N HA 0.500 5.240 4.740 -0.001 0.000 0.288 140 N C -2.852 172.673 175.510 0.024 0.000 1.094 140 N CA -1.142 51.836 53.050 -0.120 0.000 0.817 140 N CB 1.847 40.069 38.487 -0.441 0.000 1.604 140 N HN 0.401 nan 8.380 nan 0.000 0.473 141 P HA 0.045 nan 4.420 nan 0.000 0.268 141 P C -0.013 177.338 177.300 0.084 0.000 1.205 141 P CA -0.216 62.926 63.100 0.070 0.000 0.771 141 P CB 0.657 32.396 31.700 0.065 0.000 0.858 142 V N 4.153 124.112 119.914 0.075 0.000 2.814 142 V HA -0.078 4.042 4.120 -0.001 0.000 0.307 142 V C 0.797 176.832 176.094 -0.099 0.000 1.089 142 V CA 0.796 63.085 62.300 -0.018 0.000 1.212 142 V CB -0.292 31.428 31.823 -0.172 0.000 0.912 142 V HN 0.351 nan 8.190 nan 0.000 0.497 143 I N 4.958 125.377 120.570 -0.251 0.000 2.339 143 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 143 I C -0.715 175.112 176.117 -0.484 0.000 0.994 143 I CA -0.187 60.862 61.300 -0.419 0.000 1.191 143 I CB 1.148 38.729 38.000 -0.699 0.000 1.343 143 I HN 0.393 nan 8.210 nan 0.000 0.458 144 F N 5.232 125.013 119.950 -0.282 0.000 2.405 144 F HA 0.648 5.174 4.527 -0.001 0.000 0.355 144 F C 0.606 176.331 175.800 -0.126 0.000 1.121 144 F CA -0.385 57.514 58.000 -0.169 0.000 1.112 144 F CB 1.333 40.249 39.000 -0.140 0.000 1.126 144 F HN 0.412 nan 8.300 nan 0.000 0.481 145 A N 2.070 124.921 122.820 0.052 0.000 2.350 145 A HA 1.010 5.330 4.320 -0.001 0.000 0.318 145 A C -0.160 177.493 177.584 0.114 0.000 1.132 145 A CA -0.273 51.860 52.037 0.160 0.000 0.811 145 A CB 1.607 20.724 19.000 0.195 0.000 1.313 145 A HN 1.079 nan 8.150 nan 0.000 0.454 146 G N -0.850 108.023 108.800 0.121 0.000 2.338 146 G HA2 0.399 4.359 3.960 -0.001 0.000 0.295 146 G HA3 0.399 4.359 3.960 -0.001 0.000 0.295 146 G C -0.574 174.355 174.900 0.048 0.000 1.461 146 G CA -0.106 45.031 45.100 0.062 0.000 0.817 146 G HN 0.450 nan 8.290 nan 0.000 0.556 147 D N 0.078 120.495 120.400 0.028 0.000 2.218 147 D HA -0.056 4.584 4.640 -0.001 0.000 0.204 147 D C 1.093 177.400 176.300 0.012 0.000 0.976 147 D CA 0.764 54.774 54.000 0.016 0.000 0.853 147 D CB 0.159 40.968 40.800 0.014 0.000 0.939 147 D HN 0.210 nan 8.370 nan 0.000 0.481 148 K N 1.721 122.128 120.400 0.012 0.000 2.323 148 K HA 0.031 4.351 4.320 -0.001 0.000 0.259 148 K C -1.863 174.742 176.600 0.008 0.000 0.993 148 K CA -0.643 55.647 56.287 0.005 0.000 0.866 148 K CB -0.723 31.774 32.500 -0.005 0.000 0.997 148 K HN 0.127 nan 8.250 nan 0.000 0.524 149 P HA 0.137 nan 4.420 nan 0.000 0.278 149 P C -0.446 176.859 177.300 0.009 0.000 1.266 149 P CA -0.026 63.075 63.100 0.001 0.000 0.807 149 P CB 0.672 32.370 31.700 -0.004 0.000 1.094 150 E N -2.446 117.759 120.200 0.009 0.000 3.547 150 E HA -0.212 4.137 4.350 -0.001 0.000 0.300 150 E C -0.280 176.353 176.600 0.056 0.000 0.857 150 E CA 1.262 57.674 56.400 0.020 0.000 1.039 150 E CB -1.691 28.016 29.700 0.012 0.000 1.524 150 E HN 0.667 nan 8.360 nan 0.000 0.457 151 Q N -0.258 119.580 119.800 0.064 0.000 2.433 151 Q HA 0.567 4.907 4.340 -0.001 0.000 0.279 151 Q C -0.348 175.710 176.000 0.098 0.000 1.105 151 Q CA -0.614 55.273 55.803 0.140 0.000 0.815 151 Q CB 1.787 30.610 28.738 0.141 0.000 1.403 151 Q HN 0.052 nan 8.270 nan 0.000 0.435 152 N N 0.457 119.262 118.700 0.175 0.000 2.443 152 N HA 0.317 5.057 4.740 -0.001 0.000 0.295 152 N C -0.450 175.111 175.510 0.085 0.000 1.076 152 N CA -0.415 52.565 53.050 -0.117 0.000 0.919 152 N CB 1.447 39.424 38.487 -0.849 0.000 1.176 152 N HN 0.572 nan 8.380 nan 0.000 0.487 153 T N -1.564 112.979 114.554 -0.018 0.000 2.726 153 T HA 0.059 4.409 4.350 -0.001 0.000 0.294 153 T C 1.328 176.098 174.700 0.117 0.000 1.013 153 T CA -0.316 61.814 62.100 0.050 0.000 0.996 153 T CB 1.278 70.135 68.868 -0.020 0.000 1.016 153 T HN 0.556 nan 8.240 nan 0.000 0.529 154 R N -0.115 120.432 120.500 0.079 0.000 2.094 154 R HA -0.109 4.230 4.340 -0.001 0.000 0.239 154 R C 2.205 178.463 176.300 -0.070 0.000 1.137 154 R CA 1.882 57.995 56.100 0.021 0.000 0.943 154 R CB -0.977 29.280 30.300 -0.073 0.000 0.850 154 R HN 0.598 nan 8.270 nan 0.000 0.433 155 V N 1.386 121.234 119.914 -0.110 0.000 2.282 155 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 155 V C 2.438 178.442 176.094 -0.149 0.000 1.057 155 V CA 2.216 64.428 62.300 -0.146 0.000 1.032 155 V CB -0.630 31.117 31.823 -0.126 0.000 0.645 155 V HN 0.502 nan 8.190 nan 0.000 0.447 156 Q N -1.606 118.091 119.800 -0.172 0.000 2.135 156 Q HA -0.272 4.068 4.340 -0.001 0.000 0.204 156 Q C 2.120 177.927 176.000 -0.322 0.000 0.981 156 Q CA 2.337 57.972 55.803 -0.280 0.000 0.856 156 Q CB -0.283 28.222 28.738 -0.387 0.000 0.902 156 Q HN 0.771 nan 8.270 nan 0.000 0.425 157 W N 0.599 121.810 121.300 -0.148 0.000 2.436 157 W HA -0.058 4.602 4.660 -0.001 0.000 0.284 157 W C 1.885 178.268 176.519 -0.225 0.000 1.225 157 W CA 0.345 57.591 57.345 -0.165 0.000 1.271 157 W CB -0.030 29.345 29.460 -0.141 0.000 1.114 157 W HN 0.092 nan 8.180 nan 0.000 0.559 158 L N -0.126 121.065 121.223 -0.054 0.000 2.056 158 L HA -0.223 4.117 4.340 -0.001 0.000 0.207 158 L C 2.439 179.228 176.870 -0.136 0.000 1.078 158 L CA 1.310 56.058 54.840 -0.153 0.000 0.749 158 L CB -0.998 40.913 42.059 -0.248 0.000 0.901 158 L HN 0.099 nan 8.230 nan 0.000 0.433 159 Q N -0.135 119.583 119.800 -0.136 0.000 2.046 159 Q HA -0.250 4.089 4.340 -0.001 0.000 0.200 159 Q C 2.102 178.029 176.000 -0.122 0.000 0.975 159 Q CA 1.539 57.266 55.803 -0.127 0.000 0.836 159 Q CB -0.138 28.520 28.738 -0.133 0.000 0.896 159 Q HN 0.481 nan 8.270 nan 0.000 0.428 160 E N 0.816 120.930 120.200 -0.143 0.000 2.110 160 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 160 E C 1.262 177.806 176.600 -0.093 0.000 0.988 160 E CA 0.888 57.210 56.400 -0.130 0.000 0.804 160 E CB 0.295 29.879 29.700 -0.194 0.000 0.745 160 E HN 0.026 nan 8.360 nan 0.000 0.458 161 K N 0.592 120.917 120.400 -0.125 0.000 2.404 161 K HA -0.000 4.319 4.320 -0.001 0.000 0.194 161 K C 0.383 176.886 176.600 -0.162 0.000 1.023 161 K CA 0.183 56.341 56.287 -0.216 0.000 1.094 161 K CB -0.068 32.083 32.500 -0.581 0.000 0.841 161 K HN 0.118 nan 8.250 nan 0.000 0.523 162 N N 1.352 119.981 118.700 -0.117 0.000 2.714 162 N HA -0.189 4.551 4.740 -0.001 0.000 0.253 162 N C -0.890 174.574 175.510 -0.077 0.000 1.024 162 N CA 0.379 53.380 53.050 -0.082 0.000 0.726 162 N CB -1.460 36.998 38.487 -0.048 0.000 0.908 162 N HN 0.232 nan 8.380 nan 0.000 0.542 163 M N 0.576 120.113 119.600 -0.105 0.000 2.217 163 M HA 0.095 4.575 4.480 -0.001 0.000 0.352 163 M C 1.476 177.735 176.300 -0.068 0.000 1.376 163 M CA -0.111 55.143 55.300 -0.077 0.000 1.107 163 M CB 0.742 33.296 32.600 -0.077 0.000 1.723 163 M HN 0.062 nan 8.290 nan 0.000 0.461 164 R N 2.810 123.275 120.500 -0.058 0.000 2.254 164 R HA 0.403 4.743 4.340 -0.001 0.000 0.195 164 R C 0.099 176.339 176.300 -0.099 0.000 0.957 164 R CA 0.620 56.682 56.100 -0.063 0.000 1.024 164 R CB -0.094 30.185 30.300 -0.036 0.000 0.952 164 R HN 0.600 nan 8.270 nan 0.000 0.484 165 I N -0.065 120.418 120.570 -0.146 0.000 2.686 165 I HA 0.310 4.480 4.170 -0.001 0.000 0.295 165 I C -1.381 174.549 176.117 -0.312 0.000 1.114 165 I CA -1.065 60.063 61.300 -0.287 0.000 1.038 165 I CB 2.666 40.420 38.000 -0.411 0.000 1.238 165 I HN -0.239 nan 8.210 nan 0.000 0.420 166 F N 5.957 125.581 119.950 -0.543 0.000 2.539 166 F HA 0.549 5.076 4.527 -0.001 0.000 0.318 166 F C -1.431 174.051 175.800 -0.530 0.000 1.135 166 F CA -0.718 57.007 58.000 -0.459 0.000 0.915 166 F CB 1.186 40.040 39.000 -0.244 0.000 1.176 166 F HN 0.185 nan 8.300 nan 0.000 0.440 167 Y N 3.664 123.381 120.300 -0.973 0.000 2.330 167 Y HA 0.710 5.260 4.550 -0.001 0.000 0.336 167 Y C 0.597 176.096 175.900 -0.669 0.000 1.036 167 Y CA -0.712 56.981 58.100 -0.678 0.000 1.125 167 Y CB 1.815 39.871 38.460 -0.672 0.000 1.194 167 Y HN 0.762 nan 8.280 nan 0.000 0.469 168 G N 1.214 109.920 108.800 -0.156 0.000 2.646 168 G HA2 0.254 4.214 3.960 -0.001 0.000 0.291 168 G HA3 0.254 4.214 3.960 -0.001 0.000 0.291 168 G C -0.731 174.203 174.900 0.058 0.000 1.445 168 G CA -0.781 44.289 45.100 -0.051 0.000 0.814 168 G HN 0.550 nan 8.290 nan 0.000 0.495 169 D N -1.028 119.430 120.400 0.096 0.000 2.389 169 D HA 0.096 4.736 4.640 -0.001 0.000 0.206 169 D C 0.674 177.034 176.300 0.100 0.000 1.055 169 D CA 0.192 54.253 54.000 0.101 0.000 0.856 169 D CB 0.533 41.402 40.800 0.115 0.000 0.957 169 D HN 0.175 nan 8.370 nan 0.000 0.509 170 S N 0.730 116.505 115.700 0.126 0.000 2.651 170 S HA 0.172 4.642 4.470 -0.001 0.000 0.291 170 S C 0.377 175.066 174.600 0.150 0.000 1.141 170 S CA -0.668 57.609 58.200 0.129 0.000 1.027 170 S CB 2.155 65.456 63.200 0.169 0.000 1.043 170 S HN -0.081 nan 8.310 nan 0.000 0.530 171 D N 2.149 122.654 120.400 0.175 0.000 2.123 171 D HA -0.143 4.497 4.640 -0.001 0.000 0.196 171 D C 1.652 178.000 176.300 0.080 0.000 0.992 171 D CA 1.447 55.602 54.000 0.259 0.000 0.833 171 D CB -0.428 40.591 40.800 0.364 0.000 0.954 171 D HN 0.671 nan 8.370 nan 0.000 0.455 172 N N 0.678 119.429 118.700 0.086 0.000 2.381 172 N HA -0.136 4.604 4.740 -0.001 0.000 0.182 172 N C 0.948 176.481 175.510 0.038 0.000 1.025 172 N CA 0.939 54.008 53.050 0.032 0.000 0.888 172 N CB -0.281 38.244 38.487 0.062 0.000 0.965 172 N HN 0.089 nan 8.380 nan 0.000 0.438 173 D N 0.627 121.103 120.400 0.127 0.000 2.117 173 D HA -0.049 4.591 4.640 -0.001 0.000 0.198 173 D C 1.842 178.246 176.300 0.173 0.000 0.982 173 D CA 0.725 54.883 54.000 0.264 0.000 0.828 173 D CB 0.037 41.032 40.800 0.324 0.000 0.967 173 D HN 0.227 nan 8.370 nan 0.000 0.464 174 I N 1.465 122.060 120.570 0.042 0.000 2.233 174 I HA -0.177 3.992 4.170 -0.001 0.000 0.243 174 I C 2.692 178.671 176.117 -0.230 0.000 1.093 174 I CA 1.247 62.505 61.300 -0.070 0.000 1.380 174 I CB -1.751 36.206 38.000 -0.072 0.000 1.067 174 I HN 0.072 nan 8.210 nan 0.000 0.413 175 T N 0.040 114.370 114.554 -0.373 0.000 2.788 175 T HA -0.095 4.255 4.350 -0.001 0.000 0.268 175 T C 2.075 176.644 174.700 -0.218 0.000 1.044 175 T CA 1.288 63.152 62.100 -0.393 0.000 1.139 175 T CB -0.600 68.035 68.868 -0.387 0.000 0.867 175 T HN 0.275 nan 8.240 nan 0.000 0.454 176 A N 2.137 124.858 122.820 -0.164 0.000 1.883 176 A HA 0.263 4.583 4.320 -0.001 0.000 0.217 176 A C 2.886 180.364 177.584 -0.177 0.000 1.186 176 A CA 2.134 54.070 52.037 -0.169 0.000 0.624 176 A CB -1.510 17.365 19.000 -0.208 0.000 0.822 176 A HN 0.794 nan 8.150 nan 0.000 0.444 177 A N -0.435 122.298 122.820 -0.146 0.000 1.877 177 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 177 A C 2.270 179.784 177.584 -0.116 0.000 1.186 177 A CA 1.850 53.819 52.037 -0.114 0.000 0.620 177 A CB -0.546 18.435 19.000 -0.032 0.000 0.822 177 A HN 0.565 nan 8.150 nan 0.000 0.443 178 R N -0.337 120.084 120.500 -0.132 0.000 2.083 178 R HA -0.182 4.158 4.340 -0.001 0.000 0.237 178 R C 1.326 177.561 176.300 -0.108 0.000 1.137 178 R CA 1.918 57.945 56.100 -0.122 0.000 0.951 178 R CB -0.407 29.796 30.300 -0.163 0.000 0.851 178 R HN 0.447 nan 8.270 nan 0.000 0.434 179 D N -0.301 120.027 120.400 -0.121 0.000 2.263 179 D HA -0.127 4.512 4.640 -0.001 0.000 0.208 179 D C 1.370 177.612 176.300 -0.097 0.000 0.971 179 D CA 0.945 54.883 54.000 -0.103 0.000 0.867 179 D CB -0.125 40.611 40.800 -0.107 0.000 0.929 179 D HN 0.341 nan 8.370 nan 0.000 0.492 180 C N -0.403 118.833 119.300 -0.107 0.000 2.791 180 C HA 0.411 4.871 4.460 -0.001 0.000 0.270 180 C C 1.754 176.693 174.990 -0.084 0.000 1.257 180 C CA 0.093 59.050 59.018 -0.102 0.000 1.699 180 C CB -0.604 27.062 27.740 -0.123 0.000 1.904 180 C HN 0.497 nan 8.230 nan 0.000 0.603 181 G N 1.966 110.719 108.800 -0.078 0.000 2.179 181 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.257 181 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.257 181 G C 0.017 174.879 174.900 -0.063 0.000 1.010 181 G CA 0.810 45.872 45.100 -0.063 0.000 0.736 181 G HN 0.742 nan 8.290 nan 0.000 0.513 182 I N -3.810 116.715 120.570 -0.075 0.000 3.474 182 I HA 0.803 4.973 4.170 -0.001 0.000 0.294 182 I C 0.572 176.642 176.117 -0.079 0.000 1.185 182 I CA -1.890 59.365 61.300 -0.075 0.000 1.003 182 I CB 1.171 39.121 38.000 -0.083 0.000 1.327 182 I HN -0.014 nan 8.210 nan 0.000 0.541 183 R N 1.151 121.595 120.500 -0.093 0.000 2.242 183 R HA 0.451 4.791 4.340 -0.001 0.000 0.334 183 R C -0.360 175.848 176.300 -0.153 0.000 1.071 183 R CA -0.173 55.859 56.100 -0.113 0.000 0.922 183 R CB 0.534 30.762 30.300 -0.119 0.000 1.023 183 R HN 0.972 nan 8.270 nan 0.000 0.458 184 G N 5.371 114.099 108.800 -0.120 0.000 2.335 184 G HA2 0.479 4.438 3.960 -0.001 0.000 0.316 184 G HA3 0.479 4.438 3.960 -0.001 0.000 0.316 184 G C -0.504 174.314 174.900 -0.136 0.000 1.129 184 G CA -0.624 44.408 45.100 -0.112 0.000 0.899 184 G HN 0.568 nan 8.290 nan 0.000 0.448 185 I N 1.665 122.115 120.570 -0.199 0.000 2.436 185 I HA 0.355 4.525 4.170 -0.001 0.000 0.289 185 I C 0.188 176.304 176.117 -0.001 0.000 1.010 185 I CA -1.001 60.237 61.300 -0.103 0.000 1.098 185 I CB 2.200 40.146 38.000 -0.089 0.000 1.266 185 I HN 0.379 nan 8.210 nan 0.000 0.434 186 R N 6.243 126.753 120.500 0.017 0.000 2.390 186 R HA 0.505 4.844 4.340 -0.001 0.000 0.291 186 R C -1.020 175.328 176.300 0.080 0.000 1.070 186 R CA -0.063 56.063 56.100 0.045 0.000 1.014 186 R CB 0.589 30.903 30.300 0.022 0.000 1.007 186 R HN 0.453 nan 8.270 nan 0.000 0.466 187 I N 5.701 126.325 120.570 0.089 0.000 2.474 187 I HA 0.253 4.422 4.170 -0.001 0.000 0.294 187 I C -0.144 176.035 176.117 0.104 0.000 1.005 187 I CA -0.852 60.508 61.300 0.099 0.000 1.113 187 I CB 1.703 39.761 38.000 0.098 0.000 1.289 187 I HN 0.603 nan 8.210 nan 0.000 0.436 188 L N 5.427 126.721 121.223 0.118 0.000 2.367 188 L HA 0.309 4.648 4.340 -0.001 0.000 0.275 188 L C 0.811 177.754 176.870 0.121 0.000 1.129 188 L CA -0.258 54.658 54.840 0.125 0.000 0.839 188 L CB 0.329 42.482 42.059 0.157 0.000 1.133 188 L HN 0.511 nan 8.230 nan 0.000 0.453 189 R N 3.156 123.725 120.500 0.115 0.000 2.298 189 R HA 0.451 4.791 4.340 -0.001 0.000 0.310 189 R C -0.112 176.276 176.300 0.145 0.000 1.068 189 R CA -0.521 55.660 56.100 0.135 0.000 0.957 189 R CB 0.970 31.326 30.300 0.094 0.000 1.003 189 R HN 0.745 nan 8.270 nan 0.000 0.454 190 A N 3.558 126.493 122.820 0.191 0.000 2.520 190 A HA 0.179 4.499 4.320 -0.001 0.000 0.235 190 A C 1.203 178.876 177.584 0.147 0.000 1.065 190 A CA 0.617 52.747 52.037 0.154 0.000 0.764 190 A CB 0.280 19.351 19.000 0.119 0.000 1.002 190 A HN 1.017 nan 8.150 nan 0.000 0.502 191 A N 1.861 124.736 122.820 0.093 0.000 2.067 191 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 191 A C 1.416 179.053 177.584 0.089 0.000 1.158 191 A CA 1.555 53.638 52.037 0.077 0.000 0.661 191 A CB -0.573 18.455 19.000 0.048 0.000 0.801 191 A HN 1.016 nan 8.150 nan 0.000 0.452 192 N N -0.350 118.413 118.700 0.105 0.000 2.268 192 N HA 0.060 4.799 4.740 -0.001 0.000 0.204 192 N C 0.287 175.977 175.510 0.300 0.000 1.124 192 N CA 0.550 53.679 53.050 0.132 0.000 0.838 192 N CB -0.538 37.984 38.487 0.057 0.000 0.994 192 N HN 0.155 nan 8.380 nan 0.000 0.489 193 S N 0.231 116.143 115.700 0.353 0.000 2.562 193 S HA 0.093 4.563 4.470 -0.001 0.000 0.281 193 S C 1.337 176.050 174.600 0.189 0.000 1.333 193 S CA -0.037 58.363 58.200 0.332 0.000 1.052 193 S CB 0.444 63.817 63.200 0.287 0.000 0.884 193 S HN 0.479 nan 8.310 nan 0.000 0.506 194 T N 2.275 116.917 114.554 0.148 0.000 3.148 194 T HA 0.046 4.396 4.350 -0.001 0.000 0.253 194 T C 0.373 175.226 174.700 0.255 0.000 1.134 194 T CA 0.180 62.395 62.100 0.190 0.000 1.051 194 T CB -0.317 68.700 68.868 0.247 0.000 0.959 194 T HN 0.610 nan 8.240 nan 0.000 0.525 195 Y N 3.196 123.529 120.300 0.056 0.000 2.650 195 Y HA 0.488 5.038 4.550 -0.001 0.000 0.343 195 Y C -0.326 175.612 175.900 0.063 0.000 1.078 195 Y CA -2.174 55.952 58.100 0.043 0.000 1.356 195 Y CB -0.265 38.182 38.460 -0.021 0.000 1.204 195 Y HN -0.045 nan 8.280 nan 0.000 0.508 196 K N 5.943 126.446 120.400 0.172 0.000 2.238 196 K HA 0.550 4.869 4.320 -0.001 0.000 0.239 196 K C -2.241 174.370 176.600 0.017 0.000 0.987 196 K CA -1.739 54.568 56.287 0.033 0.000 0.857 196 K CB 0.815 33.363 32.500 0.079 0.000 1.154 196 K HN 0.485 nan 8.250 nan 0.000 0.439 197 P HA 0.305 nan 4.420 nan 0.000 0.276 197 P C -0.261 176.983 177.300 -0.093 0.000 1.252 197 P CA -0.552 62.529 63.100 -0.030 0.000 0.802 197 P CB 0.605 32.299 31.700 -0.010 0.000 1.035 198 L N 1.793 122.985 121.223 -0.052 0.000 2.461 198 L HA 0.227 4.566 4.340 -0.001 0.000 0.272 198 L C -1.454 175.379 176.870 -0.061 0.000 1.197 198 L CA -1.589 53.217 54.840 -0.058 0.000 0.836 198 L CB -0.356 41.703 42.059 -0.001 0.000 1.105 198 L HN 0.378 nan 8.230 nan 0.000 0.477 199 P HA 0.121 nan 4.420 nan 0.000 0.278 199 P C -1.342 175.944 177.300 -0.024 0.000 1.258 199 P CA -0.701 62.374 63.100 -0.042 0.000 0.811 199 P CB 0.777 32.461 31.700 -0.026 0.000 1.063 200 Q N 0.259 120.034 119.800 -0.041 0.000 2.472 200 Q HA 0.388 4.728 4.340 -0.001 0.000 0.227 200 Q C 0.015 175.972 176.000 -0.072 0.000 1.156 200 Q CA -0.255 55.512 55.803 -0.060 0.000 0.924 200 Q CB 0.406 29.086 28.738 -0.098 0.000 1.354 200 Q HN 0.477 nan 8.270 nan 0.000 0.525 201 A N 0.982 123.773 122.820 -0.048 0.000 2.520 201 A HA 0.422 4.741 4.320 -0.001 0.000 0.245 201 A C 1.293 178.785 177.584 -0.154 0.000 1.072 201 A CA 0.894 52.890 52.037 -0.069 0.000 0.761 201 A CB -0.105 18.861 19.000 -0.057 0.000 1.004 201 A HN 0.947 nan 8.150 nan 0.000 0.499 202 G N 0.843 109.561 108.800 -0.136 0.000 2.175 202 G HA2 0.015 3.974 3.960 -0.001 0.000 0.244 202 G HA3 0.015 3.974 3.960 -0.001 0.000 0.244 202 G C 1.078 175.880 174.900 -0.163 0.000 0.982 202 G CA 0.825 45.824 45.100 -0.167 0.000 0.641 202 G HN 2.026 nan 8.290 nan 0.000 0.527 203 A N -0.685 121.991 122.820 -0.240 0.000 2.178 203 A HA 0.459 4.779 4.320 -0.001 0.000 0.218 203 A C 1.445 178.640 177.584 -0.648 0.000 1.157 203 A CA 1.766 53.529 52.037 -0.456 0.000 0.689 203 A CB -0.395 18.239 19.000 -0.609 0.000 0.787 203 A HN 0.794 nan 8.150 nan 0.000 0.465 204 F N -1.531 118.394 119.950 -0.041 0.000 2.683 204 F HA 0.405 4.931 4.527 -0.001 0.000 0.306 204 F C 1.591 177.371 175.800 -0.033 0.000 1.102 204 F CA 0.029 58.010 58.000 -0.031 0.000 1.244 204 F CB 0.216 39.201 39.000 -0.026 0.000 1.029 204 F HN 0.251 nan 8.300 nan 0.000 0.545 205 G N 0.830 109.661 108.800 0.052 0.000 2.153 205 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.252 205 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.252 205 G C 0.301 175.231 174.900 0.050 0.000 0.994 205 G CA 0.442 45.565 45.100 0.038 0.000 0.698 205 G HN 0.406 nan 8.290 nan 0.000 0.521 206 E N 0.784 121.011 120.200 0.044 0.000 2.342 206 E HA 0.428 4.778 4.350 -0.001 0.000 0.257 206 E C 0.029 176.569 176.600 -0.100 0.000 1.150 206 E CA -0.569 55.828 56.400 -0.005 0.000 0.926 206 E CB 0.918 30.633 29.700 0.026 0.000 1.074 206 E HN 0.476 nan 8.360 nan 0.000 0.449 207 E N 0.097 120.185 120.200 -0.188 0.000 2.373 207 E HA 0.310 4.660 4.350 -0.001 0.000 0.267 207 E C -0.722 175.775 176.600 -0.171 0.000 1.032 207 E CA -0.440 55.767 56.400 -0.322 0.000 0.889 207 E CB 1.480 30.956 29.700 -0.374 0.000 0.984 207 E HN 0.240 nan 8.360 nan 0.000 0.425 208 V N 4.317 124.130 119.914 -0.167 0.000 2.588 208 V HA 0.282 4.401 4.120 -0.001 0.000 0.304 208 V C -0.038 176.144 176.094 0.148 0.000 1.042 208 V CA -0.738 61.512 62.300 -0.083 0.000 0.877 208 V CB 1.462 33.061 31.823 -0.373 0.000 0.996 208 V HN 0.584 nan 8.190 nan 0.000 0.425 209 I N 5.019 125.697 120.570 0.181 0.000 2.471 209 I HA 0.173 4.343 4.170 -0.001 0.000 0.286 209 I C 0.537 176.831 176.117 0.294 0.000 1.079 209 I CA -0.305 61.117 61.300 0.205 0.000 1.398 209 I CB 1.385 39.451 38.000 0.111 0.000 1.403 209 I HN 0.582 nan 8.210 nan 0.000 0.530 210 V N 4.691 124.757 119.914 0.254 0.000 2.872 210 V HA 0.067 4.186 4.120 -0.001 0.000 0.307 210 V C 0.914 176.988 176.094 -0.033 0.000 1.072 210 V CA -0.723 61.611 62.300 0.056 0.000 1.148 210 V CB 0.351 32.121 31.823 -0.088 0.000 0.954 210 V HN 0.996 nan 8.190 nan 0.000 0.490 211 N N 1.667 120.307 118.700 -0.100 0.000 2.696 211 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 211 N C 0.936 176.298 175.510 -0.248 0.000 1.090 211 N CA 1.379 54.352 53.050 -0.127 0.000 0.716 211 N CB -1.678 36.736 38.487 -0.121 0.000 1.020 211 N HN 1.279 nan 8.380 nan 0.000 0.548 212 S N -0.830 114.812 115.700 -0.096 0.000 2.660 212 S HA 0.016 4.486 4.470 -0.001 0.000 0.227 212 S C 1.337 175.902 174.600 -0.058 0.000 0.948 212 S CA -0.109 58.027 58.200 -0.106 0.000 0.948 212 S CB 0.284 63.488 63.200 0.007 0.000 0.779 212 S HN 0.438 nan 8.310 nan 0.000 0.487 213 E N 1.086 121.265 120.200 -0.035 0.000 2.481 213 E HA 0.002 4.352 4.350 -0.001 0.000 0.195 213 E C 0.270 176.945 176.600 0.125 0.000 1.047 213 E CA 0.071 56.521 56.400 0.082 0.000 0.867 213 E CB -0.465 29.317 29.700 0.137 0.000 0.858 213 E HN 0.858 nan 8.360 nan 0.000 0.513 214 Y N 0.000 120.317 120.300 0.028 0.000 2.660 214 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 214 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 214 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758