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 1xco_1_E DATA FIRST_RESID 0 DATA SEQUENCE GMADLFSTVQ EKVAGKDVKI VFPEGLDERI LEAVSKLAGN KVLNPIVIGN DATA SEQUENCE ENEIQAKAKE LNLTLGGVKI YDPHTYEGME DLVQAFVERR KGKATEEQAR DATA SEQUENCE KALLDENYFG TMLVYKGLAD GLVSGAAHST ADTVRPALQI IKTKEGVKKT DATA SEQUENCE SGVFIMARGE EQYVFADCAI NIAPDSQDLA EIAIESANTA KMFDIEPRVA DATA SEQUENCE MLSFSTKGSA KSDETEKVAD AVKIAKEKAP ELTLDGEFQF DAAFVPSVAE DATA SEQUENCE KKAPDSEIKG DANVFVFPSL EAGNIGYKIA QRLGNFEAVG PILQGLNMPV DATA SEQUENCE NDLSRGCNAE DVYNLALITA AQAL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.861 174.900 -0.065 0.000 0.946 0 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 1 M N 2.079 121.641 119.600 -0.063 0.000 2.066 1 M HA 0.317 4.797 4.480 -0.000 0.000 0.259 1 M C 2.745 178.979 176.300 -0.109 0.000 1.074 1 M CA 2.964 58.192 55.300 -0.120 0.000 1.114 1 M CB -0.733 31.832 32.600 -0.059 0.000 1.306 1 M HN 0.685 nan 8.290 nan 0.000 0.411 2 A N 0.472 123.328 122.820 0.060 0.000 1.944 2 A HA -0.340 3.980 4.320 -0.000 0.000 0.222 2 A C 1.828 179.476 177.584 0.106 0.000 1.237 2 A CA 2.600 54.742 52.037 0.175 0.000 0.668 2 A CB -1.784 17.293 19.000 0.127 0.000 0.830 2 A HN 0.764 nan 8.150 nan 0.000 0.471 3 D N -0.722 119.697 120.400 0.031 0.000 2.265 3 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 3 D C 1.803 178.108 176.300 0.009 0.000 0.977 3 D CA 1.393 55.407 54.000 0.023 0.000 0.871 3 D CB -0.215 40.585 40.800 0.001 0.000 0.925 3 D HN 0.597 nan 8.370 nan 0.000 0.485 4 L N -0.726 120.460 121.223 -0.063 0.000 2.209 4 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 4 L C 2.034 178.863 176.870 -0.069 0.000 1.094 4 L CA 0.620 55.401 54.840 -0.100 0.000 0.790 4 L CB -0.110 41.810 42.059 -0.232 0.000 0.932 4 L HN -0.158 nan 8.230 nan 0.000 0.447 5 F N -0.621 119.407 119.950 0.130 0.000 2.234 5 F HA -0.118 4.409 4.527 -0.000 0.000 0.296 5 F C 2.532 178.384 175.800 0.086 0.000 1.089 5 F CA 0.975 59.050 58.000 0.124 0.000 1.343 5 F CB -0.112 38.965 39.000 0.129 0.000 1.040 5 F HN 0.016 nan 8.300 nan 0.000 0.498 6 S N -0.527 115.320 115.700 0.245 0.000 2.419 6 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 6 S C 1.951 176.615 174.600 0.107 0.000 1.016 6 S CA 1.668 59.961 58.200 0.155 0.000 0.974 6 S CB -0.579 62.686 63.200 0.109 0.000 0.786 6 S HN 0.361 nan 8.310 nan 0.000 0.492 7 T N 2.050 116.658 114.554 0.091 0.000 2.777 7 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 7 T C 1.974 176.691 174.700 0.030 0.000 1.040 7 T CA 1.209 63.340 62.100 0.051 0.000 1.141 7 T CB -0.354 68.542 68.868 0.046 0.000 0.868 7 T HN 0.241 nan 8.240 nan 0.000 0.444 8 V N 1.481 121.422 119.914 0.044 0.000 2.255 8 V HA -0.174 3.946 4.120 -0.000 0.000 0.243 8 V C 2.622 178.731 176.094 0.024 0.000 1.038 8 V CA 1.748 64.043 62.300 -0.008 0.000 1.008 8 V CB -0.819 31.016 31.823 0.020 0.000 0.645 8 V HN 0.428 nan 8.190 nan 0.000 0.449 9 Q N -0.090 119.761 119.800 0.086 0.000 2.248 9 Q HA -0.322 4.018 4.340 -0.000 0.000 0.208 9 Q C 2.149 178.175 176.000 0.044 0.000 0.984 9 Q CA 2.184 58.029 55.803 0.071 0.000 0.875 9 Q CB -0.077 28.739 28.738 0.131 0.000 0.910 9 Q HN 0.710 nan 8.270 nan 0.000 0.433 10 E N 0.755 120.980 120.200 0.042 0.000 2.031 10 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 10 E C 1.556 178.162 176.600 0.010 0.000 0.994 10 E CA 1.989 58.405 56.400 0.027 0.000 0.800 10 E CB 0.041 29.757 29.700 0.026 0.000 0.752 10 E HN 0.385 nan 8.360 nan 0.000 0.447 11 K N -0.226 120.172 120.400 -0.003 0.000 2.097 11 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 11 K C 2.240 178.828 176.600 -0.020 0.000 1.050 11 K CA 1.357 57.634 56.287 -0.017 0.000 0.938 11 K CB -0.151 32.328 32.500 -0.035 0.000 0.718 11 K HN 0.033 nan 8.250 nan 0.000 0.442 12 V N 2.122 122.023 119.914 -0.021 0.000 2.255 12 V HA -0.077 4.043 4.120 -0.000 0.000 0.243 12 V C 1.230 177.313 176.094 -0.019 0.000 1.038 12 V CA 0.964 63.248 62.300 -0.028 0.000 1.008 12 V CB -0.611 31.188 31.823 -0.039 0.000 0.645 12 V HN 0.348 nan 8.190 nan 0.000 0.449 13 A N -0.008 122.807 122.820 -0.007 0.000 2.587 13 A HA 0.344 4.664 4.320 -0.000 0.000 0.235 13 A C 1.679 179.262 177.584 -0.001 0.000 1.044 13 A CA 0.996 53.033 52.037 -0.000 0.000 0.754 13 A CB -0.808 18.202 19.000 0.017 0.000 0.968 13 A HN 1.475 nan 8.150 nan 0.000 0.509 14 G N 1.778 110.577 108.800 -0.002 0.000 2.417 14 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.233 14 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.233 14 G C 0.861 175.758 174.900 -0.006 0.000 1.103 14 G CA 0.821 45.920 45.100 -0.002 0.000 0.647 14 G HN 0.816 nan 8.290 nan 0.000 0.512 15 K N 2.085 122.479 120.400 -0.009 0.000 2.589 15 K HA 0.283 4.603 4.320 -0.000 0.000 0.192 15 K C 0.780 177.372 176.600 -0.012 0.000 1.029 15 K CA 0.662 56.942 56.287 -0.011 0.000 1.031 15 K CB -0.403 32.088 32.500 -0.015 0.000 0.821 15 K HN 0.861 nan 8.250 nan 0.000 0.502 16 D N -0.864 119.529 120.400 -0.012 0.000 2.982 16 D HA -0.187 4.453 4.640 -0.000 0.000 0.207 16 D C -0.618 175.675 176.300 -0.012 0.000 1.258 16 D CA 0.380 54.374 54.000 -0.011 0.000 0.758 16 D CB -1.798 38.998 40.800 -0.007 0.000 0.886 16 D HN -0.112 nan 8.370 nan 0.000 0.389 17 V N 0.681 120.584 119.914 -0.018 0.000 2.607 17 V HA 0.261 4.381 4.120 -0.000 0.000 0.289 17 V C 0.992 177.077 176.094 -0.015 0.000 1.053 17 V CA -0.638 61.649 62.300 -0.022 0.000 0.996 17 V CB 1.349 33.151 31.823 -0.034 0.000 0.995 17 V HN 0.231 nan 8.190 nan 0.000 0.476 18 K N 3.989 124.381 120.400 -0.013 0.000 2.248 18 K HA 0.564 4.884 4.320 -0.000 0.000 0.281 18 K C -0.983 175.606 176.600 -0.019 0.000 1.054 18 K CA -0.027 56.258 56.287 -0.003 0.000 0.903 18 K CB 0.737 33.239 32.500 0.002 0.000 1.077 18 K HN 0.408 nan 8.250 nan 0.000 0.474 19 I N 3.499 124.075 120.570 0.009 0.000 2.418 19 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 19 I C -0.887 175.188 176.117 -0.070 0.000 1.008 19 I CA -0.841 60.402 61.300 -0.095 0.000 1.104 19 I CB 1.854 39.746 38.000 -0.180 0.000 1.264 19 I HN 0.274 nan 8.210 nan 0.000 0.438 20 V N 6.480 126.293 119.914 -0.169 0.000 2.498 20 V HA 0.346 4.465 4.120 -0.000 0.000 0.279 20 V C -0.561 175.403 176.094 -0.217 0.000 1.048 20 V CA -0.430 61.837 62.300 -0.056 0.000 0.967 20 V CB 0.368 32.158 31.823 -0.055 0.000 0.988 20 V HN 0.359 nan 8.190 nan 0.000 0.473 21 F N 5.183 125.126 119.950 -0.012 0.000 2.366 21 F HA 0.442 4.969 4.527 -0.000 0.000 0.366 21 F C -1.807 174.015 175.800 0.036 0.000 1.096 21 F CA -2.419 55.583 58.000 0.004 0.000 1.060 21 F CB 1.506 40.504 39.000 -0.004 0.000 1.282 21 F HN 0.343 nan 8.300 nan 0.000 0.450 22 P HA -0.133 nan 4.420 nan 0.000 0.218 22 P C -0.119 177.296 177.300 0.192 0.000 1.149 22 P CA 1.221 64.419 63.100 0.162 0.000 0.817 22 P CB 0.196 31.952 31.700 0.092 0.000 0.785 23 E N -0.352 119.975 120.200 0.211 0.000 1.999 23 E HA 0.159 4.509 4.350 -0.000 0.000 0.296 23 E C 1.583 178.259 176.600 0.126 0.000 1.187 23 E CA -0.134 56.374 56.400 0.181 0.000 1.229 23 E CB -0.815 28.985 29.700 0.166 0.000 1.131 23 E HN 0.137 nan 8.360 nan 0.000 0.478 24 G N 1.468 110.336 108.800 0.113 0.000 2.450 24 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 24 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 24 G C 1.033 175.956 174.900 0.038 0.000 1.130 24 G CA 0.339 45.481 45.100 0.071 0.000 0.760 24 G HN 0.327 nan 8.290 nan 0.000 0.557 25 L N 0.452 121.700 121.223 0.041 0.000 2.611 25 L HA 0.318 4.658 4.340 -0.000 0.000 0.229 25 L C 0.151 177.029 176.870 0.013 0.000 1.137 25 L CA -0.505 54.347 54.840 0.021 0.000 0.901 25 L CB -0.306 41.766 42.059 0.021 0.000 1.098 25 L HN 0.097 nan 8.230 nan 0.000 0.456 26 D N -0.121 120.291 120.400 0.019 0.000 2.312 26 D HA 0.040 4.680 4.640 -0.000 0.000 0.252 26 D C 1.476 177.778 176.300 0.002 0.000 1.150 26 D CA 0.031 54.039 54.000 0.013 0.000 0.870 26 D CB 1.110 41.927 40.800 0.029 0.000 1.153 26 D HN 0.271 nan 8.370 nan 0.000 0.457 27 E N 2.983 123.181 120.200 -0.002 0.000 2.204 27 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 27 E C 1.454 178.048 176.600 -0.010 0.000 0.989 27 E CA 0.627 57.022 56.400 -0.009 0.000 0.824 27 E CB 0.084 29.779 29.700 -0.008 0.000 0.756 27 E HN 0.306 nan 8.360 nan 0.000 0.477 28 R N 0.672 121.173 120.500 0.002 0.000 2.070 28 R HA -0.065 4.275 4.340 -0.000 0.000 0.233 28 R C 2.273 178.576 176.300 0.004 0.000 1.137 28 R CA 1.151 57.257 56.100 0.010 0.000 0.945 28 R CB -0.568 29.747 30.300 0.026 0.000 0.845 28 R HN 0.160 nan 8.270 nan 0.000 0.430 29 I N 0.360 120.936 120.570 0.010 0.000 2.163 29 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 29 I C 2.017 178.051 176.117 -0.138 0.000 1.085 29 I CA 1.418 62.702 61.300 -0.027 0.000 1.347 29 I CB -0.398 37.621 38.000 0.032 0.000 1.044 29 I HN 0.097 nan 8.210 nan 0.000 0.408 30 L N -0.414 120.755 121.223 -0.090 0.000 2.083 30 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 30 L C 2.421 179.235 176.870 -0.093 0.000 1.083 30 L CA 1.372 56.150 54.840 -0.103 0.000 0.752 30 L CB -0.624 41.400 42.059 -0.059 0.000 0.899 30 L HN 0.303 nan 8.230 nan 0.000 0.433 31 E N -0.025 120.140 120.200 -0.059 0.000 2.106 31 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 31 E C 2.294 178.875 176.600 -0.032 0.000 0.984 31 E CA 1.056 57.432 56.400 -0.039 0.000 0.806 31 E CB -0.077 29.610 29.700 -0.022 0.000 0.750 31 E HN 0.491 nan 8.360 nan 0.000 0.458 32 A N 0.653 123.449 122.820 -0.039 0.000 1.872 32 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 32 A C 2.420 179.941 177.584 -0.105 0.000 1.187 32 A CA 0.775 52.814 52.037 0.004 0.000 0.614 32 A CB -0.550 18.463 19.000 0.022 0.000 0.826 32 A HN 0.125 nan 8.150 nan 0.000 0.442 33 V N -0.159 119.579 119.914 -0.294 0.000 2.407 33 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 33 V C 2.882 178.852 176.094 -0.206 0.000 1.055 33 V CA 2.311 64.359 62.300 -0.421 0.000 1.049 33 V CB -0.322 31.144 31.823 -0.596 0.000 0.662 33 V HN 0.708 nan 8.190 nan 0.000 0.455 34 S N -0.448 115.172 115.700 -0.133 0.000 2.348 34 S HA -0.297 4.173 4.470 -0.000 0.000 0.221 34 S C 2.165 176.743 174.600 -0.036 0.000 1.033 34 S CA 2.296 60.451 58.200 -0.076 0.000 1.010 34 S CB -0.311 62.856 63.200 -0.055 0.000 0.891 34 S HN 0.613 nan 8.310 nan 0.000 0.442 35 K N 0.293 120.693 120.400 0.000 0.000 2.057 35 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 35 K C 2.249 178.908 176.600 0.099 0.000 1.050 35 K CA 1.343 57.668 56.287 0.063 0.000 0.935 35 K CB -0.325 32.240 32.500 0.109 0.000 0.715 35 K HN 0.426 nan 8.250 nan 0.000 0.439 36 L N 0.499 121.758 121.223 0.060 0.000 2.012 36 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 36 L C 2.625 179.482 176.870 -0.022 0.000 1.073 36 L CA 1.537 56.363 54.840 -0.023 0.000 0.748 36 L CB -0.558 41.410 42.059 -0.151 0.000 0.891 36 L HN 0.308 nan 8.230 nan 0.000 0.431 37 A N -0.022 122.774 122.820 -0.041 0.000 1.968 37 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 37 A C 2.388 179.965 177.584 -0.012 0.000 1.169 37 A CA 1.350 53.367 52.037 -0.033 0.000 0.638 37 A CB -1.099 17.870 19.000 -0.050 0.000 0.812 37 A HN 0.452 nan 8.150 nan 0.000 0.446 38 G N 0.284 109.083 108.800 -0.002 0.000 2.442 38 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 38 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 38 G C 1.089 175.999 174.900 0.016 0.000 1.141 38 G CA 1.124 46.228 45.100 0.006 0.000 0.763 38 G HN 0.574 nan 8.290 nan 0.000 0.554 39 N N 0.219 118.939 118.700 0.034 0.000 2.230 39 N HA 0.094 4.834 4.740 -0.000 0.000 0.202 39 N C 0.315 175.841 175.510 0.027 0.000 1.119 39 N CA 0.095 53.169 53.050 0.039 0.000 0.851 39 N CB 0.458 38.989 38.487 0.073 0.000 0.990 39 N HN 0.354 nan 8.380 nan 0.000 0.497 40 K N -0.330 120.078 120.400 0.013 0.000 3.069 40 K HA -0.143 4.177 4.320 -0.000 0.000 0.267 40 K C 0.746 177.346 176.600 0.001 0.000 1.082 40 K CA 0.126 56.414 56.287 0.003 0.000 0.782 40 K CB -1.994 30.509 32.500 0.004 0.000 1.230 40 K HN -0.031 nan 8.250 nan 0.000 0.488 41 V N -0.346 119.567 119.914 -0.001 0.000 2.261 41 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 41 V C 1.198 177.272 176.094 -0.033 0.000 1.047 41 V CA 2.217 64.508 62.300 -0.015 0.000 1.015 41 V CB -0.465 31.329 31.823 -0.047 0.000 0.642 41 V HN 0.450 nan 8.190 nan 0.000 0.446 42 L N -3.487 117.711 121.223 -0.042 0.000 2.510 42 L HA 0.655 4.995 4.340 -0.000 0.000 0.252 42 L C -1.051 175.809 176.870 -0.017 0.000 1.091 42 L CA -0.929 53.893 54.840 -0.030 0.000 0.888 42 L CB 1.111 43.147 42.059 -0.038 0.000 1.507 42 L HN -0.210 nan 8.230 nan 0.000 0.407 43 N N 1.342 120.041 118.700 -0.003 0.000 2.609 43 N HA 0.418 5.158 4.740 -0.000 0.000 0.234 43 N C -2.671 172.856 175.510 0.028 0.000 1.001 43 N CA -1.232 51.817 53.050 -0.002 0.000 0.926 43 N CB 1.063 39.546 38.487 -0.006 0.000 1.130 43 N HN 0.548 nan 8.380 nan 0.000 0.510 44 P HA 0.274 nan 4.420 nan 0.000 0.275 44 P C -0.317 176.992 177.300 0.014 0.000 1.227 44 P CA -0.159 62.984 63.100 0.072 0.000 0.781 44 P CB 1.409 33.016 31.700 -0.154 0.000 0.906 45 I N 3.228 123.861 120.570 0.105 0.000 2.466 45 I HA 0.189 4.359 4.170 -0.000 0.000 0.279 45 I C 0.286 176.448 176.117 0.075 0.000 1.033 45 I CA -0.988 60.294 61.300 -0.030 0.000 1.123 45 I CB 1.909 39.860 38.000 -0.082 0.000 1.237 45 I HN 0.031 nan 8.210 nan 0.000 0.460 46 V N 6.730 126.645 119.914 0.001 0.000 2.953 46 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 46 V C 0.246 176.399 176.094 0.097 0.000 1.073 46 V CA -0.277 62.057 62.300 0.058 0.000 1.064 46 V CB 1.950 33.762 31.823 -0.017 0.000 1.047 46 V HN 0.385 nan 8.190 nan 0.000 0.478 47 I N 2.472 123.132 120.570 0.151 0.000 2.498 47 I HA 0.807 4.976 4.170 -0.000 0.000 0.290 47 I C 0.367 176.565 176.117 0.134 0.000 1.032 47 I CA 0.153 61.571 61.300 0.197 0.000 1.073 47 I CB 1.073 39.237 38.000 0.272 0.000 1.251 47 I HN 0.857 nan 8.210 nan 0.000 0.426 48 G N 5.236 114.099 108.800 0.106 0.000 2.352 48 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.283 48 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.283 48 G C -1.469 173.473 174.900 0.071 0.000 1.308 48 G CA -0.960 44.186 45.100 0.077 0.000 0.892 48 G HN 0.619 nan 8.290 nan 0.000 0.504 49 N N -0.272 118.465 118.700 0.062 0.000 2.488 49 N HA 0.335 5.075 4.740 -0.000 0.000 0.274 49 N C 1.155 176.692 175.510 0.045 0.000 1.111 49 N CA 0.485 53.568 53.050 0.054 0.000 0.974 49 N CB 1.488 39.997 38.487 0.037 0.000 1.089 49 N HN 0.694 nan 8.380 nan 0.000 0.465 50 E N 2.805 123.034 120.200 0.049 0.000 2.051 50 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 50 E C 0.801 177.416 176.600 0.024 0.000 0.991 50 E CA 1.320 57.744 56.400 0.040 0.000 0.799 50 E CB 0.082 29.811 29.700 0.048 0.000 0.748 50 E HN 0.648 nan 8.360 nan 0.000 0.449 51 N N 0.697 119.410 118.700 0.021 0.000 2.120 51 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 51 N C 1.571 177.086 175.510 0.009 0.000 1.024 51 N CA 1.167 54.225 53.050 0.012 0.000 0.852 51 N CB -0.185 38.308 38.487 0.009 0.000 1.003 51 N HN 0.311 nan 8.380 nan 0.000 0.424 52 E N 0.537 120.744 120.200 0.012 0.000 2.007 52 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 52 E C 2.108 178.713 176.600 0.009 0.000 0.999 52 E CA 0.807 57.212 56.400 0.009 0.000 0.811 52 E CB -0.212 29.496 29.700 0.013 0.000 0.762 52 E HN 0.270 nan 8.360 nan 0.000 0.450 53 I N 1.036 121.613 120.570 0.013 0.000 2.145 53 I HA -0.357 3.813 4.170 -0.000 0.000 0.244 53 I C 2.707 178.824 176.117 -0.001 0.000 1.075 53 I CA 1.362 62.667 61.300 0.007 0.000 1.332 53 I CB -0.235 37.773 38.000 0.012 0.000 1.033 53 I HN 0.129 nan 8.210 nan 0.000 0.410 54 Q N 0.470 120.271 119.800 0.002 0.000 2.096 54 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 54 Q C 2.247 178.245 176.000 -0.004 0.000 0.982 54 Q CA 2.305 58.107 55.803 -0.002 0.000 0.850 54 Q CB -0.300 28.439 28.738 0.002 0.000 0.901 54 Q HN 0.578 nan 8.270 nan 0.000 0.422 55 A N -0.210 122.609 122.820 -0.001 0.000 1.969 55 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 55 A C 1.951 179.532 177.584 -0.004 0.000 1.169 55 A CA 1.659 53.694 52.037 -0.003 0.000 0.635 55 A CB -0.384 18.615 19.000 -0.001 0.000 0.810 55 A HN 0.179 nan 8.150 nan 0.000 0.445 56 K N 0.406 120.803 120.400 -0.004 0.000 2.057 56 K HA 0.102 4.422 4.320 -0.000 0.000 0.206 56 K C 1.982 178.575 176.600 -0.010 0.000 1.050 56 K CA 1.505 57.789 56.287 -0.006 0.000 0.935 56 K CB -0.649 31.848 32.500 -0.004 0.000 0.715 56 K HN 0.292 nan 8.250 nan 0.000 0.439 57 A N 1.033 123.845 122.820 -0.013 0.000 1.933 57 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 57 A C 2.133 179.708 177.584 -0.015 0.000 1.175 57 A CA 1.948 53.974 52.037 -0.018 0.000 0.628 57 A CB -0.564 18.422 19.000 -0.023 0.000 0.814 57 A HN 0.414 nan 8.150 nan 0.000 0.444 58 K N 0.461 120.854 120.400 -0.011 0.000 2.063 58 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 58 K C 1.801 178.396 176.600 -0.009 0.000 1.048 58 K CA 1.777 58.058 56.287 -0.009 0.000 0.928 58 K CB -0.212 32.283 32.500 -0.007 0.000 0.713 58 K HN 0.773 nan 8.250 nan 0.000 0.442 59 E N 0.219 120.414 120.200 -0.008 0.000 2.511 59 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 59 E C 1.146 177.740 176.600 -0.009 0.000 1.066 59 E CA 0.382 56.778 56.400 -0.008 0.000 0.871 59 E CB 0.022 29.718 29.700 -0.007 0.000 0.863 59 E HN 0.341 nan 8.360 nan 0.000 0.520 60 L N 0.643 121.860 121.223 -0.012 0.000 2.769 60 L HA 0.217 4.557 4.340 -0.000 0.000 0.240 60 L C -0.155 176.707 176.870 -0.014 0.000 1.163 60 L CA -0.511 54.321 54.840 -0.013 0.000 0.962 60 L CB -0.197 41.852 42.059 -0.016 0.000 1.258 60 L HN 0.009 nan 8.230 nan 0.000 0.513 61 N N 1.435 120.128 118.700 -0.013 0.000 2.725 61 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 61 N C -0.789 174.712 175.510 -0.015 0.000 1.031 61 N CA 0.945 53.987 53.050 -0.013 0.000 0.720 61 N CB -1.150 37.330 38.487 -0.012 0.000 0.930 61 N HN 0.310 nan 8.380 nan 0.000 0.543 62 L N -0.844 120.368 121.223 -0.017 0.000 2.319 62 L HA 0.587 4.927 4.340 -0.000 0.000 0.267 62 L C 0.654 177.511 176.870 -0.021 0.000 1.011 62 L CA -0.666 54.161 54.840 -0.021 0.000 0.818 62 L CB 2.156 44.198 42.059 -0.027 0.000 1.316 62 L HN -0.116 nan 8.230 nan 0.000 0.432 63 T N 1.727 116.267 114.554 -0.023 0.000 2.841 63 T HA 0.445 4.794 4.350 -0.000 0.000 0.283 63 T C 0.248 174.930 174.700 -0.030 0.000 1.000 63 T CA -0.406 61.681 62.100 -0.022 0.000 0.977 63 T CB 1.331 70.189 68.868 -0.018 0.000 0.979 63 T HN 0.358 nan 8.240 nan 0.000 0.446 64 L N 3.469 124.675 121.223 -0.030 0.000 2.998 64 L HA 0.262 4.602 4.340 -0.000 0.000 0.234 64 L C 2.000 178.847 176.870 -0.037 0.000 1.350 64 L CA -0.465 54.351 54.840 -0.040 0.000 1.202 64 L CB -0.842 41.193 42.059 -0.039 0.000 1.583 64 L HN 0.949 nan 8.230 nan 0.000 0.456 65 G N 1.043 109.824 108.800 -0.031 0.000 3.025 65 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 65 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 65 G C 1.167 176.050 174.900 -0.028 0.000 1.229 65 G CA 0.711 45.795 45.100 -0.025 0.000 0.764 65 G HN 0.551 nan 8.290 nan 0.000 0.857 66 G N -0.750 108.031 108.800 -0.031 0.000 3.379 66 G HA2 0.387 4.347 3.960 -0.000 0.000 0.253 66 G HA3 0.387 4.347 3.960 -0.000 0.000 0.253 66 G C 0.024 174.896 174.900 -0.046 0.000 1.262 66 G CA 0.063 45.144 45.100 -0.031 0.000 0.959 66 G HN 0.440 nan 8.290 nan 0.000 0.524 67 V N 0.535 120.414 119.914 -0.057 0.000 2.432 67 V HA 0.301 4.421 4.120 -0.000 0.000 0.275 67 V C 0.342 176.387 176.094 -0.082 0.000 1.043 67 V CA -0.885 61.367 62.300 -0.079 0.000 0.925 67 V CB 1.426 33.194 31.823 -0.093 0.000 0.985 67 V HN 0.315 nan 8.190 nan 0.000 0.466 68 K N 5.165 125.494 120.400 -0.118 0.000 2.130 68 K HA 0.664 4.984 4.320 -0.000 0.000 0.268 68 K C -1.110 175.364 176.600 -0.211 0.000 0.983 68 K CA -0.591 55.593 56.287 -0.171 0.000 0.893 68 K CB 1.147 33.490 32.500 -0.261 0.000 1.066 68 K HN 0.640 nan 8.250 nan 0.000 0.450 69 I N 4.636 125.119 120.570 -0.145 0.000 2.406 69 I HA 0.272 4.441 4.170 -0.000 0.000 0.290 69 I C -0.973 175.192 176.117 0.080 0.000 0.999 69 I CA -0.836 60.431 61.300 -0.054 0.000 1.124 69 I CB 1.283 39.293 38.000 0.017 0.000 1.289 69 I HN 0.613 nan 8.210 nan 0.000 0.441 70 Y N 3.603 123.979 120.300 0.125 0.000 2.364 70 Y HA 0.325 4.875 4.550 -0.000 0.000 0.340 70 Y C -0.332 175.619 175.900 0.085 0.000 0.975 70 Y CA -1.048 57.152 58.100 0.168 0.000 1.089 70 Y CB 2.166 40.771 38.460 0.241 0.000 1.192 70 Y HN 0.442 nan 8.280 nan 0.000 0.454 71 D N 5.353 125.862 120.400 0.181 0.000 2.440 71 D HA 0.287 4.927 4.640 -0.000 0.000 0.239 71 D C -2.182 173.948 176.300 -0.284 0.000 1.084 71 D CA -2.670 51.320 54.000 -0.016 0.000 0.843 71 D CB 2.126 42.969 40.800 0.072 0.000 1.097 71 D HN 0.166 nan 8.370 nan 0.000 0.531 72 P HA -0.150 nan 4.420 nan 0.000 0.217 72 P C 0.292 177.271 177.300 -0.536 0.000 1.148 72 P CA 1.353 63.823 63.100 -1.049 0.000 0.834 72 P CB 0.096 31.179 31.700 -1.028 0.000 0.783 73 H N -3.296 115.659 119.070 -0.193 0.000 2.543 73 H HA 0.150 4.706 4.556 -0.000 0.000 0.269 73 H C 0.970 176.272 175.328 -0.042 0.000 1.005 73 H CA 0.996 56.988 56.048 -0.092 0.000 1.146 73 H CB -0.030 29.691 29.762 -0.068 0.000 1.353 73 H HN 0.073 nan 8.280 nan 0.000 0.595 74 T N -1.886 112.701 114.554 0.055 0.000 3.051 74 T HA -0.006 4.344 4.350 -0.000 0.000 0.254 74 T C 0.091 174.844 174.700 0.088 0.000 0.916 74 T CA -0.482 61.662 62.100 0.074 0.000 0.894 74 T CB -0.099 68.823 68.868 0.090 0.000 1.251 74 T HN 0.266 nan 8.240 nan 0.000 0.517 75 Y N 4.516 124.780 120.300 -0.060 0.000 2.969 75 Y HA -0.151 4.399 4.550 -0.000 0.000 0.339 75 Y C 1.708 177.596 175.900 -0.020 0.000 1.272 75 Y CA 0.008 58.085 58.100 -0.038 0.000 1.577 75 Y CB 0.748 39.206 38.460 -0.004 0.000 1.234 75 Y HN 0.194 nan 8.280 nan 0.000 0.590 76 E N 3.176 123.024 120.200 -0.587 0.000 2.482 76 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 76 E C 1.223 177.530 176.600 -0.489 0.000 1.047 76 E CA 0.813 56.951 56.400 -0.438 0.000 0.869 76 E CB 0.087 29.604 29.700 -0.304 0.000 0.836 76 E HN 0.832 nan 8.360 nan 0.000 0.520 77 G N 0.569 108.849 108.800 -0.867 0.000 3.651 77 G HA2 0.085 4.045 3.960 -0.000 0.000 0.279 77 G HA3 0.085 4.045 3.960 -0.000 0.000 0.279 77 G C 1.074 176.000 174.900 0.045 0.000 1.024 77 G CA -0.384 44.507 45.100 -0.349 0.000 0.813 77 G HN -0.043 nan 8.290 nan 0.000 0.518 78 M N 0.604 120.282 119.600 0.130 0.000 2.446 78 M HA 0.026 4.506 4.480 -0.000 0.000 0.263 78 M C 1.946 178.332 176.300 0.143 0.000 1.066 78 M CA 0.944 56.408 55.300 0.274 0.000 1.087 78 M CB -0.247 32.481 32.600 0.213 0.000 1.406 78 M HN 0.517 nan 8.290 nan 0.000 0.459 79 E N -0.397 119.848 120.200 0.074 0.000 2.086 79 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 79 E C 1.269 177.911 176.600 0.071 0.000 0.975 79 E CA 0.768 57.202 56.400 0.056 0.000 0.813 79 E CB 0.258 29.972 29.700 0.024 0.000 0.768 79 E HN 0.363 nan 8.360 nan 0.000 0.457 80 D N 0.879 121.319 120.400 0.066 0.000 2.117 80 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 80 D C 2.157 178.523 176.300 0.110 0.000 0.987 80 D CA 0.784 54.826 54.000 0.071 0.000 0.829 80 D CB -0.096 40.734 40.800 0.051 0.000 0.961 80 D HN 0.262 nan 8.370 nan 0.000 0.460 81 L N 0.447 121.759 121.223 0.147 0.000 2.017 81 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 81 L C 2.645 179.628 176.870 0.187 0.000 1.073 81 L CA 0.644 55.587 54.840 0.171 0.000 0.745 81 L CB -0.516 41.656 42.059 0.188 0.000 0.894 81 L HN -0.067 nan 8.230 nan 0.000 0.432 82 V N -0.348 119.657 119.914 0.151 0.000 2.282 82 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 82 V C 2.507 178.713 176.094 0.186 0.000 1.057 82 V CA 2.001 64.388 62.300 0.146 0.000 1.032 82 V CB -0.479 31.397 31.823 0.089 0.000 0.645 82 V HN 0.446 nan 8.190 nan 0.000 0.447 83 Q N -0.161 119.723 119.800 0.139 0.000 2.119 83 Q HA -0.046 4.293 4.340 -0.000 0.000 0.201 83 Q C 2.148 178.231 176.000 0.139 0.000 0.972 83 Q CA 1.802 57.678 55.803 0.121 0.000 0.847 83 Q CB -0.591 28.196 28.738 0.081 0.000 0.903 83 Q HN 0.631 nan 8.270 nan 0.000 0.433 84 A N -0.594 122.326 122.820 0.166 0.000 1.933 84 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 84 A C 1.952 179.663 177.584 0.212 0.000 1.175 84 A CA 1.263 53.413 52.037 0.187 0.000 0.628 84 A CB -0.888 18.241 19.000 0.216 0.000 0.814 84 A HN 0.510 nan 8.150 nan 0.000 0.444 85 F N 1.127 121.135 119.950 0.097 0.000 2.051 85 F HA -0.208 4.319 4.527 -0.000 0.000 0.296 85 F C 2.459 178.285 175.800 0.044 0.000 1.122 85 F CA 2.403 60.443 58.000 0.066 0.000 1.201 85 F CB -0.470 38.575 39.000 0.074 0.000 0.978 85 F HN 0.144 nan 8.300 nan 0.000 0.472 86 V N -1.017 118.992 119.914 0.159 0.000 2.380 86 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 86 V C 1.954 178.016 176.094 -0.054 0.000 1.063 86 V CA 2.398 64.722 62.300 0.039 0.000 1.055 86 V CB -1.051 30.836 31.823 0.107 0.000 0.657 86 V HN 0.530 nan 8.190 nan 0.000 0.455 87 E N 0.166 120.358 120.200 -0.014 0.000 2.072 87 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 87 E C 2.383 178.945 176.600 -0.062 0.000 0.985 87 E CA 1.278 57.669 56.400 -0.015 0.000 0.801 87 E CB -0.220 29.497 29.700 0.029 0.000 0.750 87 E HN 0.507 nan 8.360 nan 0.000 0.452 88 R N 1.245 121.684 120.500 -0.103 0.000 2.096 88 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 88 R C 1.345 177.491 176.300 -0.257 0.000 1.127 88 R CA 1.187 57.184 56.100 -0.172 0.000 0.968 88 R CB 0.010 30.151 30.300 -0.265 0.000 0.861 88 R HN -0.079 nan 8.270 nan 0.000 0.440 89 R N 1.518 121.801 120.500 -0.363 0.000 2.404 89 R HA 0.071 4.411 4.340 -0.000 0.000 0.236 89 R C -0.150 176.051 176.300 -0.165 0.000 1.044 89 R CA 0.013 55.916 56.100 -0.328 0.000 1.133 89 R CB -0.338 29.669 30.300 -0.489 0.000 1.142 89 R HN 0.240 nan 8.270 nan 0.000 0.512 90 K N 0.452 120.780 120.400 -0.120 0.000 3.421 90 K HA -0.292 4.028 4.320 -0.000 0.000 0.268 90 K C 0.882 177.453 176.600 -0.047 0.000 0.840 90 K CA 0.629 56.876 56.287 -0.066 0.000 0.627 90 K CB -1.422 31.046 32.500 -0.055 0.000 1.561 90 K HN 0.639 nan 8.250 nan 0.000 0.458 91 G N -0.409 108.364 108.800 -0.044 0.000 2.213 91 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.236 91 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.236 91 G C 0.739 175.629 174.900 -0.017 0.000 0.991 91 G CA 0.395 45.483 45.100 -0.021 0.000 0.629 91 G HN 0.400 nan 8.290 nan 0.000 0.517 92 K N 0.584 120.964 120.400 -0.034 0.000 2.442 92 K HA 0.385 4.705 4.320 -0.000 0.000 0.198 92 K C 1.102 177.708 176.600 0.010 0.000 1.042 92 K CA 0.976 57.252 56.287 -0.019 0.000 0.958 92 K CB 0.109 32.588 32.500 -0.035 0.000 0.766 92 K HN 0.719 nan 8.250 nan 0.000 0.474 93 A N 1.072 123.902 122.820 0.017 0.000 2.343 93 A HA 0.386 4.706 4.320 -0.000 0.000 0.308 93 A C -0.139 177.495 177.584 0.083 0.000 1.092 93 A CA -0.762 51.328 52.037 0.089 0.000 0.751 93 A CB 1.021 20.149 19.000 0.212 0.000 1.203 93 A HN -0.002 nan 8.150 nan 0.000 0.452 94 T N 0.467 115.064 114.554 0.073 0.000 2.689 94 T HA 0.137 4.487 4.350 -0.000 0.000 0.308 94 T C 1.273 176.018 174.700 0.075 0.000 1.021 94 T CA 0.138 62.272 62.100 0.056 0.000 0.973 94 T CB 0.665 69.556 68.868 0.038 0.000 1.113 94 T HN 0.777 nan 8.240 nan 0.000 0.522 95 E N 0.017 120.251 120.200 0.057 0.000 2.112 95 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 95 E C 2.061 178.685 176.600 0.040 0.000 0.979 95 E CA 0.504 56.940 56.400 0.060 0.000 0.814 95 E CB 0.115 29.843 29.700 0.045 0.000 0.762 95 E HN 0.626 nan 8.360 nan 0.000 0.460 96 E N 0.700 120.916 120.200 0.026 0.000 2.106 96 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 96 E C 1.934 178.532 176.600 -0.003 0.000 0.984 96 E CA 0.932 57.337 56.400 0.009 0.000 0.806 96 E CB -0.362 29.342 29.700 0.007 0.000 0.750 96 E HN 0.453 nan 8.360 nan 0.000 0.458 97 Q N 0.962 120.770 119.800 0.014 0.000 2.046 97 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 97 Q C 2.391 178.372 176.000 -0.032 0.000 0.975 97 Q CA 1.466 57.270 55.803 0.003 0.000 0.836 97 Q CB -0.308 28.458 28.738 0.046 0.000 0.896 97 Q HN 0.356 nan 8.270 nan 0.000 0.428 98 A N 1.512 124.357 122.820 0.043 0.000 1.940 98 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 98 A C 2.097 179.570 177.584 -0.186 0.000 1.176 98 A CA 1.505 53.522 52.037 -0.033 0.000 0.631 98 A CB -0.503 18.661 19.000 0.273 0.000 0.814 98 A HN 0.201 nan 8.150 nan 0.000 0.446 99 R N -0.329 120.124 120.500 -0.078 0.000 2.075 99 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 99 R C 2.351 178.577 176.300 -0.123 0.000 1.126 99 R CA 1.739 57.791 56.100 -0.080 0.000 0.963 99 R CB -0.228 30.054 30.300 -0.031 0.000 0.858 99 R HN 0.600 nan 8.270 nan 0.000 0.435 100 K N 0.042 120.371 120.400 -0.119 0.000 2.026 100 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 100 K C 1.919 178.393 176.600 -0.210 0.000 1.048 100 K CA 1.499 57.710 56.287 -0.127 0.000 0.929 100 K CB -0.187 32.255 32.500 -0.098 0.000 0.713 100 K HN 0.193 nan 8.250 nan 0.000 0.439 101 A N 1.475 124.105 122.820 -0.315 0.000 1.940 101 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 101 A C 1.988 179.287 177.584 -0.475 0.000 1.176 101 A CA 1.363 53.075 52.037 -0.541 0.000 0.631 101 A CB -0.544 17.981 19.000 -0.792 0.000 0.814 101 A HN 0.379 nan 8.150 nan 0.000 0.446 102 L N -0.567 120.442 121.223 -0.356 0.000 2.599 102 L HA 0.106 4.446 4.340 -0.000 0.000 0.230 102 L C 1.494 178.302 176.870 -0.103 0.000 1.141 102 L CA 0.066 54.812 54.840 -0.157 0.000 0.877 102 L CB -0.239 41.770 42.059 -0.084 0.000 1.009 102 L HN 0.365 nan 8.230 nan 0.000 0.447 103 L N -0.742 120.369 121.223 -0.187 0.000 2.558 103 L HA 0.035 4.375 4.340 -0.000 0.000 0.225 103 L C 0.940 177.706 176.870 -0.173 0.000 1.128 103 L CA 0.172 54.849 54.840 -0.271 0.000 0.868 103 L CB -0.060 41.842 42.059 -0.263 0.000 1.006 103 L HN 0.213 nan 8.230 nan 0.000 0.454 104 D N 1.165 121.518 120.400 -0.079 0.000 2.325 104 D HA -0.031 4.609 4.640 -0.000 0.000 0.251 104 D C 1.038 177.392 176.300 0.090 0.000 1.196 104 D CA -0.071 53.933 54.000 0.007 0.000 0.866 104 D CB 1.235 42.036 40.800 0.001 0.000 1.101 104 D HN 0.362 nan 8.370 nan 0.000 0.476 105 E N 4.018 124.270 120.200 0.086 0.000 2.113 105 E HA -0.347 4.003 4.350 -0.000 0.000 0.210 105 E C 1.037 177.717 176.600 0.134 0.000 1.040 105 E CA 1.184 57.666 56.400 0.137 0.000 0.847 105 E CB -0.276 29.507 29.700 0.138 0.000 0.755 105 E HN 0.463 nan 8.360 nan 0.000 0.459 106 N N 0.130 118.851 118.700 0.036 0.000 2.120 106 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 106 N C 1.778 177.279 175.510 -0.014 0.000 1.024 106 N CA 1.393 54.417 53.050 -0.044 0.000 0.852 106 N CB -0.399 37.982 38.487 -0.177 0.000 1.003 106 N HN 0.289 nan 8.380 nan 0.000 0.424 107 Y N 0.030 120.305 120.300 -0.040 0.000 2.263 107 Y HA -0.081 4.469 4.550 -0.000 0.000 0.292 107 Y C 2.198 178.088 175.900 -0.017 0.000 1.130 107 Y CA 0.764 58.839 58.100 -0.041 0.000 1.179 107 Y CB -0.514 37.883 38.460 -0.104 0.000 0.998 107 Y HN 0.014 nan 8.280 nan 0.000 0.532 108 F N -0.118 119.848 119.950 0.027 0.000 2.113 108 F HA -0.054 4.473 4.527 -0.000 0.000 0.297 108 F C 2.392 178.162 175.800 -0.051 0.000 1.103 108 F CA 1.632 59.606 58.000 -0.045 0.000 1.248 108 F CB -0.626 38.325 39.000 -0.082 0.000 0.999 108 F HN -0.031 nan 8.300 nan 0.000 0.475 109 G N -0.895 107.854 108.800 -0.085 0.000 2.432 109 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 109 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 109 G C 1.554 176.346 174.900 -0.180 0.000 1.135 109 G CA 1.366 46.366 45.100 -0.167 0.000 0.767 109 G HN 0.397 nan 8.290 nan 0.000 0.550 110 T N 1.337 115.806 114.554 -0.141 0.000 2.770 110 T HA -0.049 4.301 4.350 -0.000 0.000 0.263 110 T C 2.493 177.153 174.700 -0.066 0.000 1.039 110 T CA 0.985 63.011 62.100 -0.124 0.000 1.142 110 T CB -0.160 68.598 68.868 -0.183 0.000 0.868 110 T HN 0.021 nan 8.240 nan 0.000 0.435 111 M N 0.955 120.519 119.600 -0.060 0.000 2.202 111 M HA 0.036 4.516 4.480 -0.000 0.000 0.262 111 M C 2.141 178.418 176.300 -0.038 0.000 1.063 111 M CA 1.157 56.479 55.300 0.037 0.000 1.097 111 M CB -1.331 31.283 32.600 0.024 0.000 1.382 111 M HN 0.270 nan 8.290 nan 0.000 0.413 112 L N -1.389 119.698 121.223 -0.227 0.000 2.027 112 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 112 L C 2.455 179.272 176.870 -0.089 0.000 1.074 112 L CA 0.758 55.461 54.840 -0.228 0.000 0.745 112 L CB -0.766 41.087 42.059 -0.343 0.000 0.898 112 L HN 0.038 nan 8.230 nan 0.000 0.433 113 V N -0.778 119.097 119.914 -0.065 0.000 2.332 113 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 113 V C 2.273 178.384 176.094 0.029 0.000 1.055 113 V CA 1.859 64.142 62.300 -0.027 0.000 1.038 113 V CB -0.660 31.141 31.823 -0.037 0.000 0.651 113 V HN 0.415 nan 8.190 nan 0.000 0.450 114 Y N 1.422 121.676 120.300 -0.076 0.000 2.315 114 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 114 Y C 1.931 177.809 175.900 -0.036 0.000 1.154 114 Y CA 1.296 59.365 58.100 -0.050 0.000 1.229 114 Y CB 0.096 38.534 38.460 -0.037 0.000 0.980 114 Y HN 0.134 nan 8.280 nan 0.000 0.540 115 K N -0.337 119.975 120.400 -0.147 0.000 2.498 115 K HA 0.324 4.644 4.320 -0.000 0.000 0.207 115 K C 1.323 177.850 176.600 -0.122 0.000 1.033 115 K CA 0.518 56.681 56.287 -0.207 0.000 1.138 115 K CB -0.036 32.405 32.500 -0.099 0.000 0.860 115 K HN 0.410 nan 8.250 nan 0.000 0.490 116 G N 1.247 109.988 108.800 -0.099 0.000 2.212 116 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.266 116 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.266 116 G C 0.918 175.805 174.900 -0.022 0.000 0.978 116 G CA 0.436 45.501 45.100 -0.059 0.000 0.632 116 G HN 0.352 nan 8.290 nan 0.000 0.537 117 L N 0.512 121.727 121.223 -0.013 0.000 2.362 117 L HA 0.495 4.835 4.340 -0.000 0.000 0.219 117 L C 1.625 178.523 176.870 0.046 0.000 1.134 117 L CA 1.618 56.479 54.840 0.034 0.000 0.807 117 L CB -0.116 41.962 42.059 0.032 0.000 0.927 117 L HN 0.755 nan 8.230 nan 0.000 0.447 118 A N -2.022 120.800 122.820 0.002 0.000 2.594 118 A HA 0.467 4.787 4.320 -0.000 0.000 0.291 118 A C -0.493 177.074 177.584 -0.028 0.000 1.105 118 A CA -0.614 51.419 52.037 -0.007 0.000 0.694 118 A CB 0.904 19.892 19.000 -0.019 0.000 1.291 118 A HN -0.039 nan 8.150 nan 0.000 0.410 119 D N -0.165 120.213 120.400 -0.037 0.000 2.338 119 D HA 0.348 4.988 4.640 -0.000 0.000 0.208 119 D C 0.765 177.028 176.300 -0.062 0.000 0.997 119 D CA 1.651 55.625 54.000 -0.045 0.000 0.880 119 D CB 0.904 41.679 40.800 -0.041 0.000 0.980 119 D HN 0.911 nan 8.370 nan 0.000 0.509 120 G N 0.111 108.858 108.800 -0.089 0.000 2.601 120 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 120 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 120 G C -2.023 172.774 174.900 -0.172 0.000 1.456 120 G CA -0.672 44.358 45.100 -0.116 0.000 0.804 120 G HN 0.082 nan 8.290 nan 0.000 0.499 121 L N 0.181 121.293 121.223 -0.184 0.000 2.319 121 L HA 0.927 5.267 4.340 -0.000 0.000 0.267 121 L C -1.037 175.662 176.870 -0.285 0.000 1.011 121 L CA -1.021 53.678 54.840 -0.235 0.000 0.818 121 L CB 2.301 44.261 42.059 -0.165 0.000 1.316 121 L HN 0.423 nan 8.230 nan 0.000 0.432 122 V N 2.926 122.617 119.914 -0.372 0.000 2.653 122 V HA 0.583 4.703 4.120 -0.000 0.000 0.298 122 V C -0.589 175.388 176.094 -0.194 0.000 1.097 122 V CA -0.186 61.917 62.300 -0.327 0.000 0.908 122 V CB 1.505 33.014 31.823 -0.522 0.000 1.024 122 V HN 0.882 nan 8.190 nan 0.000 0.435 123 S N 3.090 118.746 115.700 -0.073 0.000 2.880 123 S HA 0.885 5.355 4.470 -0.000 0.000 0.308 123 S C 0.728 175.363 174.600 0.059 0.000 1.195 123 S CA 0.745 58.964 58.200 0.032 0.000 0.866 123 S CB 1.626 64.837 63.200 0.018 0.000 1.254 123 S HN 2.267 nan 8.310 nan 0.000 0.571 124 G N 0.324 109.208 108.800 0.139 0.000 2.259 124 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 124 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 124 G C 1.105 176.066 174.900 0.101 0.000 1.001 124 G CA 0.617 45.789 45.100 0.120 0.000 0.627 124 G HN 1.558 nan 8.290 nan 0.000 0.501 125 A N 0.057 122.933 122.820 0.094 0.000 2.225 125 A HA 0.597 4.917 4.320 -0.000 0.000 0.215 125 A C 1.795 179.386 177.584 0.012 0.000 1.164 125 A CA 2.240 54.311 52.037 0.057 0.000 0.710 125 A CB -0.299 18.741 19.000 0.067 0.000 0.780 125 A HN 2.088 nan 8.150 nan 0.000 0.473 126 A N -0.979 121.826 122.820 -0.026 0.000 2.639 126 A HA 0.490 4.810 4.320 -0.000 0.000 0.221 126 A C -0.224 177.078 177.584 -0.472 0.000 0.879 126 A CA -0.402 51.516 52.037 -0.198 0.000 1.189 126 A CB 0.238 19.100 19.000 -0.229 0.000 1.231 126 A HN 0.418 nan 8.150 nan 0.000 0.457 127 H N -0.190 118.901 119.070 0.034 0.000 3.037 127 H HA 0.415 4.971 4.556 -0.000 0.000 0.355 127 H C -0.137 175.210 175.328 0.031 0.000 1.263 127 H CA 0.035 56.104 56.048 0.035 0.000 1.129 127 H CB 1.905 31.689 29.762 0.038 0.000 1.861 127 H HN 0.397 nan 8.280 nan 0.000 0.546 128 S N -0.068 115.730 115.700 0.164 0.000 2.600 128 S HA 0.031 4.501 4.470 -0.000 0.000 0.265 128 S C 1.062 175.717 174.600 0.091 0.000 1.325 128 S CA -0.096 58.165 58.200 0.101 0.000 1.002 128 S CB 0.914 64.164 63.200 0.083 0.000 0.921 128 S HN 0.620 nan 8.310 nan 0.000 0.554 129 T N 1.530 116.123 114.554 0.065 0.000 2.881 129 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 129 T C 2.075 176.795 174.700 0.034 0.000 1.068 129 T CA 1.346 63.474 62.100 0.046 0.000 1.131 129 T CB -0.793 68.101 68.868 0.043 0.000 0.871 129 T HN 0.777 nan 8.240 nan 0.000 0.479 130 A N 2.007 124.852 122.820 0.042 0.000 1.877 130 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 130 A C 2.039 179.638 177.584 0.026 0.000 1.186 130 A CA 1.697 53.754 52.037 0.034 0.000 0.620 130 A CB -0.693 18.333 19.000 0.044 0.000 0.822 130 A HN 0.322 nan 8.150 nan 0.000 0.443 131 D N -0.827 119.597 120.400 0.041 0.000 2.311 131 D HA -0.062 4.578 4.640 -0.000 0.000 0.212 131 D C 1.729 177.997 176.300 -0.053 0.000 0.972 131 D CA 1.594 55.607 54.000 0.021 0.000 0.887 131 D CB -0.214 40.616 40.800 0.050 0.000 0.915 131 D HN 0.467 nan 8.370 nan 0.000 0.497 132 T N -0.756 113.771 114.554 -0.045 0.000 2.925 132 T HA -0.030 4.320 4.350 -0.000 0.000 0.245 132 T C 1.964 176.607 174.700 -0.094 0.000 1.025 132 T CA 0.348 62.398 62.100 -0.083 0.000 1.149 132 T CB -0.272 68.569 68.868 -0.045 0.000 0.866 132 T HN -0.009 nan 8.240 nan 0.000 0.437 133 V N 2.254 122.134 119.914 -0.056 0.000 2.759 133 V HA -0.094 4.026 4.120 -0.000 0.000 0.256 133 V C 2.449 178.502 176.094 -0.068 0.000 1.080 133 V CA 1.930 64.196 62.300 -0.056 0.000 1.101 133 V CB -0.485 31.323 31.823 -0.025 0.000 0.698 133 V HN 0.313 nan 8.190 nan 0.000 0.477 134 R N 1.857 122.320 120.500 -0.062 0.000 2.109 134 R HA -0.049 4.291 4.340 -0.000 0.000 0.227 134 R C -0.043 176.177 176.300 -0.133 0.000 1.132 134 R CA 2.485 58.555 56.100 -0.050 0.000 0.907 134 R CB -1.771 28.540 30.300 0.018 0.000 0.825 134 R HN 0.464 nan 8.270 nan 0.000 0.432 135 P HA -0.140 nan 4.420 nan 0.000 0.219 135 P C 0.712 177.824 177.300 -0.313 0.000 1.146 135 P CA 1.949 64.713 63.100 -0.560 0.000 0.808 135 P CB -0.181 30.736 31.700 -1.306 0.000 0.779 136 A N -0.161 122.520 122.820 -0.230 0.000 2.024 136 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 136 A C 2.327 179.833 177.584 -0.130 0.000 1.164 136 A CA 1.302 53.243 52.037 -0.160 0.000 0.643 136 A CB -1.340 17.588 19.000 -0.119 0.000 0.806 136 A HN 0.198 nan 8.150 nan 0.000 0.451 137 L N -1.604 119.550 121.223 -0.115 0.000 2.408 137 L HA -0.050 4.290 4.340 -0.000 0.000 0.215 137 L C 2.644 179.456 176.870 -0.098 0.000 1.081 137 L CA 0.533 55.321 54.840 -0.086 0.000 0.840 137 L CB -0.344 41.683 42.059 -0.054 0.000 1.002 137 L HN 0.450 nan 8.230 nan 0.000 0.468 138 Q N 0.049 119.786 119.800 -0.104 0.000 2.137 138 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 138 Q C 1.990 177.874 176.000 -0.195 0.000 0.960 138 Q CA 1.173 56.914 55.803 -0.103 0.000 0.847 138 Q CB 0.328 29.059 28.738 -0.012 0.000 0.915 138 Q HN 0.499 nan 8.270 nan 0.000 0.448 139 I N 0.488 120.921 120.570 -0.228 0.000 2.731 139 I HA -0.014 4.156 4.170 -0.000 0.000 0.235 139 I C 1.038 176.856 176.117 -0.499 0.000 1.064 139 I CA 0.060 61.126 61.300 -0.390 0.000 1.439 139 I CB 0.106 37.935 38.000 -0.284 0.000 1.255 139 I HN -0.007 nan 8.210 nan 0.000 0.446 140 I N 1.302 121.686 120.570 -0.310 0.000 2.696 140 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 140 I C 0.134 176.179 176.117 -0.121 0.000 1.129 140 I CA 0.353 61.561 61.300 -0.154 0.000 1.410 140 I CB 0.428 38.392 38.000 -0.061 0.000 1.399 140 I HN 0.203 nan 8.210 nan 0.000 0.579 141 K N 1.908 122.274 120.400 -0.057 0.000 2.149 141 K HA 0.482 4.802 4.320 -0.000 0.000 0.241 141 K C -0.541 176.044 176.600 -0.024 0.000 1.083 141 K CA -0.788 55.468 56.287 -0.052 0.000 0.885 141 K CB 1.377 33.845 32.500 -0.053 0.000 1.374 141 K HN 0.687 nan 8.250 nan 0.000 0.511 142 T N -0.307 114.235 114.554 -0.020 0.000 2.913 142 T HA 0.251 4.601 4.350 -0.000 0.000 0.297 142 T C 0.344 175.043 174.700 -0.002 0.000 1.029 142 T CA -0.646 61.448 62.100 -0.010 0.000 1.104 142 T CB 0.994 69.857 68.868 -0.009 0.000 0.964 142 T HN 0.284 nan 8.240 nan 0.000 0.532 143 K N 0.651 121.051 120.400 0.001 0.000 2.181 143 K HA 0.021 4.341 4.320 -0.000 0.000 0.239 143 K C 1.564 178.166 176.600 0.003 0.000 1.073 143 K CA -0.303 55.987 56.287 0.004 0.000 0.839 143 K CB 0.146 32.649 32.500 0.004 0.000 1.116 143 K HN 0.857 nan 8.250 nan 0.000 0.518 144 E N 0.395 120.597 120.200 0.004 0.000 2.090 144 E HA -0.230 4.120 4.350 -0.000 0.000 0.242 144 E C 0.992 177.593 176.600 0.002 0.000 0.988 144 E CA 2.379 58.781 56.400 0.003 0.000 0.921 144 E CB -0.741 28.960 29.700 0.002 0.000 0.848 144 E HN 0.728 nan 8.360 nan 0.000 0.553 145 G N -0.375 108.426 108.800 0.002 0.000 3.678 145 G HA2 0.384 4.344 3.960 -0.000 0.000 0.287 145 G HA3 0.384 4.344 3.960 -0.000 0.000 0.287 145 G C -0.815 174.087 174.900 0.003 0.000 1.280 145 G CA 0.042 45.143 45.100 0.002 0.000 1.118 145 G HN 0.152 nan 8.290 nan 0.000 0.563 146 V N -0.069 119.847 119.914 0.003 0.000 2.513 146 V HA 0.356 4.476 4.120 -0.000 0.000 0.299 146 V C 0.655 176.751 176.094 0.002 0.000 1.035 146 V CA -0.653 61.650 62.300 0.005 0.000 0.889 146 V CB 1.995 33.822 31.823 0.006 0.000 0.988 146 V HN 0.275 nan 8.190 nan 0.000 0.440 147 K N 1.735 122.137 120.400 0.003 0.000 2.313 147 K HA 0.301 4.621 4.320 -0.000 0.000 0.197 147 K C 0.215 176.816 176.600 0.002 0.000 1.061 147 K CA 0.479 56.767 56.287 0.001 0.000 0.980 147 K CB 0.494 32.996 32.500 0.002 0.000 0.888 147 K HN 0.572 nan 8.250 nan 0.000 0.502 148 K N 0.281 120.685 120.400 0.006 0.000 2.433 148 K HA 0.314 4.634 4.320 -0.000 0.000 0.252 148 K C -0.895 175.711 176.600 0.011 0.000 1.015 148 K CA -0.747 55.545 56.287 0.008 0.000 0.860 148 K CB 2.151 34.659 32.500 0.013 0.000 1.359 148 K HN -0.167 nan 8.250 nan 0.000 0.452 149 T N 0.158 114.718 114.554 0.011 0.000 2.943 149 T HA 0.545 4.895 4.350 -0.000 0.000 0.284 149 T C -0.322 174.394 174.700 0.027 0.000 1.015 149 T CA -0.923 61.185 62.100 0.014 0.000 1.042 149 T CB 1.280 70.151 68.868 0.004 0.000 1.055 149 T HN 0.657 nan 8.240 nan 0.000 0.500 150 S N -0.613 115.108 115.700 0.035 0.000 2.579 150 S HA 0.753 5.223 4.470 -0.000 0.000 0.272 150 S C -0.459 174.175 174.600 0.058 0.000 1.141 150 S CA -1.228 57.004 58.200 0.054 0.000 0.843 150 S CB 1.731 64.969 63.200 0.065 0.000 1.122 150 S HN 1.094 nan 8.310 nan 0.000 0.468 151 G N 0.920 109.770 108.800 0.083 0.000 2.415 151 G HA2 0.563 4.523 3.960 -0.000 0.000 0.317 151 G HA3 0.563 4.523 3.960 -0.000 0.000 0.317 151 G C -0.104 174.891 174.900 0.157 0.000 1.152 151 G CA -0.595 44.552 45.100 0.078 0.000 0.956 151 G HN 1.284 nan 8.290 nan 0.000 0.458 152 V N 1.355 121.337 119.914 0.113 0.000 3.036 152 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 152 V C -1.002 175.181 176.094 0.149 0.000 1.070 152 V CA -1.035 61.382 62.300 0.196 0.000 1.056 152 V CB 1.403 33.317 31.823 0.150 0.000 1.084 152 V HN 0.374 nan 8.190 nan 0.000 0.471 153 F N 2.717 122.623 119.950 -0.074 0.000 2.539 153 F HA 0.626 5.153 4.527 -0.000 0.000 0.328 153 F C -0.236 175.440 175.800 -0.208 0.000 1.148 153 F CA -0.815 57.063 58.000 -0.202 0.000 0.940 153 F CB 1.591 40.356 39.000 -0.392 0.000 1.194 153 F HN 0.336 nan 8.300 nan 0.000 0.438 154 I N 5.106 125.591 120.570 -0.142 0.000 2.496 154 I HA 0.204 4.374 4.170 -0.000 0.000 0.285 154 I C -0.047 175.959 176.117 -0.185 0.000 1.080 154 I CA -0.049 61.075 61.300 -0.295 0.000 1.404 154 I CB 0.277 37.851 38.000 -0.710 0.000 1.403 154 I HN 0.319 nan 8.210 nan 0.000 0.539 155 M N 5.755 125.252 119.600 -0.172 0.000 2.436 155 M HA 0.779 5.259 4.480 -0.000 0.000 0.331 155 M C -0.415 175.901 176.300 0.028 0.000 1.135 155 M CA -0.687 54.538 55.300 -0.126 0.000 0.987 155 M CB 1.529 33.885 32.600 -0.407 0.000 1.687 155 M HN 0.638 nan 8.290 nan 0.000 0.445 156 A N 2.908 125.840 122.820 0.186 0.000 2.540 156 A HA 0.792 5.112 4.320 -0.000 0.000 0.297 156 A C -1.128 176.407 177.584 -0.081 0.000 1.056 156 A CA -0.781 51.300 52.037 0.075 0.000 0.700 156 A CB 2.091 21.039 19.000 -0.087 0.000 1.280 156 A HN 0.808 nan 8.150 nan 0.000 0.398 157 R N 1.881 122.177 120.500 -0.339 0.000 2.518 157 R HA 0.505 4.845 4.340 -0.000 0.000 0.296 157 R C 0.843 176.957 176.300 -0.310 0.000 1.080 157 R CA 0.633 56.378 56.100 -0.591 0.000 0.922 157 R CB 1.188 30.605 30.300 -1.473 0.000 1.184 157 R HN 2.327 nan 8.270 nan 0.000 0.445 158 G N 3.673 112.354 108.800 -0.198 0.000 2.692 158 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.339 158 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.339 158 G C 0.605 175.449 174.900 -0.094 0.000 1.226 158 G CA 0.992 46.021 45.100 -0.119 0.000 0.979 158 G HN 0.608 nan 8.290 nan 0.000 0.549 159 E N 1.813 121.970 120.200 -0.071 0.000 2.447 159 E HA 0.241 4.591 4.350 -0.000 0.000 0.195 159 E C 1.023 177.584 176.600 -0.065 0.000 1.028 159 E CA 0.532 56.903 56.400 -0.048 0.000 0.876 159 E CB 0.060 29.750 29.700 -0.017 0.000 0.885 159 E HN 0.634 nan 8.360 nan 0.000 0.500 160 E N 0.927 121.076 120.200 -0.084 0.000 2.290 160 E HA 0.171 4.521 4.350 -0.000 0.000 0.277 160 E C -0.555 175.872 176.600 -0.288 0.000 1.035 160 E CA 0.123 56.436 56.400 -0.145 0.000 0.873 160 E CB 0.875 30.626 29.700 0.084 0.000 1.029 160 E HN 0.100 nan 8.360 nan 0.000 0.419 161 Q N 2.885 122.369 119.800 -0.527 0.000 2.275 161 Q HA 0.358 4.698 4.340 -0.000 0.000 0.266 161 Q C -1.400 174.338 176.000 -0.436 0.000 1.002 161 Q CA -0.466 55.102 55.803 -0.391 0.000 0.761 161 Q CB 1.433 30.062 28.738 -0.181 0.000 1.255 161 Q HN 0.513 nan 8.270 nan 0.000 0.446 162 Y N -0.357 120.040 120.300 0.161 0.000 2.605 162 Y HA 0.706 5.256 4.550 -0.000 0.000 0.343 162 Y C -0.249 175.769 175.900 0.197 0.000 1.036 162 Y CA -1.389 56.876 58.100 0.274 0.000 1.065 162 Y CB 1.650 40.369 38.460 0.431 0.000 1.288 162 Y HN 0.225 nan 8.280 nan 0.000 0.481 163 V N 1.957 122.205 119.914 0.556 0.000 2.495 163 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 163 V C -0.952 175.587 176.094 0.743 0.000 1.031 163 V CA -0.963 61.591 62.300 0.422 0.000 0.871 163 V CB 1.381 33.378 31.823 0.290 0.000 0.988 163 V HN 0.590 nan 8.190 nan 0.000 0.432 164 F N 2.818 122.897 119.950 0.214 0.000 2.402 164 F HA 0.661 5.188 4.527 -0.000 0.000 0.355 164 F C 0.769 176.676 175.800 0.179 0.000 1.123 164 F CA -0.958 57.172 58.000 0.217 0.000 1.021 164 F CB 1.610 40.602 39.000 -0.012 0.000 1.160 164 F HN 0.597 nan 8.300 nan 0.000 0.451 165 A N 3.077 126.117 122.820 0.365 0.000 2.454 165 A HA 0.118 4.437 4.320 -0.000 0.000 0.260 165 A C 0.120 177.809 177.584 0.176 0.000 1.106 165 A CA -0.393 51.798 52.037 0.257 0.000 0.780 165 A CB -0.067 19.080 19.000 0.244 0.000 1.044 165 A HN 0.815 nan 8.150 nan 0.000 0.498 166 D N 1.021 121.513 120.400 0.152 0.000 3.651 166 D HA -0.167 4.473 4.640 -0.000 0.000 0.191 166 D C 0.380 176.718 176.300 0.063 0.000 1.196 166 D CA 1.013 55.084 54.000 0.118 0.000 0.897 166 D CB -0.752 40.108 40.800 0.099 0.000 0.872 166 D HN 0.545 nan 8.370 nan 0.000 0.441 167 C N 1.751 121.090 119.300 0.066 0.000 2.881 167 C HA 0.713 5.173 4.460 -0.000 0.000 0.290 167 C C 1.548 176.609 174.990 0.117 0.000 1.362 167 C CA 0.103 59.097 59.018 -0.040 0.000 1.757 167 C CB -0.605 26.943 27.740 -0.320 0.000 2.265 167 C HN 0.656 nan 8.230 nan 0.000 0.600 168 A N -0.216 122.709 122.820 0.176 0.000 1.757 168 A HA 0.403 4.723 4.320 -0.000 0.000 0.205 168 A C 1.185 178.835 177.584 0.110 0.000 1.791 168 A CA 0.382 52.529 52.037 0.182 0.000 1.282 168 A CB -0.213 18.935 19.000 0.246 0.000 1.297 168 A HN 0.181 nan 8.150 nan 0.000 0.422 169 I N 0.659 121.283 120.570 0.089 0.000 2.641 169 I HA 0.108 4.278 4.170 -0.000 0.000 0.232 169 I C 0.864 177.013 176.117 0.053 0.000 1.060 169 I CA 0.370 61.707 61.300 0.061 0.000 1.417 169 I CB -0.550 37.479 38.000 0.048 0.000 1.227 169 I HN 0.250 nan 8.210 nan 0.000 0.434 170 N N 1.787 120.518 118.700 0.052 0.000 2.434 170 N HA -0.025 4.715 4.740 -0.000 0.000 0.268 170 N C 0.756 176.295 175.510 0.047 0.000 1.256 170 N CA 0.306 53.384 53.050 0.046 0.000 0.914 170 N CB 0.835 39.350 38.487 0.046 0.000 1.088 170 N HN 0.080 nan 8.380 nan 0.000 0.478 171 I N 3.064 123.658 120.570 0.041 0.000 2.206 171 I HA -0.034 4.136 4.170 -0.000 0.000 0.239 171 I C 1.245 177.388 176.117 0.042 0.000 1.078 171 I CA 1.065 62.389 61.300 0.040 0.000 1.367 171 I CB -0.312 37.709 38.000 0.035 0.000 1.078 171 I HN 0.624 nan 8.210 nan 0.000 0.413 172 A N 1.814 124.657 122.820 0.039 0.000 3.105 172 A HA 0.495 4.814 4.320 -0.000 0.000 0.336 172 A C -2.345 175.261 177.584 0.037 0.000 1.042 172 A CA -1.169 50.891 52.037 0.040 0.000 0.851 172 A CB -0.800 18.221 19.000 0.035 0.000 1.068 172 A HN 0.060 nan 8.150 nan 0.000 0.477 173 P HA 0.206 nan 4.420 nan 0.000 0.268 173 P C -0.830 176.487 177.300 0.029 0.000 1.208 173 P CA 0.395 63.516 63.100 0.036 0.000 0.777 173 P CB 0.917 32.643 31.700 0.043 0.000 0.875 174 D N -0.886 119.527 120.400 0.022 0.000 2.506 174 D HA 0.208 4.848 4.640 -0.000 0.000 0.254 174 D C 1.104 177.410 176.300 0.010 0.000 1.089 174 D CA -0.839 53.170 54.000 0.016 0.000 1.050 174 D CB -0.036 40.772 40.800 0.013 0.000 1.221 174 D HN 0.097 nan 8.370 nan 0.000 0.589 175 S N -0.675 115.027 115.700 0.003 0.000 2.381 175 S HA -0.248 4.222 4.470 -0.000 0.000 0.230 175 S C 1.730 176.328 174.600 -0.003 0.000 1.052 175 S CA 1.456 59.653 58.200 -0.004 0.000 1.068 175 S CB -0.398 62.797 63.200 -0.008 0.000 0.918 175 S HN 0.493 nan 8.310 nan 0.000 0.448 176 Q N 1.030 120.830 119.800 0.001 0.000 2.061 176 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 176 Q C 1.850 177.854 176.000 0.006 0.000 0.984 176 Q CA 1.399 57.203 55.803 0.002 0.000 0.846 176 Q CB -0.759 27.981 28.738 0.003 0.000 0.902 176 Q HN 0.544 nan 8.270 nan 0.000 0.421 177 D N 0.294 120.700 120.400 0.011 0.000 2.097 177 D HA -0.125 4.514 4.640 -0.000 0.000 0.195 177 D C 2.028 178.341 176.300 0.021 0.000 0.989 177 D CA 0.543 54.553 54.000 0.018 0.000 0.827 177 D CB -0.133 40.681 40.800 0.023 0.000 0.966 177 D HN 0.100 nan 8.370 nan 0.000 0.456 178 L N 1.044 122.278 121.223 0.018 0.000 2.042 178 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 178 L C 2.523 179.397 176.870 0.008 0.000 1.076 178 L CA 1.343 56.194 54.840 0.018 0.000 0.749 178 L CB -1.560 40.503 42.059 0.007 0.000 0.893 178 L HN -0.032 nan 8.230 nan 0.000 0.432 179 A N -0.656 122.162 122.820 -0.003 0.000 1.940 179 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 179 A C 2.341 179.925 177.584 -0.001 0.000 1.176 179 A CA 1.845 53.876 52.037 -0.010 0.000 0.631 179 A CB -0.439 18.553 19.000 -0.014 0.000 0.814 179 A HN 0.515 nan 8.150 nan 0.000 0.446 180 E N -0.120 120.085 120.200 0.008 0.000 2.008 180 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 180 E C 1.847 178.462 176.600 0.025 0.000 0.986 180 E CA 1.142 57.551 56.400 0.014 0.000 0.807 180 E CB -0.277 29.432 29.700 0.015 0.000 0.766 180 E HN 0.589 nan 8.360 nan 0.000 0.450 181 I N 1.337 121.927 120.570 0.034 0.000 2.229 181 I HA -0.370 3.800 4.170 -0.000 0.000 0.250 181 I C 2.502 178.652 176.117 0.055 0.000 1.096 181 I CA 1.184 62.516 61.300 0.052 0.000 1.358 181 I CB -0.471 37.568 38.000 0.066 0.000 1.047 181 I HN 0.255 nan 8.210 nan 0.000 0.422 182 A N 1.291 124.131 122.820 0.034 0.000 1.832 182 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 182 A C 2.257 179.854 177.584 0.022 0.000 1.200 182 A CA 1.580 53.629 52.037 0.020 0.000 0.610 182 A CB -0.859 18.133 19.000 -0.014 0.000 0.842 182 A HN 0.353 nan 8.150 nan 0.000 0.444 183 I N -0.655 119.922 120.570 0.013 0.000 2.264 183 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 183 I C 2.533 178.668 176.117 0.029 0.000 1.111 183 I CA 1.797 63.105 61.300 0.014 0.000 1.382 183 I CB -0.313 37.691 38.000 0.007 0.000 1.060 183 I HN 0.312 nan 8.210 nan 0.000 0.418 184 E N 0.686 120.908 120.200 0.036 0.000 2.072 184 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 184 E C 2.307 178.946 176.600 0.066 0.000 0.982 184 E CA 1.179 57.606 56.400 0.045 0.000 0.803 184 E CB -0.050 29.676 29.700 0.042 0.000 0.755 184 E HN 0.250 nan 8.360 nan 0.000 0.453 185 S N -0.064 115.683 115.700 0.078 0.000 2.399 185 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 185 S C 1.922 176.588 174.600 0.109 0.000 1.022 185 S CA 0.853 59.118 58.200 0.109 0.000 0.983 185 S CB -0.229 63.049 63.200 0.130 0.000 0.803 185 S HN 0.438 nan 8.310 nan 0.000 0.480 186 A N 2.076 124.944 122.820 0.080 0.000 1.969 186 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 186 A C 1.986 179.616 177.584 0.076 0.000 1.169 186 A CA 1.258 53.338 52.037 0.071 0.000 0.635 186 A CB -0.597 18.427 19.000 0.039 0.000 0.810 186 A HN 0.574 nan 8.150 nan 0.000 0.445 187 N N -0.610 118.132 118.700 0.068 0.000 2.171 187 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 187 N C 1.602 177.165 175.510 0.088 0.000 1.021 187 N CA 1.814 54.902 53.050 0.063 0.000 0.854 187 N CB -0.090 38.424 38.487 0.046 0.000 0.994 187 N HN 0.371 nan 8.380 nan 0.000 0.426 188 T N 1.030 115.651 114.554 0.112 0.000 2.684 188 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 188 T C 1.944 176.796 174.700 0.253 0.000 1.036 188 T CA 1.384 63.582 62.100 0.164 0.000 1.148 188 T CB -0.459 68.513 68.868 0.174 0.000 0.863 188 T HN 0.424 nan 8.240 nan 0.000 0.436 189 A N 1.691 124.641 122.820 0.217 0.000 2.024 189 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 189 A C 2.281 180.003 177.584 0.230 0.000 1.164 189 A CA 1.341 53.519 52.037 0.235 0.000 0.643 189 A CB -0.365 18.737 19.000 0.169 0.000 0.806 189 A HN 0.288 nan 8.150 nan 0.000 0.451 190 K N -0.967 119.526 120.400 0.156 0.000 2.057 190 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 190 K C 2.042 178.698 176.600 0.092 0.000 1.049 190 K CA 1.474 57.824 56.287 0.105 0.000 0.931 190 K CB -0.457 32.081 32.500 0.064 0.000 0.714 190 K HN 0.652 nan 8.250 nan 0.000 0.440 191 M N -0.054 119.589 119.600 0.072 0.000 2.143 191 M HA -0.180 4.300 4.480 -0.000 0.000 0.258 191 M C 0.813 177.028 176.300 -0.141 0.000 1.071 191 M CA 1.736 56.994 55.300 -0.069 0.000 1.088 191 M CB -0.049 32.457 32.600 -0.155 0.000 1.360 191 M HN -0.035 nan 8.290 nan 0.000 0.404 192 F N 0.914 120.876 119.950 0.020 0.000 2.676 192 F HA 0.091 4.618 4.527 -0.000 0.000 0.300 192 F C 0.206 176.009 175.800 0.005 0.000 1.160 192 F CA -0.173 57.829 58.000 0.004 0.000 1.401 192 F CB -0.357 38.636 39.000 -0.010 0.000 1.037 192 F HN 0.168 nan 8.300 nan 0.000 0.522 193 D N 0.977 121.461 120.400 0.139 0.000 2.723 193 D HA -0.213 4.427 4.640 -0.000 0.000 0.236 193 D C -0.095 176.266 176.300 0.102 0.000 1.138 193 D CA 0.695 54.751 54.000 0.093 0.000 0.676 193 D CB -1.321 39.519 40.800 0.066 0.000 1.069 193 D HN 0.279 nan 8.370 nan 0.000 0.430 194 I N -0.012 120.634 120.570 0.126 0.000 2.562 194 I HA 0.235 4.405 4.170 -0.000 0.000 0.301 194 I C 0.682 176.856 176.117 0.095 0.000 1.003 194 I CA -0.907 60.460 61.300 0.111 0.000 1.127 194 I CB 1.853 39.932 38.000 0.133 0.000 1.304 194 I HN -0.276 nan 8.210 nan 0.000 0.446 195 E N 7.189 127.438 120.200 0.082 0.000 2.046 195 E HA 0.332 4.682 4.350 -0.000 0.000 0.279 195 E C -2.425 174.214 176.600 0.065 0.000 0.989 195 E CA -2.240 54.199 56.400 0.064 0.000 0.798 195 E CB 0.683 30.413 29.700 0.050 0.000 1.086 195 E HN 0.108 nan 8.360 nan 0.000 0.399 196 P HA -0.032 nan 4.420 nan 0.000 0.261 196 P C -0.977 176.331 177.300 0.014 0.000 1.165 196 P CA 0.551 63.678 63.100 0.046 0.000 0.759 196 P CB 0.429 32.151 31.700 0.037 0.000 0.772 197 R N 2.188 122.683 120.500 -0.008 0.000 3.039 197 R HA 0.256 4.596 4.340 -0.000 0.000 0.264 197 R C -1.275 174.944 176.300 -0.134 0.000 1.708 197 R CA -0.573 55.489 56.100 -0.062 0.000 1.134 197 R CB 1.024 31.297 30.300 -0.044 0.000 1.386 197 R HN 0.203 nan 8.270 nan 0.000 0.477 198 V N 1.609 121.435 119.914 -0.146 0.000 2.649 198 V HA 0.600 4.720 4.120 -0.000 0.000 0.292 198 V C 0.377 176.277 176.094 -0.323 0.000 1.055 198 V CA -0.420 61.762 62.300 -0.197 0.000 1.023 198 V CB 1.585 33.332 31.823 -0.127 0.000 0.992 198 V HN 0.746 nan 8.190 nan 0.000 0.480 199 A N 6.306 128.889 122.820 -0.394 0.000 2.466 199 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 199 A C -0.349 177.024 177.584 -0.351 0.000 1.234 199 A CA -0.674 51.069 52.037 -0.491 0.000 0.752 199 A CB 0.609 19.280 19.000 -0.547 0.000 1.153 199 A HN 0.675 nan 8.150 nan 0.000 0.458 200 M N 4.022 123.426 119.600 -0.327 0.000 2.350 200 M HA 0.180 4.660 4.480 -0.000 0.000 0.338 200 M C -0.151 176.039 176.300 -0.183 0.000 1.559 200 M CA 0.574 55.751 55.300 -0.206 0.000 1.217 200 M CB -0.973 31.522 32.600 -0.174 0.000 1.808 200 M HN 0.501 nan 8.290 nan 0.000 0.458 201 L N 1.586 122.701 121.223 -0.180 0.000 2.453 201 L HA 0.503 4.843 4.340 -0.000 0.000 0.261 201 L C 0.859 177.646 176.870 -0.139 0.000 1.179 201 L CA -0.020 54.720 54.840 -0.165 0.000 0.813 201 L CB 1.037 42.894 42.059 -0.337 0.000 1.110 201 L HN 0.820 nan 8.230 nan 0.000 0.466 202 S N -0.557 115.073 115.700 -0.115 0.000 2.694 202 S HA 0.382 4.852 4.470 -0.000 0.000 0.273 202 S C -0.467 174.067 174.600 -0.110 0.000 1.180 202 S CA -0.592 57.499 58.200 -0.182 0.000 0.864 202 S CB 0.805 63.808 63.200 -0.328 0.000 1.198 202 S HN 0.434 nan 8.310 nan 0.000 0.499 203 F N 1.955 121.910 119.950 0.008 0.000 2.645 203 F HA 0.687 5.214 4.527 0.000 0.000 0.300 203 F C 0.283 176.088 175.800 0.009 0.000 1.115 203 F CA -0.088 57.916 58.000 0.008 0.000 1.355 203 F CB -0.367 38.636 39.000 0.005 0.000 1.026 203 F HN 0.447 nan 8.300 nan 0.000 0.536 204 S N -1.236 114.433 115.700 -0.052 0.000 2.537 204 S HA 0.596 5.066 4.470 -0.000 0.000 0.271 204 S C -0.789 173.786 174.600 -0.041 0.000 1.148 204 S CA -0.618 57.584 58.200 0.003 0.000 0.868 204 S CB 1.385 64.585 63.200 0.001 0.000 1.115 204 S HN 0.088 nan 8.310 nan 0.000 0.461 205 T N 2.557 117.093 114.554 -0.030 0.000 2.875 205 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 205 T C -0.226 174.462 174.700 -0.021 0.000 0.995 205 T CA -0.909 61.161 62.100 -0.050 0.000 1.060 205 T CB 0.772 69.533 68.868 -0.179 0.000 0.967 205 T HN 0.757 nan 8.240 nan 0.000 0.476 206 K N 2.049 122.478 120.400 0.048 0.000 4.192 206 K HA -0.255 4.065 4.320 -0.000 0.000 0.272 206 K C 1.220 177.825 176.600 0.008 0.000 0.751 206 K CA 0.751 57.067 56.287 0.048 0.000 0.611 206 K CB -1.506 31.039 32.500 0.075 0.000 1.942 206 K HN 1.107 nan 8.250 nan 0.000 0.413 207 G N -1.470 107.328 108.800 -0.003 0.000 2.541 207 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.201 207 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.201 207 G C 1.031 175.934 174.900 0.006 0.000 1.026 207 G CA 0.117 45.216 45.100 -0.002 0.000 0.687 207 G HN 0.339 nan 8.290 nan 0.000 0.492 208 S N 0.828 116.532 115.700 0.007 0.000 2.355 208 S HA -0.070 4.400 4.470 -0.000 0.000 0.318 208 S C 1.641 176.275 174.600 0.057 0.000 1.057 208 S CA 2.558 60.775 58.200 0.028 0.000 1.684 208 S CB -0.709 62.514 63.200 0.038 0.000 1.408 208 S HN 1.974 nan 8.310 nan 0.000 0.465 209 A N 0.740 123.620 122.820 0.100 0.000 2.295 209 A HA 0.643 4.962 4.320 -0.000 0.000 0.318 209 A C -0.114 177.536 177.584 0.108 0.000 1.134 209 A CA -0.392 51.739 52.037 0.157 0.000 0.827 209 A CB 0.702 19.923 19.000 0.367 0.000 1.136 209 A HN 0.379 nan 8.150 nan 0.000 0.493 210 K N 1.508 121.969 120.400 0.102 0.000 2.616 210 K HA 0.451 4.771 4.320 -0.000 0.000 0.241 210 K C -0.849 175.801 176.600 0.083 0.000 0.961 210 K CA -0.115 56.210 56.287 0.064 0.000 0.942 210 K CB 1.503 34.025 32.500 0.036 0.000 1.153 210 K HN 0.929 nan 8.250 nan 0.000 0.452 211 S N 0.337 116.098 115.700 0.101 0.000 2.851 211 S HA 0.350 4.820 4.470 -0.000 0.000 0.313 211 S C 0.479 175.122 174.600 0.072 0.000 1.163 211 S CA -0.808 57.458 58.200 0.110 0.000 0.850 211 S CB 1.134 64.452 63.200 0.197 0.000 1.245 211 S HN 0.370 nan 8.310 nan 0.000 0.558 212 D N 0.783 121.226 120.400 0.071 0.000 2.144 212 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 212 D C 1.510 177.833 176.300 0.039 0.000 0.978 212 D CA 1.347 55.374 54.000 0.045 0.000 0.833 212 D CB -0.251 40.576 40.800 0.045 0.000 0.961 212 D HN 0.566 nan 8.370 nan 0.000 0.470 213 E N 0.155 120.405 120.200 0.082 0.000 2.070 213 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 213 E C 2.273 178.817 176.600 -0.093 0.000 1.004 213 E CA 2.095 58.533 56.400 0.063 0.000 0.805 213 E CB -0.424 29.441 29.700 0.275 0.000 0.744 213 E HN 0.415 nan 8.360 nan 0.000 0.451 214 T N -1.795 112.664 114.554 -0.158 0.000 2.942 214 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 214 T C 1.787 176.419 174.700 -0.114 0.000 1.062 214 T CA 1.033 62.987 62.100 -0.242 0.000 1.139 214 T CB -0.058 68.663 68.868 -0.244 0.000 0.883 214 T HN -0.074 nan 8.240 nan 0.000 0.468 215 E N 1.879 122.045 120.200 -0.056 0.000 2.031 215 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 215 E C 2.151 178.729 176.600 -0.036 0.000 0.994 215 E CA 1.266 57.646 56.400 -0.033 0.000 0.800 215 E CB -0.326 29.368 29.700 -0.010 0.000 0.752 215 E HN 0.633 nan 8.360 nan 0.000 0.447 216 K N 0.053 120.437 120.400 -0.028 0.000 2.032 216 K HA -0.240 4.080 4.320 -0.000 0.000 0.218 216 K C 1.954 178.533 176.600 -0.037 0.000 1.054 216 K CA 2.250 58.524 56.287 -0.022 0.000 0.941 216 K CB -0.420 32.074 32.500 -0.010 0.000 0.720 216 K HN 0.073 nan 8.250 nan 0.000 0.449 217 V N 1.089 120.968 119.914 -0.059 0.000 2.343 217 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 217 V C 2.558 178.609 176.094 -0.072 0.000 1.051 217 V CA 2.017 64.274 62.300 -0.073 0.000 1.036 217 V CB -0.923 30.836 31.823 -0.108 0.000 0.654 217 V HN 0.583 nan 8.190 nan 0.000 0.451 218 A N 0.050 122.829 122.820 -0.069 0.000 1.877 218 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 218 A C 2.014 179.570 177.584 -0.047 0.000 1.186 218 A CA 2.080 54.083 52.037 -0.057 0.000 0.620 218 A CB -0.681 18.291 19.000 -0.047 0.000 0.822 218 A HN 0.534 nan 8.150 nan 0.000 0.443 219 D N 0.109 120.487 120.400 -0.037 0.000 2.117 219 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 219 D C 2.250 178.531 176.300 -0.031 0.000 0.987 219 D CA 1.478 55.461 54.000 -0.028 0.000 0.829 219 D CB -0.534 40.254 40.800 -0.020 0.000 0.961 219 D HN 0.420 nan 8.370 nan 0.000 0.460 220 A N 0.780 123.579 122.820 -0.035 0.000 1.892 220 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 220 A C 2.533 180.089 177.584 -0.045 0.000 1.188 220 A CA 1.790 53.806 52.037 -0.035 0.000 0.631 220 A CB -0.902 18.076 19.000 -0.037 0.000 0.822 220 A HN 0.175 nan 8.150 nan 0.000 0.447 221 V N 0.319 120.196 119.914 -0.062 0.000 2.469 221 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 221 V C 2.484 178.543 176.094 -0.059 0.000 1.064 221 V CA 2.146 64.400 62.300 -0.077 0.000 1.066 221 V CB -0.690 31.074 31.823 -0.099 0.000 0.667 221 V HN 0.440 nan 8.190 nan 0.000 0.461 222 K N 0.201 120.574 120.400 -0.045 0.000 2.001 222 K HA 0.003 4.323 4.320 -0.000 0.000 0.208 222 K C 2.088 178.670 176.600 -0.030 0.000 1.048 222 K CA 1.467 57.734 56.287 -0.035 0.000 0.932 222 K CB -0.495 31.989 32.500 -0.027 0.000 0.715 222 K HN 0.434 nan 8.250 nan 0.000 0.437 223 I N 1.256 121.810 120.570 -0.027 0.000 2.163 223 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 223 I C 2.574 178.677 176.117 -0.023 0.000 1.085 223 I CA 1.413 62.700 61.300 -0.021 0.000 1.347 223 I CB -0.599 37.391 38.000 -0.018 0.000 1.044 223 I HN 0.054 nan 8.210 nan 0.000 0.408 224 A N 0.928 123.730 122.820 -0.030 0.000 1.858 224 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 224 A C 2.370 179.934 177.584 -0.034 0.000 1.190 224 A CA 1.713 53.731 52.037 -0.032 0.000 0.617 224 A CB -0.524 18.450 19.000 -0.043 0.000 0.827 224 A HN 0.312 nan 8.150 nan 0.000 0.443 225 K N -0.784 119.591 120.400 -0.041 0.000 2.147 225 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 225 K C 2.130 178.713 176.600 -0.028 0.000 1.049 225 K CA 1.171 57.434 56.287 -0.040 0.000 0.936 225 K CB -0.064 32.408 32.500 -0.045 0.000 0.722 225 K HN 0.436 nan 8.250 nan 0.000 0.446 226 E N 1.453 121.638 120.200 -0.025 0.000 2.007 226 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 226 E C 1.820 178.411 176.600 -0.015 0.000 0.999 226 E CA 1.489 57.878 56.400 -0.018 0.000 0.811 226 E CB 0.099 29.789 29.700 -0.016 0.000 0.762 226 E HN 0.162 nan 8.360 nan 0.000 0.450 227 K N -0.126 120.265 120.400 -0.015 0.000 1.991 227 K HA -0.078 4.242 4.320 -0.000 0.000 0.212 227 K C 0.869 177.463 176.600 -0.011 0.000 1.049 227 K CA 1.282 57.563 56.287 -0.011 0.000 0.932 227 K CB -0.078 32.417 32.500 -0.009 0.000 0.717 227 K HN 0.010 nan 8.250 nan 0.000 0.441 228 A N 1.422 124.234 122.820 -0.014 0.000 2.969 228 A HA 0.279 4.599 4.320 -0.000 0.000 0.328 228 A C -2.205 175.368 177.584 -0.018 0.000 1.355 228 A CA -1.346 50.682 52.037 -0.014 0.000 1.018 228 A CB 0.501 19.494 19.000 -0.012 0.000 1.159 228 A HN 0.007 nan 8.150 nan 0.000 0.505 229 P HA -0.199 nan 4.420 nan 0.000 0.217 229 P C 0.792 178.081 177.300 -0.018 0.000 1.148 229 P CA 1.530 64.620 63.100 -0.018 0.000 0.828 229 P CB 0.325 32.017 31.700 -0.014 0.000 0.783 230 E N -1.273 118.918 120.200 -0.015 0.000 2.478 230 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 230 E C 0.743 177.333 176.600 -0.016 0.000 1.045 230 E CA 0.008 56.400 56.400 -0.013 0.000 0.868 230 E CB -0.877 28.818 29.700 -0.008 0.000 0.885 230 E HN 0.154 nan 8.360 nan 0.000 0.505 231 L N 2.812 124.023 121.223 -0.019 0.000 2.456 231 L HA 0.132 4.472 4.340 -0.000 0.000 0.277 231 L C -0.620 176.227 176.870 -0.039 0.000 1.124 231 L CA 0.460 55.285 54.840 -0.023 0.000 0.880 231 L CB 0.097 42.142 42.059 -0.023 0.000 1.192 231 L HN 0.012 nan 8.230 nan 0.000 0.463 232 T N 7.412 121.943 114.554 -0.038 0.000 2.800 232 T HA 0.279 4.629 4.350 -0.000 0.000 0.266 232 T C -0.027 174.620 174.700 -0.088 0.000 0.939 232 T CA -0.008 62.060 62.100 -0.054 0.000 1.199 232 T CB -0.584 68.259 68.868 -0.042 0.000 0.899 232 T HN 0.474 nan 8.240 nan 0.000 0.555 233 L N 1.465 122.621 121.223 -0.113 0.000 2.588 233 L HA 0.726 5.066 4.340 -0.000 0.000 0.263 233 L C -1.626 175.117 176.870 -0.213 0.000 0.935 233 L CA -0.652 54.083 54.840 -0.174 0.000 0.891 233 L CB 2.236 44.208 42.059 -0.145 0.000 1.318 233 L HN 0.206 nan 8.230 nan 0.000 0.409 234 D N 1.779 121.970 120.400 -0.349 0.000 2.419 234 D HA 0.801 5.441 4.640 -0.000 0.000 0.234 234 D C -0.898 175.051 176.300 -0.584 0.000 1.014 234 D CA -0.099 53.668 54.000 -0.387 0.000 0.919 234 D CB 2.804 43.391 40.800 -0.356 0.000 1.366 234 D HN 0.996 nan 8.370 nan 0.000 0.490 235 G N 0.271 108.828 108.800 -0.405 0.000 2.563 235 G HA2 0.495 4.455 3.960 -0.000 0.000 0.302 235 G HA3 0.495 4.455 3.960 -0.000 0.000 0.302 235 G C -0.702 174.110 174.900 -0.147 0.000 1.301 235 G CA -0.469 44.426 45.100 -0.342 0.000 0.965 235 G HN 0.570 nan 8.290 nan 0.000 0.480 236 E N 0.576 120.712 120.200 -0.108 0.000 2.513 236 E HA -0.162 4.188 4.350 -0.000 0.000 0.220 236 E C -1.425 175.333 176.600 0.265 0.000 1.242 236 E CA -0.059 56.346 56.400 0.008 0.000 0.719 236 E CB -1.274 28.415 29.700 -0.018 0.000 1.170 236 E HN 0.425 nan 8.360 nan 0.000 0.419 237 F N 0.755 120.626 119.950 -0.132 0.000 2.507 237 F HA 0.417 4.944 4.527 -0.000 0.000 0.327 237 F C 1.275 177.017 175.800 -0.097 0.000 1.068 237 F CA -1.180 56.751 58.000 -0.115 0.000 0.965 237 F CB 1.590 40.507 39.000 -0.139 0.000 1.192 237 F HN 0.130 nan 8.300 nan 0.000 0.476 238 Q N 0.991 120.826 119.800 0.059 0.000 2.199 238 Q HA 0.149 4.489 4.340 -0.000 0.000 0.232 238 Q C 0.546 176.608 176.000 0.104 0.000 0.969 238 Q CA -0.692 55.149 55.803 0.063 0.000 0.925 238 Q CB 1.201 29.962 28.738 0.037 0.000 1.198 238 Q HN 0.679 nan 8.270 nan 0.000 0.494 239 F N 1.560 121.508 119.950 -0.004 0.000 2.126 239 F HA -0.280 4.247 4.527 0.000 0.000 0.299 239 F C 1.420 177.283 175.800 0.104 0.000 1.096 239 F CA 1.901 59.922 58.000 0.034 0.000 1.255 239 F CB 0.013 38.990 39.000 -0.038 0.000 0.997 239 F HN 0.658 nan 8.300 nan 0.000 0.479 240 D N 0.480 120.945 120.400 0.109 0.000 2.177 240 D HA -0.306 4.334 4.640 -0.000 0.000 0.189 240 D C 2.351 178.603 176.300 -0.080 0.000 1.002 240 D CA 1.962 55.984 54.000 0.036 0.000 0.845 240 D CB -0.970 39.837 40.800 0.013 0.000 0.960 240 D HN 0.374 nan 8.370 nan 0.000 0.447 241 A N 1.037 123.757 122.820 -0.166 0.000 1.978 241 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 241 A C 2.300 179.748 177.584 -0.226 0.000 1.170 241 A CA 2.513 54.344 52.037 -0.344 0.000 0.636 241 A CB -0.555 18.009 19.000 -0.728 0.000 0.810 241 A HN 0.308 nan 8.150 nan 0.000 0.448 242 A N -2.287 120.489 122.820 -0.073 0.000 1.975 242 A HA 0.224 4.544 4.320 -0.000 0.000 0.215 242 A C 1.901 179.412 177.584 -0.122 0.000 1.170 242 A CA 1.340 53.374 52.037 -0.005 0.000 0.656 242 A CB -0.396 18.550 19.000 -0.090 0.000 0.821 242 A HN 0.551 nan 8.150 nan 0.000 0.449 243 F N -0.654 119.063 119.950 -0.389 0.000 2.437 243 F HA 0.277 4.804 4.527 -0.000 0.000 0.288 243 F C 0.744 176.470 175.800 -0.125 0.000 1.085 243 F CA 0.623 58.431 58.000 -0.319 0.000 1.430 243 F CB 0.557 39.191 39.000 -0.611 0.000 1.120 243 F HN -0.003 nan 8.300 nan 0.000 0.556 244 V N 2.128 121.925 119.914 -0.194 0.000 2.357 244 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 244 V C -1.897 174.112 176.094 -0.141 0.000 1.018 244 V CA -2.047 60.137 62.300 -0.194 0.000 0.841 244 V CB 1.592 33.380 31.823 -0.059 0.000 0.991 244 V HN -0.048 nan 8.190 nan 0.000 0.437 245 P HA -0.122 nan 4.420 nan 0.000 0.217 245 P C 1.795 179.047 177.300 -0.080 0.000 1.151 245 P CA 1.870 64.910 63.100 -0.099 0.000 0.849 245 P CB 0.279 31.928 31.700 -0.085 0.000 0.787 246 S N -0.501 115.158 115.700 -0.068 0.000 2.351 246 S HA -0.134 4.336 4.470 -0.000 0.000 0.220 246 S C 1.980 176.542 174.600 -0.063 0.000 1.035 246 S CA 1.678 59.847 58.200 -0.053 0.000 1.031 246 S CB -1.440 61.738 63.200 -0.036 0.000 0.928 246 S HN -0.016 nan 8.310 nan 0.000 0.433 247 V N 2.337 122.209 119.914 -0.070 0.000 2.568 247 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 247 V C 2.561 178.574 176.094 -0.136 0.000 1.072 247 V CA 1.428 63.676 62.300 -0.087 0.000 1.084 247 V CB -1.533 30.243 31.823 -0.078 0.000 0.676 247 V HN 0.529 nan 8.190 nan 0.000 0.469 248 A N 1.368 124.101 122.820 -0.145 0.000 1.858 248 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 248 A C 2.318 179.815 177.584 -0.145 0.000 1.190 248 A CA 1.914 53.841 52.037 -0.183 0.000 0.617 248 A CB -0.495 18.427 19.000 -0.130 0.000 0.827 248 A HN 0.758 nan 8.150 nan 0.000 0.443 249 E N -0.846 119.297 120.200 -0.094 0.000 2.106 249 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 249 E C 1.814 178.372 176.600 -0.071 0.000 0.984 249 E CA 1.049 57.407 56.400 -0.070 0.000 0.806 249 E CB -0.227 29.443 29.700 -0.049 0.000 0.750 249 E HN 0.348 nan 8.360 nan 0.000 0.458 250 K N 1.420 121.775 120.400 -0.075 0.000 1.967 250 K HA -0.055 4.265 4.320 -0.000 0.000 0.212 250 K C 2.124 178.675 176.600 -0.081 0.000 1.044 250 K CA 1.375 57.623 56.287 -0.066 0.000 0.942 250 K CB -0.229 32.236 32.500 -0.058 0.000 0.726 250 K HN 0.087 nan 8.250 nan 0.000 0.440 251 K N -0.367 119.964 120.400 -0.114 0.000 2.283 251 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 251 K C 0.248 176.752 176.600 -0.159 0.000 1.048 251 K CA 0.841 57.046 56.287 -0.137 0.000 0.948 251 K CB 0.246 32.642 32.500 -0.173 0.000 0.742 251 K HN 0.161 nan 8.250 nan 0.000 0.458 252 A N 1.565 124.280 122.820 -0.176 0.000 2.881 252 A HA 0.190 4.510 4.320 -0.000 0.000 0.265 252 A C -2.750 174.782 177.584 -0.087 0.000 1.297 252 A CA -1.095 50.860 52.037 -0.138 0.000 0.989 252 A CB 0.170 19.053 19.000 -0.196 0.000 1.421 252 A HN -0.085 nan 8.150 nan 0.000 0.688 253 P HA 0.377 nan 4.420 nan 0.000 0.293 253 P C -0.447 176.852 177.300 -0.003 0.000 1.298 253 P CA 0.512 63.594 63.100 -0.030 0.000 0.757 253 P CB 0.274 31.956 31.700 -0.030 0.000 1.262 254 D N -2.328 118.073 120.400 0.003 0.000 2.746 254 D HA -0.106 4.534 4.640 -0.000 0.000 0.241 254 D C -0.570 175.747 176.300 0.029 0.000 1.140 254 D CA 1.324 55.330 54.000 0.010 0.000 0.707 254 D CB -1.708 39.095 40.800 0.004 0.000 1.034 254 D HN 0.437 nan 8.370 nan 0.000 0.423 255 S N -1.085 114.641 115.700 0.043 0.000 2.543 255 S HA 0.324 4.794 4.470 -0.000 0.000 0.273 255 S C 0.877 175.508 174.600 0.052 0.000 1.152 255 S CA -0.691 57.555 58.200 0.076 0.000 0.910 255 S CB 1.517 64.841 63.200 0.206 0.000 1.105 255 S HN 0.103 nan 8.310 nan 0.000 0.465 256 E N 2.170 122.377 120.200 0.012 0.000 2.097 256 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 256 E C 0.283 176.882 176.600 -0.002 0.000 1.000 256 E CA 1.102 57.495 56.400 -0.011 0.000 0.804 256 E CB -0.050 29.625 29.700 -0.042 0.000 0.740 256 E HN 0.509 nan 8.360 nan 0.000 0.454 257 I N 2.207 122.783 120.570 0.009 0.000 2.406 257 I HA -0.015 4.155 4.170 -0.000 0.000 0.293 257 I C 0.246 176.435 176.117 0.120 0.000 1.101 257 I CA 0.441 61.767 61.300 0.043 0.000 1.334 257 I CB 0.264 38.270 38.000 0.011 0.000 1.421 257 I HN -0.059 nan 8.210 nan 0.000 0.513 258 K N 4.868 125.290 120.400 0.036 0.000 2.997 258 K HA 0.310 4.630 4.320 -0.000 0.000 0.249 258 K C 1.006 177.590 176.600 -0.027 0.000 1.284 258 K CA -0.152 56.139 56.287 0.007 0.000 1.245 258 K CB 0.254 32.749 32.500 -0.009 0.000 1.670 258 K HN 0.868 nan 8.250 nan 0.000 0.385 259 G N 2.907 111.694 108.800 -0.021 0.000 2.283 259 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 259 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 259 G C -0.075 174.758 174.900 -0.112 0.000 1.029 259 G CA 0.777 45.827 45.100 -0.084 0.000 0.840 259 G HN 0.706 nan 8.290 nan 0.000 0.505 260 D N -1.228 119.130 120.400 -0.069 0.000 2.804 260 D HA 0.541 5.181 4.640 -0.000 0.000 0.308 260 D C 0.787 177.064 176.300 -0.039 0.000 1.371 260 D CA 0.212 54.183 54.000 -0.048 0.000 0.823 260 D CB -0.001 40.786 40.800 -0.021 0.000 1.126 260 D HN 0.758 nan 8.370 nan 0.000 0.467 261 A N 1.080 123.815 122.820 -0.142 0.000 2.388 261 A HA 0.421 4.741 4.320 -0.000 0.000 0.257 261 A C 0.831 178.291 177.584 -0.207 0.000 1.095 261 A CA -0.481 51.353 52.037 -0.338 0.000 0.791 261 A CB 0.066 18.615 19.000 -0.752 0.000 1.029 261 A HN 0.514 nan 8.150 nan 0.000 0.489 262 N N 0.214 118.896 118.700 -0.030 0.000 2.184 262 N HA 0.298 5.038 4.740 -0.000 0.000 0.234 262 N C -1.186 174.617 175.510 0.487 0.000 1.282 262 N CA -0.264 53.089 53.050 0.505 0.000 0.877 262 N CB 1.060 39.813 38.487 0.443 0.000 1.184 262 N HN 0.218 nan 8.380 nan 0.000 0.510 263 V N 1.843 121.842 119.914 0.143 0.000 2.555 263 V HA 0.352 4.472 4.120 -0.000 0.000 0.283 263 V C -1.575 174.553 176.094 0.056 0.000 1.020 263 V CA -0.590 61.858 62.300 0.247 0.000 0.883 263 V CB 0.537 32.426 31.823 0.110 0.000 1.030 263 V HN 0.111 nan 8.190 nan 0.000 0.448 264 F N 3.674 123.670 119.950 0.078 0.000 2.334 264 F HA 0.498 5.025 4.527 -0.000 0.000 0.367 264 F C 0.335 176.141 175.800 0.011 0.000 1.115 264 F CA -1.105 56.844 58.000 -0.085 0.000 1.116 264 F CB 1.490 40.302 39.000 -0.314 0.000 1.230 264 F HN 0.170 nan 8.300 nan 0.000 0.484 265 V N 5.290 125.257 119.914 0.089 0.000 2.372 265 V HA 0.123 4.243 4.120 -0.000 0.000 0.261 265 V C 0.186 176.346 176.094 0.110 0.000 1.055 265 V CA -0.508 61.877 62.300 0.141 0.000 0.930 265 V CB -0.593 31.258 31.823 0.046 0.000 1.031 265 V HN 0.359 nan 8.190 nan 0.000 0.479 266 F N 7.652 127.597 119.950 -0.007 0.000 2.450 266 F HA 0.309 4.836 4.527 -0.000 0.000 0.339 266 F C -0.492 175.307 175.800 -0.003 0.000 1.146 266 F CA -1.901 56.090 58.000 -0.015 0.000 1.267 266 F CB 0.352 39.334 39.000 -0.029 0.000 1.178 266 F HN 0.334 nan 8.300 nan 0.000 0.585 267 P HA -0.014 nan 4.420 nan 0.000 0.227 267 P C -0.318 177.043 177.300 0.102 0.000 1.161 267 P CA 0.834 63.981 63.100 0.079 0.000 0.788 267 P CB 0.478 32.197 31.700 0.032 0.000 0.822 268 S N -2.053 113.733 115.700 0.143 0.000 2.615 268 S HA 0.258 4.728 4.470 -0.000 0.000 0.269 268 S C 0.343 175.001 174.600 0.096 0.000 1.161 268 S CA -0.774 57.489 58.200 0.105 0.000 0.817 268 S CB 0.783 64.037 63.200 0.090 0.000 1.131 268 S HN -0.104 nan 8.310 nan 0.000 0.467 269 L N 1.352 122.613 121.223 0.063 0.000 2.141 269 L HA 0.157 4.497 4.340 -0.000 0.000 0.209 269 L C 2.287 179.170 176.870 0.021 0.000 1.094 269 L CA 1.914 56.777 54.840 0.038 0.000 0.763 269 L CB -0.893 41.190 42.059 0.040 0.000 0.908 269 L HN 0.885 nan 8.230 nan 0.000 0.437 270 E N -0.536 119.685 120.200 0.035 0.000 2.106 270 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 270 E C 2.129 178.744 176.600 0.024 0.000 0.984 270 E CA 1.061 57.474 56.400 0.022 0.000 0.806 270 E CB -0.217 29.501 29.700 0.030 0.000 0.750 270 E HN 0.661 nan 8.360 nan 0.000 0.458 271 A N 0.949 123.816 122.820 0.079 0.000 1.930 271 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 271 A C 2.364 180.017 177.584 0.115 0.000 1.176 271 A CA 1.381 53.515 52.037 0.161 0.000 0.632 271 A CB -0.651 18.509 19.000 0.266 0.000 0.819 271 A HN 0.330 nan 8.150 nan 0.000 0.445 272 G N -0.345 108.401 108.800 -0.090 0.000 2.430 272 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 272 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 272 G C 1.499 176.129 174.900 -0.451 0.000 1.146 272 G CA 0.930 45.606 45.100 -0.707 0.000 0.793 272 G HN 0.560 nan 8.290 nan 0.000 0.537 273 N N 0.838 119.418 118.700 -0.200 0.000 2.173 273 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 273 N C 2.266 177.602 175.510 -0.289 0.000 1.025 273 N CA 0.662 53.629 53.050 -0.138 0.000 0.852 273 N CB -0.101 38.357 38.487 -0.048 0.000 0.998 273 N HN 0.304 nan 8.380 nan 0.000 0.427 274 I N 0.852 121.299 120.570 -0.205 0.000 2.361 274 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 274 I C 2.497 178.470 176.117 -0.239 0.000 1.133 274 I CA 0.996 62.172 61.300 -0.207 0.000 1.413 274 I CB -0.657 37.278 38.000 -0.109 0.000 1.073 274 I HN 0.201 nan 8.210 nan 0.000 0.424 275 G N 1.371 110.043 108.800 -0.214 0.000 2.433 275 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.216 275 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.216 275 G C 1.598 176.426 174.900 -0.121 0.000 1.186 275 G CA 1.098 46.115 45.100 -0.138 0.000 0.779 275 G HN 0.528 nan 8.290 nan 0.000 0.543 276 Y N 1.111 121.257 120.300 -0.257 0.000 2.293 276 Y HA 0.147 4.697 4.550 -0.000 0.000 0.291 276 Y C 2.481 178.207 175.900 -0.290 0.000 1.137 276 Y CA 1.561 59.481 58.100 -0.300 0.000 1.202 276 Y CB -0.275 37.799 38.460 -0.643 0.000 0.990 276 Y HN 0.122 nan 8.280 nan 0.000 0.537 277 K N 0.571 120.359 120.400 -1.018 0.000 2.148 277 K HA -0.028 4.291 4.320 -0.000 0.000 0.204 277 K C 2.005 178.394 176.600 -0.352 0.000 1.050 277 K CA 1.600 57.415 56.287 -0.786 0.000 0.942 277 K CB -0.148 31.889 32.500 -0.771 0.000 0.724 277 K HN 0.429 nan 8.250 nan 0.000 0.446 278 I N 0.726 121.131 120.570 -0.275 0.000 2.406 278 I HA -0.179 3.991 4.170 -0.000 0.000 0.249 278 I C 2.399 178.428 176.117 -0.146 0.000 1.122 278 I CA 0.599 61.794 61.300 -0.175 0.000 1.431 278 I CB -0.244 37.661 38.000 -0.158 0.000 1.087 278 I HN 0.100 nan 8.210 nan 0.000 0.424 279 A N 0.164 122.878 122.820 -0.175 0.000 1.972 279 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 279 A C 2.254 179.801 177.584 -0.062 0.000 1.169 279 A CA 1.831 53.747 52.037 -0.202 0.000 0.635 279 A CB -0.546 18.240 19.000 -0.356 0.000 0.810 279 A HN 0.530 nan 8.150 nan 0.000 0.446 280 Q N -1.100 118.666 119.800 -0.056 0.000 1.961 280 Q HA -0.123 4.217 4.340 -0.000 0.000 0.197 280 Q C 2.129 178.150 176.000 0.035 0.000 0.977 280 Q CA 1.061 56.889 55.803 0.042 0.000 0.830 280 Q CB -0.099 28.662 28.738 0.038 0.000 0.896 280 Q HN 0.380 nan 8.270 nan 0.000 0.437 281 R N 0.015 120.501 120.500 -0.024 0.000 2.189 281 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 281 R C 1.856 178.153 176.300 -0.004 0.000 1.092 281 R CA 0.960 57.050 56.100 -0.016 0.000 0.989 281 R CB -0.085 30.188 30.300 -0.045 0.000 0.876 281 R HN 0.373 nan 8.270 nan 0.000 0.457 282 L N -2.863 118.357 121.223 -0.004 0.000 2.433 282 L HA 0.250 4.590 4.340 -0.000 0.000 0.200 282 L C 1.889 178.791 176.870 0.053 0.000 1.059 282 L CA 0.816 55.661 54.840 0.008 0.000 0.835 282 L CB -0.431 41.618 42.059 -0.016 0.000 1.076 282 L HN 0.227 nan 8.230 nan 0.000 0.481 283 G N -0.339 108.518 108.800 0.094 0.000 2.848 283 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.208 283 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.208 283 G C 0.358 175.430 174.900 0.287 0.000 1.152 283 G CA -0.146 45.094 45.100 0.234 0.000 0.789 283 G HN 0.502 nan 8.290 nan 0.000 0.531 284 N N -0.730 118.066 118.700 0.159 0.000 2.705 284 N HA -0.161 4.579 4.740 -0.000 0.000 0.255 284 N C -0.761 174.779 175.510 0.050 0.000 1.008 284 N CA 0.918 54.014 53.050 0.077 0.000 0.742 284 N CB -1.448 37.046 38.487 0.012 0.000 0.906 284 N HN 0.312 nan 8.380 nan 0.000 0.541 285 F N 0.880 120.820 119.950 -0.017 0.000 2.425 285 F HA 0.289 4.816 4.527 -0.000 0.000 0.331 285 F C 1.258 177.047 175.800 -0.018 0.000 1.085 285 F CA -0.687 57.298 58.000 -0.024 0.000 1.028 285 F CB 1.061 40.029 39.000 -0.054 0.000 1.177 285 F HN -0.090 nan 8.300 nan 0.000 0.487 286 E N 1.684 121.965 120.200 0.134 0.000 2.259 286 E HA 0.568 4.918 4.350 -0.000 0.000 0.281 286 E C -0.927 175.744 176.600 0.117 0.000 1.027 286 E CA -0.580 55.880 56.400 0.099 0.000 0.838 286 E CB 1.223 30.952 29.700 0.047 0.000 1.066 286 E HN 0.553 nan 8.360 nan 0.000 0.401 287 A N 3.117 126.019 122.820 0.136 0.000 2.311 287 A HA 0.353 4.673 4.320 -0.000 0.000 0.306 287 A C -0.588 177.079 177.584 0.138 0.000 1.189 287 A CA -0.677 51.447 52.037 0.144 0.000 0.791 287 A CB 1.054 20.205 19.000 0.252 0.000 1.172 287 A HN 0.433 nan 8.150 nan 0.000 0.481 288 V N 3.680 123.632 119.914 0.063 0.000 2.405 288 V HA 0.373 4.493 4.120 -0.000 0.000 0.264 288 V C 1.517 177.481 176.094 -0.217 0.000 1.048 288 V CA 0.591 62.913 62.300 0.037 0.000 0.966 288 V CB 0.280 32.157 31.823 0.090 0.000 1.015 288 V HN 1.216 nan 8.190 nan 0.000 0.477 289 G N 8.179 116.842 108.800 -0.228 0.000 3.483 289 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.255 289 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.255 289 G C -2.040 172.223 174.900 -1.062 0.000 1.284 289 G CA -0.557 44.226 45.100 -0.528 0.000 0.913 289 G HN 0.639 nan 8.290 nan 0.000 0.633 290 P HA 0.088 nan 4.420 nan 0.000 0.261 290 P C -0.309 176.754 177.300 -0.395 0.000 1.203 290 P CA 0.594 63.195 63.100 -0.831 0.000 0.767 290 P CB 0.275 31.768 31.700 -0.346 0.000 0.785 291 I N 4.951 125.334 120.570 -0.312 0.000 2.330 291 I HA 0.209 4.379 4.170 -0.000 0.000 0.286 291 I C 1.035 177.118 176.117 -0.056 0.000 1.025 291 I CA -0.970 60.258 61.300 -0.119 0.000 1.197 291 I CB 0.830 38.813 38.000 -0.028 0.000 1.358 291 I HN 0.145 nan 8.210 nan 0.000 0.467 292 L N 6.724 127.920 121.223 -0.044 0.000 2.479 292 L HA 0.170 4.510 4.340 -0.000 0.000 0.270 292 L C 0.309 177.181 176.870 0.004 0.000 1.236 292 L CA 0.197 55.027 54.840 -0.017 0.000 0.823 292 L CB 0.305 42.347 42.059 -0.027 0.000 1.098 292 L HN 0.653 nan 8.230 nan 0.000 0.500 293 Q N -0.026 119.782 119.800 0.014 0.000 2.482 293 Q HA 0.518 4.858 4.340 -0.000 0.000 0.286 293 Q C 0.110 176.120 176.000 0.017 0.000 1.007 293 Q CA -0.396 55.421 55.803 0.023 0.000 0.801 293 Q CB 1.902 30.668 28.738 0.045 0.000 1.455 293 Q HN 0.740 nan 8.270 nan 0.000 0.398 294 G N 0.372 109.181 108.800 0.015 0.000 2.162 294 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 294 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 294 G C -0.145 174.756 174.900 0.002 0.000 0.976 294 G CA 0.436 45.543 45.100 0.010 0.000 0.655 294 G HN 0.426 nan 8.290 nan 0.000 0.533 295 L N -0.260 120.960 121.223 -0.005 0.000 2.454 295 L HA 0.362 4.702 4.340 -0.000 0.000 0.256 295 L C 1.690 178.557 176.870 -0.006 0.000 1.136 295 L CA -0.957 53.876 54.840 -0.011 0.000 0.804 295 L CB 0.302 42.347 42.059 -0.022 0.000 1.181 295 L HN -0.044 nan 8.230 nan 0.000 0.469 296 N N 0.452 119.152 118.700 -0.000 0.000 2.244 296 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 296 N C -0.200 175.315 175.510 0.009 0.000 1.016 296 N CA 1.260 54.317 53.050 0.013 0.000 0.866 296 N CB 0.125 38.635 38.487 0.038 0.000 0.980 296 N HN 0.420 nan 8.380 nan 0.000 0.430 297 M N -0.571 119.030 119.600 0.001 0.000 2.446 297 M HA 0.356 4.836 4.480 -0.000 0.000 0.294 297 M C -2.638 173.643 176.300 -0.032 0.000 1.158 297 M CA -1.858 53.435 55.300 -0.012 0.000 0.899 297 M CB 2.709 35.309 32.600 0.000 0.000 1.687 297 M HN -0.296 nan 8.290 nan 0.000 0.455 298 P HA 0.114 nan 4.420 nan 0.000 0.261 298 P C -1.254 175.998 177.300 -0.079 0.000 1.183 298 P CA -0.020 63.045 63.100 -0.059 0.000 0.761 298 P CB 0.212 31.871 31.700 -0.069 0.000 0.785 299 V N 4.884 124.752 119.914 -0.077 0.000 2.655 299 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 299 V C -0.350 175.692 176.094 -0.087 0.000 1.082 299 V CA -0.556 61.688 62.300 -0.095 0.000 0.899 299 V CB 1.950 33.720 31.823 -0.089 0.000 1.014 299 V HN 0.487 nan 8.190 nan 0.000 0.429 300 N N 2.236 120.875 118.700 -0.102 0.000 2.380 300 N HA 0.527 5.267 4.740 -0.000 0.000 0.290 300 N C -1.437 174.027 175.510 -0.077 0.000 1.236 300 N CA -0.571 52.427 53.050 -0.086 0.000 0.780 300 N CB 2.938 41.374 38.487 -0.085 0.000 1.438 300 N HN 0.838 nan 8.380 nan 0.000 0.491 301 D N 0.477 120.839 120.400 -0.064 0.000 2.502 301 D HA 0.451 5.091 4.640 -0.000 0.000 0.249 301 D C -0.740 175.540 176.300 -0.032 0.000 1.092 301 D CA -0.448 53.529 54.000 -0.039 0.000 0.839 301 D CB 1.107 41.892 40.800 -0.024 0.000 1.264 301 D HN 0.256 nan 8.370 nan 0.000 0.511 302 L N 1.909 123.130 121.223 -0.003 0.000 2.416 302 L HA 0.469 4.809 4.340 -0.000 0.000 0.262 302 L C 0.454 177.340 176.870 0.027 0.000 1.093 302 L CA -0.931 53.915 54.840 0.011 0.000 0.801 302 L CB 1.584 43.663 42.059 0.034 0.000 1.191 302 L HN 0.337 nan 8.230 nan 0.000 0.459 303 S N 0.219 115.938 115.700 0.032 0.000 2.480 303 S HA 0.434 4.904 4.470 -0.000 0.000 0.286 303 S C -0.078 174.547 174.600 0.042 0.000 1.180 303 S CA -0.806 57.420 58.200 0.045 0.000 1.075 303 S CB 0.547 63.782 63.200 0.058 0.000 0.996 303 S HN 0.409 nan 8.310 nan 0.000 0.487 304 R N 2.093 122.617 120.500 0.039 0.000 2.758 304 R HA 0.330 4.670 4.340 -0.000 0.000 0.263 304 R C 1.520 177.837 176.300 0.028 0.000 1.010 304 R CA 1.411 57.527 56.100 0.026 0.000 1.114 304 R CB -0.281 30.029 30.300 0.017 0.000 0.985 304 R HN 1.028 nan 8.270 nan 0.000 0.439 305 G N 0.490 109.303 108.800 0.022 0.000 2.221 305 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 305 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 305 G C 0.397 175.315 174.900 0.030 0.000 1.041 305 G CA 0.239 45.353 45.100 0.024 0.000 0.807 305 G HN 0.825 nan 8.290 nan 0.000 0.502 306 C N -1.447 117.872 119.300 0.032 0.000 2.517 306 C HA 0.818 5.278 4.460 -0.000 0.000 0.357 306 C C 0.969 175.976 174.990 0.030 0.000 1.485 306 C CA -1.337 57.702 59.018 0.035 0.000 2.148 306 C CB 0.985 28.748 27.740 0.038 0.000 2.019 306 C HN 0.594 nan 8.230 nan 0.000 0.576 307 N N -0.458 118.260 118.700 0.029 0.000 2.489 307 N HA 0.397 5.137 4.740 -0.000 0.000 0.284 307 N C 0.804 176.327 175.510 0.022 0.000 1.158 307 N CA 0.243 53.305 53.050 0.021 0.000 0.965 307 N CB 1.943 40.440 38.487 0.018 0.000 1.195 307 N HN 0.864 nan 8.380 nan 0.000 0.506 308 A N 1.706 124.534 122.820 0.013 0.000 2.014 308 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 308 A C 1.749 179.351 177.584 0.030 0.000 1.163 308 A CA 1.117 53.164 52.037 0.018 0.000 0.652 308 A CB -0.292 18.709 19.000 0.002 0.000 0.808 308 A HN 0.873 nan 8.150 nan 0.000 0.449 309 E N -0.364 119.838 120.200 0.003 0.000 2.230 309 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 309 E C 0.805 177.408 176.600 0.005 0.000 0.987 309 E CA 0.598 56.987 56.400 -0.018 0.000 0.841 309 E CB -0.002 29.651 29.700 -0.078 0.000 0.783 309 E HN 0.489 nan 8.360 nan 0.000 0.481 310 D N 0.151 120.556 120.400 0.008 0.000 2.144 310 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 310 D C 2.005 178.318 176.300 0.022 0.000 0.984 310 D CA 0.845 54.846 54.000 0.003 0.000 0.834 310 D CB 0.070 40.883 40.800 0.021 0.000 0.955 310 D HN 0.101 nan 8.370 nan 0.000 0.465 311 V N 0.596 120.549 119.914 0.065 0.000 2.295 311 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 311 V C 2.232 178.402 176.094 0.127 0.000 1.049 311 V CA 1.405 63.772 62.300 0.112 0.000 1.024 311 V CB -0.824 31.082 31.823 0.138 0.000 0.648 311 V HN 0.184 nan 8.190 nan 0.000 0.447 312 Y N 1.876 122.164 120.300 -0.020 0.000 2.114 312 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 312 Y C 2.636 178.468 175.900 -0.113 0.000 1.165 312 Y CA 2.283 60.354 58.100 -0.048 0.000 1.148 312 Y CB -0.184 38.224 38.460 -0.085 0.000 0.972 312 Y HN 0.292 nan 8.280 nan 0.000 0.504 313 N N 0.274 118.987 118.700 0.020 0.000 2.171 313 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 313 N C 2.020 177.441 175.510 -0.149 0.000 1.021 313 N CA 1.263 54.145 53.050 -0.279 0.000 0.854 313 N CB -0.563 37.417 38.487 -0.846 0.000 0.994 313 N HN 0.413 nan 8.380 nan 0.000 0.426 314 L N 1.067 122.248 121.223 -0.069 0.000 2.079 314 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 314 L C 2.241 179.075 176.870 -0.059 0.000 1.081 314 L CA 1.099 55.920 54.840 -0.030 0.000 0.752 314 L CB -0.386 41.657 42.059 -0.027 0.000 0.896 314 L HN 0.111 nan 8.230 nan 0.000 0.433 315 A N -0.081 122.699 122.820 -0.066 0.000 1.902 315 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 315 A C 2.166 179.679 177.584 -0.119 0.000 1.181 315 A CA 1.395 53.377 52.037 -0.092 0.000 0.623 315 A CB -0.652 18.362 19.000 0.024 0.000 0.818 315 A HN 0.419 nan 8.150 nan 0.000 0.443 316 L N -0.580 120.556 121.223 -0.146 0.000 1.989 316 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 316 L C 2.568 179.405 176.870 -0.055 0.000 1.071 316 L CA 1.605 56.382 54.840 -0.105 0.000 0.749 316 L CB -0.568 41.456 42.059 -0.059 0.000 0.890 316 L HN 0.396 nan 8.230 nan 0.000 0.431 317 I N -0.567 119.997 120.570 -0.009 0.000 2.163 317 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 317 I C 2.504 178.586 176.117 -0.059 0.000 1.085 317 I CA 1.790 63.082 61.300 -0.013 0.000 1.347 317 I CB -0.557 37.505 38.000 0.103 0.000 1.044 317 I HN 0.322 nan 8.210 nan 0.000 0.408 318 T N 0.741 115.255 114.554 -0.067 0.000 2.746 318 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 318 T C 2.007 176.652 174.700 -0.092 0.000 1.039 318 T CA 1.399 63.445 62.100 -0.090 0.000 1.142 318 T CB -0.330 68.458 68.868 -0.133 0.000 0.866 318 T HN 0.490 nan 8.240 nan 0.000 0.444 319 A N 1.243 124.007 122.820 -0.093 0.000 2.015 319 A HA 0.260 4.580 4.320 -0.000 0.000 0.219 319 A C 2.597 180.136 177.584 -0.074 0.000 1.163 319 A CA 1.589 53.578 52.037 -0.081 0.000 0.646 319 A CB -0.909 18.045 19.000 -0.077 0.000 0.806 319 A HN 0.504 nan 8.150 nan 0.000 0.448 320 A N -0.412 122.356 122.820 -0.086 0.000 1.873 320 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 320 A C 2.075 179.607 177.584 -0.087 0.000 1.186 320 A CA 1.494 53.471 52.037 -0.099 0.000 0.616 320 A CB -0.606 18.300 19.000 -0.156 0.000 0.823 320 A HN 0.615 nan 8.150 nan 0.000 0.442 321 Q N -0.594 119.157 119.800 -0.081 0.000 2.234 321 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 321 Q C 2.267 178.239 176.000 -0.048 0.000 0.980 321 Q CA 1.251 57.020 55.803 -0.057 0.000 0.869 321 Q CB -0.353 28.358 28.738 -0.044 0.000 0.912 321 Q HN 0.707 nan 8.270 nan 0.000 0.436 322 A N 0.714 123.502 122.820 -0.053 0.000 1.898 322 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 322 A C 1.285 178.846 177.584 -0.038 0.000 1.183 322 A CA 0.166 52.176 52.037 -0.045 0.000 0.622 322 A CB -0.387 18.583 19.000 -0.050 0.000 0.824 322 A HN 0.189 nan 8.150 nan 0.000 0.444 323 L N 0.000 121.198 121.223 -0.042 0.000 2.949 323 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 323 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 323 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502