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 1duv_1_H DATA FIRST_RESID 1 DATA SEQUENCE SGFYHKHFLK LLDFTPAELN SLLQLAAKLK ADKKSGKEEA KLTGKNIALI DATA SEQUENCE FEKDSTRTRC SFEVAAYDQG ARVTYLGPSG SQIGHKESIK DTARVLGRMY DATA SEQUENCE DGIQYRGYGQ EIVETLAEYA SVPVWNGLTN EFHPTQLLAD LLTMQEHLPG DATA SEQUENCE KAFNEMTLVY AGDARNNMGN SMLEAAALTG LDLRLVAPQA CWPEAALVTE DATA SEQUENCE CRALAQQNGG NITLTEDVAK GVEGADFIYT DVWVSMGEAK EKWAERIALL DATA SEQUENCE REYQVNSKMM QLTGNPEVKF LHCLPAFHDD QTTLGKKMAE EFGLHGGMEV DATA SEQUENCE TDEVFESAAS IVFDQAENRM HTIKAVMVAT LSK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.563 174.600 -0.062 0.000 1.055 1 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 1 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 2 G N 0.900 109.614 108.800 -0.144 0.000 2.352 2 G HA2 0.110 4.071 3.960 0.001 0.000 0.324 2 G HA3 0.110 4.071 3.960 0.001 0.000 0.324 2 G C -0.551 174.176 174.900 -0.287 0.000 1.249 2 G CA -0.158 44.837 45.100 -0.176 0.000 1.053 2 G HN 0.279 nan 8.290 nan 0.000 0.492 3 F N -0.968 119.121 119.950 0.232 0.000 2.637 3 F HA 0.380 4.908 4.527 0.001 0.000 0.284 3 F C 1.096 177.040 175.800 0.240 0.000 1.105 3 F CA -0.124 58.030 58.000 0.257 0.000 1.356 3 F CB -0.056 39.041 39.000 0.160 0.000 1.096 3 F HN 0.443 nan 8.300 nan 0.000 0.616 4 Y N 2.490 122.926 120.300 0.228 0.000 2.865 4 Y HA -0.095 4.456 4.550 0.001 0.000 0.338 4 Y C 1.006 176.994 175.900 0.147 0.000 1.269 4 Y CA 0.525 58.691 58.100 0.110 0.000 1.585 4 Y CB -0.959 37.487 38.460 -0.022 0.000 1.224 4 Y HN 0.335 nan 8.280 nan 0.000 0.554 5 H N 2.329 121.135 119.070 -0.441 0.000 2.958 5 H HA -0.217 4.339 4.556 0.001 0.000 0.274 5 H C -0.102 175.114 175.328 -0.185 0.000 1.184 5 H CA 0.500 56.324 56.048 -0.374 0.000 1.143 5 H CB -0.342 29.125 29.762 -0.491 0.000 1.297 5 H HN 0.398 nan 8.280 nan 0.000 0.356 6 K N 1.075 121.542 120.400 0.113 0.000 2.118 6 K HA 0.314 4.635 4.320 0.001 0.000 0.254 6 K C 0.514 177.224 176.600 0.183 0.000 0.961 6 K CA -0.608 55.734 56.287 0.091 0.000 0.876 6 K CB 0.985 33.642 32.500 0.261 0.000 1.077 6 K HN 0.201 nan 8.250 nan 0.000 0.440 7 H N 0.372 119.589 119.070 0.245 0.000 2.581 7 H HA 0.202 4.759 4.556 0.001 0.000 0.369 7 H C -0.586 175.090 175.328 0.581 0.000 1.351 7 H CA -0.048 56.151 56.048 0.250 0.000 1.434 7 H CB 0.497 30.311 29.762 0.087 0.000 1.558 7 H HN 0.378 nan 8.280 nan 0.000 0.608 8 F N 1.912 122.207 119.950 0.574 0.000 2.809 8 F HA 0.212 4.740 4.527 0.001 0.000 0.369 8 F C -0.247 175.801 175.800 0.413 0.000 1.225 8 F CA -0.292 58.065 58.000 0.595 0.000 1.201 8 F CB -0.212 39.126 39.000 0.564 0.000 1.527 8 F HN 0.293 nan 8.300 nan 0.000 0.565 9 L N 3.042 124.287 121.223 0.037 0.000 2.408 9 L HA 0.264 4.605 4.340 0.001 0.000 0.215 9 L C 0.276 177.031 176.870 -0.191 0.000 1.081 9 L CA 0.190 55.002 54.840 -0.047 0.000 0.840 9 L CB -0.153 41.873 42.059 -0.056 0.000 1.002 9 L HN 0.362 nan 8.230 nan 0.000 0.468 10 K N -1.364 118.836 120.400 -0.334 0.000 2.642 10 K HA 0.256 4.577 4.320 0.001 0.000 0.290 10 K C -0.097 176.323 176.600 -0.299 0.000 1.006 10 K CA -0.772 55.273 56.287 -0.403 0.000 0.869 10 K CB 1.345 33.421 32.500 -0.707 0.000 1.499 10 K HN -0.202 nan 8.250 nan 0.000 0.403 11 L N 0.800 121.905 121.223 -0.197 0.000 2.093 11 L HA -0.025 4.315 4.340 0.001 0.000 0.208 11 L C 2.047 178.964 176.870 0.079 0.000 1.085 11 L CA 1.047 55.893 54.840 0.009 0.000 0.755 11 L CB -0.368 41.702 42.059 0.018 0.000 0.904 11 L HN 0.541 nan 8.230 nan 0.000 0.435 12 L N -0.091 121.084 121.223 -0.080 0.000 2.633 12 L HA -0.152 4.189 4.340 0.001 0.000 0.235 12 L C 1.107 177.889 176.870 -0.146 0.000 1.163 12 L CA 0.316 55.105 54.840 -0.086 0.000 0.859 12 L CB -0.450 41.535 42.059 -0.123 0.000 0.973 12 L HN 0.246 nan 8.230 nan 0.000 0.451 13 D N -0.612 119.652 120.400 -0.226 0.000 2.340 13 D HA 0.097 4.737 4.640 0.001 0.000 0.220 13 D C 0.045 175.829 176.300 -0.860 0.000 1.039 13 D CA 0.578 54.266 54.000 -0.521 0.000 0.866 13 D CB 0.214 40.622 40.800 -0.653 0.000 0.913 13 D HN 0.082 nan 8.370 nan 0.000 0.523 14 F N -0.435 119.490 119.950 -0.042 0.000 2.611 14 F HA 0.313 4.841 4.527 0.001 0.000 0.324 14 F C 0.908 176.704 175.800 -0.006 0.000 1.061 14 F CA -1.236 56.755 58.000 -0.016 0.000 0.954 14 F CB 1.103 40.166 39.000 0.105 0.000 1.301 14 F HN -0.398 nan 8.300 nan 0.000 0.482 15 T N -2.162 112.499 114.554 0.179 0.000 2.927 15 T HA 0.359 4.709 4.350 0.001 0.000 0.281 15 T C -2.297 172.491 174.700 0.147 0.000 0.998 15 T CA -2.015 60.151 62.100 0.109 0.000 1.019 15 T CB 1.740 70.645 68.868 0.062 0.000 1.061 15 T HN 0.224 nan 8.240 nan 0.000 0.518 16 P HA -0.036 nan 4.420 nan 0.000 0.218 16 P C 1.520 178.898 177.300 0.129 0.000 1.148 16 P CA 1.377 64.545 63.100 0.114 0.000 0.822 16 P CB -0.218 31.534 31.700 0.087 0.000 0.784 17 A N -0.572 122.315 122.820 0.113 0.000 1.968 17 A HA -0.177 4.144 4.320 0.001 0.000 0.217 17 A C 2.127 179.806 177.584 0.158 0.000 1.169 17 A CA 1.418 53.523 52.037 0.112 0.000 0.638 17 A CB -0.963 18.085 19.000 0.080 0.000 0.812 17 A HN 0.148 nan 8.150 nan 0.000 0.446 18 E N -0.683 119.633 120.200 0.193 0.000 2.046 18 E HA -0.140 4.210 4.350 0.001 0.000 0.190 18 E C 1.938 178.795 176.600 0.428 0.000 0.982 18 E CA 1.099 57.687 56.400 0.314 0.000 0.800 18 E CB -0.223 29.597 29.700 0.199 0.000 0.756 18 E HN 0.492 nan 8.360 nan 0.000 0.449 19 L N 1.976 123.385 121.223 0.311 0.000 2.042 19 L HA -0.228 4.113 4.340 0.001 0.000 0.210 19 L C 1.844 178.797 176.870 0.138 0.000 1.076 19 L CA 1.834 56.799 54.840 0.208 0.000 0.749 19 L CB -0.713 41.443 42.059 0.160 0.000 0.893 19 L HN 0.141 nan 8.230 nan 0.000 0.432 20 N N -1.015 117.778 118.700 0.155 0.000 2.166 20 N HA -0.178 4.563 4.740 0.001 0.000 0.186 20 N C 1.667 177.230 175.510 0.088 0.000 1.019 20 N CA 1.525 54.654 53.050 0.132 0.000 0.856 20 N CB 0.079 38.642 38.487 0.127 0.000 0.993 20 N HN 0.504 nan 8.380 nan 0.000 0.426 21 S N 1.336 117.105 115.700 0.115 0.000 2.368 21 S HA -0.020 4.451 4.470 0.001 0.000 0.224 21 S C 2.081 176.669 174.600 -0.019 0.000 1.029 21 S CA 0.409 58.661 58.200 0.086 0.000 0.988 21 S CB -0.247 63.065 63.200 0.186 0.000 0.838 21 S HN 0.307 nan 8.310 nan 0.000 0.462 22 L N 1.155 122.319 121.223 -0.098 0.000 2.012 22 L HA -0.137 4.204 4.340 0.001 0.000 0.210 22 L C 2.214 178.959 176.870 -0.208 0.000 1.073 22 L CA 1.320 55.954 54.840 -0.343 0.000 0.748 22 L CB -0.471 41.268 42.059 -0.534 0.000 0.891 22 L HN 0.336 nan 8.230 nan 0.000 0.431 23 L N -0.945 120.218 121.223 -0.099 0.000 2.046 23 L HA -0.267 4.074 4.340 0.001 0.000 0.208 23 L C 2.631 179.471 176.870 -0.050 0.000 1.077 23 L CA 1.355 56.164 54.840 -0.052 0.000 0.747 23 L CB -0.524 41.561 42.059 0.042 0.000 0.896 23 L HN 0.370 nan 8.230 nan 0.000 0.432 24 Q N -0.432 119.346 119.800 -0.036 0.000 2.119 24 Q HA -0.224 4.117 4.340 0.001 0.000 0.201 24 Q C 2.211 178.171 176.000 -0.066 0.000 0.972 24 Q CA 1.202 56.982 55.803 -0.039 0.000 0.847 24 Q CB -0.278 28.447 28.738 -0.021 0.000 0.903 24 Q HN 0.316 nan 8.270 nan 0.000 0.433 25 L N 0.883 122.052 121.223 -0.089 0.000 2.046 25 L HA -0.105 4.236 4.340 0.001 0.000 0.208 25 L C 2.157 178.954 176.870 -0.121 0.000 1.077 25 L CA 2.050 56.825 54.840 -0.108 0.000 0.747 25 L CB -0.906 41.063 42.059 -0.149 0.000 0.896 25 L HN 0.140 nan 8.230 nan 0.000 0.432 26 A N -0.330 122.407 122.820 -0.138 0.000 1.877 26 A HA -0.126 4.195 4.320 0.001 0.000 0.216 26 A C 2.475 179.991 177.584 -0.114 0.000 1.186 26 A CA 2.004 53.966 52.037 -0.124 0.000 0.620 26 A CB -1.275 17.650 19.000 -0.124 0.000 0.822 26 A HN 0.581 nan 8.150 nan 0.000 0.443 27 A N -0.348 122.410 122.820 -0.103 0.000 1.940 27 A HA -0.197 4.124 4.320 0.001 0.000 0.219 27 A C 2.161 179.672 177.584 -0.121 0.000 1.176 27 A CA 2.078 54.047 52.037 -0.114 0.000 0.631 27 A CB -0.449 18.504 19.000 -0.079 0.000 0.814 27 A HN 0.576 nan 8.150 nan 0.000 0.446 28 K N -0.302 120.040 120.400 -0.096 0.000 2.057 28 K HA -0.020 4.301 4.320 0.001 0.000 0.206 28 K C 1.880 178.426 176.600 -0.090 0.000 1.050 28 K CA 1.214 57.451 56.287 -0.084 0.000 0.935 28 K CB -0.286 32.175 32.500 -0.065 0.000 0.715 28 K HN 0.479 nan 8.250 nan 0.000 0.439 29 L N 1.122 122.289 121.223 -0.093 0.000 2.083 29 L HA -0.164 4.177 4.340 0.001 0.000 0.209 29 L C 2.694 179.506 176.870 -0.096 0.000 1.083 29 L CA 1.276 56.072 54.840 -0.074 0.000 0.752 29 L CB -0.407 41.614 42.059 -0.063 0.000 0.899 29 L HN 0.257 nan 8.230 nan 0.000 0.433 30 K N 0.641 120.912 120.400 -0.214 0.000 2.009 30 K HA -0.212 4.109 4.320 0.001 0.000 0.210 30 K C 2.161 178.599 176.600 -0.270 0.000 1.049 30 K CA 1.583 57.572 56.287 -0.498 0.000 0.929 30 K CB -0.151 31.893 32.500 -0.760 0.000 0.714 30 K HN 0.240 nan 8.250 nan 0.000 0.440 31 A N 1.412 124.121 122.820 -0.185 0.000 1.933 31 A HA -0.180 4.141 4.320 0.001 0.000 0.218 31 A C 1.678 179.217 177.584 -0.074 0.000 1.175 31 A CA 1.965 53.933 52.037 -0.115 0.000 0.628 31 A CB -0.550 18.395 19.000 -0.093 0.000 0.814 31 A HN 0.448 nan 8.150 nan 0.000 0.444 32 D N -0.477 119.884 120.400 -0.064 0.000 2.144 32 D HA -0.135 4.505 4.640 0.001 0.000 0.200 32 D C 1.875 178.161 176.300 -0.023 0.000 0.978 32 D CA 1.462 55.439 54.000 -0.038 0.000 0.833 32 D CB -0.190 40.590 40.800 -0.032 0.000 0.961 32 D HN 0.631 nan 8.370 nan 0.000 0.470 33 K N 1.320 121.708 120.400 -0.019 0.000 2.025 33 K HA -0.104 4.217 4.320 0.001 0.000 0.207 33 K C 1.827 178.431 176.600 0.006 0.000 1.049 33 K CA 0.948 57.241 56.287 0.011 0.000 0.933 33 K CB 0.171 32.704 32.500 0.055 0.000 0.714 33 K HN -0.067 nan 8.250 nan 0.000 0.438 34 K N 0.347 120.740 120.400 -0.012 0.000 2.209 34 K HA -0.070 4.250 4.320 0.001 0.000 0.204 34 K C 1.852 178.445 176.600 -0.013 0.000 1.048 34 K CA 1.549 57.829 56.287 -0.011 0.000 0.940 34 K CB 0.051 32.531 32.500 -0.032 0.000 0.729 34 K HN 0.266 nan 8.250 nan 0.000 0.451 35 S N -0.942 114.747 115.700 -0.019 0.000 2.540 35 S HA 0.177 4.648 4.470 0.001 0.000 0.218 35 S C 1.209 175.803 174.600 -0.010 0.000 0.977 35 S CA 0.151 58.342 58.200 -0.016 0.000 0.918 35 S CB 0.644 63.831 63.200 -0.022 0.000 0.806 35 S HN 0.375 nan 8.310 nan 0.000 0.496 36 G N 1.898 110.695 108.800 -0.005 0.000 2.160 36 G HA2 -0.227 3.734 3.960 0.001 0.000 0.251 36 G HA3 -0.227 3.734 3.960 0.001 0.000 0.251 36 G C 0.481 175.379 174.900 -0.003 0.000 1.008 36 G CA 0.376 45.475 45.100 -0.001 0.000 0.724 36 G HN 0.442 nan 8.290 nan 0.000 0.514 37 K N 0.206 120.602 120.400 -0.007 0.000 2.455 37 K HA 0.180 4.500 4.320 0.001 0.000 0.206 37 K C 0.687 177.282 176.600 -0.008 0.000 1.027 37 K CA -0.127 56.156 56.287 -0.008 0.000 1.113 37 K CB 0.714 33.206 32.500 -0.013 0.000 0.850 37 K HN 0.742 nan 8.250 nan 0.000 0.503 38 E N 1.952 122.149 120.200 -0.004 0.000 2.366 38 E HA 0.072 4.423 4.350 0.001 0.000 0.266 38 E C -0.570 176.031 176.600 0.002 0.000 1.015 38 E CA 0.168 56.567 56.400 -0.002 0.000 0.906 38 E CB 0.410 30.113 29.700 0.006 0.000 0.979 38 E HN 0.254 nan 8.360 nan 0.000 0.443 39 E N 3.187 123.387 120.200 -0.001 0.000 2.109 39 E HA 0.501 4.852 4.350 0.001 0.000 0.278 39 E C -0.374 176.232 176.600 0.009 0.000 0.954 39 E CA -0.215 56.187 56.400 0.004 0.000 0.779 39 E CB 1.532 31.232 29.700 0.000 0.000 1.093 39 E HN 0.749 nan 8.360 nan 0.000 0.401 40 A N 2.887 125.718 122.820 0.018 0.000 2.491 40 A HA 0.426 4.747 4.320 0.001 0.000 0.261 40 A C 0.793 178.395 177.584 0.030 0.000 1.101 40 A CA -0.212 51.841 52.037 0.027 0.000 0.772 40 A CB 0.299 19.322 19.000 0.037 0.000 1.043 40 A HN 0.489 nan 8.150 nan 0.000 0.501 41 K N 2.422 122.840 120.400 0.031 0.000 2.373 41 K HA 0.230 4.550 4.320 0.001 0.000 0.200 41 K C 0.411 177.048 176.600 0.063 0.000 1.054 41 K CA 0.469 56.780 56.287 0.041 0.000 1.065 41 K CB 0.436 32.956 32.500 0.032 0.000 0.886 41 K HN 0.736 nan 8.250 nan 0.000 0.546 42 L N 1.671 122.933 121.223 0.066 0.000 2.965 42 L HA 0.184 4.524 4.340 0.001 0.000 0.254 42 L C -0.080 176.847 176.870 0.095 0.000 1.220 42 L CA -0.211 54.683 54.840 0.090 0.000 1.023 42 L CB 0.195 42.307 42.059 0.088 0.000 1.355 42 L HN -0.157 nan 8.230 nan 0.000 0.545 43 T N 0.992 115.594 114.554 0.080 0.000 2.871 43 T HA 0.220 4.571 4.350 0.001 0.000 0.296 43 T C 1.329 176.079 174.700 0.083 0.000 0.998 43 T CA 1.176 63.323 62.100 0.078 0.000 1.162 43 T CB 0.914 69.819 68.868 0.062 0.000 0.947 43 T HN 0.665 nan 8.240 nan 0.000 0.536 44 G N 2.555 111.407 108.800 0.087 0.000 2.179 44 G HA2 -0.227 3.734 3.960 0.001 0.000 0.260 44 G HA3 -0.227 3.734 3.960 0.001 0.000 0.260 44 G C 0.212 175.169 174.900 0.095 0.000 0.977 44 G CA -0.227 44.922 45.100 0.082 0.000 0.641 44 G HN 0.583 nan 8.290 nan 0.000 0.533 45 K N 1.101 121.572 120.400 0.118 0.000 2.218 45 K HA 0.379 4.700 4.320 0.001 0.000 0.276 45 K C -0.093 176.606 176.600 0.166 0.000 1.022 45 K CA -0.369 56.004 56.287 0.143 0.000 0.946 45 K CB 0.631 33.232 32.500 0.168 0.000 1.000 45 K HN 0.276 nan 8.250 nan 0.000 0.468 46 N N 2.780 121.588 118.700 0.181 0.000 2.372 46 N HA 0.431 5.172 4.740 0.001 0.000 0.285 46 N C -0.447 175.321 175.510 0.429 0.000 1.008 46 N CA -0.445 52.754 53.050 0.247 0.000 0.880 46 N CB 1.533 40.074 38.487 0.090 0.000 1.239 46 N HN 0.362 nan 8.380 nan 0.000 0.484 47 I N 1.102 121.942 120.570 0.449 0.000 2.465 47 I HA 0.452 4.623 4.170 0.001 0.000 0.291 47 I C -0.055 176.133 176.117 0.118 0.000 1.014 47 I CA -0.971 60.547 61.300 0.364 0.000 1.093 47 I CB 1.927 40.147 38.000 0.367 0.000 1.267 47 I HN 0.395 nan 8.210 nan 0.000 0.431 48 A N 7.571 130.217 122.820 -0.291 0.000 2.301 48 A HA 0.766 5.087 4.320 0.001 0.000 0.298 48 A C -0.593 176.859 177.584 -0.219 0.000 1.185 48 A CA -0.392 51.277 52.037 -0.613 0.000 0.830 48 A CB 0.409 18.733 19.000 -1.126 0.000 1.112 48 A HN 0.714 nan 8.150 nan 0.000 0.508 49 L N 4.319 125.482 121.223 -0.101 0.000 2.313 49 L HA 0.376 4.717 4.340 0.001 0.000 0.273 49 L C -0.757 176.085 176.870 -0.047 0.000 1.028 49 L CA -0.095 54.734 54.840 -0.018 0.000 0.871 49 L CB 0.668 42.903 42.059 0.293 0.000 1.242 49 L HN 0.595 nan 8.230 nan 0.000 0.434 50 I N 3.000 123.423 120.570 -0.244 0.000 2.352 50 I HA 0.240 4.411 4.170 0.001 0.000 0.290 50 I C -0.652 175.163 176.117 -0.504 0.000 1.036 50 I CA 0.111 61.271 61.300 -0.234 0.000 1.336 50 I CB 0.648 38.596 38.000 -0.087 0.000 1.407 50 I HN 0.348 nan 8.210 nan 0.000 0.497 51 F N 4.996 124.832 119.950 -0.191 0.000 2.496 51 F HA 0.314 4.842 4.527 0.001 0.000 0.341 51 F C 1.048 176.767 175.800 -0.135 0.000 1.134 51 F CA -0.471 57.437 58.000 -0.154 0.000 0.968 51 F CB 1.403 40.442 39.000 0.065 0.000 1.205 51 F HN 0.465 nan 8.300 nan 0.000 0.436 52 E N 2.255 122.408 120.200 -0.077 0.000 2.474 52 E HA 0.124 4.475 4.350 0.001 0.000 0.195 52 E C -0.045 176.608 176.600 0.089 0.000 1.039 52 E CA 0.261 56.694 56.400 0.054 0.000 0.881 52 E CB 0.678 30.450 29.700 0.120 0.000 0.970 52 E HN 0.537 nan 8.360 nan 0.000 0.486 53 K N 0.748 121.168 120.400 0.034 0.000 2.480 53 K HA 0.246 4.567 4.320 0.001 0.000 0.258 53 K C -0.931 175.742 176.600 0.121 0.000 0.990 53 K CA -0.901 55.398 56.287 0.020 0.000 0.857 53 K CB 1.731 34.146 32.500 -0.142 0.000 1.384 53 K HN -0.164 nan 8.250 nan 0.000 0.446 54 D N 0.772 121.218 120.400 0.076 0.000 2.368 54 D HA 0.180 4.820 4.640 0.001 0.000 0.240 54 D C -0.430 175.888 176.300 0.031 0.000 1.169 54 D CA 0.557 54.589 54.000 0.053 0.000 0.906 54 D CB 1.331 42.154 40.800 0.038 0.000 1.187 54 D HN 0.297 nan 8.370 nan 0.000 0.435 55 S N -0.826 114.834 115.700 -0.068 0.000 2.560 55 S HA 0.349 4.820 4.470 0.001 0.000 0.283 55 S C -0.046 174.451 174.600 -0.172 0.000 1.141 55 S CA -0.565 57.572 58.200 -0.104 0.000 0.902 55 S CB 1.294 64.404 63.200 -0.149 0.000 1.104 55 S HN 0.325 nan 8.310 nan 0.000 0.454 56 T N 3.766 118.272 114.554 -0.079 0.000 3.311 56 T HA 0.224 4.575 4.350 0.001 0.000 0.239 56 T C 1.762 176.442 174.700 -0.033 0.000 0.976 56 T CA 0.073 62.128 62.100 -0.074 0.000 1.283 56 T CB -0.305 68.547 68.868 -0.026 0.000 1.113 56 T HN 0.530 nan 8.240 nan 0.000 0.392 57 R N 1.032 121.549 120.500 0.028 0.000 2.080 57 R HA -0.069 4.272 4.340 0.001 0.000 0.236 57 R C 2.639 178.998 176.300 0.098 0.000 1.137 57 R CA 2.117 58.251 56.100 0.057 0.000 0.943 57 R CB -0.711 29.639 30.300 0.084 0.000 0.846 57 R HN 0.282 nan 8.270 nan 0.000 0.431 58 T N 0.380 115.047 114.554 0.188 0.000 2.708 58 T HA -0.169 4.182 4.350 0.001 0.000 0.266 58 T C 1.703 176.661 174.700 0.431 0.000 1.037 58 T CA 1.608 63.927 62.100 0.365 0.000 1.146 58 T CB -0.232 68.934 68.868 0.498 0.000 0.865 58 T HN 0.183 nan 8.240 nan 0.000 0.435 59 R N 1.091 121.678 120.500 0.146 0.000 2.082 59 R HA -0.077 4.264 4.340 0.001 0.000 0.234 59 R C 2.447 178.758 176.300 0.018 0.000 1.136 59 R CA 2.059 58.092 56.100 -0.111 0.000 0.935 59 R CB -1.319 28.612 30.300 -0.615 0.000 0.842 59 R HN 0.412 nan 8.270 nan 0.000 0.430 60 C N 0.013 119.293 119.300 -0.034 0.000 2.425 60 C HA 0.013 4.473 4.460 0.001 0.000 0.277 60 C C 2.825 177.807 174.990 -0.015 0.000 1.280 60 C CA 1.158 60.161 59.018 -0.026 0.000 1.744 60 C CB -1.010 26.708 27.740 -0.036 0.000 1.989 60 C HN 0.607 nan 8.230 nan 0.000 0.491 61 S N 0.582 116.280 115.700 -0.003 0.000 2.356 61 S HA -0.123 4.347 4.470 0.001 0.000 0.223 61 S C 1.474 175.971 174.600 -0.172 0.000 1.032 61 S CA 1.535 59.668 58.200 -0.112 0.000 1.005 61 S CB -0.445 62.671 63.200 -0.140 0.000 0.867 61 S HN 0.581 nan 8.310 nan 0.000 0.449 62 F N 1.974 121.892 119.950 -0.053 0.000 2.134 62 F HA -0.059 4.469 4.527 0.001 0.000 0.299 62 F C 2.556 178.258 175.800 -0.163 0.000 1.097 62 F CA 1.042 58.996 58.000 -0.077 0.000 1.264 62 F CB -0.315 38.716 39.000 0.051 0.000 1.001 62 F HN 0.212 nan 8.300 nan 0.000 0.479 63 E N -0.123 120.072 120.200 -0.009 0.000 2.031 63 E HA -0.170 4.181 4.350 0.001 0.000 0.193 63 E C 2.454 178.784 176.600 -0.450 0.000 0.994 63 E CA 1.637 57.850 56.400 -0.312 0.000 0.800 63 E CB -0.664 28.953 29.700 -0.138 0.000 0.752 63 E HN 0.198 nan 8.360 nan 0.000 0.447 64 V N 1.705 121.534 119.914 -0.141 0.000 2.295 64 V HA -0.264 3.856 4.120 0.001 0.000 0.246 64 V C 2.450 178.494 176.094 -0.082 0.000 1.049 64 V CA 1.822 64.106 62.300 -0.026 0.000 1.024 64 V CB -0.830 30.984 31.823 -0.014 0.000 0.648 64 V HN 0.282 nan 8.190 nan 0.000 0.447 65 A N 0.094 122.817 122.820 -0.162 0.000 1.883 65 A HA -0.199 4.122 4.320 0.001 0.000 0.217 65 A C 2.444 179.947 177.584 -0.135 0.000 1.186 65 A CA 2.428 54.359 52.037 -0.176 0.000 0.624 65 A CB -0.909 17.911 19.000 -0.299 0.000 0.822 65 A HN 0.588 nan 8.150 nan 0.000 0.444 66 A N -1.202 121.512 122.820 -0.177 0.000 1.877 66 A HA -0.074 4.247 4.320 0.001 0.000 0.216 66 A C 2.098 179.667 177.584 -0.025 0.000 1.186 66 A CA 1.718 53.682 52.037 -0.123 0.000 0.620 66 A CB -0.883 18.018 19.000 -0.164 0.000 0.822 66 A HN 0.573 nan 8.150 nan 0.000 0.443 67 Y N 0.711 121.034 120.300 0.039 0.000 2.181 67 Y HA -0.178 4.372 4.550 0.001 0.000 0.288 67 Y C 2.262 178.174 175.900 0.021 0.000 1.146 67 Y CA 0.942 59.063 58.100 0.035 0.000 1.164 67 Y CB -0.938 37.539 38.460 0.029 0.000 0.982 67 Y HN 0.309 nan 8.280 nan 0.000 0.515 68 D N -0.405 120.088 120.400 0.155 0.000 2.149 68 D HA -0.148 4.493 4.640 0.001 0.000 0.198 68 D C 1.661 177.999 176.300 0.063 0.000 0.990 68 D CA 1.173 55.223 54.000 0.085 0.000 0.839 68 D CB -0.205 40.620 40.800 0.042 0.000 0.948 68 D HN 0.315 nan 8.370 nan 0.000 0.460 69 Q N -0.642 119.189 119.800 0.050 0.000 2.365 69 Q HA 0.182 4.523 4.340 0.001 0.000 0.203 69 Q C 1.191 177.232 176.000 0.067 0.000 0.929 69 Q CA 0.488 56.315 55.803 0.040 0.000 0.948 69 Q CB 0.655 29.400 28.738 0.011 0.000 1.043 69 Q HN 0.382 nan 8.270 nan 0.000 0.505 70 G N 0.135 108.992 108.800 0.096 0.000 2.179 70 G HA2 -0.300 3.661 3.960 0.001 0.000 0.260 70 G HA3 -0.300 3.661 3.960 0.001 0.000 0.260 70 G C 0.401 175.378 174.900 0.129 0.000 0.977 70 G CA 0.293 45.455 45.100 0.105 0.000 0.641 70 G HN 0.602 nan 8.290 nan 0.000 0.533 71 A N -0.364 122.542 122.820 0.143 0.000 2.246 71 A HA 0.906 5.226 4.320 0.001 0.000 0.291 71 A C 0.581 178.299 177.584 0.223 0.000 1.103 71 A CA -0.266 51.866 52.037 0.158 0.000 0.844 71 A CB 0.740 19.821 19.000 0.135 0.000 1.136 71 A HN 0.342 nan 8.150 nan 0.000 0.500 72 R N -0.989 119.643 120.500 0.221 0.000 2.807 72 R HA 0.634 4.975 4.340 0.001 0.000 0.276 72 R C -1.027 175.422 176.300 0.249 0.000 0.979 72 R CA -0.469 55.800 56.100 0.282 0.000 0.928 72 R CB 1.586 32.028 30.300 0.236 0.000 1.191 72 R HN 0.958 nan 8.270 nan 0.000 0.471 73 V N -2.072 117.998 119.914 0.261 0.000 3.040 73 V HA 0.743 4.864 4.120 0.001 0.000 0.312 73 V C -0.541 175.711 176.094 0.263 0.000 1.115 73 V CA -0.590 61.845 62.300 0.226 0.000 0.998 73 V CB 2.430 34.318 31.823 0.108 0.000 1.042 73 V HN 0.656 nan 8.190 nan 0.000 0.433 74 T N 3.475 118.167 114.554 0.230 0.000 2.815 74 T HA 0.441 4.792 4.350 0.001 0.000 0.289 74 T C -1.229 173.573 174.700 0.170 0.000 1.000 74 T CA -0.045 62.182 62.100 0.211 0.000 0.958 74 T CB 0.690 69.696 68.868 0.231 0.000 0.944 74 T HN 0.847 nan 8.240 nan 0.000 0.442 75 Y N 4.886 125.246 120.300 0.101 0.000 2.404 75 Y HA 0.552 5.103 4.550 0.001 0.000 0.344 75 Y C -0.956 175.001 175.900 0.095 0.000 0.995 75 Y CA -1.297 56.867 58.100 0.108 0.000 1.201 75 Y CB 0.295 38.807 38.460 0.086 0.000 1.151 75 Y HN 0.529 nan 8.280 nan 0.000 0.517 76 L N 8.001 128.967 121.223 -0.428 0.000 2.313 76 L HA 0.492 4.833 4.340 0.001 0.000 0.273 76 L C 0.837 177.338 176.870 -0.614 0.000 1.028 76 L CA -0.641 53.952 54.840 -0.412 0.000 0.871 76 L CB 0.729 42.680 42.059 -0.179 0.000 1.242 76 L HN 0.889 nan 8.230 nan 0.000 0.434 77 G N 2.220 110.482 108.800 -0.896 0.000 2.588 77 G HA2 0.247 4.207 3.960 0.001 0.000 0.278 77 G HA3 0.247 4.207 3.960 0.001 0.000 0.278 77 G C -1.741 173.099 174.900 -0.101 0.000 1.307 77 G CA -0.968 43.816 45.100 -0.527 0.000 1.016 77 G HN 0.399 nan 8.290 nan 0.000 0.503 78 P HA -0.024 nan 4.420 nan 0.000 0.220 78 P C 0.589 177.919 177.300 0.050 0.000 1.144 78 P CA 1.509 64.654 63.100 0.075 0.000 0.800 78 P CB 0.159 31.921 31.700 0.104 0.000 0.772 79 S N -4.214 111.502 115.700 0.025 0.000 2.595 79 S HA 0.638 5.109 4.470 0.001 0.000 0.281 79 S C 0.733 175.343 174.600 0.017 0.000 1.117 79 S CA -0.129 58.079 58.200 0.014 0.000 0.873 79 S CB 1.721 64.923 63.200 0.002 0.000 1.108 79 S HN 0.214 nan 8.310 nan 0.000 0.477 80 G N 0.503 109.325 108.800 0.036 0.000 2.232 80 G HA2 -0.159 3.802 3.960 0.001 0.000 0.226 80 G HA3 -0.159 3.802 3.960 0.001 0.000 0.226 80 G C 0.246 175.182 174.900 0.060 0.000 0.996 80 G CA 0.512 45.637 45.100 0.041 0.000 0.626 80 G HN 1.983 nan 8.290 nan 0.000 0.509 81 S N -1.043 114.710 115.700 0.088 0.000 2.759 81 S HA 0.707 5.178 4.470 0.001 0.000 0.310 81 S C 0.798 175.472 174.600 0.123 0.000 1.123 81 S CA 0.056 58.298 58.200 0.070 0.000 0.959 81 S CB 1.796 65.004 63.200 0.013 0.000 1.172 81 S HN 0.035 nan 8.310 nan 0.000 0.539 82 Q N 0.041 119.825 119.800 -0.027 0.000 2.424 82 Q HA 0.311 4.652 4.340 0.001 0.000 0.204 82 Q C 0.215 175.971 176.000 -0.406 0.000 0.933 82 Q CA 0.108 55.756 55.803 -0.259 0.000 0.929 82 Q CB -0.491 28.146 28.738 -0.169 0.000 1.037 82 Q HN 0.699 nan 8.270 nan 0.000 0.511 83 I N 1.521 122.002 120.570 -0.148 0.000 2.919 83 I HA -0.210 3.961 4.170 0.001 0.000 0.299 83 I C 1.503 177.593 176.117 -0.045 0.000 1.221 83 I CA 1.264 62.518 61.300 -0.076 0.000 1.424 83 I CB -0.252 37.755 38.000 0.012 0.000 1.358 83 I HN 0.401 nan 8.210 nan 0.000 0.551 84 G N 5.509 114.271 108.800 -0.064 0.000 3.444 84 G HA2 -0.413 3.548 3.960 0.001 0.000 0.222 84 G HA3 -0.413 3.548 3.960 0.001 0.000 0.222 84 G C 0.813 175.700 174.900 -0.022 0.000 1.358 84 G CA 0.844 45.936 45.100 -0.012 0.000 0.880 84 G HN 0.906 nan 8.290 nan 0.000 0.555 85 H N -0.390 118.672 119.070 -0.014 0.000 2.403 85 H HA 0.465 5.022 4.556 0.001 0.000 0.298 85 H C 2.207 177.524 175.328 -0.018 0.000 1.059 85 H CA 1.427 57.464 56.048 -0.018 0.000 1.363 85 H CB -0.035 29.720 29.762 -0.012 0.000 1.410 85 H HN 0.450 nan 8.280 nan 0.000 0.528 86 K N -0.524 119.563 120.400 -0.522 0.000 2.402 86 K HA 0.170 4.491 4.320 0.001 0.000 0.203 86 K C -0.365 176.116 176.600 -0.198 0.000 1.077 86 K CA 0.030 56.154 56.287 -0.272 0.000 1.051 86 K CB 1.083 33.425 32.500 -0.264 0.000 0.907 86 K HN 0.312 nan 8.250 nan 0.000 0.554 87 E N 1.008 121.078 120.200 -0.216 0.000 2.290 87 E HA 0.123 4.473 4.350 0.001 0.000 0.274 87 E C -0.993 175.532 176.600 -0.125 0.000 0.889 87 E CA -0.552 55.761 56.400 -0.146 0.000 0.760 87 E CB 1.534 31.151 29.700 -0.139 0.000 1.206 87 E HN 0.085 nan 8.360 nan 0.000 0.419 88 S N 3.432 119.065 115.700 -0.113 0.000 2.576 88 S HA 0.015 4.485 4.470 0.001 0.000 0.272 88 S C 1.178 175.698 174.600 -0.135 0.000 1.352 88 S CA -0.461 57.667 58.200 -0.120 0.000 1.021 88 S CB 0.905 64.026 63.200 -0.131 0.000 0.887 88 S HN 0.675 nan 8.310 nan 0.000 0.542 89 I N 1.497 121.979 120.570 -0.146 0.000 2.394 89 I HA -0.048 4.123 4.170 0.001 0.000 0.251 89 I C 2.258 178.250 176.117 -0.209 0.000 1.136 89 I CA 1.506 62.707 61.300 -0.165 0.000 1.425 89 I CB -0.446 37.442 38.000 -0.187 0.000 1.079 89 I HN 0.818 nan 8.210 nan 0.000 0.425 90 K N 0.267 120.495 120.400 -0.287 0.000 2.057 90 K HA -0.186 4.134 4.320 0.001 0.000 0.207 90 K C 1.706 178.138 176.600 -0.281 0.000 1.049 90 K CA 1.791 57.804 56.287 -0.458 0.000 0.931 90 K CB -0.179 31.929 32.500 -0.654 0.000 0.714 90 K HN 0.359 nan 8.250 nan 0.000 0.440 91 D N -0.304 119.980 120.400 -0.194 0.000 2.097 91 D HA -0.102 4.539 4.640 0.001 0.000 0.197 91 D C 1.856 178.105 176.300 -0.085 0.000 0.984 91 D CA 1.276 55.204 54.000 -0.119 0.000 0.826 91 D CB -0.532 40.207 40.800 -0.102 0.000 0.973 91 D HN 0.085 nan 8.370 nan 0.000 0.460 92 T N 0.768 115.266 114.554 -0.093 0.000 2.699 92 T HA -0.179 4.172 4.350 0.001 0.000 0.268 92 T C 1.969 176.637 174.700 -0.053 0.000 1.036 92 T CA 1.688 63.747 62.100 -0.067 0.000 1.147 92 T CB -0.346 68.477 68.868 -0.075 0.000 0.862 92 T HN 0.208 nan 8.240 nan 0.000 0.446 93 A N 1.535 124.312 122.820 -0.072 0.000 1.902 93 A HA -0.092 4.229 4.320 0.001 0.000 0.217 93 A C 2.366 179.952 177.584 0.004 0.000 1.181 93 A CA 1.362 53.374 52.037 -0.041 0.000 0.623 93 A CB -0.450 18.532 19.000 -0.030 0.000 0.818 93 A HN 0.419 nan 8.150 nan 0.000 0.443 94 R N -0.829 119.676 120.500 0.008 0.000 2.148 94 R HA -0.007 4.334 4.340 0.001 0.000 0.223 94 R C 1.905 178.218 176.300 0.022 0.000 1.088 94 R CA 1.150 57.269 56.100 0.031 0.000 0.985 94 R CB -0.286 30.036 30.300 0.036 0.000 0.880 94 R HN 0.415 nan 8.270 nan 0.000 0.451 95 V N 1.100 121.022 119.914 0.014 0.000 2.302 95 V HA -0.159 3.961 4.120 0.001 0.000 0.243 95 V C 2.212 178.347 176.094 0.068 0.000 1.036 95 V CA 1.409 63.726 62.300 0.029 0.000 1.020 95 V CB -0.312 31.524 31.823 0.020 0.000 0.657 95 V HN 0.253 nan 8.190 nan 0.000 0.453 96 L N 0.656 121.925 121.223 0.077 0.000 2.083 96 L HA -0.080 4.261 4.340 0.001 0.000 0.209 96 L C 2.575 179.547 176.870 0.171 0.000 1.083 96 L CA 1.692 56.631 54.840 0.165 0.000 0.752 96 L CB -1.148 40.944 42.059 0.055 0.000 0.899 96 L HN 0.500 nan 8.230 nan 0.000 0.433 97 G N -0.322 108.523 108.800 0.075 0.000 2.498 97 G HA2 -0.183 3.778 3.960 0.001 0.000 0.219 97 G HA3 -0.183 3.778 3.960 0.001 0.000 0.219 97 G C 1.628 176.551 174.900 0.039 0.000 1.119 97 G CA 0.128 45.256 45.100 0.047 0.000 0.766 97 G HN 0.203 nan 8.290 nan 0.000 0.552 98 R N -0.564 119.960 120.500 0.041 0.000 2.300 98 R HA 0.328 4.669 4.340 0.001 0.000 0.199 98 R C 1.765 178.060 176.300 -0.008 0.000 0.920 98 R CA 0.256 56.364 56.100 0.014 0.000 1.046 98 R CB -0.063 30.244 30.300 0.012 0.000 0.984 98 R HN 0.445 nan 8.270 nan 0.000 0.493 99 M N -1.739 117.859 119.600 -0.004 0.000 2.379 99 M HA 0.200 4.681 4.480 0.001 0.000 0.268 99 M C -0.377 175.727 176.300 -0.327 0.000 1.185 99 M CA 0.356 55.559 55.300 -0.163 0.000 1.121 99 M CB 0.732 33.204 32.600 -0.213 0.000 1.608 99 M HN -0.162 nan 8.290 nan 0.000 0.569 100 Y N 0.402 120.708 120.300 0.011 0.000 2.567 100 Y HA 0.249 4.800 4.550 0.001 0.000 0.333 100 Y C 0.870 176.775 175.900 0.008 0.000 1.106 100 Y CA -0.862 57.251 58.100 0.022 0.000 1.157 100 Y CB 0.791 39.263 38.460 0.021 0.000 1.277 100 Y HN -0.033 nan 8.280 nan 0.000 0.490 101 D N 0.320 120.842 120.400 0.204 0.000 2.346 101 D HA 0.198 4.839 4.640 0.001 0.000 0.206 101 D C 0.421 176.774 176.300 0.089 0.000 1.001 101 D CA 0.645 54.721 54.000 0.126 0.000 0.871 101 D CB 0.799 41.694 40.800 0.158 0.000 0.943 101 D HN 0.684 nan 8.370 nan 0.000 0.518 102 G N 0.278 109.135 108.800 0.095 0.000 2.703 102 G HA2 0.576 4.537 3.960 0.001 0.000 0.294 102 G HA3 0.576 4.537 3.960 0.001 0.000 0.294 102 G C -1.593 173.155 174.900 -0.252 0.000 1.451 102 G CA -0.631 44.357 45.100 -0.186 0.000 0.869 102 G HN -0.009 nan 8.290 nan 0.000 0.516 103 I N 1.054 121.256 120.570 -0.613 0.000 2.534 103 I HA 0.338 4.508 4.170 0.001 0.000 0.288 103 I C -0.451 175.486 176.117 -0.300 0.000 1.077 103 I CA -0.796 60.296 61.300 -0.347 0.000 1.051 103 I CB 2.365 40.209 38.000 -0.258 0.000 1.234 103 I HN 0.349 nan 8.210 nan 0.000 0.425 104 Q N 5.869 125.618 119.800 -0.086 0.000 2.230 104 Q HA 0.346 4.687 4.340 0.001 0.000 0.253 104 Q C -2.081 173.778 176.000 -0.234 0.000 0.919 104 Q CA -0.439 55.286 55.803 -0.131 0.000 0.908 104 Q CB 2.289 30.626 28.738 -0.669 0.000 1.245 104 Q HN 0.635 nan 8.270 nan 0.000 0.437 105 Y N 3.282 123.400 120.300 -0.303 0.000 2.373 105 Y HA 0.452 5.002 4.550 0.001 0.000 0.336 105 Y C -1.390 174.318 175.900 -0.320 0.000 0.979 105 Y CA -0.812 57.097 58.100 -0.318 0.000 1.080 105 Y CB 1.381 39.726 38.460 -0.192 0.000 1.190 105 Y HN 0.683 nan 8.280 nan 0.000 0.446 106 R N 4.717 124.532 120.500 -1.142 0.000 2.439 106 R HA 0.792 5.133 4.340 0.001 0.000 0.310 106 R C -0.867 174.800 176.300 -1.054 0.000 0.955 106 R CA -0.192 55.402 56.100 -0.843 0.000 0.853 106 R CB 1.252 31.172 30.300 -0.634 0.000 1.171 106 R HN 0.955 nan 8.270 nan 0.000 0.449 107 G N 2.194 110.578 108.800 -0.692 0.000 2.635 107 G HA2 0.114 4.075 3.960 0.001 0.000 0.194 107 G HA3 0.114 4.075 3.960 0.001 0.000 0.194 107 G C -1.276 173.447 174.900 -0.294 0.000 1.198 107 G CA -0.390 44.446 45.100 -0.441 0.000 0.972 107 G HN 0.422 nan 8.290 nan 0.000 0.520 108 Y N 0.729 121.100 120.300 0.118 0.000 3.255 108 Y HA 0.498 5.048 4.550 0.001 0.000 0.254 108 Y C 2.087 178.047 175.900 0.099 0.000 0.887 108 Y CA 0.604 58.756 58.100 0.086 0.000 1.161 108 Y CB -0.699 37.803 38.460 0.071 0.000 1.152 108 Y HN 0.599 nan 8.280 nan 0.000 0.513 109 G N 0.383 109.348 108.800 0.275 0.000 2.321 109 G HA2 -0.001 3.960 3.960 0.001 0.000 0.237 109 G HA3 -0.001 3.960 3.960 0.001 0.000 0.237 109 G C 0.547 175.525 174.900 0.130 0.000 1.282 109 G CA -0.205 44.986 45.100 0.152 0.000 0.886 109 G HN 0.478 nan 8.290 nan 0.000 0.528 110 Q N 0.876 120.746 119.800 0.117 0.000 2.234 110 Q HA -0.176 4.165 4.340 0.001 0.000 0.206 110 Q C 2.416 178.443 176.000 0.046 0.000 0.980 110 Q CA 2.173 58.049 55.803 0.122 0.000 0.869 110 Q CB -0.015 28.842 28.738 0.198 0.000 0.912 110 Q HN 0.808 nan 8.270 nan 0.000 0.436 111 E N -0.010 120.210 120.200 0.032 0.000 2.204 111 E HA -0.173 4.178 4.350 0.001 0.000 0.194 111 E C 1.581 178.145 176.600 -0.061 0.000 0.989 111 E CA 0.887 57.282 56.400 -0.010 0.000 0.824 111 E CB -0.307 29.392 29.700 -0.000 0.000 0.756 111 E HN 0.416 nan 8.360 nan 0.000 0.477 112 I N 1.483 122.010 120.570 -0.072 0.000 2.202 112 I HA -0.158 4.013 4.170 0.001 0.000 0.242 112 I C 2.686 178.580 176.117 -0.372 0.000 1.091 112 I CA 0.661 61.847 61.300 -0.191 0.000 1.368 112 I CB -1.346 36.564 38.000 -0.150 0.000 1.058 112 I HN 0.057 nan 8.210 nan 0.000 0.410 113 V N 1.030 120.730 119.914 -0.356 0.000 2.515 113 V HA -0.195 3.926 4.120 0.001 0.000 0.250 113 V C 2.559 178.505 176.094 -0.247 0.000 1.058 113 V CA 1.617 63.691 62.300 -0.376 0.000 1.064 113 V CB -0.294 31.477 31.823 -0.085 0.000 0.675 113 V HN 0.352 nan 8.190 nan 0.000 0.461 114 E N -0.158 119.945 120.200 -0.161 0.000 2.072 114 E HA -0.161 4.190 4.350 0.001 0.000 0.191 114 E C 2.236 178.758 176.600 -0.129 0.000 0.985 114 E CA 1.911 58.227 56.400 -0.139 0.000 0.801 114 E CB -0.675 28.976 29.700 -0.082 0.000 0.750 114 E HN 0.620 nan 8.360 nan 0.000 0.452 115 T N 2.238 116.730 114.554 -0.103 0.000 2.777 115 T HA -0.139 4.212 4.350 0.001 0.000 0.266 115 T C 1.949 176.641 174.700 -0.014 0.000 1.040 115 T CA 0.960 63.049 62.100 -0.019 0.000 1.141 115 T CB -0.316 68.510 68.868 -0.071 0.000 0.868 115 T HN 0.040 nan 8.240 nan 0.000 0.444 116 L N 1.730 122.853 121.223 -0.168 0.000 2.012 116 L HA -0.009 4.331 4.340 0.001 0.000 0.210 116 L C 2.593 179.356 176.870 -0.177 0.000 1.073 116 L CA 2.084 56.811 54.840 -0.189 0.000 0.748 116 L CB -1.110 40.750 42.059 -0.331 0.000 0.891 116 L HN 0.221 nan 8.230 nan 0.000 0.431 117 A N -0.904 121.727 122.820 -0.315 0.000 1.902 117 A HA -0.228 4.093 4.320 0.001 0.000 0.217 117 A C 2.178 179.587 177.584 -0.292 0.000 1.181 117 A CA 1.807 53.475 52.037 -0.615 0.000 0.623 117 A CB -0.672 17.725 19.000 -1.005 0.000 0.818 117 A HN 0.637 nan 8.150 nan 0.000 0.443 118 E N -1.727 118.382 120.200 -0.151 0.000 2.110 118 E HA -0.184 4.166 4.350 0.001 0.000 0.193 118 E C 1.153 177.627 176.600 -0.209 0.000 0.988 118 E CA 1.458 57.778 56.400 -0.133 0.000 0.804 118 E CB -0.189 29.440 29.700 -0.119 0.000 0.745 118 E HN 0.840 nan 8.360 nan 0.000 0.458 119 Y N -1.125 119.121 120.300 -0.090 0.000 2.458 119 Y HA 0.295 4.846 4.550 0.001 0.000 0.256 119 Y C 1.753 177.616 175.900 -0.062 0.000 1.159 119 Y CA 0.174 58.232 58.100 -0.069 0.000 1.261 119 Y CB 0.407 38.822 38.460 -0.075 0.000 1.119 119 Y HN 0.021 nan 8.280 nan 0.000 0.524 120 A N -0.623 122.227 122.820 0.051 0.000 1.970 120 A HA 0.001 4.321 4.320 0.001 0.000 0.216 120 A C 1.715 179.301 177.584 0.002 0.000 1.170 120 A CA 1.186 53.231 52.037 0.014 0.000 0.645 120 A CB -0.477 18.502 19.000 -0.035 0.000 0.816 120 A HN 0.239 nan 8.150 nan 0.000 0.447 121 S N -2.485 113.214 115.700 -0.002 0.000 3.382 121 S HA -0.155 4.316 4.470 0.001 0.000 0.293 121 S C 0.054 174.598 174.600 -0.094 0.000 1.262 121 S CA 0.823 58.997 58.200 -0.044 0.000 0.969 121 S CB -2.784 60.392 63.200 -0.040 0.000 1.136 121 S HN 1.955 nan 8.310 nan 0.000 0.635 122 V N -3.933 115.933 119.914 -0.080 0.000 3.147 122 V HA 0.832 4.953 4.120 0.001 0.000 0.306 122 V C -3.078 172.933 176.094 -0.139 0.000 1.209 122 V CA -2.832 59.373 62.300 -0.159 0.000 1.023 122 V CB 1.565 33.319 31.823 -0.115 0.000 1.059 122 V HN -0.126 nan 8.190 nan 0.000 0.435 123 P HA 0.284 nan 4.420 nan 0.000 0.265 123 P C -0.785 176.220 177.300 -0.493 0.000 1.193 123 P CA 0.254 63.209 63.100 -0.242 0.000 0.765 123 P CB 0.688 32.309 31.700 -0.132 0.000 0.823 124 V N 4.756 124.577 119.914 -0.155 0.000 2.540 124 V HA 0.423 4.544 4.120 0.001 0.000 0.302 124 V C -0.600 175.328 176.094 -0.277 0.000 1.035 124 V CA -0.476 61.571 62.300 -0.421 0.000 0.873 124 V CB 1.532 33.171 31.823 -0.307 0.000 0.992 124 V HN 0.552 nan 8.190 nan 0.000 0.428 125 W N 2.493 123.917 121.300 0.206 0.000 2.529 125 W HA 0.418 5.078 4.660 0.001 0.000 0.321 125 W C 0.018 176.665 176.519 0.213 0.000 1.047 125 W CA -1.236 56.291 57.345 0.303 0.000 1.216 125 W CB 1.293 30.989 29.460 0.393 0.000 1.357 125 W HN 0.503 nan 8.180 nan 0.000 0.489 126 N N 1.291 120.273 118.700 0.469 0.000 2.402 126 N HA 0.156 4.897 4.740 0.001 0.000 0.252 126 N C 0.894 176.620 175.510 0.361 0.000 1.118 126 N CA 0.096 53.340 53.050 0.323 0.000 0.945 126 N CB 0.998 39.630 38.487 0.241 0.000 1.147 126 N HN 0.601 nan 8.380 nan 0.000 0.495 127 G N 2.713 111.628 108.800 0.192 0.000 3.141 127 G HA2 0.306 4.266 3.960 0.001 0.000 0.218 127 G HA3 0.306 4.266 3.960 0.001 0.000 0.218 127 G C 0.161 175.118 174.900 0.095 0.000 1.170 127 G CA -0.057 45.158 45.100 0.193 0.000 0.769 127 G HN 0.659 nan 8.290 nan 0.000 0.546 128 L N -0.179 121.058 121.223 0.023 0.000 5.660 128 L HA 0.117 4.458 4.340 0.001 0.000 0.233 128 L C -0.669 176.132 176.870 -0.116 0.000 1.136 128 L CA -0.035 54.684 54.840 -0.202 0.000 0.683 128 L CB -0.358 41.341 42.059 -0.600 0.000 1.392 128 L HN 0.288 nan 8.230 nan 0.000 0.147 129 T N 0.028 114.561 114.554 -0.034 0.000 2.831 129 T HA 0.505 4.856 4.350 0.001 0.000 0.287 129 T C 0.576 175.246 174.700 -0.050 0.000 1.070 129 T CA -0.331 61.773 62.100 0.007 0.000 1.010 129 T CB 1.414 70.364 68.868 0.136 0.000 1.264 129 T HN 0.587 nan 8.240 nan 0.000 0.532 130 N N 0.618 119.298 118.700 -0.034 0.000 2.166 130 N HA -0.073 4.668 4.740 0.001 0.000 0.186 130 N C 1.469 176.911 175.510 -0.113 0.000 1.019 130 N CA 1.432 54.446 53.050 -0.060 0.000 0.856 130 N CB -0.324 38.162 38.487 -0.001 0.000 0.993 130 N HN 0.691 nan 8.380 nan 0.000 0.426 131 E N -1.074 119.049 120.200 -0.129 0.000 2.190 131 E HA 0.186 4.537 4.350 0.001 0.000 0.191 131 E C -0.297 175.828 176.600 -0.791 0.000 0.978 131 E CA 0.525 56.675 56.400 -0.417 0.000 0.839 131 E CB 0.194 29.692 29.700 -0.337 0.000 0.787 131 E HN 0.193 nan 8.360 nan 0.000 0.473 132 F N -1.345 118.608 119.950 0.005 0.000 2.613 132 F HA 0.423 4.950 4.527 0.001 0.000 0.310 132 F C -0.303 175.558 175.800 0.102 0.000 1.085 132 F CA -1.072 56.943 58.000 0.025 0.000 0.945 132 F CB 1.816 40.819 39.000 0.005 0.000 1.298 132 F HN -0.169 nan 8.300 nan 0.000 0.455 133 H N 3.142 122.317 119.070 0.174 0.000 2.514 133 H HA 0.314 4.871 4.556 0.001 0.000 0.226 133 H C -2.270 173.142 175.328 0.141 0.000 1.421 133 H CA -2.854 53.272 56.048 0.130 0.000 1.394 133 H CB 0.833 30.638 29.762 0.071 0.000 1.701 133 H HN 0.171 nan 8.280 nan 0.000 0.515 134 P HA -0.202 nan 4.420 nan 0.000 0.216 134 P C 1.423 178.870 177.300 0.245 0.000 1.153 134 P CA 2.072 65.268 63.100 0.160 0.000 0.858 134 P CB 0.116 31.778 31.700 -0.064 0.000 0.789 135 T N -3.058 111.675 114.554 0.299 0.000 2.915 135 T HA -0.187 4.164 4.350 0.001 0.000 0.269 135 T C 2.116 176.752 174.700 -0.107 0.000 1.071 135 T CA 1.291 63.468 62.100 0.127 0.000 1.132 135 T CB -0.857 68.091 68.868 0.134 0.000 0.878 135 T HN 0.032 nan 8.240 nan 0.000 0.479 136 Q N 0.827 120.411 119.800 -0.360 0.000 2.020 136 Q HA -0.006 4.334 4.340 0.001 0.000 0.202 136 Q C 2.200 178.100 176.000 -0.168 0.000 0.982 136 Q CA 1.304 56.883 55.803 -0.374 0.000 0.838 136 Q CB -0.781 27.560 28.738 -0.662 0.000 0.899 136 Q HN 0.414 nan 8.270 nan 0.000 0.423 137 L N 0.170 121.307 121.223 -0.142 0.000 2.127 137 L HA -0.161 4.180 4.340 0.001 0.000 0.211 137 L C 2.247 179.054 176.870 -0.106 0.000 1.089 137 L CA 1.433 56.201 54.840 -0.120 0.000 0.757 137 L CB -1.165 40.828 42.059 -0.111 0.000 0.899 137 L HN 0.393 nan 8.230 nan 0.000 0.434 138 L N -0.794 120.387 121.223 -0.070 0.000 2.046 138 L HA -0.187 4.154 4.340 0.001 0.000 0.208 138 L C 2.783 179.597 176.870 -0.093 0.000 1.077 138 L CA 1.248 56.038 54.840 -0.084 0.000 0.747 138 L CB -0.762 41.230 42.059 -0.112 0.000 0.896 138 L HN 0.217 nan 8.230 nan 0.000 0.432 139 A N 0.057 122.821 122.820 -0.093 0.000 1.902 139 A HA -0.212 4.108 4.320 0.001 0.000 0.217 139 A C 1.917 179.464 177.584 -0.060 0.000 1.181 139 A CA 1.892 53.886 52.037 -0.071 0.000 0.623 139 A CB -0.486 18.470 19.000 -0.073 0.000 0.818 139 A HN 0.367 nan 8.150 nan 0.000 0.443 140 D N 0.292 120.651 120.400 -0.068 0.000 2.097 140 D HA -0.130 4.510 4.640 0.001 0.000 0.195 140 D C 1.968 178.188 176.300 -0.133 0.000 0.989 140 D CA 1.203 55.160 54.000 -0.070 0.000 0.827 140 D CB -0.472 40.325 40.800 -0.005 0.000 0.966 140 D HN 0.456 nan 8.370 nan 0.000 0.456 141 L N 0.188 121.313 121.223 -0.163 0.000 2.046 141 L HA -0.147 4.194 4.340 0.001 0.000 0.208 141 L C 2.439 179.332 176.870 0.039 0.000 1.077 141 L CA 0.463 55.183 54.840 -0.201 0.000 0.747 141 L CB -0.356 41.473 42.059 -0.384 0.000 0.896 141 L HN 0.061 nan 8.230 nan 0.000 0.432 142 L N -0.685 120.554 121.223 0.026 0.000 2.141 142 L HA -0.145 4.195 4.340 0.001 0.000 0.209 142 L C 2.363 179.275 176.870 0.070 0.000 1.094 142 L CA 1.938 56.819 54.840 0.068 0.000 0.763 142 L CB -0.658 41.411 42.059 0.017 0.000 0.908 142 L HN 0.125 nan 8.230 nan 0.000 0.437 143 T N -0.462 114.115 114.554 0.038 0.000 2.737 143 T HA -0.163 4.188 4.350 0.001 0.000 0.265 143 T C 1.882 176.659 174.700 0.130 0.000 1.038 143 T CA 2.021 64.173 62.100 0.087 0.000 1.144 143 T CB -0.223 68.645 68.868 0.001 0.000 0.866 143 T HN 0.309 nan 8.240 nan 0.000 0.434 144 M N 0.867 120.428 119.600 -0.066 0.000 2.117 144 M HA -0.163 4.318 4.480 0.001 0.000 0.262 144 M C 2.596 179.040 176.300 0.241 0.000 1.065 144 M CA 1.629 56.835 55.300 -0.157 0.000 1.114 144 M CB -0.403 31.942 32.600 -0.424 0.000 1.361 144 M HN 0.162 nan 8.290 nan 0.000 0.408 145 Q N 0.927 120.869 119.800 0.237 0.000 2.096 145 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 145 Q C 1.616 177.664 176.000 0.080 0.000 0.982 145 Q CA 1.806 57.690 55.803 0.135 0.000 0.850 145 Q CB -0.025 28.772 28.738 0.098 0.000 0.901 145 Q HN 0.515 nan 8.270 nan 0.000 0.422 146 E N -1.117 119.127 120.200 0.073 0.000 2.204 146 E HA -0.166 4.185 4.350 0.001 0.000 0.194 146 E C 1.609 178.145 176.600 -0.106 0.000 0.989 146 E CA 0.783 57.166 56.400 -0.029 0.000 0.824 146 E CB 0.003 29.669 29.700 -0.056 0.000 0.756 146 E HN 0.518 nan 8.360 nan 0.000 0.477 147 H N -0.848 118.306 119.070 0.141 0.000 2.553 147 H HA 0.198 4.754 4.556 0.001 0.000 0.265 147 H C 0.427 175.861 175.328 0.176 0.000 0.964 147 H CA 0.546 56.705 56.048 0.185 0.000 1.156 147 H CB 0.710 30.655 29.762 0.306 0.000 1.411 147 H HN 0.045 nan 8.280 nan 0.000 0.558 148 L N 2.786 124.150 121.223 0.235 0.000 2.625 148 L HA 0.230 4.571 4.340 0.001 0.000 0.255 148 L C -2.491 174.416 176.870 0.063 0.000 1.493 148 L CA -1.512 53.417 54.840 0.149 0.000 0.796 148 L CB 1.709 43.898 42.059 0.216 0.000 1.064 148 L HN -0.094 nan 8.230 nan 0.000 0.516 149 P HA 0.036 nan 4.420 nan 0.000 0.265 149 P C 0.630 177.913 177.300 -0.028 0.000 1.193 149 P CA 0.868 63.955 63.100 -0.021 0.000 0.765 149 P CB 0.939 32.619 31.700 -0.033 0.000 0.823 150 G N 1.296 110.066 108.800 -0.051 0.000 2.351 150 G HA2 -0.209 3.752 3.960 0.001 0.000 0.297 150 G HA3 -0.209 3.752 3.960 0.001 0.000 0.297 150 G C -0.252 174.622 174.900 -0.043 0.000 1.054 150 G CA 0.217 45.286 45.100 -0.050 0.000 1.123 150 G HN 0.756 nan 8.290 nan 0.000 0.512 151 K N -0.489 119.872 120.400 -0.065 0.000 2.606 151 K HA 0.676 4.997 4.320 0.001 0.000 0.259 151 K C 0.199 176.729 176.600 -0.116 0.000 1.001 151 K CA 0.292 56.551 56.287 -0.045 0.000 0.881 151 K CB 1.099 33.603 32.500 0.007 0.000 1.288 151 K HN 1.110 nan 8.250 nan 0.000 0.452 152 A N 3.030 125.787 122.820 -0.105 0.000 2.366 152 A HA 0.340 4.660 4.320 0.001 0.000 0.249 152 A C 0.464 177.991 177.584 -0.094 0.000 1.084 152 A CA -0.075 51.857 52.037 -0.174 0.000 0.794 152 A CB -0.053 18.901 19.000 -0.077 0.000 1.034 152 A HN 0.699 nan 8.150 nan 0.000 0.491 153 F N 0.864 120.840 119.950 0.043 0.000 2.202 153 F HA -0.208 4.320 4.527 0.001 0.000 0.301 153 F C 2.122 177.952 175.800 0.049 0.000 1.082 153 F CA 2.111 60.140 58.000 0.049 0.000 1.313 153 F CB -0.848 38.170 39.000 0.030 0.000 1.024 153 F HN 0.809 nan 8.300 nan 0.000 0.495 154 N N 0.019 118.834 118.700 0.191 0.000 2.521 154 N HA -0.112 4.628 4.740 0.001 0.000 0.188 154 N C 0.869 176.435 175.510 0.093 0.000 1.146 154 N CA 0.874 53.998 53.050 0.124 0.000 0.893 154 N CB -0.673 37.866 38.487 0.087 0.000 0.975 154 N HN 0.355 nan 8.380 nan 0.000 0.451 155 E N -0.613 119.642 120.200 0.092 0.000 2.481 155 E HA 0.181 4.532 4.350 0.001 0.000 0.198 155 E C -0.100 176.559 176.600 0.099 0.000 1.027 155 E CA 0.005 56.447 56.400 0.071 0.000 0.900 155 E CB 0.253 29.978 29.700 0.043 0.000 0.993 155 E HN 0.458 nan 8.360 nan 0.000 0.482 156 M N 0.731 120.423 119.600 0.154 0.000 2.363 156 M HA 0.271 4.752 4.480 0.001 0.000 0.343 156 M C -0.311 176.095 176.300 0.177 0.000 1.165 156 M CA -0.148 55.273 55.300 0.202 0.000 1.046 156 M CB 2.000 34.803 32.600 0.338 0.000 1.648 156 M HN -0.273 nan 8.290 nan 0.000 0.452 157 T N 3.451 118.106 114.554 0.168 0.000 2.770 157 T HA 0.609 4.960 4.350 0.001 0.000 0.283 157 T C -1.191 173.630 174.700 0.202 0.000 0.988 157 T CA -0.549 61.634 62.100 0.139 0.000 0.957 157 T CB 0.975 69.897 68.868 0.090 0.000 0.930 157 T HN 0.436 nan 8.240 nan 0.000 0.443 158 L N 5.211 126.540 121.223 0.176 0.000 2.356 158 L HA 0.760 5.101 4.340 0.001 0.000 0.277 158 L C -1.153 175.809 176.870 0.152 0.000 0.996 158 L CA -0.590 54.372 54.840 0.204 0.000 0.822 158 L CB 1.566 43.707 42.059 0.137 0.000 1.256 158 L HN 0.410 nan 8.230 nan 0.000 0.413 159 V N 5.356 125.383 119.914 0.188 0.000 2.459 159 V HA 0.379 4.499 4.120 0.001 0.000 0.295 159 V C -1.154 175.070 176.094 0.217 0.000 1.029 159 V CA -0.547 61.856 62.300 0.172 0.000 0.874 159 V CB 1.386 33.306 31.823 0.161 0.000 0.985 159 V HN 0.706 nan 8.190 nan 0.000 0.438 160 Y N 4.388 124.731 120.300 0.071 0.000 2.328 160 Y HA 0.764 5.315 4.550 0.001 0.000 0.336 160 Y C -0.021 175.948 175.900 0.115 0.000 0.960 160 Y CA -0.601 57.540 58.100 0.068 0.000 1.134 160 Y CB 1.247 39.657 38.460 -0.083 0.000 1.166 160 Y HN 0.744 nan 8.280 nan 0.000 0.464 161 A N 4.238 126.838 122.820 -0.367 0.000 2.340 161 A HA 0.931 5.252 4.320 0.001 0.000 0.331 161 A C 0.427 177.832 177.584 -0.298 0.000 1.140 161 A CA 0.067 52.018 52.037 -0.144 0.000 0.801 161 A CB 0.778 19.844 19.000 0.110 0.000 1.234 161 A HN 1.792 nan 8.150 nan 0.000 0.469 162 G N 0.667 109.452 108.800 -0.025 0.000 2.545 162 G HA2 -0.003 3.958 3.960 0.001 0.000 0.211 162 G HA3 -0.003 3.958 3.960 0.001 0.000 0.211 162 G C -0.601 174.357 174.900 0.098 0.000 1.167 162 G CA 0.114 45.284 45.100 0.118 0.000 1.151 162 G HN 1.078 nan 8.290 nan 0.000 0.581 163 D N 2.083 122.633 120.400 0.250 0.000 2.416 163 D HA 0.601 5.242 4.640 0.001 0.000 0.240 163 D C 1.301 177.814 176.300 0.355 0.000 1.250 163 D CA 0.870 55.001 54.000 0.219 0.000 0.967 163 D CB 0.565 41.487 40.800 0.203 0.000 1.059 163 D HN 0.948 nan 8.370 nan 0.000 0.512 164 A N 4.053 127.047 122.820 0.289 0.000 2.208 164 A HA -0.069 4.252 4.320 0.001 0.000 0.209 164 A C 1.627 179.226 177.584 0.025 0.000 1.161 164 A CA 0.308 52.477 52.037 0.220 0.000 0.782 164 A CB -0.056 19.048 19.000 0.173 0.000 0.816 164 A HN 0.515 nan 8.150 nan 0.000 0.477 165 R N 0.526 121.048 120.500 0.036 0.000 2.507 165 R HA 0.142 4.482 4.340 0.001 0.000 0.298 165 R C 0.142 176.400 176.300 -0.070 0.000 0.999 165 R CA 0.012 56.097 56.100 -0.026 0.000 1.082 165 R CB -0.851 29.453 30.300 0.007 0.000 1.246 165 R HN 0.487 nan 8.270 nan 0.000 0.553 166 N N 0.369 119.031 118.700 -0.063 0.000 2.476 166 N HA -0.012 4.729 4.740 0.001 0.000 0.287 166 N C 0.325 175.738 175.510 -0.162 0.000 1.262 166 N CA -0.358 52.644 53.050 -0.081 0.000 0.980 166 N CB 0.091 38.571 38.487 -0.011 0.000 1.163 166 N HN 0.073 nan 8.380 nan 0.000 0.592 167 N N -0.377 118.233 118.700 -0.149 0.000 2.205 167 N HA -0.177 4.564 4.740 0.001 0.000 0.186 167 N C 1.177 176.584 175.510 -0.171 0.000 1.015 167 N CA 1.659 54.596 53.050 -0.188 0.000 0.862 167 N CB -0.412 38.016 38.487 -0.098 0.000 0.986 167 N HN 0.417 nan 8.380 nan 0.000 0.429 168 M N 0.110 119.616 119.600 -0.156 0.000 2.200 168 M HA 0.143 4.624 4.480 0.001 0.000 0.265 168 M C 2.266 178.240 176.300 -0.545 0.000 1.066 168 M CA 1.286 56.425 55.300 -0.269 0.000 1.127 168 M CB -1.641 30.848 32.600 -0.186 0.000 1.379 168 M HN 0.390 nan 8.290 nan 0.000 0.420 169 G N 1.237 109.685 108.800 -0.587 0.000 2.480 169 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 169 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 169 G C 1.420 176.101 174.900 -0.366 0.000 1.200 169 G CA 0.900 45.644 45.100 -0.593 0.000 0.782 169 G HN 0.396 nan 8.290 nan 0.000 0.554 170 N N 0.949 119.468 118.700 -0.302 0.000 2.137 170 N HA -0.094 4.647 4.740 0.001 0.000 0.190 170 N C 2.451 177.905 175.510 -0.093 0.000 1.017 170 N CA 1.432 54.332 53.050 -0.250 0.000 0.859 170 N CB -0.435 37.709 38.487 -0.572 0.000 1.002 170 N HN 0.243 nan 8.380 nan 0.000 0.428 171 S N 0.466 116.098 115.700 -0.113 0.000 2.428 171 S HA 0.071 4.542 4.470 0.001 0.000 0.230 171 S C 1.890 176.416 174.600 -0.123 0.000 1.014 171 S CA 0.549 58.744 58.200 -0.009 0.000 0.957 171 S CB 0.030 63.221 63.200 -0.015 0.000 0.784 171 S HN 0.245 nan 8.310 nan 0.000 0.499 172 M N 1.144 120.593 119.600 -0.252 0.000 2.132 172 M HA 0.045 4.526 4.480 0.001 0.000 0.263 172 M C 1.989 178.186 176.300 -0.171 0.000 1.065 172 M CA 1.238 56.370 55.300 -0.280 0.000 1.122 172 M CB -1.365 30.991 32.600 -0.406 0.000 1.365 172 M HN 0.309 nan 8.290 nan 0.000 0.411 173 L N -0.353 120.788 121.223 -0.137 0.000 2.012 173 L HA -0.240 4.101 4.340 0.001 0.000 0.210 173 L C 2.399 179.243 176.870 -0.044 0.000 1.073 173 L CA 1.383 56.175 54.840 -0.081 0.000 0.748 173 L CB -0.711 41.314 42.059 -0.058 0.000 0.891 173 L HN 0.372 nan 8.230 nan 0.000 0.431 174 E N 0.132 120.327 120.200 -0.009 0.000 2.051 174 E HA -0.222 4.129 4.350 0.001 0.000 0.192 174 E C 2.320 178.899 176.600 -0.034 0.000 0.991 174 E CA 1.205 57.605 56.400 -0.000 0.000 0.799 174 E CB -0.184 29.534 29.700 0.031 0.000 0.748 174 E HN 0.505 nan 8.360 nan 0.000 0.449 175 A N 1.564 124.342 122.820 -0.070 0.000 1.933 175 A HA -0.126 4.195 4.320 0.001 0.000 0.218 175 A C 2.387 179.903 177.584 -0.113 0.000 1.175 175 A CA 1.732 53.703 52.037 -0.111 0.000 0.628 175 A CB -0.564 18.332 19.000 -0.174 0.000 0.814 175 A HN 0.293 nan 8.150 nan 0.000 0.444 176 A N -0.061 122.702 122.820 -0.095 0.000 1.877 176 A HA 0.166 4.487 4.320 0.001 0.000 0.216 176 A C 2.525 180.089 177.584 -0.033 0.000 1.186 176 A CA 2.056 54.054 52.037 -0.065 0.000 0.620 176 A CB -1.118 17.848 19.000 -0.058 0.000 0.822 176 A HN 1.129 nan 8.150 nan 0.000 0.443 177 A N -0.381 122.421 122.820 -0.029 0.000 1.948 177 A HA -0.111 4.209 4.320 0.001 0.000 0.220 177 A C 2.007 179.593 177.584 0.004 0.000 1.177 177 A CA 1.741 53.772 52.037 -0.011 0.000 0.636 177 A CB -0.541 18.452 19.000 -0.012 0.000 0.815 177 A HN 0.499 nan 8.150 nan 0.000 0.449 178 L N -0.893 120.332 121.223 0.002 0.000 2.585 178 L HA 0.039 4.380 4.340 0.001 0.000 0.226 178 L C 2.196 179.091 176.870 0.041 0.000 1.113 178 L CA 1.135 55.992 54.840 0.028 0.000 0.876 178 L CB 0.004 42.088 42.059 0.041 0.000 1.072 178 L HN 0.645 nan 8.230 nan 0.000 0.468 179 T N -5.749 108.817 114.554 0.019 0.000 2.964 179 T HA 0.250 4.601 4.350 0.001 0.000 0.249 179 T C 1.424 176.198 174.700 0.122 0.000 1.000 179 T CA 0.602 62.747 62.100 0.075 0.000 0.992 179 T CB 0.936 69.753 68.868 -0.086 0.000 1.087 179 T HN 0.222 nan 8.240 nan 0.000 0.489 180 G N 1.740 110.580 108.800 0.067 0.000 2.132 180 G HA2 -0.185 3.776 3.960 0.001 0.000 0.234 180 G HA3 -0.185 3.776 3.960 0.001 0.000 0.234 180 G C -0.035 174.915 174.900 0.083 0.000 0.989 180 G CA 0.093 45.236 45.100 0.072 0.000 0.676 180 G HN 0.651 nan 8.290 nan 0.000 0.522 181 L N 0.424 121.691 121.223 0.073 0.000 2.482 181 L HA 0.316 4.657 4.340 0.001 0.000 0.273 181 L C 0.792 177.695 176.870 0.056 0.000 1.228 181 L CA 0.179 55.068 54.840 0.082 0.000 0.827 181 L CB 0.383 42.459 42.059 0.028 0.000 1.099 181 L HN 0.261 nan 8.230 nan 0.000 0.494 182 D N 2.531 122.973 120.400 0.070 0.000 2.479 182 D HA 0.259 4.899 4.640 0.001 0.000 0.218 182 D C -0.843 175.485 176.300 0.046 0.000 1.131 182 D CA -0.471 53.559 54.000 0.050 0.000 0.916 182 D CB 0.594 41.429 40.800 0.058 0.000 1.022 182 D HN 0.129 nan 8.370 nan 0.000 0.515 183 L N 4.221 125.454 121.223 0.017 0.000 2.305 183 L HA 0.478 4.819 4.340 0.001 0.000 0.281 183 L C -0.604 176.267 176.870 0.002 0.000 1.085 183 L CA -0.156 54.687 54.840 0.005 0.000 0.813 183 L CB 0.646 42.684 42.059 -0.035 0.000 1.157 183 L HN 0.235 nan 8.230 nan 0.000 0.436 184 R N 5.938 126.455 120.500 0.029 0.000 2.360 184 R HA 0.454 4.795 4.340 0.001 0.000 0.318 184 R C -1.424 174.901 176.300 0.043 0.000 0.950 184 R CA -0.854 55.262 56.100 0.027 0.000 0.837 184 R CB 1.275 31.611 30.300 0.060 0.000 1.165 184 R HN 0.448 nan 8.270 nan 0.000 0.458 185 L N 3.694 124.908 121.223 -0.015 0.000 2.272 185 L HA 0.278 4.619 4.340 0.001 0.000 0.284 185 L C -0.355 176.527 176.870 0.020 0.000 1.045 185 L CA -0.541 54.308 54.840 0.016 0.000 0.842 185 L CB 1.674 43.667 42.059 -0.109 0.000 1.224 185 L HN 0.300 nan 8.230 nan 0.000 0.430 186 V N 4.025 124.013 119.914 0.123 0.000 2.320 186 V HA 0.850 4.971 4.120 0.001 0.000 0.265 186 V C 0.351 176.550 176.094 0.176 0.000 1.048 186 V CA -0.174 62.246 62.300 0.200 0.000 0.865 186 V CB 0.377 32.342 31.823 0.237 0.000 1.043 186 V HN 0.847 nan 8.190 nan 0.000 0.474 187 A N 7.266 130.161 122.820 0.126 0.000 2.586 187 A HA 0.882 5.203 4.320 0.001 0.000 0.291 187 A C -3.207 174.276 177.584 -0.169 0.000 1.062 187 A CA -1.246 50.601 52.037 -0.317 0.000 0.666 187 A CB 1.858 20.844 19.000 -0.023 0.000 1.281 187 A HN 0.460 nan 8.150 nan 0.000 0.421 188 P HA 0.153 nan 4.420 nan 0.000 0.275 188 P C 0.174 177.185 177.300 -0.481 0.000 1.228 188 P CA 0.166 63.076 63.100 -0.316 0.000 0.786 188 P CB 0.836 32.363 31.700 -0.288 0.000 0.927 189 Q N 2.027 121.305 119.800 -0.871 0.000 2.217 189 Q HA -0.226 4.114 4.340 0.001 0.000 0.209 189 Q C 2.035 177.629 176.000 -0.677 0.000 0.988 189 Q CA 2.264 57.179 55.803 -1.479 0.000 0.878 189 Q CB -0.592 27.462 28.738 -1.140 0.000 0.909 189 Q HN 0.599 nan 8.270 nan 0.000 0.424 190 A N -0.282 122.309 122.820 -0.380 0.000 2.070 190 A HA -0.137 4.183 4.320 0.001 0.000 0.220 190 A C 1.732 179.248 177.584 -0.113 0.000 1.159 190 A CA 0.925 52.841 52.037 -0.201 0.000 0.656 190 A CB -0.128 18.775 19.000 -0.162 0.000 0.800 190 A HN 0.466 nan 8.150 nan 0.000 0.453 191 C N -1.112 118.137 119.300 -0.086 0.000 2.760 191 C HA 0.274 4.735 4.460 0.001 0.000 0.293 191 C C -0.203 174.911 174.990 0.207 0.000 1.383 191 C CA -1.543 57.491 59.018 0.026 0.000 1.771 191 C CB -1.777 25.949 27.740 -0.023 0.000 2.353 191 C HN 0.606 nan 8.230 nan 0.000 0.578 192 W N 3.387 124.649 121.300 -0.065 0.000 2.272 192 W HA 0.354 5.015 4.660 0.001 0.000 0.318 192 W C -1.783 174.706 176.519 -0.050 0.000 1.255 192 W CA -2.554 54.763 57.345 -0.048 0.000 1.200 192 W CB -0.214 29.222 29.460 -0.039 0.000 1.170 192 W HN 0.127 nan 8.180 nan 0.000 0.549 193 P HA -0.005 nan 4.420 nan 0.000 0.277 193 P C -0.283 177.041 177.300 0.040 0.000 1.276 193 P CA -0.347 62.764 63.100 0.018 0.000 0.788 193 P CB 0.689 32.351 31.700 -0.062 0.000 1.114 194 E N -0.261 119.944 120.200 0.008 0.000 2.480 194 E HA 0.029 4.380 4.350 0.001 0.000 0.258 194 E C 1.247 177.863 176.600 0.026 0.000 0.984 194 E CA -0.112 56.302 56.400 0.022 0.000 0.930 194 E CB 0.516 30.221 29.700 0.009 0.000 0.936 194 E HN 0.396 nan 8.360 nan 0.000 0.466 195 A N 5.214 128.062 122.820 0.046 0.000 1.917 195 A HA -0.257 4.064 4.320 0.001 0.000 0.219 195 A C 2.167 179.763 177.584 0.021 0.000 1.182 195 A CA 2.076 54.138 52.037 0.042 0.000 0.633 195 A CB -0.723 18.312 19.000 0.059 0.000 0.819 195 A HN 0.803 nan 8.150 nan 0.000 0.448 196 A N -0.704 122.129 122.820 0.021 0.000 1.908 196 A HA -0.082 4.239 4.320 0.001 0.000 0.218 196 A C 2.155 179.747 177.584 0.013 0.000 1.181 196 A CA 1.854 53.901 52.037 0.016 0.000 0.627 196 A CB -0.601 18.409 19.000 0.018 0.000 0.818 196 A HN 0.759 nan 8.150 nan 0.000 0.445 197 L N -0.295 120.939 121.223 0.017 0.000 2.109 197 L HA -0.049 4.292 4.340 0.001 0.000 0.207 197 L C 2.328 179.198 176.870 -0.000 0.000 1.086 197 L CA 1.598 56.450 54.840 0.021 0.000 0.760 197 L CB -0.363 41.719 42.059 0.039 0.000 0.910 197 L HN 0.139 nan 8.230 nan 0.000 0.437 198 V N -0.739 119.165 119.914 -0.017 0.000 2.358 198 V HA -0.277 3.844 4.120 0.001 0.000 0.246 198 V C 2.454 178.529 176.094 -0.033 0.000 1.047 198 V CA 2.160 64.434 62.300 -0.043 0.000 1.035 198 V CB -1.006 30.776 31.823 -0.068 0.000 0.658 198 V HN 0.522 nan 8.190 nan 0.000 0.452 199 T N -0.331 114.213 114.554 -0.017 0.000 2.622 199 T HA -0.266 4.085 4.350 0.001 0.000 0.266 199 T C 1.868 176.562 174.700 -0.010 0.000 1.047 199 T CA 1.977 64.071 62.100 -0.011 0.000 1.159 199 T CB -0.267 68.600 68.868 -0.001 0.000 0.863 199 T HN 0.693 nan 8.240 nan 0.000 0.422 200 E N 0.049 120.245 120.200 -0.006 0.000 2.049 200 E HA -0.203 4.147 4.350 0.001 0.000 0.198 200 E C 2.318 178.912 176.600 -0.009 0.000 1.007 200 E CA 1.745 58.142 56.400 -0.006 0.000 0.809 200 E CB -0.318 29.381 29.700 -0.003 0.000 0.749 200 E HN 0.497 nan 8.360 nan 0.000 0.450 201 C N 0.705 119.999 119.300 -0.011 0.000 2.435 201 C HA -0.025 4.435 4.460 0.001 0.000 0.279 201 C C 2.811 177.789 174.990 -0.020 0.000 1.321 201 C CA 0.849 59.858 59.018 -0.016 0.000 1.752 201 C CB -1.194 26.535 27.740 -0.019 0.000 1.959 201 C HN 0.497 nan 8.230 nan 0.000 0.500 202 R N 1.424 121.909 120.500 -0.025 0.000 2.073 202 R HA -0.111 4.230 4.340 0.001 0.000 0.234 202 R C 2.272 178.564 176.300 -0.013 0.000 1.134 202 R CA 1.762 57.847 56.100 -0.025 0.000 0.952 202 R CB -0.449 29.832 30.300 -0.031 0.000 0.850 202 R HN 0.437 nan 8.270 nan 0.000 0.433 203 A N 1.287 124.101 122.820 -0.010 0.000 1.883 203 A HA -0.162 4.159 4.320 0.001 0.000 0.217 203 A C 2.233 179.816 177.584 -0.002 0.000 1.186 203 A CA 1.472 53.507 52.037 -0.005 0.000 0.624 203 A CB -0.623 18.374 19.000 -0.005 0.000 0.822 203 A HN 0.378 nan 8.150 nan 0.000 0.444 204 L N -1.001 120.220 121.223 -0.003 0.000 2.093 204 L HA -0.155 4.185 4.340 0.001 0.000 0.208 204 L C 3.076 179.950 176.870 0.006 0.000 1.085 204 L CA 0.910 55.751 54.840 0.001 0.000 0.755 204 L CB -0.491 41.567 42.059 -0.002 0.000 0.904 204 L HN 0.446 nan 8.230 nan 0.000 0.435 205 A N -0.421 122.399 122.820 0.001 0.000 1.873 205 A HA -0.244 4.077 4.320 0.001 0.000 0.215 205 A C 2.225 179.817 177.584 0.013 0.000 1.186 205 A CA 1.492 53.532 52.037 0.005 0.000 0.616 205 A CB -0.453 18.544 19.000 -0.006 0.000 0.823 205 A HN 0.433 nan 8.150 nan 0.000 0.442 206 Q N -0.993 118.812 119.800 0.008 0.000 2.084 206 Q HA -0.259 4.082 4.340 0.001 0.000 0.202 206 Q C 2.321 178.330 176.000 0.015 0.000 0.978 206 Q CA 1.713 57.523 55.803 0.011 0.000 0.844 206 Q CB -0.206 28.535 28.738 0.006 0.000 0.898 206 Q HN 0.837 nan 8.270 nan 0.000 0.426 207 Q N 0.491 120.299 119.800 0.013 0.000 2.197 207 Q HA -0.171 4.169 4.340 0.001 0.000 0.207 207 Q C 0.820 176.833 176.000 0.022 0.000 0.984 207 Q CA 1.090 56.902 55.803 0.015 0.000 0.869 207 Q CB 0.140 28.885 28.738 0.012 0.000 0.906 207 Q HN 0.347 nan 8.270 nan 0.000 0.426 208 N N -1.171 117.545 118.700 0.028 0.000 2.268 208 N HA 0.093 4.833 4.740 0.001 0.000 0.204 208 N C 0.169 175.705 175.510 0.044 0.000 1.124 208 N CA 0.817 53.891 53.050 0.039 0.000 0.838 208 N CB 1.338 39.854 38.487 0.049 0.000 0.994 208 N HN 0.399 nan 8.380 nan 0.000 0.489 209 G N -0.010 108.810 108.800 0.035 0.000 2.132 209 G HA2 -0.179 3.782 3.960 0.001 0.000 0.228 209 G HA3 -0.179 3.782 3.960 0.001 0.000 0.228 209 G C 0.318 175.242 174.900 0.040 0.000 1.000 209 G CA 0.050 45.171 45.100 0.035 0.000 0.693 209 G HN 0.605 nan 8.290 nan 0.000 0.515 210 G N -1.185 107.637 108.800 0.036 0.000 3.222 210 G HA2 0.740 4.700 3.960 0.001 0.000 0.263 210 G HA3 0.740 4.700 3.960 0.001 0.000 0.263 210 G C -0.841 174.071 174.900 0.020 0.000 1.312 210 G CA 0.001 45.122 45.100 0.036 0.000 0.934 210 G HN 0.564 nan 8.290 nan 0.000 0.577 211 N N -1.718 116.990 118.700 0.014 0.000 3.020 211 N HA 0.463 5.204 4.740 0.001 0.000 0.248 211 N C -1.881 173.620 175.510 -0.014 0.000 1.480 211 N CA -0.506 52.544 53.050 -0.000 0.000 0.874 211 N CB 2.087 40.575 38.487 0.003 0.000 1.433 211 N HN 0.336 nan 8.380 nan 0.000 0.530 212 I N 1.341 121.892 120.570 -0.031 0.000 2.468 212 I HA 0.265 4.435 4.170 0.001 0.000 0.285 212 I C -0.676 175.394 176.117 -0.078 0.000 1.039 212 I CA -0.360 60.905 61.300 -0.057 0.000 1.074 212 I CB 2.030 39.987 38.000 -0.071 0.000 1.228 212 I HN 0.268 nan 8.210 nan 0.000 0.436 213 T N 6.936 121.440 114.554 -0.084 0.000 2.792 213 T HA 0.563 4.913 4.350 0.001 0.000 0.280 213 T C -0.505 174.083 174.700 -0.187 0.000 0.990 213 T CA -0.482 61.555 62.100 -0.105 0.000 0.960 213 T CB 1.587 70.428 68.868 -0.045 0.000 0.939 213 T HN 0.110 nan 8.240 nan 0.000 0.439 214 L N 3.148 124.171 121.223 -0.333 0.000 2.298 214 L HA 0.682 5.023 4.340 0.001 0.000 0.284 214 L C 0.355 176.946 176.870 -0.465 0.000 1.013 214 L CA 0.012 54.461 54.840 -0.651 0.000 0.824 214 L CB 1.618 42.909 42.059 -1.280 0.000 1.221 214 L HN 0.701 nan 8.230 nan 0.000 0.418 215 T N 0.965 115.460 114.554 -0.098 0.000 2.923 215 T HA 0.352 4.703 4.350 0.001 0.000 0.311 215 T C 0.502 175.457 174.700 0.426 0.000 1.183 215 T CA -0.406 61.847 62.100 0.255 0.000 1.020 215 T CB 1.224 70.188 68.868 0.161 0.000 1.165 215 T HN 0.716 nan 8.240 nan 0.000 0.482 216 E N 1.232 121.716 120.200 0.473 0.000 2.478 216 E HA 0.040 4.390 4.350 0.001 0.000 0.194 216 E C -0.120 176.701 176.600 0.369 0.000 1.045 216 E CA -0.026 56.638 56.400 0.441 0.000 0.868 216 E CB 0.345 30.218 29.700 0.289 0.000 0.885 216 E HN 0.461 nan 8.360 nan 0.000 0.505 217 D N 1.203 121.753 120.400 0.250 0.000 2.393 217 D HA 0.024 4.664 4.640 0.001 0.000 0.232 217 D C 1.115 177.494 176.300 0.133 0.000 1.192 217 D CA -0.095 53.995 54.000 0.150 0.000 0.882 217 D CB 1.457 42.325 40.800 0.113 0.000 1.038 217 D HN -0.183 nan 8.370 nan 0.000 0.499 218 V N 4.566 124.527 119.914 0.078 0.000 2.261 218 V HA -0.277 3.844 4.120 0.001 0.000 0.246 218 V C 2.508 178.635 176.094 0.055 0.000 1.047 218 V CA 2.195 64.531 62.300 0.060 0.000 1.015 218 V CB -0.741 31.056 31.823 -0.043 0.000 0.642 218 V HN 0.686 nan 8.190 nan 0.000 0.446 219 A N -0.102 122.738 122.820 0.033 0.000 1.873 219 A HA -0.308 4.013 4.320 0.001 0.000 0.218 219 A C 2.276 179.887 177.584 0.044 0.000 1.193 219 A CA 2.500 54.557 52.037 0.032 0.000 0.629 219 A CB -0.559 18.454 19.000 0.022 0.000 0.826 219 A HN 0.527 nan 8.150 nan 0.000 0.447 220 K N -0.838 119.593 120.400 0.052 0.000 2.057 220 K HA -0.028 4.292 4.320 0.001 0.000 0.206 220 K C 2.099 178.736 176.600 0.062 0.000 1.050 220 K CA 1.152 57.471 56.287 0.054 0.000 0.935 220 K CB -0.534 32.000 32.500 0.058 0.000 0.715 220 K HN 0.468 nan 8.250 nan 0.000 0.439 221 G N 0.417 109.265 108.800 0.080 0.000 2.422 221 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 221 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 221 G C 1.396 176.347 174.900 0.084 0.000 1.146 221 G CA 1.251 46.404 45.100 0.088 0.000 0.769 221 G HN 0.307 nan 8.290 nan 0.000 0.547 222 V N -2.129 117.834 119.914 0.081 0.000 3.647 222 V HA 0.320 4.441 4.120 0.001 0.000 0.279 222 V C 0.696 176.827 176.094 0.061 0.000 1.314 222 V CA -0.065 62.283 62.300 0.080 0.000 1.125 222 V CB 0.068 31.942 31.823 0.085 0.000 0.907 222 V HN 0.110 nan 8.190 nan 0.000 0.434 223 E N 2.007 122.237 120.200 0.051 0.000 2.480 223 E HA 0.232 4.582 4.350 0.001 0.000 0.258 223 E C 1.376 177.998 176.600 0.036 0.000 0.984 223 E CA 1.276 57.700 56.400 0.039 0.000 0.930 223 E CB 0.516 30.237 29.700 0.035 0.000 0.936 223 E HN 0.877 nan 8.360 nan 0.000 0.466 224 G N 3.112 111.929 108.800 0.028 0.000 2.162 224 G HA2 -0.317 3.644 3.960 0.001 0.000 0.260 224 G HA3 -0.317 3.644 3.960 0.001 0.000 0.260 224 G C 0.450 175.364 174.900 0.023 0.000 0.976 224 G CA 0.372 45.485 45.100 0.021 0.000 0.655 224 G HN 0.848 nan 8.290 nan 0.000 0.533 225 A N -0.070 122.770 122.820 0.034 0.000 2.511 225 A HA 0.496 4.816 4.320 0.001 0.000 0.242 225 A C 1.183 178.757 177.584 -0.017 0.000 1.069 225 A CA 0.917 52.981 52.037 0.045 0.000 0.763 225 A CB 0.295 19.343 19.000 0.080 0.000 1.001 225 A HN 0.280 nan 8.150 nan 0.000 0.498 226 D N 0.389 120.761 120.400 -0.048 0.000 2.301 226 D HA 0.158 4.799 4.640 0.001 0.000 0.206 226 D C -0.671 175.259 176.300 -0.617 0.000 0.979 226 D CA 1.330 55.142 54.000 -0.313 0.000 0.874 226 D CB 0.203 40.821 40.800 -0.303 0.000 0.968 226 D HN 0.505 nan 8.370 nan 0.000 0.510 227 F N 0.338 120.333 119.950 0.075 0.000 2.581 227 F HA 0.440 4.967 4.527 0.001 0.000 0.311 227 F C -0.238 175.624 175.800 0.103 0.000 1.113 227 F CA -0.818 57.226 58.000 0.073 0.000 0.935 227 F CB 2.062 41.105 39.000 0.070 0.000 1.232 227 F HN -0.358 nan 8.300 nan 0.000 0.445 228 I N 3.045 123.795 120.570 0.300 0.000 2.404 228 I HA 0.328 4.499 4.170 0.001 0.000 0.293 228 I C -1.430 174.822 176.117 0.225 0.000 0.992 228 I CA -0.960 60.507 61.300 0.278 0.000 1.149 228 I CB 1.982 40.158 38.000 0.293 0.000 1.315 228 I HN 0.542 nan 8.210 nan 0.000 0.446 229 Y N 5.169 125.491 120.300 0.037 0.000 2.446 229 Y HA 0.605 5.156 4.550 0.001 0.000 0.345 229 Y C -0.098 175.713 175.900 -0.149 0.000 0.984 229 Y CA -0.262 57.768 58.100 -0.118 0.000 1.058 229 Y CB 2.113 40.572 38.460 -0.001 0.000 1.220 229 Y HN 0.558 nan 8.280 nan 0.000 0.455 230 T N 2.717 117.251 114.554 -0.033 0.000 2.681 230 T HA 0.528 4.879 4.350 0.001 0.000 0.296 230 T C -2.206 172.288 174.700 -0.344 0.000 1.157 230 T CA -0.372 61.649 62.100 -0.133 0.000 1.025 230 T CB 1.643 70.554 68.868 0.071 0.000 1.441 230 T HN 0.748 nan 8.240 nan 0.000 0.504 231 D N -0.434 119.803 120.400 -0.271 0.000 2.671 231 D HA 0.387 5.028 4.640 0.001 0.000 0.273 231 D C -0.610 175.683 176.300 -0.011 0.000 1.264 231 D CA -0.094 53.749 54.000 -0.261 0.000 0.788 231 D CB 1.249 42.130 40.800 0.135 0.000 1.324 231 D HN 0.596 nan 8.370 nan 0.000 0.424 232 V N 0.447 120.411 119.914 0.083 0.000 2.901 232 V HA 0.113 4.233 4.120 0.001 0.000 0.307 232 V C 1.073 177.240 176.094 0.121 0.000 1.084 232 V CA -0.011 62.339 62.300 0.083 0.000 1.184 232 V CB 0.547 32.467 31.823 0.160 0.000 0.941 232 V HN 0.615 nan 8.190 nan 0.000 0.493 233 W N 2.148 123.516 121.300 0.114 0.000 2.678 233 W HA 0.282 4.943 4.660 0.001 0.000 0.256 233 W C 0.386 176.715 176.519 -0.317 0.000 1.280 233 W CA -0.094 57.219 57.345 -0.053 0.000 1.345 233 W CB -0.573 28.900 29.460 0.021 0.000 1.118 233 W HN 0.472 nan 8.180 nan 0.000 0.629 234 V N 0.701 120.372 119.914 -0.405 0.000 2.525 234 V HA 0.274 4.395 4.120 0.001 0.000 0.299 234 V C 0.206 176.123 176.094 -0.295 0.000 1.034 234 V CA -0.810 61.111 62.300 -0.631 0.000 0.863 234 V CB 1.739 32.615 31.823 -1.578 0.000 0.999 234 V HN -0.297 nan 8.190 nan 0.000 0.423 235 S N 4.572 120.186 115.700 -0.143 0.000 2.669 235 S HA 0.573 5.043 4.470 0.001 0.000 0.270 235 S C 0.165 174.756 174.600 -0.014 0.000 1.225 235 S CA -0.658 57.515 58.200 -0.045 0.000 0.991 235 S CB 0.916 64.092 63.200 -0.040 0.000 0.987 235 S HN 0.667 nan 8.310 nan 0.000 0.552 236 M N 1.953 121.554 119.600 0.003 0.000 2.260 236 M HA 0.179 4.659 4.480 0.001 0.000 0.348 236 M C 1.474 177.773 176.300 -0.000 0.000 1.342 236 M CA 1.123 56.434 55.300 0.017 0.000 1.040 236 M CB -0.417 32.169 32.600 -0.023 0.000 1.810 236 M HN 1.084 nan 8.290 nan 0.000 0.453 237 G N 2.077 110.926 108.800 0.083 0.000 2.258 237 G HA2 -0.189 3.772 3.960 0.001 0.000 0.233 237 G HA3 -0.189 3.772 3.960 0.001 0.000 0.233 237 G C -0.035 174.960 174.900 0.157 0.000 1.006 237 G CA -0.293 44.918 45.100 0.185 0.000 0.620 237 G HN 0.678 nan 8.290 nan 0.000 0.511 238 E N 1.117 121.359 120.200 0.071 0.000 2.366 238 E HA 0.535 4.886 4.350 0.001 0.000 0.266 238 E C 0.859 177.487 176.600 0.047 0.000 1.051 238 E CA -0.021 56.397 56.400 0.029 0.000 0.884 238 E CB 1.110 30.777 29.700 -0.055 0.000 1.006 238 E HN 0.698 nan 8.360 nan 0.000 0.417 239 A N 2.323 125.170 122.820 0.044 0.000 2.483 239 A HA -0.061 4.260 4.320 0.001 0.000 0.238 239 A C 1.178 178.817 177.584 0.093 0.000 1.070 239 A CA 0.093 52.172 52.037 0.070 0.000 0.770 239 A CB 0.189 19.222 19.000 0.055 0.000 1.008 239 A HN 0.788 nan 8.150 nan 0.000 0.497 240 K N 0.755 121.255 120.400 0.166 0.000 2.362 240 K HA -0.124 4.196 4.320 0.001 0.000 0.200 240 K C 0.501 177.277 176.600 0.294 0.000 1.046 240 K CA 1.767 58.235 56.287 0.301 0.000 0.952 240 K CB -0.037 32.645 32.500 0.304 0.000 0.753 240 K HN 0.597 nan 8.250 nan 0.000 0.466 241 E N 1.222 121.525 120.200 0.171 0.000 2.409 241 E HA -0.045 4.305 4.350 0.001 0.000 0.198 241 E C 1.305 177.975 176.600 0.116 0.000 1.024 241 E CA 0.646 57.137 56.400 0.151 0.000 0.861 241 E CB 0.081 29.840 29.700 0.098 0.000 0.788 241 E HN 0.225 nan 8.360 nan 0.000 0.521 242 K N -0.867 119.561 120.400 0.045 0.000 2.283 242 K HA -0.101 4.220 4.320 0.001 0.000 0.202 242 K C 1.539 178.095 176.600 -0.072 0.000 1.048 242 K CA 0.592 56.843 56.287 -0.060 0.000 0.948 242 K CB -0.282 32.120 32.500 -0.164 0.000 0.742 242 K HN 0.324 nan 8.250 nan 0.000 0.458 243 W N 1.383 122.688 121.300 0.008 0.000 2.355 243 W HA -0.193 4.468 4.660 0.001 0.000 0.309 243 W C 2.486 178.834 176.519 -0.285 0.000 1.206 243 W CA 1.342 58.628 57.345 -0.100 0.000 1.284 243 W CB -0.448 28.973 29.460 -0.065 0.000 1.145 243 W HN 0.078 nan 8.180 nan 0.000 0.502 244 A N 0.241 123.146 122.820 0.142 0.000 1.851 244 A HA -0.310 4.011 4.320 0.001 0.000 0.216 244 A C 1.864 179.461 177.584 0.021 0.000 1.195 244 A CA 2.129 54.245 52.037 0.131 0.000 0.622 244 A CB -1.257 17.935 19.000 0.320 0.000 0.831 244 A HN 0.416 nan 8.150 nan 0.000 0.444 245 E N -0.741 119.476 120.200 0.029 0.000 2.033 245 E HA -0.273 4.077 4.350 0.001 0.000 0.199 245 E C 2.313 178.864 176.600 -0.081 0.000 1.011 245 E CA 1.446 57.835 56.400 -0.018 0.000 0.815 245 E CB -0.136 29.554 29.700 -0.016 0.000 0.755 245 E HN 0.401 nan 8.360 nan 0.000 0.451 246 R N 0.099 120.537 120.500 -0.104 0.000 2.081 246 R HA -0.108 4.233 4.340 0.001 0.000 0.235 246 R C 2.501 178.634 176.300 -0.277 0.000 1.131 246 R CA 1.159 57.159 56.100 -0.165 0.000 0.960 246 R CB -0.669 29.550 30.300 -0.134 0.000 0.856 246 R HN 0.398 nan 8.270 nan 0.000 0.436 247 I N 0.640 121.074 120.570 -0.227 0.000 2.315 247 I HA -0.204 3.967 4.170 0.001 0.000 0.248 247 I C 2.532 178.477 176.117 -0.286 0.000 1.117 247 I CA 1.103 62.202 61.300 -0.334 0.000 1.404 247 I CB -0.366 37.453 38.000 -0.302 0.000 1.071 247 I HN 0.080 nan 8.210 nan 0.000 0.419 248 A N 0.489 123.213 122.820 -0.160 0.000 1.902 248 A HA -0.177 4.144 4.320 0.001 0.000 0.217 248 A C 2.164 179.678 177.584 -0.117 0.000 1.181 248 A CA 1.499 53.487 52.037 -0.082 0.000 0.623 248 A CB -0.593 18.391 19.000 -0.027 0.000 0.818 248 A HN 0.304 nan 8.150 nan 0.000 0.443 249 L N -1.044 120.080 121.223 -0.165 0.000 2.131 249 L HA 0.112 4.453 4.340 0.001 0.000 0.206 249 L C 1.989 178.743 176.870 -0.194 0.000 1.087 249 L CA 1.444 56.189 54.840 -0.158 0.000 0.767 249 L CB -0.421 41.531 42.059 -0.178 0.000 0.917 249 L HN 0.373 nan 8.230 nan 0.000 0.441 250 L N -1.210 119.749 121.223 -0.440 0.000 2.664 250 L HA 0.109 4.450 4.340 0.001 0.000 0.233 250 L C 2.321 178.814 176.870 -0.629 0.000 1.113 250 L CA -0.070 54.413 54.840 -0.596 0.000 0.896 250 L CB -0.262 41.066 42.059 -1.218 0.000 1.163 250 L HN 0.212 nan 8.230 nan 0.000 0.497 251 R N 0.064 120.221 120.500 -0.572 0.000 2.127 251 R HA -0.150 4.190 4.340 0.001 0.000 0.238 251 R C 1.176 177.474 176.300 -0.004 0.000 1.134 251 R CA 1.170 57.115 56.100 -0.259 0.000 0.975 251 R CB -0.435 29.819 30.300 -0.077 0.000 0.865 251 R HN 0.226 nan 8.270 nan 0.000 0.447 252 E N 0.610 120.791 120.200 -0.032 0.000 2.478 252 E HA -0.103 4.248 4.350 0.001 0.000 0.198 252 E C 0.366 176.820 176.600 -0.243 0.000 1.046 252 E CA 0.771 57.100 56.400 -0.119 0.000 0.870 252 E CB -0.000 29.581 29.700 -0.198 0.000 0.818 252 E HN 0.551 nan 8.360 nan 0.000 0.527 253 Y N 0.538 120.851 120.300 0.022 0.000 2.571 253 Y HA 0.156 4.706 4.550 0.001 0.000 0.275 253 Y C 1.066 177.104 175.900 0.229 0.000 1.179 253 Y CA -0.390 57.767 58.100 0.095 0.000 1.242 253 Y CB 0.091 38.586 38.460 0.057 0.000 1.126 253 Y HN -0.061 nan 8.280 nan 0.000 0.524 254 Q N 1.092 121.113 119.800 0.369 0.000 2.361 254 Q HA 0.158 4.499 4.340 0.001 0.000 0.276 254 Q C -0.576 175.567 176.000 0.239 0.000 1.022 254 Q CA -0.055 56.002 55.803 0.423 0.000 0.898 254 Q CB 0.883 29.842 28.738 0.368 0.000 1.246 254 Q HN 0.080 nan 8.270 nan 0.000 0.410 255 V N 5.729 125.766 119.914 0.204 0.000 2.372 255 V HA 0.166 4.286 4.120 0.001 0.000 0.261 255 V C -0.302 175.792 176.094 0.001 0.000 1.055 255 V CA -0.311 62.055 62.300 0.110 0.000 0.930 255 V CB -0.003 31.913 31.823 0.156 0.000 1.031 255 V HN 0.867 nan 8.190 nan 0.000 0.479 256 N N 2.590 121.295 118.700 0.008 0.000 2.831 256 N HA 0.343 5.084 4.740 0.001 0.000 0.276 256 N C 0.698 176.195 175.510 -0.021 0.000 1.416 256 N CA -0.718 52.322 53.050 -0.017 0.000 0.799 256 N CB 1.057 39.558 38.487 0.023 0.000 1.554 256 N HN 0.049 nan 8.380 nan 0.000 0.541 257 S N -1.075 114.613 115.700 -0.020 0.000 2.402 257 S HA -0.225 4.245 4.470 0.001 0.000 0.233 257 S C 1.608 176.208 174.600 0.001 0.000 1.030 257 S CA 1.503 59.695 58.200 -0.013 0.000 1.003 257 S CB -0.309 62.887 63.200 -0.007 0.000 0.813 257 S HN 0.545 nan 8.310 nan 0.000 0.477 258 K N 1.166 121.570 120.400 0.007 0.000 2.097 258 K HA 0.127 4.447 4.320 0.001 0.000 0.205 258 K C 2.039 178.648 176.600 0.014 0.000 1.050 258 K CA 1.230 57.523 56.287 0.010 0.000 0.938 258 K CB -0.524 31.981 32.500 0.009 0.000 0.718 258 K HN 0.610 nan 8.250 nan 0.000 0.442 259 M N -0.478 119.135 119.600 0.021 0.000 2.175 259 M HA -0.071 4.410 4.480 0.001 0.000 0.264 259 M C 2.008 178.333 176.300 0.041 0.000 1.063 259 M CA 1.659 56.980 55.300 0.036 0.000 1.119 259 M CB -0.115 32.520 32.600 0.058 0.000 1.377 259 M HN 0.225 nan 8.290 nan 0.000 0.415 260 M N 0.087 119.706 119.600 0.031 0.000 2.213 260 M HA -0.217 4.263 4.480 0.001 0.000 0.263 260 M C 2.152 178.465 176.300 0.022 0.000 1.062 260 M CA 1.557 56.876 55.300 0.030 0.000 1.105 260 M CB -1.591 31.015 32.600 0.010 0.000 1.385 260 M HN 0.471 nan 8.290 nan 0.000 0.417 261 Q N 0.953 120.762 119.800 0.016 0.000 2.079 261 Q HA -0.105 4.236 4.340 0.001 0.000 0.200 261 Q C 2.003 178.012 176.000 0.015 0.000 0.974 261 Q CA 1.266 57.076 55.803 0.012 0.000 0.840 261 Q CB -0.341 28.402 28.738 0.009 0.000 0.898 261 Q HN 0.514 nan 8.270 nan 0.000 0.430 262 L N 1.382 122.617 121.223 0.020 0.000 2.349 262 L HA -0.139 4.202 4.340 0.001 0.000 0.220 262 L C 2.480 179.366 176.870 0.027 0.000 1.130 262 L CA 1.515 56.368 54.840 0.023 0.000 0.791 262 L CB -0.573 41.501 42.059 0.025 0.000 0.918 262 L HN 0.368 nan 8.230 nan 0.000 0.444 263 T N -3.933 110.639 114.554 0.029 0.000 3.055 263 T HA 0.035 4.386 4.350 0.001 0.000 0.265 263 T C 1.650 176.360 174.700 0.017 0.000 1.111 263 T CA 0.610 62.727 62.100 0.028 0.000 1.118 263 T CB -0.031 68.855 68.868 0.029 0.000 0.909 263 T HN 0.458 nan 8.240 nan 0.000 0.501 264 G N 1.586 110.394 108.800 0.013 0.000 2.166 264 G HA2 -0.296 3.664 3.960 0.001 0.000 0.260 264 G HA3 -0.296 3.664 3.960 0.001 0.000 0.260 264 G C -0.015 174.886 174.900 0.001 0.000 0.986 264 G CA 0.242 45.347 45.100 0.008 0.000 0.683 264 G HN 0.878 nan 8.290 nan 0.000 0.527 265 N N 0.247 118.945 118.700 -0.003 0.000 2.564 265 N HA 0.565 5.305 4.740 0.001 0.000 0.248 265 N C -1.069 174.429 175.510 -0.020 0.000 0.986 265 N CA -2.430 50.611 53.050 -0.016 0.000 0.921 265 N CB 1.712 40.181 38.487 -0.029 0.000 1.136 265 N HN -0.069 nan 8.380 nan 0.000 0.509 266 P HA -0.070 nan 4.420 nan 0.000 0.223 266 P C 0.175 177.462 177.300 -0.022 0.000 1.144 266 P CA 1.078 64.170 63.100 -0.014 0.000 0.783 266 P CB 0.407 32.101 31.700 -0.009 0.000 0.771 267 E N -1.076 119.101 120.200 -0.039 0.000 2.474 267 E HA 0.061 4.412 4.350 0.001 0.000 0.195 267 E C 0.537 177.077 176.600 -0.100 0.000 1.039 267 E CA -0.224 56.143 56.400 -0.055 0.000 0.881 267 E CB -0.234 29.430 29.700 -0.060 0.000 0.970 267 E HN 0.091 nan 8.360 nan 0.000 0.486 268 V N 2.428 122.287 119.914 -0.092 0.000 2.694 268 V HA -0.062 4.059 4.120 0.001 0.000 0.306 268 V C 0.048 176.095 176.094 -0.078 0.000 1.054 268 V CA 0.409 62.637 62.300 -0.121 0.000 1.161 268 V CB 0.410 32.208 31.823 -0.042 0.000 0.916 268 V HN -0.047 nan 8.190 nan 0.000 0.490 269 K N 5.781 126.112 120.400 -0.116 0.000 2.221 269 K HA 0.441 4.762 4.320 0.001 0.000 0.243 269 K C -0.853 175.855 176.600 0.179 0.000 0.968 269 K CA -0.451 55.853 56.287 0.029 0.000 0.846 269 K CB 2.060 34.581 32.500 0.036 0.000 1.141 269 K HN 0.639 nan 8.250 nan 0.000 0.434 270 F N 2.119 122.059 119.950 -0.017 0.000 2.436 270 F HA 0.475 5.003 4.527 0.001 0.000 0.340 270 F C -1.039 174.686 175.800 -0.126 0.000 1.113 270 F CA -0.897 57.078 58.000 -0.041 0.000 1.022 270 F CB 0.710 39.657 39.000 -0.087 0.000 1.128 270 F HN 0.279 nan 8.300 nan 0.000 0.466 271 L N 5.855 126.386 121.223 -1.154 0.000 2.354 271 L HA 0.521 4.862 4.340 0.001 0.000 0.269 271 L C -1.228 174.655 176.870 -1.646 0.000 1.005 271 L CA -0.877 53.265 54.840 -1.163 0.000 0.819 271 L CB 2.104 43.694 42.059 -0.780 0.000 1.311 271 L HN 0.594 nan 8.230 nan 0.000 0.423 272 H N 0.752 119.046 119.070 -1.293 0.000 3.099 272 H HA 0.126 4.682 4.556 0.001 0.000 0.342 272 H C 0.283 175.289 175.328 -0.536 0.000 1.054 272 H CA -0.919 54.617 56.048 -0.853 0.000 1.328 272 H CB 1.961 31.510 29.762 -0.355 0.000 1.876 272 H HN 0.889 nan 8.280 nan 0.000 0.495 273 C N 3.756 122.940 119.300 -0.194 0.000 2.419 273 C HA 0.215 4.676 4.460 0.001 0.000 0.281 273 C C 1.135 176.233 174.990 0.180 0.000 1.336 273 C CA 0.081 59.143 59.018 0.072 0.000 1.770 273 C CB -1.409 26.461 27.740 0.218 0.000 1.929 273 C HN 0.728 nan 8.230 nan 0.000 0.509 274 L N -1.488 119.992 121.223 0.429 0.000 0.584 274 L HA -0.076 4.265 4.340 0.001 0.000 0.356 274 L C -2.235 174.708 176.870 0.121 0.000 0.992 274 L CA -0.036 54.906 54.840 0.169 0.000 1.223 274 L CB -1.274 40.821 42.059 0.060 0.000 0.009 274 L HN 0.142 nan 8.230 nan 0.000 0.091 275 P HA 0.357 nan 4.420 nan 0.000 0.271 275 P C -0.922 176.239 177.300 -0.232 0.000 1.218 275 P CA -0.206 62.835 63.100 -0.098 0.000 0.780 275 P CB 1.288 32.903 31.700 -0.141 0.000 0.901 276 A N 2.280 124.869 122.820 -0.385 0.000 2.355 276 A HA 0.628 4.949 4.320 0.001 0.000 0.324 276 A C -0.966 176.374 177.584 -0.406 0.000 1.117 276 A CA -0.561 51.152 52.037 -0.540 0.000 0.785 276 A CB 0.531 19.030 19.000 -0.834 0.000 1.254 276 A HN 0.354 nan 8.150 nan 0.000 0.453 277 F N 2.004 121.854 119.950 -0.167 0.000 2.359 277 F HA 0.274 4.802 4.527 0.001 0.000 0.355 277 F C 1.078 176.734 175.800 -0.241 0.000 1.132 277 F CA -0.324 57.545 58.000 -0.219 0.000 1.246 277 F CB 0.244 39.149 39.000 -0.158 0.000 1.569 277 F HN 0.793 nan 8.300 nan 0.000 0.561 278 H N -1.860 117.090 119.070 -0.201 0.000 2.755 278 H HA 0.387 4.943 4.556 0.001 0.000 0.273 278 H C -0.440 174.801 175.328 -0.144 0.000 1.055 278 H CA -0.263 55.643 56.048 -0.237 0.000 1.191 278 H CB 0.313 29.763 29.762 -0.520 0.000 1.536 278 H HN 0.334 nan 8.280 nan 0.000 0.529 279 D N -0.693 119.501 120.400 -0.343 0.000 2.970 279 D HA 0.009 4.650 4.640 0.001 0.000 0.344 279 D C -0.589 175.609 176.300 -0.170 0.000 1.365 279 D CA -0.409 53.470 54.000 -0.201 0.000 0.910 279 D CB -0.125 40.550 40.800 -0.208 0.000 1.445 279 D HN 0.088 nan 8.370 nan 0.000 0.532 280 D N -1.104 119.230 120.400 -0.110 0.000 2.525 280 D HA 0.059 4.699 4.640 0.001 0.000 0.229 280 D C 0.228 176.478 176.300 -0.084 0.000 1.202 280 D CA -0.146 53.801 54.000 -0.088 0.000 0.828 280 D CB 0.145 40.920 40.800 -0.040 0.000 1.008 280 D HN 0.155 nan 8.370 nan 0.000 0.493 281 Q N 0.533 120.265 119.800 -0.113 0.000 2.228 281 Q HA 0.145 4.486 4.340 0.001 0.000 0.211 281 Q C 0.185 176.148 176.000 -0.061 0.000 0.890 281 Q CA 0.236 55.989 55.803 -0.084 0.000 0.953 281 Q CB 0.309 28.993 28.738 -0.090 0.000 1.053 281 Q HN 0.526 nan 8.270 nan 0.000 0.471 282 T N -5.319 109.207 114.554 -0.046 0.000 2.903 282 T HA 0.368 4.718 4.350 0.001 0.000 0.299 282 T C 1.049 175.740 174.700 -0.014 0.000 1.093 282 T CA -0.496 61.606 62.100 0.004 0.000 1.002 282 T CB 1.727 70.654 68.868 0.097 0.000 1.127 282 T HN -0.142 nan 8.240 nan 0.000 0.488 283 T N 1.462 116.016 114.554 0.000 0.000 2.652 283 T HA -0.095 4.256 4.350 0.001 0.000 0.267 283 T C 1.773 176.428 174.700 -0.075 0.000 1.039 283 T CA 1.528 63.612 62.100 -0.026 0.000 1.153 283 T CB -0.390 68.476 68.868 -0.004 0.000 0.863 283 T HN 0.443 nan 8.240 nan 0.000 0.428 284 L N 1.098 122.285 121.223 -0.060 0.000 2.093 284 L HA 0.179 4.520 4.340 0.001 0.000 0.208 284 L C 2.568 179.126 176.870 -0.519 0.000 1.085 284 L CA 1.635 56.349 54.840 -0.210 0.000 0.755 284 L CB -1.124 40.903 42.059 -0.053 0.000 0.904 284 L HN 0.324 nan 8.230 nan 0.000 0.435 285 G N -0.924 107.609 108.800 -0.446 0.000 2.418 285 G HA2 -0.336 3.624 3.960 0.001 0.000 0.217 285 G HA3 -0.336 3.624 3.960 0.001 0.000 0.217 285 G C 1.721 176.405 174.900 -0.360 0.000 1.158 285 G CA 0.886 45.642 45.100 -0.573 0.000 0.771 285 G HN 0.421 nan 8.290 nan 0.000 0.545 286 K N 0.562 120.833 120.400 -0.216 0.000 2.097 286 K HA -0.071 4.249 4.320 0.001 0.000 0.205 286 K C 2.398 178.902 176.600 -0.159 0.000 1.050 286 K CA 1.515 57.715 56.287 -0.145 0.000 0.938 286 K CB -0.114 32.332 32.500 -0.090 0.000 0.718 286 K HN 0.212 nan 8.250 nan 0.000 0.442 287 K N 0.736 121.018 120.400 -0.197 0.000 1.991 287 K HA -0.128 4.193 4.320 0.001 0.000 0.212 287 K C 1.952 178.424 176.600 -0.212 0.000 1.049 287 K CA 2.030 58.204 56.287 -0.189 0.000 0.932 287 K CB -0.149 32.230 32.500 -0.201 0.000 0.717 287 K HN 0.097 nan 8.250 nan 0.000 0.441 288 M N 0.250 119.658 119.600 -0.319 0.000 2.229 288 M HA 0.032 4.512 4.480 0.001 0.000 0.264 288 M C 2.324 178.563 176.300 -0.102 0.000 1.063 288 M CA 1.562 56.729 55.300 -0.221 0.000 1.114 288 M CB -1.148 31.084 32.600 -0.614 0.000 1.387 288 M HN 0.354 nan 8.290 nan 0.000 0.420 289 A N 0.604 123.302 122.820 -0.204 0.000 1.883 289 A HA -0.156 4.164 4.320 0.001 0.000 0.217 289 A C 2.144 179.581 177.584 -0.246 0.000 1.186 289 A CA 1.534 53.434 52.037 -0.228 0.000 0.624 289 A CB -0.405 18.489 19.000 -0.176 0.000 0.822 289 A HN 0.418 nan 8.150 nan 0.000 0.444 290 E N -0.067 120.065 120.200 -0.113 0.000 2.076 290 E HA -0.106 4.244 4.350 0.001 0.000 0.190 290 E C 1.900 178.422 176.600 -0.130 0.000 0.979 290 E CA 0.874 57.249 56.400 -0.041 0.000 0.807 290 E CB -0.428 29.260 29.700 -0.021 0.000 0.761 290 E HN 0.604 nan 8.360 nan 0.000 0.454 291 E N -0.189 119.879 120.200 -0.220 0.000 2.204 291 E HA -0.114 4.237 4.350 0.001 0.000 0.195 291 E C 0.988 177.129 176.600 -0.764 0.000 0.990 291 E CA 0.785 56.891 56.400 -0.491 0.000 0.821 291 E CB -0.084 29.245 29.700 -0.619 0.000 0.750 291 E HN 0.277 nan 8.360 nan 0.000 0.477 292 F N -0.828 119.070 119.950 -0.086 0.000 2.724 292 F HA 0.332 4.859 4.527 0.001 0.000 0.310 292 F C 1.137 176.896 175.800 -0.068 0.000 1.107 292 F CA 0.060 58.032 58.000 -0.047 0.000 1.218 292 F CB 0.880 39.876 39.000 -0.006 0.000 1.042 292 F HN -0.055 nan 8.300 nan 0.000 0.540 293 G N 1.832 110.609 108.800 -0.039 0.000 2.323 293 G HA2 -0.304 3.656 3.960 0.001 0.000 0.292 293 G HA3 -0.304 3.656 3.960 0.001 0.000 0.292 293 G C -0.209 174.571 174.900 -0.200 0.000 1.040 293 G CA -0.022 45.019 45.100 -0.098 0.000 0.942 293 G HN 0.368 nan 8.290 nan 0.000 0.506 294 L N 1.971 122.987 121.223 -0.345 0.000 2.371 294 L HA 0.379 4.719 4.340 0.001 0.000 0.262 294 L C 0.142 176.799 176.870 -0.354 0.000 1.054 294 L CA -0.886 53.840 54.840 -0.189 0.000 0.924 294 L CB 0.596 42.657 42.059 0.004 0.000 1.295 294 L HN 0.211 nan 8.230 nan 0.000 0.441 295 H N 1.835 120.930 119.070 0.041 0.000 2.458 295 H HA 0.430 4.987 4.556 0.001 0.000 0.330 295 H C 0.962 176.304 175.328 0.022 0.000 1.111 295 H CA 0.219 56.276 56.048 0.016 0.000 1.245 295 H CB 2.114 31.882 29.762 0.010 0.000 1.456 295 H HN 0.707 nan 8.280 nan 0.000 0.488 296 G N 1.613 110.474 108.800 0.101 0.000 2.179 296 G HA2 -0.052 3.909 3.960 0.001 0.000 0.220 296 G HA3 -0.052 3.909 3.960 0.001 0.000 0.220 296 G C 0.459 175.387 174.900 0.047 0.000 0.990 296 G CA -0.022 45.121 45.100 0.071 0.000 0.646 296 G HN 1.305 nan 8.290 nan 0.000 0.517 297 G N -1.719 107.091 108.800 0.018 0.000 2.334 297 G HA2 0.449 4.410 3.960 0.001 0.000 0.566 297 G HA3 0.449 4.410 3.960 0.001 0.000 0.566 297 G C 0.103 174.996 174.900 -0.012 0.000 1.413 297 G CA 0.226 45.328 45.100 0.004 0.000 0.993 297 G HN 0.612 nan 8.290 nan 0.000 0.642 298 M N -0.083 119.475 119.600 -0.071 0.000 2.547 298 M HA 0.231 4.711 4.480 0.001 0.000 0.151 298 M C 2.499 178.545 176.300 -0.423 0.000 1.481 298 M CA 0.447 55.620 55.300 -0.212 0.000 1.387 298 M CB -0.351 32.068 32.600 -0.301 0.000 0.782 298 M HN 0.765 nan 8.290 nan 0.000 0.480 299 E N 0.963 120.661 120.200 -0.837 0.000 2.267 299 E HA -0.086 4.265 4.350 0.001 0.000 0.197 299 E C 0.240 176.843 176.600 0.005 0.000 0.998 299 E CA 1.031 57.056 56.400 -0.625 0.000 0.830 299 E CB -0.123 29.189 29.700 -0.646 0.000 0.751 299 E HN 0.264 nan 8.360 nan 0.000 0.491 300 V N 1.211 121.140 119.914 0.026 0.000 3.012 300 V HA 0.303 4.423 4.120 0.001 0.000 0.307 300 V C -0.593 175.514 176.094 0.022 0.000 1.166 300 V CA -0.172 62.156 62.300 0.046 0.000 0.974 300 V CB 2.177 34.054 31.823 0.090 0.000 1.040 300 V HN 0.358 nan 8.190 nan 0.000 0.428 301 T N 1.033 115.578 114.554 -0.015 0.000 2.882 301 T HA 0.266 4.616 4.350 0.001 0.000 0.287 301 T C 0.738 175.469 174.700 0.053 0.000 1.014 301 T CA 0.472 62.586 62.100 0.022 0.000 1.049 301 T CB 1.130 70.005 68.868 0.012 0.000 1.001 301 T HN 0.797 nan 8.240 nan 0.000 0.525 302 D N -0.130 120.333 120.400 0.104 0.000 2.178 302 D HA -0.138 4.502 4.640 0.001 0.000 0.202 302 D C 1.901 178.273 176.300 0.120 0.000 0.974 302 D CA 1.331 55.441 54.000 0.183 0.000 0.841 302 D CB -0.042 40.876 40.800 0.196 0.000 0.953 302 D HN 0.845 nan 8.370 nan 0.000 0.478 303 E N -0.494 119.742 120.200 0.059 0.000 2.038 303 E HA -0.191 4.160 4.350 0.001 0.000 0.195 303 E C 2.012 178.600 176.600 -0.020 0.000 1.000 303 E CA 1.419 57.834 56.400 0.025 0.000 0.803 303 E CB -0.013 29.694 29.700 0.011 0.000 0.750 303 E HN 0.147 nan 8.360 nan 0.000 0.448 304 V N 0.539 120.401 119.914 -0.086 0.000 2.307 304 V HA -0.207 3.914 4.120 0.001 0.000 0.245 304 V C 2.134 178.079 176.094 -0.248 0.000 1.045 304 V CA 1.875 64.048 62.300 -0.211 0.000 1.024 304 V CB -0.665 30.924 31.823 -0.390 0.000 0.651 304 V HN 0.357 nan 8.190 nan 0.000 0.449 305 F N 1.093 120.826 119.950 -0.362 0.000 2.154 305 F HA -0.202 4.325 4.527 0.001 0.000 0.301 305 F C 2.320 178.026 175.800 -0.158 0.000 1.087 305 F CA 1.857 59.676 58.000 -0.301 0.000 1.274 305 F CB 0.112 38.846 39.000 -0.442 0.000 1.009 305 F HN 0.175 nan 8.300 nan 0.000 0.485 306 E N 0.159 120.393 120.200 0.057 0.000 2.474 306 E HA 0.070 4.420 4.350 0.001 0.000 0.195 306 E C 1.017 177.624 176.600 0.013 0.000 1.039 306 E CA 0.491 56.929 56.400 0.063 0.000 0.881 306 E CB -0.289 29.497 29.700 0.144 0.000 0.970 306 E HN 0.366 nan 8.360 nan 0.000 0.486 307 S N 0.132 115.818 115.700 -0.024 0.000 2.596 307 S HA 0.282 4.753 4.470 0.001 0.000 0.260 307 S C 1.442 176.034 174.600 -0.012 0.000 1.336 307 S CA 0.060 58.250 58.200 -0.017 0.000 0.993 307 S CB 1.527 64.707 63.200 -0.035 0.000 0.923 307 S HN 0.083 nan 8.310 nan 0.000 0.567 308 A N 1.154 123.974 122.820 0.001 0.000 2.019 308 A HA 0.208 4.529 4.320 0.001 0.000 0.219 308 A C 2.311 179.900 177.584 0.008 0.000 1.164 308 A CA 1.506 53.549 52.037 0.010 0.000 0.644 308 A CB -1.549 17.460 19.000 0.015 0.000 0.805 308 A HN 1.363 nan 8.150 nan 0.000 0.449 309 A N -0.656 122.167 122.820 0.005 0.000 2.067 309 A HA 0.143 4.463 4.320 0.001 0.000 0.219 309 A C 1.576 179.176 177.584 0.027 0.000 1.158 309 A CA 0.975 53.022 52.037 0.017 0.000 0.661 309 A CB -0.560 18.457 19.000 0.027 0.000 0.801 309 A HN 0.457 nan 8.150 nan 0.000 0.452 310 S N 0.304 116.006 115.700 0.002 0.000 2.488 310 S HA 0.369 4.839 4.470 0.001 0.000 0.278 310 S C 0.594 175.118 174.600 -0.127 0.000 1.259 310 S CA -0.094 58.089 58.200 -0.028 0.000 1.061 310 S CB -0.112 62.996 63.200 -0.153 0.000 0.910 310 S HN 0.591 nan 8.310 nan 0.000 0.491 311 I N 3.542 123.986 120.570 -0.209 0.000 3.707 311 I HA 0.248 4.419 4.170 0.001 0.000 0.330 311 I C 1.078 177.001 176.117 -0.324 0.000 1.572 311 I CA -0.488 60.661 61.300 -0.253 0.000 1.104 311 I CB 0.200 37.937 38.000 -0.439 0.000 1.240 311 I HN 0.486 nan 8.210 nan 0.000 0.475 312 V N -1.702 117.908 119.914 -0.506 0.000 2.568 312 V HA -0.169 3.952 4.120 0.001 0.000 0.253 312 V C 1.912 177.627 176.094 -0.631 0.000 1.072 312 V CA 1.622 63.528 62.300 -0.656 0.000 1.084 312 V CB -1.187 30.094 31.823 -0.904 0.000 0.676 312 V HN 0.408 nan 8.190 nan 0.000 0.469 313 F N 0.826 120.700 119.950 -0.128 0.000 2.615 313 F HA 0.189 4.717 4.527 0.001 0.000 0.297 313 F C 2.146 177.930 175.800 -0.027 0.000 1.124 313 F CA 0.783 58.748 58.000 -0.059 0.000 1.451 313 F CB -0.496 38.479 39.000 -0.042 0.000 1.103 313 F HN 0.185 nan 8.300 nan 0.000 0.569 314 D N -0.207 120.235 120.400 0.070 0.000 2.162 314 D HA -0.155 4.485 4.640 0.001 0.000 0.203 314 D C 2.206 178.533 176.300 0.046 0.000 0.967 314 D CA 0.782 54.842 54.000 0.100 0.000 0.840 314 D CB -0.308 40.594 40.800 0.169 0.000 0.972 314 D HN 0.328 nan 8.370 nan 0.000 0.482 315 Q N 0.616 120.388 119.800 -0.047 0.000 2.050 315 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 315 Q C 2.034 178.004 176.000 -0.051 0.000 0.980 315 Q CA 1.640 57.394 55.803 -0.083 0.000 0.840 315 Q CB -0.010 28.610 28.738 -0.196 0.000 0.898 315 Q HN 0.155 nan 8.270 nan 0.000 0.424 316 A N 1.018 123.811 122.820 -0.045 0.000 1.877 316 A HA -0.256 4.065 4.320 0.001 0.000 0.216 316 A C 1.922 179.512 177.584 0.011 0.000 1.186 316 A CA 1.693 53.733 52.037 0.004 0.000 0.620 316 A CB -0.805 18.241 19.000 0.077 0.000 0.822 316 A HN 0.663 nan 8.150 nan 0.000 0.443 317 E N -0.004 120.218 120.200 0.037 0.000 2.085 317 E HA -0.248 4.102 4.350 0.001 0.000 0.194 317 E C 1.368 177.934 176.600 -0.056 0.000 0.994 317 E CA 1.409 57.809 56.400 0.001 0.000 0.801 317 E CB -0.202 29.544 29.700 0.077 0.000 0.743 317 E HN 0.532 nan 8.360 nan 0.000 0.453 318 N N 0.496 119.217 118.700 0.035 0.000 2.520 318 N HA -0.091 4.650 4.740 0.001 0.000 0.185 318 N C 1.494 176.973 175.510 -0.052 0.000 1.068 318 N CA 0.396 53.484 53.050 0.063 0.000 0.911 318 N CB -0.133 38.390 38.487 0.061 0.000 0.961 318 N HN 0.143 nan 8.380 nan 0.000 0.446 319 R N 0.423 120.871 120.500 -0.085 0.000 2.096 319 R HA -0.038 4.303 4.340 0.001 0.000 0.235 319 R C 1.965 178.148 176.300 -0.195 0.000 1.127 319 R CA 0.634 56.668 56.100 -0.111 0.000 0.968 319 R CB -0.557 29.707 30.300 -0.060 0.000 0.861 319 R HN 0.326 nan 8.270 nan 0.000 0.440 320 M N 0.185 119.630 119.600 -0.258 0.000 2.156 320 M HA -0.106 4.374 4.480 0.001 0.000 0.264 320 M C 1.687 177.773 176.300 -0.356 0.000 1.067 320 M CA 1.707 56.800 55.300 -0.345 0.000 1.131 320 M CB -0.476 31.893 32.600 -0.384 0.000 1.368 320 M HN 0.126 nan 8.290 nan 0.000 0.416 321 H N -0.114 118.864 119.070 -0.153 0.000 2.357 321 H HA -0.053 4.504 4.556 0.001 0.000 0.301 321 H C 2.060 177.257 175.328 -0.217 0.000 1.082 321 H CA 2.293 58.246 56.048 -0.159 0.000 1.342 321 H CB -1.048 28.646 29.762 -0.113 0.000 1.389 321 H HN 0.509 nan 8.280 nan 0.000 0.511 322 T N -0.988 113.492 114.554 -0.123 0.000 2.904 322 T HA -0.023 4.328 4.350 0.001 0.000 0.267 322 T C 2.297 176.770 174.700 -0.379 0.000 1.059 322 T CA 0.669 62.632 62.100 -0.229 0.000 1.137 322 T CB -0.494 68.254 68.868 -0.199 0.000 0.879 322 T HN 0.168 nan 8.240 nan 0.000 0.467 323 I N 1.122 121.434 120.570 -0.431 0.000 2.394 323 I HA -0.057 4.114 4.170 0.001 0.000 0.251 323 I C 2.811 178.530 176.117 -0.664 0.000 1.136 323 I CA 1.151 62.047 61.300 -0.673 0.000 1.425 323 I CB -0.225 37.234 38.000 -0.903 0.000 1.079 323 I HN 0.244 nan 8.210 nan 0.000 0.425 324 K N 1.258 121.382 120.400 -0.461 0.000 2.057 324 K HA -0.199 4.122 4.320 0.001 0.000 0.207 324 K C 2.171 178.568 176.600 -0.339 0.000 1.049 324 K CA 1.508 57.584 56.287 -0.353 0.000 0.931 324 K CB -0.103 32.272 32.500 -0.209 0.000 0.714 324 K HN 0.283 nan 8.250 nan 0.000 0.440 325 A N 0.706 123.325 122.820 -0.335 0.000 1.902 325 A HA -0.116 4.205 4.320 0.001 0.000 0.217 325 A C 2.245 179.553 177.584 -0.461 0.000 1.181 325 A CA 1.652 53.483 52.037 -0.343 0.000 0.623 325 A CB -0.699 18.102 19.000 -0.332 0.000 0.818 325 A HN 0.181 nan 8.150 nan 0.000 0.443 326 V N 0.014 119.561 119.914 -0.612 0.000 2.287 326 V HA -0.340 3.781 4.120 0.001 0.000 0.248 326 V C 2.674 178.436 176.094 -0.553 0.000 1.053 326 V CA 2.362 64.225 62.300 -0.729 0.000 1.027 326 V CB -0.660 30.587 31.823 -0.960 0.000 0.646 326 V HN 0.582 nan 8.190 nan 0.000 0.447 327 M N -1.062 118.165 119.600 -0.621 0.000 2.132 327 M HA -0.123 4.357 4.480 0.001 0.000 0.263 327 M C 2.213 178.433 176.300 -0.133 0.000 1.065 327 M CA 1.424 56.447 55.300 -0.462 0.000 1.122 327 M CB -0.438 31.853 32.600 -0.515 0.000 1.365 327 M HN 0.238 nan 8.290 nan 0.000 0.411 328 V N 0.482 120.301 119.914 -0.159 0.000 2.358 328 V HA -0.227 3.894 4.120 0.001 0.000 0.246 328 V C 2.647 178.743 176.094 0.004 0.000 1.047 328 V CA 2.005 64.272 62.300 -0.055 0.000 1.035 328 V CB -1.122 30.650 31.823 -0.085 0.000 0.658 328 V HN 0.497 nan 8.190 nan 0.000 0.452 329 A N 0.680 123.459 122.820 -0.068 0.000 1.902 329 A HA -0.216 4.105 4.320 0.001 0.000 0.217 329 A C 2.436 180.141 177.584 0.202 0.000 1.181 329 A CA 2.494 54.537 52.037 0.011 0.000 0.623 329 A CB -0.884 17.972 19.000 -0.240 0.000 0.818 329 A HN 0.631 nan 8.150 nan 0.000 0.443 330 T N -2.984 111.693 114.554 0.205 0.000 3.067 330 T HA 0.242 4.593 4.350 0.001 0.000 0.257 330 T C 1.388 176.243 174.700 0.259 0.000 1.105 330 T CA 0.977 63.271 62.100 0.323 0.000 1.104 330 T CB -0.129 69.052 68.868 0.522 0.000 0.925 330 T HN 0.265 nan 8.240 nan 0.000 0.498 331 L N 1.254 122.638 121.223 0.268 0.000 2.638 331 L HA 0.382 4.722 4.340 0.001 0.000 0.232 331 L C 0.821 177.868 176.870 0.295 0.000 1.099 331 L CA -0.204 54.798 54.840 0.269 0.000 0.883 331 L CB 0.375 42.616 42.059 0.303 0.000 1.136 331 L HN 0.368 nan 8.230 nan 0.000 0.492 332 S N -1.094 114.797 115.700 0.318 0.000 2.627 332 S HA 0.643 5.114 4.470 0.001 0.000 0.283 332 S C -0.772 173.955 174.600 0.211 0.000 1.127 332 S CA -0.858 57.512 58.200 0.283 0.000 0.863 332 S CB 2.964 66.249 63.200 0.143 0.000 1.121 332 S HN -0.027 nan 8.310 nan 0.000 0.479 333 K N 0.000 120.395 120.400 -0.008 0.000 2.780 333 K HA 0.000 4.321 4.320 0.001 0.000 0.191 333 K CA 0.000 56.189 56.287 -0.163 0.000 0.838 333 K CB 0.000 32.224 32.500 -0.461 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543