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 3kip_1_E DATA FIRST_RESID -1 DATA SEQUENCE QLVKKVLLIN GPNLNLLGTR XXXXYGTTSL SDIEQAAIEQ AKLKNNDSEV DATA SEQUENCE LVFQSNTEGF IIDRIHEAKR QGVGFVVINA GAYTHTSVGI RDALLGTAIP DATA SEQUENCE FIEVHITNVH QREPFRHQSY LSDKAVAVIC GLGVYGYTAA IEYALNYQL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.002 176.000 0.003 0.000 1.003 -1 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 -1 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 0 L N 2.434 123.660 121.223 0.004 0.000 2.418 0 L HA 0.388 4.728 4.340 -0.000 0.000 0.265 0 L C 0.299 177.200 176.870 0.051 0.000 1.143 0 L CA -0.805 54.044 54.840 0.014 0.000 0.809 0 L CB 0.865 42.919 42.059 -0.008 0.000 1.124 0 L HN 0.118 nan 8.230 nan 0.000 0.456 1 V N 3.735 123.704 119.914 0.093 0.000 2.450 1 V HA -0.025 4.095 4.120 -0.000 0.000 0.281 1 V C 1.167 177.304 176.094 0.071 0.000 1.019 1 V CA 0.248 62.623 62.300 0.125 0.000 1.062 1 V CB 0.474 32.421 31.823 0.207 0.000 0.979 1 V HN 0.714 nan 8.190 nan 0.000 0.477 2 K N 3.681 124.121 120.400 0.066 0.000 2.334 2 K HA 0.151 4.471 4.320 -0.000 0.000 0.195 2 K C 0.660 177.291 176.600 0.052 0.000 1.045 2 K CA 0.244 56.559 56.287 0.046 0.000 1.004 2 K CB 0.514 33.035 32.500 0.036 0.000 0.837 2 K HN 0.512 nan 8.250 nan 0.000 0.510 3 K N 1.337 121.780 120.400 0.072 0.000 2.502 3 K HA 0.300 4.620 4.320 -0.000 0.000 0.254 3 K C -1.424 175.236 176.600 0.100 0.000 0.947 3 K CA -0.353 55.977 56.287 0.071 0.000 0.834 3 K CB 1.652 34.188 32.500 0.059 0.000 1.112 3 K HN -0.301 nan 8.250 nan 0.000 0.427 4 V N 5.315 125.285 119.914 0.094 0.000 2.487 4 V HA 0.370 4.490 4.120 -0.000 0.000 0.298 4 V C -0.915 175.249 176.094 0.116 0.000 1.028 4 V CA -1.028 61.349 62.300 0.128 0.000 0.860 4 V CB 1.434 33.315 31.823 0.098 0.000 0.991 4 V HN 0.684 nan 8.190 nan 0.000 0.427 5 L N 5.968 127.270 121.223 0.132 0.000 2.272 5 L HA 0.609 4.949 4.340 -0.000 0.000 0.289 5 L C -0.644 176.308 176.870 0.136 0.000 1.032 5 L CA -0.287 54.620 54.840 0.111 0.000 0.810 5 L CB 1.293 43.398 42.059 0.077 0.000 1.205 5 L HN 0.628 nan 8.230 nan 0.000 0.422 6 L N 6.995 128.297 121.223 0.131 0.000 2.278 6 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 6 L C -0.637 176.334 176.870 0.168 0.000 1.072 6 L CA 0.385 55.313 54.840 0.147 0.000 0.819 6 L CB 0.141 42.263 42.059 0.106 0.000 1.176 6 L HN 0.520 nan 8.230 nan 0.000 0.435 7 I N 5.012 125.691 120.570 0.181 0.000 2.377 7 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 7 I C -0.420 175.808 176.117 0.186 0.000 0.987 7 I CA -0.601 60.832 61.300 0.222 0.000 1.185 7 I CB 1.510 39.623 38.000 0.189 0.000 1.341 7 I HN 0.625 nan 8.210 nan 0.000 0.455 8 N N 3.112 121.902 118.700 0.150 0.000 2.342 8 N HA 0.520 5.260 4.740 -0.000 0.000 0.293 8 N C 0.160 175.719 175.510 0.082 0.000 1.026 8 N CA -0.336 52.779 53.050 0.108 0.000 0.857 8 N CB 2.092 40.612 38.487 0.055 0.000 1.256 8 N HN 0.739 nan 8.380 nan 0.000 0.484 9 G N 1.182 110.024 108.800 0.071 0.000 2.504 9 G HA2 0.352 4.312 3.960 -0.000 0.000 0.257 9 G HA3 0.352 4.312 3.960 -0.000 0.000 0.257 9 G C -2.439 172.432 174.900 -0.048 0.000 1.451 9 G CA -0.820 44.306 45.100 0.043 0.000 1.059 9 G HN 0.321 nan 8.290 nan 0.000 0.550 10 P HA 0.135 nan 4.420 nan 0.000 0.271 10 P C -0.134 177.096 177.300 -0.115 0.000 1.218 10 P CA -0.037 62.958 63.100 -0.175 0.000 0.780 10 P CB 1.031 32.510 31.700 -0.369 0.000 0.901 11 N N -0.285 118.374 118.700 -0.067 0.000 2.924 11 N HA -0.173 4.567 4.740 -0.000 0.000 0.210 11 N C 1.159 176.658 175.510 -0.019 0.000 0.902 11 N CA 1.186 54.213 53.050 -0.037 0.000 1.061 11 N CB -1.897 36.570 38.487 -0.034 0.000 0.985 11 N HN 0.348 nan 8.380 nan 0.000 0.600 12 L N 2.379 123.593 121.223 -0.016 0.000 2.349 12 L HA -0.101 4.239 4.340 -0.000 0.000 0.220 12 L C 2.025 178.885 176.870 -0.016 0.000 1.130 12 L CA 1.383 56.225 54.840 0.002 0.000 0.791 12 L CB -0.493 41.579 42.059 0.022 0.000 0.918 12 L HN 0.391 nan 8.230 nan 0.000 0.444 13 N N 0.511 119.192 118.700 -0.032 0.000 2.519 13 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 13 N C 1.494 176.988 175.510 -0.027 0.000 1.062 13 N CA 1.124 54.151 53.050 -0.039 0.000 0.910 13 N CB -0.216 38.245 38.487 -0.044 0.000 0.958 13 N HN 0.451 nan 8.380 nan 0.000 0.445 14 L N 1.137 122.351 121.223 -0.016 0.000 2.592 14 L HA 0.236 4.576 4.340 -0.000 0.000 0.227 14 L C 0.756 177.622 176.870 -0.006 0.000 1.127 14 L CA -0.243 54.591 54.840 -0.010 0.000 0.884 14 L CB -0.068 41.989 42.059 -0.002 0.000 1.065 14 L HN 0.163 nan 8.230 nan 0.000 0.457 15 L N -1.118 120.102 121.223 -0.004 0.000 2.397 15 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 15 L C 0.195 177.053 176.870 -0.021 0.000 1.148 15 L CA -0.012 54.827 54.840 -0.001 0.000 0.825 15 L CB 0.395 42.465 42.059 0.019 0.000 1.117 15 L HN -0.020 nan 8.230 nan 0.000 0.456 16 G N 1.440 110.220 108.800 -0.035 0.000 3.302 16 G HA2 0.417 4.377 3.960 -0.000 0.000 0.338 16 G HA3 0.417 4.377 3.960 -0.000 0.000 0.338 16 G C 0.515 175.377 174.900 -0.063 0.000 1.405 16 G CA -0.218 44.855 45.100 -0.044 0.000 1.090 16 G HN 0.801 nan 8.290 nan 0.000 0.482 17 T N -0.339 114.193 114.554 -0.037 0.000 3.107 17 T HA 0.234 4.584 4.350 -0.000 0.000 0.249 17 T C 1.138 175.822 174.700 -0.026 0.000 1.096 17 T CA 0.061 62.141 62.100 -0.035 0.000 1.012 17 T CB 0.748 69.605 68.868 -0.019 0.000 0.977 17 T HN 0.368 nan 8.240 nan 0.000 0.527 24 G N 0.318 109.021 108.800 -0.162 0.000 2.471 24 G HA2 0.384 4.344 3.960 -0.000 0.000 0.332 24 G HA3 0.384 4.344 3.960 -0.000 0.000 0.332 24 G C 0.586 175.395 174.900 -0.151 0.000 1.176 24 G CA -0.262 44.734 45.100 -0.173 0.000 0.949 24 G HN 0.407 nan 8.290 nan 0.000 0.488 25 T N -1.707 112.768 114.554 -0.131 0.000 3.570 25 T HA 0.013 4.363 4.350 -0.000 0.000 0.258 25 T C 0.768 175.432 174.700 -0.059 0.000 1.178 25 T CA 0.261 62.300 62.100 -0.100 0.000 1.002 25 T CB -0.761 68.059 68.868 -0.080 0.000 0.993 25 T HN 0.255 nan 8.240 nan 0.000 0.567 26 T N 3.726 118.255 114.554 -0.041 0.000 2.738 26 T HA 0.371 4.721 4.350 -0.000 0.000 0.293 26 T C 0.728 175.414 174.700 -0.023 0.000 0.913 26 T CA -0.463 61.626 62.100 -0.019 0.000 1.103 26 T CB 0.469 69.342 68.868 0.008 0.000 0.880 26 T HN 0.663 nan 8.240 nan 0.000 0.526 27 S N 3.392 119.072 115.700 -0.033 0.000 2.669 27 S HA 0.336 4.806 4.470 -0.000 0.000 0.270 27 S C 1.358 175.926 174.600 -0.052 0.000 1.225 27 S CA -0.979 57.198 58.200 -0.039 0.000 0.991 27 S CB 0.676 63.852 63.200 -0.040 0.000 0.987 27 S HN 0.484 nan 8.310 nan 0.000 0.552 28 L N 1.428 122.616 121.223 -0.058 0.000 2.083 28 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 28 L C 2.551 179.362 176.870 -0.098 0.000 1.083 28 L CA 2.447 57.235 54.840 -0.086 0.000 0.752 28 L CB -1.288 40.726 42.059 -0.075 0.000 0.899 28 L HN 0.932 nan 8.230 nan 0.000 0.433 29 S N -0.798 114.858 115.700 -0.072 0.000 2.382 29 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 29 S C 1.735 176.296 174.600 -0.064 0.000 1.027 29 S CA 1.350 59.511 58.200 -0.065 0.000 0.991 29 S CB -0.576 62.595 63.200 -0.049 0.000 0.823 29 S HN 0.616 nan 8.310 nan 0.000 0.469 30 D N 1.479 121.845 120.400 -0.058 0.000 2.116 30 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 30 D C 1.892 178.152 176.300 -0.067 0.000 0.998 30 D CA 1.473 55.444 54.000 -0.048 0.000 0.836 30 D CB -0.462 40.318 40.800 -0.035 0.000 0.951 30 D HN 0.486 nan 8.370 nan 0.000 0.449 31 I N 1.304 121.805 120.570 -0.114 0.000 2.179 31 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 31 I C 2.330 178.340 176.117 -0.178 0.000 1.088 31 I CA 1.164 62.349 61.300 -0.193 0.000 1.357 31 I CB -0.318 37.450 38.000 -0.387 0.000 1.051 31 I HN 0.064 nan 8.210 nan 0.000 0.409 32 E N 0.366 120.473 120.200 -0.154 0.000 2.051 32 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 32 E C 2.147 178.714 176.600 -0.055 0.000 0.991 32 E CA 0.851 57.191 56.400 -0.101 0.000 0.799 32 E CB -0.309 29.345 29.700 -0.078 0.000 0.748 32 E HN 0.439 nan 8.360 nan 0.000 0.449 33 Q N 0.700 120.471 119.800 -0.047 0.000 2.112 33 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 33 Q C 2.238 178.229 176.000 -0.016 0.000 0.987 33 Q CA 1.812 57.600 55.803 -0.026 0.000 0.858 33 Q CB -0.587 28.137 28.738 -0.023 0.000 0.905 33 Q HN 0.368 nan 8.270 nan 0.000 0.420 34 A N 0.704 123.512 122.820 -0.020 0.000 1.858 34 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 34 A C 2.324 179.913 177.584 0.008 0.000 1.190 34 A CA 2.154 54.191 52.037 0.000 0.000 0.617 34 A CB -0.922 18.082 19.000 0.006 0.000 0.827 34 A HN 0.375 nan 8.150 nan 0.000 0.443 35 A N 0.139 122.957 122.820 -0.004 0.000 1.873 35 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 35 A C 2.138 179.731 177.584 0.015 0.000 1.193 35 A CA 1.773 53.817 52.037 0.012 0.000 0.629 35 A CB -0.818 18.183 19.000 0.001 0.000 0.826 35 A HN 0.516 nan 8.150 nan 0.000 0.447 36 I N -0.835 119.740 120.570 0.007 0.000 2.118 36 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 36 I C 2.613 178.737 176.117 0.013 0.000 1.070 36 I CA 1.956 63.263 61.300 0.011 0.000 1.327 36 I CB -0.439 37.565 38.000 0.007 0.000 1.034 36 I HN 0.300 nan 8.210 nan 0.000 0.405 37 E N 0.519 120.726 120.200 0.010 0.000 2.058 37 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 37 E C 2.089 178.699 176.600 0.017 0.000 0.997 37 E CA 1.227 57.634 56.400 0.013 0.000 0.801 37 E CB -0.244 29.462 29.700 0.011 0.000 0.746 37 E HN 0.372 nan 8.360 nan 0.000 0.450 38 Q N -0.516 119.298 119.800 0.022 0.000 2.047 38 Q HA -0.315 4.025 4.340 -0.000 0.000 0.211 38 Q C 2.087 178.098 176.000 0.019 0.000 1.005 38 Q CA 2.135 57.953 55.803 0.025 0.000 0.866 38 Q CB -0.306 28.450 28.738 0.030 0.000 0.938 38 Q HN 0.351 nan 8.270 nan 0.000 0.414 39 A N 0.854 123.685 122.820 0.017 0.000 1.845 39 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 39 A C 1.929 179.521 177.584 0.013 0.000 1.195 39 A CA 1.789 53.835 52.037 0.015 0.000 0.616 39 A CB -0.543 18.468 19.000 0.018 0.000 0.832 39 A HN 0.293 nan 8.150 nan 0.000 0.443 40 K N -1.063 119.346 120.400 0.014 0.000 2.107 40 K HA -0.214 4.106 4.320 -0.000 0.000 0.211 40 K C 1.814 178.420 176.600 0.011 0.000 1.049 40 K CA 1.715 58.010 56.287 0.012 0.000 0.927 40 K CB -0.449 32.058 32.500 0.011 0.000 0.714 40 K HN 0.378 nan 8.250 nan 0.000 0.452 41 L N 1.369 122.599 121.223 0.012 0.000 2.275 41 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 41 L C 1.508 178.384 176.870 0.010 0.000 1.119 41 L CA 1.415 56.262 54.840 0.012 0.000 0.790 41 L CB -0.059 42.009 42.059 0.014 0.000 0.919 41 L HN -0.022 nan 8.230 nan 0.000 0.443 42 K N -0.119 120.287 120.400 0.009 0.000 2.515 42 K HA -0.103 4.217 4.320 -0.000 0.000 0.196 42 K C 0.653 177.257 176.600 0.006 0.000 1.038 42 K CA 0.186 56.477 56.287 0.006 0.000 0.967 42 K CB -1.157 31.345 32.500 0.004 0.000 0.780 42 K HN 0.344 nan 8.250 nan 0.000 0.483 43 N N 2.630 121.334 118.700 0.007 0.000 2.691 43 N HA -0.226 4.514 4.740 -0.000 0.000 0.277 43 N C -0.831 174.683 175.510 0.006 0.000 1.029 43 N CA 0.931 53.985 53.050 0.006 0.000 0.798 43 N CB -1.256 37.234 38.487 0.006 0.000 0.922 43 N HN 0.498 nan 8.380 nan 0.000 0.562 44 N N 0.103 118.807 118.700 0.007 0.000 2.297 44 N HA 0.095 4.835 4.740 -0.000 0.000 0.244 44 N C -0.846 174.669 175.510 0.009 0.000 1.412 44 N CA 0.269 53.322 53.050 0.006 0.000 0.837 44 N CB -0.181 38.308 38.487 0.004 0.000 1.336 44 N HN 0.144 nan 8.380 nan 0.000 0.508 45 D N 0.010 120.416 120.400 0.010 0.000 2.737 45 D HA -0.144 4.496 4.640 -0.000 0.000 0.243 45 D C -1.083 175.227 176.300 0.016 0.000 1.109 45 D CA 0.803 54.810 54.000 0.013 0.000 0.702 45 D CB -1.292 39.515 40.800 0.012 0.000 1.068 45 D HN 0.471 nan 8.370 nan 0.000 0.432 46 S N 0.475 116.185 115.700 0.016 0.000 2.718 46 S HA 0.754 5.224 4.470 -0.000 0.000 0.300 46 S C -0.069 174.544 174.600 0.022 0.000 1.117 46 S CA -0.807 57.405 58.200 0.020 0.000 1.002 46 S CB 2.862 66.071 63.200 0.015 0.000 1.092 46 S HN 0.345 nan 8.310 nan 0.000 0.542 47 E N 0.321 120.538 120.200 0.028 0.000 2.363 47 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 47 E C -2.099 174.523 176.600 0.037 0.000 0.953 47 E CA -0.505 55.912 56.400 0.029 0.000 0.778 47 E CB 1.582 31.300 29.700 0.030 0.000 1.220 47 E HN 0.348 nan 8.360 nan 0.000 0.431 48 V N 5.195 125.130 119.914 0.036 0.000 2.370 48 V HA 0.378 4.498 4.120 -0.000 0.000 0.283 48 V C -0.108 176.015 176.094 0.048 0.000 1.023 48 V CA -0.565 61.762 62.300 0.046 0.000 0.857 48 V CB 1.093 32.942 31.823 0.042 0.000 0.985 48 V HN 0.556 nan 8.190 nan 0.000 0.443 49 L N 6.083 127.342 121.223 0.060 0.000 2.325 49 L HA 0.725 5.065 4.340 -0.000 0.000 0.279 49 L C -0.147 176.774 176.870 0.084 0.000 1.054 49 L CA -0.858 54.021 54.840 0.064 0.000 0.804 49 L CB 1.613 43.709 42.059 0.061 0.000 1.200 49 L HN 0.534 nan 8.230 nan 0.000 0.436 50 V N -0.157 119.810 119.914 0.089 0.000 2.581 50 V HA 0.669 4.789 4.120 -0.000 0.000 0.303 50 V C -0.970 175.238 176.094 0.190 0.000 1.041 50 V CA -0.659 61.703 62.300 0.103 0.000 0.907 50 V CB 1.765 33.611 31.823 0.037 0.000 0.994 50 V HN 0.613 nan 8.190 nan 0.000 0.442 51 F N 2.409 122.366 119.950 0.013 0.000 2.613 51 F HA 0.752 5.279 4.527 -0.000 0.000 0.310 51 F C -0.833 174.981 175.800 0.023 0.000 1.085 51 F CA -0.236 57.774 58.000 0.017 0.000 0.945 51 F CB 2.155 41.169 39.000 0.024 0.000 1.298 51 F HN 0.808 nan 8.300 nan 0.000 0.455 52 Q N 3.787 122.988 119.800 -0.999 0.000 2.320 52 Q HA 0.511 4.851 4.340 -0.000 0.000 0.272 52 Q C -2.043 173.501 176.000 -0.760 0.000 1.023 52 Q CA -0.286 55.156 55.803 -0.601 0.000 0.855 52 Q CB 2.439 31.018 28.738 -0.264 0.000 1.367 52 Q HN 0.835 nan 8.270 nan 0.000 0.406 53 S N 1.912 117.437 115.700 -0.292 0.000 2.607 53 S HA 0.519 4.989 4.470 -0.000 0.000 0.273 53 S C -0.296 174.344 174.600 0.067 0.000 1.148 53 S CA -0.395 57.775 58.200 -0.049 0.000 0.833 53 S CB 1.211 64.547 63.200 0.227 0.000 1.130 53 S HN 0.698 nan 8.310 nan 0.000 0.470 54 N N 0.556 119.307 118.700 0.086 0.000 2.356 54 N HA 0.135 4.875 4.740 -0.000 0.000 0.178 54 N C -0.299 175.320 175.510 0.181 0.000 1.075 54 N CA 0.494 53.592 53.050 0.081 0.000 0.889 54 N CB 0.360 38.868 38.487 0.036 0.000 0.999 54 N HN 0.451 nan 8.380 nan 0.000 0.464 55 T N 1.191 115.808 114.554 0.105 0.000 2.728 55 T HA 0.089 4.439 4.350 -0.000 0.000 0.296 55 T C 1.243 175.902 174.700 -0.069 0.000 0.940 55 T CA -0.264 61.775 62.100 -0.102 0.000 1.013 55 T CB 2.105 70.603 68.868 -0.617 0.000 0.912 55 T HN 0.119 nan 8.240 nan 0.000 0.484 56 E N 3.482 123.540 120.200 -0.236 0.000 2.048 56 E HA -0.231 4.119 4.350 -0.000 0.000 0.202 56 E C 2.379 178.833 176.600 -0.242 0.000 1.021 56 E CA 1.745 57.873 56.400 -0.454 0.000 0.825 56 E CB -0.384 28.853 29.700 -0.771 0.000 0.756 56 E HN 0.868 nan 8.360 nan 0.000 0.454 57 G N 0.347 108.980 108.800 -0.278 0.000 2.556 57 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 57 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 57 G C 1.244 176.181 174.900 0.062 0.000 1.156 57 G CA 1.208 46.214 45.100 -0.157 0.000 0.766 57 G HN 0.239 nan 8.290 nan 0.000 0.583 58 F N 0.631 120.571 119.950 -0.016 0.000 2.325 58 F HA 0.204 4.731 4.527 -0.000 0.000 0.299 58 F C 2.594 178.394 175.800 0.000 0.000 1.090 58 F CA -0.419 57.602 58.000 0.036 0.000 1.392 58 F CB -0.592 38.506 39.000 0.163 0.000 1.053 58 F HN 0.142 nan 8.300 nan 0.000 0.521 59 I N -0.701 119.989 120.570 0.200 0.000 2.500 59 I HA -0.211 3.959 4.170 -0.000 0.000 0.252 59 I C 2.281 178.328 176.117 -0.117 0.000 1.142 59 I CA 0.838 62.194 61.300 0.093 0.000 1.451 59 I CB -0.331 37.782 38.000 0.188 0.000 1.093 59 I HN 0.006 nan 8.210 nan 0.000 0.430 60 I N 0.930 121.411 120.570 -0.147 0.000 2.179 60 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 60 I C 2.087 177.886 176.117 -0.530 0.000 1.088 60 I CA 1.364 62.482 61.300 -0.304 0.000 1.357 60 I CB -0.507 37.327 38.000 -0.276 0.000 1.051 60 I HN 0.217 nan 8.210 nan 0.000 0.409 61 D N 0.577 120.765 120.400 -0.353 0.000 2.158 61 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 61 D C 2.193 178.321 176.300 -0.288 0.000 0.995 61 D CA 1.314 55.126 54.000 -0.313 0.000 0.846 61 D CB -0.288 40.443 40.800 -0.114 0.000 0.941 61 D HN 0.175 nan 8.370 nan 0.000 0.456 62 R N 0.764 121.053 120.500 -0.351 0.000 2.093 62 R HA 0.060 4.400 4.340 -0.000 0.000 0.224 62 R C 2.276 178.404 176.300 -0.286 0.000 1.101 62 R CA 0.649 56.464 56.100 -0.475 0.000 0.979 62 R CB -0.667 28.973 30.300 -1.100 0.000 0.877 62 R HN 0.163 nan 8.270 nan 0.000 0.441 63 I N -0.090 120.344 120.570 -0.226 0.000 2.208 63 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 63 I C 1.998 178.145 176.117 0.051 0.000 1.097 63 I CA 1.792 63.039 61.300 -0.089 0.000 1.363 63 I CB -0.470 37.484 38.000 -0.077 0.000 1.051 63 I HN 0.373 nan 8.210 nan 0.000 0.413 64 H N -0.188 118.822 119.070 -0.100 0.000 2.319 64 H HA -0.225 4.331 4.556 -0.000 0.000 0.299 64 H C 2.194 177.480 175.328 -0.070 0.000 1.092 64 H CA 1.180 57.184 56.048 -0.073 0.000 1.302 64 H CB -0.004 29.721 29.762 -0.061 0.000 1.373 64 H HN 0.209 nan 8.280 nan 0.000 0.497 65 E N 1.266 121.491 120.200 0.042 0.000 2.160 65 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 65 E C 2.231 178.821 176.600 -0.016 0.000 0.991 65 E CA 1.133 57.525 56.400 -0.013 0.000 0.810 65 E CB -0.205 29.456 29.700 -0.065 0.000 0.742 65 E HN 0.461 nan 8.360 nan 0.000 0.466 66 A N 0.327 123.132 122.820 -0.024 0.000 1.897 66 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 66 A C 2.096 179.681 177.584 0.002 0.000 1.181 66 A CA 1.792 53.819 52.037 -0.016 0.000 0.620 66 A CB -0.502 18.483 19.000 -0.025 0.000 0.821 66 A HN 0.148 nan 8.150 nan 0.000 0.443 67 K N 0.403 120.805 120.400 0.005 0.000 1.987 67 K HA -0.166 4.154 4.320 -0.000 0.000 0.216 67 K C 2.029 178.629 176.600 -0.000 0.000 1.051 67 K CA 2.088 58.375 56.287 0.001 0.000 0.942 67 K CB -0.515 31.976 32.500 -0.014 0.000 0.722 67 K HN 0.457 nan 8.250 nan 0.000 0.444 68 R N 0.107 120.605 120.500 -0.003 0.000 2.174 68 R HA -0.194 4.146 4.340 -0.000 0.000 0.253 68 R C 2.260 178.561 176.300 0.002 0.000 1.165 68 R CA 2.011 58.109 56.100 -0.003 0.000 0.984 68 R CB -0.283 30.015 30.300 -0.004 0.000 0.873 68 R HN 0.473 nan 8.270 nan 0.000 0.456 69 Q N -0.826 118.976 119.800 0.004 0.000 2.403 69 Q HA 0.109 4.449 4.340 -0.000 0.000 0.203 69 Q C 0.744 176.753 176.000 0.015 0.000 0.932 69 Q CA 0.396 56.204 55.803 0.008 0.000 0.945 69 Q CB 0.994 29.736 28.738 0.008 0.000 1.045 69 Q HN 0.553 nan 8.270 nan 0.000 0.511 70 G N 1.023 109.834 108.800 0.017 0.000 2.160 70 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.251 70 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.251 70 G C 0.155 175.078 174.900 0.038 0.000 1.008 70 G CA -0.016 45.099 45.100 0.026 0.000 0.724 70 G HN 0.240 nan 8.290 nan 0.000 0.514 71 V N 0.349 120.285 119.914 0.037 0.000 2.540 71 V HA 0.412 4.532 4.120 -0.000 0.000 0.297 71 V C 1.766 177.903 176.094 0.072 0.000 1.024 71 V CA 1.389 63.722 62.300 0.056 0.000 1.105 71 V CB 1.308 33.161 31.823 0.050 0.000 0.938 71 V HN 0.640 nan 8.190 nan 0.000 0.482 72 G N 4.125 112.988 108.800 0.105 0.000 3.088 72 G HA2 0.188 4.148 3.960 -0.000 0.000 0.217 72 G HA3 0.188 4.148 3.960 -0.000 0.000 0.217 72 G C -0.225 174.795 174.900 0.201 0.000 1.159 72 G CA 0.172 45.354 45.100 0.137 0.000 0.760 72 G HN 0.480 nan 8.290 nan 0.000 0.550 73 F N -0.338 119.633 119.950 0.035 0.000 2.650 73 F HA 0.530 5.057 4.527 -0.000 0.000 0.310 73 F C -1.220 174.603 175.800 0.037 0.000 1.112 73 F CA -0.916 57.088 58.000 0.007 0.000 0.986 73 F CB 1.950 40.934 39.000 -0.026 0.000 1.285 73 F HN -0.162 nan 8.300 nan 0.000 0.440 74 V N 5.053 125.054 119.914 0.146 0.000 2.513 74 V HA 0.615 4.735 4.120 -0.000 0.000 0.299 74 V C -0.957 175.361 176.094 0.373 0.000 1.035 74 V CA -0.843 61.588 62.300 0.219 0.000 0.889 74 V CB 1.882 33.748 31.823 0.073 0.000 0.988 74 V HN 0.526 nan 8.190 nan 0.000 0.440 75 V N 6.146 126.246 119.914 0.309 0.000 2.357 75 V HA 0.535 4.655 4.120 -0.000 0.000 0.284 75 V C -0.378 175.836 176.094 0.201 0.000 1.018 75 V CA -0.391 62.070 62.300 0.268 0.000 0.841 75 V CB 1.558 33.516 31.823 0.224 0.000 0.991 75 V HN 0.726 nan 8.190 nan 0.000 0.437 76 I N 4.789 125.453 120.570 0.158 0.000 2.466 76 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 76 I C -0.715 175.417 176.117 0.024 0.000 1.026 76 I CA -0.422 60.937 61.300 0.098 0.000 1.078 76 I CB 1.762 39.779 38.000 0.028 0.000 1.249 76 I HN 0.581 nan 8.210 nan 0.000 0.429 77 N N 6.076 124.812 118.700 0.061 0.000 2.621 77 N HA 0.405 5.145 4.740 -0.000 0.000 0.237 77 N C 0.203 175.722 175.510 0.015 0.000 0.997 77 N CA -0.214 52.825 53.050 -0.019 0.000 0.918 77 N CB 1.764 40.310 38.487 0.099 0.000 1.122 77 N HN 0.723 nan 8.380 nan 0.000 0.510 78 A N 2.393 125.197 122.820 -0.027 0.000 2.238 78 A HA 0.358 4.678 4.320 -0.000 0.000 0.208 78 A C 1.429 179.014 177.584 0.002 0.000 1.177 78 A CA 0.656 52.713 52.037 0.033 0.000 0.804 78 A CB -0.868 18.164 19.000 0.053 0.000 0.823 78 A HN 0.870 nan 8.150 nan 0.000 0.482 79 G N -0.341 108.463 108.800 0.006 0.000 2.652 79 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.318 79 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.318 79 G C 1.448 176.340 174.900 -0.014 0.000 1.295 79 G CA 1.375 46.484 45.100 0.016 0.000 0.999 79 G HN 1.464 nan 8.290 nan 0.000 0.548 80 A N -1.813 120.965 122.820 -0.071 0.000 2.024 80 A HA 0.108 4.428 4.320 -0.000 0.000 0.220 80 A C 2.155 179.782 177.584 0.072 0.000 1.164 80 A CA 2.507 54.569 52.037 0.042 0.000 0.643 80 A CB -0.495 18.489 19.000 -0.027 0.000 0.806 80 A HN 0.809 nan 8.150 nan 0.000 0.451 81 Y N 0.579 120.915 120.300 0.060 0.000 2.421 81 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 81 Y C 2.699 178.610 175.900 0.019 0.000 1.136 81 Y CA 0.777 58.903 58.100 0.044 0.000 1.255 81 Y CB -1.710 36.763 38.460 0.021 0.000 0.991 81 Y HN 0.270 nan 8.280 nan 0.000 0.552 82 T N -0.575 113.997 114.554 0.030 0.000 2.718 82 T HA -0.251 4.099 4.350 -0.000 0.000 0.266 82 T C 1.241 175.884 174.700 -0.095 0.000 1.033 82 T CA 2.174 64.199 62.100 -0.125 0.000 1.151 82 T CB -0.299 68.324 68.868 -0.409 0.000 0.853 82 T HN 0.547 nan 8.240 nan 0.000 0.466 83 H N -0.533 118.695 119.070 0.263 0.000 2.622 83 H HA 0.253 4.809 4.556 -0.000 0.000 0.269 83 H C 2.203 177.717 175.328 0.310 0.000 0.977 83 H CA 1.361 57.539 56.048 0.217 0.000 1.179 83 H CB 0.296 30.196 29.762 0.229 0.000 1.458 83 H HN 0.564 nan 8.280 nan 0.000 0.531 84 T N -3.384 111.438 114.554 0.447 0.000 2.969 84 T HA 0.088 4.438 4.350 -0.000 0.000 0.258 84 T C 0.922 175.766 174.700 0.240 0.000 0.962 84 T CA -0.187 62.144 62.100 0.384 0.000 0.903 84 T CB 0.048 69.082 68.868 0.277 0.000 1.177 84 T HN 0.030 nan 8.240 nan 0.000 0.511 85 S N 1.893 117.720 115.700 0.212 0.000 2.665 85 S HA 0.418 4.888 4.470 -0.000 0.000 0.230 85 S C 1.363 175.839 174.600 -0.206 0.000 1.326 85 S CA -0.532 57.640 58.200 -0.047 0.000 1.055 85 S CB -0.262 62.895 63.200 -0.071 0.000 1.178 85 S HN 0.264 nan 8.310 nan 0.000 0.489 86 V N 4.456 124.038 119.914 -0.554 0.000 2.363 86 V HA -0.214 3.906 4.120 -0.000 0.000 0.254 86 V C 2.635 178.577 176.094 -0.252 0.000 1.074 86 V CA 2.506 64.485 62.300 -0.535 0.000 1.069 86 V CB -1.241 30.244 31.823 -0.564 0.000 0.659 86 V HN 0.812 nan 8.190 nan 0.000 0.455 87 G N -0.384 108.290 108.800 -0.210 0.000 2.402 87 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 87 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 87 G C 1.547 176.368 174.900 -0.132 0.000 1.162 87 G CA 0.862 45.869 45.100 -0.155 0.000 0.777 87 G HN 0.504 nan 8.290 nan 0.000 0.539 88 I N 0.566 121.051 120.570 -0.142 0.000 2.264 88 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 88 I C 2.832 178.863 176.117 -0.143 0.000 1.111 88 I CA 1.434 62.655 61.300 -0.130 0.000 1.382 88 I CB -0.207 37.736 38.000 -0.096 0.000 1.060 88 I HN 0.162 nan 8.210 nan 0.000 0.418 89 R N 1.093 121.527 120.500 -0.111 0.000 2.073 89 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 89 R C 1.685 177.949 176.300 -0.060 0.000 1.134 89 R CA 2.124 58.178 56.100 -0.076 0.000 0.952 89 R CB -0.286 30.022 30.300 0.012 0.000 0.850 89 R HN 0.248 nan 8.270 nan 0.000 0.433 90 D N 0.469 120.835 120.400 -0.057 0.000 2.219 90 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 90 D C 1.675 177.968 176.300 -0.011 0.000 0.970 90 D CA 1.251 55.233 54.000 -0.030 0.000 0.851 90 D CB -0.049 40.728 40.800 -0.038 0.000 0.943 90 D HN 0.432 nan 8.370 nan 0.000 0.488 91 A N 0.267 123.078 122.820 -0.014 0.000 1.898 91 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 91 A C 2.290 179.871 177.584 -0.005 0.000 1.181 91 A CA 0.754 52.824 52.037 0.055 0.000 0.620 91 A CB -0.587 18.436 19.000 0.037 0.000 0.819 91 A HN 0.191 nan 8.150 nan 0.000 0.442 92 L N -0.591 120.575 121.223 -0.096 0.000 2.044 92 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 92 L C 2.534 179.401 176.870 -0.005 0.000 1.075 92 L CA 0.885 55.648 54.840 -0.128 0.000 0.747 92 L CB -0.479 41.316 42.059 -0.440 0.000 0.903 92 L HN 0.356 nan 8.230 nan 0.000 0.435 93 L N -0.503 120.732 121.223 0.021 0.000 2.042 93 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 93 L C 2.536 179.414 176.870 0.014 0.000 1.076 93 L CA 1.568 56.435 54.840 0.044 0.000 0.749 93 L CB -1.139 40.948 42.059 0.047 0.000 0.893 93 L HN 0.369 nan 8.230 nan 0.000 0.432 94 G N -1.031 107.765 108.800 -0.006 0.000 2.511 94 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 94 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 94 G C 1.555 176.425 174.900 -0.049 0.000 1.133 94 G CA 1.008 46.090 45.100 -0.031 0.000 0.792 94 G HN 0.464 nan 8.290 nan 0.000 0.539 95 T N -2.732 111.799 114.554 -0.038 0.000 3.081 95 T HA 0.472 4.822 4.350 -0.000 0.000 0.250 95 T C 1.499 176.192 174.700 -0.012 0.000 1.100 95 T CA 0.966 63.042 62.100 -0.038 0.000 1.038 95 T CB 0.121 68.974 68.868 -0.025 0.000 0.962 95 T HN 1.297 nan 8.240 nan 0.000 0.516 96 A N 1.031 123.853 122.820 0.002 0.000 2.791 96 A HA -0.109 4.211 4.320 -0.000 0.000 0.292 96 A C 0.213 177.805 177.584 0.014 0.000 1.487 96 A CA 0.493 52.541 52.037 0.018 0.000 0.760 96 A CB -2.727 16.282 19.000 0.016 0.000 1.031 96 A HN 0.741 nan 8.150 nan 0.000 0.503 97 I N 1.365 121.939 120.570 0.006 0.000 2.331 97 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 97 I C -1.580 174.495 176.117 -0.069 0.000 0.998 97 I CA -2.221 59.062 61.300 -0.030 0.000 1.267 97 I CB 1.197 39.180 38.000 -0.029 0.000 1.386 97 I HN 0.201 nan 8.210 nan 0.000 0.476 98 P HA 0.201 nan 4.420 nan 0.000 0.272 98 P C -1.059 175.701 177.300 -0.900 0.000 1.223 98 P CA 0.159 62.937 63.100 -0.538 0.000 0.784 98 P CB 0.564 31.827 31.700 -0.727 0.000 0.923 99 F N -0.642 118.823 119.950 -0.808 0.000 2.645 99 F HA 0.682 5.209 4.527 0.000 0.000 0.310 99 F C -1.377 174.326 175.800 -0.162 0.000 1.102 99 F CA -1.514 56.161 58.000 -0.542 0.000 0.952 99 F CB 0.823 39.676 39.000 -0.245 0.000 1.326 99 F HN 0.034 nan 8.300 nan 0.000 0.456 100 I N 1.710 122.412 120.570 0.219 0.000 2.404 100 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 100 I C -0.387 175.819 176.117 0.149 0.000 0.992 100 I CA -0.695 60.665 61.300 0.100 0.000 1.149 100 I CB 1.880 39.941 38.000 0.101 0.000 1.315 100 I HN 0.735 nan 8.210 nan 0.000 0.446 101 E N 5.204 125.442 120.200 0.063 0.000 2.289 101 E HA 0.417 4.767 4.350 -0.000 0.000 0.278 101 E C -1.410 175.086 176.600 -0.172 0.000 1.032 101 E CA -0.398 55.994 56.400 -0.013 0.000 0.854 101 E CB 1.240 30.943 29.700 0.004 0.000 1.046 101 E HN 0.320 nan 8.360 nan 0.000 0.409 102 V N 5.333 125.067 119.914 -0.299 0.000 2.604 102 V HA 0.282 4.402 4.120 -0.000 0.000 0.305 102 V C -0.716 175.056 176.094 -0.537 0.000 1.043 102 V CA -0.806 61.256 62.300 -0.397 0.000 0.888 102 V CB 1.825 33.319 31.823 -0.547 0.000 0.995 102 V HN 0.687 nan 8.190 nan 0.000 0.429 103 H N 4.778 123.753 119.070 -0.159 0.000 2.646 103 H HA 0.445 5.001 4.556 -0.000 0.000 0.328 103 H C 0.807 176.071 175.328 -0.108 0.000 0.998 103 H CA -0.477 55.507 56.048 -0.106 0.000 1.225 103 H CB 2.161 31.885 29.762 -0.064 0.000 1.457 103 H HN 0.515 nan 8.280 nan 0.000 0.505 104 I N 1.713 122.301 120.570 0.031 0.000 2.145 104 I HA -0.252 3.918 4.170 -0.000 0.000 0.244 104 I C 1.503 177.661 176.117 0.068 0.000 1.075 104 I CA 1.653 62.987 61.300 0.056 0.000 1.332 104 I CB 0.047 38.126 38.000 0.132 0.000 1.033 104 I HN 0.539 nan 8.210 nan 0.000 0.410 105 T N -2.287 112.309 114.554 0.071 0.000 2.944 105 T HA 0.180 4.530 4.350 -0.000 0.000 0.284 105 T C -0.023 174.681 174.700 0.007 0.000 1.010 105 T CA -0.833 61.291 62.100 0.040 0.000 1.025 105 T CB 1.232 70.118 68.868 0.030 0.000 1.079 105 T HN 0.205 nan 8.240 nan 0.000 0.516 106 N N 1.308 120.003 118.700 -0.008 0.000 2.402 106 N HA 0.095 4.835 4.740 -0.000 0.000 0.259 106 N C 1.127 176.561 175.510 -0.127 0.000 1.167 106 N CA -0.435 52.592 53.050 -0.038 0.000 0.949 106 N CB 0.732 39.222 38.487 0.005 0.000 1.212 106 N HN 0.479 nan 8.380 nan 0.000 0.493 107 V N 4.662 124.412 119.914 -0.273 0.000 2.568 107 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 107 V C 1.676 177.531 176.094 -0.398 0.000 1.072 107 V CA 1.605 63.669 62.300 -0.393 0.000 1.084 107 V CB -0.789 30.651 31.823 -0.639 0.000 0.676 107 V HN 0.785 nan 8.190 nan 0.000 0.469 108 H N -0.725 118.222 119.070 -0.206 0.000 2.521 108 H HA -0.053 4.503 4.556 -0.000 0.000 0.286 108 H C 2.171 177.398 175.328 -0.168 0.000 1.034 108 H CA 1.177 56.986 56.048 -0.398 0.000 1.278 108 H CB 0.042 29.578 29.762 -0.377 0.000 1.386 108 H HN 0.566 nan 8.280 nan 0.000 0.567 109 Q N 0.237 120.023 119.800 -0.023 0.000 2.451 109 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 109 Q C 0.680 176.682 176.000 0.003 0.000 0.947 109 Q CA 0.266 56.071 55.803 0.003 0.000 0.937 109 Q CB 0.578 29.307 28.738 -0.015 0.000 1.025 109 Q HN 0.347 nan 8.270 nan 0.000 0.511 110 R N 0.039 120.534 120.500 -0.009 0.000 2.893 110 R HA 0.234 4.574 4.340 -0.000 0.000 0.223 110 R C -0.506 175.675 176.300 -0.198 0.000 1.433 110 R CA -0.871 55.165 56.100 -0.108 0.000 1.063 110 R CB 0.521 30.712 30.300 -0.181 0.000 1.758 110 R HN -0.018 nan 8.270 nan 0.000 0.524 111 E N 2.059 122.031 120.200 -0.381 0.000 2.608 111 E HA -0.072 4.278 4.350 -0.000 0.000 0.259 111 E C -1.868 174.254 176.600 -0.798 0.000 0.951 111 E CA -0.523 55.560 56.400 -0.529 0.000 0.945 111 E CB -0.012 29.311 29.700 -0.629 0.000 0.916 111 E HN 0.257 nan 8.360 nan 0.000 0.477 112 P HA -0.259 nan 4.420 nan 0.000 0.219 112 P C 0.905 177.818 177.300 -0.645 0.000 1.153 112 P CA 1.336 63.892 63.100 -0.907 0.000 0.865 112 P CB -0.121 31.355 31.700 -0.373 0.000 0.788 113 F N -0.761 118.981 119.950 -0.348 0.000 2.408 113 F HA -0.033 4.494 4.527 0.000 0.000 0.300 113 F C 1.634 177.213 175.800 -0.367 0.000 1.090 113 F CA 0.761 58.601 58.000 -0.267 0.000 1.427 113 F CB -1.257 37.632 39.000 -0.186 0.000 1.070 113 F HN -0.192 nan 8.300 nan 0.000 0.549 114 R N -0.139 119.840 120.500 -0.868 0.000 2.310 114 R HA 0.082 4.422 4.340 -0.000 0.000 0.202 114 R C 1.417 177.574 176.300 -0.239 0.000 0.933 114 R CA 0.551 56.107 56.100 -0.906 0.000 1.054 114 R CB -0.727 29.067 30.300 -0.843 0.000 0.985 114 R HN 0.565 nan 8.270 nan 0.000 0.489 115 H N 0.027 118.948 119.070 -0.249 0.000 2.428 115 H HA 0.002 4.558 4.556 -0.000 0.000 0.296 115 H C 0.367 175.718 175.328 0.039 0.000 1.062 115 H CA 0.124 56.134 56.048 -0.063 0.000 1.350 115 H CB 0.338 30.110 29.762 0.018 0.000 1.403 115 H HN -0.033 nan 8.280 nan 0.000 0.533 116 Q N 1.255 121.148 119.800 0.156 0.000 2.314 116 Q HA 0.199 4.539 4.340 -0.000 0.000 0.258 116 Q C -0.405 175.691 176.000 0.159 0.000 0.954 116 Q CA -0.095 55.767 55.803 0.098 0.000 0.890 116 Q CB 1.640 30.386 28.738 0.013 0.000 1.210 116 Q HN 0.139 nan 8.270 nan 0.000 0.410 117 S N 1.713 117.437 115.700 0.040 0.000 2.536 117 S HA 0.430 4.900 4.470 -0.000 0.000 0.287 117 S C -0.638 173.920 174.600 -0.070 0.000 1.101 117 S CA -0.566 57.659 58.200 0.042 0.000 0.950 117 S CB 0.474 63.752 63.200 0.130 0.000 1.056 117 S HN 0.571 nan 8.310 nan 0.000 0.481 118 Y N 3.392 123.761 120.300 0.114 0.000 2.490 118 Y HA 0.324 4.874 4.550 -0.000 0.000 0.281 118 Y C 1.410 177.375 175.900 0.108 0.000 1.174 118 Y CA 0.339 58.496 58.100 0.096 0.000 1.295 118 Y CB -0.019 38.482 38.460 0.069 0.000 1.062 118 Y HN 0.550 nan 8.280 nan 0.000 0.522 119 L N -2.300 119.077 121.223 0.257 0.000 2.286 119 L HA -0.048 4.292 4.340 -0.000 0.000 0.203 119 L C 2.239 179.274 176.870 0.275 0.000 1.068 119 L CA 0.490 55.517 54.840 0.311 0.000 0.811 119 L CB -0.525 41.713 42.059 0.298 0.000 0.989 119 L HN -0.049 nan 8.230 nan 0.000 0.467 120 S N 0.837 116.645 115.700 0.180 0.000 2.380 120 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 120 S C 1.524 176.161 174.600 0.062 0.000 1.043 120 S CA 1.942 60.209 58.200 0.111 0.000 1.038 120 S CB -0.507 62.760 63.200 0.112 0.000 0.872 120 S HN 0.622 nan 8.310 nan 0.000 0.456 121 D N 0.087 120.537 120.400 0.083 0.000 2.363 121 D HA -0.067 4.573 4.640 -0.000 0.000 0.220 121 D C 1.159 177.483 176.300 0.040 0.000 0.994 121 D CA 0.649 54.681 54.000 0.054 0.000 0.890 121 D CB 0.001 40.839 40.800 0.064 0.000 0.906 121 D HN 0.232 nan 8.370 nan 0.000 0.530 122 K N 0.105 120.544 120.400 0.065 0.000 2.373 122 K HA 0.330 4.650 4.320 -0.000 0.000 0.200 122 K C 0.641 177.057 176.600 -0.307 0.000 1.054 122 K CA -0.183 56.116 56.287 0.020 0.000 1.065 122 K CB 1.323 33.952 32.500 0.216 0.000 0.886 122 K HN 0.152 nan 8.250 nan 0.000 0.546 123 A N 0.910 123.457 122.820 -0.455 0.000 2.366 123 A HA 0.229 4.549 4.320 -0.000 0.000 0.249 123 A C 1.630 178.884 177.584 -0.550 0.000 1.084 123 A CA -0.281 51.157 52.037 -0.997 0.000 0.794 123 A CB 0.524 19.185 19.000 -0.565 0.000 1.034 123 A HN -0.088 nan 8.150 nan 0.000 0.491 124 V N 0.706 120.300 119.914 -0.534 0.000 2.358 124 V HA 0.119 4.239 4.120 -0.000 0.000 0.246 124 V C 1.308 177.269 176.094 -0.222 0.000 1.047 124 V CA 2.292 64.449 62.300 -0.239 0.000 1.035 124 V CB -1.172 30.602 31.823 -0.081 0.000 0.658 124 V HN 1.156 nan 8.190 nan 0.000 0.452 125 A N -1.294 121.370 122.820 -0.260 0.000 2.593 125 A HA 0.736 5.056 4.320 -0.000 0.000 0.290 125 A C -1.490 176.003 177.584 -0.152 0.000 1.126 125 A CA -0.400 51.509 52.037 -0.213 0.000 0.695 125 A CB 2.050 20.872 19.000 -0.296 0.000 1.290 125 A HN 0.051 nan 8.150 nan 0.000 0.414 126 V N 1.196 121.054 119.914 -0.095 0.000 2.447 126 V HA 0.405 4.525 4.120 -0.000 0.000 0.292 126 V C -0.810 175.264 176.094 -0.035 0.000 1.021 126 V CA -0.054 62.224 62.300 -0.036 0.000 0.850 126 V CB 0.983 32.830 31.823 0.039 0.000 1.005 126 V HN 0.656 nan 8.190 nan 0.000 0.426 127 I N 5.127 125.659 120.570 -0.064 0.000 2.342 127 I HA 0.588 4.758 4.170 -0.000 0.000 0.291 127 I C 0.093 176.206 176.117 -0.007 0.000 1.010 127 I CA -0.043 61.223 61.300 -0.056 0.000 1.308 127 I CB 1.192 39.119 38.000 -0.120 0.000 1.400 127 I HN 0.867 nan 8.210 nan 0.000 0.488 128 C N 3.561 122.887 119.300 0.044 0.000 2.716 128 C HA 0.824 5.284 4.460 -0.000 0.000 0.366 128 C C 0.443 175.469 174.990 0.059 0.000 1.073 128 C CA 0.018 59.088 59.018 0.086 0.000 1.260 128 C CB 0.678 28.533 27.740 0.192 0.000 1.755 128 C HN 1.217 nan 8.230 nan 0.000 0.475 129 G N 2.674 111.501 108.800 0.046 0.000 2.159 129 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.170 129 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.170 129 G C -0.248 174.685 174.900 0.056 0.000 1.007 129 G CA 0.245 45.372 45.100 0.045 0.000 0.672 129 G HN 1.308 nan 8.290 nan 0.000 0.507 130 L N 1.532 122.790 121.223 0.057 0.000 2.818 130 L HA 0.580 4.920 4.340 -0.000 0.000 0.243 130 L C 1.834 178.786 176.870 0.137 0.000 1.185 130 L CA 1.335 56.236 54.840 0.102 0.000 0.988 130 L CB -0.349 41.757 42.059 0.079 0.000 1.292 130 L HN 1.247 nan 8.230 nan 0.000 0.519 131 G N -0.381 108.480 108.800 0.101 0.000 2.627 131 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.312 131 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.312 131 G C 1.004 175.994 174.900 0.151 0.000 1.299 131 G CA 0.235 45.406 45.100 0.119 0.000 0.989 131 G HN 0.031 nan 8.290 nan 0.000 0.547 132 V N 0.183 120.222 119.914 0.208 0.000 2.667 132 V HA -0.036 4.084 4.120 -0.000 0.000 0.252 132 V C 2.206 178.505 176.094 0.341 0.000 1.065 132 V CA 2.529 65.013 62.300 0.307 0.000 1.083 132 V CB -0.685 31.270 31.823 0.220 0.000 0.692 132 V HN 0.613 nan 8.190 nan 0.000 0.468 133 Y N 1.852 122.226 120.300 0.122 0.000 2.333 133 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 133 Y C 2.150 178.091 175.900 0.068 0.000 1.144 133 Y CA 1.115 59.269 58.100 0.091 0.000 1.228 133 Y CB -0.848 37.646 38.460 0.057 0.000 0.985 133 Y HN 0.226 nan 8.280 nan 0.000 0.542 134 G N -0.073 108.685 108.800 -0.071 0.000 2.624 134 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.221 134 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.221 134 G C 1.425 176.177 174.900 -0.246 0.000 1.169 134 G CA 1.742 46.707 45.100 -0.225 0.000 0.771 134 G HN 0.546 nan 8.290 nan 0.000 0.598 135 Y N 0.886 121.145 120.300 -0.068 0.000 2.128 135 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 135 Y C 3.407 179.259 175.900 -0.081 0.000 1.154 135 Y CA 1.661 59.732 58.100 -0.048 0.000 1.149 135 Y CB -0.990 37.468 38.460 -0.004 0.000 0.976 135 Y HN 0.142 nan 8.280 nan 0.000 0.505 136 T N -0.135 114.456 114.554 0.062 0.000 2.788 136 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 136 T C 2.181 176.806 174.700 -0.125 0.000 1.044 136 T CA 1.313 63.414 62.100 0.002 0.000 1.139 136 T CB -0.585 68.340 68.868 0.095 0.000 0.867 136 T HN 0.479 nan 8.240 nan 0.000 0.454 137 A N 1.274 123.888 122.820 -0.344 0.000 1.897 137 A HA 0.282 4.602 4.320 -0.000 0.000 0.215 137 A C 2.634 180.141 177.584 -0.129 0.000 1.181 137 A CA 1.593 53.442 52.037 -0.312 0.000 0.620 137 A CB -1.016 17.691 19.000 -0.488 0.000 0.821 137 A HN 0.489 nan 8.150 nan 0.000 0.443 138 A N -0.004 122.744 122.820 -0.119 0.000 1.930 138 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 138 A C 2.082 179.640 177.584 -0.043 0.000 1.175 138 A CA 1.470 53.470 52.037 -0.063 0.000 0.627 138 A CB -0.599 18.372 19.000 -0.049 0.000 0.815 138 A HN 0.489 nan 8.150 nan 0.000 0.443 139 I N -0.523 120.033 120.570 -0.022 0.000 2.286 139 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 139 I C 2.478 178.562 176.117 -0.054 0.000 1.115 139 I CA 1.071 62.352 61.300 -0.031 0.000 1.392 139 I CB -0.290 37.721 38.000 0.018 0.000 1.065 139 I HN 0.268 nan 8.210 nan 0.000 0.418 140 E N 0.326 120.508 120.200 -0.030 0.000 2.051 140 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 140 E C 2.039 178.610 176.600 -0.047 0.000 0.991 140 E CA 1.480 57.865 56.400 -0.025 0.000 0.799 140 E CB -0.509 29.192 29.700 0.002 0.000 0.748 140 E HN 0.507 nan 8.360 nan 0.000 0.449 141 Y N 1.313 121.526 120.300 -0.146 0.000 2.128 141 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 141 Y C 2.281 178.001 175.900 -0.301 0.000 1.154 141 Y CA 2.017 60.021 58.100 -0.160 0.000 1.149 141 Y CB -0.491 37.886 38.460 -0.139 0.000 0.976 141 Y HN 0.036 nan 8.280 nan 0.000 0.505 142 A N 0.235 122.833 122.820 -0.370 0.000 1.883 142 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 142 A C 2.232 179.568 177.584 -0.413 0.000 1.186 142 A CA 1.955 53.446 52.037 -0.911 0.000 0.624 142 A CB -1.265 17.154 19.000 -0.968 0.000 0.822 142 A HN 0.557 nan 8.150 nan 0.000 0.444 143 L N -0.470 120.623 121.223 -0.218 0.000 2.456 143 L HA -0.129 4.211 4.340 -0.000 0.000 0.224 143 L C 1.308 178.122 176.870 -0.092 0.000 1.148 143 L CA 0.739 55.515 54.840 -0.106 0.000 0.825 143 L CB -0.409 41.612 42.059 -0.063 0.000 0.937 143 L HN 0.374 nan 8.230 nan 0.000 0.450 144 N N -1.968 116.641 118.700 -0.152 0.000 2.250 144 N HA -0.017 4.723 4.740 -0.000 0.000 0.190 144 N C 0.086 175.508 175.510 -0.146 0.000 1.116 144 N CA -0.127 52.832 53.050 -0.152 0.000 0.881 144 N CB 0.089 38.454 38.487 -0.202 0.000 1.006 144 N HN 0.117 nan 8.380 nan 0.000 0.491 145 Y N 2.655 122.771 120.300 -0.306 0.000 2.620 145 Y HA -0.044 4.506 4.550 -0.000 0.000 0.330 145 Y C 0.880 176.750 175.900 -0.049 0.000 1.186 145 Y CA -0.095 57.897 58.100 -0.180 0.000 1.467 145 Y CB 0.351 38.797 38.460 -0.024 0.000 1.262 145 Y HN 0.040 nan 8.280 nan 0.000 0.550 146 Q N 6.208 125.768 119.800 -0.399 0.000 2.281 146 Q HA 0.215 4.555 4.340 -0.000 0.000 0.267 146 Q C -0.628 175.259 176.000 -0.188 0.000 1.053 146 Q CA -0.303 55.338 55.803 -0.270 0.000 0.905 146 Q CB 0.426 28.996 28.738 -0.280 0.000 1.195 146 Q HN 0.841 nan 8.270 nan 0.000 0.398 147 L N 0.000 121.230 121.223 0.011 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.901 54.840 0.101 0.000 0.813 147 L CB 0.000 42.114 42.059 0.092 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502