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 3a34_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.623 176.600 0.039 0.000 0.988 1 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 1 K CB 0.000 32.414 32.500 -0.144 0.000 1.064 2 V N 5.340 125.258 119.914 0.008 0.000 2.333 2 V HA 0.393 4.516 4.120 0.005 0.000 0.274 2 V C -0.214 175.913 176.094 0.055 0.000 1.028 2 V CA -0.493 61.870 62.300 0.106 0.000 0.851 2 V CB 0.133 32.015 31.823 0.098 0.000 1.000 2 V HN 0.543 nan 8.190 nan 0.000 0.456 3 F N 2.731 122.714 119.950 0.056 0.000 2.418 3 F HA 0.533 5.059 4.527 -0.002 0.000 0.341 3 F C 1.346 177.094 175.800 -0.087 0.000 1.120 3 F CA 0.531 58.501 58.000 -0.050 0.000 1.232 3 F CB 0.775 39.685 39.000 -0.150 0.000 1.175 3 F HN 0.549 nan 8.300 nan 0.000 0.569 4 G N 1.959 110.788 108.800 0.048 0.000 2.539 4 G HA2 0.187 4.151 3.960 0.005 0.000 0.258 4 G HA3 0.187 4.151 3.960 0.005 0.000 0.258 4 G C 0.811 175.564 174.900 -0.245 0.000 1.202 4 G CA -0.563 44.525 45.100 -0.021 0.000 0.851 4 G HN 0.785 nan 8.290 nan 0.000 0.556 5 R N -0.057 120.303 120.500 -0.234 0.000 2.082 5 R HA -0.143 4.201 4.340 0.005 0.000 0.234 5 R C 2.401 178.589 176.300 -0.187 0.000 1.136 5 R CA 2.278 58.182 56.100 -0.326 0.000 0.935 5 R CB -0.715 29.649 30.300 0.108 0.000 0.842 5 R HN 0.539 nan 8.270 nan 0.000 0.430 6 c N 0.595 119.163 118.600 -0.052 0.000 2.435 6 c HA -0.018 4.555 4.570 0.005 0.000 0.279 6 c C 2.534 176.614 174.090 -0.016 0.000 1.321 6 c CA 0.662 56.981 56.329 -0.016 0.000 1.752 6 c CB -0.798 41.718 42.510 0.010 0.000 1.959 6 c HN 0.657 nan 8.230 nan 0.000 0.500 7 E N 0.613 120.813 120.200 0.001 0.000 2.058 7 E HA -0.256 4.097 4.350 0.005 0.000 0.194 7 E C 2.034 178.714 176.600 0.134 0.000 0.997 7 E CA 1.228 57.681 56.400 0.089 0.000 0.801 7 E CB -0.178 29.593 29.700 0.119 0.000 0.746 7 E HN 0.507 nan 8.360 nan 0.000 0.450 8 L N 0.732 121.948 121.223 -0.012 0.000 2.056 8 L HA -0.039 4.304 4.340 0.005 0.000 0.207 8 L C 2.255 178.985 176.870 -0.234 0.000 1.078 8 L CA 2.013 56.656 54.840 -0.328 0.000 0.749 8 L CB -0.714 40.974 42.059 -0.619 0.000 0.901 8 L HN 0.172 nan 8.230 nan 0.000 0.433 9 A N -0.272 122.462 122.820 -0.144 0.000 1.892 9 A HA -0.212 4.111 4.320 0.005 0.000 0.218 9 A C 2.470 180.031 177.584 -0.038 0.000 1.188 9 A CA 2.203 54.203 52.037 -0.061 0.000 0.631 9 A CB -1.287 17.710 19.000 -0.004 0.000 0.822 9 A HN 0.572 nan 8.150 nan 0.000 0.447 10 A N -0.361 122.449 122.820 -0.017 0.000 1.902 10 A HA 0.154 4.477 4.320 0.005 0.000 0.217 10 A C 2.525 180.114 177.584 0.008 0.000 1.181 10 A CA 2.226 54.264 52.037 0.003 0.000 0.623 10 A CB -1.052 17.961 19.000 0.021 0.000 0.818 10 A HN 1.128 nan 8.150 nan 0.000 0.443 11 A N -0.681 122.152 122.820 0.021 0.000 1.902 11 A HA -0.113 4.210 4.320 0.005 0.000 0.217 11 A C 2.266 179.891 177.584 0.068 0.000 1.181 11 A CA 1.823 53.905 52.037 0.075 0.000 0.623 11 A CB -0.524 18.505 19.000 0.047 0.000 0.818 11 A HN 0.531 nan 8.150 nan 0.000 0.443 12 M N -0.924 118.625 119.600 -0.086 0.000 2.117 12 M HA -0.146 4.337 4.480 0.005 0.000 0.262 12 M C 2.286 178.528 176.300 -0.097 0.000 1.065 12 M CA 2.022 57.237 55.300 -0.141 0.000 1.114 12 M CB -0.265 32.216 32.600 -0.198 0.000 1.361 12 M HN 0.487 nan 8.290 nan 0.000 0.408 13 K N 0.494 120.859 120.400 -0.058 0.000 2.026 13 K HA -0.209 4.114 4.320 0.005 0.000 0.208 13 K C 2.112 178.678 176.600 -0.057 0.000 1.048 13 K CA 1.504 57.765 56.287 -0.044 0.000 0.929 13 K CB -0.121 32.368 32.500 -0.018 0.000 0.713 13 K HN 0.146 nan 8.250 nan 0.000 0.439 14 R N -0.271 120.190 120.500 -0.065 0.000 2.105 14 R HA -0.154 4.189 4.340 0.005 0.000 0.239 14 R C 1.089 177.232 176.300 -0.262 0.000 1.135 14 R CA 1.928 57.933 56.100 -0.158 0.000 0.967 14 R CB -0.172 30.012 30.300 -0.194 0.000 0.861 14 R HN 0.400 nan 8.270 nan 0.000 0.442 15 H N -1.542 117.460 119.070 -0.113 0.000 2.536 15 H HA 0.242 4.801 4.556 0.004 0.000 0.276 15 H C 0.717 175.941 175.328 -0.173 0.000 1.019 15 H CA 0.625 56.589 56.048 -0.140 0.000 1.159 15 H CB 0.856 30.515 29.762 -0.172 0.000 1.373 15 H HN 0.534 nan 8.280 nan 0.000 0.584 16 G N 0.577 109.334 108.800 -0.073 0.000 2.160 16 G HA2 -0.289 3.674 3.960 0.005 0.000 0.244 16 G HA3 -0.289 3.674 3.960 0.005 0.000 0.244 16 G C 0.899 175.734 174.900 -0.108 0.000 1.022 16 G CA 0.418 45.481 45.100 -0.061 0.000 0.741 16 G HN 0.478 nan 8.290 nan 0.000 0.508 17 L N 0.543 121.621 121.223 -0.243 0.000 2.270 17 L HA 0.112 4.455 4.340 0.005 0.000 0.210 17 L C 1.386 178.110 176.870 -0.243 0.000 1.104 17 L CA 0.751 55.294 54.840 -0.495 0.000 0.804 17 L CB -0.197 41.330 42.059 -0.886 0.000 0.937 17 L HN 0.563 nan 8.230 nan 0.000 0.450 18 D N -0.021 120.341 120.400 -0.063 0.000 2.412 18 D HA -0.150 4.493 4.640 0.005 0.000 0.257 18 D C 0.281 176.672 176.300 0.151 0.000 1.217 18 D CA 0.220 54.272 54.000 0.088 0.000 0.897 18 D CB 0.612 41.447 40.800 0.059 0.000 1.132 18 D HN 0.027 nan 8.370 nan 0.000 0.493 19 N N 0.809 119.659 118.700 0.251 0.000 2.753 19 N HA -0.268 4.475 4.740 0.005 0.000 0.251 19 N C -1.000 174.651 175.510 0.235 0.000 1.097 19 N CA 0.349 53.531 53.050 0.220 0.000 0.786 19 N CB -2.050 36.503 38.487 0.110 0.000 1.137 19 N HN 0.654 nan 8.380 nan 0.000 0.566 20 Y N 1.242 121.668 120.300 0.210 0.000 2.632 20 Y HA 0.184 4.739 4.550 0.009 0.000 0.329 20 Y C 1.454 177.555 175.900 0.335 0.000 1.174 20 Y CA 0.783 58.988 58.100 0.175 0.000 1.469 20 Y CB 0.323 38.786 38.460 0.005 0.000 1.242 20 Y HN 0.235 nan 8.280 nan 0.000 0.540 21 R N 3.876 124.229 120.500 -0.244 0.000 3.758 21 R HA -0.221 4.123 4.340 0.005 0.000 0.299 21 R C 0.801 177.124 176.300 0.039 0.000 1.182 21 R CA 1.235 57.319 56.100 -0.026 0.000 0.809 21 R CB -1.648 28.812 30.300 0.267 0.000 1.249 21 R HN 1.484 nan 8.270 nan 0.000 0.497 22 G N -2.787 106.003 108.800 -0.016 0.000 2.159 22 G HA2 -0.368 3.595 3.960 0.005 0.000 0.256 22 G HA3 -0.368 3.595 3.960 0.005 0.000 0.256 22 G C -0.265 174.510 174.900 -0.207 0.000 0.977 22 G CA 0.347 45.365 45.100 -0.137 0.000 0.652 22 G HN 0.375 nan 8.290 nan 0.000 0.531 23 Y N 2.392 122.765 120.300 0.122 0.000 2.404 23 Y HA 0.515 5.069 4.550 0.006 0.000 0.344 23 Y C 1.273 177.295 175.900 0.203 0.000 0.970 23 Y CA -0.263 57.874 58.100 0.063 0.000 1.180 23 Y CB 1.075 39.404 38.460 -0.218 0.000 1.138 23 Y HN 0.379 nan 8.280 nan 0.000 0.510 24 S N 2.527 118.368 115.700 0.235 0.000 2.566 24 S HA -0.056 4.417 4.470 0.005 0.000 0.280 24 S C 1.235 176.028 174.600 0.322 0.000 1.343 24 S CA -0.745 57.595 58.200 0.234 0.000 1.036 24 S CB 0.723 64.019 63.200 0.160 0.000 0.866 24 S HN 0.771 nan 8.310 nan 0.000 0.526 25 L N 3.207 124.608 121.223 0.296 0.000 2.051 25 L HA -0.016 4.327 4.340 0.005 0.000 0.214 25 L C 2.431 179.458 176.870 0.262 0.000 1.076 25 L CA 2.534 57.552 54.840 0.298 0.000 0.758 25 L CB -1.567 40.593 42.059 0.169 0.000 0.890 25 L HN 1.016 nan 8.230 nan 0.000 0.433 26 G N -1.069 107.866 108.800 0.226 0.000 2.450 26 G HA2 -0.309 3.654 3.960 0.005 0.000 0.220 26 G HA3 -0.309 3.654 3.960 0.005 0.000 0.220 26 G C 1.500 176.517 174.900 0.195 0.000 1.130 26 G CA 0.809 46.061 45.100 0.253 0.000 0.760 26 G HN 0.495 nan 8.290 nan 0.000 0.557 27 N N 0.186 118.976 118.700 0.151 0.000 2.120 27 N HA -0.117 4.627 4.740 0.005 0.000 0.188 27 N C 1.999 177.395 175.510 -0.189 0.000 1.024 27 N CA 1.248 54.335 53.050 0.061 0.000 0.852 27 N CB -0.284 38.205 38.487 0.004 0.000 1.003 27 N HN 0.588 nan 8.380 nan 0.000 0.424 28 W N 1.167 122.407 121.300 -0.100 0.000 2.381 28 W HA -0.038 4.627 4.660 0.008 0.000 0.301 28 W C 2.373 178.749 176.519 -0.239 0.000 1.205 28 W CA 0.102 57.294 57.345 -0.255 0.000 1.285 28 W CB -0.701 28.621 29.460 -0.229 0.000 1.133 28 W HN -0.191 nan 8.180 nan 0.000 0.521 29 V N -0.434 119.509 119.914 0.048 0.000 2.358 29 V HA -0.334 3.789 4.120 0.005 0.000 0.246 29 V C 2.193 178.080 176.094 -0.345 0.000 1.047 29 V CA 1.707 63.982 62.300 -0.041 0.000 1.035 29 V CB -1.246 30.613 31.823 0.060 0.000 0.658 29 V HN 0.424 nan 8.190 nan 0.000 0.452 30 c N 0.437 118.681 118.600 -0.594 0.000 2.413 30 c HA -0.148 4.425 4.570 0.005 0.000 0.276 30 c C 3.114 176.871 174.090 -0.555 0.000 1.236 30 c CA 1.000 56.700 56.329 -1.049 0.000 1.735 30 c CB -1.227 40.955 42.510 -0.547 0.000 2.031 30 c HN 0.590 nan 8.230 nan 0.000 0.474 31 A N 0.443 123.119 122.820 -0.239 0.000 1.883 31 A HA 0.024 4.348 4.320 0.005 0.000 0.217 31 A C 2.500 179.951 177.584 -0.223 0.000 1.186 31 A CA 2.559 54.494 52.037 -0.170 0.000 0.624 31 A CB -1.319 17.444 19.000 -0.396 0.000 0.822 31 A HN 0.896 nan 8.150 nan 0.000 0.444 32 A N -0.201 122.486 122.820 -0.223 0.000 1.902 32 A HA -0.182 4.142 4.320 0.005 0.000 0.217 32 A C 2.060 179.454 177.584 -0.317 0.000 1.181 32 A CA 2.500 54.458 52.037 -0.132 0.000 0.623 32 A CB -0.462 18.558 19.000 0.033 0.000 0.818 32 A HN 0.510 nan 8.150 nan 0.000 0.443 33 K N -0.581 119.407 120.400 -0.686 0.000 2.020 33 K HA -0.147 4.176 4.320 0.005 0.000 0.212 33 K C 1.293 177.386 176.600 -0.844 0.000 1.050 33 K CA 2.084 57.574 56.287 -1.327 0.000 0.929 33 K CB -0.623 30.782 32.500 -1.826 0.000 0.714 33 K HN 0.375 nan 8.250 nan 0.000 0.443 34 F N 1.046 120.787 119.950 -0.348 0.000 2.512 34 F HA 0.138 4.669 4.527 0.006 0.000 0.296 34 F C 2.085 177.822 175.800 -0.106 0.000 1.110 34 F CA 0.479 58.367 58.000 -0.187 0.000 1.446 34 F CB -0.140 38.781 39.000 -0.132 0.000 1.092 34 F HN 0.073 nan 8.300 nan 0.000 0.554 35 E N -0.081 120.142 120.200 0.040 0.000 2.046 35 E HA -0.087 4.266 4.350 0.005 0.000 0.190 35 E C 2.001 178.618 176.600 0.029 0.000 0.982 35 E CA 1.758 58.200 56.400 0.070 0.000 0.800 35 E CB -0.364 29.393 29.700 0.096 0.000 0.756 35 E HN 0.402 nan 8.360 nan 0.000 0.449 36 S N -0.855 114.823 115.700 -0.035 0.000 2.787 36 S HA 0.093 4.567 4.470 0.005 0.000 0.255 36 S C 0.482 175.045 174.600 -0.062 0.000 1.051 36 S CA 0.186 58.377 58.200 -0.015 0.000 1.124 36 S CB 0.216 63.436 63.200 0.034 0.000 1.104 36 S HN 0.070 nan 8.310 nan 0.000 0.623 37 N N 1.223 119.796 118.700 -0.212 0.000 2.721 37 N HA -0.229 4.514 4.740 0.005 0.000 0.249 37 N C -0.440 174.946 175.510 -0.205 0.000 1.072 37 N CA 0.943 53.790 53.050 -0.338 0.000 0.710 37 N CB -2.304 36.099 38.487 -0.141 0.000 0.993 37 N HN 0.590 nan 8.380 nan 0.000 0.547 38 F N -3.975 115.961 119.950 -0.022 0.000 2.884 38 F HA -0.259 4.270 4.527 0.003 0.000 0.294 38 F C 0.786 176.658 175.800 0.119 0.000 0.723 38 F CA 0.618 58.638 58.000 0.033 0.000 1.294 38 F CB -2.092 36.954 39.000 0.076 0.000 1.551 38 F HN 0.392 nan 8.300 nan 0.000 0.363 39 N N 1.059 119.889 118.700 0.217 0.000 2.439 39 N HA 0.256 4.999 4.740 0.005 0.000 0.249 39 N C 1.252 176.858 175.510 0.161 0.000 1.003 39 N CA 0.713 53.869 53.050 0.176 0.000 0.942 39 N CB 1.234 39.785 38.487 0.105 0.000 1.115 39 N HN 0.244 nan 8.380 nan 0.000 0.505 40 T N 0.841 115.511 114.554 0.194 0.000 2.929 40 T HA -0.142 4.211 4.350 0.005 0.000 0.271 40 T C 1.022 175.795 174.700 0.122 0.000 1.085 40 T CA 1.241 63.439 62.100 0.163 0.000 1.125 40 T CB -0.046 68.936 68.868 0.191 0.000 0.874 40 T HN 0.574 nan 8.240 nan 0.000 0.494 41 Q N 0.797 120.661 119.800 0.106 0.000 2.360 41 Q HA 0.451 4.794 4.340 0.005 0.000 0.202 41 Q C 0.875 176.923 176.000 0.080 0.000 0.915 41 Q CA -0.120 55.737 55.803 0.091 0.000 0.943 41 Q CB 0.114 28.895 28.738 0.072 0.000 1.064 41 Q HN 0.699 nan 8.270 nan 0.000 0.511 42 A N 2.031 124.895 122.820 0.074 0.000 2.548 42 A HA 0.201 4.524 4.320 0.005 0.000 0.247 42 A C 0.425 178.018 177.584 0.015 0.000 1.067 42 A CA 0.425 52.488 52.037 0.044 0.000 0.757 42 A CB -0.016 19.011 19.000 0.044 0.000 0.996 42 A HN 0.235 nan 8.150 nan 0.000 0.504 43 T N 0.674 115.206 114.554 -0.037 0.000 2.893 43 T HA 0.701 5.054 4.350 0.005 0.000 0.293 43 T C -0.933 173.686 174.700 -0.136 0.000 1.027 43 T CA -1.067 60.939 62.100 -0.157 0.000 0.988 43 T CB 1.533 70.289 68.868 -0.187 0.000 1.043 43 T HN 0.564 nan 8.240 nan 0.000 0.461 44 N N 1.268 119.856 118.700 -0.186 0.000 2.478 44 N HA 0.330 5.073 4.740 0.005 0.000 0.291 44 N C -1.213 174.221 175.510 -0.126 0.000 1.090 44 N CA -0.728 52.255 53.050 -0.112 0.000 0.911 44 N CB 2.875 41.329 38.487 -0.055 0.000 1.546 44 N HN 0.607 nan 8.380 nan 0.000 0.500 45 R N 1.520 121.966 120.500 -0.091 0.000 2.438 45 R HA 0.255 4.598 4.340 0.005 0.000 0.287 45 R C -0.241 176.034 176.300 -0.042 0.000 1.077 45 R CA -0.115 55.943 56.100 -0.070 0.000 1.034 45 R CB 0.203 30.474 30.300 -0.048 0.000 0.993 45 R HN 0.438 nan 8.270 nan 0.000 0.459 46 N N 1.112 119.793 118.700 -0.033 0.000 2.495 46 N HA 0.064 4.807 4.740 0.005 0.000 0.280 46 N C 0.559 176.059 175.510 -0.016 0.000 1.168 46 N CA 0.129 53.169 53.050 -0.016 0.000 0.978 46 N CB 1.495 39.977 38.487 -0.008 0.000 1.191 46 N HN 0.745 nan 8.380 nan 0.000 0.497 47 T N -2.578 111.969 114.554 -0.010 0.000 2.881 47 T HA -0.192 4.161 4.350 0.005 0.000 0.270 47 T C 0.911 175.602 174.700 -0.016 0.000 1.068 47 T CA 1.187 63.280 62.100 -0.011 0.000 1.131 47 T CB -0.203 68.661 68.868 -0.006 0.000 0.871 47 T HN 0.604 nan 8.240 nan 0.000 0.479 48 D N 1.127 121.516 120.400 -0.019 0.000 2.349 48 D HA 0.189 4.833 4.640 0.005 0.000 0.224 48 D C 1.691 177.969 176.300 -0.038 0.000 1.029 48 D CA 0.714 54.696 54.000 -0.030 0.000 0.879 48 D CB -0.725 40.052 40.800 -0.038 0.000 0.906 48 D HN 0.629 nan 8.370 nan 0.000 0.528 49 G N 0.038 108.819 108.800 -0.030 0.000 2.194 49 G HA2 -0.277 3.686 3.960 0.005 0.000 0.236 49 G HA3 -0.277 3.686 3.960 0.005 0.000 0.236 49 G C 0.465 175.350 174.900 -0.025 0.000 0.987 49 G CA 0.394 45.478 45.100 -0.028 0.000 0.635 49 G HN 0.811 nan 8.290 nan 0.000 0.520 50 S N -0.328 115.352 115.700 -0.032 0.000 2.634 50 S HA 0.726 5.199 4.470 0.005 0.000 0.261 50 S C 0.037 174.634 174.600 -0.005 0.000 1.271 50 S CA 0.809 59.000 58.200 -0.015 0.000 0.985 50 S CB 1.882 65.060 63.200 -0.036 0.000 0.968 50 S HN 0.775 nan 8.310 nan 0.000 0.568 51 T N 1.147 115.716 114.554 0.026 0.000 2.912 51 T HA 0.485 4.839 4.350 0.005 0.000 0.299 51 T C -1.718 172.898 174.700 -0.139 0.000 1.052 51 T CA -0.692 61.335 62.100 -0.121 0.000 0.996 51 T CB 1.516 70.233 68.868 -0.252 0.000 1.070 51 T HN 0.616 nan 8.240 nan 0.000 0.465 52 D N 1.347 121.607 120.400 -0.234 0.000 2.168 52 D HA 0.468 5.111 4.640 0.005 0.000 0.246 52 D C -1.014 175.123 176.300 -0.272 0.000 1.050 52 D CA -0.003 53.945 54.000 -0.088 0.000 0.857 52 D CB 0.912 41.714 40.800 0.004 0.000 1.169 52 D HN 0.405 nan 8.370 nan 0.000 0.453 53 Y N 0.551 120.904 120.300 0.088 0.000 2.361 53 Y HA 0.538 5.094 4.550 0.009 0.000 0.337 53 Y C 1.054 177.003 175.900 0.081 0.000 0.965 53 Y CA -0.405 57.740 58.100 0.076 0.000 1.091 53 Y CB 2.091 40.593 38.460 0.069 0.000 1.182 53 Y HN 0.635 nan 8.280 nan 0.000 0.450 54 G N 1.807 110.726 108.800 0.198 0.000 2.627 54 G HA2 -0.282 3.681 3.960 0.005 0.000 0.214 54 G HA3 -0.282 3.681 3.960 0.005 0.000 0.214 54 G C 0.454 175.423 174.900 0.115 0.000 1.331 54 G CA -0.168 45.023 45.100 0.152 0.000 0.891 54 G HN 0.771 nan 8.290 nan 0.000 0.539 55 I N -0.177 120.446 120.570 0.087 0.000 2.335 55 I HA -0.000 4.173 4.170 0.005 0.000 0.251 55 I C 2.037 178.183 176.117 0.049 0.000 1.129 55 I CA 1.900 63.235 61.300 0.057 0.000 1.402 55 I CB -0.108 37.888 38.000 -0.008 0.000 1.069 55 I HN 0.387 nan 8.210 nan 0.000 0.424 56 L N 0.280 121.557 121.223 0.090 0.000 2.857 56 L HA 0.221 4.565 4.340 0.005 0.000 0.249 56 L C 0.037 177.118 176.870 0.352 0.000 1.172 56 L CA -0.186 54.754 54.840 0.166 0.000 0.980 56 L CB 0.139 42.288 42.059 0.150 0.000 1.299 56 L HN 0.149 nan 8.230 nan 0.000 0.535 57 Q N 1.079 121.019 119.800 0.233 0.000 2.443 57 Q HA -0.182 4.162 4.340 0.005 0.000 0.337 57 Q C -0.183 175.956 176.000 0.231 0.000 1.401 57 Q CA 0.959 56.888 55.803 0.210 0.000 0.943 57 Q CB -1.651 27.197 28.738 0.183 0.000 1.177 57 Q HN 0.501 nan 8.270 nan 0.000 0.394 58 I N 1.127 121.845 120.570 0.246 0.000 2.496 58 I HA 0.048 4.221 4.170 0.005 0.000 0.285 58 I C 1.124 177.427 176.117 0.310 0.000 1.080 58 I CA -0.158 61.272 61.300 0.217 0.000 1.404 58 I CB 0.529 38.637 38.000 0.180 0.000 1.403 58 I HN 0.087 nan 8.210 nan 0.000 0.539 59 N N 3.870 122.780 118.700 0.350 0.000 2.444 59 N HA 0.041 4.784 4.740 0.005 0.000 0.271 59 N C 0.972 176.682 175.510 0.333 0.000 1.069 59 N CA -0.100 53.147 53.050 0.328 0.000 0.965 59 N CB 1.363 40.026 38.487 0.293 0.000 1.092 59 N HN 0.640 nan 8.380 nan 0.000 0.476 60 S N 3.247 119.106 115.700 0.265 0.000 2.474 60 S HA -0.132 4.341 4.470 0.005 0.000 0.235 60 S C 1.742 176.327 174.600 -0.025 0.000 0.997 60 S CA 0.436 58.733 58.200 0.161 0.000 0.949 60 S CB -0.013 63.322 63.200 0.224 0.000 0.766 60 S HN 0.591 nan 8.310 nan 0.000 0.517 61 R N 0.428 120.863 120.500 -0.109 0.000 2.127 61 R HA -0.013 4.330 4.340 0.005 0.000 0.238 61 R C 1.086 176.937 176.300 -0.748 0.000 1.134 61 R CA 1.870 57.705 56.100 -0.441 0.000 0.975 61 R CB -0.549 29.462 30.300 -0.482 0.000 0.865 61 R HN 0.710 nan 8.270 nan 0.000 0.447 62 W N -3.832 117.272 121.300 -0.327 0.000 3.231 62 W HA 0.232 4.894 4.660 0.003 0.000 0.234 62 W C 1.182 177.280 176.519 -0.703 0.000 1.099 62 W CA -0.617 56.286 57.345 -0.736 0.000 1.467 62 W CB -0.104 28.517 29.460 -1.399 0.000 0.800 62 W HN -0.025 nan 8.180 nan 0.000 0.739 63 W N -0.078 121.335 121.300 0.188 0.000 2.842 63 W HA 0.279 4.940 4.660 0.002 0.000 0.267 63 W C 0.700 177.249 176.519 0.050 0.000 1.219 63 W CA -0.035 57.378 57.345 0.113 0.000 1.458 63 W CB -0.017 29.498 29.460 0.091 0.000 1.006 63 W HN -0.306 nan 8.180 nan 0.000 0.603 64 c N -0.668 118.045 118.600 0.190 0.000 3.090 64 c HA 0.659 5.233 4.570 0.005 0.000 0.305 64 c C -0.619 173.465 174.090 -0.011 0.000 1.292 64 c CA -1.366 55.002 56.329 0.065 0.000 1.482 64 c CB 0.963 43.478 42.510 0.008 0.000 1.897 64 c HN 0.154 nan 8.230 nan 0.000 0.469 65 N N 0.918 119.589 118.700 -0.049 0.000 2.422 65 N HA 0.462 5.205 4.740 0.005 0.000 0.266 65 N C 0.199 175.648 175.510 -0.103 0.000 1.007 65 N CA -0.018 52.995 53.050 -0.061 0.000 0.941 65 N CB 1.002 39.462 38.487 -0.044 0.000 1.115 65 N HN 0.858 nan 8.380 nan 0.000 0.492 66 D N 2.121 122.476 120.400 -0.075 0.000 2.469 66 D HA 0.189 4.832 4.640 0.005 0.000 0.213 66 D C 1.082 177.374 176.300 -0.013 0.000 1.135 66 D CA 0.224 54.188 54.000 -0.060 0.000 0.834 66 D CB -0.319 40.485 40.800 0.006 0.000 1.009 66 D HN 0.675 nan 8.370 nan 0.000 0.507 67 G N 1.994 110.782 108.800 -0.020 0.000 2.189 67 G HA2 -0.381 3.582 3.960 0.005 0.000 0.267 67 G HA3 -0.381 3.582 3.960 0.005 0.000 0.267 67 G C 0.830 175.725 174.900 -0.008 0.000 0.975 67 G CA 0.537 45.628 45.100 -0.016 0.000 0.644 67 G HN 0.677 nan 8.290 nan 0.000 0.537 68 R N -1.129 119.372 120.500 0.001 0.000 2.592 68 R HA 0.417 4.760 4.340 0.005 0.000 0.439 68 R C -0.353 175.942 176.300 -0.007 0.000 0.995 68 R CA 0.259 56.361 56.100 0.002 0.000 1.141 68 R CB -0.036 30.276 30.300 0.020 0.000 1.495 68 R HN 0.148 nan 8.270 nan 0.000 0.579 69 T N 2.597 117.136 114.554 -0.026 0.000 3.250 69 T HA 0.338 4.692 4.350 0.005 0.000 0.391 69 T C -2.654 171.995 174.700 -0.086 0.000 1.502 69 T CA -1.540 60.527 62.100 -0.054 0.000 1.320 69 T CB 1.469 70.301 68.868 -0.059 0.000 1.102 69 T HN 0.023 nan 8.240 nan 0.000 0.610 70 P HA 0.230 nan 4.420 nan 0.000 0.262 70 P C 1.181 178.411 177.300 -0.115 0.000 1.182 70 P CA 1.019 64.071 63.100 -0.080 0.000 0.761 70 P CB 0.292 31.955 31.700 -0.062 0.000 0.795 71 G N 1.880 110.611 108.800 -0.115 0.000 2.179 71 G HA2 -0.253 3.710 3.960 0.005 0.000 0.260 71 G HA3 -0.253 3.710 3.960 0.005 0.000 0.260 71 G C 0.441 175.211 174.900 -0.216 0.000 0.977 71 G CA 0.338 45.353 45.100 -0.141 0.000 0.641 71 G HN 0.812 nan 8.290 nan 0.000 0.533 72 S N -0.127 115.433 115.700 -0.233 0.000 2.624 72 S HA 0.813 5.286 4.470 0.005 0.000 0.263 72 S C 0.593 175.049 174.600 -0.241 0.000 1.287 72 S CA -0.449 57.551 58.200 -0.333 0.000 0.990 72 S CB 1.783 64.815 63.200 -0.281 0.000 0.950 72 S HN 0.476 nan 8.310 nan 0.000 0.561 73 R N 0.693 121.037 120.500 -0.260 0.000 2.797 73 R HA 0.477 4.821 4.340 0.005 0.000 0.251 73 R C -0.668 175.583 176.300 -0.082 0.000 1.107 73 R CA -0.811 55.220 56.100 -0.115 0.000 1.084 73 R CB 0.189 30.480 30.300 -0.015 0.000 1.205 73 R HN 0.809 nan 8.270 nan 0.000 0.515 74 N N 1.196 119.879 118.700 -0.029 0.000 2.765 74 N HA 0.164 4.907 4.740 0.005 0.000 0.277 74 N C 0.174 175.718 175.510 0.056 0.000 1.750 74 N CA -0.020 53.038 53.050 0.014 0.000 0.827 74 N CB 0.060 38.549 38.487 0.003 0.000 1.200 74 N HN 0.510 nan 8.380 nan 0.000 0.494 75 L N -0.629 120.641 121.223 0.078 0.000 2.376 75 L HA 0.023 4.366 4.340 0.005 0.000 0.219 75 L C 1.324 178.335 176.870 0.235 0.000 1.133 75 L CA 0.668 55.589 54.840 0.134 0.000 0.816 75 L CB -0.053 42.038 42.059 0.052 0.000 0.933 75 L HN 0.442 nan 8.230 nan 0.000 0.449 76 c N -0.009 118.753 118.600 0.268 0.000 2.626 76 c HA 0.118 4.691 4.570 0.005 0.000 0.266 76 c C 0.951 175.102 174.090 0.101 0.000 1.317 76 c CA -0.409 56.033 56.329 0.188 0.000 1.716 76 c CB -1.782 40.840 42.510 0.187 0.000 1.819 76 c HN 0.667 nan 8.230 nan 0.000 0.578 77 N N 1.023 119.773 118.700 0.084 0.000 2.714 77 N HA -0.183 4.561 4.740 0.005 0.000 0.253 77 N C -0.659 174.868 175.510 0.028 0.000 1.024 77 N CA 0.877 53.955 53.050 0.045 0.000 0.726 77 N CB -1.354 37.157 38.487 0.040 0.000 0.908 77 N HN 0.787 nan 8.380 nan 0.000 0.542 78 I N -4.968 115.615 120.570 0.023 0.000 2.827 78 I HA 0.663 4.836 4.170 0.005 0.000 0.298 78 I C -2.729 173.371 176.117 -0.028 0.000 1.235 78 I CA -2.623 58.676 61.300 -0.001 0.000 1.021 78 I CB 2.574 40.575 38.000 0.002 0.000 1.259 78 I HN -0.304 nan 8.210 nan 0.000 0.427 79 P HA 0.106 nan 4.420 nan 0.000 0.268 79 P C 0.571 177.780 177.300 -0.152 0.000 1.204 79 P CA -0.109 62.937 63.100 -0.089 0.000 0.768 79 P CB 1.055 32.713 31.700 -0.069 0.000 0.842 80 c N 1.906 120.334 118.600 -0.285 0.000 2.411 80 c HA -0.143 4.430 4.570 0.005 0.000 0.279 80 c C 2.970 176.791 174.090 -0.449 0.000 1.288 80 c CA 1.785 57.778 56.329 -0.559 0.000 1.764 80 c CB -1.872 39.847 42.510 -1.319 0.000 1.974 80 c HN 0.717 nan 8.230 nan 0.000 0.498 81 S N 2.051 117.586 115.700 -0.274 0.000 2.400 81 S HA -0.156 4.317 4.470 0.005 0.000 0.232 81 S C 1.936 176.509 174.600 -0.044 0.000 1.025 81 S CA 1.430 59.570 58.200 -0.100 0.000 0.993 81 S CB -0.565 62.606 63.200 -0.050 0.000 0.808 81 S HN 0.661 nan 8.310 nan 0.000 0.478 82 A N 1.520 124.305 122.820 -0.057 0.000 2.070 82 A HA 0.206 4.530 4.320 0.005 0.000 0.220 82 A C 2.086 179.664 177.584 -0.010 0.000 1.159 82 A CA 1.054 53.075 52.037 -0.027 0.000 0.656 82 A CB -0.737 18.245 19.000 -0.029 0.000 0.800 82 A HN 0.594 nan 8.150 nan 0.000 0.453 83 L N -0.831 120.386 121.223 -0.009 0.000 2.599 83 L HA 0.119 4.462 4.340 0.005 0.000 0.230 83 L C 1.257 178.175 176.870 0.081 0.000 1.141 83 L CA 0.125 54.987 54.840 0.037 0.000 0.877 83 L CB -0.054 42.048 42.059 0.070 0.000 1.009 83 L HN 0.348 nan 8.230 nan 0.000 0.447 84 L N -1.240 120.029 121.223 0.077 0.000 2.693 84 L HA 0.165 4.508 4.340 0.005 0.000 0.235 84 L C 1.176 178.091 176.870 0.076 0.000 1.127 84 L CA -0.228 54.672 54.840 0.100 0.000 0.914 84 L CB 0.140 42.272 42.059 0.121 0.000 1.193 84 L HN 0.208 nan 8.230 nan 0.000 0.502 85 S N -0.624 115.108 115.700 0.054 0.000 2.584 85 S HA 0.018 4.491 4.470 0.005 0.000 0.270 85 S C 1.449 176.092 174.600 0.071 0.000 1.346 85 S CA -0.028 58.200 58.200 0.047 0.000 1.018 85 S CB 1.342 64.558 63.200 0.026 0.000 0.899 85 S HN 0.323 nan 8.310 nan 0.000 0.542 86 S N -0.223 115.515 115.700 0.063 0.000 2.423 86 S HA -0.104 4.369 4.470 0.005 0.000 0.231 86 S C 0.511 175.188 174.600 0.129 0.000 1.014 86 S CA 0.753 59.000 58.200 0.078 0.000 0.965 86 S CB -0.567 62.641 63.200 0.013 0.000 0.785 86 S HN 0.855 nan 8.310 nan 0.000 0.495 87 D N 1.804 122.252 120.400 0.080 0.000 2.277 87 D HA 0.166 4.810 4.640 0.005 0.000 0.249 87 D C 1.038 177.333 176.300 -0.009 0.000 1.134 87 D CA -0.466 53.574 54.000 0.066 0.000 0.863 87 D CB 1.050 41.877 40.800 0.045 0.000 1.143 87 D HN 0.479 nan 8.370 nan 0.000 0.458 88 I N 1.041 121.546 120.570 -0.107 0.000 3.735 88 I HA -0.007 4.167 4.170 0.005 0.000 0.310 88 I C 1.269 177.152 176.117 -0.390 0.000 1.270 88 I CA -0.246 60.906 61.300 -0.247 0.000 1.207 88 I CB -0.086 37.709 38.000 -0.342 0.000 1.013 88 I HN 0.104 nan 8.210 nan 0.000 0.452 89 T N 1.945 116.267 114.554 -0.388 0.000 2.635 89 T HA -0.242 4.111 4.350 0.005 0.000 0.267 89 T C 2.166 176.759 174.700 -0.178 0.000 1.040 89 T CA 2.230 64.148 62.100 -0.302 0.000 1.156 89 T CB -0.321 68.507 68.868 -0.066 0.000 0.863 89 T HN 0.650 nan 8.240 nan 0.000 0.430 90 A N 1.198 123.950 122.820 -0.113 0.000 1.877 90 A HA -0.115 4.208 4.320 0.005 0.000 0.216 90 A C 2.650 180.183 177.584 -0.086 0.000 1.186 90 A CA 2.117 54.110 52.037 -0.074 0.000 0.620 90 A CB -0.981 17.995 19.000 -0.040 0.000 0.822 90 A HN 0.445 nan 8.150 nan 0.000 0.443 91 S N -0.554 115.087 115.700 -0.099 0.000 2.368 91 S HA -0.135 4.338 4.470 0.005 0.000 0.225 91 S C 1.919 176.426 174.600 -0.155 0.000 1.030 91 S CA 1.462 59.609 58.200 -0.088 0.000 0.999 91 S CB -0.475 62.681 63.200 -0.074 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.917 122.683 119.914 -0.247 0.000 2.261 92 V HA -0.178 3.946 4.120 0.005 0.000 0.246 92 V C 2.163 178.070 176.094 -0.311 0.000 1.047 92 V CA 1.628 63.726 62.300 -0.337 0.000 1.015 92 V CB -0.830 30.766 31.823 -0.377 0.000 0.642 92 V HN 0.413 nan 8.190 nan 0.000 0.446 93 N N -0.478 118.091 118.700 -0.218 0.000 2.104 93 N HA -0.206 4.537 4.740 0.005 0.000 0.190 93 N C 1.864 177.283 175.510 -0.151 0.000 1.024 93 N CA 1.876 54.822 53.050 -0.173 0.000 0.853 93 N CB -0.938 37.492 38.487 -0.096 0.000 1.008 93 N HN 0.563 nan 8.380 nan 0.000 0.424 94 c N 0.881 119.412 118.600 -0.116 0.000 2.446 94 c HA 0.144 4.717 4.570 0.005 0.000 0.277 94 c C 2.785 176.774 174.090 -0.169 0.000 1.275 94 c CA 0.927 57.199 56.329 -0.096 0.000 1.727 94 c CB -1.245 41.245 42.510 -0.034 0.000 2.010 94 c HN 0.479 nan 8.230 nan 0.000 0.486 95 A N 0.357 123.103 122.820 -0.123 0.000 1.940 95 A HA -0.214 4.109 4.320 0.005 0.000 0.219 95 A C 2.177 179.726 177.584 -0.058 0.000 1.176 95 A CA 1.941 53.990 52.037 0.019 0.000 0.631 95 A CB -0.605 18.397 19.000 0.004 0.000 0.814 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.204 120.008 120.400 -0.312 0.000 2.063 96 K HA -0.167 4.156 4.320 0.005 0.000 0.208 96 K C 2.064 178.631 176.600 -0.056 0.000 1.048 96 K CA 1.754 57.790 56.287 -0.419 0.000 0.928 96 K CB -0.170 31.875 32.500 -0.759 0.000 0.713 96 K HN 0.472 nan 8.250 nan 0.000 0.442 97 K N 0.619 120.959 120.400 -0.100 0.000 2.057 97 K HA -0.073 4.250 4.320 0.005 0.000 0.206 97 K C 2.123 178.609 176.600 -0.189 0.000 1.050 97 K CA 1.204 57.458 56.287 -0.055 0.000 0.935 97 K CB -0.129 32.365 32.500 -0.009 0.000 0.715 97 K HN 0.094 nan 8.250 nan 0.000 0.439 98 I N 0.492 120.764 120.570 -0.498 0.000 2.179 98 I HA -0.243 3.930 4.170 0.005 0.000 0.242 98 I C 2.309 178.259 176.117 -0.278 0.000 1.088 98 I CA 0.927 61.735 61.300 -0.821 0.000 1.357 98 I CB -0.238 37.070 38.000 -1.154 0.000 1.051 98 I HN -0.025 nan 8.210 nan 0.000 0.409 99 V N -0.141 119.799 119.914 0.044 0.000 2.970 99 V HA -0.147 3.976 4.120 0.005 0.000 0.260 99 V C 2.011 178.211 176.094 0.178 0.000 1.100 99 V CA 1.809 64.228 62.300 0.199 0.000 1.122 99 V CB -0.094 32.004 31.823 0.458 0.000 0.721 99 V HN 0.366 nan 8.190 nan 0.000 0.483 100 S N -0.585 115.211 115.700 0.160 0.000 2.575 100 S HA -0.014 4.459 4.470 0.005 0.000 0.215 100 S C 1.344 175.998 174.600 0.090 0.000 0.966 100 S CA 0.622 58.908 58.200 0.145 0.000 0.911 100 S CB -0.021 63.283 63.200 0.174 0.000 0.780 100 S HN 0.731 nan 8.310 nan 0.000 0.514 101 D N 0.903 121.342 120.400 0.065 0.000 2.348 101 D HA 0.107 4.751 4.640 0.005 0.000 0.216 101 D C 1.477 177.798 176.300 0.036 0.000 0.970 101 D CA 1.160 55.203 54.000 0.073 0.000 0.889 101 D CB -0.023 40.853 40.800 0.127 0.000 0.912 101 D HN 0.445 nan 8.370 nan 0.000 0.524 102 G N -0.466 108.356 108.800 0.036 0.000 2.797 102 G HA2 -0.202 3.761 3.960 0.005 0.000 0.195 102 G HA3 -0.202 3.761 3.960 0.005 0.000 0.195 102 G C 0.857 175.778 174.900 0.035 0.000 1.026 102 G CA -0.108 45.009 45.100 0.028 0.000 0.759 102 G HN 0.198 nan 8.290 nan 0.000 0.475 103 N N 1.814 120.530 118.700 0.026 0.000 2.214 103 N HA 0.374 5.118 4.740 0.005 0.000 0.214 103 N C 1.540 177.080 175.510 0.051 0.000 1.132 103 N CA 1.307 54.380 53.050 0.039 0.000 0.856 103 N CB 0.942 39.441 38.487 0.020 0.000 1.020 103 N HN 1.157 nan 8.380 nan 0.000 0.509 104 G N 1.989 110.825 108.800 0.060 0.000 2.594 104 G HA2 -0.358 3.605 3.960 0.005 0.000 0.297 104 G HA3 -0.358 3.605 3.960 0.005 0.000 0.297 104 G C 0.852 175.628 174.900 -0.206 0.000 1.273 104 G CA 0.420 45.551 45.100 0.052 0.000 0.974 104 G HN 0.273 nan 8.290 nan 0.000 0.552 105 M N 1.580 120.747 119.600 -0.722 0.000 2.659 105 M HA 0.027 4.511 4.480 0.005 0.000 0.243 105 M C 2.047 178.179 176.300 -0.281 0.000 1.111 105 M CA 0.543 55.266 55.300 -0.961 0.000 1.070 105 M CB -0.372 30.650 32.600 -2.630 0.000 1.525 105 M HN 0.478 nan 8.290 nan 0.000 0.517 106 N N 1.213 119.916 118.700 0.004 0.000 2.430 106 N HA -0.109 4.634 4.740 0.005 0.000 0.186 106 N C 1.675 177.264 175.510 0.132 0.000 1.032 106 N CA 1.214 54.417 53.050 0.256 0.000 0.893 106 N CB -0.102 38.518 38.487 0.222 0.000 0.957 106 N HN 0.368 nan 8.380 nan 0.000 0.442 107 A N 0.809 123.612 122.820 -0.027 0.000 1.978 107 A HA -0.137 4.186 4.320 0.005 0.000 0.220 107 A C 0.804 178.235 177.584 -0.254 0.000 1.170 107 A CA 0.702 52.601 52.037 -0.230 0.000 0.636 107 A CB -0.387 18.276 19.000 -0.561 0.000 0.810 107 A HN 0.333 nan 8.150 nan 0.000 0.448 108 W N 0.593 121.887 121.300 -0.009 0.000 2.422 108 W HA 0.362 5.023 4.660 0.001 0.000 0.349 108 W C 0.669 177.271 176.519 0.138 0.000 1.062 108 W CA -0.749 56.627 57.345 0.053 0.000 1.497 108 W CB 0.594 30.062 29.460 0.013 0.000 1.407 108 W HN 0.031 nan 8.180 nan 0.000 0.393 109 V N 3.562 123.620 119.914 0.240 0.000 2.392 109 V HA -0.349 3.775 4.120 0.005 0.000 0.249 109 V C 2.360 178.558 176.094 0.173 0.000 1.059 109 V CA 2.569 64.977 62.300 0.181 0.000 1.051 109 V CB -0.972 30.915 31.823 0.107 0.000 0.658 109 V HN 0.666 nan 8.190 nan 0.000 0.455 110 A N -0.916 122.022 122.820 0.197 0.000 1.933 110 A HA -0.288 4.035 4.320 0.005 0.000 0.218 110 A C 1.942 179.619 177.584 0.156 0.000 1.175 110 A CA 1.959 54.082 52.037 0.143 0.000 0.628 110 A CB -0.874 18.228 19.000 0.171 0.000 0.814 110 A HN 0.763 nan 8.150 nan 0.000 0.444 111 W N 0.571 121.920 121.300 0.081 0.000 2.355 111 W HA -0.193 4.470 4.660 0.006 0.000 0.309 111 W C 2.410 178.938 176.519 0.015 0.000 1.206 111 W CA 2.093 59.445 57.345 0.012 0.000 1.284 111 W CB -0.231 29.190 29.460 -0.065 0.000 1.145 111 W HN 0.295 nan 8.180 nan 0.000 0.502 112 R N 0.238 120.827 120.500 0.148 0.000 2.083 112 R HA -0.203 4.140 4.340 0.005 0.000 0.237 112 R C 1.827 177.997 176.300 -0.216 0.000 1.137 112 R CA 2.037 58.076 56.100 -0.101 0.000 0.951 112 R CB -0.624 29.760 30.300 0.140 0.000 0.851 112 R HN 0.174 nan 8.270 nan 0.000 0.434 113 N N -0.089 118.540 118.700 -0.118 0.000 2.416 113 N HA -0.041 4.702 4.740 0.005 0.000 0.177 113 N C 1.018 176.406 175.510 -0.202 0.000 1.036 113 N CA 0.938 53.908 53.050 -0.134 0.000 0.901 113 N CB 0.230 38.667 38.487 -0.084 0.000 0.976 113 N HN 0.310 nan 8.380 nan 0.000 0.444 114 R N -1.719 118.633 120.500 -0.248 0.000 2.513 114 R HA 0.322 4.665 4.340 0.005 0.000 0.245 114 R C 0.972 177.160 176.300 -0.186 0.000 0.908 114 R CA 0.049 55.963 56.100 -0.310 0.000 1.023 114 R CB 0.549 30.479 30.300 -0.616 0.000 1.338 114 R HN 0.123 nan 8.270 nan 0.000 0.575 115 c N 0.373 118.790 118.600 -0.303 0.000 2.553 115 c HA 0.194 4.767 4.570 0.005 0.000 0.447 115 c C 0.937 174.704 174.090 -0.538 0.000 1.351 115 c CA -0.505 55.640 56.329 -0.307 0.000 2.354 115 c CB 0.154 42.466 42.510 -0.330 0.000 2.905 115 c HN 0.250 nan 8.230 nan 0.000 0.554 116 K N 1.339 121.091 120.400 -1.080 0.000 2.466 116 K HA 0.281 4.604 4.320 0.005 0.000 0.278 116 K C 1.179 177.555 176.600 -0.373 0.000 1.048 116 K CA 1.305 57.006 56.287 -0.978 0.000 1.088 116 K CB -0.237 31.565 32.500 -1.164 0.000 0.884 116 K HN 0.670 nan 8.250 nan 0.000 0.478 117 G N 2.476 111.168 108.800 -0.180 0.000 2.179 117 G HA2 -0.323 3.641 3.960 0.005 0.000 0.260 117 G HA3 -0.323 3.641 3.960 0.005 0.000 0.260 117 G C 0.251 175.126 174.900 -0.042 0.000 0.977 117 G CA 0.744 45.799 45.100 -0.075 0.000 0.641 117 G HN 0.857 nan 8.290 nan 0.000 0.533 118 T N -2.120 112.411 114.554 -0.039 0.000 2.862 118 T HA 0.512 4.865 4.350 0.005 0.000 0.276 118 T C 0.137 174.873 174.700 0.059 0.000 0.974 118 T CA 0.336 62.445 62.100 0.016 0.000 0.966 118 T CB 1.730 70.627 68.868 0.048 0.000 1.072 118 T HN 0.111 nan 8.240 nan 0.000 0.538 119 D N 1.000 121.438 120.400 0.063 0.000 2.545 119 D HA 0.114 4.758 4.640 0.005 0.000 0.227 119 D C 1.555 177.927 176.300 0.120 0.000 1.150 119 D CA -0.364 53.674 54.000 0.063 0.000 1.046 119 D CB -0.516 40.295 40.800 0.019 0.000 1.098 119 D HN 0.506 nan 8.370 nan 0.000 0.502 120 V N 0.998 121.027 119.914 0.191 0.000 2.759 120 V HA -0.151 3.972 4.120 0.005 0.000 0.256 120 V C 2.078 178.359 176.094 0.313 0.000 1.080 120 V CA 0.925 63.434 62.300 0.349 0.000 1.101 120 V CB -0.455 31.553 31.823 0.308 0.000 0.698 120 V HN 0.394 nan 8.190 nan 0.000 0.477 121 Q N 1.466 121.370 119.800 0.174 0.000 2.234 121 Q HA -0.201 4.142 4.340 0.005 0.000 0.206 121 Q C 2.218 178.269 176.000 0.085 0.000 0.980 121 Q CA 2.216 58.096 55.803 0.128 0.000 0.869 121 Q CB -0.453 28.333 28.738 0.080 0.000 0.912 121 Q HN 0.741 nan 8.270 nan 0.000 0.436 122 A N -0.229 122.593 122.820 0.004 0.000 1.986 122 A HA -0.201 4.122 4.320 0.005 0.000 0.220 122 A C 1.724 179.206 177.584 -0.170 0.000 1.171 122 A CA 1.451 53.403 52.037 -0.142 0.000 0.640 122 A CB -1.294 17.534 19.000 -0.288 0.000 0.811 122 A HN 0.595 nan 8.150 nan 0.000 0.451 123 W N 0.055 121.390 121.300 0.059 0.000 2.465 123 W HA 0.019 4.683 4.660 0.007 0.000 0.268 123 W C 1.757 178.306 176.519 0.050 0.000 1.242 123 W CA 0.956 58.340 57.345 0.066 0.000 1.248 123 W CB -0.146 29.363 29.460 0.081 0.000 1.118 123 W HN 0.519 nan 8.180 nan 0.000 0.587 124 I N -2.183 118.521 120.570 0.222 0.000 4.025 124 I HA 0.317 4.490 4.170 0.005 0.000 0.336 124 I C 0.923 177.085 176.117 0.075 0.000 1.390 124 I CA -0.531 60.851 61.300 0.137 0.000 1.099 124 I CB -0.312 37.764 38.000 0.127 0.000 1.049 124 I HN -0.299 nan 8.210 nan 0.000 0.394 125 R N 2.350 122.878 120.500 0.047 0.000 2.421 125 R HA 0.276 4.620 4.340 0.005 0.000 0.305 125 R C 1.202 177.509 176.300 0.012 0.000 1.039 125 R CA 1.335 57.444 56.100 0.015 0.000 1.003 125 R CB 0.301 30.590 30.300 -0.019 0.000 0.959 125 R HN 0.626 nan 8.270 nan 0.000 0.427 126 G N 2.852 111.660 108.800 0.013 0.000 2.199 126 G HA2 -0.290 3.673 3.960 0.005 0.000 0.254 126 G HA3 -0.290 3.673 3.960 0.005 0.000 0.254 126 G C 0.079 174.989 174.900 0.016 0.000 0.982 126 G CA 0.056 45.163 45.100 0.011 0.000 0.632 126 G HN 0.663 nan 8.290 nan 0.000 0.529 127 c N 1.172 119.786 118.600 0.024 0.000 2.585 127 c HA 0.555 5.128 4.570 0.005 0.000 0.406 127 c C 1.292 175.393 174.090 0.020 0.000 1.312 127 c CA -0.622 55.721 56.329 0.024 0.000 1.924 127 c CB 0.460 42.988 42.510 0.031 0.000 2.578 127 c HN 0.535 nan 8.230 nan 0.000 0.580 128 R N 3.077 123.586 120.500 0.015 0.000 2.309 128 R HA 0.462 4.805 4.340 0.005 0.000 0.331 128 R C -0.694 175.613 176.300 0.012 0.000 1.116 128 R CA 0.176 56.283 56.100 0.012 0.000 0.970 128 R CB -0.148 30.158 30.300 0.009 0.000 1.024 128 R HN 0.714 nan 8.270 nan 0.000 0.472 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.343 4.340 0.005 0.000 0.249 129 L CA 0.000 54.848 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502