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 1dpw_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 0.000 176.639 176.600 0.064 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 1 K CB 0.000 32.430 32.500 -0.116 0.000 1.064 2 V N 5.353 125.286 119.914 0.031 0.000 2.318 2 V HA 0.389 4.502 4.120 -0.010 0.000 0.271 2 V C -0.231 175.925 176.094 0.104 0.000 1.030 2 V CA -0.481 61.895 62.300 0.128 0.000 0.844 2 V CB 0.032 31.919 31.823 0.107 0.000 1.015 2 V HN 0.545 nan 8.190 nan 0.000 0.460 3 F N 2.668 122.669 119.950 0.085 0.000 2.410 3 F HA 0.549 5.079 4.527 0.006 0.000 0.334 3 F C 1.332 177.137 175.800 0.008 0.000 1.134 3 F CA 0.505 58.512 58.000 0.012 0.000 1.227 3 F CB 0.760 39.718 39.000 -0.071 0.000 1.194 3 F HN 0.533 nan 8.300 nan 0.000 0.571 4 G N 1.632 110.509 108.800 0.128 0.000 2.537 4 G HA2 0.215 4.169 3.960 -0.010 0.000 0.273 4 G HA3 0.215 4.169 3.960 -0.010 0.000 0.273 4 G C 0.778 175.598 174.900 -0.132 0.000 1.189 4 G CA -0.575 44.562 45.100 0.062 0.000 0.881 4 G HN 0.771 nan 8.290 nan 0.000 0.535 5 R N -0.098 120.306 120.500 -0.160 0.000 2.082 5 R HA -0.135 4.199 4.340 -0.010 0.000 0.234 5 R C 2.396 178.570 176.300 -0.211 0.000 1.136 5 R CA 2.223 58.104 56.100 -0.364 0.000 0.935 5 R CB -0.730 29.610 30.300 0.066 0.000 0.842 5 R HN 0.539 nan 8.270 nan 0.000 0.430 6 c N 0.748 119.313 118.600 -0.059 0.000 2.422 6 c HA -0.037 4.526 4.570 -0.010 0.000 0.279 6 c C 2.542 176.618 174.090 -0.023 0.000 1.305 6 c CA 0.774 57.087 56.329 -0.027 0.000 1.757 6 c CB -0.861 41.652 42.510 0.005 0.000 1.962 6 c HN 0.659 nan 8.230 nan 0.000 0.499 7 E N 0.560 120.763 120.200 0.006 0.000 2.085 7 E HA -0.255 4.089 4.350 -0.010 0.000 0.194 7 E C 2.027 178.702 176.600 0.125 0.000 0.994 7 E CA 1.214 57.672 56.400 0.096 0.000 0.801 7 E CB -0.169 29.617 29.700 0.143 0.000 0.743 7 E HN 0.521 nan 8.360 nan 0.000 0.453 8 L N 0.623 121.823 121.223 -0.038 0.000 2.109 8 L HA -0.007 4.327 4.340 -0.010 0.000 0.207 8 L C 2.245 178.968 176.870 -0.244 0.000 1.086 8 L CA 1.935 56.576 54.840 -0.331 0.000 0.760 8 L CB -0.626 41.070 42.059 -0.604 0.000 0.910 8 L HN 0.166 nan 8.230 nan 0.000 0.437 9 A N -0.350 122.371 122.820 -0.166 0.000 1.883 9 A HA -0.171 4.143 4.320 -0.010 0.000 0.217 9 A C 2.446 179.999 177.584 -0.051 0.000 1.186 9 A CA 1.983 53.972 52.037 -0.080 0.000 0.624 9 A CB -1.189 17.796 19.000 -0.025 0.000 0.822 9 A HN 0.548 nan 8.150 nan 0.000 0.444 10 A N -0.385 122.417 122.820 -0.030 0.000 1.930 10 A HA 0.215 4.529 4.320 -0.010 0.000 0.217 10 A C 2.486 180.060 177.584 -0.016 0.000 1.175 10 A CA 1.945 53.975 52.037 -0.013 0.000 0.627 10 A CB -0.934 18.069 19.000 0.006 0.000 0.815 10 A HN 1.050 nan 8.150 nan 0.000 0.443 11 A N -0.494 122.321 122.820 -0.007 0.000 1.902 11 A HA -0.104 4.210 4.320 -0.010 0.000 0.217 11 A C 2.247 179.850 177.584 0.032 0.000 1.181 11 A CA 1.762 53.819 52.037 0.033 0.000 0.623 11 A CB -0.524 18.492 19.000 0.026 0.000 0.818 11 A HN 0.525 nan 8.150 nan 0.000 0.443 12 M N -0.935 118.610 119.600 -0.092 0.000 2.117 12 M HA -0.144 4.330 4.480 -0.010 0.000 0.262 12 M C 2.279 178.519 176.300 -0.101 0.000 1.065 12 M CA 1.995 57.210 55.300 -0.142 0.000 1.114 12 M CB -0.279 32.201 32.600 -0.201 0.000 1.361 12 M HN 0.480 nan 8.290 nan 0.000 0.408 13 K N 0.587 120.948 120.400 -0.065 0.000 2.026 13 K HA -0.201 4.113 4.320 -0.010 0.000 0.208 13 K C 2.125 178.690 176.600 -0.059 0.000 1.048 13 K CA 1.490 57.750 56.287 -0.045 0.000 0.929 13 K CB -0.128 32.360 32.500 -0.021 0.000 0.713 13 K HN 0.137 nan 8.250 nan 0.000 0.439 14 R N -0.315 120.138 120.500 -0.079 0.000 2.127 14 R HA -0.154 4.180 4.340 -0.010 0.000 0.238 14 R C 1.147 177.312 176.300 -0.225 0.000 1.134 14 R CA 1.845 57.855 56.100 -0.151 0.000 0.975 14 R CB -0.177 30.008 30.300 -0.193 0.000 0.865 14 R HN 0.408 nan 8.270 nan 0.000 0.447 15 H N -1.516 117.486 119.070 -0.113 0.000 2.533 15 H HA 0.203 4.752 4.556 -0.012 0.000 0.271 15 H C 0.789 176.016 175.328 -0.168 0.000 1.000 15 H CA 0.600 56.563 56.048 -0.142 0.000 1.149 15 H CB 0.804 30.456 29.762 -0.183 0.000 1.375 15 H HN 0.542 nan 8.280 nan 0.000 0.582 16 G N 0.536 109.303 108.800 -0.055 0.000 2.147 16 G HA2 -0.293 3.661 3.960 -0.010 0.000 0.244 16 G HA3 -0.293 3.661 3.960 -0.010 0.000 0.244 16 G C 0.940 175.787 174.900 -0.088 0.000 1.005 16 G CA 0.428 45.502 45.100 -0.043 0.000 0.713 16 G HN 0.461 nan 8.290 nan 0.000 0.515 17 L N 0.637 121.722 121.223 -0.229 0.000 2.270 17 L HA 0.095 4.428 4.340 -0.010 0.000 0.210 17 L C 1.399 178.156 176.870 -0.187 0.000 1.104 17 L CA 0.904 55.468 54.840 -0.461 0.000 0.804 17 L CB -0.262 41.282 42.059 -0.858 0.000 0.937 17 L HN 0.572 nan 8.230 nan 0.000 0.450 18 D N 0.604 120.985 120.400 -0.031 0.000 2.472 18 D HA -0.137 4.497 4.640 -0.010 0.000 0.248 18 D C 0.116 176.526 176.300 0.183 0.000 1.174 18 D CA 0.201 54.276 54.000 0.125 0.000 0.883 18 D CB 0.409 41.258 40.800 0.081 0.000 1.149 18 D HN 0.126 nan 8.370 nan 0.000 0.488 19 N N 0.326 119.191 118.700 0.276 0.000 2.828 19 N HA -0.267 4.467 4.740 -0.010 0.000 0.248 19 N C -0.564 175.088 175.510 0.236 0.000 1.044 19 N CA 0.435 53.616 53.050 0.218 0.000 0.851 19 N CB -2.198 36.355 38.487 0.112 0.000 1.136 19 N HN 0.673 nan 8.380 nan 0.000 0.572 20 Y N 2.562 123.003 120.300 0.234 0.000 2.465 20 Y HA 0.108 4.652 4.550 -0.009 0.000 0.331 20 Y C 1.336 177.425 175.900 0.315 0.000 1.102 20 Y CA 0.323 58.536 58.100 0.189 0.000 1.358 20 Y CB 0.468 38.962 38.460 0.056 0.000 1.213 20 Y HN 0.038 nan 8.280 nan 0.000 0.525 21 R N 3.922 124.262 120.500 -0.268 0.000 3.758 21 R HA -0.217 4.116 4.340 -0.010 0.000 0.299 21 R C 0.970 177.289 176.300 0.032 0.000 1.182 21 R CA 1.011 57.084 56.100 -0.045 0.000 0.809 21 R CB -2.144 28.268 30.300 0.186 0.000 1.249 21 R HN 1.411 nan 8.270 nan 0.000 0.497 22 G N -1.307 107.478 108.800 -0.026 0.000 2.159 22 G HA2 -0.367 3.587 3.960 -0.010 0.000 0.256 22 G HA3 -0.367 3.587 3.960 -0.010 0.000 0.256 22 G C -0.219 174.531 174.900 -0.249 0.000 0.977 22 G CA 0.477 45.485 45.100 -0.153 0.000 0.652 22 G HN 0.382 nan 8.290 nan 0.000 0.531 23 Y N 2.433 122.787 120.300 0.090 0.000 2.454 23 Y HA 0.510 5.054 4.550 -0.010 0.000 0.345 23 Y C 1.289 177.280 175.900 0.153 0.000 0.970 23 Y CA -0.233 57.874 58.100 0.012 0.000 1.204 23 Y CB 0.961 39.260 38.460 -0.269 0.000 1.122 23 Y HN 0.386 nan 8.280 nan 0.000 0.514 24 S N 2.463 118.272 115.700 0.182 0.000 2.566 24 S HA -0.063 4.401 4.470 -0.010 0.000 0.280 24 S C 1.218 175.987 174.600 0.282 0.000 1.343 24 S CA -0.730 57.591 58.200 0.202 0.000 1.036 24 S CB 0.718 64.000 63.200 0.136 0.000 0.866 24 S HN 0.775 nan 8.310 nan 0.000 0.526 25 L N 3.151 124.543 121.223 0.281 0.000 2.081 25 L HA 0.042 4.376 4.340 -0.010 0.000 0.212 25 L C 2.397 179.427 176.870 0.266 0.000 1.080 25 L CA 2.477 57.504 54.840 0.312 0.000 0.754 25 L CB -1.514 40.653 42.059 0.180 0.000 0.893 25 L HN 1.007 nan 8.230 nan 0.000 0.433 26 G N -0.903 108.031 108.800 0.224 0.000 2.450 26 G HA2 -0.305 3.649 3.960 -0.010 0.000 0.220 26 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.220 26 G C 1.471 176.489 174.900 0.196 0.000 1.130 26 G CA 0.799 46.054 45.100 0.260 0.000 0.760 26 G HN 0.506 nan 8.290 nan 0.000 0.557 27 N N 0.271 119.049 118.700 0.131 0.000 2.104 27 N HA -0.128 4.606 4.740 -0.010 0.000 0.190 27 N C 1.974 177.364 175.510 -0.200 0.000 1.024 27 N CA 1.325 54.392 53.050 0.028 0.000 0.853 27 N CB -0.293 38.115 38.487 -0.133 0.000 1.008 27 N HN 0.612 nan 8.380 nan 0.000 0.424 28 W N 1.053 122.298 121.300 -0.091 0.000 2.418 28 W HA 0.001 4.655 4.660 -0.010 0.000 0.292 28 W C 2.338 178.734 176.519 -0.205 0.000 1.213 28 W CA -0.053 57.149 57.345 -0.238 0.000 1.283 28 W CB -0.631 28.691 29.460 -0.229 0.000 1.119 28 W HN -0.196 nan 8.180 nan 0.000 0.542 29 V N -0.370 119.594 119.914 0.084 0.000 2.358 29 V HA -0.327 3.787 4.120 -0.010 0.000 0.246 29 V C 2.190 178.143 176.094 -0.235 0.000 1.047 29 V CA 1.720 64.025 62.300 0.009 0.000 1.035 29 V CB -1.225 30.657 31.823 0.098 0.000 0.658 29 V HN 0.414 nan 8.190 nan 0.000 0.452 30 c N 0.503 118.792 118.600 -0.518 0.000 2.413 30 c HA -0.137 4.427 4.570 -0.010 0.000 0.276 30 c C 3.105 176.923 174.090 -0.452 0.000 1.236 30 c CA 1.009 56.723 56.329 -1.025 0.000 1.735 30 c CB -1.208 40.924 42.510 -0.631 0.000 2.031 30 c HN 0.584 nan 8.230 nan 0.000 0.474 31 A N 0.296 123.010 122.820 -0.177 0.000 1.902 31 A HA 0.081 4.395 4.320 -0.010 0.000 0.217 31 A C 2.474 179.971 177.584 -0.144 0.000 1.181 31 A CA 2.290 54.266 52.037 -0.103 0.000 0.623 31 A CB -1.198 17.628 19.000 -0.289 0.000 0.818 31 A HN 0.874 nan 8.150 nan 0.000 0.443 32 A N -0.181 122.557 122.820 -0.138 0.000 1.972 32 A HA -0.140 4.174 4.320 -0.010 0.000 0.219 32 A C 2.042 179.514 177.584 -0.187 0.000 1.169 32 A CA 2.352 54.361 52.037 -0.047 0.000 0.635 32 A CB -0.389 18.673 19.000 0.104 0.000 0.810 32 A HN 0.490 nan 8.150 nan 0.000 0.446 33 K N -0.373 119.728 120.400 -0.498 0.000 2.002 33 K HA -0.105 4.209 4.320 -0.010 0.000 0.209 33 K C 1.290 177.413 176.600 -0.794 0.000 1.048 33 K CA 1.933 57.543 56.287 -1.127 0.000 0.930 33 K CB -0.671 30.916 32.500 -1.521 0.000 0.714 33 K HN 0.361 nan 8.250 nan 0.000 0.438 34 F N 1.251 121.014 119.950 -0.312 0.000 2.456 34 F HA 0.094 4.617 4.527 -0.008 0.000 0.298 34 F C 2.084 177.826 175.800 -0.097 0.000 1.104 34 F CA 0.664 58.561 58.000 -0.171 0.000 1.435 34 F CB -0.093 38.833 39.000 -0.124 0.000 1.078 34 F HN 0.092 nan 8.300 nan 0.000 0.546 35 E N -0.320 119.907 120.200 0.045 0.000 2.112 35 E HA -0.054 4.290 4.350 -0.010 0.000 0.190 35 E C 1.832 178.450 176.600 0.031 0.000 0.979 35 E CA 1.546 57.992 56.400 0.077 0.000 0.814 35 E CB -0.190 29.573 29.700 0.105 0.000 0.762 35 E HN 0.430 nan 8.360 nan 0.000 0.460 36 S N -1.051 114.628 115.700 -0.035 0.000 2.820 36 S HA 0.100 4.564 4.470 -0.010 0.000 0.265 36 S C 0.445 174.999 174.600 -0.076 0.000 1.043 36 S CA -0.013 58.175 58.200 -0.019 0.000 1.245 36 S CB 0.250 63.471 63.200 0.035 0.000 1.187 36 S HN 0.016 nan 8.310 nan 0.000 0.673 37 N N 1.256 119.811 118.700 -0.242 0.000 2.725 37 N HA -0.206 4.527 4.740 -0.010 0.000 0.249 37 N C -0.505 174.852 175.510 -0.256 0.000 1.103 37 N CA 0.976 53.790 53.050 -0.393 0.000 0.707 37 N CB -2.249 36.128 38.487 -0.184 0.000 1.043 37 N HN 0.636 nan 8.380 nan 0.000 0.553 38 F N -3.604 116.333 119.950 -0.021 0.000 2.988 38 F HA -0.259 4.260 4.527 -0.012 0.000 0.287 38 F C 0.749 176.618 175.800 0.114 0.000 0.781 38 F CA 0.566 58.584 58.000 0.029 0.000 1.221 38 F CB -2.180 36.860 39.000 0.068 0.000 1.392 38 F HN 0.346 nan 8.300 nan 0.000 0.425 39 N N 0.933 119.759 118.700 0.210 0.000 2.457 39 N HA 0.293 5.027 4.740 -0.010 0.000 0.250 39 N C 1.188 176.794 175.510 0.161 0.000 0.982 39 N CA 0.549 53.705 53.050 0.176 0.000 0.941 39 N CB 1.179 39.727 38.487 0.102 0.000 1.120 39 N HN 0.219 nan 8.380 nan 0.000 0.505 40 T N 0.844 115.518 114.554 0.201 0.000 2.929 40 T HA -0.156 4.188 4.350 -0.010 0.000 0.271 40 T C 0.997 175.774 174.700 0.128 0.000 1.085 40 T CA 1.249 63.449 62.100 0.166 0.000 1.125 40 T CB -0.108 68.879 68.868 0.198 0.000 0.874 40 T HN 0.586 nan 8.240 nan 0.000 0.494 41 Q N 0.835 120.702 119.800 0.110 0.000 2.403 41 Q HA 0.439 4.773 4.340 -0.010 0.000 0.203 41 Q C 0.928 176.979 176.000 0.085 0.000 0.932 41 Q CA -0.084 55.777 55.803 0.096 0.000 0.945 41 Q CB 0.028 28.812 28.738 0.075 0.000 1.045 41 Q HN 0.718 nan 8.270 nan 0.000 0.511 42 A N 1.861 124.727 122.820 0.077 0.000 2.511 42 A HA 0.250 4.564 4.320 -0.010 0.000 0.242 42 A C 0.402 177.998 177.584 0.019 0.000 1.069 42 A CA 0.351 52.415 52.037 0.045 0.000 0.763 42 A CB 0.122 19.149 19.000 0.044 0.000 1.001 42 A HN 0.234 nan 8.150 nan 0.000 0.498 43 T N 0.479 115.012 114.554 -0.035 0.000 2.912 43 T HA 0.690 5.034 4.350 -0.010 0.000 0.299 43 T C -1.000 173.616 174.700 -0.139 0.000 1.052 43 T CA -1.062 60.943 62.100 -0.159 0.000 0.996 43 T CB 1.515 70.271 68.868 -0.186 0.000 1.070 43 T HN 0.585 nan 8.240 nan 0.000 0.465 44 N N 1.050 119.637 118.700 -0.189 0.000 2.369 44 N HA 0.393 5.127 4.740 -0.010 0.000 0.287 44 N C -1.192 174.243 175.510 -0.125 0.000 1.067 44 N CA -0.761 52.223 53.050 -0.110 0.000 0.888 44 N CB 2.997 41.452 38.487 -0.053 0.000 1.616 44 N HN 0.612 nan 8.380 nan 0.000 0.482 45 R N 1.138 121.588 120.500 -0.083 0.000 2.441 45 R HA 0.271 4.604 4.340 -0.010 0.000 0.284 45 R C -0.345 175.934 176.300 -0.035 0.000 1.070 45 R CA 0.035 56.098 56.100 -0.062 0.000 1.047 45 R CB 0.239 30.515 30.300 -0.040 0.000 1.016 45 R HN 0.556 nan 8.270 nan 0.000 0.477 46 N N -0.209 118.476 118.700 -0.024 0.000 2.482 46 N HA 0.120 4.853 4.740 -0.010 0.000 0.279 46 N C 0.608 176.114 175.510 -0.008 0.000 1.182 46 N CA -0.089 52.957 53.050 -0.007 0.000 0.969 46 N CB 1.283 39.773 38.487 0.004 0.000 1.201 46 N HN 0.757 nan 8.380 nan 0.000 0.523 47 T N -2.510 112.043 114.554 -0.002 0.000 2.803 47 T HA -0.211 4.133 4.350 -0.010 0.000 0.269 47 T C 1.079 175.774 174.700 -0.009 0.000 1.052 47 T CA 1.454 63.551 62.100 -0.004 0.000 1.136 47 T CB -0.375 68.494 68.868 0.001 0.000 0.864 47 T HN 0.689 nan 8.240 nan 0.000 0.467 48 D N 1.002 121.395 120.400 -0.013 0.000 2.349 48 D HA 0.224 4.858 4.640 -0.010 0.000 0.224 48 D C 1.683 177.963 176.300 -0.033 0.000 1.029 48 D CA 0.697 54.682 54.000 -0.025 0.000 0.879 48 D CB -0.720 40.060 40.800 -0.032 0.000 0.906 48 D HN 0.658 nan 8.370 nan 0.000 0.528 49 G N -0.091 108.694 108.800 -0.025 0.000 2.213 49 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.226 49 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.226 49 G C 0.463 175.351 174.900 -0.020 0.000 0.992 49 G CA 0.334 45.420 45.100 -0.023 0.000 0.632 49 G HN 0.813 nan 8.290 nan 0.000 0.511 50 S N -0.246 115.439 115.700 -0.025 0.000 2.624 50 S HA 0.745 5.208 4.470 -0.010 0.000 0.263 50 S C 0.062 174.665 174.600 0.005 0.000 1.287 50 S CA 0.759 58.956 58.200 -0.006 0.000 0.990 50 S CB 1.950 65.135 63.200 -0.025 0.000 0.950 50 S HN 0.701 nan 8.310 nan 0.000 0.561 51 T N 1.118 115.695 114.554 0.037 0.000 2.906 51 T HA 0.504 4.848 4.350 -0.010 0.000 0.295 51 T C -1.575 173.044 174.700 -0.135 0.000 1.061 51 T CA -0.743 61.291 62.100 -0.110 0.000 1.000 51 T CB 1.440 70.166 68.868 -0.236 0.000 1.103 51 T HN 0.642 nan 8.240 nan 0.000 0.486 52 D N 1.162 121.407 120.400 -0.259 0.000 2.192 52 D HA 0.463 5.097 4.640 -0.010 0.000 0.246 52 D C -1.053 175.067 176.300 -0.301 0.000 1.042 52 D CA -0.095 53.842 54.000 -0.105 0.000 0.847 52 D CB 1.450 42.246 40.800 -0.006 0.000 1.186 52 D HN 0.420 nan 8.370 nan 0.000 0.461 53 Y N 0.039 120.395 120.300 0.094 0.000 2.442 53 Y HA 0.510 5.052 4.550 -0.012 0.000 0.344 53 Y C 1.024 176.973 175.900 0.082 0.000 0.976 53 Y CA -0.401 57.747 58.100 0.079 0.000 1.040 53 Y CB 2.289 40.791 38.460 0.071 0.000 1.228 53 Y HN 0.660 nan 8.280 nan 0.000 0.451 54 G N 1.595 110.519 108.800 0.206 0.000 2.681 54 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.220 54 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.220 54 G C 0.759 175.727 174.900 0.112 0.000 1.353 54 G CA -0.184 45.006 45.100 0.149 0.000 0.872 54 G HN 1.144 nan 8.290 nan 0.000 0.557 55 I N -2.060 118.558 120.570 0.080 0.000 2.423 55 I HA 0.119 4.283 4.170 -0.010 0.000 0.254 55 I C 1.913 178.062 176.117 0.053 0.000 1.151 55 I CA 1.748 63.081 61.300 0.055 0.000 1.421 55 I CB -0.290 37.701 38.000 -0.015 0.000 1.079 55 I HN 0.288 nan 8.210 nan 0.000 0.431 56 L N 0.975 122.251 121.223 0.090 0.000 3.014 56 L HA 0.256 4.590 4.340 -0.010 0.000 0.263 56 L C 0.014 177.098 176.870 0.357 0.000 1.207 56 L CA -0.191 54.747 54.840 0.163 0.000 1.017 56 L CB 0.089 42.218 42.059 0.117 0.000 1.360 56 L HN 0.207 nan 8.230 nan 0.000 0.560 57 Q N 1.179 121.119 119.800 0.233 0.000 2.431 57 Q HA -0.186 4.148 4.340 -0.010 0.000 0.344 57 Q C -0.174 175.969 176.000 0.238 0.000 1.384 57 Q CA 1.004 56.934 55.803 0.211 0.000 0.984 57 Q CB -1.539 27.310 28.738 0.185 0.000 1.204 57 Q HN 0.509 nan 8.270 nan 0.000 0.392 58 I N 1.853 122.574 120.570 0.251 0.000 2.496 58 I HA -0.022 4.142 4.170 -0.010 0.000 0.285 58 I C 1.058 177.371 176.117 0.328 0.000 1.080 58 I CA -0.205 61.227 61.300 0.221 0.000 1.404 58 I CB 0.602 38.703 38.000 0.168 0.000 1.403 58 I HN 0.291 nan 8.210 nan 0.000 0.539 59 N N 3.237 122.168 118.700 0.384 0.000 2.509 59 N HA 0.123 4.857 4.740 -0.010 0.000 0.287 59 N C 0.622 176.350 175.510 0.364 0.000 1.121 59 N CA -0.587 52.682 53.050 0.364 0.000 0.977 59 N CB 1.322 39.976 38.487 0.279 0.000 1.167 59 N HN 0.553 nan 8.380 nan 0.000 0.476 60 S N 0.664 116.528 115.700 0.273 0.000 2.522 60 S HA -0.073 4.391 4.470 -0.010 0.000 0.227 60 S C 1.723 176.308 174.600 -0.025 0.000 0.986 60 S CA -0.001 58.295 58.200 0.160 0.000 0.929 60 S CB -0.259 63.069 63.200 0.213 0.000 0.769 60 S HN 0.638 nan 8.310 nan 0.000 0.529 61 R N 0.550 120.980 120.500 -0.117 0.000 2.115 61 R HA 0.101 4.435 4.340 -0.010 0.000 0.226 61 R C 1.013 176.874 176.300 -0.731 0.000 1.100 61 R CA 1.416 57.255 56.100 -0.435 0.000 0.980 61 R CB -0.671 29.320 30.300 -0.516 0.000 0.875 61 R HN 0.658 nan 8.270 nan 0.000 0.445 62 W N -3.017 118.067 121.300 -0.361 0.000 2.968 62 W HA 0.245 4.898 4.660 -0.011 0.000 0.253 62 W C 1.138 177.204 176.519 -0.755 0.000 1.150 62 W CA -0.549 56.347 57.345 -0.750 0.000 1.463 62 W CB -0.072 28.491 29.460 -1.494 0.000 0.906 62 W HN -0.014 nan 8.180 nan 0.000 0.650 63 W N -0.236 121.182 121.300 0.197 0.000 2.915 63 W HA 0.273 4.926 4.660 -0.010 0.000 0.276 63 W C 0.724 177.275 176.519 0.053 0.000 1.215 63 W CA -0.071 57.345 57.345 0.118 0.000 1.514 63 W CB -0.135 29.384 29.460 0.098 0.000 1.017 63 W HN -0.313 nan 8.180 nan 0.000 0.598 64 c N -0.716 118.003 118.600 0.199 0.000 3.171 64 c HA 0.679 5.242 4.570 -0.010 0.000 0.308 64 c C -0.651 173.439 174.090 -0.001 0.000 1.334 64 c CA -1.357 55.017 56.329 0.076 0.000 1.473 64 c CB 1.018 43.543 42.510 0.025 0.000 1.866 64 c HN 0.166 nan 8.230 nan 0.000 0.465 65 N N 0.706 119.380 118.700 -0.043 0.000 2.425 65 N HA 0.480 5.214 4.740 -0.010 0.000 0.268 65 N C 0.069 175.522 175.510 -0.095 0.000 0.991 65 N CA -0.095 52.922 53.050 -0.055 0.000 0.931 65 N CB 1.055 39.517 38.487 -0.042 0.000 1.130 65 N HN 0.847 nan 8.380 nan 0.000 0.493 66 D N 2.256 122.615 120.400 -0.069 0.000 2.433 66 D HA 0.191 4.825 4.640 -0.010 0.000 0.211 66 D C 1.087 177.379 176.300 -0.014 0.000 1.114 66 D CA 0.169 54.131 54.000 -0.063 0.000 0.837 66 D CB -0.345 40.462 40.800 0.011 0.000 0.984 66 D HN 0.709 nan 8.370 nan 0.000 0.505 67 G N 2.058 110.845 108.800 -0.020 0.000 2.189 67 G HA2 -0.389 3.565 3.960 -0.010 0.000 0.267 67 G HA3 -0.389 3.565 3.960 -0.010 0.000 0.267 67 G C 0.872 175.768 174.900 -0.006 0.000 0.975 67 G CA 0.597 45.689 45.100 -0.014 0.000 0.644 67 G HN 0.668 nan 8.290 nan 0.000 0.537 68 R N -1.234 119.268 120.500 0.003 0.000 2.592 68 R HA 0.376 4.710 4.340 -0.010 0.000 0.439 68 R C -0.313 175.982 176.300 -0.007 0.000 0.995 68 R CA 0.274 56.376 56.100 0.003 0.000 1.141 68 R CB -0.032 30.279 30.300 0.020 0.000 1.495 68 R HN 0.148 nan 8.270 nan 0.000 0.579 69 T N 2.961 117.502 114.554 -0.023 0.000 3.253 69 T HA 0.334 4.678 4.350 -0.010 0.000 0.391 69 T C -2.625 172.027 174.700 -0.080 0.000 1.527 69 T CA -1.519 60.552 62.100 -0.050 0.000 1.268 69 T CB 1.458 70.295 68.868 -0.052 0.000 1.126 69 T HN 0.010 nan 8.240 nan 0.000 0.620 70 P HA 0.267 nan 4.420 nan 0.000 0.262 70 P C 1.053 178.288 177.300 -0.107 0.000 1.199 70 P CA 0.996 64.050 63.100 -0.076 0.000 0.763 70 P CB 0.303 31.967 31.700 -0.059 0.000 0.790 71 G N 1.630 110.361 108.800 -0.114 0.000 2.144 71 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.218 71 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.218 71 G C 0.410 175.180 174.900 -0.217 0.000 0.988 71 G CA -0.318 44.696 45.100 -0.144 0.000 0.659 71 G HN 0.550 nan 8.290 nan 0.000 0.522 72 S N 0.574 116.149 115.700 -0.209 0.000 2.592 72 S HA 0.694 5.158 4.470 -0.010 0.000 0.271 72 S C 0.785 175.258 174.600 -0.211 0.000 1.326 72 S CA -0.433 57.611 58.200 -0.258 0.000 1.024 72 S CB 0.966 64.063 63.200 -0.172 0.000 0.921 72 S HN 0.442 nan 8.310 nan 0.000 0.527 73 R N 1.769 122.114 120.500 -0.259 0.000 2.782 73 R HA 0.439 4.772 4.340 -0.010 0.000 0.258 73 R C -0.392 175.849 176.300 -0.098 0.000 1.055 73 R CA -0.759 55.262 56.100 -0.132 0.000 1.065 73 R CB 0.339 30.606 30.300 -0.056 0.000 1.172 73 R HN 0.553 nan 8.270 nan 0.000 0.510 74 N N 1.266 119.944 118.700 -0.037 0.000 2.733 74 N HA 0.151 4.885 4.740 -0.010 0.000 0.271 74 N C 0.280 175.825 175.510 0.058 0.000 1.720 74 N CA -0.021 53.038 53.050 0.014 0.000 0.803 74 N CB 0.103 38.592 38.487 0.003 0.000 1.208 74 N HN 0.520 nan 8.380 nan 0.000 0.498 75 L N -0.658 120.614 121.223 0.082 0.000 2.275 75 L HA -0.033 4.301 4.340 -0.010 0.000 0.215 75 L C 1.336 178.345 176.870 0.232 0.000 1.119 75 L CA 0.801 55.729 54.840 0.148 0.000 0.790 75 L CB -0.117 42.002 42.059 0.100 0.000 0.919 75 L HN 0.446 nan 8.230 nan 0.000 0.443 76 c N -0.650 118.109 118.600 0.264 0.000 2.626 76 c HA 0.058 4.622 4.570 -0.010 0.000 0.266 76 c C 1.360 175.508 174.090 0.097 0.000 1.317 76 c CA -0.381 56.056 56.329 0.180 0.000 1.716 76 c CB -1.866 40.750 42.510 0.177 0.000 1.819 76 c HN 0.666 nan 8.230 nan 0.000 0.578 77 N N 1.319 120.069 118.700 0.082 0.000 2.714 77 N HA -0.193 4.541 4.740 -0.010 0.000 0.253 77 N C -0.629 174.897 175.510 0.026 0.000 1.024 77 N CA 0.575 53.651 53.050 0.044 0.000 0.726 77 N CB -0.818 37.691 38.487 0.037 0.000 0.908 77 N HN 0.768 nan 8.380 nan 0.000 0.542 78 I N -3.423 117.160 120.570 0.021 0.000 2.913 78 I HA 0.627 4.790 4.170 -0.010 0.000 0.302 78 I C -2.790 173.310 176.117 -0.029 0.000 1.246 78 I CA -2.291 59.007 61.300 -0.003 0.000 1.010 78 I CB 2.290 40.287 38.000 -0.004 0.000 1.259 78 I HN -0.215 nan 8.210 nan 0.000 0.434 79 P HA 0.142 nan 4.420 nan 0.000 0.271 79 P C 0.490 177.701 177.300 -0.149 0.000 1.216 79 P CA -0.158 62.890 63.100 -0.087 0.000 0.776 79 P CB 1.097 32.755 31.700 -0.070 0.000 0.881 80 c N 1.494 119.925 118.600 -0.282 0.000 2.419 80 c HA -0.120 4.443 4.570 -0.010 0.000 0.281 80 c C 2.888 176.714 174.090 -0.440 0.000 1.336 80 c CA 1.677 57.685 56.329 -0.536 0.000 1.770 80 c CB -1.874 39.861 42.510 -1.291 0.000 1.929 80 c HN 0.711 nan 8.230 nan 0.000 0.509 81 S N 1.828 117.365 115.700 -0.271 0.000 2.440 81 S HA -0.103 4.361 4.470 -0.010 0.000 0.238 81 S C 1.856 176.426 174.600 -0.050 0.000 1.010 81 S CA 1.281 59.416 58.200 -0.108 0.000 0.972 81 S CB -0.448 62.719 63.200 -0.055 0.000 0.774 81 S HN 0.650 nan 8.310 nan 0.000 0.501 82 A N 1.669 124.453 122.820 -0.060 0.000 2.067 82 A HA 0.237 4.551 4.320 -0.010 0.000 0.219 82 A C 2.084 179.661 177.584 -0.012 0.000 1.158 82 A CA 0.953 52.973 52.037 -0.029 0.000 0.661 82 A CB -0.691 18.289 19.000 -0.032 0.000 0.801 82 A HN 0.587 nan 8.150 nan 0.000 0.452 83 L N -0.760 120.457 121.223 -0.009 0.000 2.610 83 L HA 0.076 4.410 4.340 -0.010 0.000 0.232 83 L C 1.332 178.250 176.870 0.080 0.000 1.149 83 L CA 0.194 55.056 54.840 0.037 0.000 0.872 83 L CB -0.147 41.957 42.059 0.075 0.000 0.992 83 L HN 0.348 nan 8.230 nan 0.000 0.447 84 L N -1.862 119.407 121.223 0.077 0.000 2.640 84 L HA 0.162 4.496 4.340 -0.010 0.000 0.230 84 L C 1.324 178.243 176.870 0.081 0.000 1.123 84 L CA -0.182 54.719 54.840 0.102 0.000 0.900 84 L CB 0.214 42.344 42.059 0.120 0.000 1.146 84 L HN 0.069 nan 8.230 nan 0.000 0.484 85 S N 0.116 115.852 115.700 0.060 0.000 2.576 85 S HA -0.016 4.448 4.470 -0.010 0.000 0.272 85 S C 1.578 176.232 174.600 0.090 0.000 1.352 85 S CA 0.241 58.475 58.200 0.057 0.000 1.021 85 S CB 1.055 64.276 63.200 0.035 0.000 0.887 85 S HN 0.400 nan 8.310 nan 0.000 0.542 86 S N 1.420 117.168 115.700 0.079 0.000 2.447 86 S HA -0.060 4.404 4.470 -0.010 0.000 0.233 86 S C 0.471 175.173 174.600 0.170 0.000 1.006 86 S CA 0.573 58.834 58.200 0.102 0.000 0.957 86 S CB -0.348 62.861 63.200 0.015 0.000 0.773 86 S HN 0.792 nan 8.310 nan 0.000 0.507 87 D N 2.153 122.621 120.400 0.113 0.000 2.339 87 D HA 0.154 4.787 4.640 -0.010 0.000 0.241 87 D C 0.988 177.310 176.300 0.038 0.000 1.183 87 D CA -0.688 53.374 54.000 0.102 0.000 0.859 87 D CB 0.647 41.482 40.800 0.060 0.000 1.067 87 D HN 0.489 nan 8.370 nan 0.000 0.484 88 I N 1.004 121.568 120.570 -0.009 0.000 3.646 88 I HA -0.006 4.158 4.170 -0.010 0.000 0.301 88 I C 1.109 177.008 176.117 -0.365 0.000 1.276 88 I CA -0.216 60.975 61.300 -0.182 0.000 1.254 88 I CB -0.254 37.571 38.000 -0.291 0.000 1.020 88 I HN 0.082 nan 8.210 nan 0.000 0.473 89 T N 1.929 116.251 114.554 -0.386 0.000 2.635 89 T HA -0.236 4.108 4.350 -0.010 0.000 0.267 89 T C 2.151 176.692 174.700 -0.265 0.000 1.040 89 T CA 2.149 63.985 62.100 -0.440 0.000 1.156 89 T CB -0.297 68.483 68.868 -0.147 0.000 0.863 89 T HN 0.657 nan 8.240 nan 0.000 0.430 90 A N 1.043 123.771 122.820 -0.153 0.000 1.933 90 A HA -0.077 4.237 4.320 -0.010 0.000 0.218 90 A C 2.639 180.153 177.584 -0.117 0.000 1.175 90 A CA 1.913 53.888 52.037 -0.104 0.000 0.628 90 A CB -0.845 18.122 19.000 -0.056 0.000 0.814 90 A HN 0.430 nan 8.150 nan 0.000 0.444 91 S N -0.595 115.027 115.700 -0.132 0.000 2.368 91 S HA -0.117 4.347 4.470 -0.010 0.000 0.225 91 S C 1.922 176.405 174.600 -0.196 0.000 1.030 91 S CA 1.415 59.545 58.200 -0.118 0.000 0.999 91 S CB -0.378 62.762 63.200 -0.101 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.555 122.289 119.914 -0.301 0.000 2.307 92 V HA -0.207 3.907 4.120 -0.010 0.000 0.245 92 V C 1.889 177.773 176.094 -0.350 0.000 1.045 92 V CA 1.751 63.814 62.300 -0.395 0.000 1.024 92 V CB -0.925 30.614 31.823 -0.473 0.000 0.651 92 V HN 0.510 nan 8.190 nan 0.000 0.449 93 N N -0.908 117.634 118.700 -0.263 0.000 2.104 93 N HA -0.237 4.497 4.740 -0.010 0.000 0.190 93 N C 1.903 177.309 175.510 -0.173 0.000 1.024 93 N CA 1.591 54.519 53.050 -0.204 0.000 0.853 93 N CB -0.284 38.128 38.487 -0.124 0.000 1.008 93 N HN 0.509 nan 8.380 nan 0.000 0.424 94 c N 0.761 119.278 118.600 -0.139 0.000 2.457 94 c HA 0.140 4.704 4.570 -0.010 0.000 0.278 94 c C 2.869 176.848 174.090 -0.185 0.000 1.309 94 c CA 0.725 56.986 56.329 -0.114 0.000 1.735 94 c CB -1.127 41.352 42.510 -0.052 0.000 1.992 94 c HN 0.467 nan 8.230 nan 0.000 0.493 95 A N 0.290 123.018 122.820 -0.153 0.000 1.972 95 A HA -0.175 4.139 4.320 -0.010 0.000 0.219 95 A C 2.188 179.714 177.584 -0.097 0.000 1.169 95 A CA 1.716 53.738 52.037 -0.026 0.000 0.635 95 A CB -0.544 18.396 19.000 -0.100 0.000 0.810 95 A HN 0.755 nan 8.150 nan 0.000 0.446 96 K N -0.155 120.058 120.400 -0.312 0.000 2.097 96 K HA -0.136 4.178 4.320 -0.010 0.000 0.206 96 K C 2.010 178.586 176.600 -0.040 0.000 1.049 96 K CA 1.619 57.689 56.287 -0.361 0.000 0.933 96 K CB -0.141 31.944 32.500 -0.692 0.000 0.717 96 K HN 0.456 nan 8.250 nan 0.000 0.442 97 K N 0.689 121.035 120.400 -0.091 0.000 2.057 97 K HA -0.060 4.253 4.320 -0.010 0.000 0.206 97 K C 2.092 178.603 176.600 -0.148 0.000 1.050 97 K CA 1.151 57.414 56.287 -0.040 0.000 0.935 97 K CB -0.106 32.392 32.500 -0.002 0.000 0.715 97 K HN 0.084 nan 8.250 nan 0.000 0.439 98 I N 0.498 120.805 120.570 -0.439 0.000 2.179 98 I HA -0.253 3.911 4.170 -0.010 0.000 0.242 98 I C 2.305 178.286 176.117 -0.226 0.000 1.088 98 I CA 0.986 61.865 61.300 -0.701 0.000 1.357 98 I CB -0.262 37.099 38.000 -1.064 0.000 1.051 98 I HN -0.016 nan 8.210 nan 0.000 0.409 99 V N -0.074 119.873 119.914 0.055 0.000 2.970 99 V HA -0.148 3.966 4.120 -0.010 0.000 0.260 99 V C 1.995 178.189 176.094 0.166 0.000 1.100 99 V CA 1.774 64.186 62.300 0.187 0.000 1.122 99 V CB -0.086 31.987 31.823 0.417 0.000 0.721 99 V HN 0.358 nan 8.190 nan 0.000 0.483 100 S N 0.588 116.381 115.700 0.154 0.000 2.575 100 S HA -0.017 4.447 4.470 -0.010 0.000 0.215 100 S C 1.340 175.990 174.600 0.084 0.000 0.966 100 S CA 0.573 58.854 58.200 0.135 0.000 0.911 100 S CB -0.133 63.165 63.200 0.164 0.000 0.780 100 S HN 0.930 nan 8.310 nan 0.000 0.514 101 D N 0.673 121.109 120.400 0.061 0.000 2.349 101 D HA 0.175 4.809 4.640 -0.010 0.000 0.224 101 D C 1.313 177.628 176.300 0.026 0.000 1.029 101 D CA 0.858 54.892 54.000 0.057 0.000 0.879 101 D CB -0.198 40.660 40.800 0.097 0.000 0.906 101 D HN 0.374 nan 8.370 nan 0.000 0.528 102 G N 0.526 109.346 108.800 0.032 0.000 2.541 102 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.201 102 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.201 102 G C 0.940 175.859 174.900 0.031 0.000 1.026 102 G CA -0.028 45.087 45.100 0.025 0.000 0.687 102 G HN 0.282 nan 8.290 nan 0.000 0.492 103 N N 2.180 120.892 118.700 0.019 0.000 2.270 103 N HA 0.364 5.098 4.740 -0.010 0.000 0.198 103 N C 1.610 177.146 175.510 0.044 0.000 1.117 103 N CA 1.517 54.586 53.050 0.031 0.000 0.845 103 N CB 0.607 39.099 38.487 0.008 0.000 0.980 103 N HN 1.331 nan 8.380 nan 0.000 0.486 104 G N 1.933 110.762 108.800 0.050 0.000 2.582 104 G HA2 -0.355 3.598 3.960 -0.010 0.000 0.288 104 G HA3 -0.355 3.598 3.960 -0.010 0.000 0.288 104 G C 0.777 175.560 174.900 -0.195 0.000 1.247 104 G CA 0.389 45.511 45.100 0.037 0.000 0.972 104 G HN 0.270 nan 8.290 nan 0.000 0.557 105 M N 1.580 120.774 119.600 -0.678 0.000 2.659 105 M HA 0.052 4.526 4.480 -0.010 0.000 0.243 105 M C 1.950 178.127 176.300 -0.205 0.000 1.111 105 M CA 0.386 55.171 55.300 -0.858 0.000 1.070 105 M CB -0.303 30.848 32.600 -2.414 0.000 1.525 105 M HN 0.464 nan 8.290 nan 0.000 0.517 106 N N 1.059 119.790 118.700 0.051 0.000 2.520 106 N HA -0.071 4.663 4.740 -0.010 0.000 0.185 106 N C 1.643 177.237 175.510 0.140 0.000 1.068 106 N CA 1.007 54.221 53.050 0.274 0.000 0.911 106 N CB -0.011 38.612 38.487 0.226 0.000 0.961 106 N HN 0.358 nan 8.380 nan 0.000 0.446 107 A N 0.567 123.381 122.820 -0.009 0.000 1.978 107 A HA -0.121 4.193 4.320 -0.010 0.000 0.220 107 A C 0.770 178.212 177.584 -0.237 0.000 1.170 107 A CA 0.599 52.508 52.037 -0.213 0.000 0.636 107 A CB -0.303 18.379 19.000 -0.530 0.000 0.810 107 A HN 0.313 nan 8.150 nan 0.000 0.448 108 W N 0.534 121.838 121.300 0.007 0.000 2.367 108 W HA 0.359 5.013 4.660 -0.010 0.000 0.329 108 W C 0.690 177.289 176.519 0.134 0.000 1.066 108 W CA -0.789 56.593 57.345 0.061 0.000 1.435 108 W CB 0.766 30.246 29.460 0.033 0.000 1.296 108 W HN 0.014 nan 8.180 nan 0.000 0.401 109 V N 3.700 123.754 119.914 0.234 0.000 2.324 109 V HA -0.356 3.758 4.120 -0.010 0.000 0.250 109 V C 2.323 178.515 176.094 0.163 0.000 1.060 109 V CA 2.677 65.078 62.300 0.169 0.000 1.042 109 V CB -0.994 30.891 31.823 0.103 0.000 0.650 109 V HN 0.687 nan 8.190 nan 0.000 0.450 110 A N -1.229 121.706 122.820 0.192 0.000 1.969 110 A HA -0.259 4.055 4.320 -0.010 0.000 0.218 110 A C 1.932 179.597 177.584 0.136 0.000 1.169 110 A CA 1.695 53.808 52.037 0.126 0.000 0.635 110 A CB -0.800 18.295 19.000 0.158 0.000 0.810 110 A HN 0.779 nan 8.150 nan 0.000 0.445 111 W N 0.553 121.893 121.300 0.067 0.000 2.381 111 W HA -0.126 4.528 4.660 -0.011 0.000 0.301 111 W C 2.334 178.851 176.519 -0.002 0.000 1.205 111 W CA 1.739 59.080 57.345 -0.007 0.000 1.285 111 W CB -0.126 29.284 29.460 -0.082 0.000 1.133 111 W HN 0.259 nan 8.180 nan 0.000 0.521 112 R N 0.301 120.847 120.500 0.077 0.000 2.081 112 R HA -0.171 4.162 4.340 -0.010 0.000 0.235 112 R C 1.629 177.783 176.300 -0.243 0.000 1.131 112 R CA 1.836 57.842 56.100 -0.157 0.000 0.960 112 R CB -0.608 29.755 30.300 0.105 0.000 0.856 112 R HN 0.177 nan 8.270 nan 0.000 0.436 113 N N 0.088 118.702 118.700 -0.143 0.000 2.416 113 N HA -0.028 4.706 4.740 -0.010 0.000 0.177 113 N C 1.012 176.385 175.510 -0.228 0.000 1.036 113 N CA 0.853 53.809 53.050 -0.157 0.000 0.901 113 N CB 0.242 38.667 38.487 -0.102 0.000 0.976 113 N HN 0.295 nan 8.380 nan 0.000 0.444 114 R N -1.649 118.678 120.500 -0.288 0.000 2.469 114 R HA 0.326 4.660 4.340 -0.010 0.000 0.250 114 R C 0.863 177.019 176.300 -0.241 0.000 0.909 114 R CA 0.058 55.941 56.100 -0.361 0.000 1.050 114 R CB 0.539 30.416 30.300 -0.705 0.000 1.256 114 R HN 0.133 nan 8.270 nan 0.000 0.550 115 c N 0.458 118.851 118.600 -0.344 0.000 2.553 115 c HA 0.185 4.749 4.570 -0.010 0.000 0.447 115 c C 0.995 174.772 174.090 -0.521 0.000 1.351 115 c CA -0.442 55.695 56.329 -0.321 0.000 2.354 115 c CB 0.210 42.508 42.510 -0.354 0.000 2.905 115 c HN 0.248 nan 8.230 nan 0.000 0.554 116 K N 1.308 121.080 120.400 -1.047 0.000 2.472 116 K HA 0.304 4.618 4.320 -0.010 0.000 0.280 116 K C 1.117 177.494 176.600 -0.372 0.000 1.028 116 K CA 1.316 57.053 56.287 -0.918 0.000 1.045 116 K CB -0.181 31.563 32.500 -1.260 0.000 0.902 116 K HN 0.669 nan 8.250 nan 0.000 0.478 117 G N 2.460 111.150 108.800 -0.185 0.000 2.176 117 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.253 117 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.253 117 G C 0.164 175.033 174.900 -0.052 0.000 0.979 117 G CA 0.610 45.656 45.100 -0.091 0.000 0.641 117 G HN 0.861 nan 8.290 nan 0.000 0.530 118 T N -2.242 112.288 114.554 -0.040 0.000 2.923 118 T HA 0.552 4.896 4.350 -0.010 0.000 0.281 118 T C -0.112 174.625 174.700 0.061 0.000 0.995 118 T CA 0.228 62.340 62.100 0.019 0.000 0.985 118 T CB 2.049 70.954 68.868 0.061 0.000 1.114 118 T HN 0.087 nan 8.240 nan 0.000 0.548 119 D N 1.302 121.742 120.400 0.066 0.000 2.545 119 D HA 0.113 4.747 4.640 -0.010 0.000 0.227 119 D C 1.605 177.984 176.300 0.130 0.000 1.150 119 D CA -0.388 53.654 54.000 0.069 0.000 1.046 119 D CB -0.372 40.443 40.800 0.026 0.000 1.098 119 D HN 0.517 nan 8.370 nan 0.000 0.502 120 V N 1.296 121.332 119.914 0.203 0.000 2.759 120 V HA -0.169 3.945 4.120 -0.010 0.000 0.256 120 V C 2.015 178.304 176.094 0.325 0.000 1.080 120 V CA 1.096 63.614 62.300 0.363 0.000 1.101 120 V CB -0.463 31.549 31.823 0.315 0.000 0.698 120 V HN 0.428 nan 8.190 nan 0.000 0.477 121 Q N 1.308 121.217 119.800 0.181 0.000 2.226 121 Q HA -0.176 4.158 4.340 -0.010 0.000 0.204 121 Q C 2.201 178.258 176.000 0.095 0.000 0.975 121 Q CA 2.070 57.955 55.803 0.137 0.000 0.866 121 Q CB -0.385 28.403 28.738 0.084 0.000 0.915 121 Q HN 0.755 nan 8.270 nan 0.000 0.440 122 A N -0.233 122.597 122.820 0.018 0.000 1.986 122 A HA -0.190 4.124 4.320 -0.010 0.000 0.220 122 A C 1.627 179.099 177.584 -0.186 0.000 1.171 122 A CA 1.284 53.244 52.037 -0.130 0.000 0.640 122 A CB -1.250 17.600 19.000 -0.250 0.000 0.811 122 A HN 0.584 nan 8.150 nan 0.000 0.451 123 W N 0.118 121.458 121.300 0.067 0.000 2.468 123 W HA 0.019 4.672 4.660 -0.012 0.000 0.262 123 W C 1.572 178.124 176.519 0.055 0.000 1.241 123 W CA 0.988 58.378 57.345 0.075 0.000 1.232 123 W CB -0.180 29.339 29.460 0.098 0.000 1.124 123 W HN 0.518 nan 8.180 nan 0.000 0.597 124 I N -2.019 118.670 120.570 0.198 0.000 4.009 124 I HA 0.330 4.494 4.170 -0.010 0.000 0.331 124 I C 0.962 177.119 176.117 0.066 0.000 1.462 124 I CA -0.667 60.709 61.300 0.127 0.000 1.117 124 I CB -0.409 37.663 38.000 0.121 0.000 1.091 124 I HN -0.295 nan 8.210 nan 0.000 0.410 125 R N 2.168 122.690 120.500 0.036 0.000 2.570 125 R HA 0.316 4.650 4.340 -0.010 0.000 0.277 125 R C 1.264 177.569 176.300 0.008 0.000 1.039 125 R CA 1.450 57.554 56.100 0.008 0.000 1.065 125 R CB 0.410 30.694 30.300 -0.026 0.000 0.964 125 R HN 0.553 nan 8.270 nan 0.000 0.428 126 G N 2.699 111.504 108.800 0.008 0.000 2.225 126 G HA2 -0.311 3.643 3.960 -0.010 0.000 0.254 126 G HA3 -0.311 3.643 3.960 -0.010 0.000 0.254 126 G C 0.076 174.984 174.900 0.013 0.000 0.988 126 G CA 0.162 45.267 45.100 0.008 0.000 0.625 126 G HN 0.699 nan 8.290 nan 0.000 0.527 127 c N 1.001 119.613 118.600 0.020 0.000 2.593 127 c HA 0.547 5.111 4.570 -0.010 0.000 0.409 127 c C 1.371 175.471 174.090 0.016 0.000 1.304 127 c CA -0.438 55.903 56.329 0.020 0.000 2.007 127 c CB 0.620 43.145 42.510 0.025 0.000 2.614 127 c HN 0.497 nan 8.230 nan 0.000 0.585 128 R N 2.740 123.248 120.500 0.012 0.000 3.266 128 R HA 0.437 4.770 4.340 -0.010 0.000 0.224 128 R C -0.610 175.695 176.300 0.009 0.000 1.525 128 R CA 0.014 56.120 56.100 0.010 0.000 1.364 128 R CB -0.368 29.936 30.300 0.007 0.000 1.276 128 R HN 0.678 nan 8.270 nan 0.000 0.660 129 L N 0.000 121.230 121.223 0.012 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.847 54.840 0.011 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502