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 8lyz_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 0.000 176.619 176.600 0.031 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.411 32.500 -0.149 0.000 1.064 2 V N 4.735 124.648 119.914 -0.002 0.000 2.313 2 V HA 0.410 4.523 4.120 -0.011 0.000 0.278 2 V C -0.329 175.796 176.094 0.053 0.000 1.017 2 V CA -0.611 61.748 62.300 0.098 0.000 0.823 2 V CB 0.333 32.208 31.823 0.086 0.000 1.010 2 V HN 0.569 nan 8.190 nan 0.000 0.443 3 F N 2.438 122.421 119.950 0.055 0.000 2.444 3 F HA 0.534 5.063 4.527 0.003 0.000 0.331 3 F C 1.332 177.073 175.800 -0.099 0.000 1.167 3 F CA 0.652 58.618 58.000 -0.056 0.000 1.262 3 F CB 0.784 39.689 39.000 -0.158 0.000 1.196 3 F HN 0.520 nan 8.300 nan 0.000 0.583 4 G N 1.701 110.527 108.800 0.043 0.000 2.400 4 G HA2 0.280 4.233 3.960 -0.011 0.000 0.301 4 G HA3 0.280 4.233 3.960 -0.011 0.000 0.301 4 G C 0.637 175.391 174.900 -0.242 0.000 1.154 4 G CA -0.598 44.488 45.100 -0.023 0.000 0.852 4 G HN 0.774 nan 8.290 nan 0.000 0.511 5 R N 0.739 121.101 120.500 -0.230 0.000 2.206 5 R HA -0.255 4.078 4.340 -0.011 0.000 0.240 5 R C 2.475 178.677 176.300 -0.163 0.000 1.117 5 R CA 2.730 58.690 56.100 -0.233 0.000 0.915 5 R CB -0.857 29.524 30.300 0.134 0.000 0.888 5 R HN 0.598 nan 8.270 nan 0.000 0.432 6 c N 0.185 118.762 118.600 -0.039 0.000 2.388 6 c HA -0.135 4.428 4.570 -0.011 0.000 0.277 6 c C 2.606 176.683 174.090 -0.021 0.000 1.210 6 c CA 1.281 57.603 56.329 -0.012 0.000 1.743 6 c CB -1.119 41.401 42.510 0.015 0.000 2.047 6 c HN 0.681 nan 8.230 nan 0.000 0.458 7 E N 0.039 120.240 120.200 0.002 0.000 2.130 7 E HA -0.269 4.074 4.350 -0.011 0.000 0.196 7 E C 1.958 178.623 176.600 0.109 0.000 0.998 7 E CA 1.268 57.714 56.400 0.077 0.000 0.806 7 E CB -0.182 29.598 29.700 0.134 0.000 0.738 7 E HN 0.554 nan 8.360 nan 0.000 0.459 8 L N 0.345 121.547 121.223 -0.034 0.000 2.109 8 L HA 0.013 4.346 4.340 -0.011 0.000 0.207 8 L C 2.167 178.881 176.870 -0.260 0.000 1.086 8 L CA 1.885 56.505 54.840 -0.367 0.000 0.760 8 L CB -0.613 41.064 42.059 -0.637 0.000 0.910 8 L HN 0.133 nan 8.230 nan 0.000 0.437 9 A N -0.007 122.716 122.820 -0.162 0.000 1.851 9 A HA -0.186 4.127 4.320 -0.011 0.000 0.216 9 A C 2.488 180.040 177.584 -0.054 0.000 1.195 9 A CA 2.205 54.197 52.037 -0.076 0.000 0.622 9 A CB -1.442 17.549 19.000 -0.014 0.000 0.831 9 A HN 0.563 nan 8.150 nan 0.000 0.444 10 A N -0.526 122.277 122.820 -0.028 0.000 1.948 10 A HA 0.051 4.364 4.320 -0.011 0.000 0.220 10 A C 2.438 180.019 177.584 -0.006 0.000 1.177 10 A CA 2.556 54.589 52.037 -0.006 0.000 0.636 10 A CB -0.901 18.108 19.000 0.015 0.000 0.815 10 A HN 1.162 nan 8.150 nan 0.000 0.449 11 A N -1.288 121.521 122.820 -0.019 0.000 1.935 11 A HA 0.139 4.452 4.320 -0.011 0.000 0.214 11 A C 2.197 179.783 177.584 0.003 0.000 1.178 11 A CA 1.286 53.335 52.037 0.020 0.000 0.640 11 A CB -0.388 18.598 19.000 -0.023 0.000 0.825 11 A HN 0.484 nan 8.150 nan 0.000 0.447 12 M N -0.732 118.786 119.600 -0.136 0.000 2.229 12 M HA -0.110 4.363 4.480 -0.011 0.000 0.264 12 M C 2.227 178.447 176.300 -0.134 0.000 1.063 12 M CA 1.390 56.566 55.300 -0.207 0.000 1.114 12 M CB -0.213 32.223 32.600 -0.273 0.000 1.387 12 M HN 0.364 nan 8.290 nan 0.000 0.420 13 K N 0.073 120.429 120.400 -0.075 0.000 2.001 13 K HA -0.136 4.177 4.320 -0.011 0.000 0.208 13 K C 2.206 178.778 176.600 -0.046 0.000 1.048 13 K CA 1.101 57.361 56.287 -0.045 0.000 0.932 13 K CB -0.074 32.416 32.500 -0.017 0.000 0.715 13 K HN 0.156 nan 8.250 nan 0.000 0.437 14 R N 0.302 120.781 120.500 -0.036 0.000 2.117 14 R HA -0.142 4.191 4.340 -0.011 0.000 0.243 14 R C 1.149 177.339 176.300 -0.183 0.000 1.143 14 R CA 1.575 57.624 56.100 -0.086 0.000 0.968 14 R CB -0.401 29.858 30.300 -0.068 0.000 0.863 14 R HN 0.360 nan 8.270 nan 0.000 0.444 15 H N -1.230 117.761 119.070 -0.133 0.000 2.669 15 H HA 0.142 4.691 4.556 -0.013 0.000 0.297 15 H C 1.047 176.246 175.328 -0.216 0.000 1.071 15 H CA 0.648 56.593 56.048 -0.172 0.000 1.182 15 H CB 0.017 29.648 29.762 -0.218 0.000 1.343 15 H HN 0.531 nan 8.280 nan 0.000 0.582 16 G N 0.125 108.866 108.800 -0.097 0.000 2.189 16 G HA2 -0.330 3.624 3.960 -0.011 0.000 0.267 16 G HA3 -0.330 3.624 3.960 -0.011 0.000 0.267 16 G C 1.055 175.890 174.900 -0.109 0.000 0.975 16 G CA 0.536 45.580 45.100 -0.093 0.000 0.644 16 G HN 0.493 nan 8.290 nan 0.000 0.537 17 L N 0.342 121.428 121.223 -0.229 0.000 2.492 17 L HA 0.156 4.489 4.340 -0.011 0.000 0.223 17 L C 1.239 178.063 176.870 -0.076 0.000 1.132 17 L CA 0.334 54.959 54.840 -0.359 0.000 0.850 17 L CB -0.019 41.522 42.059 -0.863 0.000 0.966 17 L HN 0.241 nan 8.230 nan 0.000 0.454 18 D N 1.033 121.451 120.400 0.029 0.000 2.401 18 D HA -0.041 4.592 4.640 -0.011 0.000 0.254 18 D C 0.406 176.821 176.300 0.191 0.000 1.192 18 D CA 0.306 54.392 54.000 0.143 0.000 0.885 18 D CB 0.255 41.103 40.800 0.082 0.000 1.147 18 D HN 0.126 nan 8.370 nan 0.000 0.478 19 N N 1.719 120.579 118.700 0.267 0.000 2.708 19 N HA -0.319 4.414 4.740 -0.011 0.000 0.251 19 N C -0.787 174.853 175.510 0.217 0.000 1.123 19 N CA 0.438 53.617 53.050 0.215 0.000 0.739 19 N CB -1.626 36.926 38.487 0.109 0.000 1.113 19 N HN 0.470 nan 8.380 nan 0.000 0.561 20 Y N 1.528 121.971 120.300 0.238 0.000 2.526 20 Y HA 0.137 4.681 4.550 -0.010 0.000 0.330 20 Y C 1.220 177.289 175.900 0.281 0.000 1.156 20 Y CA -0.042 58.175 58.100 0.195 0.000 1.419 20 Y CB 0.456 38.990 38.460 0.122 0.000 1.250 20 Y HN 0.049 nan 8.280 nan 0.000 0.540 21 R N 3.851 124.089 120.500 -0.437 0.000 3.932 21 R HA -0.221 4.112 4.340 -0.011 0.000 0.318 21 R C 0.949 177.159 176.300 -0.151 0.000 1.219 21 R CA 1.125 57.081 56.100 -0.241 0.000 0.889 21 R CB -2.032 28.237 30.300 -0.052 0.000 1.309 21 R HN 1.504 nan 8.270 nan 0.000 0.537 22 G N -1.566 107.164 108.800 -0.117 0.000 2.141 22 G HA2 -0.349 3.604 3.960 -0.011 0.000 0.242 22 G HA3 -0.349 3.604 3.960 -0.011 0.000 0.242 22 G C -0.336 174.384 174.900 -0.300 0.000 0.982 22 G CA 0.312 45.288 45.100 -0.208 0.000 0.662 22 G HN 0.325 nan 8.290 nan 0.000 0.527 23 Y N 1.577 121.900 120.300 0.039 0.000 2.353 23 Y HA 0.603 5.147 4.550 -0.011 0.000 0.340 23 Y C 1.058 177.021 175.900 0.105 0.000 0.972 23 Y CA -0.256 57.823 58.100 -0.035 0.000 1.157 23 Y CB 1.519 39.770 38.460 -0.349 0.000 1.157 23 Y HN 0.301 nan 8.280 nan 0.000 0.495 24 S N 3.890 119.712 115.700 0.204 0.000 2.559 24 S HA -0.074 4.389 4.470 -0.011 0.000 0.282 24 S C 1.488 176.274 174.600 0.310 0.000 1.336 24 S CA -0.458 57.870 58.200 0.214 0.000 1.037 24 S CB 0.448 63.748 63.200 0.166 0.000 0.853 24 S HN 0.932 nan 8.310 nan 0.000 0.523 25 L N 3.963 125.372 121.223 0.309 0.000 2.051 25 L HA -0.091 4.242 4.340 -0.011 0.000 0.214 25 L C 2.444 179.494 176.870 0.299 0.000 1.076 25 L CA 2.128 57.169 54.840 0.335 0.000 0.758 25 L CB -1.280 40.888 42.059 0.182 0.000 0.890 25 L HN 1.003 nan 8.230 nan 0.000 0.433 26 G N -0.907 108.037 108.800 0.240 0.000 2.432 26 G HA2 -0.321 3.632 3.960 -0.011 0.000 0.219 26 G HA3 -0.321 3.632 3.960 -0.011 0.000 0.219 26 G C 1.220 176.244 174.900 0.207 0.000 1.135 26 G CA 1.063 46.316 45.100 0.255 0.000 0.767 26 G HN 0.478 nan 8.290 nan 0.000 0.550 27 N N -0.379 118.413 118.700 0.155 0.000 2.166 27 N HA -0.107 4.626 4.740 -0.011 0.000 0.186 27 N C 1.832 177.261 175.510 -0.135 0.000 1.019 27 N CA 1.317 54.414 53.050 0.078 0.000 0.856 27 N CB -0.198 38.282 38.487 -0.011 0.000 0.993 27 N HN 0.636 nan 8.380 nan 0.000 0.426 28 W N -0.204 121.060 121.300 -0.061 0.000 2.476 28 W HA 0.048 4.702 4.660 -0.011 0.000 0.281 28 W C 1.921 178.321 176.519 -0.198 0.000 1.230 28 W CA -0.040 57.185 57.345 -0.199 0.000 1.287 28 W CB -0.392 28.949 29.460 -0.199 0.000 1.108 28 W HN -0.141 nan 8.180 nan 0.000 0.567 29 V N -0.491 119.466 119.914 0.072 0.000 2.453 29 V HA -0.290 3.823 4.120 -0.011 0.000 0.247 29 V C 2.166 178.099 176.094 -0.268 0.000 1.048 29 V CA 1.600 63.883 62.300 -0.027 0.000 1.049 29 V CB -1.059 30.782 31.823 0.029 0.000 0.672 29 V HN 0.406 nan 8.190 nan 0.000 0.457 30 c N 0.716 119.045 118.600 -0.451 0.000 2.436 30 c HA -0.142 4.421 4.570 -0.011 0.000 0.277 30 c C 3.128 177.001 174.090 -0.362 0.000 1.241 30 c CA 1.137 56.984 56.329 -0.803 0.000 1.721 30 c CB -1.171 41.105 42.510 -0.390 0.000 2.043 30 c HN 0.571 nan 8.230 nan 0.000 0.472 31 A N 0.313 123.072 122.820 -0.103 0.000 1.908 31 A HA 0.063 4.376 4.320 -0.011 0.000 0.218 31 A C 2.459 179.997 177.584 -0.077 0.000 1.181 31 A CA 2.415 54.443 52.037 -0.016 0.000 0.627 31 A CB -1.187 17.695 19.000 -0.197 0.000 0.818 31 A HN 0.923 nan 8.150 nan 0.000 0.445 32 A N -0.166 122.580 122.820 -0.123 0.000 1.969 32 A HA -0.086 4.227 4.320 -0.011 0.000 0.218 32 A C 2.029 179.484 177.584 -0.214 0.000 1.169 32 A CA 2.251 54.249 52.037 -0.065 0.000 0.635 32 A CB -0.364 18.666 19.000 0.050 0.000 0.810 32 A HN 0.529 nan 8.150 nan 0.000 0.445 33 K N -0.082 119.999 120.400 -0.532 0.000 1.985 33 K HA -0.062 4.251 4.320 -0.011 0.000 0.210 33 K C 1.370 177.505 176.600 -0.775 0.000 1.047 33 K CA 1.971 57.532 56.287 -1.210 0.000 0.932 33 K CB -0.814 30.727 32.500 -1.599 0.000 0.716 33 K HN 0.396 nan 8.250 nan 0.000 0.439 34 F N 0.578 120.335 119.950 -0.321 0.000 2.699 34 F HA 0.031 4.553 4.527 -0.009 0.000 0.298 34 F C 2.147 177.904 175.800 -0.073 0.000 1.154 34 F CA 0.533 58.441 58.000 -0.154 0.000 1.457 34 F CB 0.143 39.085 39.000 -0.095 0.000 1.106 34 F HN 0.290 nan 8.300 nan 0.000 0.585 35 E N -0.319 119.931 120.200 0.083 0.000 2.132 35 E HA -0.076 4.267 4.350 -0.011 0.000 0.193 35 E C 1.712 178.347 176.600 0.060 0.000 0.951 35 E CA 1.098 57.566 56.400 0.114 0.000 0.843 35 E CB 0.237 30.039 29.700 0.170 0.000 0.807 35 E HN 0.247 nan 8.360 nan 0.000 0.467 36 S N -1.043 114.654 115.700 -0.005 0.000 2.787 36 S HA 0.143 4.606 4.470 -0.011 0.000 0.255 36 S C 0.304 174.866 174.600 -0.062 0.000 1.051 36 S CA -0.329 57.867 58.200 -0.007 0.000 1.124 36 S CB 0.200 63.429 63.200 0.048 0.000 1.104 36 S HN 0.302 nan 8.310 nan 0.000 0.623 37 N N 1.119 119.685 118.700 -0.222 0.000 2.727 37 N HA -0.205 4.529 4.740 -0.011 0.000 0.249 37 N C -0.762 174.630 175.510 -0.198 0.000 1.048 37 N CA 0.812 53.643 53.050 -0.365 0.000 0.714 37 N CB -0.925 37.466 38.487 -0.159 0.000 0.959 37 N HN 0.469 nan 8.380 nan 0.000 0.544 38 F N -2.146 117.793 119.950 -0.018 0.000 2.871 38 F HA -0.244 4.276 4.527 -0.012 0.000 0.326 38 F C 0.837 176.709 175.800 0.119 0.000 0.675 38 F CA 1.073 59.097 58.000 0.041 0.000 1.188 38 F CB -2.216 36.825 39.000 0.069 0.000 1.567 38 F HN 0.392 nan 8.300 nan 0.000 0.325 39 N N 0.677 119.511 118.700 0.222 0.000 2.462 39 N HA 0.239 4.973 4.740 -0.011 0.000 0.242 39 N C 1.319 176.918 175.510 0.149 0.000 1.010 39 N CA 0.708 53.857 53.050 0.166 0.000 0.939 39 N CB 0.805 39.349 38.487 0.095 0.000 1.127 39 N HN 0.266 nan 8.380 nan 0.000 0.509 40 T N 0.797 115.458 114.554 0.179 0.000 2.977 40 T HA -0.139 4.204 4.350 -0.011 0.000 0.271 40 T C 1.217 175.988 174.700 0.118 0.000 1.105 40 T CA 1.091 63.282 62.100 0.151 0.000 1.116 40 T CB 0.031 69.008 68.868 0.181 0.000 0.878 40 T HN 0.553 nan 8.240 nan 0.000 0.509 41 Q N 0.540 120.400 119.800 0.099 0.000 2.425 41 Q HA 0.417 4.750 4.340 -0.011 0.000 0.204 41 Q C 1.020 177.060 176.000 0.067 0.000 0.933 41 Q CA -0.035 55.817 55.803 0.082 0.000 0.939 41 Q CB 0.084 28.861 28.738 0.064 0.000 1.044 41 Q HN 0.736 nan 8.270 nan 0.000 0.513 42 A N 1.788 124.645 122.820 0.062 0.000 2.565 42 A HA 0.195 4.509 4.320 -0.011 0.000 0.237 42 A C 0.434 178.017 177.584 -0.002 0.000 1.053 42 A CA 0.590 52.646 52.037 0.032 0.000 0.755 42 A CB 0.064 19.089 19.000 0.042 0.000 0.980 42 A HN 0.254 nan 8.150 nan 0.000 0.506 43 T N 0.052 114.570 114.554 -0.059 0.000 2.900 43 T HA 0.711 5.054 4.350 -0.011 0.000 0.303 43 T C -0.895 173.718 174.700 -0.145 0.000 1.142 43 T CA -1.008 60.979 62.100 -0.187 0.000 1.007 43 T CB 1.467 70.199 68.868 -0.227 0.000 1.156 43 T HN 0.672 nan 8.240 nan 0.000 0.490 44 N N -0.118 118.464 118.700 -0.195 0.000 2.493 44 N HA 0.440 5.173 4.740 -0.011 0.000 0.279 44 N C -1.416 174.021 175.510 -0.122 0.000 1.082 44 N CA -0.757 52.224 53.050 -0.116 0.000 0.963 44 N CB 2.329 40.781 38.487 -0.058 0.000 1.627 44 N HN 0.646 nan 8.380 nan 0.000 0.499 45 R N 1.463 121.913 120.500 -0.084 0.000 2.308 45 R HA 0.395 4.729 4.340 -0.011 0.000 0.305 45 R C -0.686 175.596 176.300 -0.030 0.000 1.053 45 R CA -0.218 55.848 56.100 -0.058 0.000 0.957 45 R CB 0.371 30.646 30.300 -0.042 0.000 1.022 45 R HN 0.591 nan 8.270 nan 0.000 0.461 46 N N -0.330 118.359 118.700 -0.018 0.000 2.502 46 N HA 0.161 4.894 4.740 -0.011 0.000 0.280 46 N C 0.554 176.061 175.510 -0.005 0.000 1.223 46 N CA -0.466 52.582 53.050 -0.003 0.000 0.966 46 N CB 1.217 39.710 38.487 0.010 0.000 1.203 46 N HN 0.629 nan 8.380 nan 0.000 0.565 47 T N -3.089 111.464 114.554 -0.001 0.000 3.007 47 T HA -0.137 4.206 4.350 -0.011 0.000 0.270 47 T C 0.788 175.483 174.700 -0.008 0.000 1.107 47 T CA 0.924 63.022 62.100 -0.003 0.000 1.118 47 T CB -0.297 68.571 68.868 0.000 0.000 0.889 47 T HN 0.670 nan 8.240 nan 0.000 0.506 48 D N 0.612 121.007 120.400 -0.009 0.000 2.328 48 D HA 0.243 4.877 4.640 -0.011 0.000 0.221 48 D C 1.606 177.887 176.300 -0.032 0.000 1.072 48 D CA 0.527 54.515 54.000 -0.020 0.000 0.850 48 D CB -0.350 40.438 40.800 -0.020 0.000 0.922 48 D HN 0.546 nan 8.370 nan 0.000 0.516 49 G N 0.659 109.446 108.800 -0.022 0.000 2.254 49 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.225 49 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.225 49 G C 0.450 175.344 174.900 -0.011 0.000 1.003 49 G CA 0.339 45.427 45.100 -0.020 0.000 0.622 49 G HN 0.804 nan 8.290 nan 0.000 0.507 50 S N 0.178 115.870 115.700 -0.015 0.000 2.580 50 S HA 0.604 5.067 4.470 -0.011 0.000 0.266 50 S C 0.131 174.748 174.600 0.027 0.000 1.354 50 S CA 1.428 59.635 58.200 0.012 0.000 1.008 50 S CB 1.500 64.700 63.200 -0.000 0.000 0.898 50 S HN 0.876 nan 8.310 nan 0.000 0.555 51 T N 1.827 116.427 114.554 0.077 0.000 2.909 51 T HA 0.485 4.828 4.350 -0.011 0.000 0.299 51 T C -1.743 172.928 174.700 -0.049 0.000 1.073 51 T CA -0.679 61.388 62.100 -0.055 0.000 0.999 51 T CB 1.566 70.367 68.868 -0.111 0.000 1.098 51 T HN 0.683 nan 8.240 nan 0.000 0.477 52 D N 1.139 121.395 120.400 -0.238 0.000 2.192 52 D HA 0.536 5.169 4.640 -0.011 0.000 0.246 52 D C -1.089 175.026 176.300 -0.308 0.000 1.042 52 D CA 0.023 53.972 54.000 -0.085 0.000 0.847 52 D CB 1.001 41.788 40.800 -0.022 0.000 1.186 52 D HN 0.411 nan 8.370 nan 0.000 0.461 53 Y N 0.351 120.699 120.300 0.080 0.000 2.442 53 Y HA 0.552 5.094 4.550 -0.013 0.000 0.344 53 Y C 1.026 176.979 175.900 0.087 0.000 0.976 53 Y CA -0.707 57.440 58.100 0.078 0.000 1.040 53 Y CB 2.287 40.791 38.460 0.072 0.000 1.228 53 Y HN 0.619 nan 8.280 nan 0.000 0.451 54 G N 1.616 110.551 108.800 0.225 0.000 2.681 54 G HA2 -0.298 3.656 3.960 -0.011 0.000 0.220 54 G HA3 -0.298 3.656 3.960 -0.011 0.000 0.220 54 G C 0.396 175.375 174.900 0.132 0.000 1.353 54 G CA -0.051 45.146 45.100 0.162 0.000 0.872 54 G HN 0.761 nan 8.290 nan 0.000 0.557 55 I N -1.087 119.547 120.570 0.107 0.000 2.248 55 I HA -0.077 4.086 4.170 -0.011 0.000 0.248 55 I C 2.191 178.365 176.117 0.094 0.000 1.107 55 I CA 1.889 63.240 61.300 0.085 0.000 1.373 55 I CB -0.076 37.931 38.000 0.012 0.000 1.055 55 I HN 0.388 nan 8.210 nan 0.000 0.418 56 L N 0.398 121.704 121.223 0.138 0.000 2.728 56 L HA 0.245 4.578 4.340 -0.011 0.000 0.238 56 L C 0.420 177.622 176.870 0.554 0.000 1.143 56 L CA 0.297 55.295 54.840 0.264 0.000 0.937 56 L CB -0.663 41.517 42.059 0.200 0.000 1.225 56 L HN 0.265 nan 8.230 nan 0.000 0.507 57 Q N 0.718 120.705 119.800 0.312 0.000 2.431 57 Q HA -0.226 4.107 4.340 -0.011 0.000 0.344 57 Q C 0.071 176.177 176.000 0.176 0.000 1.384 57 Q CA 0.793 56.736 55.803 0.233 0.000 0.984 57 Q CB -1.751 27.101 28.738 0.190 0.000 1.204 57 Q HN 0.419 nan 8.270 nan 0.000 0.392 58 I N 0.773 121.471 120.570 0.212 0.000 2.618 58 I HA 0.009 4.172 4.170 -0.011 0.000 0.284 58 I C 1.405 177.693 176.117 0.286 0.000 1.146 58 I CA 0.168 61.555 61.300 0.145 0.000 1.425 58 I CB 0.334 38.426 38.000 0.154 0.000 1.383 58 I HN 0.182 nan 8.210 nan 0.000 0.562 59 N N 3.511 122.418 118.700 0.344 0.000 2.525 59 N HA 0.023 4.757 4.740 -0.011 0.000 0.271 59 N C 0.880 176.618 175.510 0.380 0.000 1.194 59 N CA -0.078 53.201 53.050 0.382 0.000 0.964 59 N CB 1.168 39.891 38.487 0.393 0.000 1.126 59 N HN 0.726 nan 8.380 nan 0.000 0.452 60 S N 2.368 118.229 115.700 0.268 0.000 2.593 60 S HA -0.004 4.459 4.470 -0.011 0.000 0.217 60 S C 1.563 176.136 174.600 -0.045 0.000 0.966 60 S CA 0.001 58.277 58.200 0.127 0.000 0.914 60 S CB 0.115 63.416 63.200 0.167 0.000 0.776 60 S HN 0.695 nan 8.310 nan 0.000 0.523 61 R N -0.282 120.128 120.500 -0.150 0.000 2.200 61 R HA 0.131 4.464 4.340 -0.011 0.000 0.208 61 R C 0.861 176.713 176.300 -0.747 0.000 1.033 61 R CA 1.229 57.024 56.100 -0.507 0.000 1.000 61 R CB -0.038 29.840 30.300 -0.703 0.000 0.906 61 R HN 0.620 nan 8.270 nan 0.000 0.462 62 W N -2.939 118.156 121.300 -0.341 0.000 4.084 62 W HA 0.309 4.962 4.660 -0.012 0.000 0.203 62 W C 1.231 177.260 176.519 -0.817 0.000 1.101 62 W CA -0.773 56.155 57.345 -0.696 0.000 1.673 62 W CB -0.414 28.327 29.460 -1.199 0.000 0.705 62 W HN -0.074 nan 8.180 nan 0.000 0.897 63 W N 1.228 122.656 121.300 0.213 0.000 2.494 63 W HA 0.201 4.854 4.660 -0.011 0.000 0.286 63 W C 0.882 177.428 176.519 0.045 0.000 1.218 63 W CA 0.762 58.171 57.345 0.107 0.000 1.313 63 W CB -0.302 29.208 29.460 0.083 0.000 1.105 63 W HN -0.245 nan 8.180 nan 0.000 0.561 64 c N -1.163 117.558 118.600 0.201 0.000 2.994 64 c HA 0.495 5.058 4.570 -0.011 0.000 0.305 64 c C -0.520 173.550 174.090 -0.033 0.000 1.251 64 c CA -1.410 54.953 56.329 0.057 0.000 1.478 64 c CB 0.824 43.327 42.510 -0.011 0.000 1.922 64 c HN 0.275 nan 8.230 nan 0.000 0.472 65 N N 1.350 120.012 118.700 -0.063 0.000 2.434 65 N HA 0.321 5.054 4.740 -0.011 0.000 0.272 65 N C -0.406 175.027 175.510 -0.130 0.000 1.040 65 N CA -0.004 52.997 53.050 -0.081 0.000 0.956 65 N CB 1.074 39.527 38.487 -0.055 0.000 1.108 65 N HN 0.930 nan 8.380 nan 0.000 0.481 66 D N 2.543 122.875 120.400 -0.115 0.000 2.535 66 D HA 0.150 4.783 4.640 -0.011 0.000 0.229 66 D C 1.072 177.356 176.300 -0.026 0.000 1.238 66 D CA -0.055 53.885 54.000 -0.100 0.000 0.824 66 D CB -0.224 40.523 40.800 -0.089 0.000 1.045 66 D HN 0.790 nan 8.370 nan 0.000 0.500 67 G N 2.296 111.077 108.800 -0.032 0.000 2.186 67 G HA2 -0.404 3.549 3.960 -0.011 0.000 0.266 67 G HA3 -0.404 3.549 3.960 -0.011 0.000 0.266 67 G C 0.872 175.765 174.900 -0.011 0.000 0.982 67 G CA 0.798 45.886 45.100 -0.020 0.000 0.670 67 G HN 0.678 nan 8.290 nan 0.000 0.533 68 R N -1.168 119.331 120.500 -0.001 0.000 2.592 68 R HA 0.402 4.735 4.340 -0.011 0.000 0.439 68 R C -0.415 175.881 176.300 -0.006 0.000 0.995 68 R CA 0.260 56.360 56.100 0.001 0.000 1.141 68 R CB 0.026 30.337 30.300 0.019 0.000 1.495 68 R HN 0.164 nan 8.270 nan 0.000 0.579 69 T N 2.030 116.571 114.554 -0.022 0.000 2.912 69 T HA 0.258 4.602 4.350 -0.011 0.000 0.326 69 T C -2.159 172.490 174.700 -0.085 0.000 1.080 69 T CA -1.654 60.416 62.100 -0.051 0.000 1.000 69 T CB 1.890 70.731 68.868 -0.046 0.000 1.008 69 T HN -0.089 nan 8.240 nan 0.000 0.473 70 P HA -0.124 nan 4.420 nan 0.000 0.215 70 P C 1.919 179.144 177.300 -0.125 0.000 1.157 70 P CA 1.019 64.064 63.100 -0.091 0.000 0.874 70 P CB -0.040 31.616 31.700 -0.073 0.000 0.790 71 G N -0.592 108.106 108.800 -0.170 0.000 2.475 71 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.220 71 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.220 71 G C 0.683 175.434 174.900 -0.249 0.000 1.125 71 G CA 0.292 45.255 45.100 -0.230 0.000 0.755 71 G HN 0.263 nan 8.290 nan 0.000 0.565 72 S N 0.625 116.182 115.700 -0.239 0.000 3.332 72 S HA 0.023 4.486 4.470 -0.011 0.000 0.395 72 S C 0.561 175.056 174.600 -0.175 0.000 1.180 72 S CA 0.548 58.612 58.200 -0.227 0.000 0.985 72 S CB 0.065 63.177 63.200 -0.147 0.000 0.694 72 S HN 0.433 nan 8.310 nan 0.000 0.502 73 R N 2.477 122.860 120.500 -0.197 0.000 2.637 73 R HA 0.367 4.700 4.340 -0.011 0.000 0.291 73 R C -0.251 175.983 176.300 -0.110 0.000 0.963 73 R CA -0.734 55.291 56.100 -0.125 0.000 0.901 73 R CB 0.950 31.190 30.300 -0.100 0.000 1.160 73 R HN 0.463 nan 8.270 nan 0.000 0.457 74 N N 3.602 122.268 118.700 -0.057 0.000 2.886 74 N HA 0.067 4.800 4.740 -0.011 0.000 0.285 74 N C 0.351 175.881 175.510 0.032 0.000 1.706 74 N CA -0.103 52.939 53.050 -0.013 0.000 0.904 74 N CB 0.503 38.983 38.487 -0.012 0.000 1.224 74 N HN 0.517 nan 8.380 nan 0.000 0.488 75 L N -0.111 121.130 121.223 0.030 0.000 2.265 75 L HA -0.107 4.226 4.340 -0.011 0.000 0.215 75 L C 1.374 178.375 176.870 0.218 0.000 1.117 75 L CA 0.970 55.871 54.840 0.101 0.000 0.782 75 L CB -1.206 40.875 42.059 0.037 0.000 0.914 75 L HN 0.579 nan 8.230 nan 0.000 0.441 76 c N -1.988 116.770 118.600 0.262 0.000 2.563 76 c HA 0.153 4.716 4.570 -0.011 0.000 0.268 76 c C 1.402 175.562 174.090 0.116 0.000 1.365 76 c CA -0.791 55.670 56.329 0.220 0.000 1.754 76 c CB -1.488 41.145 42.510 0.205 0.000 1.932 76 c HN 0.604 nan 8.230 nan 0.000 0.536 77 N N 0.421 119.175 118.700 0.089 0.000 2.686 77 N HA -0.197 4.537 4.740 -0.011 0.000 0.261 77 N C -1.003 174.526 175.510 0.032 0.000 1.001 77 N CA 0.310 53.388 53.050 0.047 0.000 0.764 77 N CB -0.665 37.846 38.487 0.040 0.000 0.898 77 N HN 0.600 nan 8.380 nan 0.000 0.544 78 I N 0.176 120.763 120.570 0.027 0.000 2.827 78 I HA 0.485 4.648 4.170 -0.011 0.000 0.298 78 I C -2.420 173.683 176.117 -0.023 0.000 1.235 78 I CA -2.257 59.046 61.300 0.005 0.000 1.021 78 I CB 2.044 40.051 38.000 0.012 0.000 1.259 78 I HN -0.141 nan 8.210 nan 0.000 0.427 79 P HA 0.164 nan 4.420 nan 0.000 0.276 79 P C 0.733 177.951 177.300 -0.137 0.000 1.235 79 P CA -0.052 62.998 63.100 -0.084 0.000 0.772 79 P CB 0.612 32.276 31.700 -0.060 0.000 0.871 80 c N 2.060 120.499 118.600 -0.269 0.000 2.385 80 c HA -0.199 4.364 4.570 -0.011 0.000 0.275 80 c C 2.903 176.783 174.090 -0.351 0.000 1.199 80 c CA 2.210 58.220 56.329 -0.532 0.000 1.782 80 c CB -1.886 39.929 42.510 -1.159 0.000 2.068 80 c HN 0.716 nan 8.230 nan 0.000 0.471 81 S N 1.783 117.355 115.700 -0.214 0.000 2.383 81 S HA -0.154 4.309 4.470 -0.011 0.000 0.229 81 S C 1.970 176.566 174.600 -0.008 0.000 1.030 81 S CA 1.443 59.613 58.200 -0.049 0.000 1.002 81 S CB -0.648 62.539 63.200 -0.022 0.000 0.829 81 S HN 0.701 nan 8.310 nan 0.000 0.467 82 A N 1.700 124.502 122.820 -0.030 0.000 2.032 82 A HA 0.101 4.414 4.320 -0.011 0.000 0.221 82 A C 2.166 179.756 177.584 0.011 0.000 1.165 82 A CA 1.339 53.372 52.037 -0.007 0.000 0.645 82 A CB -0.773 18.217 19.000 -0.016 0.000 0.807 82 A HN 0.601 nan 8.150 nan 0.000 0.453 83 L N -0.970 120.264 121.223 0.018 0.000 2.558 83 L HA 0.108 4.441 4.340 -0.011 0.000 0.225 83 L C 1.447 178.370 176.870 0.088 0.000 1.128 83 L CA 0.134 55.005 54.840 0.051 0.000 0.868 83 L CB -0.100 42.005 42.059 0.078 0.000 1.006 83 L HN 0.358 nan 8.230 nan 0.000 0.454 84 L N -1.117 120.162 121.223 0.094 0.000 2.607 84 L HA 0.127 4.460 4.340 -0.011 0.000 0.228 84 L C 1.423 178.343 176.870 0.082 0.000 1.123 84 L CA -0.174 54.731 54.840 0.108 0.000 0.890 84 L CB 0.009 42.146 42.059 0.130 0.000 1.103 84 L HN 0.199 nan 8.230 nan 0.000 0.468 85 S N -0.960 114.777 115.700 0.062 0.000 2.593 85 S HA 0.062 4.525 4.470 -0.011 0.000 0.269 85 S C 1.287 175.928 174.600 0.069 0.000 1.334 85 S CA -0.272 57.959 58.200 0.051 0.000 1.015 85 S CB 1.499 64.720 63.200 0.035 0.000 0.912 85 S HN 0.150 nan 8.310 nan 0.000 0.541 86 S N 0.682 116.417 115.700 0.059 0.000 2.474 86 S HA -0.020 4.443 4.470 -0.011 0.000 0.235 86 S C 0.553 175.222 174.600 0.116 0.000 0.997 86 S CA 0.658 58.901 58.200 0.071 0.000 0.949 86 S CB -0.458 62.746 63.200 0.007 0.000 0.766 86 S HN 0.839 nan 8.310 nan 0.000 0.517 87 D N 1.430 121.878 120.400 0.079 0.000 2.232 87 D HA 0.165 4.798 4.640 -0.011 0.000 0.242 87 D C 0.843 177.152 176.300 0.014 0.000 1.093 87 D CA -0.412 53.627 54.000 0.066 0.000 0.845 87 D CB 0.981 41.808 40.800 0.045 0.000 1.124 87 D HN 0.285 nan 8.370 nan 0.000 0.467 88 I N 0.973 121.505 120.570 -0.063 0.000 3.812 88 I HA 0.029 4.192 4.170 -0.011 0.000 0.320 88 I C 1.234 177.163 176.117 -0.313 0.000 1.276 88 I CA -0.288 60.898 61.300 -0.190 0.000 1.164 88 I CB 0.021 37.827 38.000 -0.323 0.000 1.009 88 I HN 0.103 nan 8.210 nan 0.000 0.431 89 T N 1.935 116.324 114.554 -0.275 0.000 2.635 89 T HA -0.200 4.143 4.350 -0.011 0.000 0.267 89 T C 2.179 176.793 174.700 -0.143 0.000 1.040 89 T CA 2.154 64.116 62.100 -0.231 0.000 1.156 89 T CB -0.259 68.615 68.868 0.011 0.000 0.863 89 T HN 0.636 nan 8.240 nan 0.000 0.430 90 A N 1.156 123.925 122.820 -0.085 0.000 1.908 90 A HA -0.116 4.197 4.320 -0.011 0.000 0.218 90 A C 2.623 180.166 177.584 -0.069 0.000 1.181 90 A CA 2.092 54.096 52.037 -0.054 0.000 0.627 90 A CB -0.848 18.137 19.000 -0.025 0.000 0.818 90 A HN 0.452 nan 8.150 nan 0.000 0.445 91 S N -0.720 114.925 115.700 -0.091 0.000 2.368 91 S HA -0.087 4.376 4.470 -0.011 0.000 0.224 91 S C 1.911 176.421 174.600 -0.151 0.000 1.029 91 S CA 1.233 59.384 58.200 -0.082 0.000 0.988 91 S CB -0.389 62.766 63.200 -0.074 0.000 0.838 91 S HN 0.336 nan 8.310 nan 0.000 0.462 92 V N 2.727 122.490 119.914 -0.253 0.000 2.237 92 V HA -0.232 3.881 4.120 -0.011 0.000 0.245 92 V C 2.053 177.972 176.094 -0.293 0.000 1.046 92 V CA 1.757 63.844 62.300 -0.354 0.000 1.007 92 V CB -0.927 30.640 31.823 -0.427 0.000 0.638 92 V HN 0.517 nan 8.190 nan 0.000 0.445 93 N N -0.996 117.581 118.700 -0.206 0.000 2.096 93 N HA -0.303 4.431 4.740 -0.011 0.000 0.195 93 N C 1.897 177.333 175.510 -0.123 0.000 1.017 93 N CA 1.863 54.825 53.050 -0.147 0.000 0.870 93 N CB -0.243 38.198 38.487 -0.077 0.000 1.024 93 N HN 0.581 nan 8.380 nan 0.000 0.434 94 c N 0.370 118.911 118.600 -0.098 0.000 2.475 94 c HA 0.234 4.797 4.570 -0.011 0.000 0.279 94 c C 2.825 176.833 174.090 -0.136 0.000 1.322 94 c CA 0.603 56.892 56.329 -0.068 0.000 1.734 94 c CB -1.079 41.418 42.510 -0.022 0.000 2.005 94 c HN 0.463 nan 8.230 nan 0.000 0.495 95 A N 0.358 123.109 122.820 -0.116 0.000 2.019 95 A HA -0.128 4.185 4.320 -0.011 0.000 0.219 95 A C 2.235 179.784 177.584 -0.058 0.000 1.164 95 A CA 1.458 53.475 52.037 -0.034 0.000 0.644 95 A CB -0.512 18.397 19.000 -0.151 0.000 0.805 95 A HN 0.741 nan 8.150 nan 0.000 0.449 96 K N -0.091 120.195 120.400 -0.190 0.000 2.057 96 K HA -0.100 4.214 4.320 -0.011 0.000 0.206 96 K C 1.933 178.570 176.600 0.062 0.000 1.050 96 K CA 1.318 57.489 56.287 -0.195 0.000 0.935 96 K CB -0.180 32.044 32.500 -0.460 0.000 0.715 96 K HN 0.398 nan 8.250 nan 0.000 0.439 97 K N 0.692 121.082 120.400 -0.017 0.000 2.097 97 K HA -0.110 4.203 4.320 -0.011 0.000 0.206 97 K C 2.189 178.760 176.600 -0.047 0.000 1.049 97 K CA 1.121 57.421 56.287 0.021 0.000 0.933 97 K CB -0.150 32.373 32.500 0.039 0.000 0.717 97 K HN 0.107 nan 8.250 nan 0.000 0.442 98 I N 0.158 120.570 120.570 -0.263 0.000 2.193 98 I HA -0.231 3.932 4.170 -0.011 0.000 0.240 98 I C 2.323 178.413 176.117 -0.046 0.000 1.084 98 I CA 0.717 61.720 61.300 -0.495 0.000 1.365 98 I CB -0.183 37.415 38.000 -0.670 0.000 1.064 98 I HN -0.099 nan 8.210 nan 0.000 0.410 99 V N -0.091 119.892 119.914 0.114 0.000 2.594 99 V HA -0.253 3.860 4.120 -0.011 0.000 0.253 99 V C 2.277 178.463 176.094 0.153 0.000 1.069 99 V CA 2.242 64.631 62.300 0.148 0.000 1.082 99 V CB -0.144 31.819 31.823 0.233 0.000 0.680 99 V HN 0.408 nan 8.190 nan 0.000 0.469 100 S N -0.436 115.369 115.700 0.175 0.000 2.496 100 S HA -0.078 4.385 4.470 -0.011 0.000 0.224 100 S C 1.441 176.103 174.600 0.103 0.000 0.996 100 S CA 0.754 59.038 58.200 0.141 0.000 0.927 100 S CB -0.201 63.099 63.200 0.166 0.000 0.774 100 S HN 0.658 nan 8.310 nan 0.000 0.524 101 D N 1.476 121.940 120.400 0.107 0.000 2.084 101 D HA 0.012 4.645 4.640 -0.011 0.000 0.194 101 D C 1.802 178.142 176.300 0.067 0.000 0.990 101 D CA 1.654 55.716 54.000 0.104 0.000 0.826 101 D CB -0.218 40.673 40.800 0.151 0.000 0.971 101 D HN 0.534 nan 8.370 nan 0.000 0.453 102 G N -1.069 107.766 108.800 0.059 0.000 4.320 102 G HA2 -0.091 3.862 3.960 -0.011 0.000 0.150 102 G HA3 -0.091 3.862 3.960 -0.011 0.000 0.150 102 G C 0.720 175.648 174.900 0.046 0.000 0.889 102 G CA -0.252 44.874 45.100 0.044 0.000 0.877 102 G HN 0.188 nan 8.290 nan 0.000 0.425 103 N N 0.948 119.673 118.700 0.042 0.000 2.230 103 N HA 0.424 5.157 4.740 -0.011 0.000 0.202 103 N C 1.364 176.904 175.510 0.051 0.000 1.119 103 N CA 0.553 53.632 53.050 0.048 0.000 0.851 103 N CB 1.204 39.710 38.487 0.031 0.000 0.990 103 N HN 0.706 nan 8.380 nan 0.000 0.497 104 G N 1.978 110.805 108.800 0.046 0.000 2.574 104 G HA2 -0.364 3.589 3.960 -0.011 0.000 0.282 104 G HA3 -0.364 3.589 3.960 -0.011 0.000 0.282 104 G C 0.557 175.293 174.900 -0.274 0.000 1.257 104 G CA 0.171 45.259 45.100 -0.020 0.000 0.956 104 G HN 0.203 nan 8.290 nan 0.000 0.560 105 M N 0.878 119.967 119.600 -0.852 0.000 2.691 105 M HA 0.086 4.559 4.480 -0.011 0.000 0.227 105 M C 1.832 177.897 176.300 -0.392 0.000 1.120 105 M CA 0.719 55.369 55.300 -1.084 0.000 1.034 105 M CB -0.499 30.469 32.600 -2.719 0.000 1.675 105 M HN 0.510 nan 8.290 nan 0.000 0.514 106 N N 1.125 119.800 118.700 -0.042 0.000 2.459 106 N HA -0.016 4.717 4.740 -0.011 0.000 0.181 106 N C 1.759 177.370 175.510 0.169 0.000 1.046 106 N CA 0.670 53.871 53.050 0.252 0.000 0.904 106 N CB 0.052 38.664 38.487 0.209 0.000 0.964 106 N HN 0.371 nan 8.380 nan 0.000 0.444 107 A N -0.080 122.799 122.820 0.099 0.000 2.178 107 A HA -0.099 4.214 4.320 -0.011 0.000 0.218 107 A C 0.092 177.620 177.584 -0.093 0.000 1.157 107 A CA 0.565 52.587 52.037 -0.026 0.000 0.689 107 A CB -0.098 18.824 19.000 -0.129 0.000 0.787 107 A HN 0.354 nan 8.150 nan 0.000 0.465 108 W N -0.135 121.156 121.300 -0.014 0.000 2.299 108 W HA 0.335 4.987 4.660 -0.012 0.000 0.319 108 W C 1.061 177.650 176.519 0.118 0.000 1.008 108 W CA -0.969 56.398 57.345 0.037 0.000 1.384 108 W CB 1.179 30.631 29.460 -0.015 0.000 1.220 108 W HN 0.031 nan 8.180 nan 0.000 0.402 109 V N 5.024 125.062 119.914 0.206 0.000 2.236 109 V HA -0.402 3.711 4.120 -0.011 0.000 0.255 109 V C 2.071 178.265 176.094 0.166 0.000 1.068 109 V CA 3.396 65.787 62.300 0.153 0.000 1.044 109 V CB -0.517 31.361 31.823 0.091 0.000 0.653 109 V HN 0.614 nan 8.190 nan 0.000 0.448 110 A N -1.755 121.182 122.820 0.195 0.000 1.972 110 A HA -0.276 4.037 4.320 -0.011 0.000 0.219 110 A C 1.895 179.567 177.584 0.147 0.000 1.169 110 A CA 2.043 54.170 52.037 0.150 0.000 0.635 110 A CB -1.023 18.099 19.000 0.204 0.000 0.810 110 A HN 0.929 nan 8.150 nan 0.000 0.446 111 W N 0.414 121.747 121.300 0.055 0.000 2.378 111 W HA -0.125 4.527 4.660 -0.012 0.000 0.313 111 W C 2.375 178.888 176.519 -0.009 0.000 1.197 111 W CA 1.796 59.134 57.345 -0.011 0.000 1.304 111 W CB -0.237 29.168 29.460 -0.091 0.000 1.148 111 W HN 0.255 nan 8.180 nan 0.000 0.494 112 R N 0.283 120.865 120.500 0.137 0.000 2.083 112 R HA -0.214 4.119 4.340 -0.011 0.000 0.237 112 R C 1.728 177.907 176.300 -0.202 0.000 1.137 112 R CA 2.093 58.140 56.100 -0.088 0.000 0.951 112 R CB -0.641 29.748 30.300 0.148 0.000 0.851 112 R HN 0.207 nan 8.270 nan 0.000 0.434 113 N N 0.018 118.652 118.700 -0.111 0.000 2.376 113 N HA -0.049 4.685 4.740 -0.011 0.000 0.177 113 N C 0.823 176.222 175.510 -0.185 0.000 1.024 113 N CA 0.960 53.933 53.050 -0.128 0.000 0.893 113 N CB 0.213 38.653 38.487 -0.079 0.000 0.980 113 N HN 0.362 nan 8.380 nan 0.000 0.439 114 R N -1.689 118.674 120.500 -0.228 0.000 2.531 114 R HA 0.394 4.728 4.340 -0.011 0.000 0.316 114 R C 0.551 176.725 176.300 -0.211 0.000 0.955 114 R CA -0.011 55.911 56.100 -0.296 0.000 1.120 114 R CB 0.310 30.272 30.300 -0.563 0.000 1.361 114 R HN 0.092 nan 8.270 nan 0.000 0.534 115 c N 0.379 118.815 118.600 -0.274 0.000 2.794 115 c HA 0.180 4.743 4.570 -0.011 0.000 0.443 115 c C 0.798 174.599 174.090 -0.480 0.000 1.484 115 c CA -0.339 55.834 56.329 -0.261 0.000 2.501 115 c CB 0.101 42.447 42.510 -0.272 0.000 2.715 115 c HN 0.297 nan 8.230 nan 0.000 0.570 116 K N 1.496 121.293 120.400 -1.006 0.000 2.404 116 K HA 0.254 4.567 4.320 -0.011 0.000 0.271 116 K C 0.902 177.276 176.600 -0.377 0.000 1.130 116 K CA 1.358 57.102 56.287 -0.904 0.000 1.181 116 K CB -0.577 31.311 32.500 -1.021 0.000 0.840 116 K HN 0.822 nan 8.250 nan 0.000 0.483 117 G N 2.573 111.245 108.800 -0.214 0.000 2.171 117 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.238 117 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.238 117 G C -0.031 174.832 174.900 -0.061 0.000 1.039 117 G CA 0.352 45.392 45.100 -0.100 0.000 0.759 117 G HN 0.843 nan 8.290 nan 0.000 0.501 118 T N -2.955 111.576 114.554 -0.037 0.000 2.864 118 T HA 0.633 4.976 4.350 -0.011 0.000 0.289 118 T C -0.714 174.008 174.700 0.036 0.000 1.082 118 T CA 0.020 62.120 62.100 -0.000 0.000 1.009 118 T CB 2.546 71.421 68.868 0.013 0.000 1.234 118 T HN 0.310 nan 8.240 nan 0.000 0.526 119 D N 1.920 122.345 120.400 0.042 0.000 2.441 119 D HA 0.139 4.772 4.640 -0.011 0.000 0.221 119 D C 1.498 177.853 176.300 0.091 0.000 1.156 119 D CA -0.592 53.436 54.000 0.047 0.000 0.896 119 D CB 1.108 41.915 40.800 0.011 0.000 1.028 119 D HN 0.522 nan 8.370 nan 0.000 0.509 120 V N 1.563 121.576 119.914 0.165 0.000 3.041 120 V HA -0.113 4.000 4.120 -0.011 0.000 0.260 120 V C 2.026 178.305 176.094 0.308 0.000 1.105 120 V CA 0.761 63.256 62.300 0.325 0.000 1.125 120 V CB -0.678 31.331 31.823 0.310 0.000 0.730 120 V HN 0.411 nan 8.190 nan 0.000 0.479 121 Q N 0.867 120.769 119.800 0.171 0.000 2.368 121 Q HA -0.038 4.295 4.340 -0.011 0.000 0.210 121 Q C 2.314 178.366 176.000 0.087 0.000 0.982 121 Q CA 1.462 57.343 55.803 0.131 0.000 0.884 121 Q CB -0.333 28.455 28.738 0.083 0.000 0.933 121 Q HN 0.811 nan 8.270 nan 0.000 0.460 122 A N -0.622 122.203 122.820 0.008 0.000 2.172 122 A HA -0.148 4.165 4.320 -0.011 0.000 0.216 122 A C 1.186 178.648 177.584 -0.204 0.000 1.154 122 A CA 0.583 52.534 52.037 -0.143 0.000 0.701 122 A CB -0.626 18.198 19.000 -0.293 0.000 0.789 122 A HN 0.524 nan 8.150 nan 0.000 0.465 123 W N -0.082 121.259 121.300 0.068 0.000 2.576 123 W HA 0.152 4.805 4.660 -0.013 0.000 0.270 123 W C 1.624 178.177 176.519 0.057 0.000 1.255 123 W CA 0.548 57.938 57.345 0.076 0.000 1.314 123 W CB 0.063 29.582 29.460 0.099 0.000 1.101 123 W HN 0.401 nan 8.180 nan 0.000 0.595 124 I N -1.144 119.571 120.570 0.243 0.000 3.941 124 I HA 0.368 4.531 4.170 -0.011 0.000 0.335 124 I C 0.122 176.289 176.117 0.084 0.000 1.402 124 I CA -0.506 60.881 61.300 0.146 0.000 1.112 124 I CB -0.451 37.626 38.000 0.129 0.000 1.043 124 I HN -0.299 nan 8.210 nan 0.000 0.395 125 R N 1.888 122.424 120.500 0.060 0.000 2.491 125 R HA 0.451 4.785 4.340 -0.011 0.000 0.283 125 R C 1.200 177.517 176.300 0.028 0.000 1.072 125 R CA 0.830 56.944 56.100 0.025 0.000 1.048 125 R CB 0.585 30.878 30.300 -0.011 0.000 0.983 125 R HN 0.476 nan 8.270 nan 0.000 0.450 126 G N 1.231 110.044 108.800 0.022 0.000 2.258 126 G HA2 -0.300 3.653 3.960 -0.011 0.000 0.233 126 G HA3 -0.300 3.653 3.960 -0.011 0.000 0.233 126 G C 0.150 175.064 174.900 0.024 0.000 1.006 126 G CA -0.119 44.993 45.100 0.021 0.000 0.620 126 G HN 0.657 nan 8.290 nan 0.000 0.511 127 c N 2.149 120.768 118.600 0.032 0.000 2.601 127 c HA 0.643 5.206 4.570 -0.011 0.000 0.409 127 c C 1.064 175.169 174.090 0.024 0.000 1.293 127 c CA -0.741 55.605 56.329 0.029 0.000 2.101 127 c CB 0.325 42.856 42.510 0.036 0.000 2.639 127 c HN 0.486 nan 8.230 nan 0.000 0.592 128 R N 2.493 123.004 120.500 0.019 0.000 2.216 128 R HA 0.692 5.025 4.340 -0.011 0.000 0.332 128 R C -0.492 175.818 176.300 0.016 0.000 1.056 128 R CA 0.083 56.193 56.100 0.015 0.000 0.901 128 R CB 0.303 30.610 30.300 0.012 0.000 1.039 128 R HN 0.648 nan 8.270 nan 0.000 0.456 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502