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 1hf4_1_B 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 0.000 176.628 176.600 0.046 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 1 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 2 V N 4.972 124.892 119.914 0.010 0.000 2.350 2 V HA 0.431 4.551 4.120 -0.001 0.000 0.276 2 V C -0.219 175.900 176.094 0.042 0.000 1.028 2 V CA -0.551 61.813 62.300 0.107 0.000 0.860 2 V CB 0.382 32.263 31.823 0.097 0.000 0.990 2 V HN 0.545 nan 8.190 nan 0.000 0.453 3 F N 2.421 122.397 119.950 0.043 0.000 2.382 3 F HA 0.605 5.131 4.527 -0.001 0.000 0.331 3 F C 1.229 176.936 175.800 -0.156 0.000 1.121 3 F CA 0.323 58.277 58.000 -0.077 0.000 1.183 3 F CB 0.963 39.861 39.000 -0.170 0.000 1.207 3 F HN 0.547 nan 8.300 nan 0.000 0.555 4 G N 1.615 110.420 108.800 0.008 0.000 2.400 4 G HA2 0.273 4.232 3.960 -0.001 0.000 0.301 4 G HA3 0.273 4.232 3.960 -0.001 0.000 0.301 4 G C 0.671 175.413 174.900 -0.263 0.000 1.154 4 G CA -0.578 44.481 45.100 -0.067 0.000 0.852 4 G HN 0.780 nan 8.290 nan 0.000 0.511 5 R N 0.806 121.138 120.500 -0.279 0.000 2.122 5 R HA -0.191 4.148 4.340 -0.001 0.000 0.236 5 R C 2.244 178.439 176.300 -0.175 0.000 1.129 5 R CA 2.529 58.430 56.100 -0.332 0.000 0.925 5 R CB -0.672 29.683 30.300 0.092 0.000 0.850 5 R HN 0.551 nan 8.270 nan 0.000 0.431 6 c N 0.450 119.021 118.600 -0.049 0.000 2.446 6 c HA 0.001 4.571 4.570 -0.001 0.000 0.279 6 c C 2.488 176.573 174.090 -0.009 0.000 1.366 6 c CA 0.550 56.873 56.329 -0.010 0.000 1.763 6 c CB -0.814 41.704 42.510 0.013 0.000 1.929 6 c HN 0.659 nan 8.230 nan 0.000 0.509 7 E N 0.766 120.965 120.200 -0.002 0.000 2.047 7 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 7 E C 2.065 178.736 176.600 0.117 0.000 0.987 7 E CA 1.039 57.485 56.400 0.077 0.000 0.799 7 E CB -0.157 29.606 29.700 0.105 0.000 0.752 7 E HN 0.495 nan 8.360 nan 0.000 0.449 8 L N 0.931 122.154 121.223 -0.001 0.000 2.056 8 L HA -0.037 4.303 4.340 -0.001 0.000 0.207 8 L C 2.283 179.044 176.870 -0.181 0.000 1.078 8 L CA 2.075 56.754 54.840 -0.270 0.000 0.749 8 L CB -0.731 41.000 42.059 -0.547 0.000 0.901 8 L HN 0.173 nan 8.230 nan 0.000 0.433 9 A N -0.400 122.359 122.820 -0.101 0.000 1.908 9 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 9 A C 2.448 180.025 177.584 -0.012 0.000 1.181 9 A CA 1.987 54.009 52.037 -0.025 0.000 0.627 9 A CB -1.169 17.846 19.000 0.025 0.000 0.818 9 A HN 0.573 nan 8.150 nan 0.000 0.445 10 A N -0.362 122.457 122.820 -0.001 0.000 1.898 10 A HA 0.220 4.539 4.320 -0.001 0.000 0.216 10 A C 2.497 180.090 177.584 0.013 0.000 1.181 10 A CA 1.951 53.995 52.037 0.011 0.000 0.620 10 A CB -0.952 18.062 19.000 0.023 0.000 0.819 10 A HN 1.036 nan 8.150 nan 0.000 0.442 11 A N -0.494 122.342 122.820 0.025 0.000 1.898 11 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 11 A C 2.251 179.887 177.584 0.086 0.000 1.181 11 A CA 1.749 53.830 52.037 0.074 0.000 0.620 11 A CB -0.526 18.516 19.000 0.070 0.000 0.819 11 A HN 0.520 nan 8.150 nan 0.000 0.442 12 M N -0.976 118.594 119.600 -0.049 0.000 2.175 12 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 12 M C 2.254 178.510 176.300 -0.074 0.000 1.063 12 M CA 1.822 57.057 55.300 -0.108 0.000 1.119 12 M CB -0.260 32.239 32.600 -0.168 0.000 1.377 12 M HN 0.435 nan 8.290 nan 0.000 0.415 13 K N 0.490 120.868 120.400 -0.037 0.000 2.097 13 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 13 K C 2.129 178.702 176.600 -0.045 0.000 1.050 13 K CA 1.254 57.524 56.287 -0.028 0.000 0.938 13 K CB -0.032 32.466 32.500 -0.003 0.000 0.718 13 K HN 0.157 nan 8.250 nan 0.000 0.442 14 R N -0.419 120.049 120.500 -0.053 0.000 2.152 14 R HA -0.123 4.217 4.340 -0.001 0.000 0.232 14 R C 0.907 177.064 176.300 -0.238 0.000 1.117 14 R CA 1.565 57.585 56.100 -0.135 0.000 0.981 14 R CB -0.059 30.147 30.300 -0.156 0.000 0.870 14 R HN 0.347 nan 8.270 nan 0.000 0.451 15 H N -1.625 117.369 119.070 -0.125 0.000 2.524 15 H HA 0.230 4.786 4.556 -0.001 0.000 0.280 15 H C 0.636 175.843 175.328 -0.202 0.000 1.018 15 H CA 0.610 56.562 56.048 -0.161 0.000 1.165 15 H CB 0.997 30.639 29.762 -0.201 0.000 1.411 15 H HN 0.482 nan 8.280 nan 0.000 0.569 16 G N 0.662 109.410 108.800 -0.088 0.000 2.176 16 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.252 16 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.252 16 G C 0.875 175.690 174.900 -0.142 0.000 1.024 16 G CA 0.442 45.490 45.100 -0.086 0.000 0.755 16 G HN 0.458 nan 8.290 nan 0.000 0.507 17 L N -0.434 120.641 121.223 -0.247 0.000 2.307 17 L HA 0.137 4.477 4.340 -0.001 0.000 0.211 17 L C 1.376 178.181 176.870 -0.107 0.000 1.099 17 L CA 0.343 54.910 54.840 -0.456 0.000 0.816 17 L CB -0.050 41.462 42.059 -0.911 0.000 0.952 17 L HN 0.269 nan 8.230 nan 0.000 0.455 18 D N 1.383 121.794 120.400 0.018 0.000 2.426 18 D HA -0.063 4.577 4.640 -0.001 0.000 0.261 18 D C 0.371 176.783 176.300 0.188 0.000 1.245 18 D CA 0.658 54.748 54.000 0.149 0.000 0.917 18 D CB -0.116 40.743 40.800 0.099 0.000 1.123 18 D HN 0.207 nan 8.370 nan 0.000 0.508 19 N N 1.649 120.513 118.700 0.273 0.000 2.850 19 N HA -0.310 4.430 4.740 -0.001 0.000 0.249 19 N C -0.793 174.858 175.510 0.234 0.000 1.060 19 N CA 0.125 53.305 53.050 0.218 0.000 0.825 19 N CB -1.486 37.073 38.487 0.120 0.000 1.132 19 N HN 0.455 nan 8.380 nan 0.000 0.564 20 Y N 2.217 122.651 120.300 0.223 0.000 2.496 20 Y HA 0.110 4.660 4.550 -0.001 0.000 0.334 20 Y C 1.009 177.094 175.900 0.308 0.000 1.080 20 Y CA 0.236 58.444 58.100 0.181 0.000 1.355 20 Y CB 0.365 38.859 38.460 0.057 0.000 1.193 20 Y HN 0.026 nan 8.280 nan 0.000 0.523 21 R N 3.945 124.249 120.500 -0.326 0.000 3.758 21 R HA -0.200 4.139 4.340 -0.001 0.000 0.299 21 R C 1.001 177.272 176.300 -0.048 0.000 1.182 21 R CA 0.956 56.966 56.100 -0.150 0.000 0.809 21 R CB -2.197 28.110 30.300 0.011 0.000 1.249 21 R HN 1.453 nan 8.270 nan 0.000 0.497 22 G N -1.544 107.222 108.800 -0.057 0.000 2.159 22 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.256 22 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.256 22 G C -0.239 174.533 174.900 -0.214 0.000 0.977 22 G CA 0.530 45.539 45.100 -0.150 0.000 0.652 22 G HN 0.370 nan 8.290 nan 0.000 0.531 23 Y N 2.350 122.726 120.300 0.126 0.000 2.404 23 Y HA 0.522 5.072 4.550 -0.000 0.000 0.344 23 Y C 1.249 177.287 175.900 0.230 0.000 0.970 23 Y CA -0.319 57.839 58.100 0.098 0.000 1.180 23 Y CB 1.078 39.494 38.460 -0.073 0.000 1.138 23 Y HN 0.384 nan 8.280 nan 0.000 0.510 24 S N 2.363 118.219 115.700 0.261 0.000 2.576 24 S HA -0.042 4.428 4.470 -0.001 0.000 0.272 24 S C 1.205 176.015 174.600 0.351 0.000 1.352 24 S CA -0.709 57.645 58.200 0.257 0.000 1.021 24 S CB 0.721 64.027 63.200 0.176 0.000 0.887 24 S HN 0.758 nan 8.310 nan 0.000 0.542 25 L N 2.910 124.327 121.223 0.323 0.000 2.081 25 L HA 0.047 4.386 4.340 -0.001 0.000 0.212 25 L C 2.468 179.519 176.870 0.301 0.000 1.080 25 L CA 2.452 57.497 54.840 0.341 0.000 0.754 25 L CB -1.523 40.657 42.059 0.201 0.000 0.893 25 L HN 1.019 nan 8.230 nan 0.000 0.433 26 G N -0.978 107.974 108.800 0.254 0.000 2.442 26 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.219 26 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.219 26 G C 1.515 176.548 174.900 0.222 0.000 1.141 26 G CA 0.837 46.105 45.100 0.281 0.000 0.763 26 G HN 0.459 nan 8.290 nan 0.000 0.554 27 N N 0.320 119.115 118.700 0.159 0.000 2.084 27 N HA -0.119 4.621 4.740 -0.001 0.000 0.190 27 N C 2.002 177.410 175.510 -0.169 0.000 1.030 27 N CA 1.306 54.392 53.050 0.060 0.000 0.849 27 N CB -0.345 38.092 38.487 -0.083 0.000 1.012 27 N HN 0.603 nan 8.380 nan 0.000 0.423 28 W N 1.145 122.412 121.300 -0.056 0.000 2.358 28 W HA -0.046 4.613 4.660 -0.001 0.000 0.303 28 W C 2.378 178.791 176.519 -0.177 0.000 1.208 28 W CA 0.120 57.340 57.345 -0.208 0.000 1.274 28 W CB -0.777 28.565 29.460 -0.196 0.000 1.138 28 W HN -0.183 nan 8.180 nan 0.000 0.515 29 V N -0.433 119.551 119.914 0.117 0.000 2.358 29 V HA -0.327 3.793 4.120 -0.001 0.000 0.246 29 V C 2.180 178.168 176.094 -0.177 0.000 1.047 29 V CA 1.744 64.088 62.300 0.073 0.000 1.035 29 V CB -1.151 30.779 31.823 0.179 0.000 0.658 29 V HN 0.431 nan 8.190 nan 0.000 0.452 30 c N 0.321 118.673 118.600 -0.412 0.000 2.429 30 c HA -0.086 4.484 4.570 -0.001 0.000 0.277 30 c C 3.084 176.944 174.090 -0.383 0.000 1.262 30 c CA 0.830 56.644 56.329 -0.859 0.000 1.733 30 c CB -1.197 40.953 42.510 -0.599 0.000 2.010 30 c HN 0.585 nan 8.230 nan 0.000 0.483 31 A N 0.397 123.129 122.820 -0.147 0.000 1.877 31 A HA 0.062 4.381 4.320 -0.001 0.000 0.216 31 A C 2.477 179.949 177.584 -0.187 0.000 1.186 31 A CA 2.317 54.291 52.037 -0.105 0.000 0.620 31 A CB -1.206 17.583 19.000 -0.352 0.000 0.822 31 A HN 0.837 nan 8.150 nan 0.000 0.443 32 A N -0.184 122.515 122.820 -0.202 0.000 1.933 32 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 32 A C 2.052 179.406 177.584 -0.383 0.000 1.175 32 A CA 2.371 54.318 52.037 -0.151 0.000 0.628 32 A CB -0.405 18.617 19.000 0.038 0.000 0.814 32 A HN 0.487 nan 8.150 nan 0.000 0.444 33 K N -0.433 119.516 120.400 -0.751 0.000 2.032 33 K HA -0.113 4.206 4.320 -0.001 0.000 0.209 33 K C 1.234 177.225 176.600 -1.016 0.000 1.048 33 K CA 1.970 57.409 56.287 -1.413 0.000 0.927 33 K CB -0.646 30.794 32.500 -1.767 0.000 0.712 33 K HN 0.377 nan 8.250 nan 0.000 0.441 34 F N 0.914 120.633 119.950 -0.386 0.000 2.664 34 F HA 0.160 4.687 4.527 -0.001 0.000 0.296 34 F C 2.058 177.785 175.800 -0.123 0.000 1.125 34 F CA 0.436 58.308 58.000 -0.214 0.000 1.444 34 F CB 0.047 38.946 39.000 -0.167 0.000 1.114 34 F HN 0.062 nan 8.300 nan 0.000 0.576 35 E N -0.226 119.976 120.200 0.003 0.000 2.086 35 E HA -0.055 4.295 4.350 -0.001 0.000 0.190 35 E C 1.898 178.504 176.600 0.010 0.000 0.975 35 E CA 1.579 58.009 56.400 0.051 0.000 0.813 35 E CB -0.192 29.554 29.700 0.077 0.000 0.768 35 E HN 0.393 nan 8.360 nan 0.000 0.457 36 S N -0.834 114.828 115.700 -0.062 0.000 2.817 36 S HA 0.099 4.569 4.470 -0.001 0.000 0.262 36 S C 0.396 174.942 174.600 -0.090 0.000 1.051 36 S CA 0.091 58.267 58.200 -0.039 0.000 1.185 36 S CB 0.243 63.451 63.200 0.013 0.000 1.152 36 S HN 0.051 nan 8.310 nan 0.000 0.653 37 N N 1.163 119.711 118.700 -0.254 0.000 2.758 37 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 37 N C -0.449 174.944 175.510 -0.195 0.000 1.076 37 N CA 0.858 53.696 53.050 -0.353 0.000 0.696 37 N CB -2.428 35.964 38.487 -0.159 0.000 0.979 37 N HN 0.566 nan 8.380 nan 0.000 0.550 38 F N -3.498 116.425 119.950 -0.046 0.000 3.034 38 F HA -0.274 4.252 4.527 -0.001 0.000 0.286 38 F C 0.831 176.698 175.800 0.113 0.000 0.804 38 F CA 0.774 58.788 58.000 0.024 0.000 1.161 38 F CB -2.046 36.997 39.000 0.072 0.000 1.317 38 F HN 0.419 nan 8.300 nan 0.000 0.453 39 N N 0.741 119.565 118.700 0.207 0.000 2.437 39 N HA 0.291 5.031 4.740 -0.001 0.000 0.259 39 N C 1.169 176.774 175.510 0.159 0.000 0.983 39 N CA 0.562 53.715 53.050 0.173 0.000 0.937 39 N CB 1.239 39.786 38.487 0.100 0.000 1.122 39 N HN 0.190 nan 8.380 nan 0.000 0.499 40 T N 0.472 115.143 114.554 0.194 0.000 2.962 40 T HA -0.070 4.280 4.350 -0.001 0.000 0.270 40 T C 0.977 175.752 174.700 0.125 0.000 1.088 40 T CA 1.004 63.203 62.100 0.166 0.000 1.127 40 T CB 0.051 69.042 68.868 0.206 0.000 0.883 40 T HN 0.407 nan 8.240 nan 0.000 0.493 41 Q N 0.816 120.680 119.800 0.107 0.000 2.360 41 Q HA 0.443 4.783 4.340 -0.001 0.000 0.202 41 Q C 0.872 176.920 176.000 0.081 0.000 0.915 41 Q CA 0.061 55.920 55.803 0.093 0.000 0.943 41 Q CB 0.133 28.915 28.738 0.072 0.000 1.064 41 Q HN 0.733 nan 8.270 nan 0.000 0.511 42 A N 1.970 124.835 122.820 0.075 0.000 2.546 42 A HA 0.276 4.596 4.320 -0.001 0.000 0.243 42 A C 0.480 178.079 177.584 0.025 0.000 1.063 42 A CA 0.406 52.471 52.037 0.047 0.000 0.757 42 A CB -0.019 19.008 19.000 0.044 0.000 0.991 42 A HN 0.229 nan 8.150 nan 0.000 0.503 43 T N -0.128 114.411 114.554 -0.024 0.000 2.903 43 T HA 0.637 4.987 4.350 -0.001 0.000 0.299 43 T C -0.894 173.735 174.700 -0.120 0.000 1.093 43 T CA -0.885 61.139 62.100 -0.128 0.000 1.002 43 T CB 1.627 70.393 68.868 -0.169 0.000 1.127 43 T HN 0.700 nan 8.240 nan 0.000 0.488 44 N N 0.557 119.151 118.700 -0.175 0.000 2.549 44 N HA 0.275 5.015 4.740 -0.001 0.000 0.290 44 N C -1.012 174.421 175.510 -0.127 0.000 1.122 44 N CA -0.578 52.408 53.050 -0.107 0.000 0.885 44 N CB 1.810 40.266 38.487 -0.052 0.000 1.455 44 N HN 0.743 nan 8.380 nan 0.000 0.521 45 R N 3.021 123.463 120.500 -0.097 0.000 2.296 45 R HA 0.268 4.607 4.340 -0.001 0.000 0.323 45 R C -0.564 175.711 176.300 -0.042 0.000 1.067 45 R CA -0.135 55.919 56.100 -0.076 0.000 0.946 45 R CB 0.030 30.298 30.300 -0.054 0.000 0.991 45 R HN 0.657 nan 8.270 nan 0.000 0.448 46 N N 0.912 119.593 118.700 -0.032 0.000 2.408 46 N HA 0.011 4.751 4.740 -0.001 0.000 0.260 46 N C 0.743 176.246 175.510 -0.011 0.000 1.242 46 N CA -0.365 52.677 53.050 -0.013 0.000 0.959 46 N CB 1.171 39.657 38.487 -0.001 0.000 1.201 46 N HN 0.455 nan 8.380 nan 0.000 0.511 47 T N -0.484 114.066 114.554 -0.005 0.000 2.951 47 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 47 T C 0.847 175.541 174.700 -0.009 0.000 1.073 47 T CA 1.027 63.123 62.100 -0.006 0.000 1.134 47 T CB -0.343 68.524 68.868 -0.002 0.000 0.884 47 T HN 0.653 nan 8.240 nan 0.000 0.479 48 D N -0.144 120.250 120.400 -0.010 0.000 2.324 48 D HA 0.194 4.834 4.640 -0.001 0.000 0.235 48 D C 1.383 177.665 176.300 -0.030 0.000 1.095 48 D CA 0.754 54.742 54.000 -0.020 0.000 0.871 48 D CB -0.741 40.046 40.800 -0.021 0.000 0.906 48 D HN 0.494 nan 8.370 nan 0.000 0.522 49 G N 0.058 108.845 108.800 -0.022 0.000 2.157 49 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.248 49 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.248 49 G C 0.347 175.237 174.900 -0.016 0.000 0.979 49 G CA 0.447 45.534 45.100 -0.021 0.000 0.650 49 G HN 0.823 nan 8.290 nan 0.000 0.529 50 S N -0.940 114.752 115.700 -0.014 0.000 2.745 50 S HA 0.889 5.359 4.470 -0.001 0.000 0.292 50 S C -0.216 174.388 174.600 0.007 0.000 1.133 50 S CA 0.341 58.545 58.200 0.008 0.000 0.998 50 S CB 2.634 65.835 63.200 0.001 0.000 1.087 50 S HN 0.712 nan 8.310 nan 0.000 0.551 51 T N 1.281 115.854 114.554 0.031 0.000 2.933 51 T HA 0.465 4.814 4.350 -0.001 0.000 0.305 51 T C -1.848 172.765 174.700 -0.145 0.000 1.092 51 T CA -0.750 61.268 62.100 -0.135 0.000 1.008 51 T CB 1.482 70.151 68.868 -0.332 0.000 1.102 51 T HN 0.642 nan 8.240 nan 0.000 0.469 52 D N 1.647 121.920 120.400 -0.211 0.000 2.198 52 D HA 0.409 5.049 4.640 -0.001 0.000 0.245 52 D C -0.926 175.248 176.300 -0.210 0.000 1.079 52 D CA 0.006 53.972 54.000 -0.057 0.000 0.854 52 D CB 1.229 42.035 40.800 0.010 0.000 1.148 52 D HN 0.417 nan 8.370 nan 0.000 0.456 53 Y N 0.208 120.564 120.300 0.092 0.000 2.425 53 Y HA 0.488 5.038 4.550 -0.000 0.000 0.344 53 Y C 1.112 177.060 175.900 0.080 0.000 0.969 53 Y CA -0.330 57.816 58.100 0.078 0.000 1.052 53 Y CB 2.198 40.702 38.460 0.073 0.000 1.215 53 Y HN 0.657 nan 8.280 nan 0.000 0.451 54 G N 1.906 110.838 108.800 0.220 0.000 2.693 54 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.226 54 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.226 54 G C 0.633 175.600 174.900 0.112 0.000 1.354 54 G CA -0.004 45.188 45.100 0.154 0.000 0.873 54 G HN 0.871 nan 8.290 nan 0.000 0.562 55 I N -0.235 120.386 120.570 0.084 0.000 2.454 55 I HA 0.019 4.189 4.170 -0.001 0.000 0.254 55 I C 1.982 178.117 176.117 0.031 0.000 1.156 55 I CA 1.467 62.799 61.300 0.052 0.000 1.433 55 I CB -0.131 37.873 38.000 0.006 0.000 1.082 55 I HN 0.369 nan 8.210 nan 0.000 0.432 56 L N 0.394 121.656 121.223 0.065 0.000 2.857 56 L HA 0.183 4.523 4.340 -0.001 0.000 0.249 56 L C 0.087 177.149 176.870 0.320 0.000 1.172 56 L CA -0.174 54.732 54.840 0.110 0.000 0.980 56 L CB 0.189 42.287 42.059 0.065 0.000 1.299 56 L HN 0.180 nan 8.230 nan 0.000 0.535 57 Q N 1.174 121.106 119.800 0.221 0.000 2.431 57 Q HA -0.191 4.149 4.340 -0.001 0.000 0.344 57 Q C -0.157 175.985 176.000 0.236 0.000 1.384 57 Q CA 1.007 56.936 55.803 0.209 0.000 0.984 57 Q CB -1.630 27.215 28.738 0.178 0.000 1.204 57 Q HN 0.506 nan 8.270 nan 0.000 0.392 58 I N 1.127 121.849 120.570 0.254 0.000 2.471 58 I HA 0.047 4.217 4.170 -0.001 0.000 0.286 58 I C 1.308 177.611 176.117 0.309 0.000 1.079 58 I CA 0.021 61.456 61.300 0.224 0.000 1.398 58 I CB 0.507 38.619 38.000 0.188 0.000 1.403 58 I HN 0.163 nan 8.210 nan 0.000 0.530 59 N N 4.003 122.902 118.700 0.332 0.000 2.520 59 N HA -0.000 4.740 4.740 -0.001 0.000 0.273 59 N C 1.015 176.754 175.510 0.382 0.000 1.155 59 N CA -0.063 53.193 53.050 0.343 0.000 0.967 59 N CB 1.228 39.892 38.487 0.296 0.000 1.092 59 N HN 0.705 nan 8.380 nan 0.000 0.457 60 S N 3.096 118.973 115.700 0.294 0.000 2.522 60 S HA -0.089 4.380 4.470 -0.001 0.000 0.227 60 S C 1.705 176.315 174.600 0.017 0.000 0.986 60 S CA 0.180 58.498 58.200 0.197 0.000 0.929 60 S CB 0.060 63.415 63.200 0.258 0.000 0.769 60 S HN 0.643 nan 8.310 nan 0.000 0.529 61 R N 0.479 120.943 120.500 -0.059 0.000 2.120 61 R HA 0.013 4.353 4.340 -0.001 0.000 0.234 61 R C 0.974 176.882 176.300 -0.654 0.000 1.123 61 R CA 1.698 57.577 56.100 -0.369 0.000 0.975 61 R CB -0.540 29.508 30.300 -0.420 0.000 0.866 61 R HN 0.668 nan 8.270 nan 0.000 0.446 62 W N -3.491 117.624 121.300 -0.308 0.000 3.231 62 W HA 0.249 4.909 4.660 -0.000 0.000 0.234 62 W C 1.194 177.307 176.519 -0.676 0.000 1.099 62 W CA -0.630 56.327 57.345 -0.646 0.000 1.467 62 W CB -0.221 28.521 29.460 -1.197 0.000 0.800 62 W HN -0.027 nan 8.180 nan 0.000 0.739 63 W N 0.355 121.783 121.300 0.212 0.000 2.762 63 W HA 0.255 4.915 4.660 -0.000 0.000 0.265 63 W C 0.828 177.384 176.519 0.061 0.000 1.263 63 W CA 0.161 57.580 57.345 0.123 0.000 1.411 63 W CB -0.234 29.286 29.460 0.101 0.000 1.065 63 W HN -0.290 nan 8.180 nan 0.000 0.609 64 c N -0.626 118.093 118.600 0.200 0.000 3.090 64 c HA 0.612 5.182 4.570 -0.001 0.000 0.305 64 c C -0.614 173.477 174.090 0.001 0.000 1.292 64 c CA -1.394 54.980 56.329 0.075 0.000 1.482 64 c CB 1.053 43.575 42.510 0.021 0.000 1.897 64 c HN 0.152 nan 8.230 nan 0.000 0.469 65 N N 1.220 119.899 118.700 -0.035 0.000 2.426 65 N HA 0.404 5.144 4.740 -0.001 0.000 0.257 65 N C 0.022 175.484 175.510 -0.079 0.000 1.002 65 N CA -0.090 52.931 53.050 -0.048 0.000 0.942 65 N CB 0.882 39.347 38.487 -0.036 0.000 1.112 65 N HN 0.856 nan 8.380 nan 0.000 0.499 66 D N 2.176 122.540 120.400 -0.059 0.000 2.440 66 D HA 0.193 4.833 4.640 -0.001 0.000 0.216 66 D C 1.146 177.440 176.300 -0.009 0.000 1.150 66 D CA 0.063 54.031 54.000 -0.052 0.000 0.832 66 D CB -0.453 40.350 40.800 0.005 0.000 0.992 66 D HN 0.653 nan 8.370 nan 0.000 0.502 67 G N 2.183 110.971 108.800 -0.020 0.000 2.205 67 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.269 67 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.269 67 G C 1.043 175.938 174.900 -0.010 0.000 0.977 67 G CA 0.812 45.902 45.100 -0.016 0.000 0.652 67 G HN 0.654 nan 8.290 nan 0.000 0.539 68 R N -0.853 119.648 120.500 0.002 0.000 2.572 68 R HA 0.368 4.708 4.340 -0.001 0.000 0.370 68 R C -0.271 176.024 176.300 -0.009 0.000 1.005 68 R CA 0.313 56.413 56.100 0.002 0.000 1.146 68 R CB 0.211 30.523 30.300 0.019 0.000 1.390 68 R HN 0.202 nan 8.270 nan 0.000 0.553 69 T N 4.228 118.768 114.554 -0.023 0.000 2.771 69 T HA 0.366 4.716 4.350 -0.001 0.000 0.281 69 T C -2.549 172.093 174.700 -0.097 0.000 0.982 69 T CA -1.596 60.473 62.100 -0.051 0.000 0.978 69 T CB 1.894 70.735 68.868 -0.045 0.000 0.930 69 T HN 0.089 nan 8.240 nan 0.000 0.447 70 P HA 0.219 nan 4.420 nan 0.000 0.267 70 P C 0.970 178.145 177.300 -0.207 0.000 1.200 70 P CA 0.493 63.515 63.100 -0.131 0.000 0.772 70 P CB 0.674 32.306 31.700 -0.113 0.000 0.855 71 G N 1.762 110.446 108.800 -0.195 0.000 2.345 71 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 71 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 71 G C 0.296 175.063 174.900 -0.220 0.000 1.058 71 G CA 0.162 45.102 45.100 -0.266 0.000 0.632 71 G HN 0.667 nan 8.290 nan 0.000 0.508 72 S N 0.076 115.664 115.700 -0.188 0.000 3.405 72 S HA -0.219 4.251 4.470 -0.001 0.000 0.373 72 S C 1.439 175.962 174.600 -0.128 0.000 0.939 72 S CA 1.572 59.694 58.200 -0.130 0.000 1.295 72 S CB -0.367 62.780 63.200 -0.087 0.000 0.919 72 S HN 0.784 nan 8.310 nan 0.000 0.535 73 R N 1.812 122.210 120.500 -0.171 0.000 2.048 73 R HA 0.168 4.507 4.340 -0.001 0.000 0.221 73 R C 0.887 177.157 176.300 -0.051 0.000 1.174 73 R CA 0.971 56.996 56.100 -0.125 0.000 0.971 73 R CB -0.774 29.414 30.300 -0.186 0.000 0.863 73 R HN 0.664 nan 8.270 nan 0.000 0.439 74 N N 0.703 119.377 118.700 -0.043 0.000 2.642 74 N HA -0.193 4.547 4.740 -0.001 0.000 0.269 74 N C 0.109 175.648 175.510 0.049 0.000 1.073 74 N CA 0.342 53.402 53.050 0.016 0.000 0.748 74 N CB -1.011 37.478 38.487 0.005 0.000 0.894 74 N HN 0.312 nan 8.380 nan 0.000 0.548 75 L N -0.896 120.366 121.223 0.066 0.000 2.376 75 L HA -0.063 4.276 4.340 -0.001 0.000 0.219 75 L C 1.847 178.847 176.870 0.217 0.000 1.133 75 L CA 0.834 55.741 54.840 0.111 0.000 0.816 75 L CB -0.022 42.051 42.059 0.023 0.000 0.933 75 L HN 0.512 nan 8.230 nan 0.000 0.449 76 c N -0.469 118.282 118.600 0.253 0.000 2.791 76 c HA 0.167 4.737 4.570 -0.001 0.000 0.270 76 c C 1.242 175.395 174.090 0.106 0.000 1.257 76 c CA -0.472 55.975 56.329 0.196 0.000 1.699 76 c CB -1.498 41.136 42.510 0.208 0.000 1.904 76 c HN 0.735 nan 8.230 nan 0.000 0.603 77 N N 1.252 120.003 118.700 0.085 0.000 2.708 77 N HA -0.197 4.543 4.740 -0.001 0.000 0.255 77 N C -0.614 174.914 175.510 0.031 0.000 1.046 77 N CA 1.091 54.169 53.050 0.047 0.000 0.715 77 N CB -1.361 37.151 38.487 0.041 0.000 0.895 77 N HN 0.758 nan 8.380 nan 0.000 0.545 78 I N -3.678 116.908 120.570 0.026 0.000 2.841 78 I HA 0.655 4.825 4.170 -0.001 0.000 0.298 78 I C -2.762 173.340 176.117 -0.024 0.000 1.304 78 I CA -2.193 59.108 61.300 0.003 0.000 1.019 78 I CB 2.666 40.669 38.000 0.005 0.000 1.282 78 I HN -0.202 nan 8.210 nan 0.000 0.432 79 P HA 0.149 nan 4.420 nan 0.000 0.275 79 P C 0.543 177.757 177.300 -0.145 0.000 1.228 79 P CA -0.158 62.893 63.100 -0.081 0.000 0.786 79 P CB 1.397 33.059 31.700 -0.064 0.000 0.927 80 c N 1.553 119.995 118.600 -0.264 0.000 2.410 80 c HA -0.126 4.443 4.570 -0.001 0.000 0.281 80 c C 2.958 176.766 174.090 -0.469 0.000 1.318 80 c CA 1.769 57.778 56.329 -0.534 0.000 1.776 80 c CB -1.952 39.856 42.510 -1.170 0.000 1.942 80 c HN 0.714 nan 8.230 nan 0.000 0.508 81 S N 1.836 117.372 115.700 -0.275 0.000 2.419 81 S HA -0.117 4.352 4.470 -0.001 0.000 0.235 81 S C 1.898 176.462 174.600 -0.060 0.000 1.019 81 S CA 1.334 59.462 58.200 -0.119 0.000 0.982 81 S CB -0.469 62.695 63.200 -0.060 0.000 0.789 81 S HN 0.653 nan 8.310 nan 0.000 0.490 82 A N 1.600 124.380 122.820 -0.068 0.000 2.067 82 A HA 0.251 4.571 4.320 -0.001 0.000 0.219 82 A C 2.103 179.679 177.584 -0.014 0.000 1.158 82 A CA 0.962 52.981 52.037 -0.031 0.000 0.661 82 A CB -0.684 18.297 19.000 -0.031 0.000 0.801 82 A HN 0.589 nan 8.150 nan 0.000 0.452 83 L N -0.853 120.359 121.223 -0.018 0.000 2.599 83 L HA 0.106 4.445 4.340 -0.001 0.000 0.230 83 L C 1.370 178.289 176.870 0.082 0.000 1.141 83 L CA 0.162 55.023 54.840 0.034 0.000 0.877 83 L CB -0.124 41.975 42.059 0.067 0.000 1.009 83 L HN 0.333 nan 8.230 nan 0.000 0.447 84 L N -1.596 119.673 121.223 0.077 0.000 2.640 84 L HA 0.152 4.492 4.340 -0.001 0.000 0.230 84 L C 1.266 178.183 176.870 0.079 0.000 1.123 84 L CA -0.137 54.766 54.840 0.104 0.000 0.900 84 L CB 0.306 42.439 42.059 0.123 0.000 1.146 84 L HN 0.077 nan 8.230 nan 0.000 0.484 85 S N -0.153 115.582 115.700 0.058 0.000 2.585 85 S HA 0.021 4.491 4.470 -0.001 0.000 0.273 85 S C 1.503 176.152 174.600 0.082 0.000 1.339 85 S CA 0.087 58.319 58.200 0.053 0.000 1.028 85 S CB 1.153 64.373 63.200 0.033 0.000 0.906 85 S HN 0.374 nan 8.310 nan 0.000 0.528 86 S N 1.657 117.403 115.700 0.076 0.000 2.481 86 S HA -0.031 4.438 4.470 -0.001 0.000 0.231 86 S C 0.352 175.048 174.600 0.161 0.000 0.996 86 S CA 0.390 58.653 58.200 0.105 0.000 0.942 86 S CB -0.379 62.835 63.200 0.023 0.000 0.768 86 S HN 0.796 nan 8.310 nan 0.000 0.520 87 D N 2.090 122.550 120.400 0.100 0.000 2.339 87 D HA 0.183 4.823 4.640 -0.001 0.000 0.241 87 D C 1.003 177.319 176.300 0.027 0.000 1.183 87 D CA -0.720 53.330 54.000 0.083 0.000 0.859 87 D CB 0.525 41.356 40.800 0.051 0.000 1.067 87 D HN 0.435 nan 8.370 nan 0.000 0.484 88 I N 0.861 121.413 120.570 -0.030 0.000 3.564 88 I HA -0.015 4.155 4.170 -0.001 0.000 0.294 88 I C 1.146 177.057 176.117 -0.344 0.000 1.289 88 I CA -0.118 61.067 61.300 -0.191 0.000 1.325 88 I CB -0.310 37.501 38.000 -0.314 0.000 1.039 88 I HN 0.135 nan 8.210 nan 0.000 0.474 89 T N 2.026 116.389 114.554 -0.318 0.000 2.624 89 T HA -0.259 4.090 4.350 -0.001 0.000 0.268 89 T C 2.168 176.753 174.700 -0.192 0.000 1.041 89 T CA 2.259 64.177 62.100 -0.303 0.000 1.159 89 T CB -0.373 68.473 68.868 -0.037 0.000 0.863 89 T HN 0.652 nan 8.240 nan 0.000 0.434 90 A N 1.156 123.910 122.820 -0.110 0.000 1.908 90 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 90 A C 2.649 180.181 177.584 -0.086 0.000 1.181 90 A CA 2.116 54.109 52.037 -0.072 0.000 0.627 90 A CB -0.946 18.032 19.000 -0.037 0.000 0.818 90 A HN 0.447 nan 8.150 nan 0.000 0.445 91 S N -0.582 115.057 115.700 -0.103 0.000 2.368 91 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 91 S C 1.914 176.419 174.600 -0.159 0.000 1.030 91 S CA 1.447 59.592 58.200 -0.092 0.000 0.999 91 S CB -0.447 62.703 63.200 -0.084 0.000 0.844 91 S HN 0.346 nan 8.310 nan 0.000 0.459 92 V N 2.911 122.664 119.914 -0.268 0.000 2.307 92 V HA -0.156 3.964 4.120 -0.001 0.000 0.245 92 V C 2.090 177.994 176.094 -0.316 0.000 1.045 92 V CA 1.565 63.648 62.300 -0.362 0.000 1.024 92 V CB -0.770 30.772 31.823 -0.468 0.000 0.651 92 V HN 0.415 nan 8.190 nan 0.000 0.449 93 N N -0.668 117.895 118.700 -0.227 0.000 2.166 93 N HA -0.167 4.572 4.740 -0.001 0.000 0.186 93 N C 1.819 177.252 175.510 -0.129 0.000 1.019 93 N CA 1.696 54.643 53.050 -0.172 0.000 0.856 93 N CB -0.824 37.604 38.487 -0.098 0.000 0.993 93 N HN 0.549 nan 8.380 nan 0.000 0.426 94 c N 0.862 119.405 118.600 -0.095 0.000 2.466 94 c HA 0.183 4.753 4.570 -0.001 0.000 0.278 94 c C 2.757 176.778 174.090 -0.116 0.000 1.288 94 c CA 0.897 57.192 56.329 -0.057 0.000 1.722 94 c CB -1.191 41.315 42.510 -0.007 0.000 2.017 94 c HN 0.467 nan 8.230 nan 0.000 0.488 95 A N 0.294 123.067 122.820 -0.079 0.000 1.978 95 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 95 A C 2.183 179.785 177.584 0.029 0.000 1.170 95 A CA 1.863 53.946 52.037 0.076 0.000 0.636 95 A CB -0.592 18.424 19.000 0.027 0.000 0.810 95 A HN 0.771 nan 8.150 nan 0.000 0.448 96 K N -0.299 119.994 120.400 -0.177 0.000 2.147 96 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 96 K C 1.983 178.629 176.600 0.076 0.000 1.049 96 K CA 1.524 57.706 56.287 -0.176 0.000 0.936 96 K CB -0.116 32.066 32.500 -0.531 0.000 0.722 96 K HN 0.465 nan 8.250 nan 0.000 0.446 97 K N 0.547 120.941 120.400 -0.010 0.000 2.076 97 K HA -0.005 4.315 4.320 -0.001 0.000 0.204 97 K C 2.106 178.652 176.600 -0.090 0.000 1.051 97 K CA 0.902 57.206 56.287 0.029 0.000 0.949 97 K CB -0.028 32.522 32.500 0.083 0.000 0.726 97 K HN 0.086 nan 8.250 nan 0.000 0.443 98 I N 0.704 121.035 120.570 -0.398 0.000 2.179 98 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 98 I C 2.312 178.280 176.117 -0.249 0.000 1.088 98 I CA 0.973 61.835 61.300 -0.730 0.000 1.357 98 I CB -0.277 37.079 38.000 -1.073 0.000 1.051 98 I HN -0.043 nan 8.210 nan 0.000 0.409 99 V N 0.053 120.002 119.914 0.059 0.000 3.078 99 V HA -0.174 3.946 4.120 -0.001 0.000 0.265 99 V C 1.920 178.104 176.094 0.150 0.000 1.122 99 V CA 1.902 64.309 62.300 0.179 0.000 1.141 99 V CB -0.149 31.945 31.823 0.451 0.000 0.735 99 V HN 0.368 nan 8.190 nan 0.000 0.498 100 S N -0.915 114.867 115.700 0.137 0.000 2.540 100 S HA 0.048 4.517 4.470 -0.001 0.000 0.218 100 S C 1.234 175.882 174.600 0.080 0.000 0.977 100 S CA 0.362 58.633 58.200 0.119 0.000 0.918 100 S CB 0.113 63.402 63.200 0.148 0.000 0.806 100 S HN 0.677 nan 8.310 nan 0.000 0.496 101 D N 1.233 121.671 120.400 0.063 0.000 2.363 101 D HA 0.158 4.797 4.640 -0.001 0.000 0.226 101 D C 1.409 177.725 176.300 0.026 0.000 1.020 101 D CA 0.921 54.965 54.000 0.074 0.000 0.892 101 D CB -0.154 40.745 40.800 0.165 0.000 0.900 101 D HN 0.448 nan 8.370 nan 0.000 0.531 102 G N 0.230 109.043 108.800 0.021 0.000 2.211 102 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.201 102 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.201 102 G C 0.826 175.731 174.900 0.008 0.000 0.997 102 G CA 0.107 45.213 45.100 0.010 0.000 0.652 102 G HN 0.305 nan 8.290 nan 0.000 0.500 103 N N 0.372 119.070 118.700 -0.004 0.000 2.194 103 N HA 0.449 5.189 4.740 -0.001 0.000 0.231 103 N C 1.525 177.030 175.510 -0.009 0.000 1.247 103 N CA 1.604 54.651 53.050 -0.005 0.000 0.884 103 N CB 0.414 38.882 38.487 -0.032 0.000 1.146 103 N HN 1.401 nan 8.380 nan 0.000 0.516 104 G N 1.479 110.287 108.800 0.014 0.000 2.614 104 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.303 104 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.303 104 G C 0.826 175.570 174.900 -0.260 0.000 1.270 104 G CA 0.601 45.703 45.100 0.004 0.000 0.988 104 G HN 0.295 nan 8.290 nan 0.000 0.551 105 M N 1.513 120.702 119.600 -0.685 0.000 2.618 105 M HA 0.074 4.554 4.480 -0.001 0.000 0.240 105 M C 1.856 177.864 176.300 -0.487 0.000 1.123 105 M CA 0.276 55.015 55.300 -0.935 0.000 1.060 105 M CB -0.239 30.991 32.600 -2.283 0.000 1.535 105 M HN 0.441 nan 8.290 nan 0.000 0.507 106 N N 1.063 119.666 118.700 -0.162 0.000 2.573 106 N HA -0.036 4.703 4.740 -0.001 0.000 0.187 106 N C 1.529 177.065 175.510 0.043 0.000 1.107 106 N CA 0.743 53.877 53.050 0.141 0.000 0.918 106 N CB 0.097 38.680 38.487 0.159 0.000 0.966 106 N HN 0.341 nan 8.380 nan 0.000 0.448 107 A N -0.099 122.640 122.820 -0.136 0.000 2.121 107 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 107 A C 0.573 177.920 177.584 -0.395 0.000 1.154 107 A CA 0.403 52.233 52.037 -0.345 0.000 0.679 107 A CB -0.111 18.479 19.000 -0.683 0.000 0.795 107 A HN 0.267 nan 8.150 nan 0.000 0.458 108 W N 0.177 121.448 121.300 -0.048 0.000 2.278 108 W HA 0.387 5.046 4.660 -0.000 0.000 0.317 108 W C 0.571 177.161 176.519 0.118 0.000 1.030 108 W CA -0.904 56.451 57.345 0.017 0.000 1.334 108 W CB 1.144 30.584 29.460 -0.033 0.000 1.215 108 W HN -0.036 nan 8.180 nan 0.000 0.405 109 V N 3.654 123.706 119.914 0.230 0.000 2.332 109 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 109 V C 2.297 178.488 176.094 0.163 0.000 1.055 109 V CA 2.747 65.147 62.300 0.167 0.000 1.038 109 V CB -1.029 30.853 31.823 0.099 0.000 0.651 109 V HN 0.684 nan 8.190 nan 0.000 0.450 110 A N -1.106 121.826 122.820 0.187 0.000 1.972 110 A HA -0.268 4.052 4.320 -0.001 0.000 0.219 110 A C 1.949 179.601 177.584 0.113 0.000 1.169 110 A CA 1.794 53.908 52.037 0.128 0.000 0.635 110 A CB -0.847 18.256 19.000 0.173 0.000 0.810 110 A HN 0.769 nan 8.150 nan 0.000 0.446 111 W N 0.440 121.761 121.300 0.036 0.000 2.381 111 W HA -0.123 4.537 4.660 -0.000 0.000 0.301 111 W C 2.307 178.807 176.519 -0.032 0.000 1.205 111 W CA 1.755 59.084 57.345 -0.026 0.000 1.285 111 W CB -0.142 29.282 29.460 -0.059 0.000 1.133 111 W HN 0.240 nan 8.180 nan 0.000 0.521 112 R N 0.132 120.735 120.500 0.172 0.000 2.096 112 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 112 R C 1.852 178.032 176.300 -0.199 0.000 1.127 112 R CA 1.942 58.028 56.100 -0.023 0.000 0.968 112 R CB -0.371 30.032 30.300 0.172 0.000 0.861 112 R HN 0.194 nan 8.270 nan 0.000 0.440 113 N N -0.414 118.197 118.700 -0.148 0.000 2.333 113 N HA -0.037 4.703 4.740 -0.001 0.000 0.178 113 N C 1.115 176.451 175.510 -0.291 0.000 1.018 113 N CA 0.912 53.853 53.050 -0.181 0.000 0.882 113 N CB 0.218 38.630 38.487 -0.126 0.000 0.984 113 N HN 0.113 nan 8.380 nan 0.000 0.434 114 R N -0.980 119.283 120.500 -0.396 0.000 2.446 114 R HA 0.342 4.681 4.340 -0.001 0.000 0.254 114 R C 0.964 177.002 176.300 -0.437 0.000 0.918 114 R CA 0.099 55.856 56.100 -0.572 0.000 1.069 114 R CB -0.016 29.541 30.300 -1.238 0.000 1.194 114 R HN 0.226 nan 8.270 nan 0.000 0.534 115 c N 0.305 118.611 118.600 -0.491 0.000 2.553 115 c HA 0.242 4.811 4.570 -0.001 0.000 0.447 115 c C 1.180 174.882 174.090 -0.647 0.000 1.351 115 c CA -0.550 55.487 56.329 -0.485 0.000 2.354 115 c CB 0.364 42.511 42.510 -0.604 0.000 2.905 115 c HN 0.250 nan 8.230 nan 0.000 0.554 116 K N 1.356 121.088 120.400 -1.113 0.000 2.491 116 K HA 0.294 4.614 4.320 -0.001 0.000 0.279 116 K C 1.170 177.536 176.600 -0.389 0.000 1.026 116 K CA 1.341 57.066 56.287 -0.938 0.000 1.070 116 K CB -0.186 31.725 32.500 -0.983 0.000 0.887 116 K HN 0.676 nan 8.250 nan 0.000 0.481 117 G N 2.408 111.082 108.800 -0.209 0.000 2.179 117 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.260 117 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.260 117 G C 0.175 175.034 174.900 -0.068 0.000 0.977 117 G CA 0.685 45.724 45.100 -0.103 0.000 0.641 117 G HN 0.876 nan 8.290 nan 0.000 0.533 118 T N -2.315 112.197 114.554 -0.069 0.000 2.923 118 T HA 0.560 4.910 4.350 -0.001 0.000 0.281 118 T C -0.227 174.499 174.700 0.042 0.000 0.995 118 T CA 0.194 62.288 62.100 -0.009 0.000 0.985 118 T CB 2.107 70.984 68.868 0.015 0.000 1.114 118 T HN 0.056 nan 8.240 nan 0.000 0.548 119 D N 1.314 121.745 120.400 0.053 0.000 2.508 119 D HA 0.136 4.776 4.640 -0.001 0.000 0.224 119 D C 1.607 177.982 176.300 0.125 0.000 1.171 119 D CA -0.543 53.496 54.000 0.065 0.000 1.006 119 D CB -0.254 40.563 40.800 0.028 0.000 1.073 119 D HN 0.509 nan 8.370 nan 0.000 0.513 120 V N 1.611 121.640 119.914 0.192 0.000 3.078 120 V HA -0.198 3.921 4.120 -0.001 0.000 0.265 120 V C 2.010 178.296 176.094 0.319 0.000 1.122 120 V CA 1.292 63.802 62.300 0.349 0.000 1.141 120 V CB -0.827 31.183 31.823 0.311 0.000 0.735 120 V HN 0.356 nan 8.190 nan 0.000 0.498 121 Q N 1.695 121.603 119.800 0.180 0.000 2.291 121 Q HA -0.005 4.335 4.340 -0.001 0.000 0.206 121 Q C 2.077 178.133 176.000 0.093 0.000 0.976 121 Q CA 1.813 57.699 55.803 0.138 0.000 0.875 121 Q CB -0.666 28.125 28.738 0.089 0.000 0.927 121 Q HN 0.718 nan 8.270 nan 0.000 0.450 122 A N -0.573 122.262 122.820 0.024 0.000 1.972 122 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 122 A C 1.507 178.973 177.584 -0.197 0.000 1.169 122 A CA 1.216 53.175 52.037 -0.130 0.000 0.635 122 A CB -1.079 17.769 19.000 -0.252 0.000 0.810 122 A HN 0.681 nan 8.150 nan 0.000 0.446 123 W N -0.698 120.652 121.300 0.084 0.000 2.611 123 W HA 0.046 4.706 4.660 -0.000 0.000 0.251 123 W C 1.146 177.714 176.519 0.080 0.000 1.265 123 W CA 0.100 57.505 57.345 0.100 0.000 1.295 123 W CB 0.039 29.576 29.460 0.129 0.000 1.129 123 W HN 0.182 nan 8.180 nan 0.000 0.630 124 I N -0.097 120.598 120.570 0.209 0.000 4.018 124 I HA 0.098 4.268 4.170 -0.001 0.000 0.337 124 I C 1.031 177.192 176.117 0.073 0.000 1.327 124 I CA -0.232 61.153 61.300 0.142 0.000 1.100 124 I CB -1.065 37.018 38.000 0.139 0.000 1.025 124 I HN -0.156 nan 8.210 nan 0.000 0.396 125 R N 1.503 122.023 120.500 0.034 0.000 2.484 125 R HA 0.283 4.623 4.340 -0.001 0.000 0.293 125 R C 1.272 177.575 176.300 0.005 0.000 1.023 125 R CA 1.229 57.330 56.100 0.002 0.000 1.037 125 R CB 0.245 30.520 30.300 -0.041 0.000 0.951 125 R HN 0.423 nan 8.270 nan 0.000 0.418 126 G N 2.488 111.292 108.800 0.008 0.000 2.225 126 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.254 126 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.254 126 G C 0.919 175.828 174.900 0.016 0.000 0.988 126 G CA 0.221 45.326 45.100 0.008 0.000 0.625 126 G HN 0.692 nan 8.290 nan 0.000 0.527 127 c N 0.692 119.307 118.600 0.025 0.000 2.457 127 c HA 0.244 4.814 4.570 -0.001 0.000 0.278 127 c C 1.778 175.881 174.090 0.023 0.000 1.309 127 c CA 0.678 57.023 56.329 0.027 0.000 1.735 127 c CB -0.812 41.722 42.510 0.040 0.000 1.992 127 c HN 0.688 nan 8.230 nan 0.000 0.493 128 R N 0.436 120.950 120.500 0.024 0.000 3.109 128 R HA -0.186 4.153 4.340 -0.001 0.000 0.241 128 R C -0.366 175.945 176.300 0.019 0.000 0.882 128 R CA 0.129 56.241 56.100 0.020 0.000 0.604 128 R CB -1.973 28.336 30.300 0.014 0.000 1.040 128 R HN 0.598 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.237 121.223 0.024 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502