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 1sfg_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 0.000 176.665 176.600 0.109 0.000 0.988 1 K CA 0.000 56.328 56.287 0.069 0.000 0.838 1 K CB 0.000 32.519 32.500 0.032 0.000 1.064 2 V N 2.637 122.565 119.914 0.023 0.000 2.357 2 V HA 0.432 4.544 4.120 -0.014 0.000 0.281 2 V C -1.107 174.998 176.094 0.018 0.000 1.015 2 V CA -0.598 61.748 62.300 0.077 0.000 0.827 2 V CB 0.594 32.435 31.823 0.031 0.000 1.018 2 V HN 0.504 nan 8.190 nan 0.000 0.432 3 F N 2.936 122.909 119.950 0.038 0.000 2.424 3 F HA 0.633 5.161 4.527 0.002 0.000 0.356 3 F C 1.281 176.961 175.800 -0.200 0.000 1.110 3 F CA 0.143 58.126 58.000 -0.028 0.000 1.161 3 F CB 1.236 40.264 39.000 0.045 0.000 1.115 3 F HN 0.531 nan 8.300 nan 0.000 0.507 4 G N 3.136 111.865 108.800 -0.119 0.000 2.562 4 G HA2 0.201 4.153 3.960 -0.014 0.000 0.275 4 G HA3 0.201 4.153 3.960 -0.014 0.000 0.275 4 G C 0.899 175.508 174.900 -0.484 0.000 1.196 4 G CA -0.597 44.344 45.100 -0.264 0.000 0.908 4 G HN 0.731 nan 8.290 nan 0.000 0.524 5 R N -0.751 119.413 120.500 -0.560 0.000 2.097 5 R HA -0.142 4.190 4.340 -0.014 0.000 0.236 5 R C 2.234 178.392 176.300 -0.236 0.000 1.135 5 R CA 2.199 57.945 56.100 -0.590 0.000 0.934 5 R CB -0.787 29.365 30.300 -0.247 0.000 0.846 5 R HN 0.477 nan 8.270 nan 0.000 0.431 6 c N 1.213 119.744 118.600 -0.116 0.000 2.466 6 c HA 0.075 4.637 4.570 -0.014 0.000 0.283 6 c C 1.439 175.532 174.090 0.005 0.000 1.472 6 c CA 0.146 56.458 56.329 -0.029 0.000 1.765 6 c CB -0.741 41.759 42.510 -0.016 0.000 1.724 6 c HN 0.504 nan 8.230 nan 0.000 0.560 7 E N -0.351 119.847 120.200 -0.003 0.000 2.481 7 E HA 0.174 4.515 4.350 -0.014 0.000 0.198 7 E C 1.186 177.996 176.600 0.350 0.000 1.027 7 E CA 0.107 56.567 56.400 0.099 0.000 0.900 7 E CB 0.225 29.928 29.700 0.005 0.000 0.993 7 E HN 0.621 nan 8.360 nan 0.000 0.482 8 L N -0.486 120.895 121.223 0.264 0.000 2.959 8 L HA 0.376 4.708 4.340 -0.014 0.000 0.259 8 L C 1.174 178.109 176.870 0.109 0.000 1.185 8 L CA 0.135 55.113 54.840 0.230 0.000 0.998 8 L CB 0.313 42.486 42.059 0.190 0.000 1.337 8 L HN -0.044 nan 8.230 nan 0.000 0.555 9 A N -0.821 122.076 122.820 0.128 0.000 2.026 9 A HA 0.386 4.698 4.320 -0.014 0.000 0.198 9 A C 2.071 179.706 177.584 0.084 0.000 1.390 9 A CA 0.678 52.783 52.037 0.113 0.000 0.915 9 A CB -0.175 18.914 19.000 0.148 0.000 0.974 9 A HN 0.331 nan 8.150 nan 0.000 0.477 10 A N 0.290 123.162 122.820 0.087 0.000 2.125 10 A HA 0.220 4.532 4.320 -0.014 0.000 0.219 10 A C 2.179 179.803 177.584 0.067 0.000 1.156 10 A CA 1.713 53.792 52.037 0.069 0.000 0.671 10 A CB -0.666 18.371 19.000 0.062 0.000 0.794 10 A HN 1.039 nan 8.150 nan 0.000 0.459 11 A N -0.641 122.236 122.820 0.094 0.000 2.067 11 A HA -0.033 4.279 4.320 -0.014 0.000 0.219 11 A C 2.110 179.815 177.584 0.201 0.000 1.158 11 A CA 1.440 53.573 52.037 0.159 0.000 0.661 11 A CB -0.478 18.632 19.000 0.182 0.000 0.801 11 A HN 0.544 nan 8.150 nan 0.000 0.452 12 M N -0.953 118.685 119.600 0.062 0.000 2.159 12 M HA -0.116 4.356 4.480 -0.014 0.000 0.263 12 M C 2.043 178.329 176.300 -0.024 0.000 1.063 12 M CA 1.687 56.975 55.300 -0.021 0.000 1.110 12 M CB -0.195 32.349 32.600 -0.093 0.000 1.374 12 M HN 0.346 nan 8.290 nan 0.000 0.411 13 K N 0.175 120.573 120.400 -0.004 0.000 2.505 13 K HA -0.055 4.257 4.320 -0.014 0.000 0.192 13 K C 1.736 178.305 176.600 -0.050 0.000 1.025 13 K CA 0.409 56.686 56.287 -0.017 0.000 1.086 13 K CB 0.221 32.726 32.500 0.009 0.000 0.840 13 K HN 0.172 nan 8.250 nan 0.000 0.514 14 R N -1.057 119.397 120.500 -0.076 0.000 2.373 14 R HA 0.062 4.394 4.340 -0.014 0.000 0.221 14 R C 0.225 176.273 176.300 -0.420 0.000 0.893 14 R CA 0.314 56.285 56.100 -0.214 0.000 1.049 14 R CB 0.370 30.532 30.300 -0.230 0.000 1.119 14 R HN 0.256 nan 8.270 nan 0.000 0.535 15 H N -1.447 117.550 119.070 -0.121 0.000 2.592 15 H HA 0.317 4.863 4.556 -0.015 0.000 0.279 15 H C 0.569 175.759 175.328 -0.229 0.000 1.089 15 H CA 0.593 56.544 56.048 -0.162 0.000 1.150 15 H CB 1.681 31.340 29.762 -0.171 0.000 1.575 15 H HN 0.413 nan 8.280 nan 0.000 0.547 16 G N 0.790 109.498 108.800 -0.153 0.000 2.136 16 G HA2 -0.277 3.675 3.960 -0.014 0.000 0.242 16 G HA3 -0.277 3.675 3.960 -0.014 0.000 0.242 16 G C 0.784 175.492 174.900 -0.320 0.000 0.989 16 G CA 0.403 45.358 45.100 -0.242 0.000 0.682 16 G HN 0.437 nan 8.290 nan 0.000 0.522 17 L N 0.170 121.253 121.223 -0.233 0.000 2.585 17 L HA 0.222 4.553 4.340 -0.014 0.000 0.226 17 L C 1.104 177.955 176.870 -0.032 0.000 1.113 17 L CA 0.008 54.708 54.840 -0.234 0.000 0.876 17 L CB 0.183 41.928 42.059 -0.524 0.000 1.072 17 L HN 0.230 nan 8.230 nan 0.000 0.468 18 D N 1.466 121.872 120.400 0.010 0.000 2.382 18 D HA -0.066 4.566 4.640 -0.014 0.000 0.259 18 D C 0.296 176.682 176.300 0.144 0.000 1.224 18 D CA 0.331 54.382 54.000 0.084 0.000 0.894 18 D CB 0.214 41.047 40.800 0.055 0.000 1.127 18 D HN 0.024 nan 8.370 nan 0.000 0.487 19 N N 2.873 121.692 118.700 0.198 0.000 2.740 19 N HA -0.306 4.426 4.740 -0.014 0.000 0.248 19 N C -1.103 174.526 175.510 0.199 0.000 1.062 19 N CA 0.417 53.578 53.050 0.185 0.000 0.704 19 N CB -1.765 36.792 38.487 0.116 0.000 0.968 19 N HN 0.485 nan 8.380 nan 0.000 0.547 20 Y N 1.237 121.612 120.300 0.124 0.000 2.341 20 Y HA 0.346 4.888 4.550 -0.013 0.000 0.340 20 Y C 0.946 176.917 175.900 0.119 0.000 0.997 20 Y CA -0.561 57.580 58.100 0.069 0.000 1.149 20 Y CB 0.643 39.090 38.460 -0.023 0.000 1.171 20 Y HN 0.179 nan 8.280 nan 0.000 0.494 21 R N 4.565 124.660 120.500 -0.674 0.000 3.209 21 R HA -0.211 4.121 4.340 -0.014 0.000 0.252 21 R C 1.017 177.092 176.300 -0.374 0.000 0.958 21 R CA 0.840 56.599 56.100 -0.568 0.000 0.651 21 R CB -1.715 28.175 30.300 -0.683 0.000 1.142 21 R HN 1.317 nan 8.270 nan 0.000 0.441 22 G N -1.373 107.272 108.800 -0.259 0.000 2.220 22 G HA2 -0.379 3.573 3.960 -0.014 0.000 0.269 22 G HA3 -0.379 3.573 3.960 -0.014 0.000 0.269 22 G C -0.291 174.470 174.900 -0.230 0.000 0.977 22 G CA 0.785 45.720 45.100 -0.274 0.000 0.634 22 G HN 0.410 nan 8.290 nan 0.000 0.539 23 Y N 1.223 121.533 120.300 0.016 0.000 2.331 23 Y HA 0.716 5.258 4.550 -0.013 0.000 0.338 23 Y C 0.798 176.802 175.900 0.174 0.000 0.992 23 Y CA -0.928 57.157 58.100 -0.025 0.000 1.121 23 Y CB 1.729 40.062 38.460 -0.212 0.000 1.184 23 Y HN 0.120 nan 8.280 nan 0.000 0.469 24 S N 2.215 118.053 115.700 0.230 0.000 2.593 24 S HA 0.068 4.529 4.470 -0.014 0.000 0.269 24 S C 1.256 176.084 174.600 0.379 0.000 1.334 24 S CA -0.576 57.762 58.200 0.230 0.000 1.015 24 S CB 0.441 63.722 63.200 0.135 0.000 0.912 24 S HN 0.755 nan 8.310 nan 0.000 0.541 25 L N 4.563 125.980 121.223 0.323 0.000 2.187 25 L HA 0.099 4.430 4.340 -0.014 0.000 0.213 25 L C 2.081 179.166 176.870 0.358 0.000 1.100 25 L CA 2.451 57.499 54.840 0.346 0.000 0.765 25 L CB -1.151 41.010 42.059 0.169 0.000 0.904 25 L HN 0.828 nan 8.230 nan 0.000 0.437 26 G N -1.044 107.896 108.800 0.234 0.000 2.484 26 G HA2 -0.212 3.740 3.960 -0.014 0.000 0.218 26 G HA3 -0.212 3.740 3.960 -0.014 0.000 0.218 26 G C 1.279 176.254 174.900 0.125 0.000 1.130 26 G CA 0.378 45.584 45.100 0.177 0.000 0.784 26 G HN 0.468 nan 8.290 nan 0.000 0.543 27 N N -0.391 118.324 118.700 0.026 0.000 2.521 27 N HA 0.001 4.733 4.740 -0.014 0.000 0.188 27 N C 1.010 176.231 175.510 -0.481 0.000 1.146 27 N CA 0.420 53.343 53.050 -0.212 0.000 0.893 27 N CB 0.032 38.319 38.487 -0.334 0.000 0.975 27 N HN 0.578 nan 8.380 nan 0.000 0.451 28 W N -0.365 120.853 121.300 -0.136 0.000 2.922 28 W HA 0.133 4.786 4.660 -0.013 0.000 0.260 28 W C 2.091 178.514 176.519 -0.161 0.000 1.088 28 W CA -0.251 56.954 57.345 -0.233 0.000 1.694 28 W CB -0.656 28.673 29.460 -0.218 0.000 1.064 28 W HN -0.250 nan 8.180 nan 0.000 0.611 29 V N 0.665 120.683 119.914 0.173 0.000 2.453 29 V HA -0.391 3.721 4.120 -0.014 0.000 0.252 29 V C 2.178 178.284 176.094 0.020 0.000 1.068 29 V CA 1.797 64.168 62.300 0.119 0.000 1.070 29 V CB -1.549 30.385 31.823 0.185 0.000 0.664 29 V HN 0.509 nan 8.190 nan 0.000 0.461 30 c N 0.962 119.517 118.600 -0.075 0.000 2.413 30 c HA -0.187 4.375 4.570 -0.014 0.000 0.277 30 c C 3.102 176.885 174.090 -0.511 0.000 1.228 30 c CA 1.160 57.175 56.329 -0.522 0.000 1.731 30 c CB -1.297 40.765 42.510 -0.747 0.000 2.042 30 c HN 0.591 nan 8.230 nan 0.000 0.468 31 A N 0.238 122.953 122.820 -0.175 0.000 2.076 31 A HA 0.112 4.424 4.320 -0.014 0.000 0.220 31 A C 2.448 179.973 177.584 -0.098 0.000 1.160 31 A CA 2.135 54.173 52.037 0.002 0.000 0.653 31 A CB -1.007 18.027 19.000 0.056 0.000 0.801 31 A HN 0.990 nan 8.150 nan 0.000 0.455 32 A N -0.095 122.612 122.820 -0.188 0.000 1.940 32 A HA -0.169 4.142 4.320 -0.014 0.000 0.219 32 A C 1.992 179.285 177.584 -0.485 0.000 1.176 32 A CA 2.200 54.090 52.037 -0.244 0.000 0.631 32 A CB -0.298 18.594 19.000 -0.179 0.000 0.814 32 A HN 0.412 nan 8.150 nan 0.000 0.446 33 K N -1.569 118.395 120.400 -0.728 0.000 2.444 33 K HA 0.162 4.474 4.320 -0.014 0.000 0.193 33 K C 0.005 176.202 176.600 -0.671 0.000 1.024 33 K CA 0.474 56.200 56.287 -0.936 0.000 1.077 33 K CB -0.355 31.628 32.500 -0.861 0.000 0.833 33 K HN 0.356 nan 8.250 nan 0.000 0.517 34 F N -0.382 119.415 119.950 -0.256 0.000 2.706 34 F HA 0.331 4.851 4.527 -0.012 0.000 0.313 34 F C 1.311 177.055 175.800 -0.094 0.000 1.096 34 F CA -0.238 57.671 58.000 -0.152 0.000 1.219 34 F CB 0.763 39.656 39.000 -0.179 0.000 1.051 34 F HN 0.004 nan 8.300 nan 0.000 0.568 35 E N -1.243 118.967 120.200 0.016 0.000 2.354 35 E HA 0.220 4.562 4.350 -0.014 0.000 0.203 35 E C 1.298 177.902 176.600 0.007 0.000 0.841 35 E CA 0.599 57.024 56.400 0.042 0.000 1.046 35 E CB 0.359 30.091 29.700 0.053 0.000 1.040 35 E HN 0.042 nan 8.360 nan 0.000 0.504 36 S N 0.400 116.067 115.700 -0.056 0.000 2.817 36 S HA 0.051 4.513 4.470 -0.014 0.000 0.262 36 S C 0.015 174.585 174.600 -0.048 0.000 1.051 36 S CA -0.087 58.095 58.200 -0.029 0.000 1.185 36 S CB 0.396 63.591 63.200 -0.008 0.000 1.152 36 S HN 0.189 nan 8.310 nan 0.000 0.653 37 N N 1.384 119.984 118.700 -0.167 0.000 2.746 37 N HA -0.228 4.503 4.740 -0.014 0.000 0.250 37 N C -0.659 174.841 175.510 -0.017 0.000 1.055 37 N CA 0.521 53.455 53.050 -0.194 0.000 0.699 37 N CB -2.279 36.191 38.487 -0.028 0.000 0.919 37 N HN 0.295 nan 8.380 nan 0.000 0.548 38 F N -3.334 116.633 119.950 0.028 0.000 3.091 38 F HA -0.284 4.235 4.527 -0.012 0.000 0.288 38 F C 0.729 176.581 175.800 0.088 0.000 0.907 38 F CA 1.082 59.110 58.000 0.048 0.000 1.028 38 F CB -1.809 37.253 39.000 0.104 0.000 1.022 38 F HN 0.576 nan 8.300 nan 0.000 0.665 39 N N -0.356 118.437 118.700 0.155 0.000 2.235 39 N HA 0.545 5.277 4.740 -0.014 0.000 0.293 39 N C 0.474 176.031 175.510 0.078 0.000 1.083 39 N CA -0.016 53.123 53.050 0.148 0.000 0.801 39 N CB 1.559 40.123 38.487 0.130 0.000 1.559 39 N HN 0.014 nan 8.380 nan 0.000 0.472 40 T N -0.629 113.979 114.554 0.089 0.000 3.105 40 T HA 0.179 4.521 4.350 -0.014 0.000 0.253 40 T C 0.599 175.338 174.700 0.065 0.000 1.047 40 T CA 0.226 62.361 62.100 0.058 0.000 0.944 40 T CB -0.023 68.873 68.868 0.048 0.000 1.016 40 T HN 0.541 nan 8.240 nan 0.000 0.544 41 Q N 0.737 120.578 119.800 0.068 0.000 2.179 41 Q HA 0.480 4.811 4.340 -0.014 0.000 0.213 41 Q C 0.161 176.183 176.000 0.036 0.000 0.833 41 Q CA -0.403 55.433 55.803 0.054 0.000 0.990 41 Q CB 0.865 29.638 28.738 0.058 0.000 1.132 41 Q HN 0.573 nan 8.270 nan 0.000 0.493 42 A N 1.597 124.436 122.820 0.033 0.000 2.280 42 A HA 0.519 4.831 4.320 -0.014 0.000 0.320 42 A C -0.064 177.519 177.584 -0.001 0.000 1.366 42 A CA -0.252 51.796 52.037 0.019 0.000 0.938 42 A CB 0.175 19.191 19.000 0.027 0.000 1.157 42 A HN 0.144 nan 8.150 nan 0.000 0.536 43 T N 0.220 114.757 114.554 -0.028 0.000 2.916 43 T HA 0.685 5.027 4.350 -0.014 0.000 0.305 43 T C -0.754 173.893 174.700 -0.088 0.000 1.119 43 T CA -0.865 61.189 62.100 -0.077 0.000 1.008 43 T CB 1.331 70.112 68.868 -0.146 0.000 1.129 43 T HN 0.578 nan 8.240 nan 0.000 0.480 44 N N -0.216 118.424 118.700 -0.101 0.000 2.455 44 N HA 0.592 5.324 4.740 -0.014 0.000 0.278 44 N C -0.831 174.621 175.510 -0.096 0.000 1.291 44 N CA -1.170 51.833 53.050 -0.079 0.000 0.780 44 N CB 2.546 41.012 38.487 -0.036 0.000 1.520 44 N HN 0.680 nan 8.380 nan 0.000 0.486 45 R N 0.383 120.844 120.500 -0.065 0.000 2.541 45 R HA 0.421 4.753 4.340 -0.014 0.000 0.254 45 R C -0.963 175.327 176.300 -0.018 0.000 1.130 45 R CA -0.243 55.829 56.100 -0.047 0.000 1.152 45 R CB 0.575 30.855 30.300 -0.034 0.000 1.222 45 R HN 0.658 nan 8.270 nan 0.000 0.579 46 N N -1.841 116.858 118.700 -0.001 0.000 2.262 46 N HA 0.196 4.927 4.740 -0.014 0.000 0.295 46 N C -0.236 175.280 175.510 0.011 0.000 1.161 46 N CA -0.682 52.374 53.050 0.010 0.000 0.767 46 N CB 2.218 40.720 38.487 0.025 0.000 1.499 46 N HN 0.450 nan 8.380 nan 0.000 0.476 47 T N -0.762 113.799 114.554 0.012 0.000 2.822 47 T HA -0.134 4.208 4.350 -0.014 0.000 0.270 47 T C 0.495 175.203 174.700 0.013 0.000 1.064 47 T CA 1.239 63.345 62.100 0.010 0.000 1.131 47 T CB -0.178 68.697 68.868 0.011 0.000 0.858 47 T HN 0.492 nan 8.240 nan 0.000 0.483 48 D N 0.217 120.629 120.400 0.020 0.000 2.363 48 D HA 0.172 4.804 4.640 -0.014 0.000 0.220 48 D C 1.815 178.126 176.300 0.019 0.000 0.994 48 D CA 0.843 54.859 54.000 0.026 0.000 0.890 48 D CB -0.218 40.608 40.800 0.044 0.000 0.906 48 D HN 0.529 nan 8.370 nan 0.000 0.530 49 G N 0.632 109.441 108.800 0.015 0.000 2.199 49 G HA2 -0.287 3.665 3.960 -0.014 0.000 0.254 49 G HA3 -0.287 3.665 3.960 -0.014 0.000 0.254 49 G C 0.449 175.360 174.900 0.018 0.000 0.982 49 G CA 0.438 45.544 45.100 0.010 0.000 0.632 49 G HN 0.428 nan 8.290 nan 0.000 0.529 50 S N 0.621 116.340 115.700 0.031 0.000 2.564 50 S HA 0.641 5.102 4.470 -0.014 0.000 0.278 50 S C 0.384 175.014 174.600 0.051 0.000 1.333 50 S CA 0.487 58.719 58.200 0.053 0.000 1.048 50 S CB 1.951 65.199 63.200 0.080 0.000 0.900 50 S HN 0.482 nan 8.310 nan 0.000 0.505 51 T N 2.155 116.757 114.554 0.081 0.000 2.923 51 T HA 0.550 4.892 4.350 -0.014 0.000 0.281 51 T C -0.654 174.060 174.700 0.024 0.000 0.995 51 T CA -0.664 61.444 62.100 0.014 0.000 0.985 51 T CB 0.775 69.639 68.868 -0.006 0.000 1.114 51 T HN 0.664 nan 8.240 nan 0.000 0.548 52 D N -0.759 119.531 120.400 -0.183 0.000 2.493 52 D HA 0.558 5.190 4.640 -0.014 0.000 0.239 52 D C -1.386 174.683 176.300 -0.386 0.000 1.049 52 D CA -0.231 53.718 54.000 -0.085 0.000 1.008 52 D CB 1.480 42.253 40.800 -0.045 0.000 1.398 52 D HN 0.448 nan 8.370 nan 0.000 0.513 53 Y N -0.408 119.916 120.300 0.039 0.000 2.401 53 Y HA 0.499 5.040 4.550 -0.015 0.000 0.330 53 Y C 0.746 176.664 175.900 0.030 0.000 1.071 53 Y CA -0.458 57.663 58.100 0.034 0.000 1.049 53 Y CB 2.110 40.592 38.460 0.036 0.000 1.239 53 Y HN 0.653 nan 8.280 nan 0.000 0.437 54 G N 1.824 110.701 108.800 0.130 0.000 2.782 54 G HA2 -0.290 3.662 3.960 -0.014 0.000 0.228 54 G HA3 -0.290 3.662 3.960 -0.014 0.000 0.228 54 G C 0.546 175.479 174.900 0.056 0.000 1.372 54 G CA -0.077 45.075 45.100 0.087 0.000 0.862 54 G HN 0.964 nan 8.290 nan 0.000 0.547 55 I N 0.166 120.756 120.570 0.034 0.000 2.614 55 I HA -0.011 4.151 4.170 -0.014 0.000 0.258 55 I C 2.478 178.618 176.117 0.038 0.000 1.189 55 I CA 1.335 62.644 61.300 0.015 0.000 1.462 55 I CB -0.223 37.760 38.000 -0.029 0.000 1.092 55 I HN 0.481 nan 8.210 nan 0.000 0.442 56 L N -0.004 121.253 121.223 0.057 0.000 2.156 56 L HA -0.103 4.228 4.340 -0.014 0.000 0.208 56 L C 0.921 177.877 176.870 0.144 0.000 1.095 56 L CA 0.551 55.460 54.840 0.115 0.000 0.770 56 L CB -0.517 41.597 42.059 0.091 0.000 0.914 56 L HN 0.293 nan 8.230 nan 0.000 0.439 57 Q N 0.539 120.402 119.800 0.105 0.000 2.453 57 Q HA -0.189 4.143 4.340 -0.014 0.000 0.330 57 Q C -0.480 175.571 176.000 0.084 0.000 1.417 57 Q CA 0.257 56.114 55.803 0.089 0.000 0.902 57 Q CB -1.514 27.268 28.738 0.074 0.000 1.154 57 Q HN 0.463 nan 8.270 nan 0.000 0.395 58 I N 1.243 121.887 120.570 0.123 0.000 2.713 58 I HA 0.191 4.352 4.170 -0.014 0.000 0.300 58 I C 0.733 176.981 176.117 0.218 0.000 1.009 58 I CA -0.785 60.586 61.300 0.117 0.000 1.305 58 I CB 0.828 38.896 38.000 0.114 0.000 1.430 58 I HN 0.266 nan 8.210 nan 0.000 0.546 59 N N 1.867 120.706 118.700 0.231 0.000 2.430 59 N HA 0.124 4.856 4.740 -0.014 0.000 0.292 59 N C 0.037 175.709 175.510 0.269 0.000 1.051 59 N CA -0.681 52.517 53.050 0.246 0.000 0.917 59 N CB 1.694 40.293 38.487 0.186 0.000 1.164 59 N HN 0.509 nan 8.380 nan 0.000 0.484 60 S N 0.933 116.798 115.700 0.275 0.000 2.474 60 S HA -0.031 4.431 4.470 -0.014 0.000 0.235 60 S C 1.480 176.117 174.600 0.063 0.000 0.997 60 S CA 0.462 58.762 58.200 0.167 0.000 0.949 60 S CB -0.170 63.160 63.200 0.216 0.000 0.766 60 S HN 0.463 nan 8.310 nan 0.000 0.517 61 R N -0.398 120.133 120.500 0.053 0.000 2.081 61 R HA -0.063 4.269 4.340 -0.014 0.000 0.235 61 R C 1.545 177.689 176.300 -0.260 0.000 1.131 61 R CA 1.477 57.516 56.100 -0.102 0.000 0.960 61 R CB -0.605 29.663 30.300 -0.053 0.000 0.856 61 R HN 0.570 nan 8.270 nan 0.000 0.436 62 W N -2.027 119.191 121.300 -0.136 0.000 2.777 62 W HA 0.109 4.760 4.660 -0.014 0.000 0.260 62 W C 1.789 178.019 176.519 -0.482 0.000 1.194 62 W CA -0.609 56.523 57.345 -0.355 0.000 1.447 62 W CB -0.370 28.804 29.460 -0.477 0.000 1.009 62 W HN 0.028 nan 8.180 nan 0.000 0.613 63 W N -0.445 120.949 121.300 0.157 0.000 2.678 63 W HA 0.124 4.776 4.660 -0.013 0.000 0.282 63 W C 1.189 177.713 176.519 0.009 0.000 1.137 63 W CA 0.775 58.164 57.345 0.073 0.000 1.515 63 W CB -0.561 28.924 29.460 0.041 0.000 1.101 63 W HN -0.330 nan 8.180 nan 0.000 0.564 64 c N -0.769 117.940 118.600 0.181 0.000 2.967 64 c HA 0.617 5.179 4.570 -0.014 0.000 0.372 64 c C -0.236 173.821 174.090 -0.054 0.000 1.455 64 c CA -1.209 55.142 56.329 0.036 0.000 1.638 64 c CB 0.642 43.123 42.510 -0.048 0.000 2.096 64 c HN 0.203 nan 8.230 nan 0.000 0.466 65 N N 1.196 119.841 118.700 -0.091 0.000 2.426 65 N HA 0.377 5.109 4.740 -0.014 0.000 0.257 65 N C -0.072 175.358 175.510 -0.133 0.000 1.002 65 N CA -0.020 52.977 53.050 -0.089 0.000 0.942 65 N CB 0.659 39.113 38.487 -0.056 0.000 1.112 65 N HN 0.858 nan 8.380 nan 0.000 0.499 66 D N 1.904 122.250 120.400 -0.090 0.000 2.502 66 D HA 0.183 4.815 4.640 -0.014 0.000 0.232 66 D C 1.146 177.452 176.300 0.009 0.000 1.137 66 D CA 0.472 54.450 54.000 -0.037 0.000 0.827 66 D CB -0.319 40.526 40.800 0.075 0.000 1.141 66 D HN 0.606 nan 8.370 nan 0.000 0.517 67 G N 2.072 110.866 108.800 -0.009 0.000 2.234 67 G HA2 -0.422 3.530 3.960 -0.014 0.000 0.260 67 G HA3 -0.422 3.530 3.960 -0.014 0.000 0.260 67 G C 1.201 176.100 174.900 -0.002 0.000 0.987 67 G CA 0.503 45.598 45.100 -0.009 0.000 0.625 67 G HN 0.606 nan 8.290 nan 0.000 0.532 68 R N 0.614 121.125 120.500 0.018 0.000 2.310 68 R HA 0.276 4.607 4.340 -0.014 0.000 0.202 68 R C 0.335 176.635 176.300 0.001 0.000 0.933 68 R CA 1.022 57.131 56.100 0.015 0.000 1.054 68 R CB -0.275 30.044 30.300 0.032 0.000 0.985 68 R HN 0.533 nan 8.270 nan 0.000 0.489 69 T N -0.156 114.392 114.554 -0.010 0.000 2.874 69 T HA 0.466 4.808 4.350 -0.014 0.000 0.321 69 T C -2.657 172.000 174.700 -0.071 0.000 1.075 69 T CA -2.271 59.804 62.100 -0.042 0.000 0.966 69 T CB 1.882 70.725 68.868 -0.040 0.000 1.001 69 T HN -0.092 nan 8.240 nan 0.000 0.476 70 P HA 0.474 nan 4.420 nan 0.000 0.277 70 P C 1.130 178.348 177.300 -0.136 0.000 1.240 70 P CA 0.441 63.487 63.100 -0.089 0.000 0.798 70 P CB 0.644 32.302 31.700 -0.069 0.000 0.979 71 G N 1.004 109.718 108.800 -0.143 0.000 2.168 71 G HA2 -0.223 3.729 3.960 -0.014 0.000 0.257 71 G HA3 -0.223 3.729 3.960 -0.014 0.000 0.257 71 G C 0.305 175.026 174.900 -0.297 0.000 0.997 71 G CA 0.435 45.417 45.100 -0.196 0.000 0.708 71 G HN 0.798 nan 8.290 nan 0.000 0.520 72 S N -1.182 114.364 115.700 -0.256 0.000 2.585 72 S HA 0.669 5.130 4.470 -0.014 0.000 0.277 72 S C 1.385 175.838 174.600 -0.245 0.000 1.241 72 S CA -0.051 57.960 58.200 -0.315 0.000 1.041 72 S CB 1.807 64.884 63.200 -0.206 0.000 0.987 72 S HN 0.386 nan 8.310 nan 0.000 0.512 73 R N 1.443 121.781 120.500 -0.269 0.000 2.062 73 R HA 0.059 4.391 4.340 -0.014 0.000 0.226 73 R C 0.282 176.532 176.300 -0.085 0.000 1.125 73 R CA 0.840 56.841 56.100 -0.165 0.000 0.966 73 R CB -0.595 29.614 30.300 -0.150 0.000 0.861 73 R HN 0.857 nan 8.270 nan 0.000 0.433 74 N N 0.434 119.104 118.700 -0.051 0.000 2.727 74 N HA -0.175 4.557 4.740 -0.014 0.000 0.251 74 N C 0.038 175.604 175.510 0.093 0.000 1.040 74 N CA 0.238 53.314 53.050 0.044 0.000 0.712 74 N CB -1.184 37.307 38.487 0.006 0.000 0.912 74 N HN 0.271 nan 8.380 nan 0.000 0.545 75 L N -1.067 120.250 121.223 0.157 0.000 2.478 75 L HA -0.050 4.282 4.340 -0.014 0.000 0.223 75 L C 2.070 179.085 176.870 0.241 0.000 1.140 75 L CA 0.744 55.702 54.840 0.196 0.000 0.842 75 L CB -0.211 41.989 42.059 0.236 0.000 0.953 75 L HN 0.508 nan 8.230 nan 0.000 0.452 76 c N -0.327 118.455 118.600 0.303 0.000 2.435 76 c HA -0.029 4.533 4.570 -0.014 0.000 0.279 76 c C 1.330 175.479 174.090 0.099 0.000 1.321 76 c CA -0.203 56.239 56.329 0.187 0.000 1.752 76 c CB -0.998 41.620 42.510 0.180 0.000 1.959 76 c HN 0.658 nan 8.230 nan 0.000 0.500 77 N N 0.349 119.101 118.700 0.087 0.000 2.740 77 N HA -0.158 4.574 4.740 -0.014 0.000 0.248 77 N C -0.734 174.790 175.510 0.023 0.000 1.062 77 N CA 0.996 54.073 53.050 0.045 0.000 0.704 77 N CB -1.144 37.368 38.487 0.042 0.000 0.968 77 N HN 0.568 nan 8.380 nan 0.000 0.547 78 I N -0.233 120.345 120.570 0.013 0.000 2.918 78 I HA 0.294 4.456 4.170 -0.014 0.000 0.301 78 I C -2.217 173.881 176.117 -0.032 0.000 1.312 78 I CA -1.716 59.580 61.300 -0.007 0.000 1.007 78 I CB 2.689 40.686 38.000 -0.005 0.000 1.281 78 I HN -0.226 nan 8.210 nan 0.000 0.440 79 P HA 0.071 nan 4.420 nan 0.000 0.267 79 P C 0.547 177.783 177.300 -0.107 0.000 1.205 79 P CA -0.086 62.971 63.100 -0.071 0.000 0.765 79 P CB 0.702 32.377 31.700 -0.042 0.000 0.828 80 c N 2.102 120.567 118.600 -0.224 0.000 2.413 80 c HA -0.147 4.415 4.570 -0.014 0.000 0.276 80 c C 2.869 176.877 174.090 -0.137 0.000 1.248 80 c CA 1.835 57.949 56.329 -0.358 0.000 1.742 80 c CB -1.780 40.050 42.510 -1.133 0.000 2.017 80 c HN 0.731 nan 8.230 nan 0.000 0.481 81 S N 1.563 117.229 115.700 -0.058 0.000 2.537 81 S HA -0.003 4.459 4.470 -0.014 0.000 0.240 81 S C 1.670 176.289 174.600 0.032 0.000 0.981 81 S CA 1.081 59.313 58.200 0.054 0.000 0.948 81 S CB -0.443 62.796 63.200 0.066 0.000 0.759 81 S HN 0.643 nan 8.310 nan 0.000 0.531 82 A N 0.996 123.815 122.820 -0.001 0.000 2.216 82 A HA 0.281 4.592 4.320 -0.014 0.000 0.214 82 A C 1.991 179.579 177.584 0.007 0.000 1.160 82 A CA 0.788 52.825 52.037 0.001 0.000 0.725 82 A CB -0.504 18.489 19.000 -0.012 0.000 0.784 82 A HN 0.611 nan 8.150 nan 0.000 0.472 83 L N -1.913 119.322 121.223 0.019 0.000 2.349 83 L HA 0.141 4.473 4.340 -0.014 0.000 0.200 83 L C 2.088 178.982 176.870 0.040 0.000 1.064 83 L CA 0.200 55.052 54.840 0.020 0.000 0.821 83 L CB -0.478 41.598 42.059 0.028 0.000 1.027 83 L HN 0.240 nan 8.230 nan 0.000 0.476 84 L N -0.022 121.246 121.223 0.075 0.000 2.351 84 L HA -0.143 4.189 4.340 -0.014 0.000 0.220 84 L C 1.540 178.452 176.870 0.070 0.000 1.127 84 L CA 0.325 55.215 54.840 0.083 0.000 0.786 84 L CB -0.331 41.795 42.059 0.112 0.000 0.914 84 L HN 0.154 nan 8.230 nan 0.000 0.443 85 S N -0.965 114.771 115.700 0.060 0.000 2.593 85 S HA 0.015 4.477 4.470 -0.014 0.000 0.269 85 S C 1.533 176.179 174.600 0.076 0.000 1.334 85 S CA 0.133 58.371 58.200 0.062 0.000 1.015 85 S CB 1.296 64.526 63.200 0.050 0.000 0.912 85 S HN 0.387 nan 8.310 nan 0.000 0.541 86 S N 2.241 117.999 115.700 0.097 0.000 2.387 86 S HA -0.159 4.303 4.470 -0.014 0.000 0.230 86 S C 0.578 175.271 174.600 0.156 0.000 1.035 86 S CA 1.210 59.502 58.200 0.154 0.000 1.014 86 S CB -0.513 62.766 63.200 0.133 0.000 0.836 86 S HN 0.806 nan 8.310 nan 0.000 0.466 87 D N 0.568 121.029 120.400 0.102 0.000 2.350 87 D HA 0.310 4.942 4.640 -0.014 0.000 0.249 87 D C 0.169 176.498 176.300 0.049 0.000 1.119 87 D CA -0.136 53.917 54.000 0.088 0.000 0.886 87 D CB 0.596 41.435 40.800 0.066 0.000 1.195 87 D HN 0.371 nan 8.370 nan 0.000 0.437 88 I N 2.400 122.986 120.570 0.027 0.000 4.160 88 I HA -0.043 4.119 4.170 -0.014 0.000 0.325 88 I C 1.697 177.754 176.117 -0.100 0.000 1.455 88 I CA -0.054 61.207 61.300 -0.066 0.000 1.142 88 I CB 0.499 38.410 38.000 -0.148 0.000 1.262 88 I HN 0.321 nan 8.210 nan 0.000 0.483 89 T N 1.187 115.777 114.554 0.059 0.000 2.685 89 T HA -0.248 4.094 4.350 -0.014 0.000 0.268 89 T C 2.009 176.758 174.700 0.081 0.000 1.034 89 T CA 2.007 64.232 62.100 0.209 0.000 1.149 89 T CB -0.033 68.924 68.868 0.149 0.000 0.860 89 T HN 0.508 nan 8.240 nan 0.000 0.449 90 A N 0.850 123.675 122.820 0.009 0.000 1.984 90 A HA 0.158 4.470 4.320 -0.014 0.000 0.214 90 A C 2.510 180.059 177.584 -0.058 0.000 1.173 90 A CA 0.958 52.987 52.037 -0.013 0.000 0.673 90 A CB -0.466 18.530 19.000 -0.007 0.000 0.830 90 A HN 0.395 nan 8.150 nan 0.000 0.453 91 S N 0.205 115.855 115.700 -0.084 0.000 2.440 91 S HA -0.152 4.310 4.470 -0.014 0.000 0.240 91 S C 1.696 176.218 174.600 -0.130 0.000 1.014 91 S CA 1.528 59.671 58.200 -0.096 0.000 0.980 91 S CB -0.387 62.754 63.200 -0.098 0.000 0.775 91 S HN 0.372 nan 8.310 nan 0.000 0.499 92 V N 2.474 122.277 119.914 -0.184 0.000 2.667 92 V HA -0.097 4.014 4.120 -0.014 0.000 0.252 92 V C 2.071 178.076 176.094 -0.150 0.000 1.065 92 V CA 1.029 63.209 62.300 -0.201 0.000 1.083 92 V CB -0.736 30.923 31.823 -0.273 0.000 0.692 92 V HN 0.435 nan 8.190 nan 0.000 0.468 93 N N -0.213 118.421 118.700 -0.111 0.000 2.184 93 N HA -0.232 4.499 4.740 -0.014 0.000 0.190 93 N C 1.842 177.300 175.510 -0.087 0.000 1.011 93 N CA 1.923 54.921 53.050 -0.087 0.000 0.867 93 N CB -0.570 37.884 38.487 -0.054 0.000 0.993 93 N HN 0.578 nan 8.380 nan 0.000 0.433 94 c N 0.383 118.921 118.600 -0.103 0.000 2.505 94 c HA 0.286 4.848 4.570 -0.014 0.000 0.279 94 c C 2.671 176.648 174.090 -0.187 0.000 1.316 94 c CA 0.661 56.897 56.329 -0.156 0.000 1.720 94 c CB -1.114 41.290 42.510 -0.177 0.000 2.050 94 c HN 0.461 nan 8.230 nan 0.000 0.493 95 A N 0.086 122.834 122.820 -0.120 0.000 2.125 95 A HA -0.137 4.175 4.320 -0.014 0.000 0.219 95 A C 2.102 179.667 177.584 -0.032 0.000 1.156 95 A CA 1.433 53.466 52.037 -0.008 0.000 0.671 95 A CB -0.540 18.466 19.000 0.010 0.000 0.794 95 A HN 0.762 nan 8.150 nan 0.000 0.459 96 K N -0.546 119.803 120.400 -0.084 0.000 2.097 96 K HA -0.079 4.233 4.320 -0.014 0.000 0.206 96 K C 1.415 178.066 176.600 0.085 0.000 1.049 96 K CA 1.513 57.771 56.287 -0.048 0.000 0.933 96 K CB -0.049 32.395 32.500 -0.092 0.000 0.717 96 K HN 0.362 nan 8.250 nan 0.000 0.442 97 K N -0.110 120.319 120.400 0.049 0.000 2.402 97 K HA 0.231 4.543 4.320 -0.014 0.000 0.204 97 K C 1.292 177.943 176.600 0.086 0.000 1.056 97 K CA -0.116 56.225 56.287 0.089 0.000 1.069 97 K CB 0.614 33.159 32.500 0.075 0.000 0.888 97 K HN 0.017 nan 8.250 nan 0.000 0.546 98 I N 0.969 121.564 120.570 0.042 0.000 2.530 98 I HA -0.264 3.898 4.170 -0.014 0.000 0.257 98 I C 1.660 177.932 176.117 0.257 0.000 1.179 98 I CA 1.144 62.456 61.300 0.019 0.000 1.440 98 I CB -0.061 37.924 38.000 -0.024 0.000 1.087 98 I HN -0.067 nan 8.210 nan 0.000 0.440 99 V N -1.042 119.048 119.914 0.293 0.000 2.599 99 V HA -0.131 3.981 4.120 -0.014 0.000 0.245 99 V C 2.355 178.555 176.094 0.178 0.000 1.046 99 V CA 1.447 63.916 62.300 0.282 0.000 1.065 99 V CB -0.144 31.874 31.823 0.325 0.000 0.703 99 V HN 0.406 nan 8.190 nan 0.000 0.464 100 S N 0.522 116.310 115.700 0.147 0.000 2.465 100 S HA -0.261 4.201 4.470 -0.014 0.000 0.241 100 S C 1.709 176.372 174.600 0.104 0.000 1.000 100 S CA 1.584 59.844 58.200 0.100 0.000 0.964 100 S CB -0.569 62.690 63.200 0.098 0.000 0.763 100 S HN 0.654 nan 8.310 nan 0.000 0.512 101 D N 0.273 120.759 120.400 0.143 0.000 2.378 101 D HA 0.087 4.719 4.640 -0.014 0.000 0.227 101 D C 1.355 177.715 176.300 0.100 0.000 1.012 101 D CA 1.010 55.095 54.000 0.141 0.000 0.905 101 D CB -0.466 40.460 40.800 0.210 0.000 0.895 101 D HN 0.582 nan 8.370 nan 0.000 0.532 102 G N 1.122 109.977 108.800 0.091 0.000 2.175 102 G HA2 -0.330 3.621 3.960 -0.014 0.000 0.244 102 G HA3 -0.330 3.621 3.960 -0.014 0.000 0.244 102 G C 0.857 175.801 174.900 0.073 0.000 0.982 102 G CA 0.556 45.695 45.100 0.065 0.000 0.641 102 G HN 0.493 nan 8.290 nan 0.000 0.527 103 N N 0.960 119.722 118.700 0.103 0.000 2.299 103 N HA 0.424 5.156 4.740 -0.014 0.000 0.187 103 N C 1.424 177.021 175.510 0.146 0.000 1.099 103 N CA 1.407 54.519 53.050 0.102 0.000 0.867 103 N CB -0.135 38.401 38.487 0.081 0.000 0.974 103 N HN 1.864 nan 8.380 nan 0.000 0.477 104 G N 1.369 110.278 108.800 0.183 0.000 2.598 104 G HA2 -0.320 3.632 3.960 -0.014 0.000 0.244 104 G HA3 -0.320 3.632 3.960 -0.014 0.000 0.244 104 G C 0.502 175.541 174.900 0.233 0.000 1.302 104 G CA 0.218 45.454 45.100 0.227 0.000 0.903 104 G HN 0.235 nan 8.290 nan 0.000 0.575 105 M N 0.708 120.304 119.600 -0.007 0.000 2.686 105 M HA 0.006 4.478 4.480 -0.014 0.000 0.246 105 M C 2.048 178.519 176.300 0.285 0.000 1.096 105 M CA 1.000 56.201 55.300 -0.164 0.000 1.076 105 M CB -0.294 31.536 32.600 -1.284 0.000 1.504 105 M HN 0.528 nan 8.290 nan 0.000 0.524 106 N N 1.143 119.999 118.700 0.260 0.000 2.519 106 N HA -0.086 4.646 4.740 -0.014 0.000 0.186 106 N C 1.328 176.948 175.510 0.183 0.000 1.062 106 N CA 1.317 54.508 53.050 0.234 0.000 0.910 106 N CB 0.122 38.705 38.487 0.160 0.000 0.958 106 N HN 0.366 nan 8.380 nan 0.000 0.445 107 A N -0.749 122.203 122.820 0.220 0.000 1.975 107 A HA 0.042 4.354 4.320 -0.014 0.000 0.215 107 A C 0.733 178.245 177.584 -0.121 0.000 1.170 107 A CA 0.002 52.023 52.037 -0.026 0.000 0.656 107 A CB -0.317 18.556 19.000 -0.211 0.000 0.821 107 A HN 0.317 nan 8.150 nan 0.000 0.449 108 W N -0.691 120.639 121.300 0.051 0.000 2.316 108 W HA 0.385 5.036 4.660 -0.015 0.000 0.321 108 W C 0.671 177.250 176.519 0.101 0.000 1.203 108 W CA -0.410 56.974 57.345 0.065 0.000 1.214 108 W CB 1.491 30.972 29.460 0.035 0.000 1.169 108 W HN -0.035 nan 8.180 nan 0.000 0.561 109 V N 2.561 122.618 119.914 0.240 0.000 2.788 109 V HA -0.113 3.998 4.120 -0.014 0.000 0.241 109 V C 1.987 178.150 176.094 0.114 0.000 1.083 109 V CA 1.606 63.995 62.300 0.149 0.000 1.103 109 V CB -0.379 31.484 31.823 0.065 0.000 0.800 109 V HN 0.737 nan 8.190 nan 0.000 0.476 110 A N -0.489 122.399 122.820 0.114 0.000 1.908 110 A HA -0.293 4.019 4.320 -0.014 0.000 0.218 110 A C 1.919 179.469 177.584 -0.057 0.000 1.181 110 A CA 2.048 54.088 52.037 0.005 0.000 0.627 110 A CB -1.016 18.000 19.000 0.025 0.000 0.818 110 A HN 0.763 nan 8.150 nan 0.000 0.445 111 W N 0.757 122.006 121.300 -0.085 0.000 2.424 111 W HA -0.141 4.511 4.660 -0.014 0.000 0.264 111 W C 2.035 178.458 176.519 -0.159 0.000 1.229 111 W CA 1.460 58.710 57.345 -0.157 0.000 1.208 111 W CB -0.045 29.307 29.460 -0.180 0.000 1.127 111 W HN 0.340 nan 8.180 nan 0.000 0.588 112 R N -0.133 120.151 120.500 -0.360 0.000 2.246 112 R HA -0.020 4.312 4.340 -0.014 0.000 0.199 112 R C 1.422 177.415 176.300 -0.511 0.000 0.984 112 R CA 1.332 57.065 56.100 -0.611 0.000 1.015 112 R CB -0.187 30.009 30.300 -0.172 0.000 0.930 112 R HN 0.086 nan 8.270 nan 0.000 0.475 113 N N -0.122 118.344 118.700 -0.389 0.000 2.646 113 N HA 0.069 4.801 4.740 -0.014 0.000 0.214 113 N C 1.353 176.629 175.510 -0.389 0.000 1.042 113 N CA 0.578 53.433 53.050 -0.326 0.000 0.925 113 N CB 0.058 38.414 38.487 -0.217 0.000 1.383 113 N HN 0.066 nan 8.380 nan 0.000 0.439 114 R N -0.202 120.006 120.500 -0.486 0.000 2.119 114 R HA 0.154 4.485 4.340 -0.014 0.000 0.222 114 R C 1.400 177.326 176.300 -0.622 0.000 1.088 114 R CA 0.914 56.593 56.100 -0.701 0.000 0.984 114 R CB 0.023 29.549 30.300 -1.290 0.000 0.884 114 R HN 0.218 nan 8.270 nan 0.000 0.447 115 c N -0.274 117.983 118.600 -0.573 0.000 2.820 115 c HA 0.164 4.726 4.570 -0.014 0.000 0.323 115 c C 0.977 174.760 174.090 -0.511 0.000 1.279 115 c CA -0.647 55.424 56.329 -0.430 0.000 1.790 115 c CB 0.008 42.357 42.510 -0.268 0.000 2.328 115 c HN 0.282 nan 8.230 nan 0.000 0.579 116 K N 0.948 120.850 120.400 -0.829 0.000 2.350 116 K HA 0.386 4.698 4.320 -0.014 0.000 0.279 116 K C 1.072 177.442 176.600 -0.384 0.000 1.027 116 K CA 1.037 56.867 56.287 -0.761 0.000 0.969 116 K CB 0.175 32.072 32.500 -1.005 0.000 0.954 116 K HN 0.452 nan 8.250 nan 0.000 0.474 117 G N 2.157 110.809 108.800 -0.248 0.000 2.162 117 G HA2 -0.288 3.664 3.960 -0.014 0.000 0.260 117 G HA3 -0.288 3.664 3.960 -0.014 0.000 0.260 117 G C 0.123 174.971 174.900 -0.088 0.000 0.976 117 G CA 0.822 45.838 45.100 -0.141 0.000 0.655 117 G HN 0.903 nan 8.290 nan 0.000 0.533 118 T N -2.196 112.309 114.554 -0.081 0.000 2.807 118 T HA 0.601 4.943 4.350 -0.014 0.000 0.277 118 T C -0.800 173.934 174.700 0.057 0.000 1.006 118 T CA 0.266 62.367 62.100 0.002 0.000 1.006 118 T CB 2.115 70.998 68.868 0.025 0.000 1.274 118 T HN 0.441 nan 8.240 nan 0.000 0.569 119 D N 1.010 121.492 120.400 0.136 0.000 2.467 119 D HA 0.316 4.948 4.640 -0.014 0.000 0.220 119 D C 1.009 177.503 176.300 0.323 0.000 1.103 119 D CA -0.773 53.327 54.000 0.167 0.000 0.886 119 D CB 0.898 41.778 40.800 0.133 0.000 1.025 119 D HN 0.255 nan 8.370 nan 0.000 0.514 120 V N 2.031 122.098 119.914 0.255 0.000 2.548 120 V HA -0.221 3.891 4.120 -0.014 0.000 0.249 120 V C 2.276 178.595 176.094 0.374 0.000 1.055 120 V CA 1.309 63.784 62.300 0.293 0.000 1.065 120 V CB -0.451 31.434 31.823 0.104 0.000 0.681 120 V HN 0.529 nan 8.190 nan 0.000 0.462 121 Q N 0.165 120.108 119.800 0.238 0.000 2.368 121 Q HA -0.108 4.224 4.340 -0.014 0.000 0.210 121 Q C 2.074 178.188 176.000 0.190 0.000 0.982 121 Q CA 1.578 57.490 55.803 0.182 0.000 0.884 121 Q CB -0.409 28.404 28.738 0.125 0.000 0.933 121 Q HN 0.665 nan 8.270 nan 0.000 0.460 122 A N -1.699 121.257 122.820 0.227 0.000 2.275 122 A HA 0.062 4.374 4.320 -0.014 0.000 0.212 122 A C 1.187 178.821 177.584 0.083 0.000 1.201 122 A CA -0.328 51.782 52.037 0.121 0.000 0.843 122 A CB -0.302 18.730 19.000 0.054 0.000 0.873 122 A HN 0.312 nan 8.150 nan 0.000 0.492 123 W N -0.067 121.278 121.300 0.074 0.000 2.574 123 W HA 0.135 4.785 4.660 -0.016 0.000 0.282 123 W C 1.856 178.424 176.519 0.082 0.000 1.197 123 W CA 0.748 58.142 57.345 0.081 0.000 1.376 123 W CB -0.069 29.450 29.460 0.097 0.000 1.091 123 W HN 0.373 nan 8.180 nan 0.000 0.569 124 I N -0.490 120.269 120.570 0.314 0.000 3.444 124 I HA 0.143 4.304 4.170 -0.014 0.000 0.287 124 I C 0.553 176.754 176.117 0.139 0.000 1.302 124 I CA 0.238 61.664 61.300 0.211 0.000 1.368 124 I CB -0.529 37.581 38.000 0.182 0.000 1.048 124 I HN -0.271 nan 8.210 nan 0.000 0.487 125 R N 2.151 122.722 120.500 0.118 0.000 2.489 125 R HA 0.307 4.638 4.340 -0.014 0.000 0.287 125 R C 1.242 177.569 176.300 0.044 0.000 1.053 125 R CA 0.764 56.905 56.100 0.067 0.000 1.036 125 R CB 0.542 30.867 30.300 0.041 0.000 0.966 125 R HN 0.518 nan 8.270 nan 0.000 0.432 126 G N 1.626 110.448 108.800 0.036 0.000 2.253 126 G HA2 -0.306 3.646 3.960 -0.014 0.000 0.251 126 G HA3 -0.306 3.646 3.960 -0.014 0.000 0.251 126 G C 0.190 175.106 174.900 0.027 0.000 0.998 126 G CA -0.087 45.028 45.100 0.024 0.000 0.621 126 G HN 0.635 nan 8.290 nan 0.000 0.524 127 c N 1.855 120.479 118.600 0.040 0.000 2.514 127 c HA 0.590 5.152 4.570 -0.014 0.000 0.392 127 c C 1.245 175.357 174.090 0.036 0.000 1.294 127 c CA -0.663 55.687 56.329 0.036 0.000 1.957 127 c CB 0.444 42.981 42.510 0.045 0.000 2.541 127 c HN 0.592 nan 8.230 nan 0.000 0.569 128 R N 3.194 123.710 120.500 0.026 0.000 2.370 128 R HA 0.556 4.888 4.340 -0.014 0.000 0.309 128 R C -0.865 175.452 176.300 0.028 0.000 1.059 128 R CA 0.425 56.540 56.100 0.024 0.000 0.981 128 R CB 0.095 30.404 30.300 0.016 0.000 0.972 128 R HN 0.775 nan 8.270 nan 0.000 0.437 129 L N 0.000 121.241 121.223 0.030 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 129 L CA 0.000 54.859 54.840 0.032 0.000 0.813 129 L CB 0.000 42.085 42.059 0.043 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502