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 2x9t_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.034 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 R N 3.017 123.536 120.500 0.032 0.000 2.808 3 R HA 0.107 4.447 4.340 -0.000 0.000 0.248 3 R C 0.782 177.105 176.300 0.039 0.000 1.539 3 R CA 0.197 56.318 56.100 0.034 0.000 1.071 3 R CB -0.590 29.727 30.300 0.028 0.000 1.172 3 R HN 0.749 nan 8.270 nan 0.000 0.579 4 I N 1.246 121.844 120.570 0.047 0.000 3.252 4 I HA -0.126 4.044 4.170 -0.000 0.000 0.151 4 I C 1.279 177.430 176.117 0.057 0.000 1.031 4 I CA 0.446 61.778 61.300 0.055 0.000 1.364 4 I CB -0.380 37.657 38.000 0.063 0.000 1.211 4 I HN 0.403 nan 8.210 nan 0.000 0.436 5 A N 0.400 123.260 122.820 0.067 0.000 2.332 5 A HA 0.483 4.803 4.320 -0.000 0.000 0.258 5 A C 0.888 178.505 177.584 0.055 0.000 1.087 5 A CA 0.157 52.235 52.037 0.068 0.000 0.802 5 A CB -0.462 18.590 19.000 0.086 0.000 1.042 5 A HN 0.867 nan 8.150 nan 0.000 0.489 6 G N -0.504 108.324 108.800 0.046 0.000 2.596 6 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.334 6 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.334 6 G C 0.210 175.127 174.900 0.029 0.000 1.351 6 G CA 0.535 45.655 45.100 0.032 0.000 0.965 6 G HN 1.726 nan 8.290 nan 0.000 0.533 7 V N 1.564 121.492 119.914 0.023 0.000 2.192 7 V HA 0.483 4.603 4.120 -0.000 0.000 0.264 7 V C -0.054 176.057 176.094 0.028 0.000 1.155 7 V CA 0.258 62.571 62.300 0.021 0.000 1.005 7 V CB 0.265 32.095 31.823 0.011 0.000 1.201 7 V HN 0.534 nan 8.190 nan 0.000 0.468 8 E N 3.588 123.812 120.200 0.039 0.000 2.265 8 E HA 0.512 4.862 4.350 -0.000 0.000 0.262 8 E C -1.282 175.350 176.600 0.053 0.000 0.889 8 E CA -0.675 55.755 56.400 0.051 0.000 0.789 8 E CB 2.478 32.219 29.700 0.067 0.000 1.221 8 E HN 0.423 nan 8.360 nan 0.000 0.414 9 I N 4.032 124.633 120.570 0.051 0.000 2.778 9 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 9 I C -2.155 173.998 176.117 0.060 0.000 1.236 9 I CA -1.733 59.596 61.300 0.048 0.000 1.089 9 I CB 0.241 38.263 38.000 0.035 0.000 1.601 9 I HN 0.224 nan 8.210 nan 0.000 0.573 10 P HA 0.490 nan 4.420 nan 0.000 0.279 10 P C -0.359 176.974 177.300 0.056 0.000 1.239 10 P CA -0.370 62.786 63.100 0.094 0.000 0.789 10 P CB 1.654 33.425 31.700 0.119 0.000 0.933 11 R N 0.681 121.214 120.500 0.054 0.000 2.962 11 R HA 0.328 4.668 4.340 -0.000 0.000 0.256 11 R C 0.435 176.751 176.300 0.027 0.000 1.199 11 R CA -0.949 55.171 56.100 0.033 0.000 1.012 11 R CB 0.354 30.672 30.300 0.031 0.000 1.289 11 R HN 0.317 nan 8.270 nan 0.000 0.462 12 N N 0.280 118.991 118.700 0.019 0.000 2.653 12 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 12 N C -0.971 174.543 175.510 0.006 0.000 1.154 12 N CA 1.636 54.694 53.050 0.014 0.000 0.780 12 N CB -0.530 37.970 38.487 0.021 0.000 1.155 12 N HN 0.367 nan 8.380 nan 0.000 0.570 13 K N 0.139 120.536 120.400 -0.006 0.000 2.444 13 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 13 K C -0.018 176.558 176.600 -0.040 0.000 0.993 13 K CA -0.797 55.473 56.287 -0.029 0.000 0.847 13 K CB 1.920 34.386 32.500 -0.056 0.000 1.340 13 K HN -0.043 nan 8.250 nan 0.000 0.446 14 R N 1.009 121.480 120.500 -0.049 0.000 2.585 14 R HA -0.021 4.319 4.340 -0.000 0.000 0.275 14 R C 0.930 177.197 176.300 -0.056 0.000 1.018 14 R CA 0.015 56.088 56.100 -0.044 0.000 1.072 14 R CB 0.001 30.275 30.300 -0.043 0.000 0.953 14 R HN 0.443 nan 8.270 nan 0.000 0.419 15 V N -0.335 119.559 119.914 -0.034 0.000 3.515 15 V HA -0.058 4.062 4.120 -0.000 0.000 0.298 15 V C 0.599 176.676 176.094 -0.029 0.000 1.206 15 V CA 1.151 63.435 62.300 -0.027 0.000 1.253 15 V CB -0.899 30.921 31.823 -0.004 0.000 1.035 15 V HN 0.808 nan 8.190 nan 0.000 0.428 16 D N -0.912 119.457 120.400 -0.051 0.000 2.457 16 D HA 0.024 4.664 4.640 -0.000 0.000 0.254 16 D C 1.438 177.684 176.300 -0.090 0.000 1.097 16 D CA 0.688 54.659 54.000 -0.048 0.000 0.870 16 D CB 0.214 40.994 40.800 -0.033 0.000 1.253 16 D HN 0.367 nan 8.370 nan 0.000 0.500 17 V N 0.912 120.740 119.914 -0.143 0.000 3.307 17 V HA 0.271 4.391 4.120 -0.000 0.000 0.253 17 V C 2.634 178.485 176.094 -0.406 0.000 1.149 17 V CA 0.941 63.095 62.300 -0.242 0.000 1.112 17 V CB -0.036 31.634 31.823 -0.254 0.000 0.777 17 V HN 0.321 nan 8.190 nan 0.000 0.464 18 A N 0.931 123.570 122.820 -0.301 0.000 1.883 18 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 18 A C 2.080 179.578 177.584 -0.143 0.000 1.186 18 A CA 1.590 53.465 52.037 -0.270 0.000 0.624 18 A CB -0.504 18.432 19.000 -0.106 0.000 0.822 18 A HN 0.375 nan 8.150 nan 0.000 0.444 19 L N 0.098 121.270 121.223 -0.085 0.000 2.127 19 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 19 L C 2.564 179.415 176.870 -0.031 0.000 1.089 19 L CA 2.248 57.071 54.840 -0.027 0.000 0.757 19 L CB -2.350 39.700 42.059 -0.015 0.000 0.899 19 L HN 0.365 nan 8.230 nan 0.000 0.434 20 T N -1.093 113.412 114.554 -0.081 0.000 2.759 20 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 20 T C 1.582 176.365 174.700 0.138 0.000 1.042 20 T CA 1.050 63.133 62.100 -0.029 0.000 1.140 20 T CB -0.397 68.429 68.868 -0.069 0.000 0.864 20 T HN 0.356 nan 8.240 nan 0.000 0.455 21 Y N 0.437 120.725 120.300 -0.020 0.000 2.572 21 Y HA 0.147 4.697 4.550 -0.000 0.000 0.340 21 Y C -0.072 175.834 175.900 0.009 0.000 1.224 21 Y CA -0.830 57.267 58.100 -0.004 0.000 1.260 21 Y CB -0.339 38.123 38.460 0.003 0.000 1.078 21 Y HN 0.156 nan 8.280 nan 0.000 0.491 22 I N -0.913 119.745 120.570 0.146 0.000 2.433 22 I HA 0.076 4.246 4.170 -0.000 0.000 0.292 22 I C -0.379 175.787 176.117 0.082 0.000 1.001 22 I CA -1.441 59.922 61.300 0.104 0.000 1.119 22 I CB 0.720 38.759 38.000 0.066 0.000 1.289 22 I HN -0.070 nan 8.210 nan 0.000 0.438 23 Y N 5.956 126.254 120.300 -0.003 0.000 2.587 23 Y HA 0.449 4.999 4.550 -0.000 0.000 0.344 23 Y C 1.132 177.004 175.900 -0.046 0.000 1.061 23 Y CA 0.867 58.953 58.100 -0.023 0.000 1.370 23 Y CB 0.151 38.600 38.460 -0.018 0.000 1.163 23 Y HN 0.810 nan 8.280 nan 0.000 0.527 24 G N 5.343 113.934 108.800 -0.348 0.000 2.175 24 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.182 24 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.182 24 G C -0.470 174.230 174.900 -0.334 0.000 1.003 24 G CA -0.097 44.835 45.100 -0.280 0.000 0.666 24 G HN 0.630 nan 8.290 nan 0.000 0.506 25 I N 0.317 120.716 120.570 -0.284 0.000 2.607 25 I HA 0.666 4.836 4.170 -0.000 0.000 0.290 25 I C 0.496 176.486 176.117 -0.212 0.000 1.129 25 I CA -0.479 60.638 61.300 -0.306 0.000 1.042 25 I CB 2.140 40.010 38.000 -0.216 0.000 1.242 25 I HN 0.220 nan 8.210 nan 0.000 0.421 26 G N 2.973 111.641 108.800 -0.221 0.000 2.949 26 G HA2 0.352 4.312 3.960 -0.000 0.000 0.285 26 G HA3 0.352 4.312 3.960 -0.000 0.000 0.285 26 G C 0.229 175.058 174.900 -0.118 0.000 1.395 26 G CA -0.435 44.578 45.100 -0.144 0.000 0.901 26 G HN 0.556 nan 8.290 nan 0.000 0.519 27 K N -0.416 119.934 120.400 -0.083 0.000 2.163 27 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 27 K C 2.369 178.935 176.600 -0.057 0.000 1.048 27 K CA 2.870 59.120 56.287 -0.062 0.000 0.928 27 K CB -0.628 31.844 32.500 -0.046 0.000 0.716 27 K HN 0.545 nan 8.250 nan 0.000 0.459 28 A N 0.930 123.706 122.820 -0.074 0.000 1.821 28 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 28 A C 2.018 179.570 177.584 -0.054 0.000 1.216 28 A CA 1.915 53.917 52.037 -0.058 0.000 0.615 28 A CB -0.777 18.178 19.000 -0.075 0.000 0.862 28 A HN 0.428 nan 8.150 nan 0.000 0.450 29 R N -0.055 120.353 120.500 -0.154 0.000 2.316 29 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 29 R C 2.070 178.364 176.300 -0.011 0.000 1.137 29 R CA 0.711 56.711 56.100 -0.165 0.000 1.012 29 R CB -0.549 29.302 30.300 -0.748 0.000 0.859 29 R HN 0.565 nan 8.270 nan 0.000 0.474 30 A N 1.851 124.648 122.820 -0.038 0.000 1.823 30 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 30 A C 1.420 179.027 177.584 0.037 0.000 1.225 30 A CA 0.884 52.918 52.037 -0.005 0.000 0.604 30 A CB -0.171 18.804 19.000 -0.042 0.000 0.878 30 A HN 0.134 nan 8.150 nan 0.000 0.450 31 K N 0.086 120.499 120.400 0.023 0.000 2.878 31 K HA 0.007 4.327 4.320 -0.000 0.000 0.242 31 K C 0.946 177.588 176.600 0.069 0.000 0.985 31 K CA 0.347 56.656 56.287 0.035 0.000 1.168 31 K CB 0.117 32.627 32.500 0.017 0.000 0.993 31 K HN 0.562 nan 8.250 nan 0.000 0.476 32 E N -0.069 120.200 120.200 0.116 0.000 2.629 32 E HA 0.079 4.429 4.350 -0.000 0.000 0.197 32 E C 1.393 178.141 176.600 0.247 0.000 0.955 32 E CA 0.333 56.843 56.400 0.184 0.000 1.191 32 E CB 0.051 29.898 29.700 0.245 0.000 1.175 32 E HN 0.170 nan 8.360 nan 0.000 0.501 33 A N 1.589 124.598 122.820 0.315 0.000 2.172 33 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 33 A C 2.170 179.874 177.584 0.201 0.000 1.154 33 A CA 0.529 52.788 52.037 0.370 0.000 0.701 33 A CB -0.411 18.838 19.000 0.414 0.000 0.789 33 A HN 0.258 nan 8.150 nan 0.000 0.465 34 L N -0.453 120.850 121.223 0.133 0.000 2.095 34 L HA -0.139 4.201 4.340 -0.000 0.000 0.204 34 L C 2.750 179.647 176.870 0.044 0.000 1.080 34 L CA 1.483 56.367 54.840 0.074 0.000 0.759 34 L CB -0.442 41.648 42.059 0.052 0.000 0.914 34 L HN 0.687 nan 8.230 nan 0.000 0.439 35 E N 0.022 120.251 120.200 0.048 0.000 2.072 35 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 35 E C 1.115 177.703 176.600 -0.019 0.000 0.982 35 E CA 0.666 57.077 56.400 0.018 0.000 0.803 35 E CB -0.167 29.550 29.700 0.028 0.000 0.755 35 E HN 0.210 nan 8.360 nan 0.000 0.453 36 K N 1.172 121.554 120.400 -0.031 0.000 2.591 36 K HA 0.027 4.347 4.320 -0.000 0.000 0.197 36 K C 0.757 177.231 176.600 -0.210 0.000 1.026 36 K CA 0.966 57.143 56.287 -0.183 0.000 1.127 36 K CB 0.268 32.552 32.500 -0.360 0.000 0.871 36 K HN 0.448 nan 8.250 nan 0.000 0.507 37 T N -5.510 108.993 114.554 -0.086 0.000 3.594 37 T HA 0.183 4.533 4.350 -0.000 0.000 0.315 37 T C 0.982 175.664 174.700 -0.030 0.000 0.912 37 T CA 0.078 62.142 62.100 -0.060 0.000 0.985 37 T CB 0.167 69.030 68.868 -0.009 0.000 1.201 37 T HN 0.182 nan 8.240 nan 0.000 0.569 38 G N 2.195 110.977 108.800 -0.030 0.000 2.337 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.290 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.290 38 G C 0.078 174.974 174.900 -0.006 0.000 1.003 38 G CA 0.529 45.618 45.100 -0.018 0.000 0.825 38 G HN 0.766 nan 8.290 nan 0.000 0.509 39 I N 0.735 121.306 120.570 0.003 0.000 2.287 39 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 39 I C 0.679 176.802 176.117 0.010 0.000 1.069 39 I CA -0.939 60.366 61.300 0.009 0.000 1.237 39 I CB 0.653 38.664 38.000 0.019 0.000 1.418 39 I HN 0.144 nan 8.210 nan 0.000 0.481 40 N N 8.824 127.527 118.700 0.005 0.000 2.301 40 N HA -0.039 4.701 4.740 -0.000 0.000 0.267 40 N C -1.764 173.748 175.510 0.004 0.000 1.304 40 N CA -0.622 52.430 53.050 0.003 0.000 0.851 40 N CB 0.816 39.304 38.487 0.001 0.000 1.070 40 N HN 0.260 nan 8.380 nan 0.000 0.483 41 P HA -0.017 nan 4.420 nan 0.000 0.219 41 P C -0.118 177.177 177.300 -0.007 0.000 1.150 41 P CA 0.935 64.035 63.100 -0.001 0.000 0.814 41 P CB 0.157 31.857 31.700 0.000 0.000 0.787 42 A N -0.265 122.552 122.820 -0.005 0.000 2.604 42 A HA 0.229 4.549 4.320 -0.000 0.000 0.248 42 A C 0.907 178.487 177.584 -0.006 0.000 1.466 42 A CA 0.469 52.502 52.037 -0.007 0.000 1.222 42 A CB -1.522 17.474 19.000 -0.005 0.000 0.945 42 A HN 0.271 nan 8.150 nan 0.000 0.600 43 T N -2.857 111.693 114.554 -0.006 0.000 2.708 43 T HA 0.813 5.163 4.350 -0.000 0.000 0.256 43 T C -0.232 174.463 174.700 -0.007 0.000 0.946 43 T CA -0.884 61.213 62.100 -0.004 0.000 1.039 43 T CB 1.118 69.985 68.868 -0.001 0.000 1.557 43 T HN 0.231 nan 8.240 nan 0.000 0.576 44 R N -0.733 119.765 120.500 -0.004 0.000 2.680 44 R HA 0.482 4.822 4.340 -0.000 0.000 0.269 44 R C 0.775 177.075 176.300 0.001 0.000 1.026 44 R CA -0.695 55.402 56.100 -0.004 0.000 0.889 44 R CB 1.409 31.708 30.300 -0.002 0.000 1.241 44 R HN 0.443 nan 8.270 nan 0.000 0.463 45 V N 1.786 121.700 119.914 0.001 0.000 2.759 45 V HA -0.189 3.931 4.120 -0.000 0.000 0.256 45 V C 2.414 178.514 176.094 0.010 0.000 1.080 45 V CA 1.751 64.056 62.300 0.008 0.000 1.101 45 V CB -0.438 31.392 31.823 0.012 0.000 0.698 45 V HN 0.673 nan 8.190 nan 0.000 0.477 46 K N 1.142 121.547 120.400 0.008 0.000 2.160 46 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 46 K C -0.302 176.302 176.600 0.008 0.000 1.047 46 K CA 1.775 58.068 56.287 0.009 0.000 0.930 46 K CB 0.016 32.520 32.500 0.007 0.000 0.720 46 K HN 0.769 nan 8.250 nan 0.000 0.450 47 D N 0.425 120.829 120.400 0.007 0.000 2.478 47 D HA 0.305 4.945 4.640 -0.000 0.000 0.240 47 D C -0.935 175.369 176.300 0.007 0.000 1.364 47 D CA -0.568 53.436 54.000 0.006 0.000 0.987 47 D CB 1.083 41.886 40.800 0.005 0.000 1.328 47 D HN 0.169 nan 8.370 nan 0.000 0.584 48 L N -1.432 119.796 121.223 0.008 0.000 2.666 48 L HA 0.628 4.968 4.340 -0.000 0.000 0.259 48 L C -1.063 175.813 176.870 0.009 0.000 0.919 48 L CA -0.912 53.933 54.840 0.009 0.000 0.927 48 L CB 1.811 43.877 42.059 0.011 0.000 1.423 48 L HN 0.152 nan 8.230 nan 0.000 0.426 49 T N 1.616 116.175 114.554 0.008 0.000 2.946 49 T HA 0.006 4.356 4.350 -0.000 0.000 0.312 49 T C 1.248 175.954 174.700 0.010 0.000 1.066 49 T CA -0.007 62.098 62.100 0.008 0.000 1.138 49 T CB 0.801 69.672 68.868 0.006 0.000 1.014 49 T HN 0.710 nan 8.240 nan 0.000 0.544 50 E N 1.673 121.879 120.200 0.010 0.000 2.147 50 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 50 E C 2.416 179.024 176.600 0.013 0.000 1.005 50 E CA 1.517 57.924 56.400 0.012 0.000 0.810 50 E CB -0.423 29.283 29.700 0.010 0.000 0.736 50 E HN 0.777 nan 8.360 nan 0.000 0.460 51 A N 1.462 124.288 122.820 0.010 0.000 1.865 51 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 51 A C 2.052 179.643 177.584 0.012 0.000 1.191 51 A CA 1.858 53.901 52.037 0.009 0.000 0.623 51 A CB -0.615 18.389 19.000 0.005 0.000 0.826 51 A HN 0.251 nan 8.150 nan 0.000 0.444 52 E N -0.409 119.798 120.200 0.012 0.000 2.160 52 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 52 E C 1.969 178.583 176.600 0.023 0.000 0.991 52 E CA 1.261 57.670 56.400 0.016 0.000 0.810 52 E CB -0.313 29.395 29.700 0.013 0.000 0.742 52 E HN 0.459 nan 8.360 nan 0.000 0.466 53 V N 0.669 120.597 119.914 0.023 0.000 2.229 53 V HA -0.233 3.887 4.120 -0.000 0.000 0.243 53 V C 2.323 178.436 176.094 0.032 0.000 1.042 53 V CA 1.506 63.822 62.300 0.028 0.000 1.000 53 V CB -0.566 31.271 31.823 0.023 0.000 0.637 53 V HN 0.127 nan 8.190 nan 0.000 0.446 54 V N 0.406 120.336 119.914 0.027 0.000 2.469 54 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 54 V C 2.563 178.677 176.094 0.032 0.000 1.064 54 V CA 2.405 64.722 62.300 0.028 0.000 1.066 54 V CB -0.958 30.878 31.823 0.021 0.000 0.667 54 V HN 0.518 nan 8.190 nan 0.000 0.461 55 R N -0.254 120.263 120.500 0.029 0.000 2.075 55 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 55 R C 2.360 178.692 176.300 0.053 0.000 1.126 55 R CA 1.231 57.350 56.100 0.031 0.000 0.963 55 R CB -0.262 30.049 30.300 0.017 0.000 0.858 55 R HN 0.411 nan 8.270 nan 0.000 0.435 56 L N 1.684 122.941 121.223 0.058 0.000 2.017 56 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 56 L C 2.329 179.258 176.870 0.098 0.000 1.073 56 L CA 1.909 56.800 54.840 0.084 0.000 0.745 56 L CB -0.993 41.109 42.059 0.071 0.000 0.894 56 L HN 0.288 nan 8.230 nan 0.000 0.432 57 R N -0.420 120.125 120.500 0.075 0.000 2.249 57 R HA -0.160 4.180 4.340 -0.000 0.000 0.230 57 R C 1.743 178.084 176.300 0.069 0.000 1.121 57 R CA 0.923 57.066 56.100 0.072 0.000 0.997 57 R CB 0.191 30.523 30.300 0.053 0.000 0.867 57 R HN 0.480 nan 8.270 nan 0.000 0.465 58 E N 0.130 120.373 120.200 0.073 0.000 2.012 58 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 58 E C 1.244 177.893 176.600 0.081 0.000 0.977 58 E CA 0.928 57.368 56.400 0.067 0.000 0.832 58 E CB -0.885 28.854 29.700 0.065 0.000 0.790 58 E HN 0.308 nan 8.360 nan 0.000 0.466 59 Y N 1.454 121.722 120.300 -0.054 0.000 2.715 59 Y HA -0.094 4.456 4.550 -0.000 0.000 0.332 59 Y C 1.387 177.203 175.900 -0.140 0.000 1.213 59 Y CA 0.113 58.138 58.100 -0.125 0.000 1.304 59 Y CB -0.159 38.242 38.460 -0.099 0.000 1.041 59 Y HN -0.159 nan 8.280 nan 0.000 0.502 60 V N -1.444 118.467 119.914 -0.005 0.000 3.264 60 V HA -0.036 4.084 4.120 -0.000 0.000 0.217 60 V C 1.602 177.765 176.094 0.117 0.000 1.236 60 V CA 0.662 63.044 62.300 0.136 0.000 1.287 60 V CB 0.097 32.059 31.823 0.231 0.000 1.241 60 V HN 0.103 nan 8.190 nan 0.000 0.518 61 E N 0.183 120.437 120.200 0.089 0.000 2.511 61 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 61 E C 1.250 177.864 176.600 0.023 0.000 1.066 61 E CA 0.813 57.260 56.400 0.080 0.000 0.871 61 E CB 0.114 29.855 29.700 0.068 0.000 0.863 61 E HN 0.640 nan 8.360 nan 0.000 0.520 62 N N -1.760 116.912 118.700 -0.046 0.000 2.503 62 N HA 0.025 4.765 4.740 -0.000 0.000 0.210 62 N C 1.119 176.522 175.510 -0.179 0.000 1.077 62 N CA 0.568 53.572 53.050 -0.077 0.000 0.855 62 N CB 0.323 38.776 38.487 -0.055 0.000 1.323 62 N HN -0.084 nan 8.380 nan 0.000 0.452 63 T N 0.587 114.899 114.554 -0.404 0.000 2.504 63 T HA -0.089 4.261 4.350 -0.000 0.000 0.243 63 T C -0.098 174.351 174.700 -0.419 0.000 1.206 63 T CA 1.317 63.000 62.100 -0.695 0.000 1.356 63 T CB -0.510 67.375 68.868 -1.639 0.000 0.910 63 T HN 0.349 nan 8.240 nan 0.000 0.393 64 W N 3.063 124.287 121.300 -0.126 0.000 2.331 64 W HA 0.530 5.190 4.660 0.000 0.000 0.306 64 W C 0.859 177.356 176.519 -0.038 0.000 1.162 64 W CA -2.167 55.134 57.345 -0.073 0.000 1.232 64 W CB 0.003 29.416 29.460 -0.078 0.000 1.235 64 W HN 0.371 nan 8.180 nan 0.000 0.479 65 K N 3.925 124.451 120.400 0.209 0.000 2.519 65 K HA 0.034 4.354 4.320 -0.000 0.000 0.196 65 K C 0.110 176.804 176.600 0.158 0.000 1.041 65 K CA 0.540 56.914 56.287 0.146 0.000 0.954 65 K CB -0.136 32.420 32.500 0.094 0.000 0.774 65 K HN 0.709 nan 8.250 nan 0.000 0.480 66 L N -1.005 120.282 121.223 0.107 0.000 0.586 66 L HA -0.169 4.171 4.340 -0.000 0.000 0.356 66 L C 0.033 177.061 176.870 0.263 0.000 0.928 66 L CA 0.041 54.981 54.840 0.166 0.000 1.223 66 L CB -0.877 41.265 42.059 0.138 0.000 0.017 66 L HN 0.219 nan 8.230 nan 0.000 0.091 67 E N 1.045 121.379 120.200 0.223 0.000 2.494 67 E HA 0.342 4.692 4.350 -0.000 0.000 0.262 67 E C 1.235 177.820 176.600 -0.025 0.000 1.294 67 E CA 1.403 57.809 56.400 0.010 0.000 1.062 67 E CB -0.029 29.643 29.700 -0.046 0.000 0.982 67 E HN 0.914 nan 8.360 nan 0.000 0.495 68 G N 1.433 110.162 108.800 -0.118 0.000 2.987 68 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.363 68 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.363 68 G C 0.058 174.948 174.900 -0.016 0.000 1.224 68 G CA 1.434 46.494 45.100 -0.066 0.000 1.042 68 G HN 0.877 nan 8.290 nan 0.000 0.644 69 E N -1.015 119.194 120.200 0.015 0.000 2.804 69 E HA 0.268 4.618 4.350 -0.000 0.000 0.340 69 E C 0.377 177.000 176.600 0.038 0.000 1.066 69 E CA -0.102 56.319 56.400 0.035 0.000 0.659 69 E CB -0.510 29.204 29.700 0.023 0.000 1.350 69 E HN 0.382 nan 8.360 nan 0.000 0.419 70 L N 2.544 123.825 121.223 0.097 0.000 2.515 70 L HA 0.259 4.599 4.340 -0.000 0.000 0.202 70 L C 2.291 179.221 176.870 0.100 0.000 1.056 70 L CA -0.007 54.914 54.840 0.136 0.000 0.847 70 L CB -0.253 41.950 42.059 0.241 0.000 1.131 70 L HN 0.362 nan 8.230 nan 0.000 0.484 71 R N 1.511 122.019 120.500 0.013 0.000 2.162 71 R HA -0.272 4.068 4.340 -0.000 0.000 0.245 71 R C 2.151 178.420 176.300 -0.052 0.000 1.129 71 R CA 2.387 58.411 56.100 -0.128 0.000 0.940 71 R CB -0.896 29.165 30.300 -0.399 0.000 0.875 71 R HN 0.357 nan 8.270 nan 0.000 0.437 72 A N -0.030 122.759 122.820 -0.052 0.000 1.948 72 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 72 A C 2.198 179.780 177.584 -0.004 0.000 1.177 72 A CA 2.027 54.047 52.037 -0.030 0.000 0.636 72 A CB -0.744 18.241 19.000 -0.024 0.000 0.815 72 A HN 0.702 nan 8.150 nan 0.000 0.449 73 E N -0.377 119.832 120.200 0.016 0.000 2.028 73 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 73 E C 1.918 178.538 176.600 0.034 0.000 0.984 73 E CA 1.235 57.652 56.400 0.028 0.000 0.800 73 E CB -0.144 29.580 29.700 0.040 0.000 0.758 73 E HN 0.291 nan 8.360 nan 0.000 0.448 74 V N 1.660 121.604 119.914 0.049 0.000 2.278 74 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 74 V C 2.508 178.622 176.094 0.034 0.000 1.062 74 V CA 2.132 64.465 62.300 0.056 0.000 1.038 74 V CB -0.941 30.935 31.823 0.089 0.000 0.646 74 V HN 0.470 nan 8.190 nan 0.000 0.447 75 A N -0.361 122.467 122.820 0.013 0.000 1.930 75 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 75 A C 2.414 180.000 177.584 0.004 0.000 1.175 75 A CA 1.816 53.849 52.037 -0.007 0.000 0.627 75 A CB -0.697 18.288 19.000 -0.026 0.000 0.815 75 A HN 0.590 nan 8.150 nan 0.000 0.443 76 A N 0.648 123.474 122.820 0.009 0.000 1.933 76 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 76 A C 1.934 179.532 177.584 0.024 0.000 1.175 76 A CA 1.704 53.749 52.037 0.013 0.000 0.628 76 A CB -0.610 18.398 19.000 0.013 0.000 0.814 76 A HN 0.583 nan 8.150 nan 0.000 0.444 77 N N 0.397 119.116 118.700 0.032 0.000 2.058 77 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 77 N C 1.757 177.301 175.510 0.056 0.000 1.037 77 N CA 1.733 54.808 53.050 0.042 0.000 0.848 77 N CB -0.533 37.982 38.487 0.047 0.000 1.021 77 N HN 0.564 nan 8.380 nan 0.000 0.422 78 I N 1.463 122.076 120.570 0.071 0.000 2.151 78 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 78 I C 2.528 178.698 176.117 0.088 0.000 1.080 78 I CA 1.142 62.513 61.300 0.118 0.000 1.339 78 I CB -0.294 37.739 38.000 0.055 0.000 1.039 78 I HN 0.073 nan 8.210 nan 0.000 0.409 79 K N 1.437 121.862 120.400 0.042 0.000 2.152 79 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 79 K C 2.163 178.783 176.600 0.032 0.000 1.048 79 K CA 1.503 57.807 56.287 0.029 0.000 0.933 79 K CB -0.326 32.181 32.500 0.013 0.000 0.721 79 K HN 0.276 nan 8.250 nan 0.000 0.447 80 R N 0.314 120.834 120.500 0.034 0.000 2.092 80 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 80 R C 2.373 178.690 176.300 0.029 0.000 1.119 80 R CA 0.981 57.097 56.100 0.028 0.000 0.970 80 R CB -0.217 30.098 30.300 0.026 0.000 0.864 80 R HN 0.135 nan 8.270 nan 0.000 0.440 81 L N 0.625 121.873 121.223 0.040 0.000 2.450 81 L HA -0.093 4.247 4.340 -0.000 0.000 0.224 81 L C 2.116 179.002 176.870 0.026 0.000 1.149 81 L CA 0.664 55.521 54.840 0.028 0.000 0.816 81 L CB -0.134 41.943 42.059 0.030 0.000 0.932 81 L HN 0.294 nan 8.230 nan 0.000 0.449 82 M N 0.253 119.874 119.600 0.035 0.000 2.738 82 M HA 0.049 4.529 4.480 -0.000 0.000 0.295 82 M C 0.575 176.887 176.300 0.019 0.000 1.266 82 M CA 0.069 55.385 55.300 0.028 0.000 0.985 82 M CB -0.405 32.213 32.600 0.031 0.000 1.365 82 M HN 0.212 nan 8.290 nan 0.000 0.492 83 D N 1.329 121.739 120.400 0.017 0.000 2.296 83 D HA -0.084 4.556 4.640 -0.000 0.000 0.248 83 D C 1.508 177.815 176.300 0.013 0.000 1.162 83 D CA 0.698 54.706 54.000 0.014 0.000 0.956 83 D CB -0.204 40.604 40.800 0.014 0.000 1.011 83 D HN 0.314 nan 8.370 nan 0.000 0.404 84 I N -0.217 120.361 120.570 0.013 0.000 3.030 84 I HA 0.210 4.380 4.170 -0.000 0.000 0.270 84 I C 1.053 177.179 176.117 0.015 0.000 1.211 84 I CA 0.998 62.306 61.300 0.013 0.000 1.479 84 I CB -0.629 37.379 38.000 0.013 0.000 1.105 84 I HN 0.564 nan 8.210 nan 0.000 0.447 85 G N 2.445 111.253 108.800 0.015 0.000 2.970 85 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.249 85 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.249 85 G C 0.328 175.242 174.900 0.023 0.000 1.113 85 G CA -0.123 44.986 45.100 0.015 0.000 1.119 85 G HN 0.438 nan 8.290 nan 0.000 0.552 86 C N -0.396 118.916 119.300 0.020 0.000 2.711 86 C HA 0.662 5.122 4.460 -0.000 0.000 0.306 86 C C 1.890 176.919 174.990 0.064 0.000 1.479 86 C CA -0.001 59.044 59.018 0.044 0.000 2.271 86 C CB -0.001 27.760 27.740 0.034 0.000 2.155 86 C HN 0.878 nan 8.230 nan 0.000 0.674 87 Y N 1.271 121.551 120.300 -0.034 0.000 2.200 87 Y HA -0.004 4.546 4.550 -0.000 0.000 0.290 87 Y C 2.804 178.662 175.900 -0.071 0.000 1.137 87 Y CA 2.019 60.095 58.100 -0.040 0.000 1.163 87 Y CB -0.456 37.983 38.460 -0.036 0.000 0.988 87 Y HN 0.619 nan 8.280 nan 0.000 0.518 88 R N -0.368 120.055 120.500 -0.127 0.000 2.096 88 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 88 R C 2.590 178.684 176.300 -0.342 0.000 1.127 88 R CA 1.050 56.970 56.100 -0.299 0.000 0.968 88 R CB -0.895 29.296 30.300 -0.181 0.000 0.861 88 R HN 0.516 nan 8.270 nan 0.000 0.440 89 G N 1.809 110.512 108.800 -0.161 0.000 2.480 89 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 89 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 89 G C 0.850 175.704 174.900 -0.077 0.000 1.200 89 G CA 0.606 45.659 45.100 -0.079 0.000 0.782 89 G HN 0.045 nan 8.290 nan 0.000 0.554 90 L N -1.910 119.246 121.223 -0.111 0.000 2.416 90 L HA 0.244 4.584 4.340 -0.000 0.000 0.212 90 L C 1.801 178.554 176.870 -0.195 0.000 1.200 90 L CA -0.569 54.207 54.840 -0.107 0.000 0.841 90 L CB 0.084 42.085 42.059 -0.096 0.000 1.299 90 L HN 0.196 nan 8.230 nan 0.000 0.538 91 R N -1.207 119.189 120.500 -0.173 0.000 4.021 91 R HA -0.273 4.067 4.340 -0.000 0.000 0.448 91 R C 1.242 177.543 176.300 0.001 0.000 0.916 91 R CA 2.139 58.132 56.100 -0.178 0.000 1.618 91 R CB -1.935 28.112 30.300 -0.421 0.000 2.271 91 R HN 0.809 nan 8.270 nan 0.000 0.507 92 H N -1.153 117.849 119.070 -0.114 0.000 2.788 92 H HA 0.218 4.774 4.556 -0.000 0.000 0.262 92 H C 1.585 176.880 175.328 -0.054 0.000 0.968 92 H CA 0.021 56.025 56.048 -0.073 0.000 1.218 92 H CB 0.548 30.272 29.762 -0.063 0.000 1.443 92 H HN -0.080 nan 8.280 nan 0.000 0.478 93 R N 0.708 121.251 120.500 0.071 0.000 2.119 93 R HA 0.051 4.391 4.340 -0.000 0.000 0.222 93 R C 1.679 177.983 176.300 0.007 0.000 1.088 93 R CA 0.813 56.928 56.100 0.024 0.000 0.984 93 R CB -0.005 30.302 30.300 0.012 0.000 0.884 93 R HN 0.225 nan 8.270 nan 0.000 0.447 94 R N -0.770 119.732 120.500 0.003 0.000 2.334 94 R HA 0.254 4.594 4.340 -0.000 0.000 0.216 94 R C 0.291 176.591 176.300 -0.001 0.000 0.905 94 R CA 0.521 56.619 56.100 -0.004 0.000 1.064 94 R CB 0.519 30.811 30.300 -0.012 0.000 1.046 94 R HN 0.195 nan 8.270 nan 0.000 0.508 95 G N 2.071 110.875 108.800 0.008 0.000 2.370 95 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.293 95 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.293 95 G C -0.325 174.580 174.900 0.009 0.000 0.992 95 G CA 0.255 45.357 45.100 0.004 0.000 1.247 95 G HN 0.169 nan 8.290 nan 0.000 0.505 96 L N 0.292 121.526 121.223 0.019 0.000 2.397 96 L HA 0.679 5.019 4.340 -0.000 0.000 0.251 96 L C -2.187 174.692 176.870 0.014 0.000 1.064 96 L CA -2.689 52.155 54.840 0.008 0.000 0.859 96 L CB 2.628 44.681 42.059 -0.009 0.000 1.468 96 L HN 0.004 nan 8.230 nan 0.000 0.411 97 P HA 0.111 nan 4.420 nan 0.000 0.281 97 P C -0.538 176.759 177.300 -0.006 0.000 1.286 97 P CA -0.131 62.978 63.100 0.015 0.000 0.772 97 P CB 1.166 32.879 31.700 0.022 0.000 0.862 98 V N 5.999 125.895 119.914 -0.030 0.000 2.224 98 V HA 0.257 4.377 4.120 -0.000 0.000 0.289 98 V C 1.220 177.304 176.094 -0.017 0.000 1.518 98 V CA 0.130 62.361 62.300 -0.115 0.000 1.533 98 V CB -1.119 30.523 31.823 -0.302 0.000 1.460 98 V HN 0.525 nan 8.190 nan 0.000 0.515 99 R N 1.616 122.135 120.500 0.032 0.000 2.617 99 R HA 0.335 4.675 4.340 -0.000 0.000 0.432 99 R C 0.820 177.157 176.300 0.062 0.000 1.018 99 R CA -0.092 56.036 56.100 0.048 0.000 1.077 99 R CB 1.460 31.779 30.300 0.031 0.000 1.394 99 R HN 0.649 nan 8.270 nan 0.000 0.608 100 G N 2.314 111.176 108.800 0.103 0.000 2.269 100 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.237 100 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.237 100 G C -0.407 174.526 174.900 0.055 0.000 0.761 100 G CA 0.326 45.479 45.100 0.087 0.000 1.141 100 G HN 0.387 nan 8.290 nan 0.000 0.319 101 Q N -0.573 119.261 119.800 0.056 0.000 2.553 101 Q HA 0.623 4.963 4.340 -0.000 0.000 0.293 101 Q C 0.065 176.085 176.000 0.034 0.000 1.038 101 Q CA -1.396 54.429 55.803 0.037 0.000 0.777 101 Q CB 1.452 30.209 28.738 0.032 0.000 1.487 101 Q HN 0.334 nan 8.270 nan 0.000 0.426 102 R N 1.146 121.661 120.500 0.025 0.000 2.357 102 R HA 0.071 4.411 4.340 -0.000 0.000 0.330 102 R C 0.714 177.027 176.300 0.021 0.000 1.102 102 R CA 0.638 56.751 56.100 0.021 0.000 0.974 102 R CB -0.175 30.134 30.300 0.015 0.000 1.002 102 R HN 0.839 nan 8.270 nan 0.000 0.463 103 T N 0.366 114.934 114.554 0.024 0.000 3.057 103 T HA 0.031 4.381 4.350 -0.000 0.000 0.254 103 T C 1.599 176.309 174.700 0.017 0.000 1.094 103 T CA 0.096 62.209 62.100 0.022 0.000 1.088 103 T CB -0.114 68.770 68.868 0.027 0.000 0.934 103 T HN 0.575 nan 8.240 nan 0.000 0.497 104 R N 1.800 122.310 120.500 0.016 0.000 2.200 104 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 104 R C 1.079 177.386 176.300 0.010 0.000 1.127 104 R CA 1.688 57.795 56.100 0.013 0.000 0.989 104 R CB -0.225 30.082 30.300 0.011 0.000 0.869 104 R HN 0.707 nan 8.270 nan 0.000 0.459 105 T N -3.249 111.311 114.554 0.010 0.000 2.565 105 T HA 0.157 4.507 4.350 -0.000 0.000 0.253 105 T C -0.774 173.931 174.700 0.008 0.000 0.868 105 T CA -0.900 61.205 62.100 0.008 0.000 1.213 105 T CB -0.003 68.869 68.868 0.007 0.000 1.518 105 T HN 0.127 nan 8.240 nan 0.000 0.474 106 N N 1.655 120.359 118.700 0.007 0.000 1.548 106 N HA 0.105 4.845 4.740 -0.000 0.000 0.363 106 N C 0.421 175.936 175.510 0.008 0.000 1.241 106 N CA 1.052 54.106 53.050 0.007 0.000 0.777 106 N CB -0.055 38.436 38.487 0.006 0.000 0.997 106 N HN 1.112 nan 8.380 nan 0.000 0.526 107 A N 2.111 124.935 122.820 0.007 0.000 2.383 107 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 107 A C 1.279 178.866 177.584 0.006 0.000 2.814 107 A CA -0.377 51.666 52.037 0.009 0.000 1.533 107 A CB 0.019 19.026 19.000 0.011 0.000 0.389 107 A HN 0.411 nan 8.150 nan 0.000 0.541 108 R N 0.613 121.116 120.500 0.004 0.000 2.261 108 R HA -0.053 4.287 4.340 -0.000 0.000 0.236 108 R C 1.863 178.164 176.300 0.001 0.000 1.141 108 R CA 2.099 58.200 56.100 0.002 0.000 1.001 108 R CB -1.079 29.222 30.300 0.001 0.000 0.866 108 R HN 0.573 nan 8.270 nan 0.000 0.468 109 T N 0.100 114.655 114.554 0.002 0.000 2.595 109 T HA -0.115 4.235 4.350 -0.000 0.000 0.264 109 T C 1.335 176.036 174.700 0.000 0.000 1.058 109 T CA 1.243 63.344 62.100 0.001 0.000 1.166 109 T CB -0.090 68.780 68.868 0.004 0.000 0.863 109 T HN 0.215 nan 8.240 nan 0.000 0.415 110 R N 1.253 121.755 120.500 0.003 0.000 2.752 110 R HA 0.252 4.592 4.340 -0.000 0.000 0.279 110 R C -0.167 176.134 176.300 0.001 0.000 1.212 110 R CA 0.117 56.219 56.100 0.002 0.000 1.169 110 R CB 0.195 30.501 30.300 0.011 0.000 1.286 110 R HN 0.172 nan 8.270 nan 0.000 0.564 111 K N 0.008 120.408 120.400 -0.000 0.000 2.579 111 K HA 0.244 4.564 4.320 -0.000 0.000 0.250 111 K C -0.667 175.932 176.600 -0.003 0.000 0.952 111 K CA -0.397 55.889 56.287 -0.001 0.000 0.857 111 K CB 2.087 34.588 32.500 0.002 0.000 1.123 111 K HN 0.133 nan 8.250 nan 0.000 0.433 112 G N 5.894 114.691 108.800 -0.005 0.000 2.571 112 G HA2 0.371 4.331 3.960 -0.000 0.000 0.327 112 G HA3 0.371 4.331 3.960 -0.000 0.000 0.327 112 G C -2.344 172.554 174.900 -0.004 0.000 1.008 112 G CA -1.015 44.082 45.100 -0.006 0.000 1.136 112 G HN 0.504 nan 8.290 nan 0.000 0.444 113 P HA -0.183 nan 4.420 nan 0.000 0.295 113 P C -0.884 176.414 177.300 -0.002 0.000 1.932 113 P CA 0.221 63.319 63.100 -0.003 0.000 1.707 113 P CB 0.380 32.078 31.700 -0.004 0.000 0.284 114 R N 1.497 121.996 120.500 -0.001 0.000 2.474 114 R HA 0.491 4.831 4.340 -0.000 0.000 0.295 114 R C 0.161 176.461 176.300 -0.001 0.000 0.980 114 R CA -0.902 55.197 56.100 -0.000 0.000 0.934 114 R CB 0.941 31.241 30.300 0.000 0.000 1.101 114 R HN 0.258 nan 8.270 nan 0.000 0.469 115 K N 1.255 121.655 120.400 -0.000 0.000 2.499 115 K HA 0.145 4.465 4.320 -0.000 0.000 0.215 115 K C 0.032 176.632 176.600 0.000 0.000 1.041 115 K CA -0.119 56.167 56.287 -0.000 0.000 1.031 115 K CB 1.199 33.699 32.500 -0.001 0.000 1.479 115 K HN 0.492 nan 8.250 nan 0.000 0.518 116 T N -0.071 114.483 114.554 0.000 0.000 3.154 116 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 116 T C 0.712 175.412 174.700 0.001 0.000 1.193 116 T CA 0.419 62.520 62.100 0.000 0.000 1.056 116 T CB -0.501 68.367 68.868 0.000 0.000 0.848 116 T HN 0.187 nan 8.240 nan 0.000 0.584 117 V N 2.107 122.021 119.914 0.001 0.000 2.797 117 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 117 V C 0.768 176.863 176.094 0.001 0.000 0.949 117 V CA 0.205 62.505 62.300 0.001 0.000 1.166 117 V CB -1.908 29.915 31.823 0.001 0.000 0.901 117 V HN 0.614 nan 8.190 nan 0.000 0.464 118 A N 3.753 126.574 122.820 0.001 0.000 2.443 118 A HA 1.052 5.372 4.320 -0.000 0.000 0.278 118 A C 0.314 177.898 177.584 0.001 0.000 1.252 118 A CA -0.390 51.647 52.037 0.001 0.000 0.816 118 A CB 2.144 21.145 19.000 0.001 0.000 1.369 118 A HN 1.702 nan 8.150 nan 0.000 0.446 119 G N 0.440 109.241 108.800 0.002 0.000 2.145 119 G HA2 0.387 4.347 3.960 -0.000 0.000 0.174 119 G HA3 0.387 4.347 3.960 -0.000 0.000 0.174 119 G C -1.081 173.820 174.900 0.001 0.000 1.726 119 G CA -0.393 44.707 45.100 0.001 0.000 1.080 119 G HN 0.631 nan 8.290 nan 0.000 0.606 120 K N 0.563 120.964 120.400 0.001 0.000 2.238 120 K HA 0.851 5.171 4.320 -0.000 0.000 0.239 120 K C -0.356 176.245 176.600 0.001 0.000 0.987 120 K CA -0.433 55.855 56.287 0.001 0.000 0.857 120 K CB 1.722 34.223 32.500 0.002 0.000 1.154 120 K HN 0.359 nan 8.250 nan 0.000 0.439 121 K N 0.817 121.218 120.400 0.001 0.000 2.409 121 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 121 K C 0.047 176.647 176.600 0.001 0.000 1.036 121 K CA -0.725 55.563 56.287 0.001 0.000 0.871 121 K CB 1.339 33.840 32.500 0.001 0.000 1.374 121 K HN 0.258 nan 8.250 nan 0.000 0.459 122 K N -0.445 119.956 120.400 0.001 0.000 2.558 122 K HA 0.431 4.751 4.320 -0.000 0.000 0.215 122 K C -1.068 175.532 176.600 0.001 0.000 1.298 122 K CA 0.133 56.421 56.287 0.001 0.000 1.008 122 K CB 1.921 34.422 32.500 0.001 0.000 1.073 122 K HN 0.592 nan 8.250 nan 0.000 0.606 123 A N 2.040 124.860 122.820 0.001 0.000 2.392 123 A HA 0.401 4.721 4.320 -0.000 0.000 0.289 123 A C -2.473 175.111 177.584 0.001 0.000 1.309 123 A CA -0.785 51.252 52.037 0.001 0.000 0.920 123 A CB 0.009 19.009 19.000 0.001 0.000 1.395 123 A HN -0.012 nan 8.150 nan 0.000 0.511 124 P HA 0.241 nan 4.420 nan 0.000 0.214 124 P C 0.494 177.794 177.300 0.000 0.000 1.110 124 P CA -0.118 62.982 63.100 0.000 0.000 0.659 124 P CB 0.145 31.846 31.700 0.001 0.000 0.803 125 R N 0.856 121.356 120.500 0.000 0.000 3.247 125 R HA 0.471 4.811 4.340 -0.000 0.000 0.212 125 R C -0.300 176.000 176.300 0.000 0.000 1.604 125 R CA 0.293 56.393 56.100 0.000 0.000 1.279 125 R CB -1.326 28.975 30.300 0.000 0.000 1.277 125 R HN 0.294 nan 8.270 nan 0.000 0.669 126 K N 0.000 120.400 120.400 0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543