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 2o2a_1_C DATA FIRST_RESID -1 DATA SEQUENCE AAXEVIREQE FVNQYHYDAR NLEWEEENGT PKTNFEVTFQ LANRDEAAKV DATA SEQUENCE TSIVAVLQFV IVRDEFVISG VISQXAHIQG RLINEPSEFS QDEVENLAAP DATA SEQUENCE LLEIVKRLTY EVTEIALDRP GVTLEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 -1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 -1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 V N 5.177 125.095 119.914 0.006 0.000 2.638 3 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 3 V C 0.030 176.143 176.094 0.031 0.000 1.052 3 V CA -0.738 61.570 62.300 0.014 0.000 0.885 3 V CB 1.676 33.491 31.823 -0.013 0.000 0.999 3 V HN 0.580 nan 8.190 nan 0.000 0.424 4 I N 4.618 125.228 120.570 0.067 0.000 2.312 4 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 4 I C 0.157 176.332 176.117 0.096 0.000 1.008 4 I CA -0.375 60.978 61.300 0.090 0.000 1.226 4 I CB 1.074 39.147 38.000 0.123 0.000 1.371 4 I HN 0.533 nan 8.210 nan 0.000 0.468 5 R N 5.290 125.824 120.500 0.056 0.000 2.589 5 R HA 0.467 4.807 4.340 -0.000 0.000 0.293 5 R C -0.502 175.822 176.300 0.040 0.000 0.963 5 R CA -0.777 55.333 56.100 0.016 0.000 0.905 5 R CB 2.027 32.328 30.300 0.003 0.000 1.144 5 R HN 0.551 nan 8.270 nan 0.000 0.459 6 E N 1.538 121.749 120.200 0.018 0.000 2.322 6 E HA 0.025 4.375 4.350 -0.000 0.000 0.257 6 E C -0.491 176.135 176.600 0.043 0.000 1.155 6 E CA -0.784 55.644 56.400 0.046 0.000 0.936 6 E CB 0.728 30.457 29.700 0.047 0.000 1.130 6 E HN 0.402 nan 8.360 nan 0.000 0.465 7 Q N 1.413 121.247 119.800 0.057 0.000 2.269 7 Q HA -0.095 4.245 4.340 -0.000 0.000 0.300 7 Q C -0.808 175.246 176.000 0.090 0.000 1.070 7 Q CA 0.246 56.089 55.803 0.065 0.000 0.957 7 Q CB 0.348 29.131 28.738 0.074 0.000 1.131 7 Q HN 0.256 nan 8.270 nan 0.000 0.377 8 E N 2.599 122.844 120.200 0.075 0.000 2.481 8 E HA -0.007 4.343 4.350 -0.000 0.000 0.263 8 E C -1.100 175.596 176.600 0.160 0.000 0.992 8 E CA 0.664 57.120 56.400 0.093 0.000 0.938 8 E CB 0.304 30.032 29.700 0.046 0.000 0.933 8 E HN 0.383 nan 8.360 nan 0.000 0.453 9 F N 2.889 122.851 119.950 0.019 0.000 2.477 9 F HA 0.355 4.882 4.527 -0.000 0.000 0.335 9 F C -1.031 174.796 175.800 0.045 0.000 1.130 9 F CA -1.066 56.950 58.000 0.028 0.000 0.948 9 F CB 1.056 40.070 39.000 0.024 0.000 1.154 9 F HN 0.154 nan 8.300 nan 0.000 0.439 10 V N 7.880 127.460 119.914 -0.556 0.000 2.339 10 V HA 0.109 4.229 4.120 -0.000 0.000 0.261 10 V C 0.940 176.715 176.094 -0.531 0.000 1.058 10 V CA -0.234 61.864 62.300 -0.335 0.000 0.897 10 V CB 0.360 32.072 31.823 -0.185 0.000 1.052 10 V HN 0.856 nan 8.190 nan 0.000 0.480 11 N N 3.430 122.019 118.700 -0.186 0.000 2.171 11 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 11 N C 0.719 176.217 175.510 -0.019 0.000 1.021 11 N CA 0.817 53.862 53.050 -0.008 0.000 0.854 11 N CB 0.487 39.076 38.487 0.171 0.000 0.994 11 N HN 0.715 nan 8.380 nan 0.000 0.426 12 Q N -0.940 118.863 119.800 0.004 0.000 2.352 12 Q HA 0.224 4.564 4.340 -0.000 0.000 0.270 12 Q C -2.256 173.814 176.000 0.115 0.000 1.006 12 Q CA -0.550 55.247 55.803 -0.010 0.000 0.880 12 Q CB 1.613 30.239 28.738 -0.187 0.000 1.392 12 Q HN 0.171 nan 8.270 nan 0.000 0.401 13 Y N 3.232 123.576 120.300 0.073 0.000 2.315 13 Y HA 0.416 4.966 4.550 -0.000 0.000 0.324 13 Y C -1.799 174.284 175.900 0.305 0.000 1.062 13 Y CA -0.328 57.886 58.100 0.190 0.000 1.159 13 Y CB 1.261 39.850 38.460 0.215 0.000 1.145 13 Y HN 0.729 nan 8.280 nan 0.000 0.442 14 H N 5.496 124.391 119.070 -0.291 0.000 2.481 14 H HA 0.235 4.791 4.556 -0.000 0.000 0.333 14 H C -1.682 173.500 175.328 -0.244 0.000 1.066 14 H CA -0.965 54.974 56.048 -0.182 0.000 1.209 14 H CB 1.893 31.548 29.762 -0.178 0.000 1.445 14 H HN 0.660 nan 8.280 nan 0.000 0.488 15 Y N 3.836 124.102 120.300 -0.056 0.000 2.331 15 Y HA 0.203 4.753 4.550 -0.000 0.000 0.338 15 Y C -1.007 174.876 175.900 -0.028 0.000 0.992 15 Y CA -0.665 57.415 58.100 -0.034 0.000 1.121 15 Y CB 0.870 39.355 38.460 0.041 0.000 1.184 15 Y HN 0.594 nan 8.280 nan 0.000 0.469 16 D N 5.287 125.402 120.400 -0.474 0.000 2.649 16 D HA 0.407 5.047 4.640 -0.000 0.000 0.249 16 D C -0.792 175.236 176.300 -0.453 0.000 1.112 16 D CA -0.427 53.362 54.000 -0.351 0.000 0.850 16 D CB 2.053 42.712 40.800 -0.236 0.000 1.399 16 D HN 0.819 nan 8.370 nan 0.000 0.503 17 A N 2.340 125.010 122.820 -0.249 0.000 2.531 17 A HA 0.095 4.415 4.320 -0.000 0.000 0.236 17 A C 0.696 178.231 177.584 -0.082 0.000 1.062 17 A CA 0.036 52.014 52.037 -0.099 0.000 0.760 17 A CB 0.240 19.250 19.000 0.016 0.000 0.995 17 A HN 0.483 nan 8.150 nan 0.000 0.501 18 R N 1.343 121.820 120.500 -0.039 0.000 2.538 18 R HA 0.057 4.397 4.340 -0.000 0.000 0.282 18 R C -0.391 175.905 176.300 -0.006 0.000 1.009 18 R CA 0.613 56.693 56.100 -0.033 0.000 1.063 18 R CB -0.019 30.263 30.300 -0.030 0.000 0.945 18 R HN 0.709 nan 8.270 nan 0.000 0.414 19 N N 4.973 123.683 118.700 0.016 0.000 2.746 19 N HA 0.114 4.854 4.740 -0.000 0.000 0.250 19 N C -0.241 175.339 175.510 0.117 0.000 1.146 19 N CA -0.325 52.760 53.050 0.058 0.000 0.828 19 N CB 0.661 39.171 38.487 0.039 0.000 1.158 19 N HN 0.450 nan 8.380 nan 0.000 0.519 20 L N 1.801 123.069 121.223 0.074 0.000 2.156 20 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 20 L C 2.025 178.938 176.870 0.070 0.000 1.095 20 L CA 1.315 56.193 54.840 0.063 0.000 0.770 20 L CB -0.367 41.711 42.059 0.031 0.000 0.914 20 L HN 0.543 nan 8.230 nan 0.000 0.439 21 E N -1.167 119.082 120.200 0.081 0.000 2.110 21 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 21 E C 1.962 178.622 176.600 0.101 0.000 0.988 21 E CA 1.259 57.703 56.400 0.072 0.000 0.804 21 E CB -0.362 29.381 29.700 0.071 0.000 0.745 21 E HN 0.639 nan 8.360 nan 0.000 0.458 22 W N 2.247 123.535 121.300 -0.020 0.000 2.355 22 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 22 W C 1.411 177.917 176.519 -0.023 0.000 1.206 22 W CA 1.434 58.766 57.345 -0.021 0.000 1.284 22 W CB -0.122 29.323 29.460 -0.024 0.000 1.145 22 W HN 0.054 nan 8.180 nan 0.000 0.502 23 E N 0.421 120.645 120.200 0.040 0.000 2.153 23 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 23 E C 1.897 178.414 176.600 -0.138 0.000 0.988 23 E CA 1.518 57.873 56.400 -0.074 0.000 0.811 23 E CB -0.369 29.364 29.700 0.055 0.000 0.746 23 E HN 0.456 nan 8.360 nan 0.000 0.466 24 E N 0.540 120.687 120.200 -0.088 0.000 2.153 24 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 24 E C 1.877 178.394 176.600 -0.138 0.000 0.988 24 E CA 0.858 57.207 56.400 -0.086 0.000 0.811 24 E CB 0.126 29.797 29.700 -0.048 0.000 0.746 24 E HN 0.197 nan 8.360 nan 0.000 0.466 25 E N -0.022 120.051 120.200 -0.211 0.000 2.166 25 E HA 0.041 4.391 4.350 -0.000 0.000 0.192 25 E C 1.262 177.651 176.600 -0.352 0.000 0.967 25 E CA 0.504 56.755 56.400 -0.248 0.000 0.840 25 E CB 0.138 29.687 29.700 -0.251 0.000 0.795 25 E HN 0.240 nan 8.360 nan 0.000 0.470 26 N N -0.060 118.311 118.700 -0.548 0.000 2.184 26 N HA 0.167 4.907 4.740 -0.000 0.000 0.206 26 N C 0.368 175.652 175.510 -0.377 0.000 1.151 26 N CA 0.718 53.391 53.050 -0.627 0.000 0.878 26 N CB 2.199 39.867 38.487 -1.365 0.000 1.014 26 N HN 0.083 nan 8.380 nan 0.000 0.512 27 G N 0.700 109.338 108.800 -0.269 0.000 2.650 27 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 27 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 27 G C -0.780 174.074 174.900 -0.076 0.000 1.205 27 G CA -0.922 44.096 45.100 -0.137 0.000 0.781 27 G HN -0.009 nan 8.290 nan 0.000 0.648 28 T N 4.372 118.903 114.554 -0.038 0.000 2.761 28 T HA 0.570 4.920 4.350 -0.000 0.000 0.296 28 T C -1.177 173.529 174.700 0.009 0.000 0.934 28 T CA -0.214 61.883 62.100 -0.004 0.000 1.091 28 T CB 1.261 70.122 68.868 -0.012 0.000 0.896 28 T HN 0.675 nan 8.240 nan 0.000 0.515 29 P HA 0.325 nan 4.420 nan 0.000 0.272 29 P C -0.654 176.644 177.300 -0.002 0.000 1.230 29 P CA -0.585 62.529 63.100 0.022 0.000 0.788 29 P CB 0.757 32.477 31.700 0.032 0.000 0.949 30 K N 0.795 121.188 120.400 -0.011 0.000 2.345 30 K HA 0.321 4.641 4.320 -0.000 0.000 0.255 30 K C -0.262 176.324 176.600 -0.024 0.000 0.934 30 K CA -0.556 55.725 56.287 -0.011 0.000 0.801 30 K CB 1.606 34.105 32.500 -0.003 0.000 1.137 30 K HN 0.359 nan 8.250 nan 0.000 0.424 31 T N 2.804 117.351 114.554 -0.012 0.000 2.905 31 T HA 0.024 4.374 4.350 -0.000 0.000 0.299 31 T C 0.150 174.841 174.700 -0.014 0.000 1.024 31 T CA 0.601 62.691 62.100 -0.017 0.000 1.151 31 T CB -0.124 68.781 68.868 0.062 0.000 0.987 31 T HN 0.533 nan 8.240 nan 0.000 0.535 32 N N 1.653 120.267 118.700 -0.143 0.000 2.516 32 N HA 0.429 5.169 4.740 -0.000 0.000 0.268 32 N C -2.117 173.193 175.510 -0.333 0.000 1.096 32 N CA -0.629 52.368 53.050 -0.088 0.000 0.954 32 N CB 0.936 39.390 38.487 -0.054 0.000 1.676 32 N HN 0.346 nan 8.380 nan 0.000 0.490 33 F N 0.782 120.777 119.950 0.074 0.000 2.507 33 F HA 0.481 5.008 4.527 -0.000 0.000 0.325 33 F C -0.011 175.802 175.800 0.021 0.000 1.116 33 F CA -0.670 57.365 58.000 0.058 0.000 0.930 33 F CB 2.160 41.162 39.000 0.003 0.000 1.146 33 F HN 0.387 nan 8.300 nan 0.000 0.447 34 E N 2.323 122.615 120.200 0.153 0.000 2.241 34 E HA 0.619 4.969 4.350 -0.000 0.000 0.263 34 E C -1.926 174.683 176.600 0.016 0.000 0.882 34 E CA -0.560 55.881 56.400 0.069 0.000 0.769 34 E CB 1.673 31.388 29.700 0.025 0.000 1.185 34 E HN 0.359 nan 8.360 nan 0.000 0.415 35 V N 4.813 124.708 119.914 -0.032 0.000 2.370 35 V HA 0.609 4.729 4.120 -0.000 0.000 0.283 35 V C 0.176 176.092 176.094 -0.296 0.000 1.023 35 V CA -0.166 62.024 62.300 -0.183 0.000 0.857 35 V CB 1.035 32.753 31.823 -0.176 0.000 0.985 35 V HN 0.894 nan 8.190 nan 0.000 0.443 36 T N 1.390 115.672 114.554 -0.453 0.000 2.864 36 T HA 0.861 5.211 4.350 -0.000 0.000 0.289 36 T C -1.028 173.254 174.700 -0.696 0.000 1.082 36 T CA -0.673 61.197 62.100 -0.384 0.000 1.009 36 T CB 2.066 70.866 68.868 -0.113 0.000 1.234 36 T HN 0.164 nan 8.240 nan 0.000 0.526 37 F N -0.174 119.828 119.950 0.087 0.000 2.599 37 F HA 0.582 5.109 4.527 -0.000 0.000 0.311 37 F C -0.339 175.500 175.800 0.065 0.000 1.076 37 F CA -0.958 57.100 58.000 0.098 0.000 0.937 37 F CB 2.635 41.745 39.000 0.184 0.000 1.282 37 F HN 0.545 nan 8.300 nan 0.000 0.460 38 Q N 2.945 122.896 119.800 0.251 0.000 2.337 38 Q HA 0.368 4.708 4.340 -0.000 0.000 0.264 38 Q C -1.220 174.859 176.000 0.132 0.000 1.007 38 Q CA -0.763 55.126 55.803 0.143 0.000 0.727 38 Q CB 2.503 31.289 28.738 0.080 0.000 1.256 38 Q HN 0.440 nan 8.270 nan 0.000 0.467 39 L N 2.020 123.308 121.223 0.108 0.000 2.513 39 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 39 L C 0.576 177.481 176.870 0.058 0.000 1.187 39 L CA 0.916 55.801 54.840 0.076 0.000 0.895 39 L CB 0.797 42.879 42.059 0.038 0.000 1.147 39 L HN 0.931 nan 8.230 nan 0.000 0.483 40 A N 5.119 127.975 122.820 0.060 0.000 1.938 40 A HA 0.142 4.462 4.320 -0.000 0.000 0.207 40 A C 0.658 178.272 177.584 0.049 0.000 1.292 40 A CA 0.314 52.382 52.037 0.052 0.000 0.700 40 A CB 0.157 19.193 19.000 0.060 0.000 0.947 40 A HN 0.727 nan 8.150 nan 0.000 0.476 41 N N -1.309 117.427 118.700 0.060 0.000 2.405 41 N HA 0.416 5.156 4.740 -0.000 0.000 0.274 41 N C -1.597 173.943 175.510 0.049 0.000 1.170 41 N CA -0.469 52.611 53.050 0.051 0.000 0.848 41 N CB 1.331 39.852 38.487 0.057 0.000 1.629 41 N HN 0.170 nan 8.380 nan 0.000 0.481 42 R N 1.113 121.631 120.500 0.031 0.000 2.437 42 R HA 0.279 4.619 4.340 -0.000 0.000 0.310 42 R C -1.318 174.993 176.300 0.019 0.000 0.955 42 R CA -0.778 55.337 56.100 0.026 0.000 0.851 42 R CB 1.242 31.549 30.300 0.013 0.000 1.161 42 R HN 0.464 nan 8.270 nan 0.000 0.446 43 D N 2.720 123.132 120.400 0.020 0.000 2.479 43 D HA 0.026 4.666 4.640 -0.000 0.000 0.218 43 D C 0.738 177.041 176.300 0.006 0.000 1.131 43 D CA -0.070 53.935 54.000 0.009 0.000 0.916 43 D CB 0.951 41.753 40.800 0.002 0.000 1.022 43 D HN 0.430 nan 8.370 nan 0.000 0.515 44 E N 2.493 122.695 120.200 0.004 0.000 2.065 44 E HA -0.237 4.113 4.350 -0.000 0.000 0.201 44 E C 1.789 178.389 176.600 0.000 0.000 1.016 44 E CA 1.997 58.398 56.400 0.001 0.000 0.818 44 E CB -0.019 29.681 29.700 0.000 0.000 0.749 44 E HN 0.570 nan 8.360 nan 0.000 0.453 45 A N 0.088 122.907 122.820 -0.001 0.000 1.898 45 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 45 A C 2.293 179.876 177.584 -0.002 0.000 1.181 45 A CA 1.990 54.026 52.037 -0.002 0.000 0.620 45 A CB -0.710 18.288 19.000 -0.004 0.000 0.819 45 A HN 0.322 nan 8.150 nan 0.000 0.442 46 A N -1.337 121.481 122.820 -0.002 0.000 2.119 46 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 46 A C 1.043 178.629 177.584 0.004 0.000 1.152 46 A CA 0.924 52.959 52.037 -0.002 0.000 0.708 46 A CB -0.369 18.627 19.000 -0.007 0.000 0.805 46 A HN 0.484 nan 8.150 nan 0.000 0.460 47 K N -0.994 119.410 120.400 0.006 0.000 3.257 47 K HA -0.121 4.199 4.320 -0.000 0.000 0.270 47 K C -1.045 175.566 176.600 0.019 0.000 0.984 47 K CA 0.601 56.895 56.287 0.011 0.000 0.739 47 K CB -1.844 30.661 32.500 0.009 0.000 1.351 47 K HN 0.244 nan 8.250 nan 0.000 0.463 48 V N 0.655 120.583 119.914 0.024 0.000 2.588 48 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 48 V C 0.247 176.375 176.094 0.057 0.000 1.042 48 V CA -0.686 61.639 62.300 0.043 0.000 0.877 48 V CB 2.255 34.099 31.823 0.035 0.000 0.996 48 V HN 0.222 nan 8.190 nan 0.000 0.425 49 T N 3.190 117.789 114.554 0.076 0.000 2.758 49 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 49 T C 0.017 174.790 174.700 0.122 0.000 0.981 49 T CA -0.227 61.922 62.100 0.082 0.000 0.965 49 T CB 1.195 70.102 68.868 0.065 0.000 0.927 49 T HN 0.620 nan 8.240 nan 0.000 0.448 50 S N 3.360 119.144 115.700 0.139 0.000 2.480 50 S HA 0.709 5.179 4.470 -0.000 0.000 0.286 50 S C -0.435 174.215 174.600 0.084 0.000 1.180 50 S CA -0.675 57.621 58.200 0.161 0.000 1.075 50 S CB 0.427 63.786 63.200 0.264 0.000 0.996 50 S HN 0.701 nan 8.310 nan 0.000 0.487 51 I N 2.893 123.489 120.570 0.043 0.000 2.685 51 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 51 I C -1.543 174.631 176.117 0.095 0.000 1.292 51 I CA -0.684 60.675 61.300 0.098 0.000 1.050 51 I CB 1.385 39.477 38.000 0.152 0.000 1.301 51 I HN 0.339 nan 8.210 nan 0.000 0.425 52 V N 7.193 127.179 119.914 0.119 0.000 2.406 52 V HA 0.581 4.701 4.120 -0.000 0.000 0.272 52 V C 0.717 176.914 176.094 0.170 0.000 1.043 52 V CA -0.361 61.995 62.300 0.093 0.000 0.915 52 V CB 1.036 32.882 31.823 0.039 0.000 0.988 52 V HN 0.765 nan 8.190 nan 0.000 0.466 53 A N 5.463 128.367 122.820 0.141 0.000 2.366 53 A HA 0.701 5.021 4.320 -0.000 0.000 0.272 53 A C -0.407 177.124 177.584 -0.089 0.000 1.135 53 A CA -0.305 51.738 52.037 0.011 0.000 0.804 53 A CB 0.662 19.711 19.000 0.083 0.000 1.064 53 A HN 0.695 nan 8.150 nan 0.000 0.499 54 V N 3.639 123.419 119.914 -0.222 0.000 2.531 54 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 54 V C -0.782 175.237 176.094 -0.125 0.000 1.034 54 V CA -0.465 61.768 62.300 -0.111 0.000 0.865 54 V CB 1.444 33.223 31.823 -0.074 0.000 0.995 54 V HN 0.818 nan 8.190 nan 0.000 0.424 55 L N 4.653 125.869 121.223 -0.011 0.000 2.298 55 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 55 L C -0.319 176.648 176.870 0.162 0.000 1.013 55 L CA 0.252 55.128 54.840 0.059 0.000 0.824 55 L CB 1.452 43.561 42.059 0.083 0.000 1.221 55 L HN 0.743 nan 8.230 nan 0.000 0.418 56 Q N 5.290 125.152 119.800 0.104 0.000 2.307 56 Q HA 0.409 4.749 4.340 -0.000 0.000 0.262 56 Q C -1.846 174.190 176.000 0.059 0.000 0.961 56 Q CA -0.537 55.283 55.803 0.028 0.000 0.882 56 Q CB 1.415 30.124 28.738 -0.047 0.000 1.264 56 Q HN 0.613 nan 8.270 nan 0.000 0.446 57 F N 0.993 120.868 119.950 -0.124 0.000 2.588 57 F HA 0.784 5.311 4.527 -0.000 0.000 0.314 57 F C -1.527 174.105 175.800 -0.279 0.000 1.069 57 F CA -1.127 56.707 58.000 -0.276 0.000 0.931 57 F CB 1.230 40.077 39.000 -0.255 0.000 1.260 57 F HN 0.069 nan 8.300 nan 0.000 0.465 58 V N 3.826 123.579 119.914 -0.268 0.000 2.623 58 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 58 V C -0.611 175.388 176.094 -0.158 0.000 1.054 58 V CA -0.668 61.514 62.300 -0.196 0.000 0.882 58 V CB 1.843 33.566 31.823 -0.167 0.000 1.002 58 V HN 0.752 nan 8.190 nan 0.000 0.424 59 I N 5.155 125.720 120.570 -0.008 0.000 2.418 59 I HA 0.548 4.718 4.170 -0.000 0.000 0.287 59 I C -0.689 175.443 176.117 0.025 0.000 1.008 59 I CA -0.868 60.463 61.300 0.051 0.000 1.104 59 I CB 2.088 40.223 38.000 0.225 0.000 1.264 59 I HN 0.252 nan 8.210 nan 0.000 0.438 60 V N 6.596 126.489 119.914 -0.034 0.000 2.417 60 V HA 0.609 4.729 4.120 -0.000 0.000 0.291 60 V C 0.152 176.120 176.094 -0.211 0.000 1.024 60 V CA -0.656 61.576 62.300 -0.114 0.000 0.861 60 V CB 1.499 33.278 31.823 -0.073 0.000 0.985 60 V HN 0.648 nan 8.190 nan 0.000 0.436 61 R N 1.947 122.178 120.500 -0.448 0.000 3.018 61 R HA 0.446 4.786 4.340 -0.000 0.000 0.243 61 R C 0.391 176.445 176.300 -0.409 0.000 1.315 61 R CA -0.868 54.911 56.100 -0.536 0.000 1.039 61 R CB 0.670 30.326 30.300 -1.073 0.000 1.315 61 R HN 0.569 nan 8.270 nan 0.000 0.492 62 D N 1.219 121.441 120.400 -0.297 0.000 2.117 62 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 62 D C 0.854 177.074 176.300 -0.134 0.000 0.987 62 D CA 1.620 55.526 54.000 -0.157 0.000 0.829 62 D CB 0.368 41.118 40.800 -0.083 0.000 0.961 62 D HN 0.488 nan 8.370 nan 0.000 0.460 63 E N -1.341 118.767 120.200 -0.153 0.000 2.473 63 E HA 0.156 4.506 4.350 -0.000 0.000 0.204 63 E C -0.143 176.520 176.600 0.105 0.000 0.994 63 E CA -0.153 56.271 56.400 0.039 0.000 0.945 63 E CB 0.627 30.448 29.700 0.201 0.000 0.990 63 E HN 0.275 nan 8.360 nan 0.000 0.493 64 F N -2.228 117.676 119.950 -0.078 0.000 2.668 64 F HA 0.598 5.125 4.527 -0.000 0.000 0.309 64 F C -1.234 174.457 175.800 -0.181 0.000 1.117 64 F CA -1.522 56.346 58.000 -0.220 0.000 0.951 64 F CB 0.969 39.763 39.000 -0.343 0.000 1.323 64 F HN -0.416 nan 8.300 nan 0.000 0.451 65 V N 3.083 122.972 119.914 -0.043 0.000 2.487 65 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 65 V C -0.344 175.748 176.094 -0.004 0.000 1.028 65 V CA -0.658 61.624 62.300 -0.030 0.000 0.860 65 V CB 1.700 33.475 31.823 -0.079 0.000 0.991 65 V HN 0.733 nan 8.190 nan 0.000 0.427 66 I N 4.302 124.932 120.570 0.101 0.000 2.412 66 I HA 0.663 4.833 4.170 -0.000 0.000 0.296 66 I C 0.115 176.197 176.117 -0.058 0.000 0.987 66 I CA 0.111 61.429 61.300 0.029 0.000 1.180 66 I CB 2.070 40.191 38.000 0.201 0.000 1.340 66 I HN 0.804 nan 8.210 nan 0.000 0.455 67 S N 3.593 119.127 115.700 -0.276 0.000 2.588 67 S HA 1.009 5.479 4.470 -0.000 0.000 0.275 67 S C -0.493 173.511 174.600 -0.992 0.000 1.130 67 S CA -0.476 57.367 58.200 -0.594 0.000 0.855 67 S CB 2.448 65.402 63.200 -0.410 0.000 1.116 67 S HN 1.077 nan 8.310 nan 0.000 0.472 68 G N -0.286 107.553 108.800 -1.602 0.000 2.344 68 G HA2 0.478 4.437 3.960 -0.000 0.000 0.282 68 G HA3 0.478 4.437 3.960 -0.000 0.000 0.282 68 G C -2.146 172.251 174.900 -0.838 0.000 1.281 68 G CA -0.029 44.431 45.100 -1.067 0.000 0.877 68 G HN 1.506 nan 8.290 nan 0.000 0.494 69 V N 0.228 120.037 119.914 -0.175 0.000 2.711 69 V HA 0.634 4.754 4.120 -0.000 0.000 0.304 69 V C -0.848 175.374 176.094 0.213 0.000 1.097 69 V CA -0.424 61.913 62.300 0.063 0.000 0.906 69 V CB 1.522 33.337 31.823 -0.013 0.000 1.015 69 V HN 0.727 nan 8.190 nan 0.000 0.427 70 I N 3.568 124.292 120.570 0.257 0.000 2.646 70 I HA 0.813 4.983 4.170 -0.000 0.000 0.299 70 I C 0.082 176.289 176.117 0.150 0.000 1.036 70 I CA -0.092 61.321 61.300 0.189 0.000 1.074 70 I CB 2.457 40.549 38.000 0.154 0.000 1.258 70 I HN 0.751 nan 8.210 nan 0.000 0.430 71 S N 4.103 119.914 115.700 0.186 0.000 2.569 71 S HA 0.823 5.293 4.470 -0.000 0.000 0.280 71 S C -0.925 173.757 174.600 0.137 0.000 1.111 71 S CA -0.755 57.530 58.200 0.142 0.000 0.887 71 S CB 2.339 65.625 63.200 0.143 0.000 1.095 71 S HN 0.700 nan 8.310 nan 0.000 0.476 75 H N 2.545 121.632 119.070 0.030 0.000 2.690 75 H HA 0.391 4.947 4.556 -0.000 0.000 0.280 75 H C -0.362 174.978 175.328 0.020 0.000 1.138 75 H CA -0.215 55.848 56.048 0.026 0.000 1.241 75 H CB 0.649 30.423 29.762 0.020 0.000 1.394 75 H HN 0.545 nan 8.280 nan 0.000 0.489 76 I N 3.580 124.216 120.570 0.110 0.000 2.416 76 I HA 0.007 4.177 4.170 -0.000 0.000 0.288 76 I C 0.422 176.581 176.117 0.071 0.000 1.051 76 I CA -0.363 60.978 61.300 0.068 0.000 1.375 76 I CB 0.664 38.702 38.000 0.064 0.000 1.407 76 I HN 0.255 nan 8.210 nan 0.000 0.516 77 Q N 4.663 124.494 119.800 0.051 0.000 2.241 77 Q HA 0.350 4.690 4.340 -0.000 0.000 0.254 77 Q C 0.840 176.858 176.000 0.031 0.000 0.917 77 Q CA -0.131 55.696 55.803 0.040 0.000 0.919 77 Q CB 1.653 30.410 28.738 0.032 0.000 1.237 77 Q HN 0.987 nan 8.270 nan 0.000 0.434 78 G N 2.307 111.123 108.800 0.026 0.000 2.136 78 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.242 78 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.242 78 G C -0.100 174.813 174.900 0.022 0.000 0.989 78 G CA -0.181 44.931 45.100 0.020 0.000 0.682 78 G HN 0.373 nan 8.290 nan 0.000 0.522 79 R N -0.748 119.769 120.500 0.029 0.000 2.673 79 R HA 0.601 4.941 4.340 -0.000 0.000 0.281 79 R C -0.650 175.664 176.300 0.024 0.000 0.991 79 R CA -0.832 55.286 56.100 0.030 0.000 0.896 79 R CB 1.484 31.816 30.300 0.052 0.000 1.201 79 R HN 0.184 nan 8.270 nan 0.000 0.457 80 L N 4.392 125.620 121.223 0.009 0.000 2.384 80 L HA 0.442 4.782 4.340 -0.000 0.000 0.261 80 L C -0.381 176.475 176.870 -0.025 0.000 1.024 80 L CA -0.755 54.084 54.840 -0.002 0.000 0.899 80 L CB 1.000 43.056 42.059 -0.004 0.000 1.243 80 L HN 0.420 nan 8.230 nan 0.000 0.449 81 I N 2.907 123.455 120.570 -0.037 0.000 2.452 81 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 81 I C 1.519 177.566 176.117 -0.117 0.000 1.079 81 I CA 0.289 61.523 61.300 -0.109 0.000 1.387 81 I CB 0.599 38.493 38.000 -0.177 0.000 1.404 81 I HN 0.476 nan 8.210 nan 0.000 0.522 82 N N 5.567 124.192 118.700 -0.124 0.000 2.171 82 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 82 N C -0.004 175.429 175.510 -0.127 0.000 1.021 82 N CA 0.910 53.900 53.050 -0.100 0.000 0.854 82 N CB 0.159 38.598 38.487 -0.081 0.000 0.994 82 N HN 0.750 nan 8.380 nan 0.000 0.426 83 E N -1.417 118.661 120.200 -0.202 0.000 2.380 83 E HA 0.264 4.614 4.350 -0.000 0.000 0.281 83 E C -2.725 173.612 176.600 -0.438 0.000 0.999 83 E CA -1.534 54.724 56.400 -0.235 0.000 0.800 83 E CB 1.803 31.421 29.700 -0.137 0.000 1.228 83 E HN -0.273 nan 8.360 nan 0.000 0.436 84 P HA -0.234 nan 4.420 nan 0.000 0.217 84 P C 1.472 178.496 177.300 -0.461 0.000 1.148 84 P CA 2.049 64.720 63.100 -0.716 0.000 0.828 84 P CB 0.076 31.713 31.700 -0.106 0.000 0.783 85 S N -0.839 114.748 115.700 -0.189 0.000 2.507 85 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 85 S C 1.628 176.168 174.600 -0.099 0.000 0.988 85 S CA 0.921 59.086 58.200 -0.058 0.000 0.944 85 S CB -0.949 62.240 63.200 -0.018 0.000 0.762 85 S HN 0.218 nan 8.310 nan 0.000 0.526 86 E N 0.011 120.067 120.200 -0.240 0.000 2.502 86 E HA 0.218 4.568 4.350 -0.000 0.000 0.194 86 E C -0.698 175.826 176.600 -0.127 0.000 1.062 86 E CA -0.323 55.968 56.400 -0.182 0.000 0.867 86 E CB 0.030 29.605 29.700 -0.209 0.000 0.888 86 E HN 0.486 nan 8.360 nan 0.000 0.510 87 F N 1.582 121.483 119.950 -0.081 0.000 2.529 87 F HA -0.003 4.524 4.527 -0.000 0.000 0.365 87 F C 1.305 177.085 175.800 -0.034 0.000 1.102 87 F CA -0.883 57.061 58.000 -0.093 0.000 1.271 87 F CB 0.397 39.294 39.000 -0.173 0.000 1.120 87 F HN -0.162 nan 8.300 nan 0.000 0.579 88 S N 2.744 118.560 115.700 0.194 0.000 2.589 88 S HA 0.060 4.530 4.470 -0.000 0.000 0.265 88 S C 1.022 175.680 174.600 0.097 0.000 1.342 88 S CA -0.663 57.601 58.200 0.107 0.000 1.005 88 S CB 0.750 63.992 63.200 0.070 0.000 0.909 88 S HN 0.726 nan 8.310 nan 0.000 0.555 89 Q N 0.519 120.361 119.800 0.070 0.000 2.045 89 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 89 Q C 1.475 177.494 176.000 0.032 0.000 0.991 89 Q CA 2.193 58.030 55.803 0.056 0.000 0.851 89 Q CB -0.424 28.339 28.738 0.042 0.000 0.911 89 Q HN 0.750 nan 8.270 nan 0.000 0.418 90 D N 0.413 120.825 120.400 0.019 0.000 2.133 90 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 90 D C 1.691 177.972 176.300 -0.031 0.000 0.997 90 D CA 1.262 55.261 54.000 -0.002 0.000 0.840 90 D CB -0.118 40.682 40.800 0.000 0.000 0.947 90 D HN 0.345 nan 8.370 nan 0.000 0.452 91 E N -0.059 120.115 120.200 -0.043 0.000 2.106 91 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 91 E C 2.300 178.760 176.600 -0.233 0.000 0.984 91 E CA 0.418 56.725 56.400 -0.155 0.000 0.806 91 E CB 0.158 29.764 29.700 -0.158 0.000 0.750 91 E HN 0.065 nan 8.360 nan 0.000 0.458 92 V N 1.514 121.370 119.914 -0.096 0.000 2.295 92 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 92 V C 1.978 178.083 176.094 0.019 0.000 1.049 92 V CA 1.987 64.310 62.300 0.039 0.000 1.024 92 V CB -0.460 31.472 31.823 0.182 0.000 0.648 92 V HN 0.235 nan 8.190 nan 0.000 0.447 93 E N 0.153 120.346 120.200 -0.013 0.000 2.106 93 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 93 E C 2.188 178.759 176.600 -0.049 0.000 0.984 93 E CA 1.150 57.529 56.400 -0.034 0.000 0.806 93 E CB -0.272 29.411 29.700 -0.029 0.000 0.750 93 E HN 0.547 nan 8.360 nan 0.000 0.458 94 N N 1.348 120.012 118.700 -0.060 0.000 2.025 94 N HA -0.183 4.557 4.740 -0.000 0.000 0.194 94 N C 1.763 177.232 175.510 -0.068 0.000 1.044 94 N CA 1.385 54.394 53.050 -0.068 0.000 0.851 94 N CB -0.280 38.153 38.487 -0.090 0.000 1.036 94 N HN 0.134 nan 8.380 nan 0.000 0.422 95 L N 0.066 121.238 121.223 -0.085 0.000 2.083 95 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 95 L C 2.348 179.221 176.870 0.004 0.000 1.083 95 L CA 1.231 56.050 54.840 -0.035 0.000 0.752 95 L CB -0.407 41.644 42.059 -0.013 0.000 0.899 95 L HN 0.200 nan 8.230 nan 0.000 0.433 96 A N -0.402 122.410 122.820 -0.013 0.000 2.119 96 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 96 A C 2.498 180.029 177.584 -0.088 0.000 1.152 96 A CA 1.016 53.017 52.037 -0.060 0.000 0.708 96 A CB -0.394 18.554 19.000 -0.086 0.000 0.805 96 A HN 0.348 nan 8.150 nan 0.000 0.460 97 A N 1.270 124.048 122.820 -0.071 0.000 1.859 97 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 97 A C 0.214 177.762 177.584 -0.060 0.000 1.198 97 A CA 2.074 54.069 52.037 -0.070 0.000 0.629 97 A CB -1.754 17.220 19.000 -0.043 0.000 0.830 97 A HN 0.456 nan 8.150 nan 0.000 0.446 98 P HA -0.084 nan 4.420 nan 0.000 0.220 98 P C 1.376 178.657 177.300 -0.032 0.000 1.148 98 P CA 0.765 63.849 63.100 -0.027 0.000 0.803 98 P CB -0.169 31.523 31.700 -0.014 0.000 0.782 99 L N -1.535 119.661 121.223 -0.044 0.000 2.027 99 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 99 L C 2.472 179.288 176.870 -0.091 0.000 1.074 99 L CA 1.342 56.156 54.840 -0.043 0.000 0.745 99 L CB -1.150 40.888 42.059 -0.035 0.000 0.898 99 L HN -0.062 nan 8.230 nan 0.000 0.433 100 L N -0.283 120.836 121.223 -0.173 0.000 2.046 100 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 100 L C 2.661 179.507 176.870 -0.040 0.000 1.077 100 L CA 0.956 55.616 54.840 -0.301 0.000 0.747 100 L CB -0.453 41.186 42.059 -0.700 0.000 0.896 100 L HN 0.240 nan 8.230 nan 0.000 0.432 101 E N 0.804 121.000 120.200 -0.006 0.000 2.085 101 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 101 E C 2.095 178.705 176.600 0.017 0.000 0.994 101 E CA 1.464 57.888 56.400 0.041 0.000 0.801 101 E CB -0.105 29.600 29.700 0.009 0.000 0.743 101 E HN 0.258 nan 8.360 nan 0.000 0.453 102 I N 0.215 120.776 120.570 -0.015 0.000 2.163 102 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 102 I C 2.357 178.448 176.117 -0.043 0.000 1.085 102 I CA 0.930 62.210 61.300 -0.033 0.000 1.347 102 I CB -1.191 36.793 38.000 -0.028 0.000 1.044 102 I HN 0.088 nan 8.210 nan 0.000 0.408 103 V N 1.119 121.001 119.914 -0.052 0.000 2.332 103 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 103 V C 2.633 178.785 176.094 0.096 0.000 1.055 103 V CA 2.001 64.265 62.300 -0.060 0.000 1.038 103 V CB -0.816 30.814 31.823 -0.322 0.000 0.651 103 V HN 0.437 nan 8.190 nan 0.000 0.450 104 K N -0.120 120.375 120.400 0.158 0.000 2.026 104 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 104 K C 2.468 179.120 176.600 0.086 0.000 1.048 104 K CA 1.351 57.733 56.287 0.159 0.000 0.929 104 K CB -0.116 32.488 32.500 0.174 0.000 0.713 104 K HN 0.288 nan 8.250 nan 0.000 0.439 105 R N 0.580 121.092 120.500 0.020 0.000 2.073 105 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 105 R C 2.473 178.759 176.300 -0.022 0.000 1.134 105 R CA 1.346 57.434 56.100 -0.019 0.000 0.952 105 R CB -0.694 29.572 30.300 -0.057 0.000 0.850 105 R HN 0.293 nan 8.270 nan 0.000 0.433 106 L N 0.059 121.209 121.223 -0.122 0.000 2.046 106 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 106 L C 2.480 179.248 176.870 -0.170 0.000 1.077 106 L CA 1.447 56.100 54.840 -0.311 0.000 0.747 106 L CB -0.637 40.941 42.059 -0.802 0.000 0.896 106 L HN 0.196 nan 8.230 nan 0.000 0.432 107 T N -1.448 113.132 114.554 0.044 0.000 2.777 107 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 107 T C 1.673 176.422 174.700 0.082 0.000 1.040 107 T CA 1.346 63.560 62.100 0.190 0.000 1.141 107 T CB -0.377 68.661 68.868 0.283 0.000 0.868 107 T HN 0.273 nan 8.240 nan 0.000 0.444 108 Y N 2.321 122.611 120.300 -0.017 0.000 2.070 108 Y HA -0.206 4.344 4.550 -0.000 0.000 0.280 108 Y C 2.504 178.361 175.900 -0.072 0.000 1.148 108 Y CA 1.634 59.712 58.100 -0.038 0.000 1.125 108 Y CB -0.154 38.286 38.460 -0.034 0.000 0.975 108 Y HN 0.076 nan 8.280 nan 0.000 0.492 109 E N -0.441 119.843 120.200 0.141 0.000 2.051 109 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 109 E C 2.473 179.001 176.600 -0.120 0.000 0.991 109 E CA 1.465 57.879 56.400 0.024 0.000 0.799 109 E CB -0.808 28.903 29.700 0.020 0.000 0.748 109 E HN 0.424 nan 8.360 nan 0.000 0.449 110 V N 1.823 121.646 119.914 -0.152 0.000 2.358 110 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 110 V C 2.686 178.558 176.094 -0.370 0.000 1.047 110 V CA 2.239 64.389 62.300 -0.249 0.000 1.035 110 V CB -1.083 30.619 31.823 -0.201 0.000 0.658 110 V HN 0.441 nan 8.190 nan 0.000 0.452 111 T N -1.956 112.402 114.554 -0.327 0.000 2.867 111 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 111 T C 1.756 176.289 174.700 -0.278 0.000 1.057 111 T CA 1.518 63.407 62.100 -0.352 0.000 1.136 111 T CB -0.303 68.377 68.868 -0.313 0.000 0.874 111 T HN 0.589 nan 8.240 nan 0.000 0.466 112 E N 1.037 121.058 120.200 -0.298 0.000 2.077 112 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 112 E C 2.154 178.645 176.600 -0.181 0.000 0.989 112 E CA 1.252 57.492 56.400 -0.265 0.000 0.800 112 E CB -0.238 29.270 29.700 -0.320 0.000 0.746 112 E HN 0.653 nan 8.360 nan 0.000 0.452 113 I N 0.733 121.194 120.570 -0.180 0.000 2.233 113 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 113 I C 2.663 178.687 176.117 -0.155 0.000 1.093 113 I CA 0.933 62.145 61.300 -0.146 0.000 1.380 113 I CB -0.348 37.567 38.000 -0.142 0.000 1.067 113 I HN 0.115 nan 8.210 nan 0.000 0.413 114 A N 0.876 123.558 122.820 -0.230 0.000 1.898 114 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 114 A C 2.164 179.693 177.584 -0.092 0.000 1.181 114 A CA 1.353 53.261 52.037 -0.216 0.000 0.620 114 A CB -0.636 18.082 19.000 -0.469 0.000 0.819 114 A HN 0.419 nan 8.150 nan 0.000 0.442 115 L N -1.299 119.871 121.223 -0.088 0.000 2.607 115 L HA 0.100 4.440 4.340 -0.000 0.000 0.228 115 L C 0.368 177.221 176.870 -0.027 0.000 1.123 115 L CA 0.382 55.212 54.840 -0.015 0.000 0.890 115 L CB -0.149 41.923 42.059 0.022 0.000 1.103 115 L HN 0.406 nan 8.230 nan 0.000 0.468 116 D N 1.765 122.130 120.400 -0.058 0.000 2.699 116 D HA -0.198 4.442 4.640 -0.000 0.000 0.239 116 D C -0.003 176.270 176.300 -0.044 0.000 1.136 116 D CA 0.744 54.714 54.000 -0.050 0.000 0.668 116 D CB -0.228 40.554 40.800 -0.030 0.000 1.060 116 D HN 0.349 nan 8.370 nan 0.000 0.429 117 R N -0.603 119.857 120.500 -0.066 0.000 2.734 117 R HA 0.496 4.836 4.340 -0.000 0.000 0.271 117 R C -2.665 173.571 176.300 -0.106 0.000 1.021 117 R CA -1.900 54.164 56.100 -0.059 0.000 0.893 117 R CB 1.191 31.470 30.300 -0.036 0.000 1.244 117 R HN -0.087 nan 8.270 nan 0.000 0.464 118 P HA -0.041 nan 4.420 nan 0.000 0.264 118 P C -0.000 177.126 177.300 -0.290 0.000 1.183 118 P CA 0.313 63.322 63.100 -0.151 0.000 0.763 118 P CB 0.359 32.023 31.700 -0.060 0.000 0.807 119 G N 2.708 111.111 108.800 -0.661 0.000 2.368 119 G HA2 0.111 4.071 3.960 -0.000 0.000 0.233 119 G HA3 0.111 4.071 3.960 -0.000 0.000 0.233 119 G C -0.082 174.523 174.900 -0.493 0.000 1.267 119 G CA -0.456 44.068 45.100 -0.960 0.000 0.873 119 G HN 0.382 nan 8.290 nan 0.000 0.539 120 V N 1.926 121.718 119.914 -0.204 0.000 2.655 120 V HA 0.261 4.381 4.120 -0.000 0.000 0.300 120 V C 0.996 177.168 176.094 0.129 0.000 1.044 120 V CA 0.436 62.751 62.300 0.025 0.000 1.095 120 V CB 0.966 32.881 31.823 0.153 0.000 0.952 120 V HN 0.971 nan 8.190 nan 0.000 0.485 121 T N 3.986 118.622 114.554 0.136 0.000 2.874 121 T HA 0.590 4.940 4.350 -0.000 0.000 0.321 121 T C -0.454 174.237 174.700 -0.015 0.000 1.075 121 T CA -0.642 61.536 62.100 0.129 0.000 0.966 121 T CB 0.226 69.174 68.868 0.134 0.000 1.001 121 T HN 0.324 nan 8.240 nan 0.000 0.476 122 L N 2.679 123.852 121.223 -0.083 0.000 2.485 122 L HA 0.270 4.610 4.340 -0.000 0.000 0.275 122 L C 0.661 177.177 176.870 -0.589 0.000 1.207 122 L CA 0.050 54.691 54.840 -0.333 0.000 0.855 122 L CB 0.313 42.108 42.059 -0.439 0.000 1.114 122 L HN 0.570 nan 8.230 nan 0.000 0.485 123 E N 2.780 122.600 120.200 -0.634 0.000 2.165 123 E HA 0.473 4.823 4.350 -0.000 0.000 0.266 123 E C -1.032 175.241 176.600 -0.545 0.000 0.889 123 E CA -0.301 55.805 56.400 -0.489 0.000 0.756 123 E CB 1.639 31.220 29.700 -0.199 0.000 1.131 123 E HN 0.162 nan 8.360 nan 0.000 0.411 124 F N 0.000 119.898 119.950 -0.087 0.000 2.286 124 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 124 F CA 0.000 57.913 58.000 -0.145 0.000 1.383 124 F CB 0.000 38.875 39.000 -0.209 0.000 1.145 124 F HN 0.000 nan 8.300 nan 0.000 0.574