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 2nm2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 Q N -0.171 119.646 119.800 0.028 0.000 2.408 2 Q HA 0.082 4.422 4.340 -0.000 0.000 0.205 2 Q C -0.235 175.790 176.000 0.042 0.000 0.919 2 Q CA 0.072 55.894 55.803 0.032 0.000 0.932 2 Q CB 0.553 29.308 28.738 0.028 0.000 1.058 2 Q HN 0.597 nan 8.270 nan 0.000 0.517 3 D N 1.866 122.291 120.400 0.042 0.000 2.351 3 D HA -0.021 4.619 4.640 -0.000 0.000 0.232 3 D C 0.049 176.384 176.300 0.059 0.000 1.275 3 D CA 1.195 55.225 54.000 0.050 0.000 0.882 3 D CB 0.486 41.309 40.800 0.038 0.000 1.221 3 D HN 0.135 nan 8.370 nan 0.000 0.485 4 T N -2.478 112.117 114.554 0.069 0.000 2.722 4 T HA 0.490 4.840 4.350 -0.000 0.000 0.314 4 T C -0.808 173.918 174.700 0.043 0.000 1.675 4 T CA -0.853 61.293 62.100 0.076 0.000 1.003 4 T CB 0.311 69.257 68.868 0.130 0.000 1.602 4 T HN 0.253 nan 8.240 nan 0.000 0.496 5 I N 2.268 122.849 120.570 0.019 0.000 2.420 5 I HA 0.523 4.693 4.170 -0.000 0.000 0.282 5 I C -0.901 175.195 176.117 -0.035 0.000 1.019 5 I CA -0.866 60.389 61.300 -0.075 0.000 1.130 5 I CB 0.804 38.779 38.000 -0.041 0.000 1.262 5 I HN 0.665 nan 8.210 nan 0.000 0.454 6 F N 6.157 126.107 119.950 -0.001 0.000 2.458 6 F HA 0.833 5.360 4.527 -0.000 0.000 0.330 6 F C -1.150 174.633 175.800 -0.030 0.000 1.082 6 F CA -1.610 56.384 58.000 -0.010 0.000 0.995 6 F CB 0.873 39.865 39.000 -0.013 0.000 1.170 6 F HN 0.096 nan 8.300 nan 0.000 0.478 7 L N 4.345 125.715 121.223 0.246 0.000 2.454 7 L HA 0.389 4.729 4.340 -0.000 0.000 0.258 7 L C -0.297 176.682 176.870 0.182 0.000 1.025 7 L CA -0.400 54.539 54.840 0.165 0.000 0.901 7 L CB 1.266 43.404 42.059 0.131 0.000 1.210 7 L HN 0.629 nan 8.230 nan 0.000 0.457 8 K N 1.283 121.806 120.400 0.206 0.000 2.185 8 K HA 0.510 4.829 4.320 -0.000 0.000 0.271 8 K C 0.996 177.630 176.600 0.056 0.000 1.013 8 K CA 0.061 56.410 56.287 0.103 0.000 0.943 8 K CB 0.966 33.498 32.500 0.053 0.000 0.998 8 K HN 0.695 nan 8.250 nan 0.000 0.468 9 G N 2.892 111.707 108.800 0.024 0.000 2.390 9 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.299 9 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.299 9 G C -0.036 174.836 174.900 -0.047 0.000 1.002 9 G CA 0.226 45.322 45.100 -0.006 0.000 0.979 9 G HN 0.512 nan 8.290 nan 0.000 0.513 10 M N -0.137 119.418 119.600 -0.074 0.000 2.251 10 M HA 0.310 4.790 4.480 -0.000 0.000 0.346 10 M C 0.853 176.826 176.300 -0.545 0.000 1.499 10 M CA 0.554 55.687 55.300 -0.279 0.000 1.128 10 M CB 0.529 32.987 32.600 -0.236 0.000 1.809 10 M HN 0.222 nan 8.290 nan 0.000 0.464 11 R N 3.231 123.413 120.500 -0.529 0.000 2.295 11 R HA 0.591 4.931 4.340 -0.000 0.000 0.324 11 R C -1.425 174.609 176.300 -0.442 0.000 0.968 11 R CA -0.159 55.725 56.100 -0.360 0.000 0.837 11 R CB 0.897 31.137 30.300 -0.100 0.000 1.133 11 R HN 0.407 nan 8.270 nan 0.000 0.450 12 F N 1.547 121.603 119.950 0.176 0.000 2.495 12 F HA 0.254 4.781 4.527 0.000 0.000 0.327 12 F C -0.239 175.740 175.800 0.298 0.000 1.103 12 F CA -1.221 56.893 58.000 0.190 0.000 0.949 12 F CB 1.068 40.120 39.000 0.087 0.000 1.142 12 F HN 0.395 nan 8.300 nan 0.000 0.457 13 Y N 2.482 122.999 120.300 0.362 0.000 2.627 13 Y HA 0.531 5.081 4.550 -0.000 0.000 0.347 13 Y C 0.462 176.563 175.900 0.335 0.000 1.099 13 Y CA -0.607 57.678 58.100 0.309 0.000 1.408 13 Y CB -0.016 38.570 38.460 0.209 0.000 1.247 13 Y HN 0.652 nan 8.280 nan 0.000 0.506 14 G N 2.605 111.565 108.800 0.267 0.000 2.437 14 G HA2 0.160 4.119 3.960 -0.000 0.000 0.319 14 G HA3 0.160 4.119 3.960 -0.000 0.000 0.319 14 G C -0.856 174.052 174.900 0.013 0.000 1.158 14 G CA -0.422 44.703 45.100 0.041 0.000 0.899 14 G HN 0.634 nan 8.290 nan 0.000 0.502 15 Y N 0.435 120.493 120.300 -0.403 0.000 2.607 15 Y HA 0.207 4.757 4.550 0.000 0.000 0.266 15 Y C 1.369 177.115 175.900 -0.257 0.000 1.178 15 Y CA -0.612 57.344 58.100 -0.240 0.000 1.226 15 Y CB -0.342 38.001 38.460 -0.196 0.000 1.144 15 Y HN 0.423 nan 8.280 nan 0.000 0.528 16 H N -0.373 118.789 119.070 0.153 0.000 2.581 16 H HA 0.639 5.195 4.556 -0.000 0.000 0.369 16 H C 0.806 176.301 175.328 0.277 0.000 1.351 16 H CA 0.535 56.669 56.048 0.143 0.000 1.434 16 H CB 0.937 30.650 29.762 -0.081 0.000 1.558 16 H HN 0.289 nan 8.280 nan 0.000 0.608 17 G N -1.742 107.249 108.800 0.318 0.000 2.335 17 G HA2 0.165 4.124 3.960 -0.000 0.000 0.592 17 G HA3 0.165 4.124 3.960 -0.000 0.000 0.592 17 G C 0.117 175.090 174.900 0.122 0.000 1.442 17 G CA -0.125 45.093 45.100 0.197 0.000 0.976 17 G HN 0.664 nan 8.290 nan 0.000 0.652 18 A N -0.439 122.428 122.820 0.079 0.000 2.208 18 A HA 0.504 4.824 4.320 -0.000 0.000 0.209 18 A C 1.054 178.663 177.584 0.041 0.000 1.161 18 A CA 1.414 53.483 52.037 0.053 0.000 0.782 18 A CB -0.087 18.933 19.000 0.034 0.000 0.816 18 A HN 1.785 nan 8.150 nan 0.000 0.477 19 L N -0.001 121.246 121.223 0.040 0.000 2.282 19 L HA 0.450 4.790 4.340 -0.000 0.000 0.288 19 L C 1.017 177.910 176.870 0.039 0.000 1.033 19 L CA 0.191 55.049 54.840 0.030 0.000 0.807 19 L CB 0.800 42.869 42.059 0.017 0.000 1.209 19 L HN 0.120 nan 8.230 nan 0.000 0.423 20 S N 3.379 119.101 115.700 0.036 0.000 2.420 20 S HA -0.183 4.287 4.470 -0.000 0.000 0.237 20 S C 1.839 176.466 174.600 0.045 0.000 1.023 20 S CA 1.403 59.627 58.200 0.041 0.000 0.991 20 S CB -0.307 62.913 63.200 0.033 0.000 0.792 20 S HN 0.866 nan 8.310 nan 0.000 0.488 21 A N 1.872 124.712 122.820 0.034 0.000 1.832 21 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 21 A C 1.956 179.559 177.584 0.032 0.000 1.200 21 A CA 1.410 53.467 52.037 0.032 0.000 0.610 21 A CB -0.821 18.190 19.000 0.019 0.000 0.842 21 A HN 0.483 nan 8.150 nan 0.000 0.444 22 E N 0.141 120.349 120.200 0.014 0.000 2.200 22 E HA -0.298 4.052 4.350 -0.000 0.000 0.211 22 E C 1.592 178.189 176.600 -0.005 0.000 1.048 22 E CA 1.860 58.252 56.400 -0.012 0.000 0.851 22 E CB -0.553 29.148 29.700 0.003 0.000 0.747 22 E HN 0.786 nan 8.360 nan 0.000 0.462 23 N N 0.053 118.794 118.700 0.069 0.000 2.573 23 N HA -0.150 4.590 4.740 -0.000 0.000 0.187 23 N C 1.730 177.434 175.510 0.322 0.000 1.107 23 N CA 0.434 53.582 53.050 0.163 0.000 0.918 23 N CB 0.055 38.615 38.487 0.122 0.000 0.966 23 N HN 0.257 nan 8.380 nan 0.000 0.448 24 E N 0.796 121.117 120.200 0.202 0.000 2.290 24 E HA 0.072 4.422 4.350 -0.000 0.000 0.199 24 E C 1.725 178.464 176.600 0.232 0.000 0.912 24 E CA 0.019 56.569 56.400 0.251 0.000 0.924 24 E CB 0.363 30.143 29.700 0.133 0.000 0.901 24 E HN 0.248 nan 8.360 nan 0.000 0.487 25 I N 0.953 121.544 120.570 0.036 0.000 2.141 25 I HA 0.071 4.241 4.170 -0.000 0.000 0.236 25 I C 1.310 177.260 176.117 -0.280 0.000 1.071 25 I CA 1.076 62.352 61.300 -0.041 0.000 1.345 25 I CB -0.388 37.580 38.000 -0.053 0.000 1.066 25 I HN 0.265 nan 8.210 nan 0.000 0.406 26 G N 1.211 109.659 108.800 -0.587 0.000 2.707 26 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.686 26 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.686 26 G C -0.890 173.541 174.900 -0.781 0.000 1.315 26 G CA -0.133 44.328 45.100 -1.064 0.000 0.832 26 G HN 0.677 nan 8.290 nan 0.000 0.573 27 Q N -1.032 118.042 119.800 -1.210 0.000 2.721 27 Q HA 0.584 4.924 4.340 -0.000 0.000 0.282 27 Q C -1.041 174.508 176.000 -0.752 0.000 0.932 27 Q CA -1.284 53.987 55.803 -0.888 0.000 0.816 27 Q CB 0.893 29.341 28.738 -0.483 0.000 1.506 27 Q HN 0.832 nan 8.270 nan 0.000 0.399 28 I N 1.601 121.980 120.570 -0.318 0.000 2.634 28 I HA 0.264 4.434 4.170 -0.000 0.000 0.284 28 I C -0.538 175.530 176.117 -0.082 0.000 1.124 28 I CA 0.091 61.395 61.300 0.007 0.000 1.417 28 I CB -0.036 38.024 38.000 0.100 0.000 1.396 28 I HN 0.561 nan 8.210 nan 0.000 0.571 29 F N 5.265 125.235 119.950 0.033 0.000 2.460 29 F HA 0.334 4.861 4.527 -0.000 0.000 0.341 29 F C 0.501 176.333 175.800 0.053 0.000 1.130 29 F CA -0.835 57.202 58.000 0.062 0.000 0.962 29 F CB 1.120 40.200 39.000 0.133 0.000 1.171 29 F HN 0.287 nan 8.300 nan 0.000 0.436 30 K N 3.982 124.457 120.400 0.125 0.000 2.248 30 K HA 0.627 4.947 4.320 -0.000 0.000 0.281 30 K C -1.437 175.214 176.600 0.086 0.000 1.054 30 K CA -0.256 56.063 56.287 0.054 0.000 0.903 30 K CB 1.066 33.573 32.500 0.012 0.000 1.077 30 K HN 0.517 nan 8.250 nan 0.000 0.474 31 V N 4.085 124.043 119.914 0.072 0.000 2.513 31 V HA 0.212 4.332 4.120 -0.000 0.000 0.299 31 V C -0.823 175.314 176.094 0.071 0.000 1.035 31 V CA -0.780 61.584 62.300 0.108 0.000 0.889 31 V CB 1.876 33.825 31.823 0.209 0.000 0.988 31 V HN 0.848 nan 8.190 nan 0.000 0.440 32 D N 2.573 123.012 120.400 0.065 0.000 2.185 32 D HA 0.723 5.363 4.640 -0.000 0.000 0.247 32 D C -0.831 175.512 176.300 0.072 0.000 1.027 32 D CA 0.034 54.069 54.000 0.058 0.000 0.861 32 D CB 2.143 42.962 40.800 0.032 0.000 1.202 32 D HN 0.276 nan 8.370 nan 0.000 0.453 33 V N 1.081 121.051 119.914 0.093 0.000 2.925 33 V HA 0.655 4.775 4.120 -0.000 0.000 0.311 33 V C -0.551 175.617 176.094 0.124 0.000 1.104 33 V CA -0.622 61.733 62.300 0.093 0.000 0.954 33 V CB 2.528 34.404 31.823 0.089 0.000 1.022 33 V HN 0.622 nan 8.190 nan 0.000 0.427 34 T N 4.754 119.367 114.554 0.099 0.000 3.337 34 T HA 0.392 4.742 4.350 -0.000 0.000 0.321 34 T C -0.781 173.966 174.700 0.078 0.000 0.852 34 T CA -0.319 61.853 62.100 0.119 0.000 1.242 34 T CB 0.139 69.068 68.868 0.101 0.000 0.979 34 T HN 0.379 nan 8.240 nan 0.000 0.508 35 L N 2.515 123.775 121.223 0.062 0.000 2.290 35 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 35 L C 0.700 177.594 176.870 0.041 0.000 1.078 35 L CA -0.680 54.181 54.840 0.036 0.000 0.815 35 L CB 0.816 42.876 42.059 0.002 0.000 1.162 35 L HN 0.249 nan 8.230 nan 0.000 0.435 36 K N 3.450 123.875 120.400 0.041 0.000 2.262 36 K HA 0.348 4.668 4.320 -0.000 0.000 0.288 36 K C -0.942 175.680 176.600 0.035 0.000 1.090 36 K CA -0.217 56.095 56.287 0.041 0.000 0.918 36 K CB 0.889 33.412 32.500 0.039 0.000 1.139 36 K HN 0.329 nan 8.250 nan 0.000 0.462 37 V N 3.025 122.958 119.914 0.032 0.000 2.444 37 V HA 0.036 4.156 4.120 -0.000 0.000 0.294 37 V C 0.056 176.168 176.094 0.029 0.000 1.022 37 V CA -0.994 61.323 62.300 0.029 0.000 0.850 37 V CB 1.595 33.429 31.823 0.018 0.000 0.992 37 V HN 0.667 nan 8.190 nan 0.000 0.426 38 D N 4.743 125.161 120.400 0.030 0.000 2.380 38 D HA 0.070 4.710 4.640 -0.000 0.000 0.270 38 D C 0.219 176.534 176.300 0.025 0.000 1.363 38 D CA 0.198 54.214 54.000 0.027 0.000 1.057 38 D CB 0.580 41.395 40.800 0.026 0.000 1.096 38 D HN 0.466 nan 8.370 nan 0.000 0.524 39 L N 3.195 124.433 121.223 0.024 0.000 2.934 39 L HA 0.072 4.412 4.340 -0.000 0.000 0.233 39 L C 1.854 178.736 176.870 0.020 0.000 1.358 39 L CA -0.336 54.517 54.840 0.022 0.000 1.233 39 L CB 0.149 42.220 42.059 0.021 0.000 1.594 39 L HN 0.166 nan 8.230 nan 0.000 0.439 40 S N 0.284 115.996 115.700 0.019 0.000 2.317 40 S HA -0.115 4.355 4.470 -0.000 0.000 0.212 40 S C 1.695 176.304 174.600 0.015 0.000 1.030 40 S CA 0.897 59.108 58.200 0.017 0.000 0.970 40 S CB 0.142 63.351 63.200 0.016 0.000 0.928 40 S HN 0.625 nan 8.310 nan 0.000 0.451 41 E N 0.394 120.603 120.200 0.015 0.000 2.489 41 E HA 0.194 4.544 4.350 -0.000 0.000 0.193 41 E C 1.541 178.149 176.600 0.012 0.000 1.057 41 E CA 0.284 56.691 56.400 0.012 0.000 0.866 41 E CB 0.013 29.719 29.700 0.011 0.000 0.916 41 E HN 0.433 nan 8.360 nan 0.000 0.500 42 A N 0.252 123.081 122.820 0.015 0.000 1.929 42 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 42 A C 2.220 179.811 177.584 0.013 0.000 1.176 42 A CA 1.383 53.428 52.037 0.014 0.000 0.628 42 A CB -0.573 18.437 19.000 0.017 0.000 0.816 42 A HN 0.375 nan 8.150 nan 0.000 0.444 43 G N -1.016 107.792 108.800 0.014 0.000 2.453 43 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 43 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 43 G C 1.640 176.547 174.900 0.011 0.000 1.147 43 G CA 0.686 45.794 45.100 0.013 0.000 0.802 43 G HN 0.482 nan 8.290 nan 0.000 0.535 44 R N 0.593 121.099 120.500 0.010 0.000 2.127 44 R HA -0.151 4.189 4.340 -0.000 0.000 0.228 44 R C 2.937 179.241 176.300 0.007 0.000 1.125 44 R CA 2.628 58.734 56.100 0.009 0.000 0.904 44 R CB -0.910 29.396 30.300 0.009 0.000 0.831 44 R HN 0.439 nan 8.270 nan 0.000 0.431 45 T N -2.009 112.549 114.554 0.006 0.000 2.614 45 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 45 T C 0.399 175.100 174.700 0.002 0.000 1.055 45 T CA 1.517 63.619 62.100 0.003 0.000 1.162 45 T CB -0.219 68.651 68.868 0.002 0.000 0.863 45 T HN 0.507 nan 8.240 nan 0.000 0.414 46 D N 0.588 120.990 120.400 0.003 0.000 3.149 46 D HA -0.064 4.576 4.640 -0.000 0.000 0.210 46 D C -1.342 174.956 176.300 -0.005 0.000 1.041 46 D CA 0.055 54.056 54.000 0.001 0.000 0.929 46 D CB -1.750 39.051 40.800 0.002 0.000 1.064 46 D HN 0.427 nan 8.370 nan 0.000 0.448 47 N N 0.798 119.495 118.700 -0.005 0.000 2.501 47 N HA 0.217 4.957 4.740 -0.000 0.000 0.245 47 N C 1.241 176.743 175.510 -0.012 0.000 0.974 47 N CA -0.307 52.736 53.050 -0.012 0.000 0.941 47 N CB 2.047 40.528 38.487 -0.009 0.000 1.122 47 N HN 0.040 nan 8.380 nan 0.000 0.507 48 V N 3.739 123.637 119.914 -0.026 0.000 2.660 48 V HA -0.235 3.885 4.120 -0.000 0.000 0.257 48 V C 1.806 177.894 176.094 -0.010 0.000 1.088 48 V CA 1.716 64.000 62.300 -0.028 0.000 1.106 48 V CB -0.500 31.278 31.823 -0.074 0.000 0.686 48 V HN 0.680 nan 8.190 nan 0.000 0.481 49 I N -1.357 119.207 120.570 -0.011 0.000 2.850 49 I HA -0.032 4.138 4.170 -0.000 0.000 0.266 49 I C 1.543 177.671 176.117 0.018 0.000 1.257 49 I CA 1.844 63.146 61.300 0.004 0.000 1.465 49 I CB -0.735 37.262 38.000 -0.004 0.000 1.091 49 I HN 0.236 nan 8.210 nan 0.000 0.467 50 D N 0.717 121.126 120.400 0.014 0.000 2.615 50 D HA 0.190 4.830 4.640 -0.000 0.000 0.236 50 D C 0.193 176.508 176.300 0.026 0.000 1.233 50 D CA 0.285 54.297 54.000 0.020 0.000 0.829 50 D CB 0.296 41.104 40.800 0.013 0.000 1.024 50 D HN 0.473 nan 8.370 nan 0.000 0.490 51 T N -2.201 112.373 114.554 0.034 0.000 2.654 51 T HA 0.196 4.546 4.350 -0.000 0.000 0.303 51 T C -1.711 173.014 174.700 0.042 0.000 1.656 51 T CA -0.478 61.642 62.100 0.033 0.000 0.971 51 T CB 0.866 69.746 68.868 0.020 0.000 1.811 51 T HN -0.267 nan 8.240 nan 0.000 0.483 52 V N 3.068 122.985 119.914 0.006 0.000 2.383 52 V HA 0.406 4.526 4.120 -0.000 0.000 0.275 52 V C -0.028 176.020 176.094 -0.076 0.000 1.036 52 V CA -0.535 61.728 62.300 -0.062 0.000 0.889 52 V CB 0.591 32.287 31.823 -0.212 0.000 0.985 52 V HN 0.892 nan 8.190 nan 0.000 0.459 53 H N 5.250 124.207 119.070 -0.188 0.000 3.015 53 H HA 0.174 4.729 4.556 -0.000 0.000 0.268 53 H C 0.767 175.894 175.328 -0.334 0.000 1.113 53 H CA -0.674 55.178 56.048 -0.326 0.000 1.479 53 H CB 0.282 29.895 29.762 -0.247 0.000 1.493 53 H HN 0.662 nan 8.280 nan 0.000 0.486 54 Y N 2.650 122.743 120.300 -0.344 0.000 2.193 54 Y HA -0.098 4.452 4.550 -0.000 0.000 0.285 54 Y C 2.246 177.930 175.900 -0.360 0.000 1.166 54 Y CA 1.015 58.930 58.100 -0.309 0.000 1.181 54 Y CB -1.137 37.186 38.460 -0.229 0.000 0.976 54 Y HN 0.558 nan 8.280 nan 0.000 0.520 55 G N 0.639 108.896 108.800 -0.906 0.000 2.513 55 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.219 55 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.219 55 G C 1.472 176.322 174.900 -0.084 0.000 1.160 55 G CA 1.331 46.166 45.100 -0.441 0.000 0.767 55 G HN 0.587 nan 8.290 nan 0.000 0.571 56 E N -0.074 120.058 120.200 -0.115 0.000 2.051 56 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 56 E C 2.771 179.431 176.600 0.099 0.000 0.991 56 E CA 1.127 57.590 56.400 0.105 0.000 0.799 56 E CB -0.226 29.590 29.700 0.193 0.000 0.748 56 E HN 0.329 nan 8.360 nan 0.000 0.449 57 V N 1.418 121.330 119.914 -0.002 0.000 2.332 57 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 57 V C 2.043 178.197 176.094 0.101 0.000 1.055 57 V CA 1.916 64.216 62.300 -0.000 0.000 1.038 57 V CB -0.633 31.140 31.823 -0.082 0.000 0.651 57 V HN 0.229 nan 8.190 nan 0.000 0.450 58 F N 1.686 121.657 119.950 0.035 0.000 2.046 58 F HA -0.186 4.342 4.527 0.000 0.000 0.297 58 F C 2.539 178.402 175.800 0.106 0.000 1.123 58 F CA 2.103 60.168 58.000 0.108 0.000 1.199 58 F CB -0.405 38.667 39.000 0.119 0.000 0.972 58 F HN 0.121 nan 8.300 nan 0.000 0.474 59 E N 0.290 120.736 120.200 0.411 0.000 2.331 59 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 59 E C 1.947 178.563 176.600 0.027 0.000 1.008 59 E CA 1.136 57.681 56.400 0.241 0.000 0.843 59 E CB -0.358 29.494 29.700 0.254 0.000 0.761 59 E HN 0.619 nan 8.360 nan 0.000 0.507 60 E N 0.148 120.356 120.200 0.013 0.000 2.190 60 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 60 E C 2.267 178.789 176.600 -0.129 0.000 0.978 60 E CA 0.216 56.601 56.400 -0.025 0.000 0.839 60 E CB 0.080 29.809 29.700 0.049 0.000 0.787 60 E HN 0.091 nan 8.360 nan 0.000 0.473 61 V N 1.929 121.730 119.914 -0.189 0.000 2.453 61 V HA -0.174 3.945 4.120 -0.000 0.000 0.247 61 V C 2.529 178.249 176.094 -0.624 0.000 1.048 61 V CA 1.468 63.589 62.300 -0.298 0.000 1.049 61 V CB -0.328 31.385 31.823 -0.184 0.000 0.672 61 V HN 0.192 nan 8.190 nan 0.000 0.457 62 K N 0.968 120.960 120.400 -0.681 0.000 2.026 62 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 62 K C 2.424 178.736 176.600 -0.479 0.000 1.048 62 K CA 2.043 57.847 56.287 -0.805 0.000 0.929 62 K CB -0.312 31.977 32.500 -0.351 0.000 0.713 62 K HN 0.601 nan 8.250 nan 0.000 0.439 63 S N 0.998 116.536 115.700 -0.271 0.000 2.402 63 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 63 S C 2.007 176.481 174.600 -0.209 0.000 1.030 63 S CA 1.216 59.312 58.200 -0.174 0.000 1.003 63 S CB -0.467 62.670 63.200 -0.105 0.000 0.813 63 S HN 0.235 nan 8.310 nan 0.000 0.477 64 I N 1.940 122.340 120.570 -0.283 0.000 2.110 64 I HA -0.058 4.112 4.170 -0.000 0.000 0.236 64 I C 2.724 178.639 176.117 -0.336 0.000 1.068 64 I CA 1.257 62.382 61.300 -0.291 0.000 1.333 64 I CB -1.495 36.320 38.000 -0.309 0.000 1.054 64 I HN 0.310 nan 8.210 nan 0.000 0.402 65 M N 0.844 120.149 119.600 -0.492 0.000 2.108 65 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 65 M C 1.727 177.937 176.300 -0.150 0.000 1.066 65 M CA 1.508 56.538 55.300 -0.449 0.000 1.107 65 M CB -1.353 30.789 32.600 -0.763 0.000 1.356 65 M HN 0.322 nan 8.290 nan 0.000 0.406 66 E N 0.200 120.282 120.200 -0.197 0.000 2.494 66 E HA 0.195 4.545 4.350 -0.000 0.000 0.193 66 E C 1.242 177.828 176.600 -0.024 0.000 1.074 66 E CA 0.169 56.548 56.400 -0.035 0.000 0.867 66 E CB -0.263 29.426 29.700 -0.019 0.000 0.924 66 E HN 0.443 nan 8.360 nan 0.000 0.502 67 G N 2.383 111.163 108.800 -0.033 0.000 2.485 67 G HA2 0.102 4.061 3.960 -0.000 0.000 0.260 67 G HA3 0.102 4.061 3.960 -0.000 0.000 0.260 67 G C 0.101 175.017 174.900 0.026 0.000 1.459 67 G CA -0.557 44.531 45.100 -0.020 0.000 1.060 67 G HN 0.153 nan 8.290 nan 0.000 0.546 68 K N -1.037 119.376 120.400 0.022 0.000 2.126 68 K HA 0.633 4.953 4.320 -0.000 0.000 0.257 68 K C 0.107 176.774 176.600 0.113 0.000 1.007 68 K CA -0.239 56.056 56.287 0.013 0.000 0.928 68 K CB 1.179 33.676 32.500 -0.005 0.000 1.013 68 K HN 0.459 nan 8.250 nan 0.000 0.473 69 A N 1.733 124.562 122.820 0.015 0.000 2.445 69 A HA 0.390 4.710 4.320 -0.000 0.000 0.242 69 A C 0.181 177.912 177.584 0.244 0.000 1.075 69 A CA -0.228 51.873 52.037 0.107 0.000 0.777 69 A CB -0.031 18.950 19.000 -0.033 0.000 1.013 69 A HN 0.763 nan 8.150 nan 0.000 0.493 70 V N -0.147 119.991 119.914 0.374 0.000 3.156 70 V HA 0.585 4.705 4.120 -0.000 0.000 0.310 70 V C 0.397 176.611 176.094 0.199 0.000 1.234 70 V CA -0.575 61.858 62.300 0.223 0.000 1.065 70 V CB 1.610 33.558 31.823 0.210 0.000 1.088 70 V HN 0.746 nan 8.190 nan 0.000 0.451 71 N N -0.175 118.611 118.700 0.143 0.000 2.349 71 N HA 0.353 5.092 4.740 -0.000 0.000 0.180 71 N C 0.322 175.902 175.510 0.117 0.000 1.024 71 N CA 0.555 53.675 53.050 0.117 0.000 0.869 71 N CB -0.165 38.363 38.487 0.068 0.000 1.022 71 N HN 0.625 nan 8.380 nan 0.000 0.433 72 L N 0.683 121.964 121.223 0.097 0.000 2.416 72 L HA 0.294 4.634 4.340 -0.000 0.000 0.262 72 L C 1.110 178.039 176.870 0.099 0.000 1.093 72 L CA -0.433 54.458 54.840 0.085 0.000 0.801 72 L CB 1.203 43.293 42.059 0.051 0.000 1.191 72 L HN 0.071 nan 8.230 nan 0.000 0.459 73 L N 0.315 121.594 121.223 0.094 0.000 2.270 73 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 73 L C 2.011 178.912 176.870 0.052 0.000 1.104 73 L CA 0.667 55.563 54.840 0.094 0.000 0.804 73 L CB -0.151 41.970 42.059 0.102 0.000 0.937 73 L HN 0.685 nan 8.230 nan 0.000 0.450 74 E N -0.678 119.556 120.200 0.055 0.000 2.118 74 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 74 E C 2.042 178.695 176.600 0.088 0.000 0.992 74 E CA 1.124 57.556 56.400 0.052 0.000 0.804 74 E CB -0.149 29.573 29.700 0.037 0.000 0.741 74 E HN 0.357 nan 8.360 nan 0.000 0.458 75 H N -0.059 118.990 119.070 -0.035 0.000 2.395 75 H HA 0.075 4.631 4.556 -0.000 0.000 0.299 75 H C 1.748 177.023 175.328 -0.088 0.000 1.070 75 H CA 1.079 57.096 56.048 -0.051 0.000 1.356 75 H CB -0.115 29.619 29.762 -0.046 0.000 1.401 75 H HN 0.108 nan 8.280 nan 0.000 0.524 76 L N -0.660 120.512 121.223 -0.086 0.000 2.027 76 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 76 L C 2.711 179.494 176.870 -0.144 0.000 1.074 76 L CA 1.125 55.831 54.840 -0.223 0.000 0.745 76 L CB -0.674 41.224 42.059 -0.269 0.000 0.898 76 L HN 0.322 nan 8.230 nan 0.000 0.433 77 A N -0.445 122.341 122.820 -0.058 0.000 1.969 77 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 77 A C 2.161 179.728 177.584 -0.030 0.000 1.169 77 A CA 1.671 53.691 52.037 -0.029 0.000 0.635 77 A CB -0.313 18.690 19.000 0.005 0.000 0.810 77 A HN 0.344 nan 8.150 nan 0.000 0.445 78 E N 0.125 120.313 120.200 -0.021 0.000 2.076 78 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 78 E C 2.091 178.662 176.600 -0.049 0.000 0.979 78 E CA 0.975 57.372 56.400 -0.006 0.000 0.807 78 E CB -0.225 29.508 29.700 0.055 0.000 0.761 78 E HN 0.548 nan 8.360 nan 0.000 0.454 79 R N -0.328 120.095 120.500 -0.129 0.000 2.193 79 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 79 R C 2.143 178.372 176.300 -0.120 0.000 1.110 79 R CA 1.107 57.107 56.100 -0.167 0.000 0.988 79 R CB -0.142 29.981 30.300 -0.295 0.000 0.871 79 R HN 0.278 nan 8.270 nan 0.000 0.458 80 I N -0.412 120.094 120.570 -0.107 0.000 2.270 80 I HA -0.122 4.048 4.170 -0.000 0.000 0.239 80 I C 2.450 178.549 176.117 -0.031 0.000 1.080 80 I CA 0.817 62.069 61.300 -0.079 0.000 1.383 80 I CB -0.401 37.550 38.000 -0.081 0.000 1.097 80 I HN 0.136 nan 8.210 nan 0.000 0.420 81 A N 0.779 123.588 122.820 -0.018 0.000 1.917 81 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 81 A C 2.056 179.648 177.584 0.013 0.000 1.182 81 A CA 2.564 54.604 52.037 0.006 0.000 0.633 81 A CB -1.330 17.676 19.000 0.009 0.000 0.819 81 A HN 0.573 nan 8.150 nan 0.000 0.448 82 N N -1.366 117.333 118.700 -0.001 0.000 2.120 82 N HA -0.237 4.503 4.740 -0.000 0.000 0.188 82 N C 2.079 177.594 175.510 0.009 0.000 1.024 82 N CA 1.257 54.308 53.050 0.002 0.000 0.852 82 N CB -0.077 38.403 38.487 -0.011 0.000 1.003 82 N HN 0.388 nan 8.380 nan 0.000 0.424 83 R N 1.305 121.806 120.500 0.001 0.000 2.094 83 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 83 R C 1.950 178.297 176.300 0.079 0.000 1.137 83 R CA 1.435 57.546 56.100 0.018 0.000 0.943 83 R CB -0.716 29.584 30.300 -0.001 0.000 0.850 83 R HN 0.262 nan 8.270 nan 0.000 0.433 84 I N 1.249 121.881 120.570 0.104 0.000 2.142 84 I HA -0.232 3.937 4.170 -0.000 0.000 0.240 84 I C 1.684 177.919 176.117 0.197 0.000 1.078 84 I CA 1.377 62.796 61.300 0.199 0.000 1.343 84 I CB -1.651 36.413 38.000 0.107 0.000 1.046 84 I HN 0.226 nan 8.210 nan 0.000 0.405 85 N N 1.292 120.053 118.700 0.103 0.000 2.192 85 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 85 N C 1.496 177.038 175.510 0.053 0.000 1.013 85 N CA 1.677 54.772 53.050 0.075 0.000 0.863 85 N CB -0.321 38.192 38.487 0.044 0.000 0.990 85 N HN 0.471 nan 8.380 nan 0.000 0.430 86 S N -0.769 114.952 115.700 0.034 0.000 2.602 86 S HA 0.279 4.749 4.470 -0.000 0.000 0.246 86 S C 0.885 175.451 174.600 -0.056 0.000 1.009 86 S CA -0.327 57.869 58.200 -0.007 0.000 1.052 86 S CB 0.837 64.030 63.200 -0.012 0.000 0.778 86 S HN 0.030 nan 8.310 nan 0.000 0.455 87 Q N -0.039 119.712 119.800 -0.082 0.000 2.024 87 Q HA 0.263 4.603 4.340 -0.000 0.000 0.227 87 Q C -1.317 174.235 176.000 -0.746 0.000 0.720 87 Q CA 0.485 56.048 55.803 -0.400 0.000 0.884 87 Q CB 0.905 29.405 28.738 -0.397 0.000 1.212 87 Q HN 0.710 nan 8.270 nan 0.000 0.450 88 Y N 1.950 122.256 120.300 0.009 0.000 2.349 88 Y HA 0.245 4.795 4.550 -0.000 0.000 0.324 88 Y C 0.997 176.903 175.900 0.011 0.000 1.005 88 Y CA -0.937 57.170 58.100 0.012 0.000 1.240 88 Y CB 0.759 39.230 38.460 0.017 0.000 1.117 88 Y HN 0.026 nan 8.280 nan 0.000 0.463 89 N N 2.179 120.930 118.700 0.085 0.000 2.453 89 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 89 N C 1.200 176.760 175.510 0.083 0.000 1.041 89 N CA 0.799 53.887 53.050 0.063 0.000 0.900 89 N CB 0.128 38.633 38.487 0.029 0.000 0.961 89 N HN 0.526 nan 8.380 nan 0.000 0.443 90 R N 0.823 121.398 120.500 0.125 0.000 2.081 90 R HA 0.031 4.371 4.340 -0.000 0.000 0.235 90 R C 0.526 176.878 176.300 0.087 0.000 1.131 90 R CA 0.479 56.643 56.100 0.107 0.000 0.960 90 R CB -1.147 29.236 30.300 0.139 0.000 0.856 90 R HN 0.135 nan 8.270 nan 0.000 0.436 91 V N 3.486 123.466 119.914 0.111 0.000 2.397 91 V HA 0.019 4.139 4.120 -0.000 0.000 0.262 91 V C 1.862 177.994 176.094 0.063 0.000 1.047 91 V CA 0.168 62.514 62.300 0.077 0.000 1.003 91 V CB 0.541 32.416 31.823 0.086 0.000 1.037 91 V HN 0.196 nan 8.190 nan 0.000 0.480 92 M N 2.231 121.860 119.600 0.048 0.000 2.200 92 M HA 0.068 4.548 4.480 -0.000 0.000 0.265 92 M C 0.863 177.185 176.300 0.037 0.000 1.066 92 M CA 1.525 56.848 55.300 0.039 0.000 1.127 92 M CB 0.167 32.787 32.600 0.033 0.000 1.379 92 M HN 0.749 nan 8.290 nan 0.000 0.420 93 E N -0.404 119.818 120.200 0.038 0.000 2.343 93 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 93 E C -1.437 175.185 176.600 0.037 0.000 0.910 93 E CA -0.455 55.966 56.400 0.035 0.000 0.757 93 E CB 2.214 31.932 29.700 0.030 0.000 1.218 93 E HN -0.104 nan 8.360 nan 0.000 0.435 94 T N 2.482 117.057 114.554 0.036 0.000 2.952 94 T HA 0.512 4.862 4.350 -0.000 0.000 0.286 94 T C -0.921 173.798 174.700 0.033 0.000 1.024 94 T CA -0.752 61.369 62.100 0.035 0.000 1.029 94 T CB 1.225 70.114 68.868 0.036 0.000 1.094 94 T HN 0.371 nan 8.240 nan 0.000 0.515 95 K N 1.815 122.236 120.400 0.035 0.000 2.695 95 K HA 0.523 4.843 4.320 -0.000 0.000 0.255 95 K C -1.889 174.732 176.600 0.035 0.000 1.016 95 K CA -0.426 55.881 56.287 0.033 0.000 0.928 95 K CB 1.018 33.539 32.500 0.036 0.000 1.235 95 K HN 0.370 nan 8.250 nan 0.000 0.467 96 V N 3.874 123.805 119.914 0.029 0.000 2.581 96 V HA 0.607 4.727 4.120 -0.000 0.000 0.303 96 V C -0.438 175.675 176.094 0.031 0.000 1.041 96 V CA -0.784 61.535 62.300 0.032 0.000 0.907 96 V CB 1.706 33.542 31.823 0.022 0.000 0.994 96 V HN 0.780 nan 8.190 nan 0.000 0.442 97 R N 4.276 124.799 120.500 0.039 0.000 2.533 97 R HA 0.643 4.983 4.340 -0.000 0.000 0.288 97 R C -1.937 174.395 176.300 0.054 0.000 1.039 97 R CA -0.599 55.523 56.100 0.036 0.000 0.909 97 R CB 1.560 31.875 30.300 0.026 0.000 1.195 97 R HN 0.711 nan 8.270 nan 0.000 0.438 98 I N 4.394 125.000 120.570 0.059 0.000 2.595 98 I HA 0.194 4.364 4.170 -0.000 0.000 0.275 98 I C -0.172 175.987 176.117 0.071 0.000 1.092 98 I CA -0.780 60.579 61.300 0.098 0.000 1.145 98 I CB 1.726 39.806 38.000 0.134 0.000 1.276 98 I HN 0.611 nan 8.210 nan 0.000 0.497 99 T N 3.440 118.019 114.554 0.042 0.000 2.855 99 T HA 0.115 4.465 4.350 -0.000 0.000 0.314 99 T C 0.161 174.837 174.700 -0.040 0.000 1.077 99 T CA -0.055 62.044 62.100 -0.002 0.000 1.095 99 T CB 0.900 69.766 68.868 -0.004 0.000 0.987 99 T HN 0.399 nan 8.240 nan 0.000 0.546 100 K N 1.041 121.388 120.400 -0.088 0.000 2.604 100 K HA 0.231 4.551 4.320 -0.000 0.000 0.247 100 K C 0.370 176.905 176.600 -0.107 0.000 0.956 100 K CA -0.206 55.982 56.287 -0.166 0.000 0.896 100 K CB 0.830 33.218 32.500 -0.187 0.000 1.131 100 K HN 0.572 nan 8.250 nan 0.000 0.440 101 E N 1.439 121.591 120.200 -0.080 0.000 2.474 101 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 101 E C -0.180 176.449 176.600 0.048 0.000 1.039 101 E CA 0.097 56.510 56.400 0.022 0.000 0.881 101 E CB 0.435 30.143 29.700 0.013 0.000 0.970 101 E HN 0.334 nan 8.360 nan 0.000 0.486 102 N N 1.267 119.942 118.700 -0.042 0.000 2.646 102 N HA 0.137 4.877 4.740 -0.000 0.000 0.296 102 N C -2.740 172.721 175.510 -0.080 0.000 1.886 102 N CA -0.631 52.395 53.050 -0.039 0.000 0.855 102 N CB 1.520 39.960 38.487 -0.079 0.000 1.336 102 N HN 0.118 nan 8.380 nan 0.000 0.496 103 P HA 0.432 nan 4.420 nan 0.000 0.283 103 P C -2.811 174.480 177.300 -0.014 0.000 1.278 103 P CA -1.306 61.746 63.100 -0.079 0.000 0.834 103 P CB 0.986 32.615 31.700 -0.118 0.000 1.150 104 P HA 0.293 nan 4.420 nan 0.000 0.263 104 P C -0.814 176.493 177.300 0.012 0.000 1.601 104 P CA 0.249 63.345 63.100 -0.006 0.000 1.161 104 P CB -0.522 31.169 31.700 -0.014 0.000 1.730 105 I N 5.394 125.999 120.570 0.059 0.000 2.560 105 I HA 0.236 4.406 4.170 -0.000 0.000 0.283 105 I C -2.384 173.802 176.117 0.116 0.000 1.115 105 I CA -2.006 59.349 61.300 0.090 0.000 1.066 105 I CB 2.092 40.143 38.000 0.085 0.000 1.221 105 I HN -0.005 nan 8.210 nan 0.000 0.450 106 P HA 0.368 nan 4.420 nan 0.000 0.263 106 P C 0.127 177.427 177.300 0.000 0.000 1.345 106 P CA 0.093 63.188 63.100 -0.008 0.000 1.119 106 P CB 0.221 31.919 31.700 -0.004 0.000 1.363 107 G N 1.260 110.005 108.800 -0.093 0.000 2.356 107 G HA2 0.236 4.196 3.960 -0.000 0.000 0.294 107 G HA3 0.236 4.196 3.960 -0.000 0.000 0.294 107 G C -2.056 172.525 174.900 -0.532 0.000 1.423 107 G CA -0.540 44.499 45.100 -0.101 0.000 0.806 107 G HN 0.297 nan 8.290 nan 0.000 0.527 108 H N 0.059 118.983 119.070 -0.242 0.000 2.511 108 H HA 0.634 5.190 4.556 0.000 0.000 0.328 108 H C -0.928 174.249 175.328 -0.252 0.000 1.044 108 H CA 0.067 55.884 56.048 -0.385 0.000 1.212 108 H CB 1.526 31.179 29.762 -0.182 0.000 1.428 108 H HN 0.646 nan 8.280 nan 0.000 0.483 109 Y N -0.499 119.847 120.300 0.078 0.000 2.677 109 Y HA 0.194 4.743 4.550 -0.000 0.000 0.334 109 Y C -0.085 175.830 175.900 0.024 0.000 1.196 109 Y CA -1.351 56.771 58.100 0.037 0.000 1.059 109 Y CB 0.361 38.823 38.460 0.003 0.000 1.315 109 Y HN 0.223 nan 8.280 nan 0.000 0.455 110 D N 0.659 121.211 120.400 0.252 0.000 2.340 110 D HA 0.412 5.051 4.640 -0.000 0.000 0.220 110 D C 0.684 177.102 176.300 0.196 0.000 1.039 110 D CA 1.644 55.740 54.000 0.159 0.000 0.866 110 D CB 0.611 41.462 40.800 0.084 0.000 0.913 110 D HN 1.058 nan 8.370 nan 0.000 0.523 111 G N -0.389 108.594 108.800 0.304 0.000 2.339 111 G HA2 0.259 4.218 3.960 -0.000 0.000 0.381 111 G HA3 0.259 4.218 3.960 -0.000 0.000 0.381 111 G C -1.135 173.700 174.900 -0.109 0.000 1.400 111 G CA -0.438 44.721 45.100 0.097 0.000 1.002 111 G HN 0.259 nan 8.290 nan 0.000 0.633 112 V N -2.268 117.527 119.914 -0.199 0.000 3.102 112 V HA 1.093 5.213 4.120 -0.000 0.000 0.312 112 V C 0.455 176.479 176.094 -0.116 0.000 1.135 112 V CA -0.022 62.161 62.300 -0.196 0.000 1.022 112 V CB 1.469 33.110 31.823 -0.303 0.000 1.056 112 V HN 2.848 nan 8.190 nan 0.000 0.436 113 G N 1.251 110.003 108.800 -0.080 0.000 2.361 113 G HA2 0.556 4.516 3.960 -0.000 0.000 0.299 113 G HA3 0.556 4.516 3.960 -0.000 0.000 0.299 113 G C -1.429 173.457 174.900 -0.023 0.000 1.544 113 G CA -0.239 44.836 45.100 -0.042 0.000 0.860 113 G HN 1.777 nan 8.290 nan 0.000 0.610 114 I N -2.129 118.438 120.570 -0.004 0.000 2.793 114 I HA 0.956 5.125 4.170 -0.000 0.000 0.313 114 I C -0.308 175.815 176.117 0.010 0.000 0.998 114 I CA -0.962 60.340 61.300 0.002 0.000 1.140 114 I CB 2.376 40.382 38.000 0.009 0.000 1.327 114 I HN 0.639 nan 8.210 nan 0.000 0.491 115 E N 4.203 124.409 120.200 0.009 0.000 2.304 115 E HA 0.575 4.925 4.350 -0.000 0.000 0.277 115 E C -1.615 174.992 176.600 0.012 0.000 0.898 115 E CA -0.794 55.614 56.400 0.013 0.000 0.764 115 E CB 2.572 32.277 29.700 0.009 0.000 1.216 115 E HN 0.784 nan 8.360 nan 0.000 0.419 116 I N -0.013 120.566 120.570 0.016 0.000 2.957 116 I HA 0.767 4.937 4.170 -0.000 0.000 0.310 116 I C -1.213 174.914 176.117 0.017 0.000 1.063 116 I CA -1.072 60.237 61.300 0.015 0.000 1.033 116 I CB 2.256 40.265 38.000 0.016 0.000 1.230 116 I HN 0.214 nan 8.210 nan 0.000 0.447 117 V N 3.573 123.497 119.914 0.016 0.000 2.509 117 V HA 0.541 4.661 4.120 -0.000 0.000 0.289 117 V C -0.425 175.680 176.094 0.018 0.000 1.026 117 V CA -0.512 61.799 62.300 0.018 0.000 0.872 117 V CB 1.268 33.101 31.823 0.017 0.000 1.017 117 V HN 0.685 nan 8.190 nan 0.000 0.436 118 R N 2.825 123.338 120.500 0.021 0.000 2.732 118 R HA 0.716 5.055 4.340 -0.000 0.000 0.278 118 R C -0.138 176.177 176.300 0.024 0.000 0.976 118 R CA -0.631 55.482 56.100 0.021 0.000 0.963 118 R CB 2.906 33.219 30.300 0.021 0.000 1.150 118 R HN 0.968 nan 8.270 nan 0.000 0.478 119 E N 0.392 120.606 120.200 0.023 0.000 2.390 119 E HA 0.329 4.679 4.350 -0.000 0.000 0.249 119 E C -0.576 176.039 176.600 0.026 0.000 0.981 119 E CA -0.906 55.509 56.400 0.025 0.000 0.860 119 E CB 0.907 30.620 29.700 0.022 0.000 1.278 119 E HN 0.305 nan 8.360 nan 0.000 0.416 120 N N 0.025 118.742 118.700 0.028 0.000 2.487 120 N HA 0.274 5.014 4.740 -0.000 0.000 0.292 120 N C -1.126 174.396 175.510 0.020 0.000 1.108 120 N CA -0.273 52.793 53.050 0.027 0.000 0.956 120 N CB 1.002 39.509 38.487 0.033 0.000 1.176 120 N HN 0.482 nan 8.380 nan 0.000 0.484 121 K N 0.000 120.410 120.400 0.016 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.294 56.287 0.012 0.000 0.838 121 K CB 0.000 32.507 32.500 0.011 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543