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 2jkf_1_A DATA FIRST_RESID 5 DATA SEQUENCE YSWDSYLNDR LLATNQVSGA GLASEEDGVV YACVAQGEES DPNFDKWSLF DATA SEQUENCE YKEDYDIEVE DENGTKTTKT INEGQTILVV FNEGYAPDGV WLGGTKYQFI DATA SEQUENCE NIERDLEFEG YNFDVATCAK LKGGLHLVKV PGGNILVVLY DEEKEQDRGN DATA SEQUENCE SKIAALTFAK ELAESSQLQH 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.751 175.900 -0.248 0.000 1.272 5 Y CA 0.000 57.825 58.100 -0.459 0.000 1.940 5 Y CB 0.000 37.835 38.460 -1.042 0.000 1.050 6 S N 0.269 115.980 115.700 0.019 0.000 2.411 6 S HA 0.137 4.519 4.470 -0.148 0.000 0.304 6 S C -0.179 174.480 174.600 0.098 0.000 1.098 6 S CA -0.492 57.769 58.200 0.101 0.000 1.068 6 S CB -0.139 63.115 63.200 0.090 0.000 1.032 6 S HN 0.640 nan 8.310 nan 0.000 0.511 7 W N 3.046 124.449 121.300 0.172 0.000 2.595 7 W HA 0.030 4.623 4.660 -0.112 0.000 0.257 7 W C 1.480 178.061 176.519 0.104 0.000 1.267 7 W CA 0.122 57.547 57.345 0.134 0.000 1.300 7 W CB -0.009 29.485 29.460 0.056 0.000 1.120 7 W HN 0.614 nan 8.180 nan 0.000 0.618 8 D N -0.148 120.409 120.400 0.261 0.000 2.092 8 D HA -0.192 4.359 4.640 -0.148 0.000 0.193 8 D C 2.211 178.581 176.300 0.117 0.000 0.994 8 D CA 2.141 56.220 54.000 0.133 0.000 0.828 8 D CB -0.818 40.043 40.800 0.101 0.000 0.963 8 D HN -0.038 nan 8.370 nan 0.000 0.450 9 S N -0.039 115.741 115.700 0.135 0.000 2.369 9 S HA -0.261 4.121 4.470 -0.148 0.000 0.225 9 S C 1.950 176.651 174.600 0.169 0.000 1.043 9 S CA 1.248 59.523 58.200 0.126 0.000 1.074 9 S CB -0.813 62.462 63.200 0.125 0.000 0.962 9 S HN 0.301 nan 8.310 nan 0.000 0.433 10 Y N 2.265 122.622 120.300 0.093 0.000 2.128 10 Y HA -0.076 4.382 4.550 -0.153 0.000 0.284 10 Y C 2.114 178.099 175.900 0.142 0.000 1.154 10 Y CA 1.026 59.218 58.100 0.154 0.000 1.149 10 Y CB -0.666 37.912 38.460 0.196 0.000 0.976 10 Y HN 0.139 nan 8.280 nan 0.000 0.505 11 L N -0.187 121.094 121.223 0.095 0.000 2.083 11 L HA -0.269 3.982 4.340 -0.148 0.000 0.209 11 L C 2.466 179.193 176.870 -0.238 0.000 1.083 11 L CA 1.515 56.224 54.840 -0.219 0.000 0.752 11 L CB -0.657 41.295 42.059 -0.177 0.000 0.899 11 L HN 0.297 nan 8.230 nan 0.000 0.433 12 N N -0.041 118.596 118.700 -0.105 0.000 2.106 12 N HA -0.174 4.477 4.740 -0.148 0.000 0.188 12 N C 1.419 176.878 175.510 -0.086 0.000 1.029 12 N CA 1.543 54.543 53.050 -0.084 0.000 0.848 12 N CB -0.001 38.470 38.487 -0.028 0.000 1.007 12 N HN 0.288 nan 8.380 nan 0.000 0.423 13 D N 0.391 120.752 120.400 -0.065 0.000 2.117 13 D HA -0.065 4.486 4.640 -0.148 0.000 0.198 13 D C 1.900 178.143 176.300 -0.096 0.000 0.982 13 D CA 0.868 54.837 54.000 -0.051 0.000 0.828 13 D CB 0.028 40.829 40.800 0.002 0.000 0.967 13 D HN 0.209 nan 8.370 nan 0.000 0.464 14 R N -0.373 120.013 120.500 -0.189 0.000 2.210 14 R HA 0.124 4.376 4.340 -0.148 0.000 0.203 14 R C 1.649 177.856 176.300 -0.156 0.000 1.010 14 R CA 0.224 56.227 56.100 -0.161 0.000 1.008 14 R CB -0.131 30.049 30.300 -0.201 0.000 0.923 14 R HN 0.208 nan 8.270 nan 0.000 0.469 15 L N -1.167 119.884 121.223 -0.287 0.000 2.678 15 L HA 0.246 4.497 4.340 -0.148 0.000 0.211 15 L C 1.589 178.348 176.870 -0.185 0.000 1.043 15 L CA 0.686 55.345 54.840 -0.303 0.000 0.881 15 L CB -0.446 41.245 42.059 -0.614 0.000 1.361 15 L HN -0.058 nan 8.230 nan 0.000 0.484 16 L N 0.393 121.513 121.223 -0.170 0.000 2.240 16 L HA 0.152 4.404 4.340 -0.148 0.000 0.211 16 L C 2.371 179.199 176.870 -0.070 0.000 1.106 16 L CA 1.559 56.337 54.840 -0.104 0.000 0.793 16 L CB -0.619 41.386 42.059 -0.090 0.000 0.927 16 L HN 0.285 nan 8.230 nan 0.000 0.446 17 A N -1.296 121.482 122.820 -0.070 0.000 2.125 17 A HA -0.183 4.049 4.320 -0.148 0.000 0.219 17 A C 2.288 179.851 177.584 -0.035 0.000 1.156 17 A CA 1.707 53.718 52.037 -0.044 0.000 0.671 17 A CB -1.039 17.939 19.000 -0.036 0.000 0.794 17 A HN 0.551 nan 8.150 nan 0.000 0.459 18 T N -3.003 111.525 114.554 -0.042 0.000 2.962 18 T HA -0.111 4.150 4.350 -0.148 0.000 0.270 18 T C 0.831 175.516 174.700 -0.023 0.000 1.088 18 T CA 1.099 63.181 62.100 -0.030 0.000 1.127 18 T CB -0.823 68.024 68.868 -0.035 0.000 0.883 18 T HN 0.685 nan 8.240 nan 0.000 0.493 19 N N 0.232 118.916 118.700 -0.027 0.000 2.828 19 N HA -0.177 4.475 4.740 -0.148 0.000 0.248 19 N C 0.515 176.017 175.510 -0.013 0.000 1.044 19 N CA 0.822 53.860 53.050 -0.020 0.000 0.851 19 N CB -0.796 37.681 38.487 -0.016 0.000 1.136 19 N HN 0.377 nan 8.380 nan 0.000 0.572 20 Q N -0.181 119.610 119.800 -0.015 0.000 2.319 20 Q HA 0.217 4.468 4.340 -0.148 0.000 0.209 20 Q C 0.570 176.582 176.000 0.021 0.000 0.884 20 Q CA 0.625 56.425 55.803 -0.005 0.000 0.938 20 Q CB 0.972 29.698 28.738 -0.020 0.000 1.098 20 Q HN 0.474 nan 8.270 nan 0.000 0.517 21 V N -2.016 117.906 119.914 0.015 0.000 2.914 21 V HA 0.579 4.610 4.120 -0.148 0.000 0.314 21 V C 0.764 176.873 176.094 0.024 0.000 1.084 21 V CA -0.271 62.056 62.300 0.046 0.000 0.963 21 V CB 2.028 33.868 31.823 0.029 0.000 1.025 21 V HN 0.043 nan 8.190 nan 0.000 0.432 22 S N 1.123 116.845 115.700 0.037 0.000 2.524 22 S HA 0.620 5.002 4.470 -0.148 0.000 0.216 22 S C 0.794 175.411 174.600 0.029 0.000 0.987 22 S CA 0.350 58.551 58.200 0.002 0.000 0.909 22 S CB 0.028 63.213 63.200 -0.025 0.000 0.781 22 S HN 2.038 nan 8.310 nan 0.000 0.521 23 G N -0.394 108.452 108.800 0.076 0.000 2.579 23 G HA2 0.643 4.515 3.960 -0.148 0.000 0.292 23 G HA3 0.643 4.515 3.960 -0.148 0.000 0.292 23 G C -1.819 173.213 174.900 0.220 0.000 1.484 23 G CA -0.229 44.995 45.100 0.206 0.000 0.813 23 G HN 0.850 nan 8.290 nan 0.000 0.515 24 A N -0.695 122.204 122.820 0.130 0.000 2.540 24 A HA 0.999 5.231 4.320 -0.148 0.000 0.297 24 A C -0.143 177.143 177.584 -0.497 0.000 1.056 24 A CA 0.147 52.119 52.037 -0.109 0.000 0.700 24 A CB 1.748 20.604 19.000 -0.241 0.000 1.280 24 A HN 2.258 nan 8.150 nan 0.000 0.398 25 G N 0.026 108.524 108.800 -0.502 0.000 2.690 25 G HA2 0.623 4.494 3.960 -0.148 0.000 0.291 25 G HA3 0.623 4.494 3.960 -0.148 0.000 0.291 25 G C -1.618 172.992 174.900 -0.483 0.000 1.403 25 G CA -0.662 44.010 45.100 -0.714 0.000 0.864 25 G HN 0.740 nan 8.290 nan 0.000 0.480 26 L N 0.832 121.671 121.223 -0.640 0.000 2.313 26 L HA 0.721 4.973 4.340 -0.148 0.000 0.283 26 L C 0.459 176.898 176.870 -0.718 0.000 1.013 26 L CA -0.794 53.629 54.840 -0.696 0.000 0.816 26 L CB 1.877 43.338 42.059 -0.997 0.000 1.236 26 L HN 0.692 nan 8.230 nan 0.000 0.419 27 A N 2.219 124.856 122.820 -0.304 0.000 2.337 27 A HA 0.656 4.887 4.320 -0.148 0.000 0.331 27 A C -0.276 177.380 177.584 0.120 0.000 1.137 27 A CA -0.454 51.555 52.037 -0.048 0.000 0.807 27 A CB 1.745 20.754 19.000 0.015 0.000 1.250 27 A HN 0.558 nan 8.150 nan 0.000 0.468 28 S N -0.445 115.399 115.700 0.240 0.000 2.565 28 S HA 0.108 4.489 4.470 -0.148 0.000 0.276 28 S C 0.976 175.598 174.600 0.037 0.000 1.326 28 S CA 0.002 58.276 58.200 0.123 0.000 1.045 28 S CB 0.715 63.955 63.200 0.066 0.000 0.918 28 S HN 0.780 nan 8.310 nan 0.000 0.505 29 E N 2.107 122.299 120.200 -0.013 0.000 2.418 29 E HA -0.097 4.165 4.350 -0.148 0.000 0.197 29 E C 0.934 177.518 176.600 -0.027 0.000 1.026 29 E CA 0.759 57.126 56.400 -0.055 0.000 0.862 29 E CB 0.157 29.805 29.700 -0.086 0.000 0.799 29 E HN 0.673 nan 8.360 nan 0.000 0.518 30 E N 0.594 120.789 120.200 -0.008 0.000 2.158 30 E HA -0.116 4.145 4.350 -0.148 0.000 0.191 30 E C 0.867 177.474 176.600 0.012 0.000 0.982 30 E CA 1.538 57.936 56.400 -0.003 0.000 0.823 30 E CB 0.285 29.981 29.700 -0.006 0.000 0.766 30 E HN 0.456 nan 8.360 nan 0.000 0.468 31 D N -3.487 116.930 120.400 0.029 0.000 2.453 31 D HA 0.155 4.706 4.640 -0.148 0.000 0.256 31 D C 1.117 177.459 176.300 0.070 0.000 1.152 31 D CA 0.567 54.595 54.000 0.046 0.000 0.818 31 D CB -0.015 40.816 40.800 0.052 0.000 1.259 31 D HN 0.102 nan 8.370 nan 0.000 0.531 32 G N 0.271 109.116 108.800 0.074 0.000 2.143 32 G HA2 -0.214 3.657 3.960 -0.148 0.000 0.248 32 G HA3 -0.214 3.657 3.960 -0.148 0.000 0.248 32 G C -0.034 174.945 174.900 0.132 0.000 0.991 32 G CA 0.287 45.440 45.100 0.088 0.000 0.689 32 G HN 0.445 nan 8.290 nan 0.000 0.522 33 V N 1.264 121.273 119.914 0.158 0.000 2.406 33 V HA 0.430 4.461 4.120 -0.148 0.000 0.272 33 V C 1.139 177.372 176.094 0.230 0.000 1.043 33 V CA -0.718 61.715 62.300 0.222 0.000 0.915 33 V CB 1.706 33.660 31.823 0.218 0.000 0.988 33 V HN 0.247 nan 8.190 nan 0.000 0.466 34 V N 7.050 127.113 119.914 0.249 0.000 2.540 34 V HA -0.016 4.016 4.120 -0.148 0.000 0.297 34 V C 0.699 176.943 176.094 0.250 0.000 1.024 34 V CA 0.505 62.887 62.300 0.137 0.000 1.105 34 V CB -0.110 31.808 31.823 0.158 0.000 0.938 34 V HN 0.988 nan 8.190 nan 0.000 0.482 35 Y N 3.042 123.426 120.300 0.140 0.000 2.426 35 Y HA 0.811 5.262 4.550 -0.165 0.000 0.249 35 Y C 0.417 176.490 175.900 0.290 0.000 1.103 35 Y CA -0.114 58.099 58.100 0.189 0.000 1.256 35 Y CB 0.247 38.736 38.460 0.048 0.000 1.208 35 Y HN 0.527 nan 8.280 nan 0.000 0.519 36 A N 0.714 123.364 122.820 -0.283 0.000 2.520 36 A HA 0.808 5.040 4.320 -0.148 0.000 0.298 36 A C -0.964 176.288 177.584 -0.554 0.000 1.051 36 A CA -0.326 51.604 52.037 -0.178 0.000 0.690 36 A CB 0.829 19.778 19.000 -0.085 0.000 1.281 36 A HN 0.862 nan 8.150 nan 0.000 0.402 37 C N 0.100 119.028 119.300 -0.620 0.000 3.307 37 C HA 0.903 5.275 4.460 -0.148 0.000 0.333 37 C C -0.908 173.733 174.990 -0.582 0.000 1.291 37 C CA -0.140 58.337 59.018 -0.900 0.000 1.273 37 C CB 0.768 27.526 27.740 -1.637 0.000 1.580 37 C HN 2.179 nan 8.230 nan 0.000 0.481 38 V N -0.855 118.779 119.914 -0.466 0.000 3.007 38 V HA 1.036 5.067 4.120 -0.148 0.000 0.311 38 V C -0.192 175.872 176.094 -0.050 0.000 1.120 38 V CA 0.005 62.182 62.300 -0.205 0.000 0.980 38 V CB 1.226 32.968 31.823 -0.134 0.000 1.033 38 V HN 2.414 nan 8.190 nan 0.000 0.429 39 A N 2.923 125.774 122.820 0.051 0.000 2.414 39 A HA 0.663 4.895 4.320 -0.148 0.000 0.306 39 A C 0.499 178.117 177.584 0.056 0.000 1.054 39 A CA -0.147 51.975 52.037 0.143 0.000 0.724 39 A CB 1.976 21.172 19.000 0.327 0.000 1.267 39 A HN 1.255 nan 8.150 nan 0.000 0.418 40 Q N 2.027 121.825 119.800 -0.002 0.000 2.364 40 Q HA 0.035 4.286 4.340 -0.148 0.000 0.207 40 Q C 0.912 176.859 176.000 -0.088 0.000 0.970 40 Q CA 0.731 56.507 55.803 -0.044 0.000 0.888 40 Q CB -0.482 28.224 28.738 -0.054 0.000 0.951 40 Q HN 1.072 nan 8.270 nan 0.000 0.469 41 G N 1.073 109.764 108.800 -0.182 0.000 2.281 41 G HA2 -0.029 3.843 3.960 -0.148 0.000 0.236 41 G HA3 -0.029 3.843 3.960 -0.148 0.000 0.236 41 G C 0.068 174.951 174.900 -0.027 0.000 1.053 41 G CA 0.698 45.662 45.100 -0.227 0.000 0.874 41 G HN 0.589 nan 8.290 nan 0.000 0.450 42 E N -0.043 120.144 120.200 -0.023 0.000 1.532 42 E HA -0.144 4.117 4.350 -0.148 0.000 0.234 42 E C 1.551 178.151 176.600 -0.001 0.000 1.061 42 E CA 0.892 57.296 56.400 0.007 0.000 1.424 42 E CB -1.103 28.594 29.700 -0.004 0.000 4.305 42 E HN 0.518 nan 8.360 nan 0.000 0.816 43 E N 0.474 120.659 120.200 -0.025 0.000 2.150 43 E HA -0.059 4.203 4.350 -0.148 0.000 0.193 43 E C 1.317 177.909 176.600 -0.014 0.000 0.985 43 E CA 1.827 58.215 56.400 -0.021 0.000 0.814 43 E CB -0.004 29.677 29.700 -0.032 0.000 0.752 43 E HN 0.160 nan 8.360 nan 0.000 0.466 44 S N -0.717 114.967 115.700 -0.027 0.000 2.666 44 S HA 0.159 4.540 4.470 -0.148 0.000 0.239 44 S C -0.693 173.869 174.600 -0.064 0.000 1.031 44 S CA -0.018 58.137 58.200 -0.075 0.000 1.015 44 S CB 0.436 63.543 63.200 -0.154 0.000 0.981 44 S HN 0.241 nan 8.310 nan 0.000 0.547 45 D N 1.467 121.866 120.400 -0.001 0.000 5.791 45 D HA -0.057 4.495 4.640 -0.148 0.000 0.232 45 D C -2.762 173.595 176.300 0.095 0.000 1.696 45 D CA 0.612 54.651 54.000 0.065 0.000 1.436 45 D CB 0.081 40.944 40.800 0.106 0.000 0.597 45 D HN 0.346 nan 8.370 nan 0.000 0.322 46 P HA 0.148 nan 4.420 nan 0.000 0.269 46 P C 0.631 178.000 177.300 0.114 0.000 1.231 46 P CA 0.111 63.268 63.100 0.095 0.000 0.865 46 P CB 0.536 32.272 31.700 0.061 0.000 1.243 47 N N -0.255 118.517 118.700 0.120 0.000 2.268 47 N HA 0.088 4.740 4.740 -0.148 0.000 0.204 47 N C -0.076 175.507 175.510 0.122 0.000 1.124 47 N CA -0.286 52.824 53.050 0.100 0.000 0.838 47 N CB -0.294 38.235 38.487 0.071 0.000 0.994 47 N HN 0.125 nan 8.380 nan 0.000 0.489 48 F N 2.133 122.104 119.950 0.034 0.000 2.572 48 F HA 0.004 4.441 4.527 -0.151 0.000 0.370 48 F C 0.581 176.417 175.800 0.059 0.000 1.103 48 F CA -0.373 57.650 58.000 0.037 0.000 1.286 48 F CB 0.552 39.566 39.000 0.024 0.000 1.105 48 F HN -0.119 nan 8.300 nan 0.000 0.583 49 D N 5.764 125.707 120.400 -0.761 0.000 2.443 49 D HA 0.112 4.663 4.640 -0.148 0.000 0.221 49 D C 0.818 176.798 176.300 -0.534 0.000 1.097 49 D CA -0.396 53.350 54.000 -0.423 0.000 0.865 49 D CB 0.831 41.488 40.800 -0.238 0.000 1.034 49 D HN 0.670 nan 8.370 nan 0.000 0.511 50 K N 2.104 122.406 120.400 -0.163 0.000 2.152 50 K HA -0.162 4.069 4.320 -0.148 0.000 0.206 50 K C 1.396 177.987 176.600 -0.014 0.000 1.048 50 K CA 0.816 57.091 56.287 -0.020 0.000 0.933 50 K CB -0.248 32.218 32.500 -0.057 0.000 0.721 50 K HN 0.385 nan 8.250 nan 0.000 0.447 51 W N 2.744 124.097 121.300 0.088 0.000 2.421 51 W HA -0.128 4.438 4.660 -0.158 0.000 0.270 51 W C 2.576 179.181 176.519 0.144 0.000 1.233 51 W CA 1.562 59.006 57.345 0.165 0.000 1.226 51 W CB -0.126 29.405 29.460 0.118 0.000 1.121 51 W HN 0.309 nan 8.180 nan 0.000 0.579 52 S N -0.129 115.666 115.700 0.157 0.000 2.442 52 S HA -0.145 4.236 4.470 -0.148 0.000 0.236 52 S C 1.582 176.202 174.600 0.032 0.000 1.007 52 S CA 0.976 59.203 58.200 0.045 0.000 0.965 52 S CB -0.697 62.431 63.200 -0.120 0.000 0.773 52 S HN 0.348 nan 8.310 nan 0.000 0.504 53 L N -1.525 119.703 121.223 0.008 0.000 2.446 53 L HA 0.311 4.562 4.340 -0.148 0.000 0.219 53 L C 1.349 178.010 176.870 -0.348 0.000 1.116 53 L CA 0.664 55.390 54.840 -0.190 0.000 0.844 53 L CB -0.120 41.736 42.059 -0.338 0.000 0.970 53 L HN 0.278 nan 8.230 nan 0.000 0.457 54 F N -2.537 117.484 119.950 0.118 0.000 2.834 54 F HA 0.211 4.640 4.527 -0.164 0.000 0.332 54 F C 0.123 176.125 175.800 0.336 0.000 1.056 54 F CA -0.504 57.580 58.000 0.139 0.000 1.178 54 F CB 0.637 39.612 39.000 -0.042 0.000 1.037 54 F HN -0.193 nan 8.300 nan 0.000 0.580 55 Y N 1.306 121.854 120.300 0.414 0.000 2.457 55 Y HA 0.595 5.050 4.550 -0.158 0.000 0.343 55 Y C -0.962 175.072 175.900 0.223 0.000 0.994 55 Y CA -1.691 56.624 58.100 0.357 0.000 1.031 55 Y CB 1.449 40.179 38.460 0.451 0.000 1.246 55 Y HN -0.107 nan 8.280 nan 0.000 0.449 56 K N 5.341 125.335 120.400 -0.676 0.000 2.589 56 K HA 0.239 4.470 4.320 -0.148 0.000 0.253 56 K C -1.203 175.032 176.600 -0.608 0.000 0.974 56 K CA -0.653 55.282 56.287 -0.587 0.000 0.835 56 K CB 1.246 33.592 32.500 -0.256 0.000 1.272 56 K HN 0.852 nan 8.250 nan 0.000 0.444 57 E N 2.665 122.551 120.200 -0.524 0.000 2.422 57 E HA -0.009 4.252 4.350 -0.148 0.000 0.260 57 E C -0.752 175.875 176.600 0.045 0.000 1.108 57 E CA -0.273 56.022 56.400 -0.175 0.000 0.943 57 E CB 0.380 30.075 29.700 -0.009 0.000 0.961 57 E HN 0.338 nan 8.360 nan 0.000 0.443 58 D N 1.441 121.861 120.400 0.034 0.000 2.648 58 D HA -0.026 4.525 4.640 -0.148 0.000 0.229 58 D C -0.965 175.381 176.300 0.077 0.000 1.119 58 D CA 1.114 55.110 54.000 -0.006 0.000 0.850 58 D CB -0.087 40.683 40.800 -0.050 0.000 1.169 58 D HN 0.419 nan 8.370 nan 0.000 0.489 59 Y N -1.075 119.138 120.300 -0.145 0.000 2.562 59 Y HA 0.559 5.018 4.550 -0.151 0.000 0.345 59 Y C -0.779 175.013 175.900 -0.181 0.000 1.045 59 Y CA -1.487 56.526 58.100 -0.146 0.000 1.028 59 Y CB 1.274 39.645 38.460 -0.148 0.000 1.297 59 Y HN -0.014 nan 8.280 nan 0.000 0.463 60 D N 2.777 123.136 120.400 -0.069 0.000 2.225 60 D HA 0.524 5.076 4.640 -0.148 0.000 0.249 60 D C -0.293 175.951 176.300 -0.094 0.000 1.052 60 D CA -0.136 53.785 54.000 -0.133 0.000 0.909 60 D CB 1.988 42.746 40.800 -0.069 0.000 1.186 60 D HN 0.774 nan 8.370 nan 0.000 0.431 61 I N -2.648 117.828 120.570 -0.156 0.000 2.785 61 I HA 0.524 4.605 4.170 -0.148 0.000 0.302 61 I C -0.425 175.666 176.117 -0.043 0.000 1.069 61 I CA -0.890 60.355 61.300 -0.091 0.000 1.045 61 I CB 2.619 40.501 38.000 -0.197 0.000 1.236 61 I HN -0.043 nan 8.210 nan 0.000 0.429 62 E N 3.334 123.539 120.200 0.008 0.000 2.175 62 E HA 0.540 4.802 4.350 -0.148 0.000 0.278 62 E C -1.493 175.130 176.600 0.038 0.000 0.969 62 E CA -0.568 55.841 56.400 0.015 0.000 0.796 62 E CB 2.334 32.045 29.700 0.018 0.000 1.104 62 E HN 0.558 nan 8.360 nan 0.000 0.395 63 V N 3.498 123.430 119.914 0.030 0.000 2.555 63 V HA 0.329 4.361 4.120 -0.148 0.000 0.302 63 V C -0.195 175.919 176.094 0.033 0.000 1.038 63 V CA -0.761 61.566 62.300 0.046 0.000 0.887 63 V CB 1.855 33.707 31.823 0.049 0.000 0.991 63 V HN 0.639 nan 8.190 nan 0.000 0.434 64 E N 2.876 123.098 120.200 0.036 0.000 2.182 64 E HA 0.392 4.653 4.350 -0.148 0.000 0.258 64 E C -0.922 175.693 176.600 0.025 0.000 0.879 64 E CA -0.667 55.748 56.400 0.026 0.000 0.754 64 E CB 1.273 30.987 29.700 0.023 0.000 1.162 64 E HN 0.922 nan 8.360 nan 0.000 0.419 65 D N 2.946 123.358 120.400 0.020 0.000 2.380 65 D HA -0.036 4.515 4.640 -0.148 0.000 0.254 65 D C 0.704 177.012 176.300 0.014 0.000 1.288 65 D CA -0.107 53.903 54.000 0.018 0.000 1.008 65 D CB 0.634 41.443 40.800 0.015 0.000 1.099 65 D HN 0.315 nan 8.370 nan 0.000 0.537 66 E N -0.763 119.444 120.200 0.011 0.000 2.418 66 E HA -0.074 4.187 4.350 -0.148 0.000 0.197 66 E C 0.907 177.511 176.600 0.007 0.000 1.026 66 E CA 0.335 56.740 56.400 0.009 0.000 0.862 66 E CB -0.251 29.453 29.700 0.007 0.000 0.799 66 E HN 0.402 nan 8.360 nan 0.000 0.518 67 N N -0.006 118.698 118.700 0.007 0.000 2.416 67 N HA -0.029 4.623 4.740 -0.148 0.000 0.177 67 N C 1.317 176.830 175.510 0.005 0.000 1.036 67 N CA 1.118 54.171 53.050 0.005 0.000 0.901 67 N CB 0.759 39.249 38.487 0.005 0.000 0.976 67 N HN 0.338 nan 8.380 nan 0.000 0.444 68 G N -0.576 108.229 108.800 0.007 0.000 2.184 68 G HA2 -0.226 3.645 3.960 -0.148 0.000 0.206 68 G HA3 -0.226 3.645 3.960 -0.148 0.000 0.206 68 G C 0.042 174.947 174.900 0.007 0.000 0.995 68 G CA 0.135 45.239 45.100 0.007 0.000 0.651 68 G HN 0.286 nan 8.290 nan 0.000 0.511 69 T N 1.750 116.308 114.554 0.007 0.000 2.870 69 T HA 0.468 4.730 4.350 -0.148 0.000 0.300 69 T C 0.278 174.983 174.700 0.009 0.000 0.989 69 T CA 0.413 62.517 62.100 0.007 0.000 1.139 69 T CB 1.029 69.900 68.868 0.006 0.000 0.920 69 T HN 0.351 nan 8.240 nan 0.000 0.537 70 K N 2.852 123.256 120.400 0.007 0.000 2.265 70 K HA 0.520 4.751 4.320 -0.148 0.000 0.267 70 K C 0.245 176.848 176.600 0.005 0.000 0.994 70 K CA -0.743 55.550 56.287 0.008 0.000 0.860 70 K CB 1.362 33.866 32.500 0.008 0.000 1.099 70 K HN 0.706 nan 8.250 nan 0.000 0.448 71 T N -1.373 113.184 114.554 0.005 0.000 2.930 71 T HA 0.471 4.732 4.350 -0.148 0.000 0.290 71 T C -0.137 174.558 174.700 -0.008 0.000 1.052 71 T CA -0.862 61.236 62.100 -0.002 0.000 1.017 71 T CB 1.649 70.515 68.868 -0.002 0.000 1.137 71 T HN 0.272 nan 8.240 nan 0.000 0.511 72 T N 2.131 116.674 114.554 -0.019 0.000 2.794 72 T HA 0.536 4.798 4.350 -0.148 0.000 0.280 72 T C -0.455 174.212 174.700 -0.054 0.000 0.987 72 T CA -0.872 61.207 62.100 -0.035 0.000 0.993 72 T CB 0.856 69.702 68.868 -0.036 0.000 0.939 72 T HN 0.565 nan 8.240 nan 0.000 0.449 73 K N 1.749 122.098 120.400 -0.085 0.000 2.270 73 K HA 0.526 4.757 4.320 -0.148 0.000 0.255 73 K C -0.501 175.979 176.600 -0.200 0.000 0.936 73 K CA -0.805 55.408 56.287 -0.123 0.000 0.809 73 K CB 1.739 34.169 32.500 -0.117 0.000 1.131 73 K HN 0.380 nan 8.250 nan 0.000 0.427 74 T N 3.441 117.877 114.554 -0.197 0.000 2.738 74 T HA 0.267 4.529 4.350 -0.148 0.000 0.298 74 T C 0.045 174.536 174.700 -0.348 0.000 0.962 74 T CA -0.533 61.416 62.100 -0.252 0.000 0.972 74 T CB 0.079 68.850 68.868 -0.162 0.000 0.928 74 T HN 0.241 nan 8.240 nan 0.000 0.474 75 I N 4.732 124.943 120.570 -0.597 0.000 2.337 75 I HA 0.212 4.293 4.170 -0.148 0.000 0.291 75 I C 0.616 176.405 176.117 -0.546 0.000 1.046 75 I CA -0.521 60.333 61.300 -0.743 0.000 1.324 75 I CB 0.384 37.541 38.000 -1.405 0.000 1.409 75 I HN 0.536 nan 8.210 nan 0.000 0.494 76 N N 6.642 125.168 118.700 -0.291 0.000 2.457 76 N HA 0.143 4.795 4.740 -0.148 0.000 0.250 76 N C 0.826 176.296 175.510 -0.067 0.000 0.982 76 N CA -0.183 52.780 53.050 -0.145 0.000 0.941 76 N CB 1.307 39.751 38.487 -0.073 0.000 1.120 76 N HN 0.473 nan 8.380 nan 0.000 0.505 77 E N 2.215 122.412 120.200 -0.004 0.000 2.110 77 E HA -0.119 4.143 4.350 -0.148 0.000 0.193 77 E C 1.583 178.255 176.600 0.120 0.000 0.988 77 E CA 1.193 57.658 56.400 0.107 0.000 0.804 77 E CB 0.056 29.872 29.700 0.195 0.000 0.745 77 E HN 0.770 nan 8.360 nan 0.000 0.458 78 G N 1.248 110.117 108.800 0.114 0.000 2.422 78 G HA2 -0.271 3.600 3.960 -0.148 0.000 0.218 78 G HA3 -0.271 3.600 3.960 -0.148 0.000 0.218 78 G C 1.551 176.498 174.900 0.079 0.000 1.146 78 G CA 0.388 45.557 45.100 0.115 0.000 0.769 78 G HN 0.090 nan 8.290 nan 0.000 0.547 79 Q N 0.412 120.243 119.800 0.050 0.000 2.170 79 Q HA -0.095 4.156 4.340 -0.148 0.000 0.203 79 Q C 2.894 178.910 176.000 0.026 0.000 0.976 79 Q CA 1.731 57.550 55.803 0.027 0.000 0.858 79 Q CB -0.808 27.931 28.738 0.002 0.000 0.907 79 Q HN 0.701 nan 8.270 nan 0.000 0.433 80 T N -2.332 112.252 114.554 0.049 0.000 2.995 80 T HA 0.043 4.304 4.350 -0.148 0.000 0.269 80 T C 1.915 176.629 174.700 0.023 0.000 1.091 80 T CA 0.431 62.566 62.100 0.058 0.000 1.128 80 T CB -0.107 68.857 68.868 0.161 0.000 0.891 80 T HN 0.140 nan 8.240 nan 0.000 0.492 81 I N 0.384 120.989 120.570 0.058 0.000 2.480 81 I HA 0.082 4.163 4.170 -0.148 0.000 0.251 81 I C 2.335 178.533 176.117 0.136 0.000 1.124 81 I CA 0.740 62.089 61.300 0.083 0.000 1.444 81 I CB -0.131 37.945 38.000 0.127 0.000 1.098 81 I HN 0.213 nan 8.210 nan 0.000 0.428 82 L N -0.178 121.104 121.223 0.098 0.000 2.201 82 L HA -0.147 4.104 4.340 -0.148 0.000 0.212 82 L C 2.551 179.446 176.870 0.040 0.000 1.105 82 L CA 0.663 55.563 54.840 0.101 0.000 0.775 82 L CB -0.460 41.627 42.059 0.046 0.000 0.913 82 L HN 0.148 nan 8.230 nan 0.000 0.440 83 V N -0.612 119.272 119.914 -0.050 0.000 2.548 83 V HA -0.174 3.857 4.120 -0.148 0.000 0.249 83 V C 2.329 178.250 176.094 -0.288 0.000 1.055 83 V CA 1.234 63.437 62.300 -0.163 0.000 1.065 83 V CB 0.390 32.113 31.823 -0.166 0.000 0.681 83 V HN 0.179 nan 8.190 nan 0.000 0.462 84 V N -0.346 119.376 119.914 -0.321 0.000 2.358 84 V HA -0.184 3.848 4.120 -0.148 0.000 0.246 84 V C 2.152 177.994 176.094 -0.421 0.000 1.047 84 V CA 2.476 64.429 62.300 -0.579 0.000 1.035 84 V CB -0.701 30.637 31.823 -0.807 0.000 0.658 84 V HN 0.567 nan 8.190 nan 0.000 0.452 85 F N 0.346 120.198 119.950 -0.163 0.000 2.187 85 F HA -0.009 4.521 4.527 0.005 0.000 0.295 85 F C 2.333 178.083 175.800 -0.084 0.000 1.091 85 F CA 1.116 59.068 58.000 -0.081 0.000 1.308 85 F CB -0.523 38.453 39.000 -0.041 0.000 1.030 85 F HN 0.166 nan 8.300 nan 0.000 0.487 86 N N -0.038 118.707 118.700 0.075 0.000 2.216 86 N HA -0.109 4.543 4.740 -0.148 0.000 0.183 86 N C 1.510 176.972 175.510 -0.080 0.000 1.017 86 N CA 1.309 54.358 53.050 -0.001 0.000 0.861 86 N CB -0.183 38.291 38.487 -0.022 0.000 0.986 86 N HN 0.307 nan 8.380 nan 0.000 0.428 87 E N -1.680 118.388 120.200 -0.219 0.000 2.391 87 E HA 0.216 4.477 4.350 -0.148 0.000 0.206 87 E C 0.961 177.368 176.600 -0.321 0.000 0.851 87 E CA 0.628 56.804 56.400 -0.372 0.000 1.059 87 E CB 0.435 29.613 29.700 -0.871 0.000 1.065 87 E HN 0.264 nan 8.360 nan 0.000 0.512 88 G N 1.466 110.085 108.800 -0.302 0.000 2.141 88 G HA2 -0.257 3.614 3.960 -0.148 0.000 0.231 88 G HA3 -0.257 3.614 3.960 -0.148 0.000 0.231 88 G C -0.065 174.884 174.900 0.081 0.000 0.984 88 G CA 0.707 45.764 45.100 -0.071 0.000 0.660 88 G HN 0.276 nan 8.290 nan 0.000 0.525 89 Y N -3.376 116.875 120.300 -0.081 0.000 2.689 89 Y HA 0.822 5.294 4.550 -0.131 0.000 0.333 89 Y C -0.257 175.524 175.900 -0.198 0.000 1.190 89 Y CA -1.845 56.238 58.100 -0.028 0.000 1.063 89 Y CB 0.960 39.470 38.460 0.083 0.000 1.294 89 Y HN 0.948 nan 8.280 nan 0.000 0.466 90 A N 1.721 124.638 122.820 0.161 0.000 2.483 90 A HA 0.604 4.836 4.320 -0.148 0.000 0.308 90 A C -2.488 175.216 177.584 0.200 0.000 1.291 90 A CA -1.619 50.450 52.037 0.054 0.000 0.774 90 A CB 0.315 19.300 19.000 -0.026 0.000 1.134 90 A HN 0.630 nan 8.150 nan 0.000 0.471 91 P HA -0.049 nan 4.420 nan 0.000 0.222 91 P C 0.182 177.571 177.300 0.149 0.000 1.147 91 P CA 1.239 64.454 63.100 0.192 0.000 0.790 91 P CB 0.381 32.190 31.700 0.182 0.000 0.780 92 D N -1.469 119.030 120.400 0.165 0.000 2.469 92 D HA 0.275 4.826 4.640 -0.148 0.000 0.215 92 D C 0.982 177.485 176.300 0.338 0.000 1.154 92 D CA 0.432 54.567 54.000 0.226 0.000 0.832 92 D CB 0.908 41.827 40.800 0.199 0.000 1.008 92 D HN 0.105 nan 8.370 nan 0.000 0.506 93 G N 0.679 109.609 108.800 0.216 0.000 2.795 93 G HA2 -0.210 3.661 3.960 -0.148 0.000 0.664 93 G HA3 -0.210 3.661 3.960 -0.148 0.000 0.664 93 G C -0.478 174.514 174.900 0.154 0.000 1.381 93 G CA -0.750 44.429 45.100 0.131 0.000 0.853 93 G HN 0.086 nan 8.290 nan 0.000 0.545 94 V N 0.405 120.352 119.914 0.054 0.000 2.407 94 V HA 0.658 4.689 4.120 -0.148 0.000 0.278 94 V C -0.286 175.853 176.094 0.075 0.000 1.037 94 V CA -0.087 62.265 62.300 0.086 0.000 0.900 94 V CB 1.277 33.104 31.823 0.006 0.000 0.983 94 V HN 0.626 nan 8.190 nan 0.000 0.459 95 W N 5.405 126.772 121.300 0.113 0.000 2.587 95 W HA 0.763 5.326 4.660 -0.161 0.000 0.324 95 W C -0.725 175.888 176.519 0.157 0.000 1.040 95 W CA -0.562 56.889 57.345 0.177 0.000 1.222 95 W CB 1.740 31.289 29.460 0.148 0.000 1.381 95 W HN 0.384 nan 8.180 nan 0.000 0.483 96 L N 2.711 124.175 121.223 0.402 0.000 2.505 96 L HA 0.702 4.954 4.340 -0.148 0.000 0.266 96 L C 0.593 177.603 176.870 0.232 0.000 0.954 96 L CA 0.215 55.209 54.840 0.256 0.000 0.852 96 L CB 1.884 43.974 42.059 0.052 0.000 1.282 96 L HN 0.751 nan 8.230 nan 0.000 0.403 97 G N 2.956 111.864 108.800 0.179 0.000 2.187 97 G HA2 0.001 3.872 3.960 -0.148 0.000 0.261 97 G HA3 0.001 3.872 3.960 -0.148 0.000 0.261 97 G C 1.060 175.999 174.900 0.064 0.000 1.000 97 G CA 0.917 46.076 45.100 0.099 0.000 0.718 97 G HN 2.170 nan 8.290 nan 0.000 0.519 98 G N -2.957 105.937 108.800 0.157 0.000 2.194 98 G HA2 -0.032 3.839 3.960 -0.148 0.000 0.236 98 G HA3 -0.032 3.839 3.960 -0.148 0.000 0.236 98 G C 0.291 175.358 174.900 0.278 0.000 0.987 98 G CA 0.672 45.820 45.100 0.079 0.000 0.635 98 G HN 1.591 nan 8.290 nan 0.000 0.520 99 T N 1.144 115.817 114.554 0.199 0.000 2.829 99 T HA 0.527 4.789 4.350 -0.148 0.000 0.282 99 T C 0.060 174.622 174.700 -0.230 0.000 0.990 99 T CA -0.283 61.785 62.100 -0.052 0.000 1.028 99 T CB 2.020 70.761 68.868 -0.212 0.000 0.951 99 T HN 0.333 nan 8.240 nan 0.000 0.460 100 K N 2.918 122.891 120.400 -0.711 0.000 2.276 100 K HA 0.320 4.551 4.320 -0.148 0.000 0.285 100 K C -1.232 174.975 176.600 -0.656 0.000 1.062 100 K CA -0.391 55.235 56.287 -1.103 0.000 0.918 100 K CB 0.425 32.103 32.500 -1.371 0.000 1.055 100 K HN 0.594 nan 8.250 nan 0.000 0.477 101 Y N 1.577 121.605 120.300 -0.454 0.000 2.446 101 Y HA 0.172 4.647 4.550 -0.126 0.000 0.338 101 Y C 0.336 176.117 175.900 -0.197 0.000 1.055 101 Y CA -0.927 57.014 58.100 -0.265 0.000 1.101 101 Y CB 1.612 39.962 38.460 -0.183 0.000 1.221 101 Y HN 0.464 nan 8.280 nan 0.000 0.460 102 Q N 2.953 122.770 119.800 0.029 0.000 2.294 102 Q HA 0.169 4.420 4.340 -0.148 0.000 0.257 102 Q C -1.182 174.896 176.000 0.130 0.000 0.955 102 Q CA -0.744 55.088 55.803 0.049 0.000 0.936 102 Q CB 0.580 29.317 28.738 -0.002 0.000 1.188 102 Q HN 0.666 nan 8.270 nan 0.000 0.420 103 F N 6.545 126.491 119.950 -0.006 0.000 2.533 103 F HA 0.015 4.464 4.527 -0.130 0.000 0.378 103 F C 0.220 176.018 175.800 -0.003 0.000 1.070 103 F CA -0.003 57.990 58.000 -0.011 0.000 1.172 103 F CB 0.378 39.376 39.000 -0.004 0.000 1.085 103 F HN 0.623 nan 8.300 nan 0.000 0.552 104 I N 3.804 124.179 120.570 -0.324 0.000 3.172 104 I HA 0.108 4.189 4.170 -0.148 0.000 0.278 104 I C 0.204 175.983 176.117 -0.565 0.000 1.174 104 I CA 0.477 61.566 61.300 -0.351 0.000 1.445 104 I CB -0.764 37.157 38.000 -0.131 0.000 1.175 104 I HN 0.534 nan 8.210 nan 0.000 0.447 105 N N -0.187 118.122 118.700 -0.651 0.000 2.815 105 N HA 0.392 5.043 4.740 -0.148 0.000 0.253 105 N C -1.705 173.732 175.510 -0.121 0.000 1.202 105 N CA -0.388 52.417 53.050 -0.408 0.000 0.925 105 N CB 2.440 40.833 38.487 -0.157 0.000 1.622 105 N HN 0.010 nan 8.380 nan 0.000 0.497 106 I N 0.771 121.343 120.570 0.003 0.000 2.498 106 I HA 0.477 4.558 4.170 -0.148 0.000 0.290 106 I C -1.015 175.149 176.117 0.078 0.000 1.032 106 I CA -0.349 61.023 61.300 0.121 0.000 1.073 106 I CB 1.397 39.519 38.000 0.203 0.000 1.251 106 I HN 0.448 nan 8.210 nan 0.000 0.426 107 E N 7.062 127.314 120.200 0.086 0.000 2.186 107 E HA 0.409 4.671 4.350 -0.148 0.000 0.255 107 E C -1.148 175.527 176.600 0.124 0.000 0.881 107 E CA -0.703 55.752 56.400 0.093 0.000 0.752 107 E CB 1.326 31.078 29.700 0.086 0.000 1.176 107 E HN 0.462 nan 8.360 nan 0.000 0.421 108 R N 2.302 122.871 120.500 0.115 0.000 2.357 108 R HA 0.159 4.410 4.340 -0.148 0.000 0.296 108 R C -0.450 175.918 176.300 0.113 0.000 1.052 108 R CA -0.691 55.487 56.100 0.129 0.000 0.988 108 R CB 0.482 30.850 30.300 0.113 0.000 1.025 108 R HN 0.489 nan 8.270 nan 0.000 0.469 109 D N 1.196 121.668 120.400 0.119 0.000 2.751 109 D HA -0.192 4.359 4.640 -0.148 0.000 0.233 109 D C -0.487 175.874 176.300 0.102 0.000 1.149 109 D CA 0.724 54.776 54.000 0.087 0.000 0.682 109 D CB -0.713 40.119 40.800 0.053 0.000 1.068 109 D HN 0.409 nan 8.370 nan 0.000 0.429 110 L N 0.493 121.808 121.223 0.153 0.000 2.540 110 L HA 0.039 4.290 4.340 -0.148 0.000 0.276 110 L C 0.471 177.468 176.870 0.213 0.000 1.212 110 L CA 0.363 55.309 54.840 0.177 0.000 0.893 110 L CB 0.420 42.601 42.059 0.204 0.000 1.138 110 L HN 0.008 nan 8.230 nan 0.000 0.491 111 E N 6.192 126.497 120.200 0.174 0.000 2.089 111 E HA 0.143 4.404 4.350 -0.148 0.000 0.284 111 E C -1.260 175.503 176.600 0.271 0.000 1.023 111 E CA -0.151 56.349 56.400 0.168 0.000 0.819 111 E CB 0.904 30.649 29.700 0.075 0.000 1.076 111 E HN 0.435 nan 8.360 nan 0.000 0.396 112 F N 3.189 123.275 119.950 0.226 0.000 2.366 112 F HA 0.149 4.591 4.527 -0.141 0.000 0.366 112 F C -0.104 175.848 175.800 0.253 0.000 1.096 112 F CA -0.671 57.478 58.000 0.247 0.000 1.060 112 F CB 0.466 39.658 39.000 0.319 0.000 1.282 112 F HN 0.436 nan 8.300 nan 0.000 0.450 113 E N 4.256 124.283 120.200 -0.289 0.000 2.197 113 E HA -0.251 4.010 4.350 -0.148 0.000 0.184 113 E C 1.070 177.670 176.600 -0.000 0.000 1.439 113 E CA 0.788 57.045 56.400 -0.238 0.000 0.688 113 E CB -1.421 27.993 29.700 -0.477 0.000 1.090 113 E HN 1.229 nan 8.360 nan 0.000 0.341 114 G N -0.892 107.869 108.800 -0.065 0.000 2.232 114 G HA2 -0.321 3.550 3.960 -0.148 0.000 0.226 114 G HA3 -0.321 3.550 3.960 -0.148 0.000 0.226 114 G C -0.224 174.367 174.900 -0.515 0.000 0.996 114 G CA 0.208 45.151 45.100 -0.261 0.000 0.626 114 G HN 0.328 nan 8.290 nan 0.000 0.509 115 Y N 0.610 120.904 120.300 -0.009 0.000 2.485 115 Y HA 0.686 5.148 4.550 -0.147 0.000 0.345 115 Y C 0.077 175.806 175.900 -0.285 0.000 0.998 115 Y CA -1.184 56.812 58.100 -0.173 0.000 1.059 115 Y CB 1.621 39.948 38.460 -0.222 0.000 1.234 115 Y HN 0.074 nan 8.280 nan 0.000 0.461 116 N N 1.613 120.133 118.700 -0.299 0.000 2.473 116 N HA 0.578 5.230 4.740 -0.148 0.000 0.291 116 N C -1.682 173.491 175.510 -0.563 0.000 1.083 116 N CA -0.430 52.463 53.050 -0.262 0.000 0.951 116 N CB 0.807 39.229 38.487 -0.108 0.000 1.164 116 N HN 0.336 nan 8.380 nan 0.000 0.480 117 F N -0.418 119.614 119.950 0.135 0.000 2.591 117 F HA 0.297 4.729 4.527 -0.159 0.000 0.309 117 F C -0.499 175.377 175.800 0.127 0.000 1.098 117 F CA -0.964 57.106 58.000 0.117 0.000 0.937 117 F CB 1.612 40.672 39.000 0.099 0.000 1.250 117 F HN 0.179 nan 8.300 nan 0.000 0.447 118 D N 2.222 122.836 120.400 0.357 0.000 2.313 118 D HA 0.431 4.982 4.640 -0.148 0.000 0.239 118 D C -0.939 175.608 176.300 0.411 0.000 1.142 118 D CA 0.168 54.378 54.000 0.351 0.000 0.847 118 D CB 1.893 42.940 40.800 0.411 0.000 1.082 118 D HN 0.326 nan 8.370 nan 0.000 0.480 119 V N 1.274 121.356 119.914 0.281 0.000 2.623 119 V HA 0.775 4.806 4.120 -0.148 0.000 0.304 119 V C -1.288 174.880 176.094 0.122 0.000 1.054 119 V CA -0.540 61.886 62.300 0.209 0.000 0.882 119 V CB 1.544 33.441 31.823 0.123 0.000 1.002 119 V HN 0.594 nan 8.190 nan 0.000 0.424 120 A N 4.282 127.151 122.820 0.082 0.000 2.355 120 A HA 0.933 5.164 4.320 -0.148 0.000 0.324 120 A C -0.191 177.477 177.584 0.141 0.000 1.117 120 A CA -0.574 51.495 52.037 0.053 0.000 0.785 120 A CB 2.039 20.933 19.000 -0.178 0.000 1.254 120 A HN 0.865 nan 8.150 nan 0.000 0.453 121 T N 0.895 115.538 114.554 0.150 0.000 2.848 121 T HA 0.554 4.815 4.350 -0.148 0.000 0.285 121 T C -0.905 173.839 174.700 0.075 0.000 0.995 121 T CA -0.144 62.023 62.100 0.112 0.000 0.970 121 T CB 0.694 69.662 68.868 0.165 0.000 0.976 121 T HN 0.792 nan 8.240 nan 0.000 0.441 122 C N 2.298 121.610 119.300 0.019 0.000 2.707 122 C HA 0.974 5.346 4.460 -0.148 0.000 0.313 122 C C 0.159 175.193 174.990 0.073 0.000 1.209 122 C CA -0.931 58.124 59.018 0.061 0.000 1.635 122 C CB 1.124 28.888 27.740 0.040 0.000 2.206 122 C HN 1.023 nan 8.230 nan 0.000 0.485 123 A N 2.042 124.924 122.820 0.103 0.000 2.365 123 A HA 0.876 5.107 4.320 -0.148 0.000 0.318 123 A C -0.490 177.074 177.584 -0.033 0.000 1.091 123 A CA -0.545 51.520 52.037 0.047 0.000 0.763 123 A CB 0.871 19.882 19.000 0.019 0.000 1.248 123 A HN 0.966 nan 8.150 nan 0.000 0.442 124 K N 0.903 121.197 120.400 -0.177 0.000 2.246 124 K HA 0.773 5.004 4.320 -0.148 0.000 0.239 124 K C -0.638 175.827 176.600 -0.225 0.000 1.089 124 K CA -0.909 55.172 56.287 -0.344 0.000 0.892 124 K CB 0.419 32.523 32.500 -0.660 0.000 1.334 124 K HN 0.416 nan 8.250 nan 0.000 0.507 125 L N 2.178 123.266 121.223 -0.225 0.000 2.477 125 L HA 0.089 4.341 4.340 -0.148 0.000 0.272 125 L C -0.503 176.283 176.870 -0.141 0.000 1.157 125 L CA 0.864 55.613 54.840 -0.151 0.000 0.889 125 L CB -0.860 41.117 42.059 -0.137 0.000 1.158 125 L HN 0.711 nan 8.230 nan 0.000 0.473 126 K N 3.280 123.626 120.400 -0.090 0.000 3.096 126 K HA -0.173 4.058 4.320 -0.148 0.000 0.266 126 K C 0.272 176.816 176.600 -0.093 0.000 1.043 126 K CA 0.618 56.869 56.287 -0.060 0.000 0.758 126 K CB -2.055 30.412 32.500 -0.056 0.000 1.260 126 K HN 1.120 nan 8.250 nan 0.000 0.481 127 G N -1.788 106.915 108.800 -0.161 0.000 2.321 127 G HA2 0.608 4.480 3.960 -0.148 0.000 0.296 127 G HA3 0.608 4.480 3.960 -0.148 0.000 0.296 127 G C -0.654 173.831 174.900 -0.693 0.000 1.287 127 G CA -0.134 44.711 45.100 -0.424 0.000 0.846 127 G HN 0.595 nan 8.290 nan 0.000 0.508 128 G N -1.776 106.293 108.800 -1.219 0.000 2.427 128 G HA2 0.785 4.656 3.960 -0.148 0.000 0.306 128 G HA3 0.785 4.656 3.960 -0.148 0.000 0.306 128 G C -1.883 172.669 174.900 -0.581 0.000 1.280 128 G CA 0.488 45.150 45.100 -0.730 0.000 0.837 128 G HN 2.068 nan 8.290 nan 0.000 0.482 129 L N -2.513 118.499 121.223 -0.352 0.000 2.469 129 L HA 0.843 5.094 4.340 -0.148 0.000 0.256 129 L C -1.153 175.503 176.870 -0.356 0.000 1.006 129 L CA -1.312 53.337 54.840 -0.318 0.000 0.832 129 L CB 1.853 43.641 42.059 -0.451 0.000 1.421 129 L HN 0.679 nan 8.230 nan 0.000 0.410 130 H N 1.706 120.813 119.070 0.063 0.000 2.572 130 H HA 0.757 5.220 4.556 -0.155 0.000 0.359 130 H C -1.214 174.138 175.328 0.041 0.000 1.134 130 H CA -0.548 55.532 56.048 0.053 0.000 1.187 130 H CB 2.525 32.312 29.762 0.042 0.000 1.597 130 H HN 0.562 nan 8.280 nan 0.000 0.524 131 L N 2.530 123.870 121.223 0.195 0.000 2.356 131 L HA 0.491 4.743 4.340 -0.148 0.000 0.277 131 L C -0.577 176.492 176.870 0.331 0.000 0.996 131 L CA -0.953 54.030 54.840 0.239 0.000 0.822 131 L CB 2.040 44.274 42.059 0.291 0.000 1.256 131 L HN 0.209 nan 8.230 nan 0.000 0.413 132 V N 2.363 122.420 119.914 0.238 0.000 2.525 132 V HA 0.324 4.356 4.120 -0.148 0.000 0.299 132 V C -0.140 176.000 176.094 0.077 0.000 1.034 132 V CA -1.009 61.395 62.300 0.174 0.000 0.863 132 V CB 1.842 33.654 31.823 -0.019 0.000 0.999 132 V HN 0.617 nan 8.190 nan 0.000 0.423 133 K N 3.395 123.825 120.400 0.051 0.000 2.383 133 K HA 0.512 4.743 4.320 -0.148 0.000 0.286 133 K C -0.201 176.438 176.600 0.064 0.000 1.051 133 K CA -0.044 56.185 56.287 -0.097 0.000 0.974 133 K CB 1.393 33.764 32.500 -0.214 0.000 0.968 133 K HN 0.689 nan 8.250 nan 0.000 0.475 134 V N 0.791 120.711 119.914 0.010 0.000 3.155 134 V HA 0.627 4.658 4.120 -0.148 0.000 0.313 134 V C -2.567 173.534 176.094 0.012 0.000 1.162 134 V CA -2.481 59.852 62.300 0.055 0.000 1.048 134 V CB 1.592 33.413 31.823 -0.003 0.000 1.092 134 V HN 0.587 nan 8.190 nan 0.000 0.447 135 P HA 0.405 nan 4.420 nan 0.000 0.274 135 P C 0.742 178.044 177.300 0.004 0.000 1.256 135 P CA 1.199 64.307 63.100 0.013 0.000 0.795 135 P CB 0.952 32.666 31.700 0.023 0.000 1.038 136 G N -1.018 107.790 108.800 0.013 0.000 2.176 136 G HA2 -0.062 3.810 3.960 -0.148 0.000 0.253 136 G HA3 -0.062 3.810 3.960 -0.148 0.000 0.253 136 G C 0.680 175.577 174.900 -0.005 0.000 0.979 136 G CA 0.366 45.477 45.100 0.019 0.000 0.641 136 G HN 1.108 nan 8.290 nan 0.000 0.530 137 G N -1.199 107.589 108.800 -0.021 0.000 2.289 137 G HA2 -0.189 3.683 3.960 -0.148 0.000 0.280 137 G HA3 -0.189 3.683 3.960 -0.148 0.000 0.280 137 G C -0.161 174.710 174.900 -0.048 0.000 1.089 137 G CA 0.665 45.741 45.100 -0.039 0.000 0.939 137 G HN 1.180 nan 8.290 nan 0.000 0.499 138 N N -1.048 117.615 118.700 -0.061 0.000 2.384 138 N HA 0.757 5.409 4.740 -0.148 0.000 0.301 138 N C -0.061 175.379 175.510 -0.118 0.000 1.133 138 N CA -0.818 52.190 53.050 -0.071 0.000 0.853 138 N CB 1.566 39.991 38.487 -0.103 0.000 1.241 138 N HN 0.219 nan 8.380 nan 0.000 0.502 139 I N 1.786 122.284 120.570 -0.120 0.000 2.404 139 I HA 0.293 4.374 4.170 -0.148 0.000 0.293 139 I C -0.967 175.092 176.117 -0.097 0.000 0.992 139 I CA -0.893 60.331 61.300 -0.127 0.000 1.149 139 I CB 1.488 39.413 38.000 -0.124 0.000 1.315 139 I HN 0.267 nan 8.210 nan 0.000 0.446 140 L N 8.460 129.650 121.223 -0.055 0.000 2.276 140 L HA 0.516 4.767 4.340 -0.148 0.000 0.286 140 L C -0.669 176.202 176.870 0.002 0.000 1.061 140 L CA -0.123 54.688 54.840 -0.049 0.000 0.807 140 L CB 1.299 43.361 42.059 0.004 0.000 1.177 140 L HN 0.334 nan 8.230 nan 0.000 0.429 141 V N 5.861 125.766 119.914 -0.015 0.000 2.384 141 V HA 0.553 4.584 4.120 -0.148 0.000 0.287 141 V C -0.295 175.855 176.094 0.093 0.000 1.020 141 V CA -0.675 61.666 62.300 0.068 0.000 0.850 141 V CB 1.429 33.341 31.823 0.148 0.000 0.987 141 V HN 0.541 nan 8.190 nan 0.000 0.436 142 V N 6.261 126.235 119.914 0.100 0.000 2.487 142 V HA 0.505 4.537 4.120 -0.148 0.000 0.298 142 V C -0.193 175.967 176.094 0.110 0.000 1.028 142 V CA -0.486 61.882 62.300 0.113 0.000 0.860 142 V CB 1.913 33.802 31.823 0.110 0.000 0.991 142 V HN 0.675 nan 8.190 nan 0.000 0.427 143 L N 5.452 126.730 121.223 0.093 0.000 2.334 143 L HA 0.674 4.925 4.340 -0.148 0.000 0.275 143 L C -0.749 176.186 176.870 0.107 0.000 1.036 143 L CA -0.755 54.089 54.840 0.008 0.000 0.807 143 L CB 1.362 43.373 42.059 -0.080 0.000 1.231 143 L HN 0.796 nan 8.230 nan 0.000 0.438 144 Y N -0.655 119.638 120.300 -0.011 0.000 2.524 144 Y HA 0.690 5.148 4.550 -0.153 0.000 0.347 144 Y C -1.354 174.536 175.900 -0.016 0.000 1.005 144 Y CA -1.329 56.768 58.100 -0.005 0.000 1.025 144 Y CB 1.775 40.248 38.460 0.021 0.000 1.275 144 Y HN 0.432 nan 8.280 nan 0.000 0.460 145 D N 2.437 122.904 120.400 0.111 0.000 2.476 145 D HA 0.211 4.762 4.640 -0.148 0.000 0.251 145 D C -0.172 176.172 176.300 0.073 0.000 1.291 145 D CA -0.362 53.643 54.000 0.008 0.000 0.939 145 D CB 1.593 42.371 40.800 -0.037 0.000 1.221 145 D HN 0.887 nan 8.370 nan 0.000 0.567 146 E N 1.641 121.889 120.200 0.080 0.000 2.338 146 E HA -0.105 4.156 4.350 -0.148 0.000 0.197 146 E C 0.738 177.356 176.600 0.029 0.000 1.007 146 E CA 0.714 57.163 56.400 0.083 0.000 0.849 146 E CB 0.454 30.205 29.700 0.086 0.000 0.774 146 E HN 0.593 nan 8.360 nan 0.000 0.506 147 E N 0.565 120.766 120.200 0.003 0.000 2.482 147 E HA -0.043 4.218 4.350 -0.148 0.000 0.196 147 E C 0.748 177.340 176.600 -0.013 0.000 1.047 147 E CA 0.445 56.837 56.400 -0.012 0.000 0.869 147 E CB 0.228 29.911 29.700 -0.029 0.000 0.836 147 E HN 0.052 nan 8.360 nan 0.000 0.520 148 K N 0.812 121.209 120.400 -0.005 0.000 2.699 148 K HA 0.108 4.340 4.320 -0.148 0.000 0.210 148 K C -0.479 176.121 176.600 0.001 0.000 1.076 148 K CA -0.009 56.272 56.287 -0.011 0.000 1.109 148 K CB 0.604 33.092 32.500 -0.021 0.000 0.862 148 K HN 0.043 nan 8.250 nan 0.000 0.470 149 E N 0.792 120.995 120.200 0.006 0.000 2.791 149 E HA -0.230 4.031 4.350 -0.148 0.000 0.271 149 E C -0.674 175.934 176.600 0.013 0.000 1.044 149 E CA 0.851 57.254 56.400 0.006 0.000 0.814 149 E CB -0.886 28.813 29.700 -0.002 0.000 1.400 149 E HN 0.503 nan 8.360 nan 0.000 0.423 150 Q N 0.316 120.137 119.800 0.035 0.000 2.297 150 Q HA 0.520 4.771 4.340 -0.148 0.000 0.269 150 Q C -0.430 175.601 176.000 0.052 0.000 1.051 150 Q CA -0.605 55.228 55.803 0.049 0.000 0.869 150 Q CB 1.534 30.333 28.738 0.101 0.000 1.346 150 Q HN 0.174 nan 8.270 nan 0.000 0.457 151 D N -1.686 118.690 120.400 -0.040 0.000 2.615 151 D HA 0.167 4.718 4.640 -0.148 0.000 0.267 151 D C -0.012 175.980 176.300 -0.513 0.000 1.236 151 D CA -0.887 53.018 54.000 -0.158 0.000 0.839 151 D CB 0.898 41.645 40.800 -0.089 0.000 1.380 151 D HN 0.431 nan 8.370 nan 0.000 0.433 152 R N 0.228 120.347 120.500 -0.636 0.000 2.081 152 R HA -0.026 4.225 4.340 -0.148 0.000 0.235 152 R C 1.907 178.035 176.300 -0.288 0.000 1.131 152 R CA 1.927 57.559 56.100 -0.780 0.000 0.960 152 R CB -0.862 29.239 30.300 -0.332 0.000 0.856 152 R HN 0.599 nan 8.270 nan 0.000 0.436 153 G N 0.830 109.516 108.800 -0.191 0.000 2.433 153 G HA2 -0.309 3.562 3.960 -0.148 0.000 0.216 153 G HA3 -0.309 3.562 3.960 -0.148 0.000 0.216 153 G C 1.370 176.184 174.900 -0.144 0.000 1.186 153 G CA 0.728 45.751 45.100 -0.129 0.000 0.779 153 G HN 0.318 nan 8.290 nan 0.000 0.543 154 N N 0.828 119.450 118.700 -0.130 0.000 2.188 154 N HA -0.111 4.540 4.740 -0.148 0.000 0.184 154 N C 2.612 178.052 175.510 -0.117 0.000 1.018 154 N CA 1.562 54.553 53.050 -0.099 0.000 0.858 154 N CB -0.201 38.247 38.487 -0.066 0.000 0.989 154 N HN 0.361 nan 8.380 nan 0.000 0.426 155 S N 0.004 115.625 115.700 -0.131 0.000 2.402 155 S HA -0.092 4.289 4.470 -0.148 0.000 0.229 155 S C 1.904 176.389 174.600 -0.192 0.000 1.021 155 S CA 0.846 59.009 58.200 -0.062 0.000 0.974 155 S CB -0.143 63.109 63.200 0.087 0.000 0.800 155 S HN 0.311 nan 8.310 nan 0.000 0.484 156 K N 0.728 120.862 120.400 -0.442 0.000 2.103 156 K HA 0.032 4.263 4.320 -0.148 0.000 0.204 156 K C 1.967 178.312 176.600 -0.425 0.000 1.052 156 K CA 1.081 56.913 56.287 -0.758 0.000 0.945 156 K CB -0.181 31.815 32.500 -0.840 0.000 0.722 156 K HN 0.294 nan 8.250 nan 0.000 0.443 157 I N 1.684 122.091 120.570 -0.272 0.000 2.226 157 I HA -0.197 3.884 4.170 -0.148 0.000 0.245 157 I C 2.508 178.489 176.117 -0.227 0.000 1.100 157 I CA 1.341 62.519 61.300 -0.205 0.000 1.374 157 I CB -1.330 36.643 38.000 -0.045 0.000 1.057 157 I HN 0.232 nan 8.210 nan 0.000 0.413 158 A N 0.877 123.600 122.820 -0.162 0.000 1.902 158 A HA -0.140 4.091 4.320 -0.148 0.000 0.217 158 A C 2.582 180.080 177.584 -0.143 0.000 1.181 158 A CA 2.007 53.975 52.037 -0.116 0.000 0.623 158 A CB -0.740 18.214 19.000 -0.077 0.000 0.818 158 A HN 0.415 nan 8.150 nan 0.000 0.443 159 A N -0.273 122.431 122.820 -0.194 0.000 1.877 159 A HA -0.038 4.193 4.320 -0.148 0.000 0.216 159 A C 2.166 179.566 177.584 -0.308 0.000 1.186 159 A CA 1.492 53.420 52.037 -0.180 0.000 0.620 159 A CB -0.623 18.277 19.000 -0.167 0.000 0.822 159 A HN 0.469 nan 8.150 nan 0.000 0.443 160 L N -0.734 120.169 121.223 -0.534 0.000 2.131 160 L HA -0.151 4.101 4.340 -0.148 0.000 0.210 160 L C 2.725 179.066 176.870 -0.882 0.000 1.092 160 L CA 1.671 55.949 54.840 -0.936 0.000 0.759 160 L CB -0.772 40.486 42.059 -1.336 0.000 0.903 160 L HN 0.355 nan 8.230 nan 0.000 0.435 161 T N -0.533 113.699 114.554 -0.537 0.000 2.777 161 T HA -0.178 4.083 4.350 -0.148 0.000 0.266 161 T C 1.591 176.274 174.700 -0.028 0.000 1.040 161 T CA 1.171 63.205 62.100 -0.109 0.000 1.141 161 T CB -0.273 68.617 68.868 0.036 0.000 0.868 161 T HN 0.182 nan 8.240 nan 0.000 0.444 162 F N 2.228 122.064 119.950 -0.190 0.000 2.113 162 F HA 0.063 4.494 4.527 -0.160 0.000 0.297 162 F C 2.454 178.174 175.800 -0.134 0.000 1.103 162 F CA 0.833 58.749 58.000 -0.139 0.000 1.248 162 F CB -0.746 38.166 39.000 -0.148 0.000 0.999 162 F HN 0.132 nan 8.300 nan 0.000 0.475 163 A N 0.300 122.970 122.820 -0.249 0.000 1.908 163 A HA -0.281 3.950 4.320 -0.148 0.000 0.218 163 A C 2.364 179.823 177.584 -0.207 0.000 1.181 163 A CA 2.021 53.833 52.037 -0.374 0.000 0.627 163 A CB -0.953 17.563 19.000 -0.807 0.000 0.818 163 A HN 0.449 nan 8.150 nan 0.000 0.445 164 K N -0.115 120.206 120.400 -0.131 0.000 2.103 164 K HA -0.210 4.021 4.320 -0.148 0.000 0.207 164 K C 1.842 178.363 176.600 -0.131 0.000 1.048 164 K CA 1.769 58.094 56.287 0.063 0.000 0.930 164 K CB -0.196 32.486 32.500 0.304 0.000 0.716 164 K HN 0.683 nan 8.250 nan 0.000 0.444 165 E N 0.609 120.727 120.200 -0.136 0.000 2.077 165 E HA -0.173 4.088 4.350 -0.148 0.000 0.193 165 E C 2.140 178.653 176.600 -0.145 0.000 0.989 165 E CA 1.160 57.487 56.400 -0.122 0.000 0.800 165 E CB -0.086 29.537 29.700 -0.128 0.000 0.746 165 E HN 0.293 nan 8.360 nan 0.000 0.452 166 L N 0.578 121.660 121.223 -0.235 0.000 2.056 166 L HA -0.128 4.123 4.340 -0.148 0.000 0.207 166 L C 2.554 179.367 176.870 -0.096 0.000 1.078 166 L CA 0.963 55.713 54.840 -0.150 0.000 0.749 166 L CB -0.415 41.529 42.059 -0.193 0.000 0.901 166 L HN 0.138 nan 8.230 nan 0.000 0.433 167 A N -0.527 122.210 122.820 -0.137 0.000 2.066 167 A HA -0.158 4.073 4.320 -0.148 0.000 0.218 167 A C 2.160 179.583 177.584 -0.269 0.000 1.157 167 A CA 1.229 53.150 52.037 -0.194 0.000 0.670 167 A CB -0.254 18.568 19.000 -0.297 0.000 0.804 167 A HN 0.422 nan 8.150 nan 0.000 0.453 168 E N -0.134 119.895 120.200 -0.286 0.000 2.086 168 E HA -0.095 4.166 4.350 -0.148 0.000 0.190 168 E C 2.212 178.796 176.600 -0.025 0.000 0.975 168 E CA 1.178 57.504 56.400 -0.123 0.000 0.813 168 E CB -0.007 29.651 29.700 -0.070 0.000 0.768 168 E HN 0.747 nan 8.360 nan 0.000 0.457 169 S N -0.135 115.547 115.700 -0.030 0.000 2.528 169 S HA -0.021 4.361 4.470 -0.148 0.000 0.219 169 S C 1.881 176.475 174.600 -0.011 0.000 0.985 169 S CA 0.619 58.814 58.200 -0.008 0.000 0.914 169 S CB 0.356 63.560 63.200 0.007 0.000 0.776 169 S HN 0.087 nan 8.310 nan 0.000 0.526 170 S N 0.898 116.592 115.700 -0.010 0.000 2.515 170 S HA 0.037 4.418 4.470 -0.148 0.000 0.231 170 S C 1.614 176.207 174.600 -0.012 0.000 0.987 170 S CA 0.520 58.722 58.200 0.002 0.000 0.936 170 S CB -0.338 62.867 63.200 0.009 0.000 0.766 170 S HN 0.691 nan 8.310 nan 0.000 0.528 171 Q N 0.149 119.939 119.800 -0.017 0.000 2.247 171 Q HA 0.360 4.612 4.340 -0.148 0.000 0.211 171 Q C -0.471 175.472 176.000 -0.095 0.000 0.861 171 Q CA -0.124 55.666 55.803 -0.021 0.000 0.949 171 Q CB 0.555 29.319 28.738 0.045 0.000 1.115 171 Q HN 0.548 nan 8.270 nan 0.000 0.507 172 L N 2.293 123.435 121.223 -0.135 0.000 2.283 172 L HA 0.209 4.461 4.340 -0.148 0.000 0.287 172 L C 0.591 177.278 176.870 -0.304 0.000 1.073 172 L CA 0.055 54.692 54.840 -0.339 0.000 0.822 172 L CB 0.227 42.159 42.059 -0.212 0.000 1.186 172 L HN 0.228 nan 8.230 nan 0.000 0.436 173 Q N 1.186 120.756 119.800 -0.383 0.000 2.093 173 Q HA 0.151 4.402 4.340 -0.148 0.000 0.217 173 Q C -0.146 175.820 176.000 -0.057 0.000 0.785 173 Q CA -0.553 55.162 55.803 -0.146 0.000 1.038 173 Q CB 0.486 29.180 28.738 -0.073 0.000 1.190 173 Q HN 0.793 nan 8.270 nan 0.000 0.468 174 H N 0.000 119.075 119.070 0.009 0.000 2.539 174 H HA 0.000 4.468 4.556 -0.146 0.000 0.296 174 H CA 0.000 56.050 56.048 0.004 0.000 1.023 174 H CB 0.000 29.765 29.762 0.004 0.000 1.292 174 H HN 0.000 nan 8.280 nan 0.000 0.496