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 3opq_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDPR EH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 V N 3.902 123.817 119.914 0.002 0.000 2.370 3 V HA 0.271 4.391 4.120 -0.000 0.000 0.257 3 V C 0.890 177.003 176.094 0.032 0.000 1.064 3 V CA 0.232 62.541 62.300 0.014 0.000 0.975 3 V CB 0.068 31.889 31.823 -0.004 0.000 1.067 3 V HN 0.973 nan 8.190 nan 0.000 0.485 4 Q N 2.961 122.795 119.800 0.057 0.000 2.280 4 Q HA 0.252 4.592 4.340 -0.000 0.000 0.228 4 Q C -0.166 175.878 176.000 0.074 0.000 0.857 4 Q CA 0.187 56.021 55.803 0.052 0.000 0.939 4 Q CB 1.764 30.527 28.738 0.043 0.000 1.114 4 Q HN 0.615 nan 8.270 nan 0.000 0.514 5 V N 0.505 120.489 119.914 0.116 0.000 2.540 5 V HA 0.586 4.706 4.120 -0.000 0.000 0.302 5 V C -0.023 176.185 176.094 0.190 0.000 1.035 5 V CA -0.912 61.470 62.300 0.136 0.000 0.873 5 V CB 1.711 33.605 31.823 0.120 0.000 0.992 5 V HN 0.163 nan 8.190 nan 0.000 0.428 6 G N 3.131 112.045 108.800 0.191 0.000 2.347 6 G HA2 0.565 4.525 3.960 -0.000 0.000 0.314 6 G HA3 0.565 4.525 3.960 -0.000 0.000 0.314 6 G C -0.884 174.146 174.900 0.218 0.000 1.126 6 G CA -0.341 44.924 45.100 0.275 0.000 0.929 6 G HN 0.541 nan 8.290 nan 0.000 0.441 7 V N 4.869 124.905 119.914 0.202 0.000 2.347 7 V HA 0.531 4.650 4.120 -0.000 0.000 0.280 7 V C 0.458 176.597 176.094 0.074 0.000 1.021 7 V CA -0.495 61.882 62.300 0.129 0.000 0.847 7 V CB 0.451 32.353 31.823 0.131 0.000 0.990 7 V HN 0.747 nan 8.190 nan 0.000 0.444 11 S N -0.688 115.017 115.700 0.008 0.000 2.588 11 S HA 0.513 4.983 4.470 -0.000 0.000 0.269 11 S C 0.237 174.858 174.600 0.036 0.000 1.157 11 S CA -0.464 57.744 58.200 0.014 0.000 0.824 11 S CB 1.951 65.164 63.200 0.021 0.000 1.126 11 S HN 0.039 nan 8.310 nan 0.000 0.464 12 K N 1.034 121.450 120.400 0.026 0.000 2.209 12 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 12 K C 2.080 178.744 176.600 0.107 0.000 1.048 12 K CA 1.571 57.886 56.287 0.047 0.000 0.940 12 K CB -0.357 32.147 32.500 0.006 0.000 0.729 12 K HN 0.775 nan 8.250 nan 0.000 0.451 13 S N 0.973 116.719 115.700 0.077 0.000 2.507 13 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 13 S C 1.106 175.762 174.600 0.093 0.000 0.988 13 S CA 1.012 59.260 58.200 0.080 0.000 0.944 13 S CB -0.053 63.176 63.200 0.049 0.000 0.762 13 S HN 0.167 nan 8.310 nan 0.000 0.526 14 D N 0.454 120.917 120.400 0.105 0.000 2.347 14 D HA -0.022 4.618 4.640 -0.000 0.000 0.215 14 D C 1.269 177.667 176.300 0.163 0.000 0.976 14 D CA 0.245 54.307 54.000 0.103 0.000 0.884 14 D CB -0.425 40.426 40.800 0.086 0.000 0.915 14 D HN 0.629 nan 8.370 nan 0.000 0.526 15 W N 2.268 123.565 121.300 -0.006 0.000 2.342 15 W HA -0.254 4.406 4.660 -0.000 0.000 0.297 15 W C 1.928 178.445 176.519 -0.003 0.000 1.213 15 W CA 1.610 58.953 57.345 -0.003 0.000 1.251 15 W CB 0.204 29.665 29.460 0.002 0.000 1.136 15 W HN 0.032 nan 8.180 nan 0.000 0.526 16 S N -0.013 115.657 115.700 -0.051 0.000 2.419 16 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 16 S C 0.978 175.453 174.600 -0.209 0.000 1.019 16 S CA 1.385 59.479 58.200 -0.176 0.000 0.982 16 S CB -0.889 62.278 63.200 -0.055 0.000 0.789 16 S HN 0.027 nan 8.310 nan 0.000 0.490 20 E N 1.080 121.053 120.200 -0.378 0.000 2.107 20 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 20 E C 1.760 178.241 176.600 -0.199 0.000 0.982 20 E CA 1.156 57.418 56.400 -0.231 0.000 0.809 20 E CB -0.403 29.194 29.700 -0.171 0.000 0.756 20 E HN 0.404 nan 8.360 nan 0.000 0.459 21 C N 0.727 119.902 119.300 -0.209 0.000 2.388 21 C HA -0.215 4.245 4.460 -0.000 0.000 0.277 21 C C 3.026 177.858 174.990 -0.264 0.000 1.210 21 C CA 1.225 60.119 59.018 -0.207 0.000 1.743 21 C CB -1.081 26.557 27.740 -0.169 0.000 2.047 21 C HN 0.507 nan 8.230 nan 0.000 0.458 22 C N 0.479 119.608 119.300 -0.285 0.000 2.425 22 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 22 C C 2.244 177.067 174.990 -0.279 0.000 1.280 22 C CA 1.190 59.952 59.018 -0.428 0.000 1.744 22 C CB -1.413 26.233 27.740 -0.158 0.000 1.989 22 C HN 0.630 nan 8.230 nan 0.000 0.491 23 D N 1.076 121.379 120.400 -0.161 0.000 2.123 23 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 23 D C 1.932 178.187 176.300 -0.075 0.000 0.992 23 D CA 1.215 55.168 54.000 -0.078 0.000 0.833 23 D CB -0.369 40.384 40.800 -0.078 0.000 0.954 23 D HN 0.470 nan 8.370 nan 0.000 0.455 24 I N 0.481 120.978 120.570 -0.121 0.000 2.252 24 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 24 I C 2.419 178.452 176.117 -0.140 0.000 1.102 24 I CA 0.514 61.742 61.300 -0.120 0.000 1.385 24 I CB -0.135 37.756 38.000 -0.182 0.000 1.064 24 I HN -0.008 nan 8.210 nan 0.000 0.414 25 L N 0.226 121.326 121.223 -0.205 0.000 2.012 25 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 25 L C 2.283 179.137 176.870 -0.027 0.000 1.073 25 L CA 1.406 56.135 54.840 -0.185 0.000 0.748 25 L CB -0.746 41.062 42.059 -0.418 0.000 0.891 25 L HN 0.290 nan 8.230 nan 0.000 0.431 26 D N 0.250 120.663 120.400 0.022 0.000 2.104 26 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 26 D C 1.859 178.202 176.300 0.070 0.000 0.994 26 D CA 1.586 55.663 54.000 0.128 0.000 0.830 26 D CB -0.357 40.528 40.800 0.141 0.000 0.959 26 D HN 0.472 nan 8.370 nan 0.000 0.452 27 N N 0.232 118.956 118.700 0.040 0.000 2.166 27 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 27 N C 1.683 177.222 175.510 0.049 0.000 1.019 27 N CA 0.406 53.487 53.050 0.052 0.000 0.856 27 N CB -0.043 38.488 38.487 0.074 0.000 0.993 27 N HN 0.140 nan 8.380 nan 0.000 0.426 28 L N 0.248 121.481 121.223 0.017 0.000 2.610 28 L HA 0.129 4.469 4.340 -0.000 0.000 0.232 28 L C 1.061 177.944 176.870 0.020 0.000 1.149 28 L CA -0.069 54.775 54.840 0.006 0.000 0.872 28 L CB -0.465 41.561 42.059 -0.055 0.000 0.992 28 L HN 0.250 nan 8.230 nan 0.000 0.447 29 G N 1.258 110.083 108.800 0.041 0.000 2.198 29 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 29 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 29 G C 0.119 175.053 174.900 0.056 0.000 1.025 29 G CA -0.025 45.104 45.100 0.049 0.000 0.769 29 G HN 0.360 nan 8.290 nan 0.000 0.507 30 I N 1.116 121.731 120.570 0.075 0.000 2.331 30 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 30 I C 1.272 177.501 176.117 0.187 0.000 0.998 30 I CA -0.392 60.963 61.300 0.091 0.000 1.267 30 I CB 1.513 39.546 38.000 0.054 0.000 1.386 30 I HN 0.140 nan 8.210 nan 0.000 0.476 31 G N 5.824 114.703 108.800 0.131 0.000 2.403 31 G HA2 0.380 4.340 3.960 -0.000 0.000 0.259 31 G HA3 0.380 4.340 3.960 -0.000 0.000 0.259 31 G C -1.051 173.966 174.900 0.195 0.000 1.244 31 G CA 0.060 45.225 45.100 0.109 0.000 0.849 31 G HN 0.664 nan 8.290 nan 0.000 0.532 32 Y N -1.041 119.278 120.300 0.032 0.000 2.670 32 Y HA 0.715 5.265 4.550 -0.000 0.000 0.334 32 Y C -0.603 175.330 175.900 0.055 0.000 1.185 32 Y CA -1.709 56.419 58.100 0.047 0.000 1.053 32 Y CB 1.108 39.599 38.460 0.052 0.000 1.298 32 Y HN 0.700 nan 8.280 nan 0.000 0.459 33 E N 0.954 121.237 120.200 0.139 0.000 2.288 33 E HA 0.709 5.059 4.350 -0.000 0.000 0.268 33 E C -1.332 175.423 176.600 0.257 0.000 0.885 33 E CA -1.127 55.316 56.400 0.072 0.000 0.767 33 E CB 2.453 32.199 29.700 0.078 0.000 1.220 33 E HN 0.999 nan 8.360 nan 0.000 0.427 34 C N 0.307 119.719 119.300 0.186 0.000 2.455 34 C HA 0.867 5.327 4.460 -0.000 0.000 0.320 34 C C -0.469 174.531 174.990 0.017 0.000 1.226 34 C CA -0.593 58.525 59.018 0.167 0.000 1.569 34 C CB 0.507 28.400 27.740 0.255 0.000 2.200 34 C HN 1.047 nan 8.230 nan 0.000 0.491 35 E N 1.566 121.751 120.200 -0.025 0.000 2.363 35 E HA 0.540 4.890 4.350 -0.000 0.000 0.281 35 E C -1.650 174.882 176.600 -0.113 0.000 0.953 35 E CA -0.525 55.824 56.400 -0.085 0.000 0.778 35 E CB 2.283 31.935 29.700 -0.080 0.000 1.220 35 E HN 0.692 nan 8.360 nan 0.000 0.431 36 V N 3.634 123.484 119.914 -0.106 0.000 2.432 36 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 36 V C -0.455 175.578 176.094 -0.102 0.000 1.046 36 V CA -0.288 61.959 62.300 -0.088 0.000 0.945 36 V CB 1.120 32.900 31.823 -0.071 0.000 0.992 36 V HN 0.452 nan 8.190 nan 0.000 0.471 37 V N 4.188 124.032 119.914 -0.117 0.000 2.532 37 V HA 0.354 4.474 4.120 -0.000 0.000 0.294 37 V C -0.122 175.921 176.094 -0.084 0.000 1.036 37 V CA -0.341 61.888 62.300 -0.118 0.000 0.876 37 V CB 1.982 33.673 31.823 -0.221 0.000 1.012 37 V HN 0.829 nan 8.190 nan 0.000 0.432 38 S N 3.508 119.174 115.700 -0.057 0.000 2.457 38 S HA 0.629 5.099 4.470 -0.000 0.000 0.289 38 S C 1.257 175.809 174.600 -0.080 0.000 1.163 38 S CA 0.192 58.356 58.200 -0.061 0.000 1.078 38 S CB 1.719 64.904 63.200 -0.024 0.000 0.987 38 S HN 1.031 nan 8.310 nan 0.000 0.482 39 A N 4.035 126.753 122.820 -0.169 0.000 1.972 39 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 39 A C 1.518 179.002 177.584 -0.165 0.000 1.169 39 A CA 1.596 53.518 52.037 -0.192 0.000 0.635 39 A CB -0.809 18.011 19.000 -0.299 0.000 0.810 39 A HN 1.017 nan 8.150 nan 0.000 0.446 40 H N -1.880 117.203 119.070 0.022 0.000 2.439 40 H HA 0.177 4.733 4.556 -0.000 0.000 0.299 40 H C 2.260 177.585 175.328 -0.004 0.000 1.033 40 H CA 0.706 56.761 56.048 0.012 0.000 1.348 40 H CB 0.206 29.966 29.762 -0.002 0.000 1.449 40 H HN 0.332 nan 8.280 nan 0.000 0.544 41 R N 0.371 120.931 120.500 0.100 0.000 2.189 41 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 41 R C 0.444 176.755 176.300 0.017 0.000 1.012 41 R CA 1.406 57.535 56.100 0.049 0.000 1.015 41 R CB 0.528 30.850 30.300 0.036 0.000 0.938 41 R HN 0.222 nan 8.270 nan 0.000 0.472 42 T N -1.913 112.644 114.554 0.005 0.000 3.532 42 T HA 0.262 4.612 4.350 -0.000 0.000 0.241 42 T C -2.156 172.539 174.700 -0.009 0.000 1.238 42 T CA -1.468 60.630 62.100 -0.004 0.000 1.405 42 T CB 1.108 69.974 68.868 -0.003 0.000 0.971 42 T HN -0.121 nan 8.240 nan 0.000 0.640 43 P HA -0.045 nan 4.420 nan 0.000 0.218 43 P C 0.802 178.035 177.300 -0.112 0.000 1.149 43 P CA 1.025 64.078 63.100 -0.078 0.000 0.817 43 P CB 0.311 31.930 31.700 -0.134 0.000 0.785 44 D N 0.120 120.467 120.400 -0.088 0.000 2.123 44 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 44 D C 1.263 177.602 176.300 0.065 0.000 0.976 44 D CA 0.859 54.828 54.000 -0.051 0.000 0.831 44 D CB -0.347 40.427 40.800 -0.042 0.000 0.974 44 D HN 0.249 nan 8.370 nan 0.000 0.469 48 D N -0.147 120.414 120.400 0.268 0.000 2.092 48 D HA -0.263 4.377 4.640 -0.000 0.000 0.193 48 D C 2.180 178.562 176.300 0.136 0.000 0.994 48 D CA 2.063 56.160 54.000 0.162 0.000 0.828 48 D CB -0.143 40.736 40.800 0.132 0.000 0.963 48 D HN 0.302 nan 8.370 nan 0.000 0.450 49 Y N 0.686 121.025 120.300 0.064 0.000 2.128 49 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 49 Y C 2.172 178.088 175.900 0.026 0.000 1.154 49 Y CA 2.105 60.230 58.100 0.041 0.000 1.149 49 Y CB -0.676 37.810 38.460 0.044 0.000 0.976 49 Y HN 0.082 nan 8.280 nan 0.000 0.505 50 A N -0.018 122.931 122.820 0.215 0.000 1.877 50 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 50 A C 2.087 179.654 177.584 -0.029 0.000 1.186 50 A CA 1.951 54.042 52.037 0.090 0.000 0.620 50 A CB -0.870 18.158 19.000 0.047 0.000 0.822 50 A HN 0.618 nan 8.150 nan 0.000 0.443 51 E N -0.907 119.274 120.200 -0.031 0.000 2.085 51 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 51 E C 2.108 178.673 176.600 -0.058 0.000 0.994 51 E CA 1.935 58.306 56.400 -0.047 0.000 0.801 51 E CB -0.155 29.537 29.700 -0.013 0.000 0.743 51 E HN 0.839 nan 8.360 nan 0.000 0.453 52 T N -2.481 112.025 114.554 -0.081 0.000 3.065 52 T HA 0.318 4.668 4.350 -0.000 0.000 0.252 52 T C 1.817 176.428 174.700 -0.149 0.000 1.099 52 T CA 0.365 62.406 62.100 -0.099 0.000 1.063 52 T CB 0.349 69.164 68.868 -0.089 0.000 0.948 52 T HN 0.136 nan 8.240 nan 0.000 0.506 53 A N 2.781 125.478 122.820 -0.204 0.000 1.859 53 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 53 A C 2.353 179.866 177.584 -0.119 0.000 1.198 53 A CA 2.226 54.127 52.037 -0.228 0.000 0.629 53 A CB -0.913 17.969 19.000 -0.195 0.000 0.830 53 A HN 0.581 nan 8.150 nan 0.000 0.446 54 K N 0.171 120.525 120.400 -0.076 0.000 2.032 54 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 54 K C 2.037 178.611 176.600 -0.044 0.000 1.048 54 K CA 1.847 58.106 56.287 -0.045 0.000 0.927 54 K CB -0.264 32.217 32.500 -0.032 0.000 0.712 54 K HN 0.760 nan 8.250 nan 0.000 0.441 55 E N 0.099 120.270 120.200 -0.049 0.000 2.347 55 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 55 E C 1.388 177.960 176.600 -0.046 0.000 1.008 55 E CA 0.675 57.050 56.400 -0.040 0.000 0.852 55 E CB -0.025 29.654 29.700 -0.035 0.000 0.783 55 E HN 0.302 nan 8.360 nan 0.000 0.505 56 R N 0.076 120.537 120.500 -0.066 0.000 2.310 56 R HA 0.097 4.437 4.340 -0.000 0.000 0.202 56 R C 0.942 177.213 176.300 -0.049 0.000 0.933 56 R CA 0.509 56.569 56.100 -0.066 0.000 1.054 56 R CB 0.434 30.672 30.300 -0.103 0.000 0.985 56 R HN 0.420 nan 8.270 nan 0.000 0.489 57 G N 0.648 109.424 108.800 -0.040 0.000 2.175 57 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 57 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 57 G C -0.134 174.757 174.900 -0.015 0.000 0.982 57 G CA -0.502 44.584 45.100 -0.023 0.000 0.641 57 G HN 0.048 nan 8.290 nan 0.000 0.527 58 L N 0.306 121.514 121.223 -0.025 0.000 2.439 58 L HA 0.493 4.833 4.340 -0.000 0.000 0.269 58 L C 1.539 178.414 176.870 0.008 0.000 1.179 58 L CA 0.424 55.262 54.840 -0.004 0.000 0.828 58 L CB 0.837 42.886 42.059 -0.017 0.000 1.106 58 L HN 0.006 nan 8.230 nan 0.000 0.467 59 K N 1.300 121.716 120.400 0.027 0.000 2.435 59 K HA 0.373 4.693 4.320 -0.000 0.000 0.199 59 K C -0.526 176.102 176.600 0.046 0.000 1.153 59 K CA 0.361 56.667 56.287 0.030 0.000 0.974 59 K CB 0.934 33.452 32.500 0.029 0.000 0.997 59 K HN 0.362 nan 8.250 nan 0.000 0.547 60 V N 1.832 121.783 119.914 0.061 0.000 2.971 60 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 60 V C -0.744 175.410 176.094 0.100 0.000 1.130 60 V CA -0.913 61.436 62.300 0.082 0.000 0.964 60 V CB 2.815 34.690 31.823 0.087 0.000 1.029 60 V HN -0.042 nan 8.190 nan 0.000 0.427 61 I N 3.884 124.523 120.570 0.114 0.000 2.436 61 I HA 0.528 4.698 4.170 -0.000 0.000 0.289 61 I C -0.902 175.283 176.117 0.113 0.000 1.010 61 I CA -0.453 60.929 61.300 0.137 0.000 1.098 61 I CB 1.964 40.065 38.000 0.169 0.000 1.266 61 I HN 0.428 nan 8.210 nan 0.000 0.434 62 I N 5.718 126.345 120.570 0.095 0.000 2.339 62 I HA 0.576 4.746 4.170 -0.000 0.000 0.290 62 I C 0.083 176.233 176.117 0.056 0.000 0.994 62 I CA -0.390 60.949 61.300 0.065 0.000 1.191 62 I CB 1.619 39.632 38.000 0.020 0.000 1.343 62 I HN 0.582 nan 8.210 nan 0.000 0.458 63 A N 4.826 127.679 122.820 0.054 0.000 2.343 63 A HA 0.851 5.171 4.320 -0.000 0.000 0.316 63 A C -0.106 177.499 177.584 0.036 0.000 1.104 63 A CA -0.518 51.540 52.037 0.035 0.000 0.768 63 A CB 1.367 20.387 19.000 0.033 0.000 1.213 63 A HN 0.799 nan 8.150 nan 0.000 0.456 64 G N 0.207 109.023 108.800 0.027 0.000 2.448 64 G HA2 0.835 4.795 3.960 -0.000 0.000 0.324 64 G HA3 0.835 4.795 3.960 -0.000 0.000 0.324 64 G C -0.511 174.401 174.900 0.019 0.000 1.203 64 G CA -0.015 45.102 45.100 0.029 0.000 0.954 64 G HN 1.866 nan 8.290 nan 0.000 0.480 65 A N 0.137 122.968 122.820 0.019 0.000 2.599 65 A HA 0.908 5.228 4.320 -0.000 0.000 0.294 65 A C -0.191 177.400 177.584 0.013 0.000 1.055 65 A CA -0.022 52.020 52.037 0.009 0.000 0.683 65 A CB 1.322 20.319 19.000 -0.006 0.000 1.278 65 A HN 1.795 nan 8.150 nan 0.000 0.412 66 G N -0.841 107.964 108.800 0.009 0.000 2.600 66 G HA2 0.841 4.801 3.960 -0.000 0.000 0.303 66 G HA3 0.841 4.801 3.960 -0.000 0.000 0.303 66 G C 0.653 175.553 174.900 0.001 0.000 1.253 66 G CA 0.228 45.334 45.100 0.009 0.000 0.974 66 G HN 2.490 nan 8.290 nan 0.000 0.483 67 G N -0.194 108.606 108.800 0.001 0.000 2.531 67 G HA2 0.234 4.194 3.960 -0.000 0.000 0.274 67 G HA3 0.234 4.194 3.960 -0.000 0.000 0.274 67 G C 0.864 175.756 174.900 -0.013 0.000 1.159 67 G CA 0.509 45.605 45.100 -0.008 0.000 0.969 67 G HN 2.137 nan 8.290 nan 0.000 0.554 68 A N 0.705 123.496 122.820 -0.049 0.000 2.897 68 A HA 0.645 4.965 4.320 -0.000 0.000 0.287 68 A C 0.908 178.348 177.584 -0.240 0.000 1.748 68 A CA 1.529 53.501 52.037 -0.109 0.000 1.397 68 A CB -0.982 17.912 19.000 -0.175 0.000 1.049 68 A HN 2.359 nan 8.150 nan 0.000 0.592 69 A N 2.450 125.243 122.820 -0.045 0.000 2.527 69 A HA 0.478 4.798 4.320 -0.000 0.000 0.313 69 A C 0.468 178.131 177.584 0.132 0.000 1.410 69 A CA -0.357 51.679 52.037 -0.002 0.000 1.060 69 A CB -0.506 18.514 19.000 0.032 0.000 1.137 69 A HN 0.917 nan 8.150 nan 0.000 0.542 70 H N 2.081 121.166 119.070 0.025 0.000 2.740 70 H HA 0.036 4.592 4.556 -0.000 0.000 0.265 70 H C 1.672 176.977 175.328 -0.038 0.000 0.978 70 H CA 0.013 56.065 56.048 0.007 0.000 1.198 70 H CB 0.469 30.260 29.762 0.047 0.000 1.467 70 H HN 0.623 nan 8.280 nan 0.000 0.511 71 L N 2.601 123.839 121.223 0.026 0.000 1.970 71 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 71 L C -0.897 175.994 176.870 0.036 0.000 1.071 71 L CA 1.842 56.681 54.840 -0.001 0.000 0.751 71 L CB -0.919 41.117 42.059 -0.039 0.000 0.889 71 L HN 0.070 nan 8.230 nan 0.000 0.432 72 P HA -0.057 nan 4.420 nan 0.000 0.215 72 P C 0.783 178.110 177.300 0.044 0.000 1.153 72 P CA 1.491 64.618 63.100 0.045 0.000 0.853 72 P CB -0.437 31.291 31.700 0.045 0.000 0.788 76 A N 0.589 123.414 122.820 0.009 0.000 1.978 76 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 76 A C 2.078 179.643 177.584 -0.032 0.000 1.170 76 A CA 2.690 54.726 52.037 -0.002 0.000 0.636 76 A CB -0.565 18.439 19.000 0.007 0.000 0.810 76 A HN 1.064 nan 8.150 nan 0.000 0.448 77 A N -1.793 120.997 122.820 -0.050 0.000 2.168 77 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 77 A C 1.782 179.279 177.584 -0.146 0.000 1.152 77 A CA 1.400 53.389 52.037 -0.080 0.000 0.716 77 A CB -0.052 18.908 19.000 -0.067 0.000 0.794 77 A HN 0.239 nan 8.150 nan 0.000 0.465 78 K N -0.892 119.400 120.400 -0.181 0.000 2.402 78 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 78 K C -0.137 176.381 176.600 -0.137 0.000 1.056 78 K CA 0.325 56.459 56.287 -0.254 0.000 1.069 78 K CB 0.587 32.804 32.500 -0.472 0.000 0.888 78 K HN 0.325 nan 8.250 nan 0.000 0.546 79 T N -0.418 114.090 114.554 -0.077 0.000 2.903 79 T HA 0.211 4.561 4.350 -0.000 0.000 0.299 79 T C 0.786 175.470 174.700 -0.028 0.000 1.093 79 T CA -0.352 61.722 62.100 -0.043 0.000 1.002 79 T CB 1.536 70.394 68.868 -0.016 0.000 1.127 79 T HN 0.153 nan 8.240 nan 0.000 0.488 80 T N 1.815 116.357 114.554 -0.021 0.000 3.081 80 T HA 0.310 4.660 4.350 -0.000 0.000 0.255 80 T C 1.075 175.777 174.700 0.004 0.000 1.113 80 T CA 0.013 62.106 62.100 -0.010 0.000 1.082 80 T CB -0.408 68.453 68.868 -0.011 0.000 0.939 80 T HN 0.458 nan 8.240 nan 0.000 0.506 81 L N 2.631 123.859 121.223 0.008 0.000 2.461 81 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 81 L C -1.958 174.937 176.870 0.041 0.000 1.197 81 L CA -2.049 52.806 54.840 0.025 0.000 0.836 81 L CB -0.226 41.850 42.059 0.029 0.000 1.105 81 L HN 0.033 nan 8.230 nan 0.000 0.477 82 P HA 0.105 nan 4.420 nan 0.000 0.271 82 P C -0.860 176.497 177.300 0.096 0.000 1.216 82 P CA -0.075 63.075 63.100 0.084 0.000 0.771 82 P CB 0.968 32.740 31.700 0.120 0.000 0.864 83 V N 4.730 124.697 119.914 0.088 0.000 2.495 83 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 83 V C 0.294 176.450 176.094 0.104 0.000 1.031 83 V CA -0.709 61.646 62.300 0.091 0.000 0.871 83 V CB 1.705 33.567 31.823 0.066 0.000 0.988 83 V HN 0.355 nan 8.190 nan 0.000 0.432 84 L N 4.112 125.416 121.223 0.136 0.000 2.307 84 L HA 0.759 5.099 4.340 -0.000 0.000 0.284 84 L C 0.617 177.585 176.870 0.162 0.000 1.023 84 L CA -0.378 54.585 54.840 0.206 0.000 0.810 84 L CB 1.672 43.864 42.059 0.223 0.000 1.231 84 L HN 0.761 nan 8.230 nan 0.000 0.423 85 G N 2.450 111.352 108.800 0.170 0.000 2.416 85 G HA2 0.558 4.518 3.960 -0.000 0.000 0.324 85 G HA3 0.558 4.518 3.960 -0.000 0.000 0.324 85 G C -0.877 174.119 174.900 0.160 0.000 1.194 85 G CA -0.311 44.859 45.100 0.116 0.000 0.922 85 G HN 0.298 nan 8.290 nan 0.000 0.467 86 V N 4.523 124.500 119.914 0.105 0.000 2.334 86 V HA 0.338 4.458 4.120 -0.000 0.000 0.281 86 V C -2.205 173.921 176.094 0.054 0.000 1.016 86 V CA -1.673 60.680 62.300 0.088 0.000 0.832 86 V CB 2.003 33.854 31.823 0.047 0.000 0.999 86 V HN 0.589 nan 8.190 nan 0.000 0.439 87 P HA 0.272 nan 4.420 nan 0.000 0.287 87 P C -0.452 176.862 177.300 0.024 0.000 1.294 87 P CA -0.181 62.938 63.100 0.032 0.000 0.776 87 P CB 1.041 32.756 31.700 0.026 0.000 0.889 88 V N 4.653 124.579 119.914 0.020 0.000 2.498 88 V HA 0.128 4.248 4.120 -0.000 0.000 0.279 88 V C 1.039 177.141 176.094 0.012 0.000 1.048 88 V CA -0.527 61.782 62.300 0.015 0.000 0.967 88 V CB 0.637 32.470 31.823 0.017 0.000 0.988 88 V HN 0.480 nan 8.190 nan 0.000 0.473 89 K N 3.755 124.160 120.400 0.009 0.000 2.402 89 K HA 0.050 4.370 4.320 -0.000 0.000 0.279 89 K C 0.596 177.200 176.600 0.008 0.000 1.082 89 K CA -0.040 56.251 56.287 0.007 0.000 1.080 89 K CB 0.153 32.656 32.500 0.004 0.000 0.899 89 K HN 0.926 nan 8.250 nan 0.000 0.469 90 S N 2.185 117.890 115.700 0.008 0.000 2.580 90 S HA 0.015 4.485 4.470 -0.000 0.000 0.274 90 S C 1.334 175.938 174.600 0.005 0.000 1.329 90 S CA -0.185 58.019 58.200 0.007 0.000 1.036 90 S CB 1.687 64.890 63.200 0.005 0.000 0.919 90 S HN 0.650 nan 8.310 nan 0.000 0.515 91 S N 1.736 117.439 115.700 0.005 0.000 2.383 91 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 91 S C 1.874 176.476 174.600 0.003 0.000 1.026 91 S CA 1.295 59.498 58.200 0.005 0.000 0.981 91 S CB -1.559 61.644 63.200 0.005 0.000 0.818 91 S HN 1.021 nan 8.310 nan 0.000 0.472 92 T N 0.277 114.833 114.554 0.003 0.000 2.814 92 T HA 0.242 4.592 4.350 -0.000 0.000 0.254 92 T C 1.479 176.180 174.700 0.003 0.000 1.037 92 T CA 0.547 62.648 62.100 0.002 0.000 1.143 92 T CB -0.599 68.269 68.868 0.000 0.000 0.866 92 T HN 0.375 nan 8.240 nan 0.000 0.431 93 L N 1.281 122.506 121.223 0.003 0.000 2.818 93 L HA 0.388 4.728 4.340 -0.000 0.000 0.243 93 L C 0.008 176.881 176.870 0.005 0.000 1.185 93 L CA -0.319 54.523 54.840 0.004 0.000 0.988 93 L CB -0.341 41.720 42.059 0.004 0.000 1.292 93 L HN 0.240 nan 8.230 nan 0.000 0.519 94 N N 1.191 119.893 118.700 0.005 0.000 2.725 94 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 94 N C 1.147 176.660 175.510 0.006 0.000 1.103 94 N CA 1.121 54.174 53.050 0.005 0.000 0.707 94 N CB -1.271 37.219 38.487 0.005 0.000 1.043 94 N HN 0.659 nan 8.380 nan 0.000 0.553 95 G N -0.869 107.935 108.800 0.007 0.000 2.162 95 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.260 95 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.260 95 G C 0.880 175.785 174.900 0.009 0.000 0.976 95 G CA 0.863 45.968 45.100 0.009 0.000 0.655 95 G HN 0.555 nan 8.290 nan 0.000 0.533 96 Q N 0.077 119.882 119.800 0.008 0.000 2.079 96 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 96 Q C 2.401 178.407 176.000 0.011 0.000 0.974 96 Q CA 1.780 57.588 55.803 0.007 0.000 0.840 96 Q CB -0.193 28.549 28.738 0.006 0.000 0.898 96 Q HN 0.771 nan 8.270 nan 0.000 0.430 97 D N 0.350 120.758 120.400 0.012 0.000 2.092 97 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 97 D C 1.798 178.112 176.300 0.023 0.000 0.994 97 D CA 1.744 55.754 54.000 0.017 0.000 0.828 97 D CB -0.679 40.129 40.800 0.013 0.000 0.963 97 D HN -0.003 nan 8.370 nan 0.000 0.450 98 S N 0.484 116.195 115.700 0.018 0.000 2.365 98 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 98 S C 1.879 176.493 174.600 0.024 0.000 1.039 98 S CA 1.190 59.403 58.200 0.022 0.000 1.033 98 S CB -0.604 62.607 63.200 0.017 0.000 0.887 98 S HN 0.300 nan 8.310 nan 0.000 0.447 99 L N 1.808 123.041 121.223 0.016 0.000 2.017 99 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 99 L C 2.029 178.902 176.870 0.006 0.000 1.073 99 L CA 1.644 56.488 54.840 0.008 0.000 0.745 99 L CB -0.660 41.399 42.059 0.001 0.000 0.894 99 L HN 0.280 nan 8.230 nan 0.000 0.432 100 L N -1.149 120.081 121.223 0.012 0.000 2.141 100 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 100 L C 2.383 179.269 176.870 0.027 0.000 1.094 100 L CA 1.153 56.001 54.840 0.013 0.000 0.763 100 L CB -0.653 41.414 42.059 0.014 0.000 0.908 100 L HN 0.229 nan 8.230 nan 0.000 0.437 101 S N -0.245 115.484 115.700 0.048 0.000 2.447 101 S HA -0.007 4.463 4.470 -0.000 0.000 0.233 101 S C 1.835 176.482 174.600 0.079 0.000 1.006 101 S CA 0.955 59.208 58.200 0.089 0.000 0.957 101 S CB -0.012 63.266 63.200 0.131 0.000 0.773 101 S HN 0.317 nan 8.310 nan 0.000 0.507 102 I N -0.720 119.877 120.570 0.044 0.000 2.685 102 I HA 0.061 4.231 4.170 -0.000 0.000 0.251 102 I C 2.155 178.270 176.117 -0.004 0.000 1.102 102 I CA 0.387 61.704 61.300 0.028 0.000 1.442 102 I CB -0.214 37.799 38.000 0.022 0.000 1.194 102 I HN 0.110 nan 8.210 nan 0.000 0.448 103 V N 0.726 120.628 119.914 -0.020 0.000 2.548 103 V HA -0.079 4.041 4.120 -0.000 0.000 0.249 103 V C 1.435 177.507 176.094 -0.037 0.000 1.055 103 V CA 1.210 63.482 62.300 -0.048 0.000 1.065 103 V CB -0.202 31.583 31.823 -0.063 0.000 0.681 103 V HN 0.298 nan 8.190 nan 0.000 0.462 107 A N 0.125 122.937 122.820 -0.014 0.000 2.565 107 A HA 0.454 4.774 4.320 -0.000 0.000 0.237 107 A C 1.276 178.852 177.584 -0.012 0.000 1.053 107 A CA 1.740 53.769 52.037 -0.013 0.000 0.755 107 A CB -0.808 18.186 19.000 -0.011 0.000 0.980 107 A HN 1.517 nan 8.150 nan 0.000 0.506 108 G N 0.928 109.721 108.800 -0.012 0.000 2.796 108 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.198 108 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.198 108 G C -0.100 174.792 174.900 -0.013 0.000 1.062 108 G CA 0.064 45.157 45.100 -0.011 0.000 0.752 108 G HN 0.881 nan 8.290 nan 0.000 0.487 109 I N 3.282 123.844 120.570 -0.014 0.000 2.521 109 I HA 0.386 4.556 4.170 -0.000 0.000 0.277 109 I C -2.398 173.710 176.117 -0.014 0.000 1.054 109 I CA -2.017 59.275 61.300 -0.014 0.000 1.117 109 I CB 0.861 38.852 38.000 -0.016 0.000 1.217 109 I HN 0.024 nan 8.210 nan 0.000 0.469 110 P HA 0.473 nan 4.420 nan 0.000 0.281 110 P C -0.639 176.651 177.300 -0.017 0.000 1.249 110 P CA -0.467 62.621 63.100 -0.020 0.000 0.810 110 P CB 1.872 33.561 31.700 -0.018 0.000 1.008 111 V N 1.419 121.313 119.914 -0.033 0.000 2.447 111 V HA 0.494 4.614 4.120 -0.000 0.000 0.292 111 V C 0.142 176.180 176.094 -0.093 0.000 1.021 111 V CA -1.031 61.250 62.300 -0.032 0.000 0.850 111 V CB 1.385 33.199 31.823 -0.016 0.000 1.005 111 V HN 0.798 nan 8.190 nan 0.000 0.426 112 A N 3.937 126.688 122.820 -0.116 0.000 2.491 112 A HA 0.567 4.887 4.320 -0.000 0.000 0.261 112 A C 0.519 177.857 177.584 -0.409 0.000 1.101 112 A CA 0.265 52.119 52.037 -0.305 0.000 0.772 112 A CB -0.119 18.679 19.000 -0.337 0.000 1.043 112 A HN 0.749 nan 8.150 nan 0.000 0.501 113 T N 3.009 117.226 114.554 -0.562 0.000 2.859 113 T HA 0.656 5.006 4.350 -0.000 0.000 0.281 113 T C -0.510 173.703 174.700 -0.812 0.000 1.005 113 T CA 0.099 61.922 62.100 -0.461 0.000 1.025 113 T CB 0.553 69.281 68.868 -0.234 0.000 0.977 113 T HN 0.394 nan 8.240 nan 0.000 0.458 114 F N 0.518 120.407 119.950 -0.102 0.000 2.661 114 F HA 0.731 5.258 4.527 0.000 0.000 0.347 114 F C 0.803 176.572 175.800 -0.050 0.000 1.086 114 F CA -1.477 56.472 58.000 -0.085 0.000 1.016 114 F CB 0.655 39.603 39.000 -0.086 0.000 1.368 114 F HN 0.608 nan 8.300 nan 0.000 0.505 115 A N 0.588 123.509 122.820 0.169 0.000 2.448 115 A HA 0.377 4.697 4.320 -0.000 0.000 0.239 115 A C -0.145 177.476 177.584 0.063 0.000 1.080 115 A CA -0.323 51.761 52.037 0.078 0.000 0.779 115 A CB -0.310 18.732 19.000 0.070 0.000 1.026 115 A HN 0.599 nan 8.150 nan 0.000 0.499 116 I N 1.654 122.245 120.570 0.035 0.000 2.683 116 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 116 I C 1.245 177.375 176.117 0.021 0.000 1.175 116 I CA 1.775 63.090 61.300 0.026 0.000 1.429 116 I CB -0.406 37.604 38.000 0.016 0.000 1.371 116 I HN 1.163 nan 8.210 nan 0.000 0.569 120 G N 0.498 109.316 108.800 0.030 0.000 2.408 120 G HA2 0.180 4.140 3.960 -0.000 0.000 0.217 120 G HA3 0.180 4.140 3.960 -0.000 0.000 0.217 120 G C 1.665 176.538 174.900 -0.046 0.000 1.150 120 G CA 1.803 46.939 45.100 0.060 0.000 0.776 120 G HN 1.239 nan 8.290 nan 0.000 0.542 121 A N 1.164 123.949 122.820 -0.057 0.000 1.865 121 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 121 A C 2.299 179.791 177.584 -0.154 0.000 1.191 121 A CA 2.079 54.053 52.037 -0.105 0.000 0.623 121 A CB -0.449 18.492 19.000 -0.097 0.000 0.826 121 A HN 0.369 nan 8.150 nan 0.000 0.444 122 K N -0.567 119.759 120.400 -0.124 0.000 2.032 122 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 122 K C 1.804 178.295 176.600 -0.182 0.000 1.048 122 K CA 1.588 57.797 56.287 -0.129 0.000 0.927 122 K CB -0.291 32.174 32.500 -0.058 0.000 0.712 122 K HN 0.382 nan 8.250 nan 0.000 0.441 123 N N 0.644 119.237 118.700 -0.177 0.000 2.244 123 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 123 N C 1.604 176.764 175.510 -0.584 0.000 1.016 123 N CA 1.105 54.008 53.050 -0.246 0.000 0.866 123 N CB -0.268 38.178 38.487 -0.069 0.000 0.980 123 N HN 0.203 nan 8.380 nan 0.000 0.430 124 A N 0.956 123.329 122.820 -0.746 0.000 1.883 124 A HA -0.056 4.263 4.320 -0.000 0.000 0.217 124 A C 2.355 179.710 177.584 -0.382 0.000 1.186 124 A CA 2.027 53.561 52.037 -0.840 0.000 0.624 124 A CB -0.910 17.808 19.000 -0.471 0.000 0.822 124 A HN 0.306 nan 8.150 nan 0.000 0.444 125 A N -0.373 122.275 122.820 -0.287 0.000 1.877 125 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 125 A C 2.176 179.627 177.584 -0.223 0.000 1.186 125 A CA 1.552 53.454 52.037 -0.225 0.000 0.620 125 A CB -0.633 18.224 19.000 -0.239 0.000 0.822 125 A HN 0.474 nan 8.150 nan 0.000 0.443 126 L N -2.333 118.731 121.223 -0.264 0.000 2.141 126 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 126 L C 2.438 179.215 176.870 -0.155 0.000 1.094 126 L CA 1.327 56.003 54.840 -0.273 0.000 0.763 126 L CB -0.432 41.447 42.059 -0.299 0.000 0.908 126 L HN 0.499 nan 8.230 nan 0.000 0.437 127 F N 0.566 120.367 119.950 -0.249 0.000 2.206 127 F HA -0.146 4.381 4.527 0.000 0.000 0.298 127 F C 2.447 178.198 175.800 -0.082 0.000 1.090 127 F CA 1.084 59.006 58.000 -0.130 0.000 1.323 127 F CB -0.126 38.795 39.000 -0.132 0.000 1.028 127 F HN -0.012 nan 8.300 nan 0.000 0.492 128 A N 0.345 123.174 122.820 0.014 0.000 1.933 128 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 128 A C 2.378 179.899 177.584 -0.104 0.000 1.175 128 A CA 1.697 53.723 52.037 -0.018 0.000 0.628 128 A CB -1.506 17.494 19.000 0.000 0.000 0.814 128 A HN 0.461 nan 8.150 nan 0.000 0.444 129 A N 0.293 123.033 122.820 -0.133 0.000 1.933 129 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 129 A C 2.484 179.980 177.584 -0.148 0.000 1.175 129 A CA 2.291 54.251 52.037 -0.129 0.000 0.628 129 A CB -0.907 18.002 19.000 -0.153 0.000 0.814 129 A HN 1.053 nan 8.150 nan 0.000 0.444 130 S N -0.345 115.216 115.700 -0.232 0.000 2.453 130 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 130 S C 1.796 176.240 174.600 -0.259 0.000 1.005 130 S CA 1.147 59.191 58.200 -0.259 0.000 0.949 130 S CB -0.629 62.355 63.200 -0.359 0.000 0.774 130 S HN 0.483 nan 8.310 nan 0.000 0.510 131 I N 1.086 121.487 120.570 -0.282 0.000 2.233 131 I HA -0.055 4.115 4.170 -0.000 0.000 0.243 131 I C 2.291 178.374 176.117 -0.056 0.000 1.093 131 I CA 1.087 62.292 61.300 -0.159 0.000 1.380 131 I CB -0.294 37.646 38.000 -0.099 0.000 1.067 131 I HN 0.263 nan 8.210 nan 0.000 0.413 132 L N 0.661 121.855 121.223 -0.048 0.000 2.217 132 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 132 L C 2.723 179.594 176.870 0.002 0.000 1.107 132 L CA 0.818 55.653 54.840 -0.009 0.000 0.783 132 L CB -0.649 41.402 42.059 -0.013 0.000 0.919 132 L HN 0.407 nan 8.230 nan 0.000 0.442 133 Q N -0.299 119.492 119.800 -0.014 0.000 2.181 133 Q HA -0.313 4.027 4.340 -0.000 0.000 0.205 133 Q C 2.086 178.097 176.000 0.020 0.000 0.980 133 Q CA 1.881 57.680 55.803 -0.007 0.000 0.862 133 Q CB -0.708 28.018 28.738 -0.021 0.000 0.905 133 Q HN 0.586 nan 8.270 nan 0.000 0.429 134 H N 1.238 120.282 119.070 -0.042 0.000 2.456 134 H HA -0.071 4.486 4.556 0.000 0.000 0.296 134 H C 0.880 176.195 175.328 -0.021 0.000 1.079 134 H CA 1.876 57.906 56.048 -0.031 0.000 1.322 134 H CB 0.383 30.125 29.762 -0.032 0.000 1.388 134 H HN 0.582 nan 8.280 nan 0.000 0.538 135 T N -2.570 111.955 114.554 -0.049 0.000 3.084 135 T HA 0.117 4.467 4.350 -0.000 0.000 0.270 135 T C 0.005 174.672 174.700 -0.055 0.000 1.008 135 T CA -0.495 61.551 62.100 -0.089 0.000 0.900 135 T CB 0.545 69.408 68.868 -0.008 0.000 1.084 135 T HN 0.096 nan 8.240 nan 0.000 0.538 136 D N 1.140 121.515 120.400 -0.042 0.000 2.421 136 D HA 0.280 4.920 4.640 -0.000 0.000 0.254 136 D C 0.940 177.222 176.300 -0.029 0.000 1.238 136 D CA -0.562 53.421 54.000 -0.028 0.000 0.919 136 D CB 1.049 41.842 40.800 -0.012 0.000 1.152 136 D HN -0.113 nan 8.370 nan 0.000 0.552 137 I N 2.766 123.316 120.570 -0.032 0.000 2.151 137 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 137 I C 1.864 177.972 176.117 -0.014 0.000 1.080 137 I CA 1.007 62.291 61.300 -0.027 0.000 1.339 137 I CB -0.905 37.080 38.000 -0.025 0.000 1.039 137 I HN 0.414 nan 8.210 nan 0.000 0.409 138 N N 0.744 119.438 118.700 -0.009 0.000 2.309 138 N HA -0.059 4.681 4.740 -0.000 0.000 0.182 138 N C 1.970 177.480 175.510 0.000 0.000 1.018 138 N CA 0.926 53.975 53.050 -0.001 0.000 0.876 138 N CB -0.111 38.378 38.487 0.002 0.000 0.972 138 N HN 0.393 nan 8.380 nan 0.000 0.434 139 I N 0.779 121.346 120.570 -0.005 0.000 2.286 139 I HA -0.159 4.010 4.170 -0.000 0.000 0.245 139 I C 2.288 178.397 176.117 -0.013 0.000 1.104 139 I CA 0.620 61.914 61.300 -0.010 0.000 1.397 139 I CB -0.267 37.723 38.000 -0.015 0.000 1.072 139 I HN 0.019 nan 8.210 nan 0.000 0.417 140 A N 0.992 123.804 122.820 -0.013 0.000 1.892 140 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 140 A C 2.330 179.916 177.584 0.003 0.000 1.188 140 A CA 2.038 54.070 52.037 -0.009 0.000 0.631 140 A CB -0.604 18.389 19.000 -0.012 0.000 0.822 140 A HN 0.308 nan 8.150 nan 0.000 0.447 141 K N -0.801 119.602 120.400 0.005 0.000 2.032 141 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 141 K C 2.297 178.913 176.600 0.027 0.000 1.048 141 K CA 1.293 57.588 56.287 0.014 0.000 0.927 141 K CB -0.317 32.190 32.500 0.011 0.000 0.712 141 K HN 0.472 nan 8.250 nan 0.000 0.441 142 A N 0.845 123.681 122.820 0.026 0.000 1.968 142 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 142 A C 1.984 179.610 177.584 0.069 0.000 1.169 142 A CA 0.962 53.026 52.037 0.045 0.000 0.638 142 A CB -0.330 18.688 19.000 0.031 0.000 0.812 142 A HN 0.245 nan 8.150 nan 0.000 0.446 143 L N -0.350 120.893 121.223 0.034 0.000 2.072 143 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 143 L C 2.628 179.555 176.870 0.095 0.000 1.079 143 L CA 1.944 56.803 54.840 0.033 0.000 0.752 143 L CB -0.916 41.126 42.059 -0.030 0.000 0.906 143 L HN 0.316 nan 8.230 nan 0.000 0.436 144 A N -0.496 122.362 122.820 0.064 0.000 1.873 144 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 144 A C 2.276 179.910 177.584 0.083 0.000 1.193 144 A CA 2.001 54.077 52.037 0.064 0.000 0.629 144 A CB -0.855 18.168 19.000 0.039 0.000 0.826 144 A HN 0.527 nan 8.150 nan 0.000 0.447 145 E N -0.768 119.481 120.200 0.082 0.000 2.077 145 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 145 E C 1.668 178.327 176.600 0.099 0.000 0.989 145 E CA 1.427 57.871 56.400 0.073 0.000 0.800 145 E CB -0.567 29.169 29.700 0.060 0.000 0.746 145 E HN 0.547 nan 8.360 nan 0.000 0.452 146 F N 1.035 120.983 119.950 -0.004 0.000 2.091 146 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 146 F C 2.262 178.064 175.800 0.004 0.000 1.103 146 F CA 2.017 60.013 58.000 -0.005 0.000 1.228 146 F CB -0.107 38.886 39.000 -0.012 0.000 0.984 146 F HN -0.045 nan 8.300 nan 0.000 0.477 147 R N -0.136 120.530 120.500 0.278 0.000 2.092 147 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 147 R C 2.476 178.803 176.300 0.044 0.000 1.119 147 R CA 1.076 57.278 56.100 0.170 0.000 0.970 147 R CB -0.758 29.644 30.300 0.170 0.000 0.864 147 R HN 0.395 nan 8.270 nan 0.000 0.440 148 A N 1.137 123.979 122.820 0.036 0.000 1.902 148 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 148 A C 2.049 179.623 177.584 -0.018 0.000 1.181 148 A CA 1.689 53.733 52.037 0.012 0.000 0.623 148 A CB -0.341 18.669 19.000 0.018 0.000 0.818 148 A HN 0.227 nan 8.150 nan 0.000 0.443 149 E N 0.804 120.966 120.200 -0.062 0.000 2.106 149 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 149 E C 2.166 178.705 176.600 -0.101 0.000 0.984 149 E CA 1.789 58.133 56.400 -0.093 0.000 0.806 149 E CB -0.550 29.061 29.700 -0.149 0.000 0.750 149 E HN 0.833 nan 8.360 nan 0.000 0.458 150 Q N -0.781 118.915 119.800 -0.174 0.000 2.172 150 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 150 Q C 1.787 177.796 176.000 0.015 0.000 0.964 150 Q CA 1.688 57.424 55.803 -0.112 0.000 0.855 150 Q CB -0.477 28.139 28.738 -0.203 0.000 0.918 150 Q HN 0.090 nan 8.270 nan 0.000 0.444 151 T N 0.876 115.433 114.554 0.005 0.000 2.777 151 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 151 T C 1.788 176.499 174.700 0.017 0.000 1.040 151 T CA 1.194 63.304 62.100 0.016 0.000 1.141 151 T CB -0.088 68.789 68.868 0.015 0.000 0.868 151 T HN 0.308 nan 8.240 nan 0.000 0.444 152 R N -0.068 120.446 120.500 0.025 0.000 2.081 152 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 152 R C 2.211 178.550 176.300 0.064 0.000 1.131 152 R CA 1.212 57.331 56.100 0.031 0.000 0.960 152 R CB -0.574 29.745 30.300 0.032 0.000 0.856 152 R HN 0.322 nan 8.270 nan 0.000 0.436 153 F N 1.339 121.251 119.950 -0.062 0.000 2.120 153 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 153 F C 2.046 177.820 175.800 -0.043 0.000 1.095 153 F CA 1.350 59.316 58.000 -0.058 0.000 1.249 153 F CB -0.369 38.586 39.000 -0.075 0.000 0.995 153 F HN -0.267 nan 8.300 nan 0.000 0.480 154 V N 0.369 120.187 119.914 -0.161 0.000 2.379 154 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 154 V C 2.535 178.518 176.094 -0.184 0.000 1.044 154 V CA 1.646 63.807 62.300 -0.232 0.000 1.036 154 V CB -0.721 31.050 31.823 -0.088 0.000 0.664 154 V HN 0.339 nan 8.190 nan 0.000 0.453 155 L N -0.138 121.022 121.223 -0.105 0.000 2.083 155 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 155 L C 2.453 179.265 176.870 -0.096 0.000 1.083 155 L CA 1.679 56.472 54.840 -0.079 0.000 0.752 155 L CB -0.579 41.456 42.059 -0.040 0.000 0.899 155 L HN 0.405 nan 8.230 nan 0.000 0.433 156 E N -0.257 119.873 120.200 -0.116 0.000 2.358 156 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 156 E C 0.284 176.780 176.600 -0.173 0.000 1.010 156 E CA 0.281 56.615 56.400 -0.110 0.000 0.856 156 E CB 0.151 29.819 29.700 -0.054 0.000 0.795 156 E HN 0.483 nan 8.360 nan 0.000 0.504 157 N N 1.238 119.769 118.700 -0.281 0.000 2.757 157 N HA 0.094 4.834 4.740 -0.000 0.000 0.296 157 N C -2.112 173.270 175.510 -0.213 0.000 1.874 157 N CA -0.653 52.222 53.050 -0.292 0.000 0.885 157 N CB 1.221 39.392 38.487 -0.526 0.000 1.242 157 N HN 0.117 nan 8.380 nan 0.000 0.488 158 P HA -0.037 nan 4.420 nan 0.000 0.222 158 P C 0.085 177.338 177.300 -0.079 0.000 1.153 158 P CA 0.982 64.021 63.100 -0.101 0.000 0.798 158 P CB 0.434 32.090 31.700 -0.075 0.000 0.796 159 D N 1.150 121.505 120.400 -0.076 0.000 2.428 159 D HA 0.115 4.755 4.640 -0.000 0.000 0.221 159 D C -1.437 174.835 176.300 -0.045 0.000 1.123 159 D CA -2.570 51.399 54.000 -0.051 0.000 0.869 159 D CB 1.073 41.846 40.800 -0.046 0.000 1.032 159 D HN 0.016 nan 8.370 nan 0.000 0.506 160 P HA -0.090 nan 4.420 nan 0.000 0.228 160 P C 0.820 178.123 177.300 0.005 0.000 1.151 160 P CA 0.485 63.573 63.100 -0.021 0.000 0.770 160 P CB 0.325 32.016 31.700 -0.015 0.000 0.786 161 R N 0.023 120.532 120.500 0.016 0.000 2.307 161 R HA 0.065 4.405 4.340 -0.000 0.000 0.199 161 R C 0.726 177.081 176.300 0.091 0.000 1.000 161 R CA 0.020 56.155 56.100 0.059 0.000 1.023 161 R CB -0.348 29.990 30.300 0.063 0.000 0.908 161 R HN 0.399 nan 8.270 nan 0.000 0.473 162 E N 0.979 121.184 120.200 0.010 0.000 2.534 162 E HA -0.110 4.240 4.350 -0.000 0.000 0.264 162 E C -0.275 176.333 176.600 0.014 0.000 0.981 162 E CA 0.884 57.248 56.400 -0.060 0.000 0.948 162 E CB 0.289 29.946 29.700 -0.071 0.000 0.934 162 E HN 0.336 nan 8.360 nan 0.000 0.459 163 H N 0.000 119.068 119.070 -0.004 0.000 2.539 163 H HA 0.000 4.556 4.556 0.000 0.000 0.296 163 H CA 0.000 56.049 56.048 0.002 0.000 1.023 163 H CB 0.000 29.762 29.762 0.000 0.000 1.292 163 H HN 0.000 nan 8.280 nan 0.000 0.496