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 2c1q_1_A DATA FIRST_RESID 1 DATA SEQUENCE TRKcELQGLW RNELGSNMTI SALDVAGTFS GSYQTAVTAT NKQILVSPLK DATA SEQUENCE GAQQPPXXKG QQPTFGFTVQ WQFADSTTVF VGQcFVDRRG KEMLEMAWLL DATA SEQUENCE REEVPSRKDT WKATRVGTNV FTRVK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 R N 1.906 122.401 120.500 -0.008 0.000 2.334 2 R HA 0.203 4.464 4.340 -0.131 0.000 0.220 2 R C 0.506 176.804 176.300 -0.003 0.000 0.917 2 R CA -0.391 55.702 56.100 -0.013 0.000 1.073 2 R CB 0.263 30.548 30.300 -0.025 0.000 1.056 2 R HN 0.278 nan 8.270 nan 0.000 0.506 3 K N 0.479 120.884 120.400 0.008 0.000 2.472 3 K HA -0.056 4.186 4.320 -0.131 0.000 0.280 3 K C 0.609 177.235 176.600 0.043 0.000 1.028 3 K CA 0.431 56.736 56.287 0.029 0.000 1.045 3 K CB 0.737 33.258 32.500 0.035 0.000 0.902 3 K HN 0.295 nan 8.250 nan 0.000 0.478 4 c N 1.178 119.833 118.600 0.091 0.000 4.497 4 c HA -0.159 4.332 4.570 -0.131 0.000 0.268 4 c C 0.787 174.904 174.090 0.045 0.000 1.343 4 c CA 0.959 57.350 56.329 0.104 0.000 1.742 4 c CB -2.257 40.274 42.510 0.036 0.000 1.450 4 c HN 0.947 nan 8.230 nan 0.000 0.733 5 E N 1.143 121.366 120.200 0.038 0.000 2.415 5 E HA 0.268 4.539 4.350 -0.131 0.000 0.263 5 E C 0.888 177.501 176.600 0.022 0.000 0.995 5 E CA -0.232 56.159 56.400 -0.015 0.000 0.915 5 E CB 0.488 30.172 29.700 -0.026 0.000 0.951 5 E HN 0.671 nan 8.360 nan 0.000 0.449 6 L N 2.000 123.127 121.223 -0.160 0.000 2.109 6 L HA -0.128 4.133 4.340 -0.131 0.000 0.207 6 L C 1.711 178.551 176.870 -0.050 0.000 1.086 6 L CA 0.694 55.362 54.840 -0.286 0.000 0.760 6 L CB -0.502 41.076 42.059 -0.801 0.000 0.910 6 L HN 0.776 nan 8.230 nan 0.000 0.437 7 Q N 0.670 120.393 119.800 -0.130 0.000 2.549 7 Q HA 0.176 4.438 4.340 -0.131 0.000 0.347 7 Q C -0.005 175.964 176.000 -0.051 0.000 1.081 7 Q CA 0.909 56.660 55.803 -0.088 0.000 1.093 7 Q CB 0.169 28.855 28.738 -0.085 0.000 1.067 7 Q HN 0.379 nan 8.270 nan 0.000 0.398 8 G N 2.154 110.905 108.800 -0.082 0.000 2.369 8 G HA2 0.155 4.036 3.960 -0.131 0.000 0.307 8 G HA3 0.155 4.036 3.960 -0.131 0.000 0.307 8 G C -2.302 172.467 174.900 -0.219 0.000 1.327 8 G CA -0.642 44.327 45.100 -0.219 0.000 0.963 8 G HN 0.666 nan 8.290 nan 0.000 0.590 9 L N -0.276 120.737 121.223 -0.350 0.000 2.296 9 L HA 0.925 5.187 4.340 -0.131 0.000 0.286 9 L C -1.098 175.542 176.870 -0.384 0.000 1.023 9 L CA -1.097 53.605 54.840 -0.229 0.000 0.812 9 L CB 0.811 42.773 42.059 -0.161 0.000 1.223 9 L HN 0.604 nan 8.230 nan 0.000 0.421 10 W N 4.948 126.217 121.300 -0.051 0.000 2.799 10 W HA 0.731 5.317 4.660 -0.124 0.000 0.349 10 W C -0.275 176.325 176.519 0.135 0.000 1.100 10 W CA -0.661 56.717 57.345 0.054 0.000 1.174 10 W CB 1.444 30.928 29.460 0.040 0.000 1.427 10 W HN 0.416 nan 8.180 nan 0.000 0.547 11 R N 2.051 122.814 120.500 0.439 0.000 2.744 11 R HA 0.411 4.673 4.340 -0.131 0.000 0.279 11 R C -0.637 175.744 176.300 0.135 0.000 0.977 11 R CA -0.632 55.613 56.100 0.242 0.000 0.906 11 R CB 1.301 31.663 30.300 0.103 0.000 1.197 11 R HN 0.686 nan 8.270 nan 0.000 0.463 12 N N 0.803 119.415 118.700 -0.147 0.000 2.592 12 N HA 0.029 4.691 4.740 -0.131 0.000 0.292 12 N C 0.481 175.910 175.510 -0.135 0.000 1.260 12 N CA -0.613 52.202 53.050 -0.392 0.000 0.910 12 N CB 0.558 38.427 38.487 -1.029 0.000 1.257 12 N HN 0.666 nan 8.380 nan 0.000 0.569 13 E N 0.078 120.220 120.200 -0.097 0.000 2.333 13 E HA -0.137 4.135 4.350 -0.131 0.000 0.198 13 E C 0.982 177.582 176.600 0.001 0.000 1.007 13 E CA 1.036 57.426 56.400 -0.017 0.000 0.845 13 E CB -0.433 29.274 29.700 0.012 0.000 0.766 13 E HN 0.684 nan 8.360 nan 0.000 0.507 14 L N -0.014 121.208 121.223 -0.002 0.000 2.554 14 L HA 0.178 4.440 4.340 -0.131 0.000 0.226 14 L C 1.499 178.379 176.870 0.016 0.000 1.137 14 L CA 0.503 55.357 54.840 0.025 0.000 0.863 14 L CB -0.184 41.907 42.059 0.053 0.000 0.985 14 L HN 0.390 nan 8.230 nan 0.000 0.451 15 G N -0.405 108.395 108.800 -0.000 0.000 2.141 15 G HA2 -0.254 3.628 3.960 -0.131 0.000 0.242 15 G HA3 -0.254 3.628 3.960 -0.131 0.000 0.242 15 G C 0.274 175.178 174.900 0.008 0.000 0.982 15 G CA 0.209 45.311 45.100 0.004 0.000 0.662 15 G HN 0.287 nan 8.290 nan 0.000 0.527 16 S N 0.785 116.491 115.700 0.011 0.000 2.576 16 S HA 0.463 4.854 4.470 -0.131 0.000 0.276 16 S C 0.416 174.987 174.600 -0.048 0.000 1.339 16 S CA -0.323 57.882 58.200 0.009 0.000 1.039 16 S CB 0.713 63.976 63.200 0.104 0.000 0.902 16 S HN 0.462 nan 8.310 nan 0.000 0.516 17 N N 1.808 120.440 118.700 -0.112 0.000 2.361 17 N HA 0.516 5.178 4.740 -0.131 0.000 0.302 17 N C -0.832 174.505 175.510 -0.288 0.000 1.074 17 N CA -0.407 52.580 53.050 -0.105 0.000 0.850 17 N CB 1.836 40.293 38.487 -0.050 0.000 1.228 17 N HN 0.583 nan 8.380 nan 0.000 0.491 18 M N 0.652 120.157 119.600 -0.159 0.000 2.326 18 M HA 0.356 4.757 4.480 -0.131 0.000 0.292 18 M C -1.547 174.721 176.300 -0.053 0.000 1.081 18 M CA -0.320 54.846 55.300 -0.222 0.000 0.919 18 M CB 1.864 34.300 32.600 -0.274 0.000 1.634 18 M HN 0.260 nan 8.290 nan 0.000 0.451 19 T N 5.666 120.177 114.554 -0.071 0.000 2.797 19 T HA 0.631 4.903 4.350 -0.131 0.000 0.279 19 T C -0.607 174.043 174.700 -0.085 0.000 0.991 19 T CA -0.416 61.654 62.100 -0.048 0.000 0.979 19 T CB 0.987 69.827 68.868 -0.046 0.000 0.943 19 T HN 0.581 nan 8.240 nan 0.000 0.444 20 I N 2.513 123.035 120.570 -0.081 0.000 2.389 20 I HA 0.308 4.400 4.170 -0.131 0.000 0.288 20 I C 0.556 176.616 176.117 -0.095 0.000 0.999 20 I CA -0.527 60.683 61.300 -0.150 0.000 1.129 20 I CB 1.723 39.493 38.000 -0.384 0.000 1.288 20 I HN 0.558 nan 8.210 nan 0.000 0.444 21 S N 3.829 119.503 115.700 -0.042 0.000 2.634 21 S HA 0.497 4.888 4.470 -0.131 0.000 0.261 21 S C 0.460 175.044 174.600 -0.026 0.000 1.271 21 S CA -0.733 57.452 58.200 -0.026 0.000 0.985 21 S CB 1.073 64.272 63.200 -0.001 0.000 0.968 21 S HN 0.719 nan 8.310 nan 0.000 0.568 22 A N 0.870 123.677 122.820 -0.021 0.000 2.561 22 A HA 0.219 4.460 4.320 -0.131 0.000 0.234 22 A C -0.229 177.368 177.584 0.021 0.000 1.055 22 A CA -0.111 51.916 52.037 -0.018 0.000 0.756 22 A CB -0.482 18.509 19.000 -0.014 0.000 0.986 22 A HN 0.539 nan 8.150 nan 0.000 0.505 23 L N 2.723 123.957 121.223 0.018 0.000 2.397 23 L HA 0.232 4.494 4.340 -0.131 0.000 0.271 23 L C 0.825 177.725 176.870 0.050 0.000 1.148 23 L CA 0.203 55.087 54.840 0.075 0.000 0.825 23 L CB 0.605 42.700 42.059 0.061 0.000 1.117 23 L HN 0.877 nan 8.230 nan 0.000 0.456 24 D N 1.462 121.896 120.400 0.058 0.000 2.414 24 D HA 0.016 4.577 4.640 -0.131 0.000 0.251 24 D C 1.049 177.368 176.300 0.032 0.000 1.252 24 D CA -0.178 53.842 54.000 0.033 0.000 0.999 24 D CB 0.509 41.324 40.800 0.024 0.000 1.093 24 D HN 0.241 nan 8.370 nan 0.000 0.515 25 V N -0.588 119.338 119.914 0.021 0.000 2.719 25 V HA 0.033 4.074 4.120 -0.131 0.000 0.252 25 V C 2.015 178.122 176.094 0.022 0.000 1.065 25 V CA 1.898 64.209 62.300 0.019 0.000 1.086 25 V CB -0.961 30.869 31.823 0.011 0.000 0.700 25 V HN 0.673 nan 8.190 nan 0.000 0.467 26 A N 0.024 122.856 122.820 0.021 0.000 2.125 26 A HA 0.268 4.509 4.320 -0.131 0.000 0.219 26 A C 2.193 179.799 177.584 0.036 0.000 1.156 26 A CA 1.442 53.492 52.037 0.022 0.000 0.671 26 A CB -0.992 18.015 19.000 0.012 0.000 0.794 26 A HN 1.785 nan 8.150 nan 0.000 0.459 27 G N -1.533 107.300 108.800 0.055 0.000 2.175 27 G HA2 -0.207 3.674 3.960 -0.131 0.000 0.244 27 G HA3 -0.207 3.674 3.960 -0.131 0.000 0.244 27 G C 0.473 175.455 174.900 0.138 0.000 0.982 27 G CA 0.780 45.938 45.100 0.097 0.000 0.641 27 G HN 1.477 nan 8.290 nan 0.000 0.527 28 T N -0.373 114.219 114.554 0.063 0.000 2.910 28 T HA 0.722 4.993 4.350 -0.131 0.000 0.293 28 T C -0.013 174.728 174.700 0.068 0.000 1.015 28 T CA 0.130 62.216 62.100 -0.024 0.000 1.094 28 T CB 1.602 70.429 68.868 -0.068 0.000 0.968 28 T HN 1.433 nan 8.240 nan 0.000 0.521 29 F N -0.575 119.365 119.950 -0.017 0.000 2.643 29 F HA 0.854 5.300 4.527 -0.134 0.000 0.314 29 F C -0.266 175.501 175.800 -0.054 0.000 1.096 29 F CA -1.173 56.799 58.000 -0.047 0.000 0.953 29 F CB 1.301 40.253 39.000 -0.080 0.000 1.345 29 F HN 0.863 nan 8.300 nan 0.000 0.468 30 S N -0.141 115.659 115.700 0.167 0.000 2.811 30 S HA 1.057 5.449 4.470 -0.131 0.000 0.311 30 S C -0.491 174.156 174.600 0.079 0.000 1.152 30 S CA -0.370 57.865 58.200 0.058 0.000 0.864 30 S CB 1.490 64.689 63.200 -0.002 0.000 1.226 30 S HN 2.136 nan 8.310 nan 0.000 0.541 31 G N -0.015 108.789 108.800 0.006 0.000 2.367 31 G HA2 0.522 4.404 3.960 -0.131 0.000 0.272 31 G HA3 0.522 4.404 3.960 -0.131 0.000 0.272 31 G C -1.025 173.856 174.900 -0.031 0.000 1.271 31 G CA -0.019 45.068 45.100 -0.022 0.000 0.893 31 G HN 1.974 nan 8.290 nan 0.000 0.485 32 S N -1.726 113.956 115.700 -0.030 0.000 2.607 32 S HA 0.770 5.161 4.470 -0.131 0.000 0.273 32 S C -1.804 172.832 174.600 0.059 0.000 1.148 32 S CA -0.741 57.470 58.200 0.018 0.000 0.833 32 S CB 2.351 65.570 63.200 0.032 0.000 1.130 32 S HN 1.533 nan 8.310 nan 0.000 0.470 33 Y N 0.692 120.989 120.300 -0.006 0.000 2.373 33 Y HA 0.606 5.080 4.550 -0.127 0.000 0.336 33 Y C -0.799 175.228 175.900 0.211 0.000 0.979 33 Y CA -0.370 57.776 58.100 0.076 0.000 1.080 33 Y CB 2.198 40.680 38.460 0.036 0.000 1.190 33 Y HN 0.852 nan 8.280 nan 0.000 0.446 34 Q N 4.055 123.916 119.800 0.102 0.000 2.462 34 Q HA 0.271 4.532 4.340 -0.131 0.000 0.247 34 Q C -0.697 175.434 176.000 0.218 0.000 1.044 34 Q CA -0.365 55.557 55.803 0.199 0.000 0.803 34 Q CB 1.172 29.950 28.738 0.067 0.000 1.190 34 Q HN 0.656 nan 8.270 nan 0.000 0.507 35 T N 1.679 116.518 114.554 0.476 0.000 2.907 35 T HA 0.500 4.772 4.350 -0.131 0.000 0.298 35 T C 0.829 175.618 174.700 0.148 0.000 1.017 35 T CA 0.368 62.706 62.100 0.397 0.000 1.118 35 T CB 0.908 70.004 68.868 0.379 0.000 0.948 35 T HN 0.680 nan 8.240 nan 0.000 0.531 36 A N 4.002 126.881 122.820 0.099 0.000 2.178 36 A HA 0.416 4.657 4.320 -0.131 0.000 0.211 36 A C 0.791 178.376 177.584 0.002 0.000 1.157 36 A CA 0.750 52.806 52.037 0.031 0.000 0.780 36 A CB -0.229 18.788 19.000 0.027 0.000 0.828 36 A HN 1.033 nan 8.150 nan 0.000 0.476 37 V N -4.410 115.506 119.914 0.003 0.000 2.962 37 V HA 0.860 4.902 4.120 -0.131 0.000 0.313 37 V C -0.572 175.479 176.094 -0.071 0.000 1.099 37 V CA -0.068 62.214 62.300 -0.030 0.000 0.971 37 V CB 1.457 33.272 31.823 -0.013 0.000 1.028 37 V HN 0.174 nan 8.190 nan 0.000 0.430 38 T N 1.133 115.646 114.554 -0.069 0.000 2.868 38 T HA 0.726 4.997 4.350 -0.131 0.000 0.306 38 T C 0.405 175.070 174.700 -0.058 0.000 1.224 38 T CA 0.270 62.328 62.100 -0.070 0.000 1.012 38 T CB 1.924 70.805 68.868 0.021 0.000 1.221 38 T HN 1.635 nan 8.240 nan 0.000 0.499 39 A N 1.963 124.738 122.820 -0.076 0.000 2.308 39 A HA 0.408 4.649 4.320 -0.131 0.000 0.217 39 A C 1.161 178.726 177.584 -0.031 0.000 1.216 39 A CA 0.729 52.735 52.037 -0.051 0.000 0.864 39 A CB -0.558 18.403 19.000 -0.064 0.000 0.902 39 A HN 0.973 nan 8.150 nan 0.000 0.499 40 T N -2.035 112.514 114.554 -0.007 0.000 2.910 40 T HA 0.357 4.629 4.350 -0.131 0.000 0.279 40 T C 0.274 174.987 174.700 0.021 0.000 0.989 40 T CA -0.177 61.934 62.100 0.018 0.000 0.968 40 T CB 0.781 69.686 68.868 0.063 0.000 1.135 40 T HN 0.230 nan 8.240 nan 0.000 0.562 41 N N -0.790 117.925 118.700 0.024 0.000 2.320 41 N HA 0.220 4.882 4.740 -0.131 0.000 0.237 41 N C -0.572 174.951 175.510 0.021 0.000 1.129 41 N CA -0.594 52.463 53.050 0.012 0.000 0.854 41 N CB -0.189 38.303 38.487 0.008 0.000 1.083 41 N HN 0.485 nan 8.380 nan 0.000 0.504 42 K N -0.085 120.346 120.400 0.051 0.000 2.118 42 K HA 0.238 4.479 4.320 -0.131 0.000 0.254 42 K C -0.182 176.390 176.600 -0.047 0.000 0.961 42 K CA -0.801 55.524 56.287 0.065 0.000 0.876 42 K CB 1.080 33.704 32.500 0.206 0.000 1.077 42 K HN -0.072 nan 8.250 nan 0.000 0.440 43 Q N 2.160 121.914 119.800 -0.077 0.000 2.263 43 Q HA 0.055 4.317 4.340 -0.131 0.000 0.289 43 Q C -0.802 174.914 176.000 -0.474 0.000 1.061 43 Q CA 0.534 56.229 55.803 -0.181 0.000 0.927 43 Q CB 0.079 28.763 28.738 -0.089 0.000 1.154 43 Q HN 0.430 nan 8.270 nan 0.000 0.378 44 I N 5.203 125.376 120.570 -0.661 0.000 2.618 44 I HA 0.023 4.114 4.170 -0.131 0.000 0.284 44 I C -0.083 175.696 176.117 -0.562 0.000 1.146 44 I CA 0.267 60.888 61.300 -1.132 0.000 1.425 44 I CB 0.164 37.785 38.000 -0.632 0.000 1.383 44 I HN 0.463 nan 8.210 nan 0.000 0.562 45 L N 6.836 127.830 121.223 -0.381 0.000 2.381 45 L HA 0.418 4.680 4.340 -0.131 0.000 0.268 45 L C -0.197 176.854 176.870 0.301 0.000 0.997 45 L CA -1.040 53.859 54.840 0.098 0.000 0.818 45 L CB 2.024 44.227 42.059 0.240 0.000 1.310 45 L HN 0.275 nan 8.230 nan 0.000 0.416 46 V N 2.511 122.550 119.914 0.208 0.000 2.752 46 V HA 0.016 4.057 4.120 -0.131 0.000 0.306 46 V C 0.216 176.466 176.094 0.259 0.000 1.099 46 V CA 0.790 63.228 62.300 0.229 0.000 1.240 46 V CB 1.176 33.077 31.823 0.129 0.000 0.887 46 V HN 0.855 nan 8.190 nan 0.000 0.499 47 S N 7.868 123.722 115.700 0.257 0.000 2.538 47 S HA 0.594 4.985 4.470 -0.131 0.000 0.288 47 S C -2.790 171.833 174.600 0.039 0.000 1.108 47 S CA -0.844 57.452 58.200 0.160 0.000 0.971 47 S CB 2.285 65.590 63.200 0.175 0.000 1.041 47 S HN 0.820 nan 8.310 nan 0.000 0.483 48 P HA 0.350 nan 4.420 nan 0.000 0.271 48 P C -1.149 176.099 177.300 -0.087 0.000 1.218 48 P CA -0.532 62.548 63.100 -0.034 0.000 0.780 48 P CB 0.311 31.994 31.700 -0.030 0.000 0.901 49 L N -0.197 120.983 121.223 -0.071 0.000 2.333 49 L HA 0.944 5.205 4.340 -0.131 0.000 0.263 49 L C -0.515 176.317 176.870 -0.063 0.000 1.014 49 L CA -1.077 53.721 54.840 -0.070 0.000 0.820 49 L CB 1.905 43.901 42.059 -0.105 0.000 1.352 49 L HN 0.064 nan 8.230 nan 0.000 0.421 50 K N 0.476 120.844 120.400 -0.054 0.000 2.541 50 K HA 0.884 5.125 4.320 -0.131 0.000 0.250 50 K C -0.678 175.802 176.600 -0.200 0.000 0.950 50 K CA 0.103 56.310 56.287 -0.133 0.000 0.805 50 K CB 1.758 34.200 32.500 -0.097 0.000 1.166 50 K HN 1.130 nan 8.250 nan 0.000 0.430 51 G N 0.913 109.355 108.800 -0.595 0.000 2.788 51 G HA2 0.836 4.718 3.960 -0.131 0.000 0.293 51 G HA3 0.836 4.718 3.960 -0.131 0.000 0.293 51 G C -1.652 172.650 174.900 -0.997 0.000 1.392 51 G CA -0.454 44.177 45.100 -0.781 0.000 0.810 51 G HN 0.708 nan 8.290 nan 0.000 0.508 52 A N -0.665 121.841 122.820 -0.522 0.000 2.520 52 A HA 0.799 5.040 4.320 -0.131 0.000 0.298 52 A C -0.781 176.965 177.584 0.270 0.000 1.051 52 A CA -0.460 51.496 52.037 -0.135 0.000 0.690 52 A CB 2.030 21.000 19.000 -0.050 0.000 1.281 52 A HN 0.758 nan 8.150 nan 0.000 0.402 53 Q N 0.927 120.953 119.800 0.377 0.000 2.301 53 Q HA 0.431 4.693 4.340 -0.131 0.000 0.267 53 Q C -0.647 175.464 176.000 0.185 0.000 1.035 53 Q CA -0.786 55.227 55.803 0.350 0.000 0.856 53 Q CB 1.169 30.077 28.738 0.283 0.000 1.337 53 Q HN 0.753 nan 8.270 nan 0.000 0.450 54 Q N 2.501 122.394 119.800 0.155 0.000 2.394 54 Q HA 0.277 4.539 4.340 -0.131 0.000 0.248 54 Q C -2.149 173.893 176.000 0.070 0.000 0.992 54 Q CA -1.482 54.376 55.803 0.092 0.000 0.888 54 Q CB 0.641 29.424 28.738 0.075 0.000 1.257 54 Q HN 0.525 nan 8.270 nan 0.000 0.462 55 P HA 0.147 nan 4.420 nan 0.000 0.271 55 P C -2.274 175.042 177.300 0.027 0.000 1.216 55 P CA -0.920 62.201 63.100 0.035 0.000 0.776 55 P CB -0.034 31.682 31.700 0.027 0.000 0.881 60 G N 1.553 110.368 108.800 0.025 0.000 2.176 60 G HA2 -0.295 3.586 3.960 -0.131 0.000 0.253 60 G HA3 -0.295 3.586 3.960 -0.131 0.000 0.253 60 G C -0.381 174.539 174.900 0.033 0.000 0.979 60 G CA 0.589 45.709 45.100 0.032 0.000 0.641 60 G HN 0.370 nan 8.290 nan 0.000 0.530 61 Q N 0.533 120.346 119.800 0.021 0.000 2.293 61 Q HA 0.555 4.816 4.340 -0.131 0.000 0.261 61 Q C -0.226 175.752 176.000 -0.035 0.000 0.960 61 Q CA -0.909 54.895 55.803 0.002 0.000 0.882 61 Q CB 1.419 30.168 28.738 0.019 0.000 1.275 61 Q HN 0.229 nan 8.270 nan 0.000 0.445 62 Q N 2.772 122.512 119.800 -0.100 0.000 2.364 62 Q HA 0.188 4.450 4.340 -0.131 0.000 0.267 62 Q C -2.115 173.843 176.000 -0.070 0.000 0.999 62 Q CA -1.468 54.273 55.803 -0.103 0.000 0.886 62 Q CB -0.015 28.618 28.738 -0.176 0.000 1.243 62 Q HN 0.407 nan 8.270 nan 0.000 0.415 63 P HA 0.037 nan 4.420 nan 0.000 0.274 63 P C -0.359 176.999 177.300 0.097 0.000 1.231 63 P CA -0.249 62.872 63.100 0.034 0.000 0.790 63 P CB 0.347 32.078 31.700 0.051 0.000 0.951 64 T N 0.001 114.602 114.554 0.077 0.000 2.900 64 T HA 0.502 4.774 4.350 -0.131 0.000 0.307 64 T C 0.074 174.896 174.700 0.204 0.000 1.065 64 T CA -0.172 61.965 62.100 0.061 0.000 1.105 64 T CB -0.286 68.574 68.868 -0.013 0.000 0.979 64 T HN 0.419 nan 8.240 nan 0.000 0.544 65 F N -1.444 118.540 119.950 0.057 0.000 2.692 65 F HA 0.911 5.366 4.527 -0.119 0.000 0.320 65 F C -0.173 175.723 175.800 0.159 0.000 1.123 65 F CA -1.293 56.797 58.000 0.149 0.000 0.961 65 F CB 1.322 40.457 39.000 0.224 0.000 1.383 65 F HN 0.940 nan 8.300 nan 0.000 0.483 66 G N 0.227 109.232 108.800 0.343 0.000 2.690 66 G HA2 0.703 4.585 3.960 -0.131 0.000 0.293 66 G HA3 0.703 4.585 3.960 -0.131 0.000 0.293 66 G C -2.163 172.949 174.900 0.354 0.000 1.399 66 G CA -0.895 44.302 45.100 0.161 0.000 0.890 66 G HN 1.129 nan 8.290 nan 0.000 0.485 67 F N -1.549 118.514 119.950 0.187 0.000 2.711 67 F HA 0.849 5.307 4.527 -0.115 0.000 0.313 67 F C -0.579 175.265 175.800 0.074 0.000 1.141 67 F CA -1.279 56.763 58.000 0.069 0.000 0.941 67 F CB 1.479 40.553 39.000 0.123 0.000 1.349 67 F HN 0.445 nan 8.300 nan 0.000 0.464 68 T N 1.824 116.510 114.554 0.219 0.000 2.797 68 T HA 0.620 4.891 4.350 -0.131 0.000 0.279 68 T C -0.947 173.792 174.700 0.065 0.000 0.991 68 T CA -0.622 61.522 62.100 0.074 0.000 0.979 68 T CB 1.674 70.537 68.868 -0.009 0.000 0.943 68 T HN 0.573 nan 8.240 nan 0.000 0.444 69 V N 3.785 123.634 119.914 -0.109 0.000 2.370 69 V HA 0.363 4.405 4.120 -0.131 0.000 0.283 69 V C 0.282 175.991 176.094 -0.643 0.000 1.023 69 V CA -0.749 61.272 62.300 -0.465 0.000 0.857 69 V CB 1.480 32.699 31.823 -1.006 0.000 0.985 69 V HN 0.834 nan 8.190 nan 0.000 0.443 70 Q N 4.612 124.142 119.800 -0.449 0.000 2.490 70 Q HA 0.191 4.452 4.340 -0.131 0.000 0.226 70 Q C -1.026 174.794 176.000 -0.299 0.000 1.132 70 Q CA -0.548 55.071 55.803 -0.306 0.000 0.928 70 Q CB 0.381 29.031 28.738 -0.148 0.000 1.299 70 Q HN 0.746 nan 8.270 nan 0.000 0.528 71 W N 2.797 124.025 121.300 -0.120 0.000 2.264 71 W HA 0.004 4.579 4.660 -0.142 0.000 0.331 71 W C 1.238 177.621 176.519 -0.226 0.000 1.364 71 W CA -0.481 56.711 57.345 -0.255 0.000 1.253 71 W CB 0.656 29.773 29.460 -0.571 0.000 1.215 71 W HN 0.474 nan 8.180 nan 0.000 0.561 72 Q N 2.302 122.206 119.800 0.174 0.000 2.451 72 Q HA -0.005 4.257 4.340 -0.131 0.000 0.206 72 Q C 0.983 177.114 176.000 0.218 0.000 0.947 72 Q CA 0.674 56.587 55.803 0.184 0.000 0.937 72 Q CB -0.132 28.743 28.738 0.229 0.000 1.025 72 Q HN 0.770 nan 8.270 nan 0.000 0.511 73 F N -3.000 117.049 119.950 0.165 0.000 2.781 73 F HA 0.714 5.163 4.527 -0.131 0.000 0.322 73 F C 0.116 175.958 175.800 0.069 0.000 1.108 73 F CA -0.978 57.079 58.000 0.096 0.000 1.179 73 F CB 0.305 39.352 39.000 0.077 0.000 1.072 73 F HN -0.163 nan 8.300 nan 0.000 0.545 74 A N 0.239 122.851 122.820 -0.346 0.000 2.539 74 A HA 0.529 4.770 4.320 -0.131 0.000 0.296 74 A C -0.316 177.196 177.584 -0.120 0.000 1.073 74 A CA -0.541 51.338 52.037 -0.264 0.000 0.700 74 A CB 0.823 19.497 19.000 -0.543 0.000 1.296 74 A HN 0.054 nan 8.150 nan 0.000 0.405 75 D N 1.002 121.364 120.400 -0.064 0.000 2.378 75 D HA 0.026 4.588 4.640 -0.131 0.000 0.227 75 D C 1.271 177.564 176.300 -0.011 0.000 1.012 75 D CA 1.319 55.302 54.000 -0.028 0.000 0.905 75 D CB 0.048 40.836 40.800 -0.020 0.000 0.895 75 D HN 0.596 nan 8.370 nan 0.000 0.532 76 S N -1.033 114.663 115.700 -0.007 0.000 2.686 76 S HA 0.590 4.982 4.470 -0.131 0.000 0.270 76 S C 0.240 174.955 174.600 0.193 0.000 1.194 76 S CA -0.509 57.723 58.200 0.054 0.000 0.990 76 S CB 1.960 65.153 63.200 -0.013 0.000 1.029 76 S HN -0.085 nan 8.310 nan 0.000 0.560 77 T N 1.105 115.767 114.554 0.181 0.000 2.971 77 T HA 0.553 4.825 4.350 -0.131 0.000 0.304 77 T C -1.042 173.755 174.700 0.162 0.000 1.038 77 T CA -0.527 61.652 62.100 0.130 0.000 1.007 77 T CB 1.743 70.621 68.868 0.016 0.000 1.055 77 T HN 0.704 nan 8.240 nan 0.000 0.451 78 T N 2.511 117.166 114.554 0.168 0.000 2.855 78 T HA 0.712 4.983 4.350 -0.131 0.000 0.281 78 T C 0.005 174.688 174.700 -0.029 0.000 1.007 78 T CA -0.714 61.443 62.100 0.095 0.000 1.009 78 T CB 1.291 70.271 68.868 0.187 0.000 0.983 78 T HN 0.614 nan 8.240 nan 0.000 0.455 79 V N 0.367 120.221 119.914 -0.099 0.000 2.680 79 V HA 0.851 4.893 4.120 -0.131 0.000 0.309 79 V C -1.264 174.683 176.094 -0.245 0.000 1.052 79 V CA -1.086 61.146 62.300 -0.114 0.000 0.908 79 V CB 1.329 33.105 31.823 -0.078 0.000 1.001 79 V HN 0.778 nan 8.190 nan 0.000 0.431 80 F N 2.250 121.916 119.950 -0.474 0.000 2.551 80 F HA 0.817 5.282 4.527 -0.104 0.000 0.316 80 F C -0.140 175.390 175.800 -0.449 0.000 1.089 80 F CA -0.822 56.899 58.000 -0.465 0.000 0.915 80 F CB 2.389 40.802 39.000 -0.977 0.000 1.186 80 F HN 0.589 nan 8.300 nan 0.000 0.456 81 V N 2.246 122.095 119.914 -0.109 0.000 2.789 81 V HA 0.983 5.024 4.120 -0.131 0.000 0.311 81 V C -0.650 175.262 176.094 -0.303 0.000 1.073 81 V CA -0.037 62.127 62.300 -0.227 0.000 0.921 81 V CB 1.678 33.411 31.823 -0.149 0.000 1.009 81 V HN 0.930 nan 8.190 nan 0.000 0.426 82 G N 4.157 112.566 108.800 -0.653 0.000 2.548 82 G HA2 0.586 4.467 3.960 -0.131 0.000 0.301 82 G HA3 0.586 4.467 3.960 -0.131 0.000 0.301 82 G C -1.905 172.586 174.900 -0.681 0.000 1.349 82 G CA -0.412 44.306 45.100 -0.636 0.000 0.792 82 G HN 0.836 nan 8.290 nan 0.000 0.481 83 Q N -1.301 118.375 119.800 -0.207 0.000 2.377 83 Q HA 0.525 4.786 4.340 -0.131 0.000 0.279 83 Q C -1.339 174.632 176.000 -0.048 0.000 1.049 83 Q CA -0.713 55.049 55.803 -0.068 0.000 0.825 83 Q CB 2.723 31.338 28.738 -0.206 0.000 1.401 83 Q HN 0.824 nan 8.270 nan 0.000 0.404 84 c N 3.269 121.784 118.600 -0.141 0.000 2.405 84 c HA 0.795 5.287 4.570 -0.131 0.000 0.365 84 c C -1.168 172.615 174.090 -0.511 0.000 1.233 84 c CA -0.198 56.030 56.329 -0.168 0.000 2.230 84 c CB -0.344 42.101 42.510 -0.109 0.000 2.443 84 c HN 0.711 nan 8.230 nan 0.000 0.556 85 F N 3.311 123.324 119.950 0.105 0.000 2.576 85 F HA 0.606 5.052 4.527 -0.136 0.000 0.313 85 F C -0.165 175.698 175.800 0.104 0.000 1.078 85 F CA -0.757 57.299 58.000 0.094 0.000 0.921 85 F CB 1.822 40.873 39.000 0.084 0.000 1.232 85 F HN 0.307 nan 8.300 nan 0.000 0.459 86 V N 1.697 121.766 119.914 0.257 0.000 2.448 86 V HA 0.344 4.385 4.120 -0.131 0.000 0.295 86 V C -0.494 175.699 176.094 0.164 0.000 1.025 86 V CA -0.830 61.580 62.300 0.183 0.000 0.859 86 V CB 1.274 33.170 31.823 0.123 0.000 0.988 86 V HN 0.780 nan 8.190 nan 0.000 0.431 87 D N 4.601 125.082 120.400 0.135 0.000 2.453 87 D HA 0.230 4.791 4.640 -0.131 0.000 0.282 87 D C 1.172 177.515 176.300 0.073 0.000 1.222 87 D CA -0.434 53.624 54.000 0.097 0.000 1.079 87 D CB 0.659 41.508 40.800 0.081 0.000 1.128 87 D HN 0.182 nan 8.370 nan 0.000 0.568 88 R N -0.591 119.942 120.500 0.055 0.000 2.088 88 R HA 0.044 4.306 4.340 -0.131 0.000 0.232 88 R C 1.951 178.275 176.300 0.040 0.000 1.136 88 R CA 1.513 57.639 56.100 0.043 0.000 0.926 88 R CB -0.644 29.675 30.300 0.033 0.000 0.837 88 R HN 0.385 nan 8.270 nan 0.000 0.429 89 R N 0.595 121.118 120.500 0.038 0.000 2.535 89 R HA 0.160 4.422 4.340 -0.131 0.000 0.233 89 R C 0.418 176.740 176.300 0.036 0.000 1.202 89 R CA 0.546 56.666 56.100 0.033 0.000 1.205 89 R CB -0.113 30.204 30.300 0.028 0.000 1.153 89 R HN 0.581 nan 8.270 nan 0.000 0.512 90 G N 1.494 110.321 108.800 0.045 0.000 2.162 90 G HA2 -0.358 3.524 3.960 -0.131 0.000 0.260 90 G HA3 -0.358 3.524 3.960 -0.131 0.000 0.260 90 G C 0.125 175.062 174.900 0.061 0.000 0.976 90 G CA 0.103 45.231 45.100 0.048 0.000 0.655 90 G HN 0.387 nan 8.290 nan 0.000 0.533 91 K N 1.084 121.527 120.400 0.073 0.000 2.339 91 K HA 0.370 4.612 4.320 -0.131 0.000 0.286 91 K C 0.150 176.836 176.600 0.143 0.000 1.050 91 K CA -0.213 56.129 56.287 0.092 0.000 0.956 91 K CB 0.294 32.845 32.500 0.085 0.000 0.990 91 K HN 0.447 nan 8.250 nan 0.000 0.475 92 E N 3.956 124.264 120.200 0.180 0.000 2.266 92 E HA 0.292 4.564 4.350 -0.131 0.000 0.277 92 E C -0.679 176.143 176.600 0.370 0.000 1.018 92 E CA -0.222 56.346 56.400 0.280 0.000 0.840 92 E CB 1.428 31.337 29.700 0.349 0.000 1.082 92 E HN 0.429 nan 8.360 nan 0.000 0.395 93 M N 2.854 122.670 119.600 0.359 0.000 2.324 93 M HA 0.331 4.732 4.480 -0.131 0.000 0.288 93 M C -1.280 175.192 176.300 0.287 0.000 1.097 93 M CA -0.563 54.949 55.300 0.353 0.000 0.928 93 M CB 1.648 34.427 32.600 0.299 0.000 1.648 93 M HN 0.216 nan 8.290 nan 0.000 0.460 94 L N 3.334 124.673 121.223 0.194 0.000 2.260 94 L HA 0.381 4.642 4.340 -0.131 0.000 0.289 94 L C 0.027 177.110 176.870 0.355 0.000 1.057 94 L CA -0.610 54.333 54.840 0.171 0.000 0.811 94 L CB 0.453 42.456 42.059 -0.093 0.000 1.184 94 L HN 0.558 nan 8.230 nan 0.000 0.429 95 E N 5.691 126.104 120.200 0.355 0.000 2.130 95 E HA 0.482 4.754 4.350 -0.131 0.000 0.284 95 E C -0.529 176.215 176.600 0.239 0.000 1.018 95 E CA -0.020 56.569 56.400 0.314 0.000 0.817 95 E CB 1.918 31.817 29.700 0.332 0.000 1.078 95 E HN 0.518 nan 8.360 nan 0.000 0.396 96 M N 1.306 121.082 119.600 0.292 0.000 2.518 96 M HA 0.643 5.045 4.480 -0.131 0.000 0.300 96 M C -0.635 175.807 176.300 0.237 0.000 1.175 96 M CA -0.966 54.506 55.300 0.287 0.000 0.890 96 M CB 2.432 35.374 32.600 0.570 0.000 1.710 96 M HN 0.430 nan 8.290 nan 0.000 0.453 97 A N 2.707 125.592 122.820 0.109 0.000 2.380 97 A HA 0.977 5.218 4.320 -0.131 0.000 0.315 97 A C -1.815 175.743 177.584 -0.043 0.000 1.101 97 A CA -0.567 51.437 52.037 -0.055 0.000 0.771 97 A CB 1.598 20.527 19.000 -0.119 0.000 1.287 97 A HN 0.974 nan 8.150 nan 0.000 0.436 98 W N 0.480 121.644 121.300 -0.226 0.000 3.118 98 W HA 0.705 5.347 4.660 -0.030 0.000 0.328 98 W C -2.680 173.651 176.519 -0.313 0.000 1.239 98 W CA -1.003 56.070 57.345 -0.454 0.000 1.176 98 W CB 0.967 29.832 29.460 -0.991 0.000 1.433 98 W HN 0.543 nan 8.180 nan 0.000 0.562 99 L N 3.443 124.743 121.223 0.129 0.000 2.381 99 L HA 0.450 4.711 4.340 -0.131 0.000 0.274 99 L C -0.895 176.106 176.870 0.219 0.000 0.988 99 L CA -1.024 53.906 54.840 0.150 0.000 0.824 99 L CB 1.953 44.014 42.059 0.003 0.000 1.263 99 L HN 0.316 nan 8.230 nan 0.000 0.410 100 L N 3.883 125.290 121.223 0.306 0.000 2.287 100 L HA 0.577 4.838 4.340 -0.131 0.000 0.287 100 L C -0.432 176.486 176.870 0.080 0.000 1.022 100 L CA -0.298 54.630 54.840 0.145 0.000 0.814 100 L CB 1.284 43.392 42.059 0.081 0.000 1.217 100 L HN 0.560 nan 8.230 nan 0.000 0.420 101 R N 3.875 124.405 120.500 0.049 0.000 2.288 101 R HA 0.431 4.693 4.340 -0.131 0.000 0.326 101 R C -0.832 175.466 176.300 -0.003 0.000 0.959 101 R CA -0.218 55.889 56.100 0.011 0.000 0.834 101 R CB 0.716 31.020 30.300 0.007 0.000 1.157 101 R HN 0.676 nan 8.270 nan 0.000 0.470 102 E N 2.586 122.766 120.200 -0.034 0.000 2.331 102 E HA 0.034 4.305 4.350 -0.131 0.000 0.272 102 E C -0.709 175.864 176.600 -0.046 0.000 1.036 102 E CA -0.459 55.913 56.400 -0.047 0.000 0.864 102 E CB 1.338 30.997 29.700 -0.068 0.000 1.035 102 E HN 0.575 nan 8.360 nan 0.000 0.408 103 E N 2.063 122.241 120.200 -0.036 0.000 2.344 103 E HA 0.143 4.415 4.350 -0.131 0.000 0.270 103 E C -0.633 175.943 176.600 -0.040 0.000 1.021 103 E CA -0.402 55.980 56.400 -0.031 0.000 0.887 103 E CB 0.803 30.490 29.700 -0.021 0.000 0.997 103 E HN 0.289 nan 8.360 nan 0.000 0.429 104 V N 2.603 122.493 119.914 -0.041 0.000 2.715 104 V HA 0.440 4.481 4.120 -0.131 0.000 0.310 104 V C -1.596 174.484 176.094 -0.024 0.000 1.054 104 V CA -1.385 60.889 62.300 -0.044 0.000 0.928 104 V CB 1.181 32.963 31.823 -0.069 0.000 1.007 104 V HN 0.718 nan 8.190 nan 0.000 0.437 105 P HA -0.007 nan 4.420 nan 0.000 0.216 105 P C 0.615 177.916 177.300 0.002 0.000 1.153 105 P CA 1.609 64.706 63.100 -0.005 0.000 0.848 105 P CB 0.176 31.876 31.700 -0.001 0.000 0.787 106 S N -2.262 113.442 115.700 0.006 0.000 2.661 106 S HA 0.426 4.818 4.470 -0.131 0.000 0.285 106 S C 0.949 175.561 174.600 0.021 0.000 1.138 106 S CA -0.918 57.291 58.200 0.015 0.000 0.855 106 S CB 2.423 65.636 63.200 0.023 0.000 1.136 106 S HN -0.122 nan 8.310 nan 0.000 0.484 107 R N 1.127 121.642 120.500 0.026 0.000 2.159 107 R HA -0.109 4.153 4.340 -0.131 0.000 0.237 107 R C 2.099 178.434 176.300 0.060 0.000 1.131 107 R CA 1.892 58.011 56.100 0.033 0.000 0.982 107 R CB -0.366 29.951 30.300 0.029 0.000 0.868 107 R HN 0.832 nan 8.270 nan 0.000 0.453 108 K N -0.677 119.767 120.400 0.074 0.000 2.365 108 K HA -0.083 4.158 4.320 -0.131 0.000 0.199 108 K C 0.372 177.096 176.600 0.207 0.000 1.045 108 K CA 1.461 57.823 56.287 0.125 0.000 0.962 108 K CB 0.225 32.786 32.500 0.101 0.000 0.759 108 K HN 0.084 nan 8.250 nan 0.000 0.469 109 D N 1.720 122.185 120.400 0.109 0.000 2.340 109 D HA -0.063 4.499 4.640 -0.131 0.000 0.220 109 D C 1.647 177.869 176.300 -0.131 0.000 1.039 109 D CA 1.104 55.113 54.000 0.015 0.000 0.866 109 D CB 0.437 41.211 40.800 -0.042 0.000 0.913 109 D HN 0.488 nan 8.370 nan 0.000 0.523 110 T N -1.080 113.467 114.554 -0.013 0.000 2.833 110 T HA -0.173 4.099 4.350 -0.131 0.000 0.269 110 T C 2.064 176.717 174.700 -0.077 0.000 1.054 110 T CA 0.697 62.770 62.100 -0.045 0.000 1.135 110 T CB -0.781 68.095 68.868 0.014 0.000 0.869 110 T HN 0.440 nan 8.240 nan 0.000 0.466 111 W N 3.775 125.073 121.300 -0.003 0.000 2.331 111 W HA -0.154 4.421 4.660 -0.142 0.000 0.291 111 W C 1.389 177.905 176.519 -0.004 0.000 1.214 111 W CA 1.349 58.691 57.345 -0.005 0.000 1.228 111 W CB -0.720 28.737 29.460 -0.006 0.000 1.135 111 W HN 0.517 nan 8.180 nan 0.000 0.537 112 K N 0.343 119.991 120.400 -1.254 0.000 2.372 112 K HA 0.531 4.773 4.320 -0.131 0.000 0.200 112 K C 1.687 177.971 176.600 -0.528 0.000 1.022 112 K CA 0.622 56.190 56.287 -1.198 0.000 1.125 112 K CB 0.021 31.428 32.500 -1.821 0.000 0.855 112 K HN -0.033 nan 8.250 nan 0.000 0.524 113 A N 0.984 123.599 122.820 -0.341 0.000 2.208 113 A HA 0.086 4.327 4.320 -0.131 0.000 0.209 113 A C 0.244 177.760 177.584 -0.112 0.000 1.161 113 A CA 0.292 52.211 52.037 -0.196 0.000 0.782 113 A CB 0.052 18.968 19.000 -0.140 0.000 0.816 113 A HN 0.248 nan 8.150 nan 0.000 0.477 114 T N 0.771 115.267 114.554 -0.097 0.000 2.847 114 T HA 0.465 4.737 4.350 -0.131 0.000 0.291 114 T C -0.344 174.343 174.700 -0.022 0.000 0.998 114 T CA -0.473 61.605 62.100 -0.037 0.000 0.967 114 T CB 1.301 70.150 68.868 -0.030 0.000 0.954 114 T HN 0.353 nan 8.240 nan 0.000 0.441 115 R N 1.398 121.920 120.500 0.038 0.000 2.536 115 R HA 0.803 5.065 4.340 -0.131 0.000 0.279 115 R C -0.771 175.538 176.300 0.014 0.000 1.001 115 R CA -0.778 55.361 56.100 0.065 0.000 1.027 115 R CB 1.850 32.266 30.300 0.192 0.000 1.096 115 R HN 0.386 nan 8.270 nan 0.000 0.502 116 V N 0.992 120.748 119.914 -0.264 0.000 2.914 116 V HA 0.934 4.976 4.120 -0.131 0.000 0.314 116 V C -0.445 174.926 176.094 -1.205 0.000 1.084 116 V CA -0.099 61.811 62.300 -0.651 0.000 0.963 116 V CB 1.984 33.581 31.823 -0.377 0.000 1.025 116 V HN 0.948 nan 8.190 nan 0.000 0.432 117 G N 2.528 110.218 108.800 -1.851 0.000 2.428 117 G HA2 0.627 4.508 3.960 -0.131 0.000 0.304 117 G HA3 0.627 4.508 3.960 -0.131 0.000 0.304 117 G C -0.761 173.409 174.900 -1.218 0.000 1.303 117 G CA 0.169 44.438 45.100 -1.385 0.000 0.825 117 G HN 1.245 nan 8.290 nan 0.000 0.484 118 T N -2.087 112.211 114.554 -0.427 0.000 2.916 118 T HA 0.780 5.051 4.350 -0.131 0.000 0.292 118 T C -0.563 174.328 174.700 0.319 0.000 1.064 118 T CA -0.866 61.196 62.100 -0.063 0.000 1.011 118 T CB 2.258 71.109 68.868 -0.029 0.000 1.152 118 T HN 0.611 nan 8.240 nan 0.000 0.510 119 N N -0.628 118.324 118.700 0.419 0.000 2.284 119 N HA 0.642 5.304 4.740 -0.131 0.000 0.289 119 N C -1.785 173.881 175.510 0.260 0.000 1.179 119 N CA -0.947 52.309 53.050 0.343 0.000 0.774 119 N CB 2.604 41.353 38.487 0.436 0.000 1.548 119 N HN 0.498 nan 8.380 nan 0.000 0.473 120 V N 2.138 122.107 119.914 0.092 0.000 2.444 120 V HA 0.500 4.541 4.120 -0.131 0.000 0.294 120 V C -1.083 175.053 176.094 0.071 0.000 1.022 120 V CA -0.570 61.829 62.300 0.165 0.000 0.850 120 V CB 0.606 32.510 31.823 0.135 0.000 0.992 120 V HN 0.527 nan 8.190 nan 0.000 0.426 121 F N 2.519 122.595 119.950 0.210 0.000 2.450 121 F HA 0.728 5.172 4.527 -0.138 0.000 0.332 121 F C 0.745 176.760 175.800 0.359 0.000 1.093 121 F CA -0.501 57.651 58.000 0.253 0.000 1.003 121 F CB 2.334 41.450 39.000 0.194 0.000 1.151 121 F HN 0.547 nan 8.300 nan 0.000 0.474 122 T N -0.518 114.374 114.554 0.564 0.000 2.916 122 T HA 0.475 4.747 4.350 -0.131 0.000 0.292 122 T C -0.509 174.437 174.700 0.410 0.000 1.055 122 T CA -1.176 61.238 62.100 0.524 0.000 1.009 122 T CB 1.767 70.793 68.868 0.264 0.000 1.118 122 T HN 0.616 nan 8.240 nan 0.000 0.497 123 R N 1.192 121.693 120.500 0.001 0.000 2.449 123 R HA 0.388 4.650 4.340 -0.131 0.000 0.296 123 R C -0.363 175.794 176.300 -0.238 0.000 1.047 123 R CA -0.374 55.404 56.100 -0.536 0.000 1.018 123 R CB 0.223 30.077 30.300 -0.743 0.000 0.962 123 R HN 0.586 nan 8.270 nan 0.000 0.428 124 V N 5.845 125.621 119.914 -0.230 0.000 2.585 124 V HA -0.023 4.018 4.120 -0.131 0.000 0.296 124 V C 0.747 176.757 176.094 -0.140 0.000 1.035 124 V CA 0.352 62.575 62.300 -0.128 0.000 1.084 124 V CB 0.849 32.613 31.823 -0.099 0.000 0.953 124 V HN 0.784 nan 8.190 nan 0.000 0.483 125 K N 0.000 120.346 120.400 -0.090 0.000 2.780 125 K HA 0.000 4.241 4.320 -0.131 0.000 0.191 125 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 125 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543