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 1f6r_1_C DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc E 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.628 176.600 0.046 0.000 1.382 1 E CA 0.000 56.423 56.400 0.039 0.000 0.976 1 E CB 0.000 29.720 29.700 0.033 0.000 0.812 2 Q N 5.189 125.020 119.800 0.052 0.000 2.390 2 Q HA 0.392 4.732 4.340 0.000 0.000 0.249 2 Q C -0.991 175.060 176.000 0.084 0.000 0.996 2 Q CA -0.269 55.580 55.803 0.077 0.000 0.899 2 Q CB 0.575 29.357 28.738 0.074 0.000 1.216 2 Q HN 0.462 nan 8.270 nan 0.000 0.465 3 L N 2.154 123.432 121.223 0.091 0.000 2.468 3 L HA 0.488 4.828 4.340 0.000 0.000 0.254 3 L C 0.704 177.603 176.870 0.048 0.000 1.171 3 L CA -0.727 54.133 54.840 0.033 0.000 0.809 3 L CB 0.794 42.825 42.059 -0.047 0.000 1.155 3 L HN 0.657 nan 8.230 nan 0.000 0.473 4 T N -3.155 111.380 114.554 -0.033 0.000 2.934 4 T HA 0.221 4.572 4.350 0.000 0.000 0.283 4 T C 0.734 175.306 174.700 -0.213 0.000 1.005 4 T CA -0.873 61.218 62.100 -0.015 0.000 1.041 4 T CB 1.769 70.636 68.868 -0.001 0.000 1.042 4 T HN 0.675 nan 8.240 nan 0.000 0.505 5 K N -0.066 120.258 120.400 -0.126 0.000 2.059 5 K HA -0.181 4.139 4.320 0.000 0.000 0.212 5 K C 2.059 178.606 176.600 -0.088 0.000 1.050 5 K CA 1.877 58.049 56.287 -0.192 0.000 0.927 5 K CB -0.750 31.833 32.500 0.137 0.000 0.714 5 K HN 0.685 nan 8.250 nan 0.000 0.447 6 c N 1.171 119.748 118.600 -0.038 0.000 2.422 6 c HA -0.039 4.531 4.570 0.000 0.000 0.279 6 c C 2.421 176.522 174.090 0.019 0.000 1.305 6 c CA 0.956 57.273 56.329 -0.019 0.000 1.757 6 c CB -0.791 41.679 42.510 -0.067 0.000 1.962 6 c HN 0.616 nan 8.230 nan 0.000 0.499 7 E N -0.205 119.972 120.200 -0.039 0.000 2.047 7 E HA -0.161 4.189 4.350 0.000 0.000 0.191 7 E C 2.125 178.697 176.600 -0.046 0.000 0.987 7 E CA 1.272 57.651 56.400 -0.036 0.000 0.799 7 E CB -0.017 29.649 29.700 -0.056 0.000 0.752 7 E HN 0.424 nan 8.360 nan 0.000 0.449 8 V N 0.758 120.585 119.914 -0.146 0.000 2.287 8 V HA -0.265 3.855 4.120 0.000 0.000 0.248 8 V C 1.955 178.020 176.094 -0.047 0.000 1.053 8 V CA 1.837 64.034 62.300 -0.172 0.000 1.027 8 V CB -0.522 31.060 31.823 -0.402 0.000 0.646 8 V HN 0.309 nan 8.190 nan 0.000 0.447 9 F N 0.628 120.514 119.950 -0.107 0.000 2.091 9 F HA -0.284 4.243 4.527 0.000 0.000 0.299 9 F C 2.629 178.415 175.800 -0.024 0.000 1.103 9 F CA 2.258 60.241 58.000 -0.028 0.000 1.228 9 F CB -0.060 38.936 39.000 -0.007 0.000 0.984 9 F HN -0.039 nan 8.300 nan 0.000 0.477 10 R N 0.480 121.125 120.500 0.242 0.000 2.062 10 R HA -0.120 4.220 4.340 0.000 0.000 0.231 10 R C 2.231 178.553 176.300 0.038 0.000 1.136 10 R CA 1.846 58.032 56.100 0.144 0.000 0.948 10 R CB -0.395 29.958 30.300 0.089 0.000 0.845 10 R HN 0.340 nan 8.270 nan 0.000 0.430 11 E N 0.291 120.491 120.200 0.000 0.000 2.204 11 E HA -0.183 4.167 4.350 0.000 0.000 0.195 11 E C 1.438 177.997 176.600 -0.069 0.000 0.990 11 E CA 0.860 57.241 56.400 -0.033 0.000 0.821 11 E CB -0.016 29.660 29.700 -0.039 0.000 0.750 11 E HN 0.411 nan 8.360 nan 0.000 0.477 12 L N 1.295 122.456 121.223 -0.104 0.000 2.611 12 L HA 0.060 4.400 4.340 0.000 0.000 0.229 12 L C 2.300 179.063 176.870 -0.177 0.000 1.137 12 L CA 0.041 54.778 54.840 -0.172 0.000 0.901 12 L CB -0.235 41.693 42.059 -0.219 0.000 1.098 12 L HN 0.072 nan 8.230 nan 0.000 0.456 13 K N 0.563 120.898 120.400 -0.109 0.000 2.173 13 K HA -0.281 4.039 4.320 0.000 0.000 0.207 13 K C 1.267 177.824 176.600 -0.072 0.000 1.046 13 K CA 2.206 58.450 56.287 -0.073 0.000 0.929 13 K CB -0.112 32.382 32.500 -0.012 0.000 0.720 13 K HN 0.174 nan 8.250 nan 0.000 0.453 14 D N -0.017 120.326 120.400 -0.096 0.000 2.310 14 D HA -0.023 4.617 4.640 0.000 0.000 0.212 14 D C 1.429 177.653 176.300 -0.125 0.000 0.965 14 D CA 0.725 54.667 54.000 -0.097 0.000 0.879 14 D CB 0.171 40.903 40.800 -0.114 0.000 0.921 14 D HN 0.265 nan 8.370 nan 0.000 0.510 15 L N -0.090 121.014 121.223 -0.198 0.000 2.529 15 L HA 0.095 4.435 4.340 0.000 0.000 0.223 15 L C 0.938 177.818 176.870 0.017 0.000 1.113 15 L CA -0.102 54.599 54.840 -0.233 0.000 0.861 15 L CB -0.034 41.603 42.059 -0.703 0.000 1.012 15 L HN -0.091 nan 8.230 nan 0.000 0.461 16 K N 0.879 121.286 120.400 0.012 0.000 2.491 16 K HA 0.035 4.355 4.320 0.000 0.000 0.279 16 K C 1.164 177.837 176.600 0.122 0.000 1.026 16 K CA 0.980 57.317 56.287 0.083 0.000 1.070 16 K CB 0.269 32.788 32.500 0.030 0.000 0.887 16 K HN 0.257 nan 8.250 nan 0.000 0.481 17 G N 3.386 112.273 108.800 0.145 0.000 2.267 17 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 17 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 17 G C -0.104 174.865 174.900 0.115 0.000 0.998 17 G CA 0.415 45.578 45.100 0.104 0.000 0.620 17 G HN 0.730 nan 8.290 nan 0.000 0.529 18 Y N 1.627 121.980 120.300 0.088 0.000 2.632 18 Y HA 0.343 4.893 4.550 0.000 0.000 0.329 18 Y C 1.618 177.576 175.900 0.097 0.000 1.174 18 Y CA 1.419 59.563 58.100 0.074 0.000 1.469 18 Y CB 0.618 39.105 38.460 0.045 0.000 1.242 18 Y HN 1.302 nan 8.280 nan 0.000 0.540 19 G N 3.412 111.987 108.800 -0.374 0.000 2.166 19 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 19 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 19 G C 1.054 175.912 174.900 -0.070 0.000 0.986 19 G CA 0.737 45.731 45.100 -0.177 0.000 0.683 19 G HN 2.060 nan 8.290 nan 0.000 0.527 20 G N -2.404 106.365 108.800 -0.052 0.000 2.184 20 G HA2 0.031 3.991 3.960 0.000 0.000 0.264 20 G HA3 0.031 3.991 3.960 0.000 0.000 0.264 20 G C 1.119 176.018 174.900 -0.001 0.000 0.975 20 G CA 1.461 46.549 45.100 -0.019 0.000 0.642 20 G HN 2.316 nan 8.290 nan 0.000 0.536 21 V N 1.420 121.338 119.914 0.007 0.000 2.607 21 V HA 0.776 4.896 4.120 0.000 0.000 0.289 21 V C 0.728 176.834 176.094 0.021 0.000 1.053 21 V CA 0.473 62.725 62.300 -0.079 0.000 0.996 21 V CB 1.487 33.080 31.823 -0.384 0.000 0.995 21 V HN 1.353 nan 8.190 nan 0.000 0.476 22 S N 5.902 121.595 115.700 -0.012 0.000 2.652 22 S HA 0.426 4.896 4.470 0.000 0.000 0.270 22 S C 0.975 175.620 174.600 0.075 0.000 1.243 22 S CA -0.671 57.560 58.200 0.052 0.000 0.999 22 S CB 1.274 64.503 63.200 0.050 0.000 0.973 22 S HN 0.793 nan 8.310 nan 0.000 0.544 23 L N 0.569 121.815 121.223 0.038 0.000 2.083 23 L HA -0.000 4.340 4.340 0.000 0.000 0.209 23 L C -0.741 176.095 176.870 -0.056 0.000 1.083 23 L CA 1.182 55.958 54.840 -0.107 0.000 0.752 23 L CB -1.794 39.879 42.059 -0.642 0.000 0.899 23 L HN 0.531 nan 8.230 nan 0.000 0.433 24 P HA -0.147 nan 4.420 nan 0.000 0.218 24 P C 1.232 178.584 177.300 0.087 0.000 1.149 24 P CA 1.169 64.406 63.100 0.227 0.000 0.817 24 P CB 0.088 31.968 31.700 0.300 0.000 0.785 25 E N -1.743 118.456 120.200 -0.002 0.000 2.106 25 E HA -0.158 4.192 4.350 0.000 0.000 0.192 25 E C 1.834 178.324 176.600 -0.183 0.000 0.984 25 E CA 0.936 57.277 56.400 -0.099 0.000 0.806 25 E CB -0.434 29.186 29.700 -0.133 0.000 0.750 25 E HN 0.353 nan 8.360 nan 0.000 0.458 26 W N 0.227 121.474 121.300 -0.089 0.000 2.407 26 W HA -0.151 4.509 4.660 0.000 0.000 0.305 26 W C 2.248 178.685 176.519 -0.137 0.000 1.196 26 W CA 0.291 57.560 57.345 -0.128 0.000 1.311 26 W CB -0.196 29.188 29.460 -0.126 0.000 1.135 26 W HN -0.103 nan 8.180 nan 0.000 0.514 27 V N -0.298 119.700 119.914 0.140 0.000 2.295 27 V HA -0.378 3.742 4.120 0.000 0.000 0.246 27 V C 2.133 178.185 176.094 -0.070 0.000 1.049 27 V CA 1.792 64.180 62.300 0.147 0.000 1.024 27 V CB -1.269 30.733 31.823 0.300 0.000 0.648 27 V HN 0.464 nan 8.190 nan 0.000 0.447 28 c N -0.059 118.202 118.600 -0.566 0.000 2.429 28 c HA -0.172 4.398 4.570 0.000 0.000 0.277 28 c C 3.019 176.814 174.090 -0.492 0.000 1.262 28 c CA 1.970 57.463 56.329 -1.394 0.000 1.733 28 c CB -1.179 40.387 42.510 -1.573 0.000 2.010 28 c HN 0.650 nan 8.230 nan 0.000 0.483 29 T N 0.741 115.168 114.554 -0.212 0.000 2.674 29 T HA -0.171 4.179 4.350 0.000 0.000 0.265 29 T C 1.854 176.519 174.700 -0.059 0.000 1.039 29 T CA 2.600 64.662 62.100 -0.063 0.000 1.150 29 T CB -0.814 67.992 68.868 -0.104 0.000 0.864 29 T HN 0.857 nan 8.240 nan 0.000 0.427 30 T N 0.487 115.000 114.554 -0.069 0.000 2.915 30 T HA -0.066 4.284 4.350 0.000 0.000 0.269 30 T C 1.717 176.326 174.700 -0.152 0.000 1.071 30 T CA 0.746 62.760 62.100 -0.144 0.000 1.132 30 T CB -0.718 68.011 68.868 -0.232 0.000 0.878 30 T HN 0.355 nan 8.240 nan 0.000 0.479 31 F N 2.182 121.930 119.950 -0.336 0.000 2.146 31 F HA -0.043 4.484 4.527 0.000 0.000 0.298 31 F C 2.412 177.889 175.800 -0.538 0.000 1.096 31 F CA 1.229 58.785 58.000 -0.741 0.000 1.275 31 F CB -0.400 38.113 39.000 -0.812 0.000 1.008 31 F HN 0.182 nan 8.300 nan 0.000 0.480 32 H N -0.811 118.063 119.070 -0.326 0.000 2.547 32 H HA 0.034 4.590 4.556 0.000 0.000 0.272 32 H C 1.984 177.171 175.328 -0.234 0.000 0.989 32 H CA 1.443 57.313 56.048 -0.296 0.000 1.214 32 H CB -0.268 29.466 29.762 -0.045 0.000 1.389 32 H HN 0.312 nan 8.280 nan 0.000 0.577 33 T N -0.316 114.173 114.554 -0.109 0.000 2.866 33 T HA -0.055 4.295 4.350 0.000 0.000 0.250 33 T C 1.941 176.580 174.700 -0.101 0.000 1.033 33 T CA 1.466 63.548 62.100 -0.029 0.000 1.145 33 T CB 0.083 68.983 68.868 0.053 0.000 0.866 33 T HN 0.419 nan 8.240 nan 0.000 0.434 34 S N -0.421 115.170 115.700 -0.182 0.000 2.666 34 S HA 0.455 4.925 4.470 0.000 0.000 0.239 34 S C 1.515 175.970 174.600 -0.241 0.000 1.031 34 S CA 0.424 58.530 58.200 -0.157 0.000 1.015 34 S CB 0.454 63.596 63.200 -0.096 0.000 0.981 34 S HN 0.686 nan 8.310 nan 0.000 0.547 35 G N 1.500 110.013 108.800 -0.478 0.000 2.225 35 G HA2 -0.352 3.608 3.960 0.000 0.000 0.267 35 G HA3 -0.352 3.608 3.960 0.000 0.000 0.267 35 G C 0.286 174.998 174.900 -0.315 0.000 1.024 35 G CA 0.194 44.920 45.100 -0.624 0.000 0.784 35 G HN 0.901 nan 8.290 nan 0.000 0.507 36 Y N -2.418 117.823 120.300 -0.099 0.000 4.272 36 Y HA -0.220 4.330 4.550 0.000 0.000 0.232 36 Y C 0.779 176.651 175.900 -0.047 0.000 1.149 36 Y CA 0.377 58.447 58.100 -0.048 0.000 1.961 36 Y CB -1.351 37.136 38.460 0.046 0.000 1.611 36 Y HN 0.491 nan 8.280 nan 0.000 0.682 37 D N 1.262 121.694 120.400 0.053 0.000 2.412 37 D HA 0.171 4.811 4.640 0.000 0.000 0.224 37 D C 1.199 177.517 176.300 0.029 0.000 1.093 37 D CA 0.542 54.566 54.000 0.039 0.000 0.850 37 D CB 1.200 42.008 40.800 0.013 0.000 1.046 37 D HN 0.285 nan 8.370 nan 0.000 0.507 38 T N 0.895 115.473 114.554 0.040 0.000 2.929 38 T HA -0.168 4.182 4.350 0.000 0.000 0.271 38 T C 1.130 175.879 174.700 0.082 0.000 1.085 38 T CA 1.066 63.197 62.100 0.051 0.000 1.125 38 T CB -0.006 68.894 68.868 0.052 0.000 0.874 38 T HN 0.431 nan 8.240 nan 0.000 0.494 39 Q N 0.789 120.630 119.800 0.069 0.000 2.204 39 Q HA 0.515 4.855 4.340 0.000 0.000 0.209 39 Q C 0.423 176.460 176.000 0.060 0.000 0.861 39 Q CA -0.404 55.447 55.803 0.079 0.000 0.971 39 Q CB 0.474 29.249 28.738 0.061 0.000 1.095 39 Q HN 0.663 nan 8.270 nan 0.000 0.486 40 A N 1.769 124.618 122.820 0.048 0.000 2.524 40 A HA 0.317 4.637 4.320 0.000 0.000 0.250 40 A C -0.261 177.329 177.584 0.009 0.000 1.078 40 A CA 0.264 52.312 52.037 0.019 0.000 0.761 40 A CB 0.041 19.045 19.000 0.006 0.000 1.012 40 A HN 0.485 nan 8.150 nan 0.000 0.500 41 I N 3.047 123.591 120.570 -0.043 0.000 2.571 41 I HA 0.529 4.699 4.170 0.000 0.000 0.289 41 I C -1.525 174.516 176.117 -0.126 0.000 1.115 41 I CA -0.664 60.550 61.300 -0.144 0.000 1.045 41 I CB 2.046 39.932 38.000 -0.190 0.000 1.238 41 I HN 0.336 nan 8.210 nan 0.000 0.424 42 V N 6.974 126.802 119.914 -0.143 0.000 2.443 42 V HA 0.386 4.506 4.120 0.000 0.000 0.293 42 V C -0.432 175.606 176.094 -0.095 0.000 1.021 42 V CA -0.496 61.752 62.300 -0.086 0.000 0.848 42 V CB 1.524 33.323 31.823 -0.041 0.000 0.998 42 V HN 0.743 nan 8.190 nan 0.000 0.424 43 Q N 3.959 123.715 119.800 -0.075 0.000 2.290 43 Q HA 0.508 4.848 4.340 0.000 0.000 0.259 43 Q C -0.562 175.426 176.000 -0.020 0.000 0.941 43 Q CA -0.244 55.529 55.803 -0.050 0.000 0.912 43 Q CB 1.384 30.095 28.738 -0.045 0.000 1.244 43 Q HN 0.869 nan 8.270 nan 0.000 0.441 44 N N 1.384 120.081 118.700 -0.004 0.000 2.741 44 N HA 0.173 4.913 4.740 0.000 0.000 0.310 44 N C 0.398 175.913 175.510 0.008 0.000 1.295 44 N CA -0.708 52.343 53.050 0.003 0.000 0.893 44 N CB 0.648 39.141 38.487 0.009 0.000 1.247 44 N HN 0.622 nan 8.380 nan 0.000 0.596 45 N N 0.071 118.775 118.700 0.008 0.000 2.244 45 N HA -0.143 4.598 4.740 0.000 0.000 0.183 45 N C -0.277 175.241 175.510 0.014 0.000 1.016 45 N CA 1.256 54.311 53.050 0.009 0.000 0.866 45 N CB 0.141 38.632 38.487 0.006 0.000 0.980 45 N HN 0.483 nan 8.380 nan 0.000 0.430 46 D N -0.720 119.691 120.400 0.018 0.000 2.423 46 D HA 0.065 4.705 4.640 0.000 0.000 0.212 46 D C 0.256 176.578 176.300 0.037 0.000 1.060 46 D CA 0.294 54.308 54.000 0.023 0.000 0.872 46 D CB 0.875 41.686 40.800 0.018 0.000 1.012 46 D HN 0.286 nan 8.370 nan 0.000 0.503 47 S N -0.869 114.858 115.700 0.045 0.000 2.671 47 S HA 0.651 5.121 4.470 0.000 0.000 0.277 47 S C -0.719 173.922 174.600 0.069 0.000 1.165 47 S CA -0.637 57.607 58.200 0.073 0.000 0.822 47 S CB 2.690 65.940 63.200 0.083 0.000 1.150 47 S HN -0.158 nan 8.310 nan 0.000 0.479 48 T N 1.250 115.870 114.554 0.110 0.000 2.916 48 T HA 0.537 4.887 4.350 0.000 0.000 0.298 48 T C -1.445 173.317 174.700 0.104 0.000 1.031 48 T CA -0.655 61.464 62.100 0.032 0.000 0.993 48 T CB 1.614 70.463 68.868 -0.031 0.000 1.045 48 T HN 0.680 nan 8.240 nan 0.000 0.454 49 E N 1.526 121.731 120.200 0.007 0.000 2.179 49 E HA 0.465 4.815 4.350 0.000 0.000 0.275 49 E C -1.282 175.344 176.600 0.042 0.000 0.945 49 E CA -0.732 55.758 56.400 0.149 0.000 0.792 49 E CB 1.783 31.565 29.700 0.137 0.000 1.125 49 E HN 0.556 nan 8.360 nan 0.000 0.397 50 Y N 0.815 121.237 120.300 0.203 0.000 2.393 50 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 50 Y C 0.967 176.982 175.900 0.191 0.000 0.988 50 Y CA -0.100 58.133 58.100 0.221 0.000 1.078 50 Y CB 2.120 40.789 38.460 0.349 0.000 1.203 50 Y HN 0.836 nan 8.280 nan 0.000 0.453 51 G N 1.521 110.502 108.800 0.301 0.000 2.645 51 G HA2 -0.340 3.620 3.960 0.000 0.000 0.246 51 G HA3 -0.340 3.620 3.960 0.000 0.000 0.246 51 G C 0.470 175.424 174.900 0.091 0.000 1.322 51 G CA 0.111 45.331 45.100 0.199 0.000 0.898 51 G HN 0.792 nan 8.290 nan 0.000 0.573 52 L N -0.959 120.271 121.223 0.011 0.000 2.043 52 L HA 0.088 4.428 4.340 0.000 0.000 0.212 52 L C 2.369 179.055 176.870 -0.307 0.000 1.075 52 L CA 2.949 57.674 54.840 -0.191 0.000 0.752 52 L CB -0.462 41.385 42.059 -0.354 0.000 0.891 52 L HN 0.515 nan 8.230 nan 0.000 0.432 53 F N -1.188 118.763 119.950 0.000 0.000 2.727 53 F HA 0.214 4.741 4.527 0.000 0.000 0.302 53 F C 0.785 176.742 175.800 0.262 0.000 1.097 53 F CA -0.443 57.609 58.000 0.087 0.000 1.330 53 F CB -0.077 38.939 39.000 0.026 0.000 1.084 53 F HN -0.023 nan 8.300 nan 0.000 0.578 54 Q N 1.131 121.103 119.800 0.286 0.000 2.453 54 Q HA -0.200 4.140 4.340 0.000 0.000 0.330 54 Q C -0.329 175.861 176.000 0.317 0.000 1.417 54 Q CA 0.588 56.550 55.803 0.266 0.000 0.902 54 Q CB -1.869 27.004 28.738 0.225 0.000 1.154 54 Q HN 0.494 nan 8.270 nan 0.000 0.395 55 I N 1.632 122.374 120.570 0.287 0.000 2.441 55 I HA 0.019 4.189 4.170 0.000 0.000 0.287 55 I C 1.078 177.467 176.117 0.453 0.000 1.049 55 I CA -0.255 61.206 61.300 0.268 0.000 1.381 55 I CB 0.636 38.620 38.000 -0.026 0.000 1.409 55 I HN 0.276 nan 8.210 nan 0.000 0.523 56 N N 4.674 123.683 118.700 0.516 0.000 2.498 56 N HA 0.080 4.820 4.740 0.000 0.000 0.287 56 N C 0.462 176.222 175.510 0.417 0.000 1.097 56 N CA -0.722 52.601 53.050 0.455 0.000 0.973 56 N CB 0.678 39.369 38.487 0.340 0.000 1.153 56 N HN 0.549 nan 8.380 nan 0.000 0.472 57 N N 1.809 120.717 118.700 0.346 0.000 2.515 57 N HA -0.074 4.666 4.740 0.000 0.000 0.191 57 N C 0.324 175.901 175.510 0.112 0.000 1.182 57 N CA 0.515 53.704 53.050 0.232 0.000 0.879 57 N CB 0.080 38.731 38.487 0.273 0.000 0.984 57 N HN 0.526 nan 8.380 nan 0.000 0.453 58 K N 0.050 120.493 120.400 0.072 0.000 2.262 58 K HA 0.247 4.567 4.320 0.000 0.000 0.200 58 K C 1.161 177.676 176.600 -0.141 0.000 1.049 58 K CA 0.459 56.738 56.287 -0.013 0.000 0.979 58 K CB 0.428 32.926 32.500 -0.003 0.000 0.773 58 K HN 0.310 nan 8.250 nan 0.000 0.474 59 I N -2.703 117.685 120.570 -0.304 0.000 3.873 59 I HA -0.009 4.161 4.170 0.000 0.000 0.284 59 I C 1.450 177.194 176.117 -0.622 0.000 1.186 59 I CA -0.026 60.880 61.300 -0.657 0.000 1.362 59 I CB 0.050 37.265 38.000 -1.308 0.000 1.432 59 I HN 0.013 nan 8.210 nan 0.000 0.454 60 W N 1.595 122.919 121.300 0.040 0.000 2.494 60 W HA 0.140 4.800 4.660 0.000 0.000 0.286 60 W C 1.067 177.637 176.519 0.084 0.000 1.218 60 W CA 0.016 57.392 57.345 0.052 0.000 1.313 60 W CB -0.197 29.299 29.460 0.061 0.000 1.105 60 W HN 0.197 nan 8.180 nan 0.000 0.561 61 c N -1.363 117.389 118.600 0.253 0.000 3.236 61 c HA 0.719 5.289 4.570 0.000 0.000 0.312 61 c C -0.472 173.632 174.090 0.023 0.000 1.374 61 c CA -1.904 54.496 56.329 0.119 0.000 1.455 61 c CB 1.258 43.835 42.510 0.111 0.000 1.834 61 c HN 0.030 nan 8.230 nan 0.000 0.460 62 K N 0.733 121.108 120.400 -0.042 0.000 2.130 62 K HA 0.638 4.958 4.320 0.000 0.000 0.268 62 K C -0.865 175.703 176.600 -0.053 0.000 0.983 62 K CA 0.094 56.361 56.287 -0.034 0.000 0.893 62 K CB 0.760 33.239 32.500 -0.035 0.000 1.066 62 K HN 0.781 nan 8.250 nan 0.000 0.450 63 D N 0.587 120.989 120.400 0.002 0.000 2.566 63 D HA 0.183 4.823 4.640 0.000 0.000 0.254 63 D C -0.090 176.235 176.300 0.041 0.000 1.090 63 D CA -0.419 53.602 54.000 0.035 0.000 1.034 63 D CB 1.785 42.650 40.800 0.108 0.000 1.434 63 D HN 0.414 nan 8.370 nan 0.000 0.509 64 D N -0.290 120.144 120.400 0.055 0.000 2.194 64 D HA -0.071 4.569 4.640 0.000 0.000 0.204 64 D C 1.461 177.787 176.300 0.043 0.000 0.964 64 D CA 0.828 54.853 54.000 0.042 0.000 0.846 64 D CB 0.298 41.124 40.800 0.045 0.000 0.962 64 D HN 0.361 nan 8.370 nan 0.000 0.490 65 Q N -0.091 119.748 119.800 0.065 0.000 2.046 65 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 65 Q C -0.177 175.851 176.000 0.047 0.000 0.975 65 Q CA 0.893 56.731 55.803 0.057 0.000 0.836 65 Q CB 0.343 29.130 28.738 0.081 0.000 0.896 65 Q HN 0.071 nan 8.270 nan 0.000 0.428 66 N N 0.812 119.548 118.700 0.060 0.000 2.841 66 N HA 0.173 4.914 4.740 0.000 0.000 0.257 66 N C -2.324 173.223 175.510 0.062 0.000 1.396 66 N CA -1.023 52.060 53.050 0.055 0.000 0.823 66 N CB 1.649 40.172 38.487 0.060 0.000 1.162 66 N HN 0.275 nan 8.380 nan 0.000 0.503 67 P HA -0.066 nan 4.420 nan 0.000 0.229 67 P C 0.575 177.971 177.300 0.161 0.000 1.160 67 P CA 0.987 64.136 63.100 0.081 0.000 0.777 67 P CB 0.412 32.150 31.700 0.063 0.000 0.814 68 H N -0.497 118.566 119.070 -0.012 0.000 2.524 68 H HA 0.213 4.769 4.556 0.000 0.000 0.280 68 H C 0.662 175.972 175.328 -0.030 0.000 1.018 68 H CA -0.501 55.535 56.048 -0.020 0.000 1.165 68 H CB -0.590 29.161 29.762 -0.018 0.000 1.411 68 H HN 0.059 nan 8.280 nan 0.000 0.569 69 S N -0.176 115.559 115.700 0.058 0.000 2.568 69 S HA -0.019 4.451 4.470 0.000 0.000 0.282 69 S C 1.685 176.251 174.600 -0.056 0.000 1.338 69 S CA 0.166 58.361 58.200 -0.008 0.000 1.045 69 S CB 0.691 63.889 63.200 -0.003 0.000 0.873 69 S HN 0.500 nan 8.310 nan 0.000 0.516 70 S N 3.012 118.651 115.700 -0.102 0.000 2.474 70 S HA -0.107 4.363 4.470 0.000 0.000 0.235 70 S C 0.946 175.492 174.600 -0.092 0.000 0.997 70 S CA 0.863 58.992 58.200 -0.118 0.000 0.949 70 S CB -0.880 62.219 63.200 -0.169 0.000 0.766 70 S HN 1.022 nan 8.310 nan 0.000 0.517 71 N N 0.903 119.560 118.700 -0.072 0.000 2.699 71 N HA -0.151 4.589 4.740 0.000 0.000 0.256 71 N C 0.353 175.870 175.510 0.011 0.000 0.993 71 N CA 0.517 53.557 53.050 -0.015 0.000 0.759 71 N CB -1.581 36.896 38.487 -0.017 0.000 0.906 71 N HN 0.392 nan 8.380 nan 0.000 0.541 72 I N -1.034 119.542 120.570 0.009 0.000 2.335 72 I HA -0.254 3.916 4.170 0.000 0.000 0.251 72 I C 2.024 178.233 176.117 0.154 0.000 1.129 72 I CA 0.897 62.242 61.300 0.075 0.000 1.402 72 I CB -1.184 36.875 38.000 0.098 0.000 1.069 72 I HN 0.508 nan 8.210 nan 0.000 0.424 73 c N 0.392 119.118 118.600 0.210 0.000 2.673 73 c HA 0.159 4.729 4.570 0.000 0.000 0.274 73 c C 1.385 175.530 174.090 0.092 0.000 1.276 73 c CA -0.587 55.849 56.329 0.178 0.000 1.701 73 c CB -2.102 40.574 42.510 0.276 0.000 1.836 73 c HN 0.579 nan 8.230 nan 0.000 0.596 74 N N 1.299 120.033 118.700 0.056 0.000 2.686 74 N HA -0.213 4.527 4.740 0.000 0.000 0.261 74 N C -0.634 174.864 175.510 -0.021 0.000 1.001 74 N CA 0.785 53.841 53.050 0.010 0.000 0.764 74 N CB -0.677 37.813 38.487 0.005 0.000 0.898 74 N HN 0.714 nan 8.380 nan 0.000 0.544 75 I N -0.462 120.080 120.570 -0.046 0.000 3.004 75 I HA 0.205 4.375 4.170 0.000 0.000 0.305 75 I C -0.442 175.552 176.117 -0.203 0.000 1.312 75 I CA -0.704 60.514 61.300 -0.137 0.000 0.992 75 I CB 2.039 39.926 38.000 -0.189 0.000 1.282 75 I HN 0.098 nan 8.210 nan 0.000 0.449 76 S N 4.342 119.891 115.700 -0.252 0.000 2.489 76 S HA 0.164 4.634 4.470 0.000 0.000 0.277 76 S C 1.119 175.438 174.600 -0.469 0.000 1.230 76 S CA -0.499 57.543 58.200 -0.263 0.000 1.053 76 S CB 0.851 63.940 63.200 -0.185 0.000 0.955 76 S HN 0.817 nan 8.310 nan 0.000 0.488 77 c N 3.893 122.190 118.600 -0.505 0.000 2.385 77 c HA -0.184 4.386 4.570 0.000 0.000 0.275 77 c C 2.224 175.828 174.090 -0.811 0.000 1.199 77 c CA 1.609 57.447 56.329 -0.819 0.000 1.782 77 c CB -1.824 39.939 42.510 -1.244 0.000 2.068 77 c HN 1.050 nan 8.230 nan 0.000 0.471 78 D N 0.763 120.875 120.400 -0.481 0.000 2.311 78 D HA -0.153 4.487 4.640 0.000 0.000 0.212 78 D C 1.740 177.955 176.300 -0.140 0.000 0.972 78 D CA 0.906 54.809 54.000 -0.161 0.000 0.887 78 D CB -0.468 40.316 40.800 -0.027 0.000 0.915 78 D HN 0.383 nan 8.370 nan 0.000 0.497 79 K N -0.261 119.949 120.400 -0.317 0.000 2.515 79 K HA -0.050 4.270 4.320 0.000 0.000 0.196 79 K C 0.887 177.418 176.600 -0.115 0.000 1.038 79 K CA 0.437 56.577 56.287 -0.245 0.000 0.967 79 K CB -0.243 32.054 32.500 -0.338 0.000 0.780 79 K HN 0.429 nan 8.250 nan 0.000 0.483 80 F N 0.011 119.970 119.950 0.016 0.000 2.765 80 F HA 0.092 4.619 4.527 0.000 0.000 0.302 80 F C 1.674 177.547 175.800 0.121 0.000 1.111 80 F CA -0.179 57.867 58.000 0.077 0.000 1.359 80 F CB 0.175 39.242 39.000 0.112 0.000 1.097 80 F HN -0.114 nan 8.300 nan 0.000 0.577 81 L N -0.198 121.184 121.223 0.266 0.000 2.529 81 L HA 0.035 4.375 4.340 0.000 0.000 0.223 81 L C 0.682 177.634 176.870 0.136 0.000 1.113 81 L CA -0.187 54.781 54.840 0.214 0.000 0.861 81 L CB -0.532 41.656 42.059 0.216 0.000 1.012 81 L HN 0.105 nan 8.230 nan 0.000 0.461 82 D N -1.695 118.772 120.400 0.111 0.000 2.440 82 D HA -0.013 4.627 4.640 0.000 0.000 0.269 82 D C 0.432 176.776 176.300 0.074 0.000 1.249 82 D CA -0.388 53.658 54.000 0.076 0.000 1.055 82 D CB 0.467 41.298 40.800 0.052 0.000 1.104 82 D HN -0.196 nan 8.370 nan 0.000 0.561 83 D N -1.654 118.777 120.400 0.051 0.000 2.347 83 D HA -0.003 4.637 4.640 0.000 0.000 0.213 83 D C -0.271 176.051 176.300 0.037 0.000 0.985 83 D CA 0.509 54.534 54.000 0.041 0.000 0.879 83 D CB -0.341 40.477 40.800 0.030 0.000 0.919 83 D HN 0.452 nan 8.370 nan 0.000 0.526 84 D N 0.572 120.997 120.400 0.040 0.000 2.393 84 D HA 0.059 4.699 4.640 0.000 0.000 0.232 84 D C 1.028 177.358 176.300 0.051 0.000 1.192 84 D CA -0.216 53.804 54.000 0.033 0.000 0.882 84 D CB 0.423 41.238 40.800 0.025 0.000 1.038 84 D HN -0.028 nan 8.370 nan 0.000 0.499 85 L N 2.913 124.160 121.223 0.040 0.000 2.633 85 L HA -0.049 4.291 4.340 0.000 0.000 0.235 85 L C 1.968 178.857 176.870 0.032 0.000 1.163 85 L CA 0.251 55.122 54.840 0.053 0.000 0.859 85 L CB -0.589 41.487 42.059 0.030 0.000 0.973 85 L HN 0.405 nan 8.230 nan 0.000 0.451 86 T N -0.463 114.102 114.554 0.019 0.000 2.665 86 T HA -0.201 4.149 4.350 0.000 0.000 0.268 86 T C 1.481 176.188 174.700 0.011 0.000 1.035 86 T CA 1.689 63.786 62.100 -0.005 0.000 1.151 86 T CB -0.123 68.742 68.868 -0.005 0.000 0.862 86 T HN 0.387 nan 8.240 nan 0.000 0.438 87 D N 0.868 121.315 120.400 0.078 0.000 2.117 87 D HA -0.064 4.577 4.640 0.000 0.000 0.198 87 D C 1.889 178.341 176.300 0.254 0.000 0.982 87 D CA 1.029 55.126 54.000 0.162 0.000 0.828 87 D CB -0.414 40.497 40.800 0.185 0.000 0.967 87 D HN 0.408 nan 8.370 nan 0.000 0.464 88 D N 0.729 121.243 120.400 0.190 0.000 2.087 88 D HA -0.124 4.516 4.640 0.000 0.000 0.192 88 D C 2.200 178.324 176.300 -0.293 0.000 0.993 88 D CA 0.641 54.585 54.000 -0.093 0.000 0.828 88 D CB -0.361 40.479 40.800 0.066 0.000 0.968 88 D HN 0.214 nan 8.370 nan 0.000 0.448 89 I N 0.647 121.070 120.570 -0.245 0.000 2.194 89 I HA -0.287 3.883 4.170 0.000 0.000 0.246 89 I C 2.447 178.343 176.117 -0.370 0.000 1.093 89 I CA 0.899 61.965 61.300 -0.391 0.000 1.355 89 I CB -0.340 37.493 38.000 -0.278 0.000 1.046 89 I HN 0.146 nan 8.210 nan 0.000 0.413 90 M N 0.283 119.754 119.600 -0.215 0.000 2.086 90 M HA -0.266 4.214 4.480 0.000 0.000 0.261 90 M C 2.554 178.742 176.300 -0.186 0.000 1.067 90 M CA 2.072 57.266 55.300 -0.176 0.000 1.116 90 M CB -0.987 31.573 32.600 -0.066 0.000 1.348 90 M HN 0.450 nan 8.290 nan 0.000 0.407 91 c N 0.316 118.827 118.600 -0.148 0.000 2.466 91 c HA -0.055 4.515 4.570 0.000 0.000 0.278 91 c C 2.773 176.657 174.090 -0.343 0.000 1.288 91 c CA 0.988 57.227 56.329 -0.150 0.000 1.722 91 c CB -1.039 41.448 42.510 -0.038 0.000 2.017 91 c HN 0.491 nan 8.230 nan 0.000 0.488 92 V N 1.099 120.719 119.914 -0.491 0.000 2.392 92 V HA -0.233 3.887 4.120 0.000 0.000 0.249 92 V C 2.534 178.406 176.094 -0.371 0.000 1.059 92 V CA 2.181 64.162 62.300 -0.531 0.000 1.051 92 V CB -0.648 30.566 31.823 -1.015 0.000 0.658 92 V HN 0.581 nan 8.190 nan 0.000 0.455 93 K N -0.490 119.642 120.400 -0.447 0.000 2.097 93 K HA -0.161 4.159 4.320 0.000 0.000 0.206 93 K C 2.328 178.824 176.600 -0.174 0.000 1.049 93 K CA 1.045 57.038 56.287 -0.491 0.000 0.933 93 K CB -0.177 31.834 32.500 -0.815 0.000 0.717 93 K HN 0.273 nan 8.250 nan 0.000 0.442 94 K N 0.942 121.238 120.400 -0.173 0.000 2.057 94 K HA -0.102 4.218 4.320 0.000 0.000 0.207 94 K C 2.089 178.616 176.600 -0.121 0.000 1.049 94 K CA 1.259 57.505 56.287 -0.069 0.000 0.931 94 K CB -0.275 32.212 32.500 -0.022 0.000 0.714 94 K HN 0.193 nan 8.250 nan 0.000 0.440 95 I N 1.136 121.476 120.570 -0.384 0.000 2.226 95 I HA -0.276 3.894 4.170 0.000 0.000 0.245 95 I C 2.323 178.303 176.117 -0.227 0.000 1.100 95 I CA 0.942 61.845 61.300 -0.662 0.000 1.374 95 I CB -0.258 37.088 38.000 -1.089 0.000 1.057 95 I HN 0.068 nan 8.210 nan 0.000 0.413 96 L N 0.313 121.534 121.223 -0.002 0.000 2.083 96 L HA -0.242 4.098 4.340 0.000 0.000 0.209 96 L C 2.101 179.045 176.870 0.125 0.000 1.083 96 L CA 1.359 56.292 54.840 0.155 0.000 0.752 96 L CB -0.793 41.463 42.059 0.329 0.000 0.899 96 L HN 0.313 nan 8.230 nan 0.000 0.433 97 D N -0.065 120.414 120.400 0.132 0.000 2.144 97 D HA -0.137 4.503 4.640 0.000 0.000 0.200 97 D C 2.208 178.553 176.300 0.076 0.000 0.978 97 D CA 1.050 55.117 54.000 0.112 0.000 0.833 97 D CB 0.037 40.910 40.800 0.122 0.000 0.961 97 D HN 0.246 nan 8.370 nan 0.000 0.470 98 K N 0.001 120.444 120.400 0.072 0.000 2.166 98 K HA 0.082 4.402 4.320 0.000 0.000 0.201 98 K C 1.783 178.430 176.600 0.078 0.000 1.052 98 K CA 0.500 56.843 56.287 0.094 0.000 0.969 98 K CB 0.700 33.313 32.500 0.189 0.000 0.761 98 K HN 0.105 nan 8.250 nan 0.000 0.459 99 V N -1.127 118.811 119.914 0.041 0.000 3.431 99 V HA 0.245 4.365 4.120 0.000 0.000 0.255 99 V C 0.628 176.768 176.094 0.077 0.000 1.403 99 V CA 0.286 62.624 62.300 0.063 0.000 1.101 99 V CB 0.798 32.666 31.823 0.075 0.000 0.891 99 V HN 0.465 nan 8.190 nan 0.000 0.446 100 G N 0.497 109.340 108.800 0.072 0.000 2.541 100 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 100 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 100 G C -0.018 174.989 174.900 0.179 0.000 1.286 100 G CA -0.119 45.044 45.100 0.104 0.000 0.894 100 G HN 0.136 nan 8.290 nan 0.000 0.575 101 I N 0.356 120.992 120.570 0.109 0.000 2.454 101 I HA -0.011 4.159 4.170 0.000 0.000 0.254 101 I C 1.824 178.043 176.117 0.170 0.000 1.156 101 I CA 1.642 62.965 61.300 0.037 0.000 1.433 101 I CB -0.181 37.526 38.000 -0.488 0.000 1.082 101 I HN 0.477 nan 8.210 nan 0.000 0.432 102 N N -0.528 118.269 118.700 0.162 0.000 2.434 102 N HA -0.133 4.607 4.740 0.000 0.000 0.196 102 N C 1.355 176.979 175.510 0.189 0.000 1.183 102 N CA 0.259 53.438 53.050 0.214 0.000 0.849 102 N CB -0.276 38.313 38.487 0.171 0.000 0.992 102 N HN 0.500 nan 8.380 nan 0.000 0.460 103 Y N 0.481 120.794 120.300 0.022 0.000 2.224 103 Y HA -0.105 4.445 4.550 0.000 0.000 0.289 103 Y C 0.456 176.210 175.900 -0.243 0.000 1.146 103 Y CA 0.926 58.900 58.100 -0.211 0.000 1.182 103 Y CB 0.026 38.150 38.460 -0.560 0.000 0.983 103 Y HN 0.034 nan 8.280 nan 0.000 0.524 104 W N 2.204 123.543 121.300 0.065 0.000 2.416 104 W HA 0.171 4.831 4.660 0.000 0.000 0.318 104 W C 0.592 177.112 176.519 0.002 0.000 1.150 104 W CA -0.596 56.751 57.345 0.003 0.000 1.392 104 W CB 0.632 30.154 29.460 0.102 0.000 1.311 104 W HN 0.145 nan 8.180 nan 0.000 0.436 105 L N 3.493 124.767 121.223 0.086 0.000 2.191 105 L HA -0.233 4.107 4.340 0.000 0.000 0.212 105 L C 2.486 179.403 176.870 0.079 0.000 1.103 105 L CA 1.327 56.202 54.840 0.059 0.000 0.769 105 L CB -0.656 41.399 42.059 -0.007 0.000 0.908 105 L HN 0.498 nan 8.230 nan 0.000 0.438 106 A N -0.983 121.907 122.820 0.117 0.000 1.972 106 A HA -0.259 4.061 4.320 0.000 0.000 0.219 106 A C 2.255 179.869 177.584 0.051 0.000 1.169 106 A CA 1.472 53.542 52.037 0.056 0.000 0.635 106 A CB -0.838 18.220 19.000 0.098 0.000 0.810 106 A HN 0.539 nan 8.150 nan 0.000 0.446 107 H N -0.044 119.044 119.070 0.030 0.000 2.265 107 H HA -0.184 4.372 4.556 0.000 0.000 0.295 107 H C 2.146 177.449 175.328 -0.041 0.000 1.084 107 H CA 2.272 58.297 56.048 -0.038 0.000 1.261 107 H CB -0.074 29.663 29.762 -0.042 0.000 1.360 107 H HN 0.505 nan 8.280 nan 0.000 0.487 108 K N 0.100 120.434 120.400 -0.110 0.000 2.062 108 K HA -0.006 4.314 4.320 0.000 0.000 0.205 108 K C 2.417 178.944 176.600 -0.122 0.000 1.051 108 K CA 0.963 57.150 56.287 -0.167 0.000 0.941 108 K CB -0.118 32.368 32.500 -0.024 0.000 0.719 108 K HN 0.291 nan 8.250 nan 0.000 0.440 109 A N 0.509 123.285 122.820 -0.074 0.000 1.877 109 A HA -0.071 4.249 4.320 0.000 0.000 0.216 109 A C 1.788 179.312 177.584 -0.101 0.000 1.186 109 A CA 1.419 53.411 52.037 -0.074 0.000 0.620 109 A CB -0.254 18.709 19.000 -0.062 0.000 0.822 109 A HN 0.331 nan 8.150 nan 0.000 0.443 110 L N -2.117 119.023 121.223 -0.138 0.000 2.817 110 L HA 0.158 4.498 4.340 0.000 0.000 0.248 110 L C 0.237 177.074 176.870 -0.056 0.000 1.133 110 L CA -0.213 54.539 54.840 -0.146 0.000 0.935 110 L CB 0.919 42.722 42.059 -0.428 0.000 1.266 110 L HN 0.316 nan 8.230 nan 0.000 0.535 111 c N -0.228 118.300 118.600 -0.119 0.000 2.557 111 c HA 0.230 4.800 4.570 0.000 0.000 0.281 111 c C 1.687 175.672 174.090 -0.176 0.000 1.490 111 c CA -0.253 56.001 56.329 -0.125 0.000 1.771 111 c CB -1.145 41.253 42.510 -0.187 0.000 2.887 111 c HN 0.481 nan 8.230 nan 0.000 0.527 112 S N -0.184 115.440 115.700 -0.125 0.000 2.650 112 S HA 0.232 4.702 4.470 0.000 0.000 0.240 112 S C -0.087 174.497 174.600 -0.026 0.000 1.007 112 S CA -0.341 57.791 58.200 -0.113 0.000 0.984 112 S CB -0.135 62.984 63.200 -0.135 0.000 0.910 112 S HN 0.852 nan 8.310 nan 0.000 0.509 113 E N 0.372 120.587 120.200 0.025 0.000 2.430 113 E HA 0.513 4.863 4.350 0.000 0.000 0.279 113 E C -1.211 175.449 176.600 0.101 0.000 1.003 113 E CA -1.338 55.091 56.400 0.049 0.000 0.801 113 E CB 0.481 30.200 29.700 0.032 0.000 1.313 113 E HN -0.071 nan 8.360 nan 0.000 0.459 114 K N 0.937 121.385 120.400 0.079 0.000 3.071 114 K HA -0.206 4.114 4.320 0.000 0.000 0.262 114 K C 0.689 177.376 176.600 0.145 0.000 0.977 114 K CA 0.638 56.971 56.287 0.077 0.000 0.721 114 K CB -1.506 31.029 32.500 0.058 0.000 1.293 114 K HN 0.582 nan 8.250 nan 0.000 0.475 115 L N 0.020 121.346 121.223 0.173 0.000 2.275 115 L HA -0.155 4.185 4.340 0.000 0.000 0.215 115 L C 1.854 178.866 176.870 0.237 0.000 1.119 115 L CA 0.909 55.920 54.840 0.284 0.000 0.790 115 L CB -0.133 42.040 42.059 0.190 0.000 0.919 115 L HN 0.281 nan 8.230 nan 0.000 0.443 116 D N 0.085 120.548 120.400 0.106 0.000 2.218 116 D HA -0.211 4.429 4.640 0.000 0.000 0.204 116 D C 2.158 178.446 176.300 -0.020 0.000 0.976 116 D CA 1.040 55.072 54.000 0.055 0.000 0.853 116 D CB 0.020 40.831 40.800 0.018 0.000 0.939 116 D HN 0.566 nan 8.370 nan 0.000 0.481 117 Q N -0.848 118.868 119.800 -0.140 0.000 2.437 117 Q HA -0.130 4.210 4.340 0.000 0.000 0.210 117 Q C 1.060 176.765 176.000 -0.492 0.000 0.972 117 Q CA 0.757 56.340 55.803 -0.366 0.000 0.903 117 Q CB -0.527 27.887 28.738 -0.540 0.000 0.967 117 Q HN 0.351 nan 8.270 nan 0.000 0.486 118 W N 1.101 122.433 121.300 0.053 0.000 3.330 118 W HA 0.394 5.054 4.660 0.000 0.000 0.348 118 W C 0.116 176.752 176.519 0.195 0.000 1.205 118 W CA -0.783 56.628 57.345 0.110 0.000 1.841 118 W CB 0.499 30.039 29.460 0.133 0.000 1.084 118 W HN 0.039 nan 8.180 nan 0.000 0.665 119 L N 0.108 121.459 121.223 0.213 0.000 2.399 119 L HA 0.414 4.754 4.340 0.000 0.000 0.265 119 L C -0.172 176.597 176.870 -0.169 0.000 1.089 119 L CA -0.376 54.535 54.840 0.119 0.000 0.802 119 L CB 1.090 43.187 42.059 0.064 0.000 1.180 119 L HN -0.215 nan 8.230 nan 0.000 0.454 120 c N 2.143 120.407 118.600 -0.561 0.000 2.441 120 c HA 0.560 5.130 4.570 0.000 0.000 0.318 120 c C 0.754 174.605 174.090 -0.399 0.000 1.222 120 c CA -0.749 55.242 56.329 -0.562 0.000 1.474 120 c CB 1.070 43.057 42.510 -0.870 0.000 2.125 120 c HN 0.954 nan 8.230 nan 0.000 0.479 121 E N 0.000 120.059 120.200 -0.234 0.000 2.725 121 E HA 0.000 4.350 4.350 0.000 0.000 0.291 121 E CA 0.000 56.307 56.400 -0.155 0.000 0.976 121 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440