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 2icf_1_S DATA FIRST_RESID 0 DATA SEQUENCE GRPILEVPES VTGPWKGDVN LPcTYDPLQG YTQVLVKWLV QRGSDPVTIF DATA SEQUENCE LRDSSGDHIQ QAKYQGRLHV SHKVPGDVSL QLSTLEMDDR SHYTcEVTWQ DATA SEQUENCE TPDGNQVVRD KITELRVQK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.768 174.900 -0.220 0.000 0.946 0 G CA 0.000 45.024 45.100 -0.126 0.000 0.502 1 R N 1.214 121.569 120.500 -0.243 0.000 2.939 1 R HA 0.763 5.103 4.340 -0.000 0.000 0.254 1 R C -3.101 172.949 176.300 -0.416 0.000 1.123 1 R CA -1.580 54.295 56.100 -0.374 0.000 1.020 1 R CB 0.738 30.914 30.300 -0.206 0.000 1.206 1 R HN 0.348 nan 8.270 nan 0.000 0.491 2 P HA 0.499 nan 4.420 nan 0.000 0.284 2 P C -0.978 176.147 177.300 -0.292 0.000 1.258 2 P CA -0.602 62.181 63.100 -0.528 0.000 0.824 2 P CB 0.741 31.794 31.700 -1.078 0.000 1.038 3 I N 0.097 120.598 120.570 -0.115 0.000 2.802 3 I HA 0.374 4.544 4.170 -0.000 0.000 0.298 3 I C -0.613 175.560 176.117 0.093 0.000 1.176 3 I CA -0.867 60.428 61.300 -0.009 0.000 1.025 3 I CB 1.342 39.334 38.000 -0.013 0.000 1.243 3 I HN 0.094 nan 8.210 nan 0.000 0.424 4 L N 3.702 124.998 121.223 0.121 0.000 2.276 4 L HA 0.403 4.743 4.340 -0.000 0.000 0.286 4 L C 0.075 177.014 176.870 0.114 0.000 1.061 4 L CA -0.238 54.701 54.840 0.164 0.000 0.807 4 L CB 0.620 42.762 42.059 0.137 0.000 1.177 4 L HN 0.596 nan 8.230 nan 0.000 0.429 5 E N 3.291 123.564 120.200 0.121 0.000 1.892 5 E HA 0.198 4.548 4.350 -0.000 0.000 0.271 5 E C -0.978 175.675 176.600 0.088 0.000 1.146 5 E CA -0.181 56.270 56.400 0.085 0.000 1.096 5 E CB 0.535 30.277 29.700 0.071 0.000 1.155 5 E HN 0.225 nan 8.360 nan 0.000 0.458 6 V N 3.853 123.818 119.914 0.085 0.000 2.384 6 V HA 0.315 4.435 4.120 -0.000 0.000 0.287 6 V C -1.972 174.173 176.094 0.086 0.000 1.020 6 V CA -2.072 60.286 62.300 0.096 0.000 0.850 6 V CB 1.333 33.213 31.823 0.095 0.000 0.987 6 V HN 0.437 nan 8.190 nan 0.000 0.436 7 P HA 0.259 nan 4.420 nan 0.000 0.277 7 P C 0.740 178.091 177.300 0.085 0.000 1.240 7 P CA -0.365 62.778 63.100 0.072 0.000 0.798 7 P CB 1.228 32.964 31.700 0.059 0.000 0.979 8 E N 0.615 120.860 120.200 0.075 0.000 2.006 8 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 8 E C 0.025 176.681 176.600 0.093 0.000 0.993 8 E CA 0.964 57.416 56.400 0.087 0.000 0.808 8 E CB 0.022 29.764 29.700 0.071 0.000 0.764 8 E HN 0.371 nan 8.360 nan 0.000 0.449 9 S N 0.314 116.054 115.700 0.067 0.000 2.498 9 S HA 0.442 4.912 4.470 -0.000 0.000 0.317 9 S C -0.967 173.655 174.600 0.037 0.000 1.090 9 S CA -0.815 57.416 58.200 0.051 0.000 1.089 9 S CB 1.456 64.681 63.200 0.040 0.000 0.997 9 S HN 0.067 nan 8.310 nan 0.000 0.470 10 V N 4.662 124.592 119.914 0.028 0.000 2.487 10 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 10 V C 0.022 176.114 176.094 -0.003 0.000 1.028 10 V CA -0.753 61.553 62.300 0.010 0.000 0.860 10 V CB 1.636 33.460 31.823 0.002 0.000 0.991 10 V HN 0.890 nan 8.190 nan 0.000 0.427 11 T N 2.928 117.479 114.554 -0.004 0.000 2.867 11 T HA 0.811 5.161 4.350 -0.000 0.000 0.282 11 T C 0.281 174.977 174.700 -0.008 0.000 1.000 11 T CA -0.421 61.676 62.100 -0.005 0.000 1.042 11 T CB 1.793 70.661 68.868 -0.000 0.000 0.973 11 T HN 1.127 nan 8.240 nan 0.000 0.465 12 G N 2.540 111.338 108.800 -0.002 0.000 2.733 12 G HA2 0.673 4.633 3.960 -0.000 0.000 0.297 12 G HA3 0.673 4.633 3.960 -0.000 0.000 0.297 12 G C -3.198 171.721 174.900 0.032 0.000 1.422 12 G CA -1.322 43.779 45.100 0.002 0.000 0.942 12 G HN 0.471 nan 8.290 nan 0.000 0.510 13 P HA 0.220 nan 4.420 nan 0.000 0.275 13 P C -0.826 176.573 177.300 0.166 0.000 1.266 13 P CA -0.616 62.539 63.100 0.091 0.000 0.793 13 P CB 1.084 32.823 31.700 0.066 0.000 1.074 14 W N 2.130 123.419 121.300 -0.018 0.000 2.311 14 W HA 0.193 4.853 4.660 -0.000 0.000 0.310 14 W C 0.626 177.135 176.519 -0.018 0.000 1.274 14 W CA -0.278 57.057 57.345 -0.016 0.000 1.215 14 W CB -0.340 29.113 29.460 -0.012 0.000 1.227 14 W HN 0.518 nan 8.180 nan 0.000 0.523 15 K N 2.686 123.019 120.400 -0.111 0.000 3.129 15 K HA -0.188 4.132 4.320 -0.000 0.000 0.273 15 K C 0.307 176.837 176.600 -0.117 0.000 1.123 15 K CA 0.934 57.081 56.287 -0.234 0.000 0.800 15 K CB -1.554 30.646 32.500 -0.500 0.000 1.238 15 K HN 0.689 nan 8.250 nan 0.000 0.492 16 G N -0.132 108.643 108.800 -0.042 0.000 3.105 16 G HA2 0.540 4.500 3.960 -0.000 0.000 0.277 16 G HA3 0.540 4.500 3.960 -0.000 0.000 0.277 16 G C -0.953 173.927 174.900 -0.033 0.000 1.375 16 G CA -0.653 44.424 45.100 -0.038 0.000 0.962 16 G HN 0.026 nan 8.290 nan 0.000 0.541 17 D N -1.274 119.100 120.400 -0.044 0.000 2.437 17 D HA 0.681 5.321 4.640 -0.000 0.000 0.259 17 D C -0.404 175.859 176.300 -0.062 0.000 1.118 17 D CA -0.377 53.588 54.000 -0.059 0.000 1.017 17 D CB 2.225 42.982 40.800 -0.072 0.000 1.120 17 D HN 0.320 nan 8.370 nan 0.000 0.541 18 V N 0.308 120.170 119.914 -0.087 0.000 3.236 18 V HA 0.244 4.364 4.120 -0.000 0.000 0.287 18 V C -1.766 174.251 176.094 -0.130 0.000 1.491 18 V CA -0.807 61.436 62.300 -0.094 0.000 1.037 18 V CB 2.528 34.299 31.823 -0.087 0.000 1.160 18 V HN 0.440 nan 8.190 nan 0.000 0.453 19 N N 4.003 122.635 118.700 -0.113 0.000 2.707 19 N HA 0.434 5.174 4.740 -0.000 0.000 0.235 19 N C -0.640 174.803 175.510 -0.111 0.000 1.028 19 N CA -0.224 52.751 53.050 -0.124 0.000 0.906 19 N CB 1.072 39.507 38.487 -0.086 0.000 1.131 19 N HN 0.573 nan 8.380 nan 0.000 0.509 20 L N 4.034 125.148 121.223 -0.181 0.000 2.536 20 L HA 0.200 4.540 4.340 -0.000 0.000 0.282 20 L C -1.919 174.984 176.870 0.054 0.000 1.147 20 L CA -1.231 53.542 54.840 -0.111 0.000 0.936 20 L CB -0.321 41.567 42.059 -0.286 0.000 1.279 20 L HN 0.085 nan 8.230 nan 0.000 0.461 21 P HA 0.146 nan 4.420 nan 0.000 0.274 21 P C -0.678 176.757 177.300 0.224 0.000 1.231 21 P CA -0.478 62.694 63.100 0.121 0.000 0.790 21 P CB 1.185 32.928 31.700 0.070 0.000 0.951 22 c N 2.421 121.150 118.600 0.215 0.000 2.947 22 c HA 0.647 5.216 4.570 -0.000 0.000 0.401 22 c C -0.877 173.309 174.090 0.160 0.000 1.019 22 c CA 0.189 56.635 56.329 0.195 0.000 1.230 22 c CB -0.062 42.568 42.510 0.200 0.000 1.644 22 c HN 0.827 nan 8.230 nan 0.000 0.523 23 T N 2.928 117.577 114.554 0.158 0.000 2.812 23 T HA 0.884 5.233 4.350 -0.000 0.000 0.294 23 T C -0.836 174.025 174.700 0.268 0.000 1.159 23 T CA -0.393 61.769 62.100 0.104 0.000 1.008 23 T CB 1.626 70.516 68.868 0.037 0.000 1.289 23 T HN 1.203 nan 8.240 nan 0.000 0.514 24 Y N -1.806 118.569 120.300 0.126 0.000 3.097 24 Y HA 0.830 5.380 4.550 -0.000 0.000 0.291 24 Y C -1.839 174.109 175.900 0.081 0.000 1.799 24 Y CA -1.179 56.999 58.100 0.131 0.000 1.074 24 Y CB 0.663 39.285 38.460 0.270 0.000 1.789 24 Y HN 0.587 nan 8.280 nan 0.000 0.446 25 D N 1.111 121.679 120.400 0.281 0.000 2.386 25 D HA 0.398 5.037 4.640 -0.000 0.000 0.247 25 D C -2.990 173.421 176.300 0.185 0.000 1.336 25 D CA -1.554 52.524 54.000 0.129 0.000 0.976 25 D CB 1.652 42.481 40.800 0.048 0.000 1.257 25 D HN 0.274 nan 8.370 nan 0.000 0.570 26 P HA 0.032 nan 4.420 nan 0.000 0.263 26 P C -0.337 177.010 177.300 0.078 0.000 1.168 26 P CA 0.381 63.638 63.100 0.261 0.000 0.759 26 P CB 0.662 32.495 31.700 0.222 0.000 0.782 27 L N 1.898 123.125 121.223 0.008 0.000 2.271 27 L HA 0.379 4.719 4.340 -0.000 0.000 0.265 27 L C 0.762 177.669 176.870 0.061 0.000 1.013 27 L CA -1.012 53.778 54.840 -0.084 0.000 0.820 27 L CB 0.909 42.721 42.059 -0.412 0.000 1.352 27 L HN 0.191 nan 8.230 nan 0.000 0.443 28 Q N 1.169 121.005 119.800 0.061 0.000 2.664 28 Q HA 0.254 4.594 4.340 -0.000 0.000 0.223 28 Q C 0.524 176.611 176.000 0.145 0.000 1.298 28 Q CA 0.543 56.403 55.803 0.095 0.000 0.965 28 Q CB 0.536 29.308 28.738 0.056 0.000 1.510 28 Q HN 0.976 nan 8.270 nan 0.000 0.567 29 G N 1.042 109.947 108.800 0.176 0.000 2.480 29 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.193 29 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.193 29 G C -0.331 174.673 174.900 0.173 0.000 1.004 29 G CA -0.774 44.416 45.100 0.150 0.000 0.696 29 G HN 0.490 nan 8.290 nan 0.000 0.478 30 Y N 3.893 124.230 120.300 0.061 0.000 2.601 30 Y HA 0.374 4.924 4.550 -0.000 0.000 0.350 30 Y C 1.066 177.141 175.900 0.293 0.000 1.230 30 Y CA 0.935 59.102 58.100 0.111 0.000 1.733 30 Y CB -0.337 38.075 38.460 -0.081 0.000 1.497 30 Y HN 0.141 nan 8.280 nan 0.000 0.472 31 T N 2.090 116.811 114.554 0.278 0.000 2.743 31 T HA 0.148 4.498 4.350 -0.000 0.000 0.293 31 T C -0.129 174.688 174.700 0.196 0.000 0.945 31 T CA -0.989 61.247 62.100 0.226 0.000 1.030 31 T CB 1.073 70.011 68.868 0.116 0.000 0.912 31 T HN 0.544 nan 8.240 nan 0.000 0.483 32 Q N 2.480 122.365 119.800 0.143 0.000 2.313 32 Q HA 0.285 4.625 4.340 -0.000 0.000 0.266 32 Q C 0.417 176.377 176.000 -0.067 0.000 0.989 32 Q CA -0.350 55.388 55.803 -0.108 0.000 0.890 32 Q CB 0.768 29.439 28.738 -0.111 0.000 1.200 32 Q HN 0.745 nan 8.270 nan 0.000 0.396 33 V N 1.756 121.599 119.914 -0.119 0.000 3.426 33 V HA 0.394 4.514 4.120 -0.000 0.000 0.279 33 V C -0.482 175.566 176.094 -0.077 0.000 1.544 33 V CA -0.323 61.939 62.300 -0.064 0.000 1.017 33 V CB 0.896 32.699 31.823 -0.035 0.000 0.821 33 V HN 0.518 nan 8.190 nan 0.000 0.432 34 L N 1.198 122.342 121.223 -0.131 0.000 2.639 34 L HA 0.707 5.046 4.340 -0.000 0.000 0.264 34 L C -1.241 175.549 176.870 -0.134 0.000 0.948 34 L CA -0.250 54.528 54.840 -0.103 0.000 0.912 34 L CB 2.188 44.197 42.059 -0.084 0.000 1.294 34 L HN -0.038 nan 8.230 nan 0.000 0.412 35 V N 5.177 125.065 119.914 -0.043 0.000 2.293 35 V HA 0.464 4.584 4.120 -0.000 0.000 0.275 35 V C -0.016 176.143 176.094 0.108 0.000 1.021 35 V CA -0.670 61.634 62.300 0.006 0.000 0.815 35 V CB 1.118 33.032 31.823 0.153 0.000 1.025 35 V HN 0.632 nan 8.190 nan 0.000 0.448 36 K N 3.815 124.211 120.400 -0.005 0.000 2.156 36 K HA 0.458 4.778 4.320 -0.000 0.000 0.271 36 K C -1.243 175.354 176.600 -0.004 0.000 0.995 36 K CA -0.399 55.926 56.287 0.064 0.000 0.890 36 K CB 1.769 34.269 32.500 -0.000 0.000 1.073 36 K HN 0.515 nan 8.250 nan 0.000 0.454 37 W N 3.540 124.963 121.300 0.206 0.000 2.376 37 W HA 0.317 4.977 4.660 -0.000 0.000 0.312 37 W C -1.053 175.529 176.519 0.105 0.000 1.060 37 W CA -0.641 56.792 57.345 0.147 0.000 1.221 37 W CB 0.872 30.408 29.460 0.127 0.000 1.281 37 W HN 0.237 nan 8.180 nan 0.000 0.456 38 L N 5.130 126.505 121.223 0.253 0.000 2.318 38 L HA 0.383 4.723 4.340 -0.000 0.000 0.277 38 L C 0.023 176.947 176.870 0.089 0.000 1.008 38 L CA -0.699 54.222 54.840 0.134 0.000 0.846 38 L CB 0.825 42.919 42.059 0.058 0.000 1.220 38 L HN 0.161 nan 8.230 nan 0.000 0.423 39 V N 3.458 123.364 119.914 -0.014 0.000 2.686 39 V HA 0.232 4.352 4.120 -0.000 0.000 0.295 39 V C 0.125 176.127 176.094 -0.152 0.000 1.055 39 V CA -0.036 62.078 62.300 -0.311 0.000 1.050 39 V CB 1.603 33.199 31.823 -0.379 0.000 0.984 39 V HN 0.946 nan 8.190 nan 0.000 0.482 40 Q N 5.730 125.429 119.800 -0.168 0.000 2.571 40 Q HA 0.371 4.711 4.340 -0.000 0.000 0.243 40 Q C 0.641 176.631 176.000 -0.017 0.000 1.055 40 Q CA -0.644 55.134 55.803 -0.042 0.000 0.815 40 Q CB 0.620 29.363 28.738 0.008 0.000 1.151 40 Q HN 0.724 nan 8.270 nan 0.000 0.519 41 R N 1.167 121.659 120.500 -0.013 0.000 2.056 41 R HA 0.071 4.411 4.340 -0.000 0.000 0.227 41 R C 1.090 177.405 176.300 0.026 0.000 1.149 41 R CA 1.345 57.452 56.100 0.012 0.000 0.937 41 R CB -0.615 29.697 30.300 0.019 0.000 0.835 41 R HN 0.609 nan 8.270 nan 0.000 0.430 42 G N -0.745 108.067 108.800 0.019 0.000 2.735 42 G HA2 0.018 3.978 3.960 -0.000 0.000 0.192 42 G HA3 0.018 3.978 3.960 -0.000 0.000 0.192 42 G C 0.701 175.610 174.900 0.014 0.000 1.547 42 G CA -0.102 45.009 45.100 0.018 0.000 1.080 42 G HN 0.240 nan 8.290 nan 0.000 0.569 43 S N 0.283 115.987 115.700 0.007 0.000 2.556 43 S HA 0.205 4.675 4.470 -0.000 0.000 0.216 43 S C -0.343 174.255 174.600 -0.003 0.000 0.970 43 S CA -0.020 58.181 58.200 -0.000 0.000 0.912 43 S CB 0.022 63.221 63.200 -0.001 0.000 0.790 43 S HN 0.435 nan 8.310 nan 0.000 0.504 44 D N 2.052 122.452 120.400 0.001 0.000 2.342 44 D HA 0.445 5.085 4.640 -0.000 0.000 0.243 44 D C -2.603 173.699 176.300 0.003 0.000 1.019 44 D CA -1.613 52.388 54.000 0.001 0.000 0.864 44 D CB 1.458 42.260 40.800 0.003 0.000 1.315 44 D HN 0.029 nan 8.370 nan 0.000 0.468 45 P HA 0.391 nan 4.420 nan 0.000 0.287 45 P C -0.870 176.437 177.300 0.012 0.000 1.270 45 P CA -0.614 62.489 63.100 0.004 0.000 0.844 45 P CB 1.458 33.160 31.700 0.003 0.000 1.068 46 V N -2.398 117.527 119.914 0.019 0.000 2.925 46 V HA 0.518 4.638 4.120 -0.000 0.000 0.311 46 V C -0.182 175.941 176.094 0.049 0.000 1.104 46 V CA -0.740 61.580 62.300 0.033 0.000 0.954 46 V CB 1.288 33.136 31.823 0.043 0.000 1.022 46 V HN 0.469 nan 8.190 nan 0.000 0.427 47 T N 4.432 119.016 114.554 0.051 0.000 2.853 47 T HA 0.417 4.766 4.350 -0.000 0.000 0.298 47 T C 1.094 175.848 174.700 0.091 0.000 0.978 47 T CA 1.007 63.148 62.100 0.068 0.000 1.152 47 T CB 0.410 69.303 68.868 0.042 0.000 0.914 47 T HN 0.956 nan 8.240 nan 0.000 0.539 48 I N -0.626 120.017 120.570 0.122 0.000 4.471 48 I HA 0.569 4.739 4.170 -0.000 0.000 0.326 48 I C 0.054 176.276 176.117 0.176 0.000 1.300 48 I CA -0.335 61.023 61.300 0.096 0.000 1.237 48 I CB 0.484 38.429 38.000 -0.092 0.000 1.195 48 I HN 0.419 nan 8.210 nan 0.000 0.427 49 F N 1.806 121.815 119.950 0.097 0.000 2.611 49 F HA 0.850 5.377 4.527 -0.000 0.000 0.324 49 F C -1.473 174.406 175.800 0.132 0.000 1.061 49 F CA -1.255 56.820 58.000 0.124 0.000 0.954 49 F CB 2.180 41.295 39.000 0.193 0.000 1.301 49 F HN -0.117 nan 8.300 nan 0.000 0.482 50 L N 3.331 124.063 121.223 -0.818 0.000 2.592 50 L HA 0.516 4.856 4.340 -0.000 0.000 0.258 50 L C -1.607 174.885 176.870 -0.631 0.000 0.926 50 L CA -0.366 54.212 54.840 -0.437 0.000 0.885 50 L CB 2.031 43.971 42.059 -0.199 0.000 1.380 50 L HN 0.734 nan 8.230 nan 0.000 0.415 51 R N 2.112 122.473 120.500 -0.231 0.000 2.538 51 R HA 0.616 4.956 4.340 -0.000 0.000 0.292 51 R C -1.653 174.634 176.300 -0.022 0.000 1.008 51 R CA -0.362 55.677 56.100 -0.101 0.000 0.896 51 R CB 1.445 31.806 30.300 0.102 0.000 1.187 51 R HN 0.811 nan 8.270 nan 0.000 0.440 52 D N 0.893 121.296 120.400 0.006 0.000 3.096 52 D HA 0.120 4.760 4.640 -0.000 0.000 0.277 52 D C 0.627 176.938 176.300 0.018 0.000 1.256 52 D CA -0.219 53.786 54.000 0.008 0.000 1.044 52 D CB 0.058 40.859 40.800 0.002 0.000 1.318 52 D HN 0.256 nan 8.370 nan 0.000 0.622 53 S N -0.995 114.715 115.700 0.016 0.000 2.469 53 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 53 S C 1.096 175.710 174.600 0.024 0.000 0.998 53 S CA 0.884 59.094 58.200 0.017 0.000 0.957 53 S CB -0.830 62.376 63.200 0.011 0.000 0.764 53 S HN 0.718 nan 8.310 nan 0.000 0.514 54 S N 0.228 115.956 115.700 0.047 0.000 2.384 54 S HA 0.643 5.113 4.470 -0.000 0.000 0.227 54 S C 0.730 175.329 174.600 -0.001 0.000 1.257 54 S CA -0.186 58.046 58.200 0.053 0.000 1.249 54 S CB -0.240 63.026 63.200 0.109 0.000 1.018 54 S HN 1.342 nan 8.310 nan 0.000 0.478 55 G N 2.101 110.872 108.800 -0.047 0.000 2.645 55 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.239 55 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.239 55 G C -0.957 173.800 174.900 -0.238 0.000 1.331 55 G CA -0.063 44.962 45.100 -0.125 0.000 0.890 55 G HN 0.623 nan 8.290 nan 0.000 0.572 56 D N 0.851 121.086 120.400 -0.275 0.000 2.357 56 D HA 0.613 5.253 4.640 -0.000 0.000 0.242 56 D C 0.443 176.354 176.300 -0.649 0.000 1.153 56 D CA 0.449 54.243 54.000 -0.344 0.000 0.918 56 D CB 0.404 41.222 40.800 0.030 0.000 1.181 56 D HN 0.510 nan 8.370 nan 0.000 0.435 57 H N 0.610 119.443 119.070 -0.395 0.000 3.093 57 H HA 0.257 4.813 4.556 -0.000 0.000 0.311 57 H C -0.674 174.540 175.328 -0.190 0.000 1.294 57 H CA -0.407 55.504 56.048 -0.229 0.000 1.628 57 H CB 0.056 29.696 29.762 -0.202 0.000 1.874 57 H HN 0.217 nan 8.280 nan 0.000 0.574 58 I N 2.446 123.043 120.570 0.046 0.000 2.474 58 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 58 I C 1.273 177.450 176.117 0.101 0.000 1.048 58 I CA 0.152 61.515 61.300 0.105 0.000 1.383 58 I CB 1.010 39.099 38.000 0.148 0.000 1.412 58 I HN 0.423 nan 8.210 nan 0.000 0.531 59 Q N 4.593 124.460 119.800 0.111 0.000 2.164 59 Q HA 0.266 4.606 4.340 -0.000 0.000 0.226 59 Q C -0.519 175.554 176.000 0.122 0.000 0.813 59 Q CA 0.087 55.945 55.803 0.091 0.000 0.978 59 Q CB 1.355 30.129 28.738 0.060 0.000 1.149 59 Q HN 0.655 nan 8.270 nan 0.000 0.489 60 Q N -0.385 119.531 119.800 0.193 0.000 2.323 60 Q HA 0.524 4.864 4.340 -0.000 0.000 0.271 60 Q C 0.001 176.123 176.000 0.204 0.000 1.048 60 Q CA -0.241 55.688 55.803 0.209 0.000 0.792 60 Q CB 2.116 31.030 28.738 0.293 0.000 1.280 60 Q HN 0.066 nan 8.270 nan 0.000 0.441 61 A N 3.003 125.889 122.820 0.110 0.000 1.933 61 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 61 A C 1.753 179.359 177.584 0.038 0.000 1.175 61 A CA 1.805 53.886 52.037 0.074 0.000 0.628 61 A CB -0.357 18.668 19.000 0.042 0.000 0.814 61 A HN 0.783 nan 8.150 nan 0.000 0.444 62 K N -1.875 118.505 120.400 -0.032 0.000 2.589 62 K HA -0.122 4.198 4.320 -0.000 0.000 0.195 62 K C 0.960 177.357 176.600 -0.338 0.000 1.040 62 K CA 1.590 57.768 56.287 -0.183 0.000 0.950 62 K CB -0.409 31.935 32.500 -0.260 0.000 0.781 62 K HN 0.555 nan 8.250 nan 0.000 0.486 63 Y N 0.703 121.043 120.300 0.066 0.000 2.594 63 Y HA 0.154 4.704 4.550 -0.000 0.000 0.283 63 Y C 0.278 176.211 175.900 0.055 0.000 1.140 63 Y CA -0.484 57.657 58.100 0.068 0.000 1.261 63 Y CB -0.047 38.468 38.460 0.091 0.000 1.358 63 Y HN -0.045 nan 8.280 nan 0.000 0.513 64 Q N 1.154 121.074 119.800 0.200 0.000 3.834 64 Q HA -0.131 4.209 4.340 -0.000 0.000 0.400 64 Q C 1.132 177.188 176.000 0.093 0.000 1.021 64 Q CA 1.344 57.219 55.803 0.120 0.000 1.277 64 Q CB -0.486 28.302 28.738 0.083 0.000 1.112 64 Q HN 0.816 nan 8.270 nan 0.000 0.497 65 G N 2.978 111.823 108.800 0.075 0.000 2.176 65 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.253 65 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.253 65 G C 0.719 175.717 174.900 0.164 0.000 0.979 65 G CA 0.413 45.570 45.100 0.095 0.000 0.641 65 G HN 0.640 nan 8.290 nan 0.000 0.530 66 R N -0.870 119.723 120.500 0.155 0.000 2.282 66 R HA 0.366 4.706 4.340 -0.000 0.000 0.195 66 R C 0.879 177.287 176.300 0.179 0.000 0.909 66 R CA 0.159 56.353 56.100 0.157 0.000 1.039 66 R CB 0.606 30.985 30.300 0.133 0.000 1.015 66 R HN 0.416 nan 8.270 nan 0.000 0.513 67 L N 2.329 123.647 121.223 0.158 0.000 2.356 67 L HA 0.294 4.634 4.340 -0.000 0.000 0.264 67 L C -0.960 175.898 176.870 -0.019 0.000 1.029 67 L CA -0.382 54.477 54.840 0.033 0.000 0.897 67 L CB 0.580 42.630 42.059 -0.015 0.000 1.256 67 L HN 0.094 nan 8.230 nan 0.000 0.444 68 H N 4.216 123.220 119.070 -0.111 0.000 2.724 68 H HA 0.235 4.791 4.556 -0.000 0.000 0.278 68 H C -0.219 174.986 175.328 -0.206 0.000 1.159 68 H CA -0.828 55.172 56.048 -0.080 0.000 1.254 68 H CB 1.227 30.972 29.762 -0.027 0.000 1.412 68 H HN 0.265 nan 8.280 nan 0.000 0.488 69 V N 2.804 122.563 119.914 -0.259 0.000 2.843 69 V HA -0.072 4.048 4.120 -0.000 0.000 0.305 69 V C 0.765 176.757 176.094 -0.169 0.000 1.065 69 V CA 0.062 62.143 62.300 -0.366 0.000 1.116 69 V CB 1.178 32.558 31.823 -0.738 0.000 0.968 69 V HN 0.718 nan 8.190 nan 0.000 0.487 70 S N 2.997 118.587 115.700 -0.183 0.000 2.448 70 S HA 0.259 4.729 4.470 -0.000 0.000 0.279 70 S C 0.479 174.978 174.600 -0.168 0.000 1.195 70 S CA -0.433 57.608 58.200 -0.265 0.000 1.051 70 S CB 0.220 63.311 63.200 -0.182 0.000 0.948 70 S HN 0.975 nan 8.310 nan 0.000 0.493 71 H N 1.882 120.963 119.070 0.018 0.000 2.695 71 H HA 0.353 4.908 4.556 -0.000 0.000 0.267 71 H C 1.325 176.669 175.328 0.026 0.000 0.973 71 H CA -0.070 56.000 56.048 0.037 0.000 1.223 71 H CB -0.129 29.665 29.762 0.053 0.000 1.442 71 H HN 0.377 nan 8.280 nan 0.000 0.478 72 K N 1.077 121.581 120.400 0.173 0.000 2.209 72 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 72 K C -0.066 176.569 176.600 0.057 0.000 1.048 72 K CA 0.738 57.106 56.287 0.136 0.000 0.940 72 K CB 0.292 32.854 32.500 0.103 0.000 0.729 72 K HN 0.096 nan 8.250 nan 0.000 0.451 73 V N 3.504 123.428 119.914 0.017 0.000 2.432 73 V HA 0.136 4.256 4.120 -0.000 0.000 0.275 73 V C -2.287 173.795 176.094 -0.020 0.000 1.043 73 V CA -1.998 60.296 62.300 -0.009 0.000 0.925 73 V CB 1.031 32.832 31.823 -0.036 0.000 0.985 73 V HN 0.055 nan 8.190 nan 0.000 0.466 74 P HA 0.260 nan 4.420 nan 0.000 0.267 74 P C 0.801 178.001 177.300 -0.166 0.000 1.205 74 P CA 0.895 63.971 63.100 -0.040 0.000 0.765 74 P CB 0.604 32.309 31.700 0.008 0.000 0.828 75 G N 1.234 109.799 108.800 -0.391 0.000 2.137 75 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.237 75 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.237 75 G C -0.320 174.221 174.900 -0.598 0.000 1.002 75 G CA 0.074 44.626 45.100 -0.912 0.000 0.702 75 G HN 0.704 nan 8.290 nan 0.000 0.515 76 D N -0.738 119.471 120.400 -0.319 0.000 2.787 76 D HA 0.599 5.239 4.640 -0.000 0.000 0.246 76 D C 0.408 176.703 176.300 -0.009 0.000 1.150 76 D CA 0.002 53.931 54.000 -0.118 0.000 0.864 76 D CB 1.943 42.697 40.800 -0.077 0.000 1.481 76 D HN 0.751 nan 8.370 nan 0.000 0.509 77 V N 0.703 120.668 119.914 0.084 0.000 2.864 77 V HA 0.433 4.553 4.120 -0.000 0.000 0.378 77 V C -0.034 176.225 176.094 0.276 0.000 1.346 77 V CA -0.738 61.669 62.300 0.178 0.000 1.328 77 V CB 0.056 32.008 31.823 0.215 0.000 1.361 77 V HN 0.376 nan 8.190 nan 0.000 0.641 78 S N 2.037 117.812 115.700 0.125 0.000 2.549 78 S HA 0.497 4.967 4.470 -0.000 0.000 0.283 78 S C -0.097 174.424 174.600 -0.131 0.000 1.320 78 S CA -0.071 58.172 58.200 0.072 0.000 1.058 78 S CB 1.430 64.624 63.200 -0.010 0.000 0.882 78 S HN 0.573 nan 8.310 nan 0.000 0.498 79 L N 4.989 125.986 121.223 -0.377 0.000 2.387 79 L HA 0.186 4.526 4.340 -0.000 0.000 0.267 79 L C 0.344 176.930 176.870 -0.473 0.000 1.197 79 L CA 0.182 54.573 54.840 -0.749 0.000 1.070 79 L CB -0.575 40.554 42.059 -1.550 0.000 1.349 79 L HN 0.618 nan 8.230 nan 0.000 0.422 80 Q N 2.857 122.469 119.800 -0.313 0.000 2.414 80 Q HA 0.293 4.633 4.340 -0.000 0.000 0.288 80 Q C -0.852 175.022 176.000 -0.210 0.000 1.086 80 Q CA 0.180 55.853 55.803 -0.217 0.000 0.943 80 Q CB 0.872 29.517 28.738 -0.156 0.000 1.282 80 Q HN 0.460 nan 8.270 nan 0.000 0.438 81 L N 0.901 122.032 121.223 -0.153 0.000 2.849 81 L HA 0.230 4.570 4.340 -0.000 0.000 0.256 81 L C -1.127 175.704 176.870 -0.065 0.000 0.951 81 L CA 0.012 54.787 54.840 -0.109 0.000 1.003 81 L CB 1.515 43.467 42.059 -0.178 0.000 1.408 81 L HN 0.751 nan 8.230 nan 0.000 0.463 82 S N 1.685 117.368 115.700 -0.028 0.000 2.722 82 S HA 0.757 5.227 4.470 -0.000 0.000 0.292 82 S C 0.095 174.686 174.600 -0.015 0.000 1.135 82 S CA 0.191 58.371 58.200 -0.034 0.000 1.003 82 S CB 1.430 64.600 63.200 -0.051 0.000 1.067 82 S HN 0.904 nan 8.310 nan 0.000 0.546 83 T N 0.716 115.249 114.554 -0.035 0.000 3.549 83 T HA -0.152 4.198 4.350 -0.000 0.000 0.398 83 T C 0.016 174.703 174.700 -0.022 0.000 0.766 83 T CA 0.441 62.514 62.100 -0.046 0.000 2.007 83 T CB -1.950 66.893 68.868 -0.041 0.000 1.727 83 T HN 0.577 nan 8.240 nan 0.000 0.693 84 L N 1.426 122.648 121.223 -0.003 0.000 2.456 84 L HA 0.202 4.541 4.340 -0.000 0.000 0.272 84 L C 1.169 178.115 176.870 0.127 0.000 1.189 84 L CA 0.364 55.240 54.840 0.059 0.000 0.846 84 L CB 0.380 42.485 42.059 0.076 0.000 1.111 84 L HN 0.388 nan 8.230 nan 0.000 0.475 85 E N 2.612 122.906 120.200 0.156 0.000 2.316 85 E HA 0.243 4.593 4.350 -0.000 0.000 0.258 85 E C 0.383 177.121 176.600 0.230 0.000 0.952 85 E CA -0.914 55.620 56.400 0.224 0.000 0.818 85 E CB 1.475 31.242 29.700 0.111 0.000 1.260 85 E HN 0.527 nan 8.360 nan 0.000 0.416 86 M N 0.583 120.308 119.600 0.208 0.000 2.236 86 M HA -0.057 4.423 4.480 -0.000 0.000 0.266 86 M C 0.814 177.140 176.300 0.043 0.000 1.070 86 M CA 1.243 56.572 55.300 0.049 0.000 1.137 86 M CB -0.574 31.999 32.600 -0.046 0.000 1.378 86 M HN 0.415 nan 8.290 nan 0.000 0.426 87 D N 0.992 121.425 120.400 0.055 0.000 2.358 87 D HA -0.056 4.584 4.640 -0.000 0.000 0.241 87 D C 0.622 176.965 176.300 0.072 0.000 1.094 87 D CA 0.463 54.488 54.000 0.042 0.000 0.907 87 D CB -0.080 40.731 40.800 0.019 0.000 0.893 87 D HN 0.286 nan 8.370 nan 0.000 0.528 88 D N -0.438 120.030 120.400 0.112 0.000 2.349 88 D HA -0.025 4.615 4.640 -0.000 0.000 0.214 88 D C 0.870 177.319 176.300 0.248 0.000 1.063 88 D CA -0.117 54.011 54.000 0.214 0.000 0.847 88 D CB 0.414 41.331 40.800 0.196 0.000 0.933 88 D HN 0.137 nan 8.370 nan 0.000 0.513 89 R N 1.231 121.813 120.500 0.136 0.000 2.458 89 R HA 0.193 4.533 4.340 -0.000 0.000 0.303 89 R C -0.406 175.957 176.300 0.106 0.000 1.013 89 R CA 0.606 56.766 56.100 0.100 0.000 1.026 89 R CB 0.316 30.632 30.300 0.027 0.000 0.948 89 R HN -0.123 nan 8.270 nan 0.000 0.417 90 S N 1.529 117.300 115.700 0.119 0.000 2.663 90 S HA 0.149 4.619 4.470 -0.000 0.000 0.264 90 S C -1.991 172.599 174.600 -0.016 0.000 1.112 90 S CA -0.845 57.369 58.200 0.024 0.000 0.823 90 S CB 0.540 63.705 63.200 -0.058 0.000 1.111 90 S HN 0.763 nan 8.310 nan 0.000 0.476 91 H N 0.547 119.647 119.070 0.050 0.000 2.594 91 H HA 0.471 5.027 4.556 -0.000 0.000 0.304 91 H C -1.104 174.251 175.328 0.046 0.000 1.068 91 H CA 0.133 56.248 56.048 0.111 0.000 1.308 91 H CB 0.316 30.116 29.762 0.063 0.000 1.409 91 H HN 0.351 nan 8.280 nan 0.000 0.460 92 Y N 1.433 121.873 120.300 0.233 0.000 2.352 92 Y HA 0.320 4.870 4.550 -0.000 0.000 0.326 92 Y C 0.735 176.801 175.900 0.277 0.000 1.166 92 Y CA -0.674 57.596 58.100 0.283 0.000 1.182 92 Y CB 1.532 40.200 38.460 0.345 0.000 1.216 92 Y HN 0.511 nan 8.280 nan 0.000 0.474 93 T N 1.881 116.633 114.554 0.330 0.000 2.929 93 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 93 T C -1.156 173.393 174.700 -0.252 0.000 1.014 93 T CA -0.545 61.601 62.100 0.077 0.000 1.051 93 T CB 1.116 69.992 68.868 0.014 0.000 1.028 93 T HN 0.736 nan 8.240 nan 0.000 0.485 94 c N 3.171 121.463 118.600 -0.513 0.000 2.345 94 c HA 0.636 5.206 4.570 -0.000 0.000 0.323 94 c C -0.462 173.345 174.090 -0.472 0.000 1.276 94 c CA -0.515 55.212 56.329 -1.003 0.000 1.543 94 c CB -0.187 41.709 42.510 -1.024 0.000 2.211 94 c HN 0.945 nan 8.230 nan 0.000 0.493 95 E N 4.874 124.823 120.200 -0.418 0.000 2.216 95 E HA 0.574 4.924 4.350 -0.000 0.000 0.260 95 E C -1.678 174.775 176.600 -0.246 0.000 0.880 95 E CA -0.243 56.020 56.400 -0.228 0.000 0.765 95 E CB 1.899 31.512 29.700 -0.146 0.000 1.174 95 E HN 0.620 nan 8.360 nan 0.000 0.417 96 V N 3.467 123.215 119.914 -0.276 0.000 2.495 96 V HA 0.390 4.509 4.120 -0.000 0.000 0.298 96 V C -0.035 175.717 176.094 -0.569 0.000 1.031 96 V CA -0.640 61.351 62.300 -0.516 0.000 0.871 96 V CB 1.960 33.297 31.823 -0.809 0.000 0.988 96 V HN 0.657 nan 8.190 nan 0.000 0.432 97 T N 4.733 118.986 114.554 -0.501 0.000 2.794 97 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 97 T C -0.809 173.696 174.700 -0.324 0.000 0.987 97 T CA -0.248 61.695 62.100 -0.261 0.000 0.993 97 T CB 0.741 69.532 68.868 -0.128 0.000 0.939 97 T HN 0.564 nan 8.240 nan 0.000 0.449 98 W N 1.878 123.146 121.300 -0.053 0.000 2.689 98 W HA 0.424 5.084 4.660 -0.000 0.000 0.340 98 W C 0.119 176.577 176.519 -0.102 0.000 1.060 98 W CA -0.786 56.530 57.345 -0.048 0.000 1.218 98 W CB 1.534 31.008 29.460 0.024 0.000 1.410 98 W HN 0.385 nan 8.180 nan 0.000 0.528 99 Q N 1.251 121.114 119.800 0.105 0.000 2.256 99 Q HA 0.262 4.602 4.340 -0.000 0.000 0.257 99 Q C 0.525 176.431 176.000 -0.157 0.000 0.936 99 Q CA -0.071 55.717 55.803 -0.025 0.000 0.903 99 Q CB 2.432 31.161 28.738 -0.014 0.000 1.263 99 Q HN 0.507 nan 8.270 nan 0.000 0.440 100 T N -0.812 113.564 114.554 -0.296 0.000 2.810 100 T HA 0.307 4.657 4.350 -0.000 0.000 0.277 100 T C -1.790 172.805 174.700 -0.175 0.000 0.973 100 T CA -1.430 60.415 62.100 -0.425 0.000 0.949 100 T CB 0.447 69.014 68.868 -0.501 0.000 1.075 100 T HN 0.302 nan 8.240 nan 0.000 0.537 101 P HA 0.010 nan 4.420 nan 0.000 0.215 101 P C 0.433 177.704 177.300 -0.048 0.000 1.157 101 P CA 0.881 63.950 63.100 -0.051 0.000 0.863 101 P CB -0.192 31.495 31.700 -0.022 0.000 0.787 102 D N 0.169 120.535 120.400 -0.057 0.000 2.911 102 D HA 0.083 4.723 4.640 -0.000 0.000 0.233 102 D C 1.262 177.539 176.300 -0.040 0.000 1.134 102 D CA 0.715 54.691 54.000 -0.040 0.000 1.011 102 D CB -1.293 39.486 40.800 -0.036 0.000 1.174 102 D HN 0.141 nan 8.370 nan 0.000 0.440 103 G N 2.096 110.874 108.800 -0.036 0.000 2.453 103 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.313 103 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.313 103 G C 0.494 175.374 174.900 -0.032 0.000 0.948 103 G CA 1.381 46.463 45.100 -0.030 0.000 0.846 103 G HN 0.615 nan 8.290 nan 0.000 0.512 104 N N -2.306 116.367 118.700 -0.045 0.000 3.201 104 N HA 0.725 5.465 4.740 -0.000 0.000 0.344 104 N C -0.445 175.035 175.510 -0.051 0.000 1.465 104 N CA -1.053 51.973 53.050 -0.040 0.000 0.731 104 N CB 1.014 39.480 38.487 -0.035 0.000 1.677 104 N HN 0.213 nan 8.380 nan 0.000 0.631 105 Q N -0.776 119.003 119.800 -0.036 0.000 2.462 105 Q HA 0.601 4.941 4.340 -0.000 0.000 0.285 105 Q C -1.632 174.373 176.000 0.009 0.000 1.035 105 Q CA -1.163 54.629 55.803 -0.018 0.000 0.799 105 Q CB 3.033 31.770 28.738 -0.001 0.000 1.452 105 Q HN 0.601 nan 8.270 nan 0.000 0.404 106 V N -2.332 117.619 119.914 0.061 0.000 3.087 106 V HA 0.845 4.965 4.120 -0.000 0.000 0.306 106 V C -1.264 174.962 176.094 0.219 0.000 1.187 106 V CA -0.720 61.647 62.300 0.111 0.000 0.999 106 V CB 2.147 34.035 31.823 0.108 0.000 1.049 106 V HN 0.523 nan 8.190 nan 0.000 0.431 107 V N 3.561 123.584 119.914 0.181 0.000 2.569 107 V HA 0.692 4.812 4.120 -0.000 0.000 0.301 107 V C -0.530 175.675 176.094 0.183 0.000 1.044 107 V CA -0.563 61.847 62.300 0.184 0.000 0.874 107 V CB 1.940 33.803 31.823 0.067 0.000 1.002 107 V HN 0.962 nan 8.190 nan 0.000 0.424 108 R N 3.422 124.096 120.500 0.289 0.000 2.514 108 R HA 0.621 4.960 4.340 -0.000 0.000 0.301 108 R C -0.982 175.369 176.300 0.084 0.000 0.962 108 R CA -0.595 55.620 56.100 0.192 0.000 0.882 108 R CB 2.075 32.531 30.300 0.260 0.000 1.143 108 R HN 0.946 nan 8.270 nan 0.000 0.452 109 D N 1.159 121.577 120.400 0.031 0.000 2.738 109 D HA 0.426 5.066 4.640 -0.000 0.000 0.237 109 D C -0.767 175.526 176.300 -0.011 0.000 1.123 109 D CA -0.582 53.404 54.000 -0.024 0.000 0.856 109 D CB 2.193 42.968 40.800 -0.043 0.000 1.552 109 D HN 0.158 nan 8.370 nan 0.000 0.480 110 K N 1.355 121.734 120.400 -0.034 0.000 2.444 110 K HA 0.627 4.946 4.320 -0.000 0.000 0.252 110 K C -0.796 175.805 176.600 0.001 0.000 0.993 110 K CA -0.977 55.309 56.287 -0.002 0.000 0.847 110 K CB 2.097 34.611 32.500 0.023 0.000 1.340 110 K HN 0.443 nan 8.250 nan 0.000 0.446 111 I N 0.124 120.724 120.570 0.051 0.000 2.603 111 I HA 0.360 4.530 4.170 -0.000 0.000 0.300 111 I C -0.283 175.930 176.117 0.159 0.000 1.017 111 I CA -0.596 60.767 61.300 0.105 0.000 1.098 111 I CB 2.249 40.301 38.000 0.088 0.000 1.279 111 I HN 0.449 nan 8.210 nan 0.000 0.437 112 T N 3.399 118.098 114.554 0.241 0.000 3.172 112 T HA 0.257 4.607 4.350 -0.000 0.000 0.320 112 T C -1.180 173.680 174.700 0.266 0.000 1.085 112 T CA -0.616 61.628 62.100 0.240 0.000 1.052 112 T CB 1.073 70.090 68.868 0.249 0.000 1.107 112 T HN 0.709 nan 8.240 nan 0.000 0.458 113 E N 3.690 123.999 120.200 0.181 0.000 2.289 113 E HA 0.467 4.816 4.350 -0.000 0.000 0.278 113 E C -0.788 175.841 176.600 0.048 0.000 1.032 113 E CA -0.801 55.619 56.400 0.033 0.000 0.854 113 E CB 0.721 30.346 29.700 -0.125 0.000 1.046 113 E HN 0.512 nan 8.360 nan 0.000 0.409 114 L N 5.324 126.591 121.223 0.072 0.000 2.265 114 L HA 0.397 4.736 4.340 -0.000 0.000 0.289 114 L C -1.011 175.867 176.870 0.012 0.000 1.033 114 L CA -0.089 54.769 54.840 0.031 0.000 0.814 114 L CB 0.796 42.860 42.059 0.008 0.000 1.203 114 L HN 0.508 nan 8.230 nan 0.000 0.423 115 R N 3.851 124.347 120.500 -0.007 0.000 2.589 115 R HA 0.766 5.106 4.340 -0.000 0.000 0.293 115 R C -1.271 175.026 176.300 -0.006 0.000 0.963 115 R CA -0.994 55.098 56.100 -0.012 0.000 0.905 115 R CB 2.126 32.415 30.300 -0.017 0.000 1.144 115 R HN 0.453 nan 8.270 nan 0.000 0.459 116 V N 2.626 122.532 119.914 -0.012 0.000 2.378 116 V HA 0.245 4.365 4.120 -0.000 0.000 0.288 116 V C 0.009 176.084 176.094 -0.032 0.000 1.016 116 V CA -0.681 61.615 62.300 -0.005 0.000 0.840 116 V CB 1.278 33.102 31.823 0.001 0.000 0.994 116 V HN 0.693 nan 8.190 nan 0.000 0.431 117 Q N 3.627 123.425 119.800 -0.003 0.000 2.185 117 Q HA 0.592 4.932 4.340 -0.000 0.000 0.225 117 Q C -0.613 175.391 176.000 0.005 0.000 0.983 117 Q CA -0.701 55.096 55.803 -0.010 0.000 0.950 117 Q CB 1.673 30.415 28.738 0.008 0.000 1.176 117 Q HN 0.718 nan 8.270 nan 0.000 0.510 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 118 K CA 0.000 56.312 56.287 0.042 0.000 0.838 118 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543