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 1le6_1_C DATA FIRST_RESID 1 DATA SEQUENCE GILELAGTVG cVGPRTPIAY MKYGcFcGLG GHGQPRDAID WccHGHDccY DATA SEQUENCE TRAEEAGcSP KTERYSWQcV NQSVLcGPAE NKcQELLcKc DQEIANcLAQ DATA SEQUENCE TEYNLKYLFY PQFLcEPDSP KcD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.906 174.900 0.011 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 I N -0.948 119.644 120.570 0.037 0.000 2.361 2 I HA -0.036 4.134 4.170 -0.001 0.000 0.251 2 I C 2.192 178.324 176.117 0.026 0.000 1.133 2 I CA 1.084 62.421 61.300 0.063 0.000 1.413 2 I CB -0.459 37.580 38.000 0.064 0.000 1.073 2 I HN 0.323 nan 8.210 nan 0.000 0.424 3 L N 0.749 121.971 121.223 -0.001 0.000 2.056 3 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 3 L C 2.660 179.521 176.870 -0.017 0.000 1.078 3 L CA 1.440 56.284 54.840 0.007 0.000 0.749 3 L CB -0.628 41.438 42.059 0.012 0.000 0.901 3 L HN 0.192 nan 8.230 nan 0.000 0.433 4 E N 0.309 120.432 120.200 -0.129 0.000 2.072 4 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 4 E C 2.181 178.608 176.600 -0.288 0.000 0.985 4 E CA 0.810 57.020 56.400 -0.315 0.000 0.801 4 E CB -0.226 28.945 29.700 -0.881 0.000 0.750 4 E HN 0.301 nan 8.360 nan 0.000 0.452 5 L N 0.183 121.347 121.223 -0.098 0.000 1.989 5 L HA -0.262 4.078 4.340 -0.001 0.000 0.211 5 L C 2.213 179.029 176.870 -0.090 0.000 1.071 5 L CA 1.703 56.519 54.840 -0.040 0.000 0.749 5 L CB -0.416 41.697 42.059 0.091 0.000 0.890 5 L HN 0.243 nan 8.230 nan 0.000 0.431 6 A N -0.333 122.468 122.820 -0.033 0.000 1.902 6 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 6 A C 2.277 179.860 177.584 -0.002 0.000 1.181 6 A CA 1.681 53.719 52.037 0.002 0.000 0.623 6 A CB -1.321 17.701 19.000 0.036 0.000 0.818 6 A HN 0.552 nan 8.150 nan 0.000 0.443 7 G N -0.384 108.416 108.800 0.001 0.000 2.421 7 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 7 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 7 G C 1.794 176.644 174.900 -0.084 0.000 1.171 7 G CA 2.257 47.432 45.100 0.125 0.000 0.775 7 G HN 0.688 nan 8.290 nan 0.000 0.543 8 T N -0.513 113.691 114.554 -0.584 0.000 2.746 8 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 8 T C 2.296 176.882 174.700 -0.189 0.000 1.039 8 T CA 1.500 63.243 62.100 -0.596 0.000 1.142 8 T CB -0.585 67.907 68.868 -0.626 0.000 0.866 8 T HN 0.017 nan 8.240 nan 0.000 0.444 9 V N 2.078 121.907 119.914 -0.142 0.000 2.343 9 V HA -0.001 4.118 4.120 -0.001 0.000 0.247 9 V C 3.119 179.226 176.094 0.021 0.000 1.051 9 V CA 1.892 64.152 62.300 -0.066 0.000 1.036 9 V CB -1.478 30.314 31.823 -0.051 0.000 0.654 9 V HN 0.696 nan 8.190 nan 0.000 0.451 10 G N -1.524 107.304 108.800 0.047 0.000 2.443 10 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.219 10 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.219 10 G C 1.856 176.815 174.900 0.098 0.000 1.131 10 G CA 1.045 46.192 45.100 0.079 0.000 0.775 10 G HN 0.567 nan 8.290 nan 0.000 0.547 11 c N -0.001 118.678 118.600 0.132 0.000 2.453 11 c HA 0.018 4.588 4.570 -0.001 0.000 0.277 11 c C 2.966 177.121 174.090 0.109 0.000 1.262 11 c CA 1.457 57.891 56.329 0.175 0.000 1.718 11 c CB -0.877 41.827 42.510 0.323 0.000 2.031 11 c HN 0.226 nan 8.230 nan 0.000 0.480 12 V N 1.128 121.086 119.914 0.073 0.000 2.500 12 V HA 0.229 4.348 4.120 -0.001 0.000 0.243 12 V C 1.763 177.881 176.094 0.040 0.000 1.039 12 V CA 1.349 63.677 62.300 0.048 0.000 1.053 12 V CB -1.442 30.392 31.823 0.019 0.000 0.695 12 V HN 0.678 nan 8.190 nan 0.000 0.463 13 G N 0.593 109.420 108.800 0.043 0.000 2.476 13 G HA2 0.414 4.373 3.960 -0.001 0.000 0.286 13 G HA3 0.414 4.373 3.960 -0.001 0.000 0.286 13 G C -1.115 173.818 174.900 0.055 0.000 1.177 13 G CA -0.452 44.682 45.100 0.057 0.000 0.870 13 G HN 0.259 nan 8.290 nan 0.000 0.528 14 P HA 0.007 nan 4.420 nan 0.000 0.217 14 P C 0.650 177.952 177.300 0.002 0.000 1.154 14 P CA 0.375 63.489 63.100 0.024 0.000 0.841 14 P CB 0.283 31.995 31.700 0.020 0.000 0.790 15 R N 0.126 120.620 120.500 -0.010 0.000 2.560 15 R HA 0.384 4.724 4.340 -0.001 0.000 0.270 15 R C 0.173 176.419 176.300 -0.090 0.000 1.074 15 R CA -0.471 55.574 56.100 -0.092 0.000 1.140 15 R CB -0.492 29.685 30.300 -0.204 0.000 1.073 15 R HN -0.213 nan 8.270 nan 0.000 0.527 16 T N 1.755 116.226 114.554 -0.140 0.000 2.928 16 T HA 0.095 4.445 4.350 -0.001 0.000 0.305 16 T C -1.613 173.003 174.700 -0.141 0.000 1.035 16 T CA -1.519 60.520 62.100 -0.103 0.000 1.145 16 T CB 0.642 69.451 68.868 -0.099 0.000 0.963 16 T HN 0.502 nan 8.240 nan 0.000 0.545 17 P HA -0.082 nan 4.420 nan 0.000 0.216 17 P C 1.439 178.745 177.300 0.011 0.000 1.150 17 P CA 0.461 63.606 63.100 0.075 0.000 0.843 17 P CB -0.002 31.748 31.700 0.085 0.000 0.787 18 I N -0.351 120.200 120.570 -0.032 0.000 2.530 18 I HA -0.207 3.963 4.170 -0.001 0.000 0.257 18 I C 1.863 177.944 176.117 -0.061 0.000 1.179 18 I CA 0.910 62.202 61.300 -0.013 0.000 1.440 18 I CB -0.884 37.118 38.000 0.002 0.000 1.087 18 I HN -0.152 nan 8.210 nan 0.000 0.440 19 A N -0.694 121.976 122.820 -0.250 0.000 2.070 19 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 19 A C 1.753 179.220 177.584 -0.194 0.000 1.159 19 A CA 1.490 53.324 52.037 -0.337 0.000 0.656 19 A CB -0.972 17.563 19.000 -0.774 0.000 0.800 19 A HN 0.621 nan 8.150 nan 0.000 0.453 20 Y N -1.933 118.400 120.300 0.055 0.000 2.458 20 Y HA 0.237 4.787 4.550 0.001 0.000 0.256 20 Y C 2.003 177.903 175.900 0.001 0.000 1.159 20 Y CA 0.053 58.157 58.100 0.006 0.000 1.261 20 Y CB -0.205 38.209 38.460 -0.076 0.000 1.119 20 Y HN 0.264 nan 8.280 nan 0.000 0.524 21 M N 0.803 120.463 119.600 0.100 0.000 2.113 21 M HA -0.262 4.218 4.480 -0.001 0.000 0.255 21 M C 0.344 176.592 176.300 -0.086 0.000 1.073 21 M CA 1.936 57.249 55.300 0.022 0.000 1.091 21 M CB 0.158 32.773 32.600 0.025 0.000 1.309 21 M HN 0.100 nan 8.290 nan 0.000 0.407 22 K N -0.115 120.151 120.400 -0.223 0.000 2.687 22 K HA 0.252 4.572 4.320 -0.001 0.000 0.249 22 K C -2.265 174.242 176.600 -0.155 0.000 0.994 22 K CA -0.446 55.613 56.287 -0.380 0.000 0.913 22 K CB 0.969 32.828 32.500 -1.069 0.000 1.202 22 K HN 0.220 nan 8.250 nan 0.000 0.460 23 Y N 3.224 123.449 120.300 -0.125 0.000 2.482 23 Y HA 0.513 5.062 4.550 -0.001 0.000 0.334 23 Y C 0.397 176.264 175.900 -0.055 0.000 1.091 23 Y CA 0.419 58.501 58.100 -0.031 0.000 1.027 23 Y CB 1.628 40.117 38.460 0.048 0.000 1.306 23 Y HN 0.852 nan 8.280 nan 0.000 0.446 24 G N 2.321 110.964 108.800 -0.261 0.000 2.564 24 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.273 24 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.273 24 G C 0.638 175.431 174.900 -0.179 0.000 1.242 24 G CA 0.085 44.964 45.100 -0.368 0.000 0.951 24 G HN 1.063 nan 8.290 nan 0.000 0.564 25 c N -0.709 117.754 118.600 -0.228 0.000 2.780 25 c HA 0.482 5.052 4.570 -0.001 0.000 0.267 25 c C 2.066 175.768 174.090 -0.646 0.000 1.266 25 c CA 1.161 57.255 56.329 -0.392 0.000 1.709 25 c CB -1.140 41.082 42.510 -0.479 0.000 1.975 25 c HN 0.440 nan 8.230 nan 0.000 0.582 26 F N -1.016 118.847 119.950 -0.145 0.000 2.778 26 F HA 0.234 4.760 4.527 -0.001 0.000 0.314 26 F C 1.213 176.985 175.800 -0.046 0.000 1.073 26 F CA -0.359 57.588 58.000 -0.089 0.000 1.218 26 F CB -0.457 38.501 39.000 -0.069 0.000 1.037 26 F HN -0.037 nan 8.300 nan 0.000 0.594 27 c N 2.377 121.054 118.600 0.129 0.000 2.520 27 c HA 0.658 5.227 4.570 -0.001 0.000 0.369 27 c C 0.945 175.056 174.090 0.036 0.000 1.244 27 c CA -0.130 56.254 56.329 0.091 0.000 1.677 27 c CB -1.361 41.232 42.510 0.138 0.000 2.324 27 c HN 0.723 nan 8.230 nan 0.000 0.557 28 G N 2.824 111.642 108.800 0.030 0.000 2.355 28 G HA2 0.236 4.196 3.960 -0.001 0.000 0.619 28 G HA3 0.236 4.196 3.960 -0.001 0.000 0.619 28 G C -1.053 173.857 174.900 0.016 0.000 1.337 28 G CA -1.120 43.981 45.100 0.002 0.000 0.993 28 G HN 0.712 nan 8.290 nan 0.000 0.599 29 L N 1.599 122.834 121.223 0.020 0.000 2.615 29 L HA 0.434 4.774 4.340 -0.001 0.000 0.284 29 L C 1.647 178.524 176.870 0.012 0.000 1.237 29 L CA 2.998 57.858 54.840 0.034 0.000 0.905 29 L CB -0.151 41.929 42.059 0.035 0.000 1.149 29 L HN 2.833 nan 8.230 nan 0.000 0.499 30 G N 2.919 111.738 108.800 0.033 0.000 2.575 30 G HA2 0.313 4.273 3.960 -0.001 0.000 0.267 30 G HA3 0.313 4.273 3.960 -0.001 0.000 0.267 30 G C 0.183 175.059 174.900 -0.040 0.000 1.264 30 G CA -0.318 44.794 45.100 0.019 0.000 0.935 30 G HN 2.363 nan 8.290 nan 0.000 0.568 31 G N -1.744 106.974 108.800 -0.138 0.000 2.306 31 G HA2 0.697 4.657 3.960 -0.001 0.000 0.340 31 G HA3 0.697 4.657 3.960 -0.001 0.000 0.340 31 G C -1.000 173.575 174.900 -0.541 0.000 1.630 31 G CA 0.487 45.293 45.100 -0.490 0.000 0.937 31 G HN 3.154 nan 8.290 nan 0.000 0.693 32 H N -0.699 117.837 119.070 -0.890 0.000 3.060 32 H HA 0.939 5.495 4.556 -0.000 0.000 0.330 32 H C 0.405 175.452 175.328 -0.467 0.000 1.305 32 H CA -0.044 55.718 56.048 -0.478 0.000 1.209 32 H CB 1.344 31.012 29.762 -0.157 0.000 1.913 32 H HN 2.542 nan 8.280 nan 0.000 0.534 33 G N 0.461 109.345 108.800 0.139 0.000 2.396 33 G HA2 0.114 4.074 3.960 -0.001 0.000 0.254 33 G HA3 0.114 4.074 3.960 -0.001 0.000 0.254 33 G C -1.562 173.437 174.900 0.165 0.000 1.248 33 G CA -0.841 44.332 45.100 0.121 0.000 1.033 33 G HN 0.690 nan 8.290 nan 0.000 0.502 34 Q N 0.866 120.679 119.800 0.021 0.000 2.303 34 Q HA 0.448 4.788 4.340 -0.001 0.000 0.257 34 Q C -2.269 173.585 176.000 -0.243 0.000 0.941 34 Q CA -1.536 54.194 55.803 -0.121 0.000 0.931 34 Q CB 1.273 29.958 28.738 -0.088 0.000 1.215 34 Q HN 0.293 nan 8.270 nan 0.000 0.437 35 P HA 0.001 nan 4.420 nan 0.000 0.261 35 P C 0.574 177.528 177.300 -0.576 0.000 1.183 35 P CA 0.066 62.692 63.100 -0.789 0.000 0.761 35 P CB 0.694 31.202 31.700 -1.987 0.000 0.785 36 R N 2.249 122.412 120.500 -0.561 0.000 2.115 36 R HA 0.011 4.350 4.340 -0.001 0.000 0.226 36 R C 0.614 176.648 176.300 -0.443 0.000 1.100 36 R CA 1.341 57.032 56.100 -0.681 0.000 0.980 36 R CB -0.597 28.810 30.300 -1.489 0.000 0.875 36 R HN 0.663 nan 8.270 nan 0.000 0.445 37 D N -3.593 116.639 120.400 -0.279 0.000 2.851 37 D HA 0.210 4.850 4.640 -0.001 0.000 0.339 37 D C 0.416 176.820 176.300 0.174 0.000 1.347 37 D CA -0.046 53.963 54.000 0.015 0.000 0.888 37 D CB -0.111 40.733 40.800 0.074 0.000 1.431 37 D HN -0.161 nan 8.370 nan 0.000 0.509 38 A N 0.056 122.995 122.820 0.198 0.000 1.892 38 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 38 A C 2.250 179.916 177.584 0.138 0.000 1.188 38 A CA 2.053 54.204 52.037 0.190 0.000 0.631 38 A CB -1.152 17.906 19.000 0.097 0.000 0.822 38 A HN 0.571 nan 8.150 nan 0.000 0.447 39 I N -0.546 120.067 120.570 0.072 0.000 2.163 39 I HA -0.270 3.900 4.170 -0.001 0.000 0.243 39 I C 2.303 178.409 176.117 -0.019 0.000 1.085 39 I CA 1.885 63.164 61.300 -0.035 0.000 1.347 39 I CB -0.442 37.460 38.000 -0.163 0.000 1.044 39 I HN 0.301 nan 8.210 nan 0.000 0.408 40 D N -0.081 120.341 120.400 0.035 0.000 2.149 40 D HA -0.217 4.422 4.640 -0.001 0.000 0.198 40 D C 1.995 178.218 176.300 -0.128 0.000 0.990 40 D CA 1.345 55.327 54.000 -0.030 0.000 0.839 40 D CB -0.147 40.548 40.800 -0.175 0.000 0.948 40 D HN 0.322 nan 8.370 nan 0.000 0.460 41 W N 0.010 121.249 121.300 -0.102 0.000 2.388 41 W HA -0.139 4.520 4.660 -0.001 0.000 0.294 41 W C 2.786 179.245 176.519 -0.100 0.000 1.212 41 W CA 0.525 57.791 57.345 -0.133 0.000 1.271 41 W CB -0.378 29.010 29.460 -0.119 0.000 1.126 41 W HN 0.066 nan 8.180 nan 0.000 0.535 42 c N -1.354 117.313 118.600 0.111 0.000 2.429 42 c HA -0.207 4.363 4.570 -0.001 0.000 0.277 42 c C 2.646 176.711 174.090 -0.043 0.000 1.262 42 c CA 0.790 57.115 56.329 -0.006 0.000 1.733 42 c CB -1.439 40.999 42.510 -0.119 0.000 2.010 42 c HN 0.427 nan 8.230 nan 0.000 0.483 43 c N -0.630 117.940 118.600 -0.049 0.000 2.432 43 c HA -0.086 4.483 4.570 -0.001 0.000 0.280 43 c C 2.564 176.664 174.090 0.017 0.000 1.353 43 c CA 1.373 57.697 56.329 -0.008 0.000 1.766 43 c CB -1.821 40.717 42.510 0.047 0.000 1.924 43 c HN 0.779 nan 8.230 nan 0.000 0.509 44 H N 1.153 120.091 119.070 -0.220 0.000 2.326 44 H HA 0.008 4.564 4.556 -0.001 0.000 0.301 44 H C 2.320 177.540 175.328 -0.180 0.000 1.081 44 H CA 2.115 57.874 56.048 -0.483 0.000 1.334 44 H CB -0.633 28.578 29.762 -0.918 0.000 1.385 44 H HN 0.301 nan 8.280 nan 0.000 0.504 45 G N -0.554 108.168 108.800 -0.131 0.000 2.422 45 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 45 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 45 G C 1.736 176.564 174.900 -0.120 0.000 1.146 45 G CA 0.888 45.912 45.100 -0.126 0.000 0.769 45 G HN 0.592 nan 8.290 nan 0.000 0.547 46 H N 0.529 119.476 119.070 -0.206 0.000 2.357 46 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 46 H C 1.960 177.115 175.328 -0.289 0.000 1.082 46 H CA 1.427 57.310 56.048 -0.276 0.000 1.342 46 H CB 0.170 29.733 29.762 -0.332 0.000 1.389 46 H HN 0.207 nan 8.280 nan 0.000 0.511 47 D N -0.050 120.233 120.400 -0.195 0.000 2.117 47 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 47 D C 2.476 178.694 176.300 -0.136 0.000 0.987 47 D CA 0.982 54.899 54.000 -0.140 0.000 0.829 47 D CB -0.546 40.262 40.800 0.014 0.000 0.961 47 D HN 0.335 nan 8.370 nan 0.000 0.460 48 c N -0.226 118.248 118.600 -0.210 0.000 2.429 48 c HA -0.139 4.430 4.570 -0.001 0.000 0.277 48 c C 3.032 177.066 174.090 -0.093 0.000 1.262 48 c CA 0.233 56.463 56.329 -0.165 0.000 1.733 48 c CB -0.936 41.436 42.510 -0.229 0.000 2.010 48 c HN 0.499 nan 8.230 nan 0.000 0.483 49 c N -0.425 118.109 118.600 -0.111 0.000 2.429 49 c HA -0.120 4.449 4.570 -0.001 0.000 0.277 49 c C 2.634 176.747 174.090 0.039 0.000 1.262 49 c CA 0.950 57.247 56.329 -0.052 0.000 1.733 49 c CB -1.506 40.961 42.510 -0.072 0.000 2.010 49 c HN 0.652 nan 8.230 nan 0.000 0.483 50 Y N 1.253 121.409 120.300 -0.240 0.000 2.224 50 Y HA -0.089 4.461 4.550 -0.001 0.000 0.289 50 Y C 2.824 178.657 175.900 -0.113 0.000 1.146 50 Y CA 1.904 59.883 58.100 -0.200 0.000 1.182 50 Y CB -1.330 36.976 38.460 -0.257 0.000 0.983 50 Y HN 0.356 nan 8.280 nan 0.000 0.524 51 T N -0.241 114.351 114.554 0.064 0.000 2.777 51 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 51 T C 2.085 176.787 174.700 0.003 0.000 1.040 51 T CA 1.288 63.403 62.100 0.024 0.000 1.141 51 T CB -0.087 68.790 68.868 0.014 0.000 0.868 51 T HN 0.288 nan 8.240 nan 0.000 0.444 52 R N 0.976 121.475 120.500 -0.002 0.000 2.081 52 R HA 0.022 4.361 4.340 -0.001 0.000 0.235 52 R C 2.835 179.125 176.300 -0.017 0.000 1.131 52 R CA 1.304 57.398 56.100 -0.009 0.000 0.960 52 R CB -0.510 29.782 30.300 -0.012 0.000 0.856 52 R HN 0.355 nan 8.270 nan 0.000 0.436 53 A N 1.493 124.300 122.820 -0.021 0.000 1.902 53 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 53 A C 1.915 179.465 177.584 -0.056 0.000 1.181 53 A CA 1.439 53.448 52.037 -0.047 0.000 0.623 53 A CB -0.342 18.609 19.000 -0.082 0.000 0.818 53 A HN 0.339 nan 8.150 nan 0.000 0.443 54 E N -0.332 119.835 120.200 -0.054 0.000 2.106 54 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 54 E C 1.864 178.448 176.600 -0.028 0.000 0.984 54 E CA 1.222 57.593 56.400 -0.047 0.000 0.806 54 E CB -0.192 29.486 29.700 -0.036 0.000 0.750 54 E HN 0.736 nan 8.360 nan 0.000 0.458 55 E N 0.296 120.485 120.200 -0.019 0.000 2.265 55 E HA -0.123 4.226 4.350 -0.001 0.000 0.196 55 E C 1.457 178.048 176.600 -0.015 0.000 0.996 55 E CA 0.723 57.116 56.400 -0.012 0.000 0.832 55 E CB 0.043 29.738 29.700 -0.008 0.000 0.756 55 E HN 0.165 nan 8.360 nan 0.000 0.491 56 A N -0.080 122.728 122.820 -0.020 0.000 2.307 56 A HA 0.363 4.682 4.320 -0.001 0.000 0.218 56 A C 1.560 179.131 177.584 -0.021 0.000 1.228 56 A CA 0.575 52.600 52.037 -0.020 0.000 0.857 56 A CB -0.137 18.849 19.000 -0.022 0.000 0.897 56 A HN 0.288 nan 8.150 nan 0.000 0.495 57 G N -1.597 107.189 108.800 -0.024 0.000 2.179 57 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.260 57 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.260 57 G C 0.299 175.180 174.900 -0.032 0.000 0.977 57 G CA 0.130 45.216 45.100 -0.023 0.000 0.641 57 G HN 0.662 nan 8.290 nan 0.000 0.533 58 c N 1.014 119.587 118.600 -0.046 0.000 2.534 58 c HA 0.675 5.245 4.570 -0.001 0.000 0.385 58 c C 1.095 175.133 174.090 -0.087 0.000 1.264 58 c CA -0.061 56.231 56.329 -0.062 0.000 2.342 58 c CB 1.368 43.833 42.510 -0.076 0.000 2.564 58 c HN 0.473 nan 8.230 nan 0.000 0.603 59 S N 2.983 118.631 115.700 -0.087 0.000 2.505 59 S HA 0.221 4.691 4.470 -0.001 0.000 0.280 59 S C -1.793 172.713 174.600 -0.157 0.000 1.197 59 S CA -0.471 57.669 58.200 -0.100 0.000 1.138 59 S CB 0.745 63.912 63.200 -0.055 0.000 1.010 59 S HN 0.610 nan 8.310 nan 0.000 0.480 60 P HA -0.159 nan 4.420 nan 0.000 0.217 60 P C 1.315 178.440 177.300 -0.292 0.000 1.148 60 P CA 0.954 63.716 63.100 -0.565 0.000 0.828 60 P CB 0.283 31.200 31.700 -1.306 0.000 0.783 61 K N -0.727 119.589 120.400 -0.141 0.000 2.228 61 K HA -0.042 4.278 4.320 -0.001 0.000 0.202 61 K C 1.481 178.073 176.600 -0.013 0.000 1.051 61 K CA 1.695 57.968 56.287 -0.024 0.000 0.960 61 K CB -0.020 32.484 32.500 0.007 0.000 0.743 61 K HN 0.211 nan 8.250 nan 0.000 0.458 62 T N -3.117 111.420 114.554 -0.028 0.000 2.959 62 T HA 0.072 4.422 4.350 -0.001 0.000 0.254 62 T C 0.252 174.946 174.700 -0.010 0.000 1.003 62 T CA -0.440 61.652 62.100 -0.014 0.000 0.950 62 T CB 0.127 68.990 68.868 -0.009 0.000 1.090 62 T HN 0.053 nan 8.240 nan 0.000 0.503 63 E N 3.130 123.326 120.200 -0.007 0.000 2.341 63 E HA 0.128 4.477 4.350 -0.001 0.000 0.256 63 E C 0.002 176.633 176.600 0.052 0.000 1.125 63 E CA -0.229 56.187 56.400 0.026 0.000 0.939 63 E CB 0.263 29.982 29.700 0.031 0.000 0.991 63 E HN 0.164 nan 8.360 nan 0.000 0.458 64 R N 3.206 123.723 120.500 0.029 0.000 2.582 64 R HA 0.271 4.610 4.340 -0.001 0.000 0.271 64 R C -0.499 175.860 176.300 0.099 0.000 1.078 64 R CA -0.342 55.748 56.100 -0.015 0.000 1.127 64 R CB 0.282 30.578 30.300 -0.007 0.000 1.038 64 R HN 0.627 nan 8.270 nan 0.000 0.500 65 Y N -3.547 116.817 120.300 0.107 0.000 2.624 65 Y HA 0.463 5.012 4.550 -0.000 0.000 0.334 65 Y C -1.021 175.007 175.900 0.213 0.000 1.155 65 Y CA -1.204 56.970 58.100 0.124 0.000 1.046 65 Y CB 0.805 39.324 38.460 0.098 0.000 1.316 65 Y HN 0.367 nan 8.280 nan 0.000 0.457 66 S N 3.645 119.618 115.700 0.454 0.000 2.562 66 S HA 0.657 5.127 4.470 -0.001 0.000 0.275 66 S C -1.024 173.894 174.600 0.530 0.000 1.281 66 S CA -0.420 57.988 58.200 0.346 0.000 1.045 66 S CB 0.260 63.561 63.200 0.169 0.000 0.962 66 S HN 0.849 nan 8.310 nan 0.000 0.503 67 W N 2.049 123.459 121.300 0.183 0.000 2.982 67 W HA 0.530 5.189 4.660 -0.001 0.000 0.344 67 W C -2.070 174.506 176.519 0.096 0.000 1.215 67 W CA -0.989 56.456 57.345 0.167 0.000 1.182 67 W CB 0.619 30.248 29.460 0.283 0.000 1.437 67 W HN 0.708 nan 8.180 nan 0.000 0.570 68 Q N 1.028 120.783 119.800 -0.074 0.000 2.482 68 Q HA 0.580 4.920 4.340 -0.001 0.000 0.286 68 Q C -1.922 174.028 176.000 -0.084 0.000 1.007 68 Q CA -0.755 54.798 55.803 -0.417 0.000 0.801 68 Q CB 2.356 30.962 28.738 -0.219 0.000 1.455 68 Q HN 0.631 nan 8.270 nan 0.000 0.398 69 c N 1.991 120.487 118.600 -0.174 0.000 2.273 69 c HA 0.759 5.329 4.570 -0.001 0.000 0.328 69 c C -0.645 173.465 174.090 0.033 0.000 1.275 69 c CA -0.030 56.350 56.329 0.085 0.000 1.704 69 c CB 0.021 42.606 42.510 0.124 0.000 2.326 69 c HN 0.573 nan 8.230 nan 0.000 0.517 70 V N 7.215 127.169 119.914 0.066 0.000 2.447 70 V HA 0.411 4.530 4.120 -0.001 0.000 0.292 70 V C 0.258 176.379 176.094 0.044 0.000 1.021 70 V CA -0.389 61.933 62.300 0.037 0.000 0.850 70 V CB 1.274 33.115 31.823 0.030 0.000 1.005 70 V HN 0.994 nan 8.190 nan 0.000 0.426 71 N N 4.046 122.766 118.700 0.033 0.000 2.725 71 N HA -0.237 4.503 4.740 -0.001 0.000 0.251 71 N C 0.658 176.192 175.510 0.041 0.000 1.031 71 N CA 1.430 54.499 53.050 0.031 0.000 0.720 71 N CB -0.874 37.627 38.487 0.024 0.000 0.930 71 N HN 0.934 nan 8.380 nan 0.000 0.543 72 Q N -2.473 117.359 119.800 0.054 0.000 2.481 72 Q HA -0.219 4.120 4.340 -0.001 0.000 0.258 72 Q C -1.092 174.951 176.000 0.071 0.000 0.961 72 Q CA 1.362 57.204 55.803 0.064 0.000 1.121 72 Q CB -1.807 26.959 28.738 0.046 0.000 1.503 72 Q HN 0.582 nan 8.270 nan 0.000 0.544 73 S N -0.108 115.642 115.700 0.084 0.000 2.513 73 S HA 0.566 5.036 4.470 -0.001 0.000 0.299 73 S C -0.095 174.590 174.600 0.142 0.000 1.087 73 S CA -0.711 57.540 58.200 0.086 0.000 1.012 73 S CB 2.434 65.672 63.200 0.062 0.000 1.044 73 S HN 0.136 nan 8.310 nan 0.000 0.485 74 V N 4.300 124.301 119.914 0.145 0.000 2.406 74 V HA 0.336 4.456 4.120 -0.001 0.000 0.272 74 V C -0.595 175.616 176.094 0.194 0.000 1.043 74 V CA -0.454 61.985 62.300 0.232 0.000 0.915 74 V CB 0.787 32.685 31.823 0.124 0.000 0.988 74 V HN 0.623 nan 8.190 nan 0.000 0.466 75 L N 4.888 126.265 121.223 0.256 0.000 2.298 75 L HA 0.422 4.761 4.340 -0.001 0.000 0.284 75 L C -0.133 176.871 176.870 0.224 0.000 1.013 75 L CA -0.011 54.933 54.840 0.173 0.000 0.824 75 L CB 1.313 43.443 42.059 0.119 0.000 1.221 75 L HN 0.660 nan 8.230 nan 0.000 0.418 76 c N 2.967 121.655 118.600 0.147 0.000 2.435 76 c HA 0.821 5.391 4.570 -0.001 0.000 0.375 76 c C 0.961 175.112 174.090 0.102 0.000 1.281 76 c CA 0.267 56.674 56.329 0.130 0.000 1.963 76 c CB 0.216 42.732 42.510 0.010 0.000 2.490 76 c HN 1.059 nan 8.230 nan 0.000 0.557 77 G N 5.254 114.137 108.800 0.138 0.000 2.525 77 G HA2 0.014 3.973 3.960 -0.001 0.000 0.685 77 G HA3 0.014 3.973 3.960 -0.001 0.000 0.685 77 G C -3.317 171.641 174.900 0.097 0.000 1.290 77 G CA -1.139 44.021 45.100 0.099 0.000 0.915 77 G HN 0.494 nan 8.290 nan 0.000 0.548 78 P HA 0.548 nan 4.420 nan 0.000 0.275 78 P C 0.110 177.448 177.300 0.062 0.000 1.227 78 P CA 0.515 63.646 63.100 0.052 0.000 0.781 78 P CB 1.134 32.857 31.700 0.037 0.000 0.906 79 A N 2.343 125.189 122.820 0.044 0.000 2.354 79 A HA 0.195 4.514 4.320 -0.001 0.000 0.269 79 A C 0.873 178.480 177.584 0.039 0.000 1.109 79 A CA -0.268 51.795 52.037 0.043 0.000 0.800 79 A CB 0.158 19.166 19.000 0.014 0.000 1.045 79 A HN 0.626 nan 8.150 nan 0.000 0.489 80 E N 0.328 120.556 120.200 0.047 0.000 2.364 80 E HA 0.022 4.372 4.350 -0.001 0.000 0.196 80 E C -0.227 176.389 176.600 0.027 0.000 0.990 80 E CA 0.650 57.072 56.400 0.037 0.000 0.886 80 E CB 0.187 29.913 29.700 0.043 0.000 0.866 80 E HN 0.888 nan 8.360 nan 0.000 0.493 81 N N -1.058 117.658 118.700 0.026 0.000 2.853 81 N HA 0.087 4.827 4.740 -0.001 0.000 0.258 81 N C 0.043 175.557 175.510 0.007 0.000 1.444 81 N CA -0.690 52.370 53.050 0.015 0.000 0.837 81 N CB 0.754 39.251 38.487 0.016 0.000 1.489 81 N HN -0.329 nan 8.380 nan 0.000 0.529 82 K N 0.057 120.457 120.400 -0.001 0.000 2.057 82 K HA 0.073 4.393 4.320 -0.001 0.000 0.207 82 K C 1.075 177.664 176.600 -0.017 0.000 1.049 82 K CA 1.575 57.856 56.287 -0.010 0.000 0.931 82 K CB -0.812 31.681 32.500 -0.010 0.000 0.714 82 K HN 0.664 nan 8.250 nan 0.000 0.440 83 c N 0.719 119.313 118.600 -0.011 0.000 2.429 83 c HA -0.079 4.491 4.570 -0.001 0.000 0.277 83 c C 2.539 176.619 174.090 -0.015 0.000 1.262 83 c CA 0.793 57.111 56.329 -0.018 0.000 1.733 83 c CB -0.764 41.739 42.510 -0.011 0.000 2.010 83 c HN 0.577 nan 8.230 nan 0.000 0.483 84 Q N 0.350 120.157 119.800 0.012 0.000 2.084 84 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 84 Q C 2.225 178.161 176.000 -0.107 0.000 0.978 84 Q CA 1.706 57.524 55.803 0.025 0.000 0.844 84 Q CB -0.272 28.521 28.738 0.093 0.000 0.898 84 Q HN 0.743 nan 8.270 nan 0.000 0.426 85 E N 0.366 120.524 120.200 -0.071 0.000 2.077 85 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 85 E C 1.836 178.367 176.600 -0.115 0.000 0.989 85 E CA 0.720 57.065 56.400 -0.090 0.000 0.800 85 E CB 0.103 29.776 29.700 -0.045 0.000 0.746 85 E HN 0.158 nan 8.360 nan 0.000 0.452 86 L N 0.766 121.938 121.223 -0.086 0.000 2.027 86 L HA -0.143 4.196 4.340 -0.001 0.000 0.206 86 L C 2.359 179.176 176.870 -0.087 0.000 1.074 86 L CA 1.440 56.237 54.840 -0.071 0.000 0.745 86 L CB -0.613 41.416 42.059 -0.050 0.000 0.898 86 L HN 0.260 nan 8.230 nan 0.000 0.433 87 L N -2.027 119.128 121.223 -0.115 0.000 2.046 87 L HA -0.285 4.054 4.340 -0.001 0.000 0.208 87 L C 2.765 179.497 176.870 -0.231 0.000 1.077 87 L CA 1.258 56.047 54.840 -0.085 0.000 0.747 87 L CB -0.774 41.283 42.059 -0.003 0.000 0.896 87 L HN 0.414 nan 8.230 nan 0.000 0.432 88 c N 0.497 118.684 118.600 -0.688 0.000 2.425 88 c HA -0.148 4.422 4.570 -0.001 0.000 0.277 88 c C 2.861 176.775 174.090 -0.294 0.000 1.280 88 c CA 0.896 56.704 56.329 -0.869 0.000 1.744 88 c CB -0.596 41.330 42.510 -0.974 0.000 1.989 88 c HN 0.392 nan 8.230 nan 0.000 0.491 89 K N -0.446 119.842 120.400 -0.187 0.000 2.097 89 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 89 K C 2.040 178.621 176.600 -0.032 0.000 1.049 89 K CA 1.829 58.065 56.287 -0.086 0.000 0.933 89 K CB -0.334 32.128 32.500 -0.064 0.000 0.717 89 K HN 0.586 nan 8.250 nan 0.000 0.442 90 c N 1.400 120.008 118.600 0.013 0.000 2.453 90 c HA -0.092 4.478 4.570 -0.001 0.000 0.277 90 c C 2.168 176.355 174.090 0.161 0.000 1.262 90 c CA 0.709 57.096 56.329 0.096 0.000 1.718 90 c CB -0.643 41.974 42.510 0.177 0.000 2.031 90 c HN 0.483 nan 8.230 nan 0.000 0.480 91 D N 0.008 120.499 120.400 0.153 0.000 2.149 91 D HA -0.144 4.496 4.640 -0.001 0.000 0.201 91 D C 2.140 178.398 176.300 -0.069 0.000 0.972 91 D CA 0.942 54.983 54.000 0.069 0.000 0.835 91 D CB -0.696 40.175 40.800 0.119 0.000 0.966 91 D HN 0.624 nan 8.370 nan 0.000 0.476 92 Q N 0.748 120.508 119.800 -0.066 0.000 2.084 92 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 92 Q C 2.036 177.999 176.000 -0.060 0.000 0.978 92 Q CA 1.451 57.213 55.803 -0.069 0.000 0.844 92 Q CB 0.056 28.766 28.738 -0.048 0.000 0.898 92 Q HN 0.322 nan 8.270 nan 0.000 0.426 93 E N 0.251 120.425 120.200 -0.043 0.000 2.047 93 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 93 E C 2.047 178.600 176.600 -0.078 0.000 0.987 93 E CA 1.105 57.480 56.400 -0.043 0.000 0.799 93 E CB -0.213 29.476 29.700 -0.019 0.000 0.752 93 E HN 0.545 nan 8.360 nan 0.000 0.449 94 I N 0.327 120.827 120.570 -0.117 0.000 2.315 94 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 94 I C 2.296 178.268 176.117 -0.242 0.000 1.117 94 I CA 1.095 62.255 61.300 -0.234 0.000 1.404 94 I CB -0.156 37.532 38.000 -0.521 0.000 1.071 94 I HN 0.212 nan 8.210 nan 0.000 0.419 95 A N 0.940 123.637 122.820 -0.205 0.000 1.883 95 A HA -0.297 4.023 4.320 -0.001 0.000 0.217 95 A C 1.983 179.501 177.584 -0.110 0.000 1.186 95 A CA 2.430 54.370 52.037 -0.162 0.000 0.624 95 A CB -1.204 17.718 19.000 -0.130 0.000 0.822 95 A HN 0.611 nan 8.150 nan 0.000 0.444 96 N N -1.108 117.542 118.700 -0.083 0.000 2.120 96 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 96 N C 1.790 177.263 175.510 -0.062 0.000 1.024 96 N CA 1.242 54.259 53.050 -0.054 0.000 0.852 96 N CB -0.353 38.110 38.487 -0.040 0.000 1.003 96 N HN 0.596 nan 8.380 nan 0.000 0.424 97 c N 0.748 119.297 118.600 -0.085 0.000 2.425 97 c HA 0.022 4.591 4.570 -0.001 0.000 0.277 97 c C 2.300 176.333 174.090 -0.093 0.000 1.280 97 c CA 0.565 56.844 56.329 -0.082 0.000 1.744 97 c CB -1.109 41.347 42.510 -0.090 0.000 1.989 97 c HN 0.391 nan 8.230 nan 0.000 0.491 98 L N 0.780 121.917 121.223 -0.144 0.000 2.270 98 L HA 0.100 4.440 4.340 -0.001 0.000 0.210 98 L C 2.938 179.780 176.870 -0.045 0.000 1.104 98 L CA 0.932 55.678 54.840 -0.157 0.000 0.804 98 L CB -0.760 41.080 42.059 -0.365 0.000 0.937 98 L HN 0.343 nan 8.230 nan 0.000 0.450 99 A N 0.231 123.030 122.820 -0.035 0.000 1.954 99 A HA -0.302 4.017 4.320 -0.001 0.000 0.222 99 A C 1.903 179.502 177.584 0.024 0.000 1.199 99 A CA 2.034 54.074 52.037 0.005 0.000 0.657 99 A CB -0.452 18.547 19.000 -0.002 0.000 0.823 99 A HN 0.583 nan 8.150 nan 0.000 0.463 100 Q N -0.267 119.542 119.800 0.016 0.000 2.186 100 Q HA 0.160 4.500 4.340 -0.001 0.000 0.241 100 Q C -0.128 175.896 176.000 0.039 0.000 0.849 100 Q CA 0.233 56.052 55.803 0.026 0.000 1.053 100 Q CB 0.542 29.288 28.738 0.014 0.000 1.146 100 Q HN 0.746 nan 8.270 nan 0.000 0.475 101 T N -2.585 112.002 114.554 0.055 0.000 2.899 101 T HA 0.337 4.687 4.350 -0.001 0.000 0.284 101 T C -0.100 174.669 174.700 0.114 0.000 1.004 101 T CA -0.779 61.366 62.100 0.076 0.000 1.043 101 T CB 2.014 70.926 68.868 0.073 0.000 1.013 101 T HN 0.119 nan 8.240 nan 0.000 0.518 102 E N 0.526 120.800 120.200 0.123 0.000 2.175 102 E HA 0.284 4.633 4.350 -0.001 0.000 0.278 102 E C -1.575 175.153 176.600 0.214 0.000 0.969 102 E CA -0.871 55.619 56.400 0.149 0.000 0.796 102 E CB 0.844 30.614 29.700 0.116 0.000 1.104 102 E HN 0.689 nan 8.360 nan 0.000 0.395 103 Y N 4.416 124.782 120.300 0.110 0.000 2.313 103 Y HA 0.231 4.781 4.550 0.000 0.000 0.332 103 Y C -0.426 175.594 175.900 0.200 0.000 1.071 103 Y CA -0.386 57.807 58.100 0.156 0.000 1.169 103 Y CB 0.875 39.380 38.460 0.075 0.000 1.192 103 Y HN 0.443 nan 8.280 nan 0.000 0.487 104 N N 6.519 125.220 118.700 0.002 0.000 2.518 104 N HA 0.048 4.788 4.740 -0.001 0.000 0.254 104 N C 0.460 175.886 175.510 -0.140 0.000 0.979 104 N CA -0.271 52.771 53.050 -0.013 0.000 0.930 104 N CB 1.272 39.736 38.487 -0.038 0.000 1.152 104 N HN 0.922 nan 8.380 nan 0.000 0.505 105 L N 5.175 126.435 121.223 0.062 0.000 2.137 105 L HA -0.147 4.192 4.340 -0.001 0.000 0.213 105 L C 1.738 178.568 176.870 -0.068 0.000 1.085 105 L CA 1.910 56.825 54.840 0.125 0.000 0.760 105 L CB -0.143 42.000 42.059 0.140 0.000 0.893 105 L HN 0.515 nan 8.230 nan 0.000 0.434 106 K N -1.635 118.615 120.400 -0.250 0.000 2.211 106 K HA -0.197 4.123 4.320 -0.001 0.000 0.204 106 K C 1.449 177.801 176.600 -0.413 0.000 1.047 106 K CA 1.576 57.645 56.287 -0.365 0.000 0.935 106 K CB -0.287 31.881 32.500 -0.554 0.000 0.728 106 K HN 0.378 nan 8.250 nan 0.000 0.452 107 Y N 0.200 120.274 120.300 -0.377 0.000 2.462 107 Y HA 0.132 4.682 4.550 -0.000 0.000 0.261 107 Y C 0.452 175.989 175.900 -0.604 0.000 1.146 107 Y CA -1.093 56.602 58.100 -0.675 0.000 1.283 107 Y CB -0.103 37.542 38.460 -1.358 0.000 1.090 107 Y HN -0.035 nan 8.280 nan 0.000 0.526 108 L N 0.320 121.463 121.223 -0.132 0.000 2.500 108 L HA 0.106 4.446 4.340 -0.001 0.000 0.272 108 L C -0.276 176.776 176.870 0.303 0.000 1.149 108 L CA 0.011 54.974 54.840 0.205 0.000 0.897 108 L CB -0.881 41.413 42.059 0.392 0.000 1.178 108 L HN 0.344 nan 8.230 nan 0.000 0.473 109 F N 3.479 123.488 119.950 0.099 0.000 3.080 109 F HA -0.306 4.220 4.527 -0.001 0.000 0.292 109 F C 0.103 175.921 175.800 0.031 0.000 0.891 109 F CA 0.963 59.002 58.000 0.064 0.000 1.086 109 F CB -2.253 36.777 39.000 0.049 0.000 1.095 109 F HN 0.557 nan 8.300 nan 0.000 0.633 110 Y N 2.374 122.663 120.300 -0.019 0.000 2.702 110 Y HA 0.273 4.822 4.550 -0.001 0.000 0.336 110 Y C -1.776 174.050 175.900 -0.124 0.000 1.235 110 Y CA -2.085 55.969 58.100 -0.077 0.000 1.492 110 Y CB 0.362 38.755 38.460 -0.112 0.000 1.308 110 Y HN -0.138 nan 8.280 nan 0.000 0.589 111 P HA 0.010 nan 4.420 nan 0.000 0.270 111 P C -0.153 176.748 177.300 -0.665 0.000 1.242 111 P CA 0.145 62.802 63.100 -0.738 0.000 0.768 111 P CB 0.967 31.938 31.700 -1.215 0.000 0.820 112 Q N 3.786 123.406 119.800 -0.300 0.000 2.170 112 Q HA -0.172 4.168 4.340 -0.001 0.000 0.203 112 Q C 1.326 177.259 176.000 -0.111 0.000 0.976 112 Q CA 1.763 57.450 55.803 -0.193 0.000 0.858 112 Q CB -0.779 27.908 28.738 -0.085 0.000 0.907 112 Q HN 0.590 nan 8.270 nan 0.000 0.433 113 F N -1.988 117.935 119.950 -0.046 0.000 2.641 113 F HA 0.099 4.626 4.527 -0.001 0.000 0.298 113 F C 0.972 176.764 175.800 -0.014 0.000 1.146 113 F CA 0.475 58.472 58.000 -0.004 0.000 1.464 113 F CB -0.344 38.643 39.000 -0.021 0.000 1.101 113 F HN 0.003 nan 8.300 nan 0.000 0.585 114 L N -0.015 120.915 121.223 -0.487 0.000 2.592 114 L HA 0.142 4.482 4.340 -0.001 0.000 0.227 114 L C 0.171 177.039 176.870 -0.005 0.000 1.127 114 L CA -0.314 54.359 54.840 -0.279 0.000 0.884 114 L CB -0.310 41.406 42.059 -0.571 0.000 1.065 114 L HN 0.167 nan 8.230 nan 0.000 0.457 115 c N 0.866 119.478 118.600 0.020 0.000 2.347 115 c HA 0.276 4.845 4.570 -0.001 0.000 0.353 115 c C 0.711 174.901 174.090 0.167 0.000 1.273 115 c CA -1.221 55.146 56.329 0.063 0.000 1.861 115 c CB 0.364 42.788 42.510 -0.144 0.000 2.420 115 c HN 0.300 nan 8.230 nan 0.000 0.542 116 E N 3.759 124.030 120.200 0.119 0.000 2.459 116 E HA 0.022 4.372 4.350 -0.001 0.000 0.264 116 E C -1.666 175.012 176.600 0.131 0.000 1.055 116 E CA -0.673 55.790 56.400 0.105 0.000 0.957 116 E CB 0.100 29.841 29.700 0.068 0.000 0.952 116 E HN 0.425 nan 8.360 nan 0.000 0.448 117 P HA -0.052 nan 4.420 nan 0.000 0.217 117 P C -0.554 176.721 177.300 -0.042 0.000 1.151 117 P CA 1.069 64.099 63.100 -0.116 0.000 0.828 117 P CB 0.356 32.005 31.700 -0.085 0.000 0.788 118 D N -0.948 119.468 120.400 0.027 0.000 2.283 118 D HA 0.356 4.996 4.640 -0.001 0.000 0.248 118 D C 0.050 176.417 176.300 0.112 0.000 1.072 118 D CA 0.227 54.262 54.000 0.058 0.000 0.929 118 D CB 0.675 41.502 40.800 0.044 0.000 1.182 118 D HN -0.120 nan 8.370 nan 0.000 0.433 119 S N 0.593 116.378 115.700 0.143 0.000 2.570 119 S HA 0.601 5.070 4.470 -0.001 0.000 0.286 119 S C -2.531 172.133 174.600 0.107 0.000 1.099 119 S CA -1.194 57.124 58.200 0.196 0.000 0.913 119 S CB 1.858 65.305 63.200 0.410 0.000 1.085 119 S HN 0.220 nan 8.310 nan 0.000 0.480 120 P HA 0.176 nan 4.420 nan 0.000 0.267 120 P C -0.741 176.660 177.300 0.170 0.000 1.200 120 P CA -0.416 62.683 63.100 -0.002 0.000 0.772 120 P CB 0.240 31.845 31.700 -0.159 0.000 0.855 121 K N 1.787 122.283 120.400 0.160 0.000 2.276 121 K HA 0.233 4.552 4.320 -0.001 0.000 0.259 121 K C -0.642 176.074 176.600 0.194 0.000 1.001 121 K CA -0.075 56.306 56.287 0.156 0.000 0.927 121 K CB -0.349 32.208 32.500 0.095 0.000 0.969 121 K HN 0.274 nan 8.250 nan 0.000 0.490 122 c N 2.492 121.157 118.600 0.108 0.000 2.401 122 c HA 0.290 4.860 4.570 -0.001 0.000 0.365 122 c C 0.224 174.336 174.090 0.036 0.000 1.250 122 c CA -0.692 55.662 56.329 0.042 0.000 2.131 122 c CB 0.035 42.531 42.510 -0.024 0.000 2.445 122 c HN 0.810 nan 8.230 nan 0.000 0.550 123 D N 0.000 120.413 120.400 0.022 0.000 6.856 123 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 123 D CA 0.000 54.007 54.000 0.012 0.000 0.868 123 D CB 0.000 40.800 40.800 0.000 0.000 0.688 123 D HN 0.000 nan 8.370 nan 0.000 0.683