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 3c6l_1_C DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGTYG ISVYQSPGDI GQYTFEFDGD ELFYVDLDKK ETVWMLPEFG DATA SEQUENCE QLASFDPQGG LQNIAVVKHN LGVLTKRSNS TPATNEAPQA TVFPKSPVLL DATA SEQUENCE GQPNTLIcFV DNIFPPVINI TWLRNSKSVA DGVYETSFFV NRDYSFHKLS DATA SEQUENCE YLTFIPSDDD IYDcKVEHWG LEEPVLKHWE PE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.121 176.117 0.007 0.000 1.063 1 I CA 0.000 61.307 61.300 0.012 0.000 1.566 1 I CB 0.000 38.011 38.000 0.018 0.000 1.214 2 E N 0.331 120.536 120.200 0.009 0.000 8.397 2 E HA 0.150 4.484 4.350 -0.026 0.000 0.427 2 E C -0.404 176.191 176.600 -0.007 0.000 1.445 2 E CA 0.710 57.113 56.400 0.005 0.000 2.591 2 E CB -0.932 28.769 29.700 0.002 0.000 1.208 2 E HN 1.756 nan 8.360 nan 0.000 0.380 3 A N 0.938 123.752 122.820 -0.011 0.000 1.604 3 A HA -0.002 4.302 4.320 -0.026 0.000 0.338 3 A C -0.127 177.423 177.584 -0.057 0.000 1.035 3 A CA 1.838 53.859 52.037 -0.027 0.000 1.551 3 A CB -0.551 18.432 19.000 -0.029 0.000 0.650 3 A HN 0.455 nan 8.150 nan 0.000 0.177 4 D N -0.249 120.109 120.400 -0.069 0.000 3.103 4 D HA 0.363 4.988 4.640 -0.026 0.000 0.337 4 D C 0.064 176.282 176.300 -0.136 0.000 1.356 4 D CA -0.418 53.480 54.000 -0.171 0.000 0.951 4 D CB 0.033 40.752 40.800 -0.135 0.000 1.438 4 D HN 0.709 nan 8.370 nan 0.000 0.562 5 H N -0.545 118.542 119.070 0.028 0.000 3.123 5 H HA 0.179 4.720 4.556 -0.025 0.000 0.365 5 H C -0.127 175.176 175.328 -0.042 0.000 1.278 5 H CA 0.654 56.684 56.048 -0.030 0.000 1.380 5 H CB 0.237 30.062 29.762 0.106 0.000 1.304 5 H HN -0.041 nan 8.280 nan 0.000 0.595 6 V N -0.436 119.480 119.914 0.002 0.000 2.817 6 V HA 0.479 4.583 4.120 -0.026 0.000 0.303 6 V C 0.253 176.273 176.094 -0.123 0.000 1.151 6 V CA -0.644 61.633 62.300 -0.039 0.000 0.929 6 V CB 2.291 34.070 31.823 -0.073 0.000 1.030 6 V HN 1.024 nan 8.190 nan 0.000 0.427 7 G N 1.128 109.860 108.800 -0.114 0.000 2.666 7 G HA2 0.603 4.547 3.960 -0.026 0.000 0.303 7 G HA3 0.603 4.547 3.960 -0.026 0.000 0.303 7 G C -0.665 173.849 174.900 -0.645 0.000 1.412 7 G CA -0.471 44.442 45.100 -0.312 0.000 0.979 7 G HN 0.547 nan 8.290 nan 0.000 0.507 8 T N 2.355 116.605 114.554 -0.507 0.000 2.738 8 T HA 0.312 4.646 4.350 -0.026 0.000 0.298 8 T C -1.047 173.251 174.700 -0.669 0.000 0.962 8 T CA 0.047 61.870 62.100 -0.461 0.000 0.972 8 T CB 0.319 69.028 68.868 -0.265 0.000 0.928 8 T HN 0.335 nan 8.240 nan 0.000 0.474 9 Y N 1.618 121.687 120.300 -0.385 0.000 2.721 9 Y HA 0.541 5.076 4.550 -0.026 0.000 0.328 9 Y C 1.031 176.453 175.900 -0.797 0.000 1.003 9 Y CA -1.453 56.133 58.100 -0.856 0.000 1.275 9 Y CB 0.842 39.107 38.460 -0.325 0.000 1.097 9 Y HN 0.951 nan 8.280 nan 0.000 0.514 10 G N 2.812 111.058 108.800 -0.923 0.000 2.338 10 G HA2 -0.154 3.790 3.960 -0.026 0.000 0.115 10 G HA3 -0.154 3.790 3.960 -0.026 0.000 0.115 10 G C -0.487 174.150 174.900 -0.438 0.000 1.053 10 G CA -0.924 43.904 45.100 -0.454 0.000 0.733 10 G HN 0.501 nan 8.290 nan 0.000 0.482 11 I N 1.962 122.198 120.570 -0.557 0.000 2.436 11 I HA 0.334 4.488 4.170 -0.026 0.000 0.289 11 I C 0.398 176.258 176.117 -0.428 0.000 1.083 11 I CA 0.289 61.380 61.300 -0.349 0.000 1.372 11 I CB 1.120 38.970 38.000 -0.249 0.000 1.408 11 I HN 0.145 nan 8.210 nan 0.000 0.516 12 S N 5.754 121.346 115.700 -0.180 0.000 2.552 12 S HA 0.639 5.094 4.470 -0.026 0.000 0.314 12 S C -0.247 174.388 174.600 0.057 0.000 1.099 12 S CA -0.669 57.513 58.200 -0.030 0.000 1.070 12 S CB 1.792 65.057 63.200 0.108 0.000 0.998 12 S HN 0.291 nan 8.310 nan 0.000 0.474 13 V N 3.074 123.032 119.914 0.074 0.000 3.046 13 V HA 0.693 4.798 4.120 -0.026 0.000 0.316 13 V C -1.392 174.796 176.094 0.157 0.000 1.104 13 V CA -0.784 61.566 62.300 0.083 0.000 1.006 13 V CB 1.867 33.656 31.823 -0.057 0.000 1.058 13 V HN 0.859 nan 8.190 nan 0.000 0.440 14 Y N 1.184 121.463 120.300 -0.035 0.000 2.357 14 Y HA 0.411 4.949 4.550 -0.021 0.000 0.319 14 Y C -0.892 174.984 175.900 -0.040 0.000 1.225 14 Y CA -0.539 57.541 58.100 -0.034 0.000 1.095 14 Y CB 1.653 40.120 38.460 0.011 0.000 1.302 14 Y HN 0.683 nan 8.280 nan 0.000 0.429 15 Q N 3.210 122.596 119.800 -0.690 0.000 2.322 15 Q HA 0.375 4.700 4.340 -0.026 0.000 0.265 15 Q C 0.486 176.147 176.000 -0.565 0.000 0.985 15 Q CA -0.152 55.379 55.803 -0.453 0.000 0.849 15 Q CB 2.084 30.631 28.738 -0.319 0.000 1.274 15 Q HN 0.830 nan 8.270 nan 0.000 0.449 16 S N 2.371 117.924 115.700 -0.244 0.000 2.371 16 S HA -0.041 4.414 4.470 -0.026 0.000 0.224 16 S C -0.457 174.098 174.600 -0.076 0.000 1.029 16 S CA 0.670 58.812 58.200 -0.097 0.000 0.978 16 S CB -1.075 62.138 63.200 0.021 0.000 0.833 16 S HN 0.597 nan 8.310 nan 0.000 0.466 17 P HA 0.045 nan 4.420 nan 0.000 0.218 17 P C 1.386 178.657 177.300 -0.049 0.000 1.148 17 P CA 1.774 64.837 63.100 -0.062 0.000 0.822 17 P CB -0.575 31.072 31.700 -0.090 0.000 0.784 18 G N -1.382 107.373 108.800 -0.074 0.000 3.062 18 G HA2 0.061 4.006 3.960 -0.026 0.000 0.228 18 G HA3 0.061 4.006 3.960 -0.026 0.000 0.228 18 G C -0.156 174.694 174.900 -0.085 0.000 1.094 18 G CA 0.219 45.288 45.100 -0.051 0.000 0.782 18 G HN 0.123 nan 8.290 nan 0.000 0.541 19 D N -0.419 119.883 120.400 -0.163 0.000 2.746 19 D HA -0.152 4.473 4.640 -0.026 0.000 0.236 19 D C -0.046 176.147 176.300 -0.177 0.000 1.129 19 D CA 0.458 54.378 54.000 -0.133 0.000 0.691 19 D CB -1.212 39.619 40.800 0.052 0.000 1.077 19 D HN 0.403 nan 8.370 nan 0.000 0.432 20 I N -0.203 120.145 120.570 -0.371 0.000 2.392 20 I HA 0.649 4.804 4.170 -0.026 0.000 0.295 20 I C 1.283 177.233 176.117 -0.279 0.000 0.985 20 I CA -0.330 60.823 61.300 -0.245 0.000 1.221 20 I CB 2.024 39.884 38.000 -0.233 0.000 1.366 20 I HN 0.075 nan 8.210 nan 0.000 0.467 21 G N 4.152 112.935 108.800 -0.028 0.000 2.619 21 G HA2 0.632 4.577 3.960 -0.026 0.000 0.296 21 G HA3 0.632 4.577 3.960 -0.026 0.000 0.296 21 G C -1.904 173.032 174.900 0.060 0.000 1.334 21 G CA -0.429 44.743 45.100 0.120 0.000 0.934 21 G HN 0.541 nan 8.290 nan 0.000 0.476 22 Q N -0.096 119.744 119.800 0.066 0.000 2.284 22 Q HA 0.456 4.781 4.340 -0.026 0.000 0.269 22 Q C -2.304 173.779 176.000 0.139 0.000 1.026 22 Q CA -0.828 55.016 55.803 0.068 0.000 0.831 22 Q CB 2.865 31.551 28.738 -0.087 0.000 1.322 22 Q HN 0.592 nan 8.270 nan 0.000 0.419 23 Y N 2.038 122.407 120.300 0.116 0.000 2.350 23 Y HA 0.581 5.120 4.550 -0.018 0.000 0.338 23 Y C -0.804 175.188 175.900 0.153 0.000 0.961 23 Y CA -0.035 58.143 58.100 0.130 0.000 1.100 23 Y CB 2.092 40.645 38.460 0.154 0.000 1.179 23 Y HN 0.654 nan 8.280 nan 0.000 0.454 24 T N 4.742 119.125 114.554 -0.285 0.000 2.864 24 T HA 0.637 4.972 4.350 -0.026 0.000 0.299 24 T C -2.187 172.349 174.700 -0.274 0.000 1.166 24 T CA -0.456 61.567 62.100 -0.127 0.000 1.007 24 T CB 0.881 69.659 68.868 -0.150 0.000 1.219 24 T HN 0.352 nan 8.240 nan 0.000 0.506 25 F N 1.517 121.108 119.950 -0.598 0.000 2.536 25 F HA 0.587 5.098 4.527 -0.028 0.000 0.322 25 F C -0.075 175.438 175.800 -0.478 0.000 1.144 25 F CA -0.594 57.008 58.000 -0.663 0.000 0.924 25 F CB 2.171 40.302 39.000 -1.448 0.000 1.181 25 F HN 0.622 nan 8.300 nan 0.000 0.438 26 E N 3.521 123.619 120.200 -0.170 0.000 2.266 26 E HA 0.443 4.778 4.350 -0.026 0.000 0.268 26 E C -1.761 174.893 176.600 0.091 0.000 0.879 26 E CA -0.866 55.504 56.400 -0.051 0.000 0.762 26 E CB 2.793 32.428 29.700 -0.107 0.000 1.199 26 E HN 0.356 nan 8.360 nan 0.000 0.422 27 F N 3.042 123.016 119.950 0.040 0.000 2.460 27 F HA 0.306 4.817 4.527 -0.026 0.000 0.341 27 F C -0.428 175.436 175.800 0.107 0.000 1.130 27 F CA -0.885 57.160 58.000 0.075 0.000 0.962 27 F CB 0.877 39.997 39.000 0.200 0.000 1.171 27 F HN 0.447 nan 8.300 nan 0.000 0.436 28 D N 4.588 124.657 120.400 -0.553 0.000 2.800 28 D HA -0.158 4.467 4.640 -0.026 0.000 0.232 28 D C 1.204 177.458 176.300 -0.077 0.000 1.137 28 D CA 1.811 55.582 54.000 -0.382 0.000 0.718 28 D CB -1.096 39.425 40.800 -0.466 0.000 1.084 28 D HN 1.283 nan 8.370 nan 0.000 0.432 29 G N -0.776 108.027 108.800 0.005 0.000 2.267 29 G HA2 -0.307 3.637 3.960 -0.026 0.000 0.257 29 G HA3 -0.307 3.637 3.960 -0.026 0.000 0.257 29 G C 0.023 175.097 174.900 0.290 0.000 0.998 29 G CA 0.477 45.666 45.100 0.148 0.000 0.620 29 G HN 0.495 nan 8.290 nan 0.000 0.529 30 D N 0.932 121.469 120.400 0.229 0.000 2.210 30 D HA 0.368 4.992 4.640 -0.026 0.000 0.249 30 D C 0.251 176.666 176.300 0.191 0.000 1.062 30 D CA -0.241 53.943 54.000 0.308 0.000 0.891 30 D CB 1.303 42.249 40.800 0.244 0.000 1.186 30 D HN 0.472 nan 8.370 nan 0.000 0.432 31 E N 2.943 123.201 120.200 0.097 0.000 2.070 31 E HA 0.057 4.392 4.350 -0.026 0.000 0.282 31 E C 0.864 177.455 176.600 -0.015 0.000 1.104 31 E CA -0.383 55.926 56.400 -0.150 0.000 0.876 31 E CB 0.422 29.842 29.700 -0.466 0.000 1.055 31 E HN 0.434 nan 8.360 nan 0.000 0.401 32 L N 4.798 126.016 121.223 -0.008 0.000 1.970 32 L HA -0.102 4.222 4.340 -0.026 0.000 0.212 32 L C 0.670 177.530 176.870 -0.017 0.000 1.071 32 L CA 1.462 56.352 54.840 0.083 0.000 0.751 32 L CB -0.311 41.743 42.059 -0.007 0.000 0.889 32 L HN 0.604 nan 8.230 nan 0.000 0.432 33 F N -3.106 116.744 119.950 -0.168 0.000 2.877 33 F HA 0.513 5.025 4.527 -0.025 0.000 0.319 33 F C -1.189 174.562 175.800 -0.083 0.000 1.174 33 F CA -1.995 55.819 58.000 -0.310 0.000 0.903 33 F CB 0.934 39.283 39.000 -1.085 0.000 1.357 33 F HN -0.043 nan 8.300 nan 0.000 0.472 34 Y N -0.622 119.810 120.300 0.220 0.000 2.544 34 Y HA 0.807 5.343 4.550 -0.024 0.000 0.342 34 Y C -2.123 173.893 175.900 0.194 0.000 1.062 34 Y CA -2.114 56.106 58.100 0.199 0.000 1.023 34 Y CB 0.997 39.494 38.460 0.062 0.000 1.308 34 Y HN 0.626 nan 8.280 nan 0.000 0.457 35 V N 3.131 123.108 119.914 0.105 0.000 2.481 35 V HA 0.199 4.304 4.120 -0.026 0.000 0.286 35 V C -0.442 175.570 176.094 -0.138 0.000 1.042 35 V CA -0.520 61.724 62.300 -0.094 0.000 0.928 35 V CB 1.404 33.259 31.823 0.053 0.000 0.986 35 V HN 0.851 nan 8.190 nan 0.000 0.462 36 D N 4.023 124.283 120.400 -0.233 0.000 2.380 36 D HA 0.158 4.782 4.640 -0.026 0.000 0.230 36 D C 0.724 177.025 176.300 0.001 0.000 1.154 36 D CA -0.396 53.554 54.000 -0.084 0.000 0.859 36 D CB 1.547 42.286 40.800 -0.102 0.000 1.045 36 D HN 0.304 nan 8.370 nan 0.000 0.495 37 L N 3.477 124.737 121.223 0.062 0.000 2.447 37 L HA -0.120 4.204 4.340 -0.026 0.000 0.225 37 L C 1.663 178.556 176.870 0.039 0.000 1.148 37 L CA 1.196 56.069 54.840 0.055 0.000 0.808 37 L CB -0.336 41.776 42.059 0.089 0.000 0.928 37 L HN 0.351 nan 8.230 nan 0.000 0.448 38 D N -0.663 119.760 120.400 0.040 0.000 2.468 38 D HA -0.014 4.611 4.640 -0.026 0.000 0.243 38 D C 1.913 178.222 176.300 0.015 0.000 0.994 38 D CA 0.702 54.721 54.000 0.031 0.000 0.932 38 D CB -0.016 40.809 40.800 0.041 0.000 1.078 38 D HN 0.198 nan 8.370 nan 0.000 0.473 39 K N 0.913 121.319 120.400 0.011 0.000 2.504 39 K HA 0.023 4.328 4.320 -0.026 0.000 0.195 39 K C 0.049 176.637 176.600 -0.020 0.000 1.036 39 K CA 0.209 56.495 56.287 -0.002 0.000 0.984 39 K CB 0.179 32.678 32.500 -0.002 0.000 0.788 39 K HN 0.067 nan 8.250 nan 0.000 0.488 40 K N 1.434 121.819 120.400 -0.025 0.000 3.077 40 K HA -0.220 4.084 4.320 -0.026 0.000 0.264 40 K C -0.773 175.793 176.600 -0.058 0.000 1.008 40 K CA 1.158 57.422 56.287 -0.038 0.000 0.740 40 K CB -1.720 30.761 32.500 -0.032 0.000 1.273 40 K HN 0.573 nan 8.250 nan 0.000 0.477 41 E N -1.200 118.953 120.200 -0.078 0.000 2.343 41 E HA 0.436 4.770 4.350 -0.026 0.000 0.270 41 E C -0.806 175.695 176.600 -0.165 0.000 0.895 41 E CA -1.110 55.232 56.400 -0.096 0.000 0.767 41 E CB 1.617 31.276 29.700 -0.070 0.000 1.248 41 E HN -0.054 nan 8.360 nan 0.000 0.440 42 T N 1.366 115.814 114.554 -0.176 0.000 2.869 42 T HA 0.322 4.656 4.350 -0.026 0.000 0.295 42 T C -0.548 173.977 174.700 -0.292 0.000 0.987 42 T CA -0.389 61.520 62.100 -0.319 0.000 1.109 42 T CB 0.780 69.413 68.868 -0.392 0.000 0.932 42 T HN 0.303 nan 8.240 nan 0.000 0.518 43 V N 4.134 123.791 119.914 -0.428 0.000 2.487 43 V HA 0.406 4.510 4.120 -0.026 0.000 0.298 43 V C -0.886 175.172 176.094 -0.059 0.000 1.028 43 V CA -1.107 61.063 62.300 -0.217 0.000 0.860 43 V CB 1.406 32.995 31.823 -0.390 0.000 0.991 43 V HN 0.854 nan 8.190 nan 0.000 0.427 44 W N 4.397 125.777 121.300 0.133 0.000 2.390 44 W HA 0.488 5.132 4.660 -0.026 0.000 0.312 44 W C 1.127 177.744 176.519 0.164 0.000 1.123 44 W CA -0.607 56.866 57.345 0.213 0.000 1.202 44 W CB 1.306 30.877 29.460 0.185 0.000 1.251 44 W HN 0.617 nan 8.180 nan 0.000 0.511 45 M N 2.688 122.486 119.600 0.331 0.000 2.082 45 M HA -0.078 4.387 4.480 -0.026 0.000 0.258 45 M C 0.285 176.638 176.300 0.088 0.000 1.071 45 M CA 2.016 57.427 55.300 0.184 0.000 1.103 45 M CB -0.563 32.108 32.600 0.118 0.000 1.307 45 M HN 0.201 nan 8.290 nan 0.000 0.409 46 L N 1.299 122.543 121.223 0.034 0.000 2.272 46 L HA 0.308 4.633 4.340 -0.026 0.000 0.284 46 L C -1.606 175.311 176.870 0.078 0.000 1.045 46 L CA -1.625 53.155 54.840 -0.099 0.000 0.842 46 L CB 0.614 42.352 42.059 -0.535 0.000 1.224 46 L HN 0.192 nan 8.230 nan 0.000 0.430 47 P HA -0.266 nan 4.420 nan 0.000 0.216 47 P C 0.680 177.996 177.300 0.026 0.000 1.154 47 P CA 1.463 64.607 63.100 0.074 0.000 0.865 47 P CB 0.188 31.906 31.700 0.031 0.000 0.789 48 E N -2.002 118.235 120.200 0.061 0.000 2.533 48 E HA -0.096 4.238 4.350 -0.026 0.000 0.201 48 E C 1.207 177.885 176.600 0.129 0.000 1.097 48 E CA 0.330 56.773 56.400 0.071 0.000 0.887 48 E CB -0.770 28.991 29.700 0.102 0.000 0.855 48 E HN 0.173 nan 8.360 nan 0.000 0.540 49 F N 0.686 120.487 119.950 -0.249 0.000 2.582 49 F HA 0.343 4.854 4.527 -0.027 0.000 0.290 49 F C 2.347 177.551 175.800 -0.994 0.000 1.115 49 F CA 0.442 58.170 58.000 -0.453 0.000 1.445 49 F CB -0.153 38.715 39.000 -0.220 0.000 1.126 49 F HN 0.176 nan 8.300 nan 0.000 0.574 50 G N -0.721 107.550 108.800 -0.882 0.000 2.403 50 G HA2 -0.153 3.792 3.960 -0.026 0.000 0.216 50 G HA3 -0.153 3.792 3.960 -0.026 0.000 0.216 50 G C 1.437 176.045 174.900 -0.485 0.000 1.154 50 G CA 0.214 44.692 45.100 -1.036 0.000 0.784 50 G HN 0.179 nan 8.290 nan 0.000 0.538 51 Q N -0.268 119.349 119.800 -0.306 0.000 2.508 51 Q HA 0.074 4.399 4.340 -0.026 0.000 0.214 51 Q C 2.157 178.032 176.000 -0.208 0.000 0.979 51 Q CA 0.660 56.345 55.803 -0.196 0.000 0.911 51 Q CB 0.081 28.743 28.738 -0.126 0.000 0.969 51 Q HN 0.514 nan 8.270 nan 0.000 0.504 52 L N -1.878 119.168 121.223 -0.296 0.000 2.515 52 L HA 0.281 4.606 4.340 -0.026 0.000 0.202 52 L C 0.823 177.539 176.870 -0.257 0.000 1.056 52 L CA 0.280 54.961 54.840 -0.264 0.000 0.847 52 L CB 0.221 42.093 42.059 -0.311 0.000 1.131 52 L HN -0.077 nan 8.230 nan 0.000 0.484 53 A N -0.472 122.135 122.820 -0.354 0.000 2.344 53 A HA 0.804 5.109 4.320 -0.026 0.000 0.307 53 A C -0.485 177.026 177.584 -0.123 0.000 1.151 53 A CA 0.052 51.964 52.037 -0.208 0.000 0.842 53 A CB 1.570 20.485 19.000 -0.142 0.000 1.350 53 A HN 0.169 nan 8.150 nan 0.000 0.459 54 S N -1.082 114.690 115.700 0.121 0.000 2.656 54 S HA 0.816 5.270 4.470 -0.026 0.000 0.273 54 S C -1.350 173.387 174.600 0.229 0.000 1.168 54 S CA -0.515 57.827 58.200 0.236 0.000 0.817 54 S CB 1.271 64.506 63.200 0.057 0.000 1.146 54 S HN 1.657 nan 8.310 nan 0.000 0.475 55 F N 1.218 121.096 119.950 -0.119 0.000 2.588 55 F HA 0.428 4.942 4.527 -0.022 0.000 0.314 55 F C -1.253 174.390 175.800 -0.261 0.000 1.134 55 F CA -0.518 57.300 58.000 -0.303 0.000 0.961 55 F CB 1.800 40.327 39.000 -0.787 0.000 1.239 55 F HN 0.779 nan 8.300 nan 0.000 0.448 56 D N 7.526 127.364 120.400 -0.936 0.000 2.359 56 D HA 0.212 4.837 4.640 -0.026 0.000 0.250 56 D C -1.861 174.076 176.300 -0.604 0.000 1.264 56 D CA -1.809 51.822 54.000 -0.614 0.000 0.911 56 D CB 1.701 42.186 40.800 -0.525 0.000 1.056 56 D HN 0.274 nan 8.370 nan 0.000 0.499 57 P HA -0.174 nan 4.420 nan 0.000 0.217 57 P C 1.191 178.424 177.300 -0.111 0.000 1.148 57 P CA 0.950 64.005 63.100 -0.074 0.000 0.828 57 P CB 0.373 32.021 31.700 -0.087 0.000 0.783 58 Q N -0.347 119.359 119.800 -0.156 0.000 2.181 58 Q HA -0.068 4.257 4.340 -0.026 0.000 0.205 58 Q C 2.100 178.015 176.000 -0.141 0.000 0.980 58 Q CA 1.907 57.632 55.803 -0.131 0.000 0.862 58 Q CB -1.556 27.107 28.738 -0.125 0.000 0.905 58 Q HN 0.207 nan 8.270 nan 0.000 0.429 59 G N -1.341 107.334 108.800 -0.209 0.000 2.625 59 G HA2 -0.061 3.884 3.960 -0.026 0.000 0.214 59 G HA3 -0.061 3.884 3.960 -0.026 0.000 0.214 59 G C 1.094 175.938 174.900 -0.093 0.000 1.132 59 G CA 0.612 45.621 45.100 -0.152 0.000 0.782 59 G HN 0.495 nan 8.290 nan 0.000 0.538 60 G N 0.787 109.468 108.800 -0.199 0.000 2.524 60 G HA2 0.057 4.002 3.960 -0.026 0.000 0.210 60 G HA3 0.057 4.002 3.960 -0.026 0.000 0.210 60 G C 1.549 176.261 174.900 -0.313 0.000 1.187 60 G CA 0.215 44.914 45.100 -0.668 0.000 0.825 60 G HN 0.265 nan 8.290 nan 0.000 0.558 61 L N 0.792 121.926 121.223 -0.148 0.000 2.137 61 L HA -0.144 4.181 4.340 -0.026 0.000 0.213 61 L C 2.909 179.756 176.870 -0.039 0.000 1.085 61 L CA 1.295 56.100 54.840 -0.058 0.000 0.760 61 L CB -0.370 41.661 42.059 -0.047 0.000 0.893 61 L HN 0.149 nan 8.230 nan 0.000 0.434 62 Q N -0.210 119.560 119.800 -0.049 0.000 1.993 62 Q HA -0.164 4.160 4.340 -0.026 0.000 0.202 62 Q C 2.071 178.081 176.000 0.018 0.000 0.984 62 Q CA 1.440 57.230 55.803 -0.020 0.000 0.837 62 Q CB -0.356 28.372 28.738 -0.016 0.000 0.902 62 Q HN 0.590 nan 8.270 nan 0.000 0.423 63 N N 0.571 119.309 118.700 0.064 0.000 2.348 63 N HA -0.126 4.598 4.740 -0.026 0.000 0.185 63 N C 1.654 177.241 175.510 0.129 0.000 1.019 63 N CA 0.654 53.794 53.050 0.150 0.000 0.880 63 N CB 0.014 38.702 38.487 0.334 0.000 0.965 63 N HN 0.233 nan 8.380 nan 0.000 0.437 64 I N 0.993 121.621 120.570 0.097 0.000 2.439 64 I HA -0.092 4.062 4.170 -0.026 0.000 0.251 64 I C 2.269 178.330 176.117 -0.093 0.000 1.139 64 I CA 0.437 61.763 61.300 0.043 0.000 1.438 64 I CB -1.268 36.771 38.000 0.064 0.000 1.085 64 I HN -0.025 nan 8.210 nan 0.000 0.427 65 A N 0.088 122.874 122.820 -0.057 0.000 2.067 65 A HA -0.026 4.279 4.320 -0.026 0.000 0.217 65 A C 2.405 179.958 177.584 -0.053 0.000 1.156 65 A CA 0.949 52.939 52.037 -0.078 0.000 0.683 65 A CB -0.447 18.521 19.000 -0.052 0.000 0.808 65 A HN 0.237 nan 8.150 nan 0.000 0.455 66 V N -1.057 118.849 119.914 -0.013 0.000 2.725 66 V HA -0.094 4.011 4.120 -0.026 0.000 0.247 66 V C 2.380 178.500 176.094 0.044 0.000 1.058 66 V CA 1.404 63.721 62.300 0.029 0.000 1.080 66 V CB -0.120 31.731 31.823 0.047 0.000 0.713 66 V HN 0.311 nan 8.190 nan 0.000 0.465 67 V N 0.226 120.140 119.914 0.000 0.000 2.591 67 V HA -0.176 3.929 4.120 -0.026 0.000 0.249 67 V C 2.402 178.430 176.094 -0.109 0.000 1.053 67 V CA 1.967 64.263 62.300 -0.008 0.000 1.068 67 V CB -0.430 31.415 31.823 0.037 0.000 0.689 67 V HN 0.552 nan 8.190 nan 0.000 0.462 68 K N -0.167 120.049 120.400 -0.306 0.000 2.063 68 K HA -0.286 4.019 4.320 -0.026 0.000 0.208 68 K C 2.228 178.756 176.600 -0.121 0.000 1.048 68 K CA 2.098 58.076 56.287 -0.515 0.000 0.928 68 K CB -0.274 31.877 32.500 -0.583 0.000 0.713 68 K HN 0.590 nan 8.250 nan 0.000 0.442 69 H N 1.181 120.174 119.070 -0.128 0.000 2.267 69 H HA -0.070 4.475 4.556 -0.018 0.000 0.297 69 H C 1.687 177.001 175.328 -0.022 0.000 1.080 69 H CA 2.394 58.409 56.048 -0.055 0.000 1.278 69 H CB -0.243 29.494 29.762 -0.042 0.000 1.365 69 H HN 0.326 nan 8.280 nan 0.000 0.489 70 N N 0.807 119.465 118.700 -0.070 0.000 2.205 70 N HA -0.148 4.576 4.740 -0.026 0.000 0.186 70 N C 2.197 177.669 175.510 -0.063 0.000 1.015 70 N CA 0.885 53.874 53.050 -0.102 0.000 0.862 70 N CB -0.362 38.121 38.487 -0.007 0.000 0.986 70 N HN 0.352 nan 8.380 nan 0.000 0.429 71 L N 1.381 122.601 121.223 -0.006 0.000 1.989 71 L HA -0.092 4.233 4.340 -0.026 0.000 0.211 71 L C 2.131 179.009 176.870 0.013 0.000 1.071 71 L CA 1.997 56.872 54.840 0.058 0.000 0.749 71 L CB -1.505 40.668 42.059 0.190 0.000 0.890 71 L HN 0.136 nan 8.230 nan 0.000 0.431 72 G N -0.749 108.040 108.800 -0.019 0.000 2.469 72 G HA2 -0.226 3.718 3.960 -0.026 0.000 0.219 72 G HA3 -0.226 3.718 3.960 -0.026 0.000 0.219 72 G C 1.641 176.491 174.900 -0.083 0.000 1.150 72 G CA 1.227 46.304 45.100 -0.040 0.000 0.763 72 G HN 0.379 nan 8.290 nan 0.000 0.561 73 V N 1.008 120.823 119.914 -0.164 0.000 2.283 73 V HA -0.021 4.083 4.120 -0.026 0.000 0.243 73 V C 2.720 178.770 176.094 -0.073 0.000 1.039 73 V CA 0.845 63.057 62.300 -0.146 0.000 1.016 73 V CB -0.433 31.260 31.823 -0.217 0.000 0.650 73 V HN 0.211 nan 8.190 nan 0.000 0.449 74 L N 0.327 121.515 121.223 -0.058 0.000 2.353 74 L HA -0.137 4.188 4.340 -0.026 0.000 0.220 74 L C 2.358 179.223 176.870 -0.009 0.000 1.133 74 L CA 1.903 56.728 54.840 -0.024 0.000 0.798 74 L CB -1.684 40.369 42.059 -0.010 0.000 0.922 74 L HN 0.443 nan 8.230 nan 0.000 0.445 75 T N -0.960 113.590 114.554 -0.007 0.000 2.978 75 T HA -0.081 4.254 4.350 -0.026 0.000 0.262 75 T C 1.936 176.634 174.700 -0.004 0.000 1.063 75 T CA 0.759 62.861 62.100 0.003 0.000 1.140 75 T CB 0.202 69.077 68.868 0.011 0.000 0.886 75 T HN 0.318 nan 8.240 nan 0.000 0.470 76 K N 0.955 121.348 120.400 -0.012 0.000 2.103 76 K HA 0.099 4.404 4.320 -0.026 0.000 0.204 76 K C 2.363 178.957 176.600 -0.010 0.000 1.052 76 K CA 0.721 57.001 56.287 -0.011 0.000 0.945 76 K CB -0.019 32.471 32.500 -0.017 0.000 0.722 76 K HN 0.147 nan 8.250 nan 0.000 0.443 77 R N 0.153 120.645 120.500 -0.013 0.000 2.280 77 R HA 0.011 4.336 4.340 -0.026 0.000 0.207 77 R C 1.864 178.161 176.300 -0.005 0.000 1.043 77 R CA 0.730 56.824 56.100 -0.010 0.000 1.006 77 R CB 0.115 30.407 30.300 -0.013 0.000 0.885 77 R HN -0.008 nan 8.270 nan 0.000 0.467 78 S N 0.058 115.757 115.700 -0.003 0.000 2.539 78 S HA 0.077 4.532 4.470 -0.026 0.000 0.221 78 S C -0.002 174.599 174.600 0.000 0.000 0.987 78 S CA -0.339 57.862 58.200 0.000 0.000 0.929 78 S CB 0.094 63.297 63.200 0.004 0.000 0.832 78 S HN 0.321 nan 8.310 nan 0.000 0.492 79 N N 1.258 119.957 118.700 -0.001 0.000 2.818 79 N HA -0.143 4.581 4.740 -0.026 0.000 0.250 79 N C -0.860 174.649 175.510 -0.001 0.000 1.108 79 N CA 1.039 54.088 53.050 -0.001 0.000 0.745 79 N CB -2.039 36.447 38.487 -0.002 0.000 1.104 79 N HN 0.444 nan 8.380 nan 0.000 0.557 80 S N -1.026 114.674 115.700 0.000 0.000 3.385 80 S HA -0.129 4.326 4.470 -0.026 0.000 0.613 80 S C 0.212 174.812 174.600 0.000 0.000 0.653 80 S CA 0.997 59.197 58.200 0.001 0.000 1.401 80 S CB -0.797 62.401 63.200 -0.003 0.000 1.031 80 S HN 0.758 nan 8.310 nan 0.000 0.883 81 T N 0.786 115.343 114.554 0.005 0.000 2.912 81 T HA 0.821 5.155 4.350 -0.026 0.000 0.299 81 T C -1.672 173.036 174.700 0.013 0.000 1.052 81 T CA -1.408 60.696 62.100 0.006 0.000 0.996 81 T CB 1.660 70.532 68.868 0.008 0.000 1.070 81 T HN 0.414 nan 8.240 nan 0.000 0.465 82 P HA 0.645 nan 4.420 nan 0.000 0.288 82 P C -1.137 176.190 177.300 0.046 0.000 1.291 82 P CA -0.747 62.362 63.100 0.015 0.000 0.766 82 P CB 0.204 31.902 31.700 -0.003 0.000 1.242 83 A N -0.543 122.323 122.820 0.076 0.000 2.402 83 A HA 0.450 4.755 4.320 -0.026 0.000 0.291 83 A C -0.084 177.575 177.584 0.125 0.000 1.051 83 A CA -0.535 51.577 52.037 0.125 0.000 0.716 83 A CB 0.857 20.023 19.000 0.276 0.000 1.223 83 A HN 0.596 nan 8.150 nan 0.000 0.425 84 T N 2.286 116.884 114.554 0.072 0.000 2.908 84 T HA 0.154 4.488 4.350 -0.026 0.000 0.301 84 T C 0.503 175.287 174.700 0.139 0.000 1.019 84 T CA 0.314 62.456 62.100 0.069 0.000 1.152 84 T CB -0.660 68.226 68.868 0.030 0.000 0.966 84 T HN 0.667 nan 8.240 nan 0.000 0.540 85 N N 4.087 122.872 118.700 0.142 0.000 2.508 85 N HA 0.230 4.955 4.740 -0.026 0.000 0.264 85 N C -0.036 175.596 175.510 0.202 0.000 1.216 85 N CA -0.250 52.928 53.050 0.213 0.000 0.943 85 N CB 0.544 39.104 38.487 0.121 0.000 1.113 85 N HN 0.588 nan 8.380 nan 0.000 0.447 86 E N 0.063 120.446 120.200 0.304 0.000 2.232 86 E HA 0.533 4.868 4.350 -0.026 0.000 0.264 86 E C -0.813 175.954 176.600 0.278 0.000 0.973 86 E CA -0.978 55.569 56.400 0.245 0.000 0.849 86 E CB 1.680 31.523 29.700 0.239 0.000 1.198 86 E HN 0.574 nan 8.360 nan 0.000 0.407 87 A N 3.320 126.254 122.820 0.190 0.000 2.366 87 A HA 0.383 4.688 4.320 -0.026 0.000 0.322 87 A C -2.107 175.566 177.584 0.148 0.000 1.397 87 A CA -1.406 50.734 52.037 0.172 0.000 0.984 87 A CB -0.127 18.936 19.000 0.106 0.000 1.149 87 A HN 0.225 nan 8.150 nan 0.000 0.540 88 P HA 0.053 nan 4.420 nan 0.000 0.269 88 P C -0.961 176.373 177.300 0.057 0.000 1.217 88 P CA 0.279 63.423 63.100 0.074 0.000 0.783 88 P CB 0.635 32.333 31.700 -0.003 0.000 0.898 89 Q N 0.410 120.241 119.800 0.051 0.000 2.397 89 Q HA 0.547 4.872 4.340 -0.026 0.000 0.260 89 Q C -0.462 175.590 176.000 0.086 0.000 1.002 89 Q CA -0.711 55.130 55.803 0.063 0.000 0.716 89 Q CB 2.015 30.796 28.738 0.073 0.000 1.258 89 Q HN 0.524 nan 8.270 nan 0.000 0.477 90 A N 1.805 124.651 122.820 0.043 0.000 2.332 90 A HA 0.705 5.010 4.320 -0.026 0.000 0.258 90 A C -0.059 177.576 177.584 0.085 0.000 1.087 90 A CA 0.048 52.108 52.037 0.037 0.000 0.802 90 A CB 0.859 19.832 19.000 -0.045 0.000 1.042 90 A HN 0.535 nan 8.150 nan 0.000 0.489 91 T N 0.945 115.573 114.554 0.124 0.000 3.829 91 T HA 0.359 4.694 4.350 -0.026 0.000 0.332 91 T C -0.847 173.981 174.700 0.214 0.000 0.845 91 T CA -0.359 61.821 62.100 0.133 0.000 1.010 91 T CB 0.639 69.553 68.868 0.077 0.000 1.051 91 T HN 0.534 nan 8.240 nan 0.000 0.465 92 V N 5.213 125.212 119.914 0.141 0.000 2.743 92 V HA 0.914 5.019 4.120 -0.026 0.000 0.301 92 V C -0.267 175.925 176.094 0.162 0.000 1.057 92 V CA -0.394 61.949 62.300 0.071 0.000 1.006 92 V CB 0.953 32.732 31.823 -0.073 0.000 1.024 92 V HN 0.840 nan 8.190 nan 0.000 0.473 93 F N 2.088 121.832 119.950 -0.345 0.000 2.858 93 F HA 0.835 5.346 4.527 -0.026 0.000 0.319 93 F C -3.309 172.229 175.800 -0.435 0.000 1.166 93 F CA -2.485 55.278 58.000 -0.395 0.000 0.899 93 F CB 1.094 40.004 39.000 -0.151 0.000 1.332 93 F HN 0.323 nan 8.300 nan 0.000 0.461 94 P HA 0.336 nan 4.420 nan 0.000 0.287 94 P C -0.601 176.673 177.300 -0.043 0.000 1.279 94 P CA -0.444 62.554 63.100 -0.170 0.000 0.867 94 P CB 2.967 34.689 31.700 0.038 0.000 1.127 95 K N 0.557 120.922 120.400 -0.058 0.000 2.116 95 K HA 0.083 4.387 4.320 -0.026 0.000 0.203 95 K C 0.335 176.972 176.600 0.063 0.000 1.052 95 K CA 1.052 57.344 56.287 0.007 0.000 0.952 95 K CB 0.119 32.620 32.500 0.002 0.000 0.729 95 K HN 0.399 nan 8.250 nan 0.000 0.446 96 S N 0.968 116.697 115.700 0.049 0.000 2.634 96 S HA 0.428 4.882 4.470 -0.026 0.000 0.296 96 S C -2.809 171.844 174.600 0.089 0.000 1.104 96 S CA -1.444 56.791 58.200 0.059 0.000 0.920 96 S CB 1.889 65.103 63.200 0.023 0.000 1.111 96 S HN 0.121 nan 8.310 nan 0.000 0.493 97 P HA 0.069 nan 4.420 nan 0.000 0.267 97 P C -0.794 176.580 177.300 0.125 0.000 1.200 97 P CA -0.135 63.034 63.100 0.115 0.000 0.772 97 P CB 0.244 31.995 31.700 0.085 0.000 0.855 98 V N 4.394 124.421 119.914 0.187 0.000 2.439 98 V HA 0.039 4.143 4.120 -0.026 0.000 0.271 98 V C 0.518 176.693 176.094 0.134 0.000 1.040 98 V CA 0.246 62.675 62.300 0.215 0.000 1.002 98 V CB -0.016 32.016 31.823 0.347 0.000 1.000 98 V HN 0.317 nan 8.190 nan 0.000 0.477 99 L N 6.530 127.805 121.223 0.087 0.000 2.433 99 L HA 0.432 4.757 4.340 -0.026 0.000 0.256 99 L C -0.022 176.878 176.870 0.050 0.000 1.063 99 L CA -0.632 54.242 54.840 0.058 0.000 0.922 99 L CB 0.676 42.755 42.059 0.033 0.000 1.238 99 L HN 0.516 nan 8.230 nan 0.000 0.466 100 L N 3.141 124.406 121.223 0.071 0.000 3.184 100 L HA -0.160 4.165 4.340 -0.026 0.000 0.355 100 L C 1.570 178.465 176.870 0.042 0.000 1.167 100 L CA 1.552 56.434 54.840 0.069 0.000 0.816 100 L CB -0.403 41.692 42.059 0.060 0.000 1.165 100 L HN 0.937 nan 8.230 nan 0.000 0.603 101 G N 1.889 110.714 108.800 0.042 0.000 2.812 101 G HA2 -0.363 3.582 3.960 -0.026 0.000 0.219 101 G HA3 -0.363 3.582 3.960 -0.026 0.000 0.219 101 G C 0.354 175.247 174.900 -0.012 0.000 1.275 101 G CA 0.381 45.493 45.100 0.019 0.000 0.769 101 G HN 0.695 nan 8.290 nan 0.000 0.527 102 Q N 2.880 122.666 119.800 -0.023 0.000 2.244 102 Q HA 0.387 4.712 4.340 -0.026 0.000 0.278 102 Q C -2.147 173.781 176.000 -0.121 0.000 1.093 102 Q CA -1.229 54.542 55.803 -0.054 0.000 0.916 102 Q CB 0.469 29.184 28.738 -0.038 0.000 1.159 102 Q HN 0.320 nan 8.270 nan 0.000 0.384 103 P HA -0.053 nan 4.420 nan 0.000 0.265 103 P C -0.936 176.178 177.300 -0.312 0.000 1.187 103 P CA 0.279 63.239 63.100 -0.234 0.000 0.766 103 P CB 0.584 32.189 31.700 -0.158 0.000 0.820 104 N N 0.481 118.844 118.700 -0.561 0.000 2.732 104 N HA 0.376 5.101 4.740 -0.026 0.000 0.259 104 N C -1.407 173.744 175.510 -0.598 0.000 1.402 104 N CA -0.386 52.322 53.050 -0.570 0.000 0.829 104 N CB 1.790 39.853 38.487 -0.707 0.000 1.495 104 N HN 0.122 nan 8.380 nan 0.000 0.511 105 T N 1.068 115.467 114.554 -0.258 0.000 2.888 105 T HA 0.555 4.890 4.350 -0.026 0.000 0.284 105 T C -0.697 174.031 174.700 0.046 0.000 1.017 105 T CA -0.429 61.620 62.100 -0.085 0.000 1.022 105 T CB 1.491 70.347 68.868 -0.020 0.000 1.013 105 T HN 0.319 nan 8.240 nan 0.000 0.465 106 L N 2.988 124.171 121.223 -0.067 0.000 2.349 106 L HA 0.602 4.927 4.340 -0.026 0.000 0.278 106 L C -1.142 175.495 176.870 -0.389 0.000 0.996 106 L CA -0.621 54.027 54.840 -0.320 0.000 0.825 106 L CB 0.957 42.627 42.059 -0.648 0.000 1.243 106 L HN 0.631 nan 8.230 nan 0.000 0.412 107 I N 4.639 124.863 120.570 -0.577 0.000 2.304 107 I HA 0.222 4.376 4.170 -0.026 0.000 0.291 107 I C -0.299 175.545 176.117 -0.454 0.000 1.018 107 I CA -0.329 60.526 61.300 -0.742 0.000 1.260 107 I CB 1.218 38.436 38.000 -1.303 0.000 1.390 107 I HN 0.583 nan 8.210 nan 0.000 0.475 108 c N 8.207 126.727 118.600 -0.133 0.000 2.146 108 c HA 0.353 4.907 4.570 -0.026 0.000 0.338 108 c C 0.179 174.197 174.090 -0.121 0.000 1.074 108 c CA -0.801 55.413 56.329 -0.193 0.000 1.527 108 c CB -1.345 40.855 42.510 -0.516 0.000 1.915 108 c HN 0.636 nan 8.230 nan 0.000 0.453 109 F N 4.861 124.756 119.950 -0.091 0.000 2.518 109 F HA 0.459 4.971 4.527 -0.025 0.000 0.359 109 F C 0.227 175.983 175.800 -0.073 0.000 1.118 109 F CA 0.630 58.611 58.000 -0.031 0.000 1.287 109 F CB 0.881 39.944 39.000 0.105 0.000 1.132 109 F HN 0.338 nan 8.300 nan 0.000 0.587 110 V N 5.694 125.302 119.914 -0.510 0.000 2.670 110 V HA 0.115 4.220 4.120 -0.026 0.000 0.258 110 V C -0.286 175.637 176.094 -0.284 0.000 0.906 110 V CA -0.898 61.249 62.300 -0.255 0.000 0.887 110 V CB 0.473 32.130 31.823 -0.275 0.000 1.059 110 V HN 0.746 nan 8.190 nan 0.000 0.484 111 D N 2.016 122.409 120.400 -0.011 0.000 2.393 111 D HA 0.096 4.720 4.640 -0.026 0.000 0.246 111 D C 0.748 177.103 176.300 0.092 0.000 1.275 111 D CA 0.156 54.225 54.000 0.115 0.000 0.979 111 D CB 0.578 41.636 40.800 0.430 0.000 1.101 111 D HN 0.584 nan 8.370 nan 0.000 0.505 112 N N -0.205 118.563 118.700 0.114 0.000 2.629 112 N HA -0.197 4.528 4.740 -0.026 0.000 0.278 112 N C -1.208 174.391 175.510 0.148 0.000 1.102 112 N CA 0.434 53.557 53.050 0.120 0.000 0.759 112 N CB -1.029 37.511 38.487 0.088 0.000 0.911 112 N HN 0.275 nan 8.380 nan 0.000 0.553 113 I N 1.572 122.267 120.570 0.209 0.000 2.433 113 I HA 0.627 4.781 4.170 -0.026 0.000 0.292 113 I C -0.547 175.847 176.117 0.461 0.000 1.001 113 I CA -0.888 60.514 61.300 0.171 0.000 1.119 113 I CB 1.343 39.392 38.000 0.082 0.000 1.289 113 I HN 0.209 nan 8.210 nan 0.000 0.438 114 F N 8.451 128.611 119.950 0.349 0.000 2.688 114 F HA 0.329 4.840 4.527 -0.025 0.000 0.332 114 F C -2.671 173.406 175.800 0.462 0.000 1.131 114 F CA -1.119 57.128 58.000 0.413 0.000 1.113 114 F CB 1.748 40.924 39.000 0.292 0.000 1.359 114 F HN 0.203 nan 8.300 nan 0.000 0.551 115 P HA 0.168 nan 4.420 nan 0.000 0.271 115 P C -2.604 174.633 177.300 -0.105 0.000 1.233 115 P CA -1.081 61.768 63.100 -0.418 0.000 0.789 115 P CB 0.283 31.880 31.700 -0.171 0.000 0.951 116 P HA 0.040 nan 4.420 nan 0.000 0.237 116 P C -0.625 176.346 177.300 -0.548 0.000 1.701 116 P CA 0.355 63.053 63.100 -0.670 0.000 0.955 116 P CB -0.506 30.282 31.700 -1.520 0.000 1.937 117 V N 3.053 122.886 119.914 -0.135 0.000 2.445 117 V HA 0.457 4.562 4.120 -0.026 0.000 0.283 117 V C -0.023 175.989 176.094 -0.137 0.000 1.014 117 V CA -0.547 61.649 62.300 -0.174 0.000 0.852 117 V CB 2.180 33.822 31.823 -0.303 0.000 1.021 117 V HN 0.222 nan 8.190 nan 0.000 0.435 118 I N 3.450 123.986 120.570 -0.057 0.000 2.841 118 I HA 0.556 4.710 4.170 -0.026 0.000 0.298 118 I C -1.469 174.583 176.117 -0.108 0.000 1.304 118 I CA -0.477 60.756 61.300 -0.112 0.000 1.019 118 I CB 2.879 40.769 38.000 -0.184 0.000 1.282 118 I HN 0.495 nan 8.210 nan 0.000 0.432 119 N N 7.816 126.443 118.700 -0.122 0.000 2.446 119 N HA 0.551 5.275 4.740 -0.026 0.000 0.265 119 N C -1.202 174.241 175.510 -0.110 0.000 0.975 119 N CA -0.190 52.799 53.050 -0.102 0.000 0.928 119 N CB 2.048 40.482 38.487 -0.089 0.000 1.160 119 N HN 0.411 nan 8.380 nan 0.000 0.495 120 I N 1.581 122.082 120.570 -0.115 0.000 2.418 120 I HA 0.337 4.491 4.170 -0.026 0.000 0.287 120 I C 0.181 176.247 176.117 -0.084 0.000 1.008 120 I CA -0.516 60.696 61.300 -0.146 0.000 1.104 120 I CB 1.872 39.756 38.000 -0.193 0.000 1.264 120 I HN 0.417 nan 8.210 nan 0.000 0.438 121 T N 0.472 114.963 114.554 -0.105 0.000 2.883 121 T HA 0.617 4.952 4.350 -0.026 0.000 0.296 121 T C -1.304 173.371 174.700 -0.041 0.000 1.117 121 T CA -0.787 61.327 62.100 0.022 0.000 1.006 121 T CB 1.699 70.591 68.868 0.039 0.000 1.191 121 T HN 0.365 nan 8.240 nan 0.000 0.508 122 W N 0.057 121.354 121.300 -0.005 0.000 2.647 122 W HA 0.791 5.435 4.660 -0.026 0.000 0.353 122 W C -0.974 175.574 176.519 0.048 0.000 1.080 122 W CA -1.186 56.166 57.345 0.012 0.000 1.208 122 W CB 1.518 30.972 29.460 -0.010 0.000 1.396 122 W HN 0.595 nan 8.180 nan 0.000 0.573 123 L N 2.562 123.989 121.223 0.341 0.000 2.441 123 L HA 0.463 4.788 4.340 -0.026 0.000 0.270 123 L C -0.161 176.898 176.870 0.316 0.000 0.973 123 L CA -0.990 54.001 54.840 0.250 0.000 0.842 123 L CB 1.793 43.943 42.059 0.153 0.000 1.239 123 L HN 0.349 nan 8.230 nan 0.000 0.406 124 R N 3.895 124.563 120.500 0.279 0.000 2.198 124 R HA 0.280 4.605 4.340 -0.026 0.000 0.339 124 R C 0.169 176.522 176.300 0.088 0.000 1.020 124 R CA 0.081 56.330 56.100 0.249 0.000 0.864 124 R CB 0.428 30.891 30.300 0.271 0.000 1.105 124 R HN 0.831 nan 8.270 nan 0.000 0.463 125 N N 1.213 119.924 118.700 0.018 0.000 2.356 125 N HA -0.326 4.398 4.740 -0.026 0.000 0.217 125 N C 0.403 175.936 175.510 0.039 0.000 0.296 125 N CA 2.790 55.840 53.050 0.000 0.000 4.166 125 N CB -1.087 37.392 38.487 -0.013 0.000 0.821 125 N HN 0.665 nan 8.380 nan 0.000 0.229 126 S N -2.171 113.561 115.700 0.054 0.000 2.099 126 S HA 0.177 4.631 4.470 -0.026 0.000 0.253 126 S C -0.070 174.566 174.600 0.061 0.000 0.937 126 S CA -0.367 57.863 58.200 0.051 0.000 1.507 126 S CB 1.192 64.409 63.200 0.029 0.000 1.110 126 S HN 0.276 nan 8.310 nan 0.000 0.532 127 K N 2.311 122.752 120.400 0.067 0.000 2.218 127 K HA 0.519 4.824 4.320 -0.026 0.000 0.276 127 K C -0.312 176.346 176.600 0.097 0.000 1.022 127 K CA -0.041 56.288 56.287 0.070 0.000 0.946 127 K CB 1.255 33.793 32.500 0.062 0.000 1.000 127 K HN 0.240 nan 8.250 nan 0.000 0.468 128 S N 2.235 117.988 115.700 0.088 0.000 2.474 128 S HA 0.107 4.562 4.470 -0.026 0.000 0.276 128 S C -0.345 174.322 174.600 0.110 0.000 1.227 128 S CA -0.772 57.493 58.200 0.108 0.000 1.050 128 S CB 0.529 63.780 63.200 0.084 0.000 0.939 128 S HN 0.392 nan 8.310 nan 0.000 0.490 129 V N 4.860 124.858 119.914 0.140 0.000 2.743 129 V HA 0.804 4.909 4.120 -0.026 0.000 0.301 129 V C 0.703 176.852 176.094 0.091 0.000 1.057 129 V CA 0.533 62.899 62.300 0.110 0.000 1.006 129 V CB 1.430 33.321 31.823 0.114 0.000 1.024 129 V HN 1.076 nan 8.190 nan 0.000 0.473 130 A N 3.141 125.998 122.820 0.060 0.000 2.141 130 A HA 0.373 4.678 4.320 -0.026 0.000 0.201 130 A C 0.646 178.247 177.584 0.028 0.000 1.344 130 A CA -0.118 51.949 52.037 0.050 0.000 0.971 130 A CB 0.009 19.037 19.000 0.047 0.000 1.035 130 A HN 0.762 nan 8.150 nan 0.000 0.480 131 D N 0.353 120.764 120.400 0.017 0.000 2.382 131 D HA 0.402 5.026 4.640 -0.026 0.000 0.245 131 D C 1.096 177.379 176.300 -0.027 0.000 1.120 131 D CA 1.447 55.449 54.000 0.002 0.000 0.890 131 D CB 0.883 41.686 40.800 0.006 0.000 1.201 131 D HN 0.589 nan 8.370 nan 0.000 0.433 132 G N 1.130 109.912 108.800 -0.030 0.000 2.179 132 G HA2 -0.238 3.707 3.960 -0.026 0.000 0.257 132 G HA3 -0.238 3.707 3.960 -0.026 0.000 0.257 132 G C 0.097 174.946 174.900 -0.084 0.000 1.010 132 G CA 0.028 45.093 45.100 -0.059 0.000 0.736 132 G HN 0.433 nan 8.290 nan 0.000 0.513 133 V N 0.874 120.764 119.914 -0.040 0.000 2.328 133 V HA 0.576 4.681 4.120 -0.026 0.000 0.278 133 V C -0.084 176.072 176.094 0.103 0.000 1.021 133 V CA -1.009 61.271 62.300 -0.034 0.000 0.838 133 V CB 1.096 32.915 31.823 -0.007 0.000 0.999 133 V HN 0.345 nan 8.190 nan 0.000 0.447 134 Y N 4.091 124.379 120.300 -0.020 0.000 2.487 134 Y HA 0.736 5.270 4.550 -0.027 0.000 0.337 134 Y C -0.145 175.804 175.900 0.081 0.000 1.076 134 Y CA -1.342 56.752 58.100 -0.009 0.000 1.115 134 Y CB 1.859 40.255 38.460 -0.108 0.000 1.235 134 Y HN 0.698 nan 8.280 nan 0.000 0.468 135 E N 1.829 121.494 120.200 -0.892 0.000 2.343 135 E HA 0.406 4.741 4.350 -0.026 0.000 0.278 135 E C -1.381 174.627 176.600 -0.986 0.000 0.910 135 E CA -0.749 55.251 56.400 -0.666 0.000 0.757 135 E CB 1.647 31.160 29.700 -0.313 0.000 1.218 135 E HN 0.760 nan 8.360 nan 0.000 0.435 136 T N 0.065 114.298 114.554 -0.534 0.000 2.897 136 T HA 0.553 4.888 4.350 -0.026 0.000 0.278 136 T C 0.313 174.829 174.700 -0.307 0.000 0.981 136 T CA -0.689 61.214 62.100 -0.329 0.000 0.973 136 T CB 1.386 70.321 68.868 0.113 0.000 1.092 136 T HN 0.265 nan 8.240 nan 0.000 0.543 137 S N -0.314 115.209 115.700 -0.295 0.000 2.655 137 S HA 0.456 4.911 4.470 -0.026 0.000 0.265 137 S C -0.238 174.287 174.600 -0.124 0.000 1.240 137 S CA -0.724 57.330 58.200 -0.243 0.000 0.986 137 S CB -0.125 62.893 63.200 -0.303 0.000 0.985 137 S HN 0.553 nan 8.310 nan 0.000 0.562 138 F N 1.288 121.123 119.950 -0.193 0.000 2.538 138 F HA 0.257 4.769 4.527 -0.025 0.000 0.371 138 F C 0.140 175.938 175.800 -0.003 0.000 1.087 138 F CA 0.015 57.959 58.000 -0.093 0.000 1.250 138 F CB 0.089 38.918 39.000 -0.284 0.000 1.110 138 F HN 0.314 nan 8.300 nan 0.000 0.570 139 F N 2.061 121.927 119.950 -0.139 0.000 2.399 139 F HA 0.528 5.041 4.527 -0.024 0.000 0.328 139 F C 0.070 175.890 175.800 0.033 0.000 1.084 139 F CA -1.303 56.584 58.000 -0.188 0.000 1.053 139 F CB 1.119 39.758 39.000 -0.603 0.000 1.209 139 F HN 0.166 nan 8.300 nan 0.000 0.502 140 V N 0.447 120.546 119.914 0.308 0.000 2.617 140 V HA 0.547 4.652 4.120 -0.026 0.000 0.298 140 V C -0.492 175.733 176.094 0.218 0.000 1.048 140 V CA -0.864 61.583 62.300 0.245 0.000 0.964 140 V CB 1.280 33.208 31.823 0.175 0.000 1.004 140 V HN 0.659 nan 8.190 nan 0.000 0.466 141 N N 2.908 121.658 118.700 0.084 0.000 2.362 141 N HA 0.381 5.105 4.740 -0.026 0.000 0.298 141 N C 0.800 176.221 175.510 -0.148 0.000 1.048 141 N CA -0.689 52.376 53.050 0.024 0.000 0.858 141 N CB 2.215 40.709 38.487 0.013 0.000 1.218 141 N HN 0.660 nan 8.380 nan 0.000 0.488 142 R N 0.234 120.635 120.500 -0.165 0.000 2.371 142 R HA -0.140 4.185 4.340 -0.026 0.000 0.226 142 R C 0.110 176.033 176.300 -0.629 0.000 1.132 142 R CA 1.083 57.002 56.100 -0.301 0.000 1.027 142 R CB -0.325 29.868 30.300 -0.179 0.000 0.848 142 R HN 0.528 nan 8.270 nan 0.000 0.479 143 D N -0.801 119.270 120.400 -0.548 0.000 2.424 143 D HA -0.080 4.544 4.640 -0.026 0.000 0.220 143 D C -0.527 175.419 176.300 -0.590 0.000 1.150 143 D CA -0.783 52.868 54.000 -0.582 0.000 0.831 143 D CB -0.457 40.170 40.800 -0.289 0.000 0.981 143 D HN 0.360 nan 8.370 nan 0.000 0.500 144 Y N -0.014 120.189 120.300 -0.162 0.000 3.389 144 Y HA -0.301 4.234 4.550 -0.025 0.000 0.213 144 Y C 0.575 176.273 175.900 -0.338 0.000 1.272 144 Y CA 0.372 58.332 58.100 -0.234 0.000 1.444 144 Y CB -2.343 36.032 38.460 -0.141 0.000 1.445 144 Y HN 0.308 nan 8.280 nan 0.000 0.583 145 S N -1.069 114.457 115.700 -0.290 0.000 2.798 145 S HA 0.941 5.396 4.470 -0.026 0.000 0.312 145 S C -0.756 173.621 174.600 -0.370 0.000 1.122 145 S CA -0.852 57.265 58.200 -0.137 0.000 0.949 145 S CB 2.308 65.514 63.200 0.011 0.000 1.235 145 S HN 0.179 nan 8.310 nan 0.000 0.552 146 F N 0.563 120.707 119.950 0.323 0.000 2.588 146 F HA 0.557 5.069 4.527 -0.026 0.000 0.314 146 F C 0.180 176.108 175.800 0.212 0.000 1.069 146 F CA -0.715 57.457 58.000 0.286 0.000 0.931 146 F CB 2.089 41.314 39.000 0.376 0.000 1.260 146 F HN 0.822 nan 8.300 nan 0.000 0.465 147 H N 0.559 119.749 119.070 0.199 0.000 2.679 147 H HA 0.558 5.099 4.556 -0.025 0.000 0.360 147 H C -1.863 173.305 175.328 -0.265 0.000 1.105 147 H CA -1.033 54.935 56.048 -0.133 0.000 1.196 147 H CB 2.443 32.050 29.762 -0.259 0.000 1.636 147 H HN 0.693 nan 8.280 nan 0.000 0.531 148 K N 3.602 123.740 120.400 -0.437 0.000 2.375 148 K HA 0.500 4.805 4.320 -0.026 0.000 0.249 148 K C -1.432 174.869 176.600 -0.499 0.000 0.942 148 K CA -0.844 55.130 56.287 -0.522 0.000 0.806 148 K CB 2.113 34.189 32.500 -0.706 0.000 1.227 148 K HN 0.608 nan 8.250 nan 0.000 0.430 149 L N 1.896 122.903 121.223 -0.359 0.000 2.322 149 L HA 0.379 4.704 4.340 -0.026 0.000 0.281 149 L C -0.328 176.488 176.870 -0.089 0.000 1.014 149 L CA -0.649 54.038 54.840 -0.255 0.000 0.815 149 L CB 1.985 43.968 42.059 -0.127 0.000 1.247 149 L HN 0.562 nan 8.230 nan 0.000 0.421 150 S N 1.813 117.461 115.700 -0.087 0.000 2.473 150 S HA 0.679 5.133 4.470 -0.026 0.000 0.307 150 S C -1.039 173.717 174.600 0.261 0.000 1.094 150 S CA -0.399 57.884 58.200 0.137 0.000 1.070 150 S CB 0.615 63.898 63.200 0.139 0.000 1.019 150 S HN 0.298 nan 8.310 nan 0.000 0.480 151 Y N 2.853 123.213 120.300 0.100 0.000 2.568 151 Y HA 0.751 5.286 4.550 -0.025 0.000 0.327 151 Y C 0.047 175.731 175.900 -0.360 0.000 1.163 151 Y CA -1.445 56.636 58.100 -0.031 0.000 1.219 151 Y CB 1.174 39.637 38.460 0.005 0.000 1.308 151 Y HN 0.480 nan 8.280 nan 0.000 0.503 152 L N 2.383 123.310 121.223 -0.493 0.000 2.639 152 L HA 0.307 4.632 4.340 -0.026 0.000 0.264 152 L C -0.950 175.665 176.870 -0.425 0.000 0.948 152 L CA -0.402 53.947 54.840 -0.819 0.000 0.912 152 L CB 1.385 42.219 42.059 -2.041 0.000 1.294 152 L HN 0.857 nan 8.230 nan 0.000 0.412 153 T N 1.736 116.150 114.554 -0.233 0.000 2.909 153 T HA 0.718 5.052 4.350 -0.026 0.000 0.289 153 T C -0.242 174.417 174.700 -0.069 0.000 1.005 153 T CA -0.400 61.619 62.100 -0.135 0.000 1.084 153 T CB 1.445 70.234 68.868 -0.131 0.000 0.975 153 T HN 0.485 nan 8.240 nan 0.000 0.509 154 F N 0.030 119.845 119.950 -0.225 0.000 2.754 154 F HA 0.784 5.296 4.527 -0.026 0.000 0.320 154 F C -1.839 173.950 175.800 -0.018 0.000 1.156 154 F CA -2.082 55.836 58.000 -0.138 0.000 0.950 154 F CB 1.062 39.896 39.000 -0.276 0.000 1.388 154 F HN 0.362 nan 8.300 nan 0.000 0.485 155 I N 3.183 123.821 120.570 0.114 0.000 2.420 155 I HA 0.313 4.468 4.170 -0.026 0.000 0.282 155 I C -2.452 173.849 176.117 0.307 0.000 1.019 155 I CA -2.370 58.958 61.300 0.047 0.000 1.130 155 I CB 0.922 38.969 38.000 0.080 0.000 1.262 155 I HN 0.370 nan 8.210 nan 0.000 0.454 156 P HA 0.042 nan 4.420 nan 0.000 0.264 156 P C -0.130 177.339 177.300 0.282 0.000 1.183 156 P CA 0.462 63.853 63.100 0.485 0.000 0.763 156 P CB 1.569 33.481 31.700 0.355 0.000 0.807 157 S N 0.582 116.432 115.700 0.251 0.000 2.720 157 S HA 0.308 4.763 4.470 -0.026 0.000 0.287 157 S C 0.377 175.013 174.600 0.061 0.000 1.168 157 S CA -0.386 57.889 58.200 0.124 0.000 0.832 157 S CB 1.579 64.840 63.200 0.102 0.000 1.166 157 S HN 0.431 nan 8.310 nan 0.000 0.493 158 D N -0.086 120.328 120.400 0.024 0.000 2.324 158 D HA 0.098 4.722 4.640 -0.026 0.000 0.212 158 D C -0.030 176.253 176.300 -0.029 0.000 0.984 158 D CA 0.655 54.650 54.000 -0.007 0.000 0.885 158 D CB 0.066 40.866 40.800 -0.001 0.000 0.996 158 D HN 0.578 nan 8.370 nan 0.000 0.505 159 D N 0.464 120.850 120.400 -0.023 0.000 3.139 159 D HA 0.256 4.880 4.640 -0.026 0.000 0.268 159 D C -1.087 175.174 176.300 -0.065 0.000 1.322 159 D CA -0.646 53.332 54.000 -0.037 0.000 0.940 159 D CB -0.048 40.740 40.800 -0.019 0.000 1.050 159 D HN 0.088 nan 8.370 nan 0.000 0.503 160 D N -0.591 119.743 120.400 -0.110 0.000 2.722 160 D HA 0.278 4.902 4.640 -0.026 0.000 0.231 160 D C -1.204 174.923 176.300 -0.287 0.000 1.218 160 D CA -0.496 53.383 54.000 -0.201 0.000 0.753 160 D CB 0.383 41.028 40.800 -0.259 0.000 1.471 160 D HN 0.163 nan 8.370 nan 0.000 0.455 161 I N 1.109 121.506 120.570 -0.288 0.000 2.498 161 I HA 0.370 4.524 4.170 -0.026 0.000 0.290 161 I C -0.997 175.016 176.117 -0.173 0.000 1.032 161 I CA -0.902 60.282 61.300 -0.194 0.000 1.073 161 I CB 1.385 39.404 38.000 0.032 0.000 1.251 161 I HN 0.276 nan 8.210 nan 0.000 0.426 162 Y N 3.710 124.097 120.300 0.146 0.000 2.453 162 Y HA 0.531 5.066 4.550 -0.025 0.000 0.326 162 Y C -0.072 175.964 175.900 0.228 0.000 1.186 162 Y CA -0.680 57.546 58.100 0.210 0.000 1.200 162 Y CB 1.084 39.691 38.460 0.246 0.000 1.247 162 Y HN 0.399 nan 8.280 nan 0.000 0.482 163 D N -0.042 120.594 120.400 0.393 0.000 2.753 163 D HA 0.214 4.839 4.640 -0.026 0.000 0.224 163 D C -1.555 174.727 176.300 -0.030 0.000 1.213 163 D CA -0.348 53.764 54.000 0.187 0.000 0.833 163 D CB 2.530 43.424 40.800 0.156 0.000 1.607 163 D HN 0.547 nan 8.370 nan 0.000 0.463 164 c N 2.863 121.314 118.600 -0.248 0.000 2.492 164 c HA 0.295 4.849 4.570 -0.026 0.000 0.284 164 c C 0.038 173.930 174.090 -0.330 0.000 1.082 164 c CA -0.789 55.190 56.329 -0.584 0.000 1.555 164 c CB -1.115 40.824 42.510 -0.952 0.000 1.798 164 c HN 0.499 nan 8.230 nan 0.000 0.413 165 K N 4.003 124.272 120.400 -0.218 0.000 2.339 165 K HA 0.506 4.811 4.320 -0.026 0.000 0.286 165 K C -0.964 175.548 176.600 -0.145 0.000 1.050 165 K CA -0.240 55.968 56.287 -0.133 0.000 0.956 165 K CB 0.805 33.263 32.500 -0.069 0.000 0.990 165 K HN 0.382 nan 8.250 nan 0.000 0.475 166 V N 3.926 123.772 119.914 -0.113 0.000 2.328 166 V HA 0.131 4.236 4.120 -0.026 0.000 0.278 166 V C -0.131 175.932 176.094 -0.051 0.000 1.021 166 V CA -0.626 61.613 62.300 -0.102 0.000 0.838 166 V CB 0.988 32.753 31.823 -0.097 0.000 0.999 166 V HN 0.880 nan 8.190 nan 0.000 0.447 167 E N 4.711 124.877 120.200 -0.056 0.000 2.156 167 E HA 0.449 4.784 4.350 -0.026 0.000 0.279 167 E C -1.512 175.093 176.600 0.008 0.000 0.965 167 E CA -0.439 55.942 56.400 -0.031 0.000 0.789 167 E CB 1.307 30.971 29.700 -0.061 0.000 1.098 167 E HN 0.796 nan 8.360 nan 0.000 0.397 168 H N 3.578 122.584 119.070 -0.107 0.000 3.079 168 H HA 0.150 4.690 4.556 -0.026 0.000 0.356 168 H C -0.014 175.313 175.328 -0.002 0.000 1.221 168 H CA -0.653 55.321 56.048 -0.123 0.000 1.185 168 H CB 0.419 30.162 29.762 -0.032 0.000 1.882 168 H HN 0.519 nan 8.280 nan 0.000 0.543 169 W N 2.382 123.424 121.300 -0.431 0.000 2.364 169 W HA -0.038 4.606 4.660 -0.027 0.000 0.281 169 W C 1.675 178.022 176.519 -0.288 0.000 1.219 169 W CA 1.739 58.889 57.345 -0.324 0.000 1.220 169 W CB -0.852 28.422 29.460 -0.311 0.000 1.127 169 W HN 0.809 nan 8.180 nan 0.000 0.556 170 G N -0.048 108.626 108.800 -0.210 0.000 3.061 170 G HA2 0.248 4.193 3.960 -0.026 0.000 0.208 170 G HA3 0.248 4.193 3.960 -0.026 0.000 0.208 170 G C 0.093 175.039 174.900 0.077 0.000 1.175 170 G CA -0.099 45.008 45.100 0.011 0.000 0.812 170 G HN 0.018 nan 8.290 nan 0.000 0.523 171 L N 0.564 121.828 121.223 0.069 0.000 2.482 171 L HA 0.272 4.597 4.340 -0.026 0.000 0.269 171 L C 1.009 177.914 176.870 0.058 0.000 0.967 171 L CA -0.894 53.988 54.840 0.069 0.000 0.851 171 L CB 1.982 44.089 42.059 0.080 0.000 1.242 171 L HN 0.102 nan 8.230 nan 0.000 0.404 172 E N 2.372 122.601 120.200 0.049 0.000 2.268 172 E HA -0.138 4.196 4.350 -0.026 0.000 0.195 172 E C -0.089 176.533 176.600 0.036 0.000 0.995 172 E CA 0.789 57.215 56.400 0.044 0.000 0.836 172 E CB 0.173 29.893 29.700 0.033 0.000 0.763 172 E HN 0.795 nan 8.360 nan 0.000 0.491 173 E N 0.643 120.862 120.200 0.032 0.000 2.263 173 E HA 0.514 4.848 4.350 -0.026 0.000 0.268 173 E C -2.851 173.761 176.600 0.020 0.000 0.884 173 E CA -2.722 53.691 56.400 0.023 0.000 0.766 173 E CB 1.636 31.346 29.700 0.017 0.000 1.196 173 E HN -0.256 nan 8.360 nan 0.000 0.416 174 P HA -0.061 nan 4.420 nan 0.000 0.266 174 P C -0.555 176.745 177.300 0.000 0.000 1.186 174 P CA -0.240 62.862 63.100 0.003 0.000 0.767 174 P CB 0.507 32.203 31.700 -0.008 0.000 0.820 175 V N 0.983 120.894 119.914 -0.006 0.000 2.320 175 V HA 0.373 4.478 4.120 -0.026 0.000 0.268 175 V C 0.009 176.090 176.094 -0.022 0.000 1.021 175 V CA -1.076 61.220 62.300 -0.006 0.000 0.813 175 V CB 0.055 31.881 31.823 0.005 0.000 1.054 175 V HN 0.380 nan 8.190 nan 0.000 0.444 176 L N 0.521 121.730 121.223 -0.024 0.000 2.485 176 L HA 0.665 4.990 4.340 -0.026 0.000 0.275 176 L C 0.314 177.179 176.870 -0.008 0.000 1.207 176 L CA -0.027 54.791 54.840 -0.037 0.000 0.855 176 L CB 0.146 42.193 42.059 -0.021 0.000 1.114 176 L HN 0.403 nan 8.230 nan 0.000 0.485 177 K N 1.319 121.704 120.400 -0.025 0.000 2.118 177 K HA 0.332 4.637 4.320 -0.026 0.000 0.267 177 K C -0.864 175.811 176.600 0.125 0.000 0.991 177 K CA -0.412 55.895 56.287 0.034 0.000 0.916 177 K CB 0.691 33.184 32.500 -0.010 0.000 1.041 177 K HN 0.775 nan 8.250 nan 0.000 0.455 178 H N 2.236 121.344 119.070 0.064 0.000 2.469 178 H HA 0.382 4.923 4.556 -0.026 0.000 0.342 178 H C -1.547 173.907 175.328 0.211 0.000 1.115 178 H CA -0.793 55.317 56.048 0.103 0.000 1.204 178 H CB 0.920 30.710 29.762 0.047 0.000 1.492 178 H HN 0.696 nan 8.280 nan 0.000 0.499 179 W N 6.461 127.572 121.300 -0.315 0.000 3.326 179 W HA 0.210 4.855 4.660 -0.025 0.000 0.333 179 W C -1.786 174.581 176.519 -0.253 0.000 1.108 179 W CA -0.498 56.690 57.345 -0.263 0.000 1.245 179 W CB 1.060 30.484 29.460 -0.061 0.000 1.331 179 W HN 0.687 nan 8.180 nan 0.000 0.464 180 E N 6.542 126.025 120.200 -1.195 0.000 2.317 180 E HA 0.504 4.839 4.350 -0.026 0.000 0.270 180 E C -2.109 173.601 176.600 -1.483 0.000 0.885 180 E CA -1.978 53.789 56.400 -1.055 0.000 0.760 180 E CB 2.938 32.292 29.700 -0.576 0.000 1.227 180 E HN 0.157 nan 8.360 nan 0.000 0.434 181 P HA -0.193 nan 4.420 nan 0.000 0.219 181 P C 0.140 177.219 177.300 -0.370 0.000 1.146 181 P CA 1.098 63.822 63.100 -0.626 0.000 0.808 181 P CB 0.140 31.735 31.700 -0.176 0.000 0.779 182 E N 0.000 119.999 120.200 -0.335 0.000 2.725 182 E HA 0.000 4.335 4.350 -0.026 0.000 0.291 182 E CA 0.000 56.279 56.400 -0.202 0.000 0.976 182 E CB 0.000 29.570 29.700 -0.216 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440