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 1d9k_1_C DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGSGI TVYQSPGDIG QYTFEFDGDE LFYVDLDKKE TVWMLPEFAQ DATA SEQUENCE LRRFEPQGGL QNIATGKHNL EILTKRSNST PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVTD GVYETSFFVN RDYSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWEP EI 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 0.000 176.113 176.117 -0.007 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 1 I CB 0.000 38.005 38.000 0.008 0.000 1.214 2 E N 3.578 123.773 120.200 -0.009 0.000 2.249 2 E HA 0.922 5.272 4.350 0.000 0.000 0.263 2 E C -0.625 175.967 176.600 -0.014 0.000 0.950 2 E CA -0.255 56.135 56.400 -0.017 0.000 0.827 2 E CB 3.162 32.850 29.700 -0.020 0.000 1.220 2 E HN 0.757 nan 8.360 nan 0.000 0.411 3 A N 1.854 124.657 122.820 -0.028 0.000 3.929 3 A HA 0.147 4.467 4.320 0.000 0.000 0.264 3 A C -0.543 176.999 177.584 -0.070 0.000 0.988 3 A CA -0.104 51.918 52.037 -0.025 0.000 0.553 3 A CB 0.014 19.015 19.000 0.003 0.000 1.716 3 A HN 0.609 nan 8.150 nan 0.000 0.835 4 D N -1.503 118.845 120.400 -0.086 0.000 2.463 4 D HA 0.285 4.925 4.640 0.000 0.000 0.237 4 D C -0.006 175.964 176.300 -0.550 0.000 1.013 4 D CA 1.065 54.912 54.000 -0.255 0.000 0.910 4 D CB 0.277 40.999 40.800 -0.130 0.000 1.080 4 D HN 0.461 nan 8.370 nan 0.000 0.498 5 H N -1.488 117.601 119.070 0.030 0.000 2.990 5 H HA 0.539 5.096 4.556 0.000 0.000 0.343 5 H C -1.124 174.221 175.328 0.028 0.000 1.270 5 H CA -0.654 55.399 56.048 0.009 0.000 1.118 5 H CB 1.922 31.784 29.762 0.167 0.000 1.861 5 H HN -0.344 nan 8.280 nan 0.000 0.544 6 V N 0.662 120.647 119.914 0.119 0.000 2.577 6 V HA 0.426 4.546 4.120 0.000 0.000 0.294 6 V C 0.150 176.354 176.094 0.183 0.000 1.052 6 V CA -0.873 61.491 62.300 0.107 0.000 0.891 6 V CB 1.722 33.559 31.823 0.023 0.000 1.017 6 V HN 0.932 nan 8.190 nan 0.000 0.436 7 G N 1.898 110.853 108.800 0.259 0.000 2.384 7 G HA2 0.576 4.537 3.960 0.000 0.000 0.316 7 G HA3 0.576 4.537 3.960 0.000 0.000 0.316 7 G C -0.412 174.500 174.900 0.020 0.000 1.160 7 G CA -0.232 45.023 45.100 0.257 0.000 0.936 7 G HN 0.646 nan 8.290 nan 0.000 0.455 8 S N 1.098 116.768 115.700 -0.049 0.000 2.718 8 S HA 0.621 5.091 4.470 0.000 0.000 0.300 8 S C 1.583 175.967 174.600 -0.361 0.000 1.117 8 S CA 0.562 58.680 58.200 -0.137 0.000 1.002 8 S CB 0.900 64.062 63.200 -0.064 0.000 1.092 8 S HN 1.899 nan 8.310 nan 0.000 0.542 9 G N 1.420 109.940 108.800 -0.467 0.000 2.397 9 G HA2 -0.276 3.684 3.960 0.000 0.000 0.312 9 G HA3 -0.276 3.684 3.960 0.000 0.000 0.312 9 G C 0.183 174.849 174.900 -0.389 0.000 0.970 9 G CA 0.911 45.818 45.100 -0.322 0.000 0.770 9 G HN 0.704 nan 8.290 nan 0.000 0.513 10 I N 1.130 121.507 120.570 -0.323 0.000 2.919 10 I HA 0.078 4.248 4.170 0.000 0.000 0.299 10 I C 0.845 176.857 176.117 -0.174 0.000 1.221 10 I CA 1.319 62.519 61.300 -0.167 0.000 1.424 10 I CB 0.455 38.400 38.000 -0.092 0.000 1.358 10 I HN -0.006 nan 8.210 nan 0.000 0.551 11 T N 6.391 120.929 114.554 -0.025 0.000 2.864 11 T HA 0.498 4.848 4.350 0.000 0.000 0.310 11 T C -0.295 174.465 174.700 0.101 0.000 1.040 11 T CA -0.440 61.707 62.100 0.079 0.000 0.977 11 T CB 0.807 69.777 68.868 0.170 0.000 0.976 11 T HN 0.167 nan 8.240 nan 0.000 0.459 12 V N 4.133 124.097 119.914 0.082 0.000 2.547 12 V HA 0.623 4.743 4.120 0.000 0.000 0.299 12 V C -1.120 175.044 176.094 0.117 0.000 1.040 12 V CA -0.794 61.542 62.300 0.060 0.000 0.913 12 V CB 1.761 33.522 31.823 -0.103 0.000 0.992 12 V HN 0.798 nan 8.190 nan 0.000 0.449 13 Y N 2.797 123.067 120.300 -0.049 0.000 2.470 13 Y HA 0.622 5.172 4.550 0.000 0.000 0.341 13 Y C -0.386 175.476 175.900 -0.064 0.000 1.021 13 Y CA -0.604 57.467 58.100 -0.048 0.000 1.025 13 Y CB 2.187 40.648 38.460 0.001 0.000 1.266 13 Y HN 0.668 nan 8.280 nan 0.000 0.448 14 Q N 2.253 121.768 119.800 -0.475 0.000 2.423 14 Q HA 0.758 5.098 4.340 0.000 0.000 0.278 14 Q C -1.483 174.329 176.000 -0.314 0.000 1.097 14 Q CA -1.106 54.523 55.803 -0.291 0.000 0.809 14 Q CB 2.724 31.296 28.738 -0.278 0.000 1.391 14 Q HN 0.546 nan 8.270 nan 0.000 0.428 15 S N 0.659 116.289 115.700 -0.117 0.000 2.564 15 S HA 0.711 5.181 4.470 0.000 0.000 0.274 15 S C -2.488 172.102 174.600 -0.016 0.000 1.124 15 S CA -1.104 57.059 58.200 -0.061 0.000 0.869 15 S CB 0.916 64.123 63.200 0.012 0.000 1.105 15 S HN 0.559 nan 8.310 nan 0.000 0.472 16 P HA 0.530 nan 4.420 nan 0.000 0.274 16 P C 0.719 178.001 177.300 -0.031 0.000 1.256 16 P CA 0.387 63.477 63.100 -0.016 0.000 0.795 16 P CB 0.265 31.957 31.700 -0.014 0.000 1.038 17 G N -0.244 108.534 108.800 -0.038 0.000 2.253 17 G HA2 -0.207 3.753 3.960 0.000 0.000 0.209 17 G HA3 -0.207 3.753 3.960 0.000 0.000 0.209 17 G C 0.177 175.010 174.900 -0.111 0.000 0.997 17 G CA 0.257 45.324 45.100 -0.056 0.000 0.640 17 G HN 0.594 nan 8.290 nan 0.000 0.496 18 D N -0.439 119.854 120.400 -0.178 0.000 2.751 18 D HA -0.158 4.482 4.640 0.000 0.000 0.233 18 D C 0.529 176.561 176.300 -0.446 0.000 1.149 18 D CA 1.282 55.120 54.000 -0.271 0.000 0.682 18 D CB -1.245 39.565 40.800 0.016 0.000 1.068 18 D HN 0.787 nan 8.370 nan 0.000 0.429 19 I N 0.269 120.524 120.570 -0.525 0.000 2.471 19 I HA 0.412 4.582 4.170 0.000 0.000 0.286 19 I C 1.578 177.385 176.117 -0.517 0.000 1.079 19 I CA 0.607 61.661 61.300 -0.410 0.000 1.398 19 I CB 1.287 39.080 38.000 -0.344 0.000 1.403 19 I HN 0.098 nan 8.210 nan 0.000 0.530 20 G N 4.967 113.639 108.800 -0.213 0.000 2.569 20 G HA2 0.673 4.633 3.960 0.000 0.000 0.300 20 G HA3 0.673 4.633 3.960 0.000 0.000 0.300 20 G C -1.511 173.387 174.900 -0.003 0.000 1.269 20 G CA -0.383 44.721 45.100 0.006 0.000 0.959 20 G HN 0.451 nan 8.290 nan 0.000 0.478 21 Q N -0.116 119.720 119.800 0.059 0.000 2.313 21 Q HA 0.223 4.563 4.340 0.000 0.000 0.255 21 Q C -2.364 173.722 176.000 0.143 0.000 0.944 21 Q CA -0.615 55.213 55.803 0.041 0.000 0.881 21 Q CB 2.755 31.412 28.738 -0.136 0.000 1.375 21 Q HN 0.634 nan 8.270 nan 0.000 0.422 22 Y N 2.423 122.782 120.300 0.097 0.000 2.331 22 Y HA 0.563 5.113 4.550 0.000 0.000 0.334 22 Y C -0.834 175.135 175.900 0.116 0.000 0.960 22 Y CA -0.025 58.150 58.100 0.124 0.000 1.130 22 Y CB 1.466 40.027 38.460 0.167 0.000 1.164 22 Y HN 0.524 nan 8.280 nan 0.000 0.458 23 T N 2.568 116.936 114.554 -0.311 0.000 2.896 23 T HA 0.557 4.907 4.350 0.000 0.000 0.297 23 T C -1.492 173.004 174.700 -0.340 0.000 1.108 23 T CA -0.743 61.212 62.100 -0.243 0.000 1.004 23 T CB 1.789 70.552 68.868 -0.176 0.000 1.159 23 T HN 0.297 nan 8.240 nan 0.000 0.499 24 F N 1.109 120.530 119.950 -0.882 0.000 2.460 24 F HA 0.508 5.035 4.527 0.000 0.000 0.341 24 F C 0.264 175.789 175.800 -0.458 0.000 1.130 24 F CA -1.169 56.315 58.000 -0.860 0.000 0.962 24 F CB 1.687 39.705 39.000 -1.636 0.000 1.171 24 F HN 0.628 nan 8.300 nan 0.000 0.436 25 E N 3.679 123.792 120.200 -0.145 0.000 2.183 25 E HA 0.405 4.755 4.350 0.000 0.000 0.271 25 E C -1.658 175.033 176.600 0.152 0.000 0.919 25 E CA -0.830 55.604 56.400 0.057 0.000 0.781 25 E CB 2.635 32.395 29.700 0.101 0.000 1.140 25 E HN 0.337 nan 8.360 nan 0.000 0.402 26 F N 2.686 122.675 119.950 0.065 0.000 2.536 26 F HA 0.231 4.758 4.527 0.000 0.000 0.322 26 F C -0.470 175.399 175.800 0.115 0.000 1.144 26 F CA -1.097 56.946 58.000 0.072 0.000 0.924 26 F CB 0.952 40.007 39.000 0.092 0.000 1.181 26 F HN 0.436 nan 8.300 nan 0.000 0.438 27 D N 4.330 124.378 120.400 -0.587 0.000 2.811 27 D HA -0.157 4.483 4.640 0.000 0.000 0.231 27 D C 1.161 177.355 176.300 -0.177 0.000 1.157 27 D CA 2.181 55.895 54.000 -0.476 0.000 0.716 27 D CB -1.004 39.364 40.800 -0.720 0.000 1.077 27 D HN 1.273 nan 8.370 nan 0.000 0.428 28 G N -1.273 107.489 108.800 -0.063 0.000 2.397 28 G HA2 -0.252 3.708 3.960 0.000 0.000 0.211 28 G HA3 -0.252 3.708 3.960 0.000 0.000 0.211 28 G C -0.049 174.850 174.900 -0.001 0.000 1.077 28 G CA 0.118 45.205 45.100 -0.022 0.000 0.649 28 G HN 0.440 nan 8.290 nan 0.000 0.511 29 D N 1.577 122.021 120.400 0.074 0.000 2.283 29 D HA 0.355 4.995 4.640 0.000 0.000 0.248 29 D C 0.221 176.766 176.300 0.409 0.000 1.072 29 D CA -0.228 53.891 54.000 0.198 0.000 0.929 29 D CB 1.382 42.297 40.800 0.191 0.000 1.182 29 D HN 0.476 nan 8.370 nan 0.000 0.433 30 E N 2.428 122.995 120.200 0.611 0.000 2.159 30 E HA 0.006 4.356 4.350 0.000 0.000 0.272 30 E C 0.829 177.595 176.600 0.278 0.000 1.138 30 E CA -0.313 56.323 56.400 0.394 0.000 0.915 30 E CB 0.406 30.249 29.700 0.239 0.000 1.028 30 E HN 0.436 nan 8.360 nan 0.000 0.423 31 L N 5.026 126.358 121.223 0.180 0.000 1.994 31 L HA -0.080 4.260 4.340 0.000 0.000 0.208 31 L C 0.724 177.674 176.870 0.133 0.000 1.071 31 L CA 1.379 56.360 54.840 0.235 0.000 0.745 31 L CB -0.234 41.866 42.059 0.068 0.000 0.892 31 L HN 0.618 nan 8.230 nan 0.000 0.431 32 F N -3.125 116.747 119.950 -0.129 0.000 3.332 32 F HA 0.481 5.008 4.527 0.000 0.000 0.327 32 F C -1.267 174.449 175.800 -0.140 0.000 1.128 32 F CA -1.942 55.868 58.000 -0.317 0.000 0.854 32 F CB 0.891 39.240 39.000 -1.086 0.000 1.500 32 F HN -0.049 nan 8.300 nan 0.000 0.485 33 Y N -1.071 119.430 120.300 0.334 0.000 2.641 33 Y HA 0.750 5.300 4.550 0.000 0.000 0.333 33 Y C -2.333 173.714 175.900 0.244 0.000 1.174 33 Y CA -1.867 56.373 58.100 0.234 0.000 1.057 33 Y CB 0.985 39.475 38.460 0.050 0.000 1.322 33 Y HN 0.587 nan 8.280 nan 0.000 0.457 34 V N 2.647 122.749 119.914 0.313 0.000 2.407 34 V HA 0.189 4.309 4.120 0.000 0.000 0.278 34 V C -0.379 175.828 176.094 0.187 0.000 1.037 34 V CA -0.557 61.808 62.300 0.108 0.000 0.900 34 V CB 1.295 33.214 31.823 0.159 0.000 0.983 34 V HN 0.825 nan 8.190 nan 0.000 0.459 35 D N 4.893 125.314 120.400 0.035 0.000 2.383 35 D HA 0.090 4.730 4.640 0.000 0.000 0.245 35 D C 1.167 177.527 176.300 0.101 0.000 1.263 35 D CA -0.174 53.916 54.000 0.150 0.000 0.936 35 D CB 0.968 41.813 40.800 0.075 0.000 1.053 35 D HN 0.362 nan 8.370 nan 0.000 0.507 36 L N 3.115 124.415 121.223 0.129 0.000 2.013 36 L HA -0.208 4.132 4.340 0.000 0.000 0.212 36 L C 1.546 178.451 176.870 0.059 0.000 1.073 36 L CA 1.533 56.426 54.840 0.089 0.000 0.753 36 L CB -0.421 41.700 42.059 0.103 0.000 0.890 36 L HN 0.452 nan 8.230 nan 0.000 0.432 37 D N -0.505 119.931 120.400 0.060 0.000 2.137 37 D HA -0.139 4.501 4.640 0.000 0.000 0.202 37 D C 2.121 178.439 176.300 0.031 0.000 0.970 37 D CA 0.909 54.934 54.000 0.042 0.000 0.837 37 D CB 0.062 40.887 40.800 0.041 0.000 0.981 37 D HN 0.229 nan 8.370 nan 0.000 0.475 38 K N 0.529 120.950 120.400 0.035 0.000 2.432 38 K HA -0.029 4.291 4.320 0.000 0.000 0.196 38 K C -0.044 176.559 176.600 0.004 0.000 1.038 38 K CA 0.138 56.438 56.287 0.020 0.000 0.986 38 K CB 0.190 32.705 32.500 0.025 0.000 0.782 38 K HN -0.121 nan 8.250 nan 0.000 0.485 39 K N 1.496 121.899 120.400 0.005 0.000 3.393 39 K HA -0.202 4.118 4.320 0.000 0.000 0.272 39 K C -1.595 174.983 176.600 -0.035 0.000 1.004 39 K CA 1.121 57.399 56.287 -0.015 0.000 0.764 39 K CB -1.173 31.315 32.500 -0.020 0.000 1.373 39 K HN 0.484 nan 8.250 nan 0.000 0.458 40 E N -1.889 118.286 120.200 -0.043 0.000 2.378 40 E HA 0.225 4.575 4.350 0.000 0.000 0.283 40 E C -0.581 175.944 176.600 -0.125 0.000 0.979 40 E CA -1.084 55.275 56.400 -0.069 0.000 0.795 40 E CB 1.298 30.967 29.700 -0.051 0.000 1.221 40 E HN 0.093 nan 8.360 nan 0.000 0.428 41 T N 0.019 114.477 114.554 -0.160 0.000 2.901 41 T HA 0.311 4.661 4.350 0.000 0.000 0.301 41 T C -0.179 174.312 174.700 -0.349 0.000 1.012 41 T CA -0.314 61.572 62.100 -0.358 0.000 1.135 41 T CB 0.532 69.081 68.868 -0.531 0.000 0.936 41 T HN 0.314 nan 8.240 nan 0.000 0.539 42 V N 5.641 125.224 119.914 -0.552 0.000 2.349 42 V HA 0.361 4.481 4.120 0.000 0.000 0.284 42 V C -0.688 175.267 176.094 -0.231 0.000 1.014 42 V CA -1.110 60.944 62.300 -0.410 0.000 0.826 42 V CB 0.672 32.018 31.823 -0.794 0.000 1.009 42 V HN 0.946 nan 8.190 nan 0.000 0.431 43 W N 4.676 125.972 121.300 -0.007 0.000 2.335 43 W HA 0.424 5.084 4.660 0.000 0.000 0.306 43 W C 1.382 177.985 176.519 0.140 0.000 1.216 43 W CA -0.463 56.977 57.345 0.157 0.000 1.237 43 W CB 1.187 30.735 29.460 0.146 0.000 1.243 43 W HN 0.540 nan 8.180 nan 0.000 0.493 44 M N 2.216 122.038 119.600 0.369 0.000 2.080 44 M HA -0.088 4.393 4.480 0.000 0.000 0.260 44 M C 0.434 176.834 176.300 0.167 0.000 1.068 44 M CA 1.769 57.230 55.300 0.268 0.000 1.109 44 M CB -0.029 32.740 32.600 0.282 0.000 1.342 44 M HN 0.262 nan 8.290 nan 0.000 0.405 45 L N 1.364 122.691 121.223 0.174 0.000 2.314 45 L HA 0.194 4.534 4.340 0.000 0.000 0.275 45 L C -1.597 175.310 176.870 0.061 0.000 1.068 45 L CA -1.721 53.089 54.840 -0.050 0.000 0.894 45 L CB 0.479 42.248 42.059 -0.482 0.000 1.275 45 L HN 0.072 nan 8.230 nan 0.000 0.432 46 P HA -0.267 nan 4.420 nan 0.000 0.217 46 P C 1.194 178.475 177.300 -0.033 0.000 1.162 46 P CA 1.539 64.663 63.100 0.040 0.000 0.901 46 P CB 0.129 31.831 31.700 0.004 0.000 0.793 47 E N -0.366 119.813 120.200 -0.035 0.000 2.086 47 E HA -0.232 4.118 4.350 0.000 0.000 0.200 47 E C 2.048 178.666 176.600 0.030 0.000 1.012 47 E CA 1.212 57.604 56.400 -0.013 0.000 0.812 47 E CB -1.583 28.121 29.700 0.006 0.000 0.743 47 E HN 0.140 nan 8.360 nan 0.000 0.453 48 F N 2.149 122.008 119.950 -0.151 0.000 2.111 48 F HA -0.184 4.344 4.527 0.000 0.000 0.300 48 F C 2.793 178.179 175.800 -0.689 0.000 1.088 48 F CA 0.827 58.666 58.000 -0.268 0.000 1.243 48 F CB -1.360 37.606 39.000 -0.057 0.000 0.996 48 F HN 0.155 nan 8.300 nan 0.000 0.483 49 A N -0.522 121.857 122.820 -0.735 0.000 2.139 49 A HA -0.231 4.089 4.320 0.000 0.000 0.221 49 A C 2.087 179.336 177.584 -0.557 0.000 1.159 49 A CA 1.654 52.989 52.037 -1.169 0.000 0.662 49 A CB -0.645 17.844 19.000 -0.852 0.000 0.796 49 A HN 0.584 nan 8.150 nan 0.000 0.463 50 Q N -0.657 118.950 119.800 -0.321 0.000 2.269 50 Q HA 0.108 4.448 4.340 0.000 0.000 0.201 50 Q C 1.542 177.442 176.000 -0.168 0.000 0.946 50 Q CA 0.873 56.562 55.803 -0.191 0.000 0.877 50 Q CB -0.148 28.522 28.738 -0.114 0.000 0.963 50 Q HN 0.731 nan 8.270 nan 0.000 0.472 51 L N 0.801 121.908 121.223 -0.193 0.000 2.567 51 L HA 0.196 4.536 4.340 0.000 0.000 0.225 51 L C 0.569 177.341 176.870 -0.163 0.000 1.119 51 L CA 0.079 54.826 54.840 -0.155 0.000 0.871 51 L CB -0.070 41.901 42.059 -0.146 0.000 1.036 51 L HN 0.103 nan 8.230 nan 0.000 0.459 52 R N 0.016 120.381 120.500 -0.227 0.000 2.604 52 R HA 0.610 4.950 4.340 0.000 0.000 0.270 52 R C -1.267 174.987 176.300 -0.077 0.000 1.052 52 R CA -0.774 55.263 56.100 -0.105 0.000 0.902 52 R CB 2.080 32.370 30.300 -0.017 0.000 1.233 52 R HN -0.093 nan 8.270 nan 0.000 0.455 53 R N 1.935 122.481 120.500 0.078 0.000 2.711 53 R HA 0.565 4.905 4.340 0.000 0.000 0.284 53 R C -1.660 174.792 176.300 0.255 0.000 0.968 53 R CA -0.709 55.465 56.100 0.123 0.000 0.924 53 R CB 1.700 32.014 30.300 0.024 0.000 1.162 53 R HN 0.636 nan 8.270 nan 0.000 0.465 54 F N 2.100 122.073 119.950 0.039 0.000 2.562 54 F HA 0.299 4.826 4.527 0.000 0.000 0.319 54 F C -0.824 174.880 175.800 -0.160 0.000 1.154 54 F CA -0.819 57.122 58.000 -0.098 0.000 0.931 54 F CB 1.745 40.517 39.000 -0.380 0.000 1.198 54 F HN 0.436 nan 8.300 nan 0.000 0.444 55 E N 8.187 127.826 120.200 -0.936 0.000 2.220 55 E HA 0.227 4.577 4.350 0.000 0.000 0.272 55 E C -1.799 174.200 176.600 -1.001 0.000 1.099 55 E CA -2.635 53.330 56.400 -0.725 0.000 0.907 55 E CB 0.914 30.306 29.700 -0.514 0.000 1.022 55 E HN 0.314 nan 8.360 nan 0.000 0.428 56 P HA -0.197 nan 4.420 nan 0.000 0.219 56 P C 0.990 178.133 177.300 -0.261 0.000 1.146 56 P CA 0.775 63.742 63.100 -0.220 0.000 0.808 56 P CB 0.499 32.133 31.700 -0.110 0.000 0.779 57 Q N 0.135 119.768 119.800 -0.278 0.000 2.047 57 Q HA -0.184 4.156 4.340 0.000 0.000 0.211 57 Q C 2.457 178.326 176.000 -0.217 0.000 1.005 57 Q CA 2.482 58.160 55.803 -0.208 0.000 0.866 57 Q CB -1.605 27.019 28.738 -0.191 0.000 0.938 57 Q HN 0.288 nan 8.270 nan 0.000 0.414 58 G N 0.036 108.660 108.800 -0.294 0.000 2.513 58 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 58 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 58 G C 1.494 176.271 174.900 -0.205 0.000 1.160 58 G CA 1.423 46.404 45.100 -0.198 0.000 0.767 58 G HN 0.534 nan 8.290 nan 0.000 0.571 59 G N 0.960 109.535 108.800 -0.376 0.000 2.491 59 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 59 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 59 G C 1.823 176.498 174.900 -0.375 0.000 1.180 59 G CA 1.153 45.688 45.100 -0.941 0.000 0.774 59 G HN 0.415 nan 8.290 nan 0.000 0.562 60 L N 0.138 121.244 121.223 -0.195 0.000 1.990 60 L HA -0.179 4.161 4.340 0.000 0.000 0.213 60 L C 2.914 179.753 176.870 -0.052 0.000 1.072 60 L CA 2.096 56.890 54.840 -0.078 0.000 0.755 60 L CB -0.677 41.343 42.059 -0.065 0.000 0.889 60 L HN 0.295 nan 8.230 nan 0.000 0.432 61 Q N -0.114 119.648 119.800 -0.064 0.000 2.152 61 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 61 Q C 1.960 177.958 176.000 -0.005 0.000 0.985 61 Q CA 1.951 57.731 55.803 -0.038 0.000 0.863 61 Q CB -0.203 28.513 28.738 -0.037 0.000 0.904 61 Q HN 0.424 nan 8.270 nan 0.000 0.422 62 N N -0.649 118.072 118.700 0.036 0.000 2.106 62 N HA -0.070 4.670 4.740 0.000 0.000 0.188 62 N C 1.322 176.889 175.510 0.094 0.000 1.029 62 N CA 1.429 54.553 53.050 0.123 0.000 0.848 62 N CB -0.120 38.556 38.487 0.315 0.000 1.007 62 N HN 0.271 nan 8.380 nan 0.000 0.423 63 I N 0.845 121.475 120.570 0.100 0.000 2.335 63 I HA -0.201 3.969 4.170 0.000 0.000 0.251 63 I C 2.146 178.178 176.117 -0.142 0.000 1.129 63 I CA 0.863 62.195 61.300 0.055 0.000 1.402 63 I CB -1.566 36.514 38.000 0.133 0.000 1.069 63 I HN 0.083 nan 8.210 nan 0.000 0.424 64 A N 1.218 123.985 122.820 -0.088 0.000 1.865 64 A HA -0.221 4.099 4.320 0.000 0.000 0.217 64 A C 2.450 179.957 177.584 -0.129 0.000 1.191 64 A CA 2.767 54.734 52.037 -0.118 0.000 0.623 64 A CB -1.192 17.770 19.000 -0.065 0.000 0.826 64 A HN 0.456 nan 8.150 nan 0.000 0.444 65 T N -0.195 114.319 114.554 -0.067 0.000 2.746 65 T HA -0.018 4.332 4.350 0.000 0.000 0.267 65 T C 1.987 176.680 174.700 -0.013 0.000 1.039 65 T CA 1.342 63.431 62.100 -0.020 0.000 1.142 65 T CB -0.911 67.961 68.868 0.007 0.000 0.866 65 T HN 0.598 nan 8.240 nan 0.000 0.444 66 G N 2.056 110.807 108.800 -0.083 0.000 2.553 66 G HA2 -0.366 3.594 3.960 0.000 0.000 0.218 66 G HA3 -0.366 3.594 3.960 0.000 0.000 0.218 66 G C 1.426 176.178 174.900 -0.247 0.000 1.195 66 G CA 1.483 46.517 45.100 -0.112 0.000 0.779 66 G HN 0.541 nan 8.290 nan 0.000 0.577 67 K N -0.225 119.775 120.400 -0.668 0.000 2.077 67 K HA -0.322 3.998 4.320 0.000 0.000 0.213 67 K C 2.204 178.727 176.600 -0.128 0.000 1.051 67 K CA 2.219 58.137 56.287 -0.615 0.000 0.929 67 K CB -0.409 31.739 32.500 -0.588 0.000 0.715 67 K HN 0.563 nan 8.250 nan 0.000 0.451 68 H N 0.529 119.506 119.070 -0.156 0.000 2.253 68 H HA -0.066 4.490 4.556 0.000 0.000 0.296 68 H C 1.898 177.206 175.328 -0.033 0.000 1.074 68 H CA 2.410 58.417 56.048 -0.068 0.000 1.263 68 H CB -0.253 29.474 29.762 -0.058 0.000 1.363 68 H HN 0.315 nan 8.280 nan 0.000 0.489 69 N N 0.220 118.899 118.700 -0.034 0.000 2.094 69 N HA -0.158 4.582 4.740 0.000 0.000 0.191 69 N C 1.953 177.424 175.510 -0.065 0.000 1.023 69 N CA 1.280 54.286 53.050 -0.072 0.000 0.857 69 N CB -0.351 38.158 38.487 0.037 0.000 1.013 69 N HN 0.322 nan 8.380 nan 0.000 0.426 70 L N 1.904 123.123 121.223 -0.006 0.000 2.447 70 L HA -0.086 4.255 4.340 0.000 0.000 0.225 70 L C 1.862 178.740 176.870 0.013 0.000 1.148 70 L CA 1.463 56.332 54.840 0.048 0.000 0.808 70 L CB -0.400 41.756 42.059 0.161 0.000 0.928 70 L HN 0.140 nan 8.230 nan 0.000 0.448 71 E N -0.808 119.361 120.200 -0.053 0.000 2.035 71 E HA -0.056 4.294 4.350 0.000 0.000 0.191 71 E C 2.136 178.682 176.600 -0.090 0.000 0.966 71 E CA 0.900 57.262 56.400 -0.063 0.000 0.823 71 E CB -0.092 29.554 29.700 -0.089 0.000 0.791 71 E HN 0.450 nan 8.360 nan 0.000 0.459 72 I N 1.538 122.002 120.570 -0.178 0.000 2.074 72 I HA -0.351 3.819 4.170 0.000 0.000 0.238 72 I C 2.389 178.465 176.117 -0.068 0.000 1.037 72 I CA 0.988 62.203 61.300 -0.140 0.000 1.301 72 I CB -0.359 37.525 38.000 -0.194 0.000 1.016 72 I HN 0.267 nan 8.210 nan 0.000 0.400 73 L N 0.203 121.392 121.223 -0.057 0.000 2.089 73 L HA -0.281 4.059 4.340 0.000 0.000 0.213 73 L C 2.613 179.481 176.870 -0.003 0.000 1.079 73 L CA 2.227 57.056 54.840 -0.017 0.000 0.758 73 L CB -1.594 40.464 42.059 -0.001 0.000 0.891 73 L HN 0.370 nan 8.230 nan 0.000 0.433 74 T N -0.861 113.691 114.554 -0.003 0.000 2.777 74 T HA -0.165 4.186 4.350 0.000 0.000 0.266 74 T C 1.952 176.653 174.700 0.001 0.000 1.040 74 T CA 1.294 63.399 62.100 0.009 0.000 1.141 74 T CB 0.205 69.082 68.868 0.015 0.000 0.868 74 T HN 0.220 nan 8.240 nan 0.000 0.444 75 K N 0.714 121.106 120.400 -0.012 0.000 1.985 75 K HA 0.007 4.327 4.320 0.000 0.000 0.210 75 K C 2.472 179.068 176.600 -0.006 0.000 1.047 75 K CA 1.200 57.481 56.287 -0.011 0.000 0.932 75 K CB -0.168 32.319 32.500 -0.021 0.000 0.716 75 K HN 0.059 nan 8.250 nan 0.000 0.439 76 R N 0.610 121.105 120.500 -0.010 0.000 2.117 76 R HA -0.128 4.212 4.340 0.000 0.000 0.243 76 R C 1.805 178.106 176.300 0.003 0.000 1.143 76 R CA 1.840 57.938 56.100 -0.004 0.000 0.968 76 R CB -0.227 30.069 30.300 -0.006 0.000 0.863 76 R HN 0.275 nan 8.270 nan 0.000 0.444 77 S N -0.348 115.356 115.700 0.007 0.000 2.754 77 S HA 0.012 4.482 4.470 0.000 0.000 0.223 77 S C 0.035 174.643 174.600 0.013 0.000 0.951 77 S CA 0.166 58.374 58.200 0.014 0.000 0.954 77 S CB -0.532 62.681 63.200 0.022 0.000 0.780 77 S HN 0.476 nan 8.310 nan 0.000 0.509 78 N N 1.172 119.877 118.700 0.008 0.000 2.714 78 N HA -0.187 4.553 4.740 0.000 0.000 0.252 78 N C -0.345 175.171 175.510 0.010 0.000 1.014 78 N CA 0.508 53.563 53.050 0.008 0.000 0.735 78 N CB -1.595 36.896 38.487 0.007 0.000 0.924 78 N HN 0.439 nan 8.380 nan 0.000 0.540 79 S N -1.755 113.952 115.700 0.012 0.000 3.641 79 S HA -0.189 4.281 4.470 0.000 0.000 0.346 79 S C 0.170 174.782 174.600 0.020 0.000 1.074 79 S CA 1.151 59.360 58.200 0.014 0.000 1.026 79 S CB -0.982 62.223 63.200 0.009 0.000 0.908 79 S HN 0.526 nan 8.310 nan 0.000 0.479 80 T N 3.990 118.560 114.554 0.027 0.000 2.769 80 T HA 0.346 4.696 4.350 0.000 0.000 0.293 80 T C -0.933 173.797 174.700 0.050 0.000 0.931 80 T CA -0.673 61.448 62.100 0.034 0.000 1.139 80 T CB 0.475 69.365 68.868 0.036 0.000 0.881 80 T HN 0.289 nan 8.240 nan 0.000 0.532 81 P HA 0.454 nan 4.420 nan 0.000 0.274 81 P C -1.042 176.323 177.300 0.108 0.000 1.256 81 P CA -0.723 62.416 63.100 0.066 0.000 0.795 81 P CB 0.667 32.392 31.700 0.042 0.000 1.038 82 A N 1.071 123.984 122.820 0.155 0.000 2.301 82 A HA 0.493 4.814 4.320 0.000 0.000 0.298 82 A C 0.306 178.047 177.584 0.261 0.000 1.185 82 A CA -0.365 51.837 52.037 0.274 0.000 0.830 82 A CB -0.253 18.983 19.000 0.394 0.000 1.112 82 A HN 0.514 nan 8.150 nan 0.000 0.508 83 T N 3.140 117.842 114.554 0.247 0.000 2.907 83 T HA 0.191 4.541 4.350 0.000 0.000 0.298 83 T C 0.509 175.376 174.700 0.280 0.000 1.017 83 T CA -0.310 61.902 62.100 0.186 0.000 1.118 83 T CB 0.198 69.128 68.868 0.103 0.000 0.948 83 T HN 0.683 nan 8.240 nan 0.000 0.531 84 N N 2.160 120.984 118.700 0.207 0.000 2.354 84 N HA 0.287 5.027 4.740 0.000 0.000 0.246 84 N C 0.072 175.679 175.510 0.162 0.000 1.285 84 N CA -0.158 53.017 53.050 0.209 0.000 0.925 84 N CB 0.426 38.976 38.487 0.105 0.000 1.174 84 N HN 0.580 nan 8.380 nan 0.000 0.478 85 E N -0.666 119.609 120.200 0.126 0.000 2.356 85 E HA 0.498 4.848 4.350 0.000 0.000 0.275 85 E C -1.327 175.289 176.600 0.027 0.000 0.904 85 E CA -0.878 55.589 56.400 0.112 0.000 0.757 85 E CB 2.262 32.093 29.700 0.218 0.000 1.232 85 E HN 0.560 nan 8.360 nan 0.000 0.442 86 A N 3.766 126.612 122.820 0.043 0.000 2.279 86 A HA 0.485 4.806 4.320 0.000 0.000 0.306 86 A C -2.155 175.495 177.584 0.110 0.000 1.300 86 A CA -1.208 50.854 52.037 0.042 0.000 0.925 86 A CB -0.042 18.976 19.000 0.029 0.000 1.152 86 A HN 0.189 nan 8.150 nan 0.000 0.544 87 P HA 0.232 nan 4.420 nan 0.000 0.274 87 P C -0.884 176.482 177.300 0.110 0.000 1.256 87 P CA -0.186 63.015 63.100 0.169 0.000 0.795 87 P CB 0.664 32.482 31.700 0.196 0.000 1.038 88 Q N -0.316 119.550 119.800 0.110 0.000 2.292 88 Q HA 0.612 4.952 4.340 0.000 0.000 0.270 88 Q C -0.771 175.302 176.000 0.121 0.000 1.024 88 Q CA -0.720 55.145 55.803 0.103 0.000 0.768 88 Q CB 2.002 30.804 28.738 0.107 0.000 1.250 88 Q HN 0.558 nan 8.270 nan 0.000 0.447 89 A N 2.060 124.930 122.820 0.084 0.000 2.271 89 A HA 0.907 5.227 4.320 0.000 0.000 0.288 89 A C -0.588 177.078 177.584 0.137 0.000 1.094 89 A CA -0.086 51.998 52.037 0.080 0.000 0.828 89 A CB 0.762 19.761 19.000 -0.002 0.000 1.091 89 A HN 0.653 nan 8.150 nan 0.000 0.493 90 T N 0.170 114.832 114.554 0.180 0.000 3.705 90 T HA 0.423 4.773 4.350 0.000 0.000 0.342 90 T C -1.194 173.696 174.700 0.318 0.000 1.043 90 T CA -0.437 61.800 62.100 0.227 0.000 1.071 90 T CB 0.894 69.876 68.868 0.190 0.000 1.124 90 T HN 0.593 nan 8.240 nan 0.000 0.467 91 V N 4.802 124.890 119.914 0.290 0.000 2.459 91 V HA 0.893 5.013 4.120 0.000 0.000 0.295 91 V C -0.583 175.654 176.094 0.239 0.000 1.029 91 V CA -0.804 61.621 62.300 0.208 0.000 0.874 91 V CB 0.835 32.757 31.823 0.164 0.000 0.985 91 V HN 0.896 nan 8.190 nan 0.000 0.438 92 F N 3.830 123.656 119.950 -0.207 0.000 2.662 92 F HA 0.895 5.422 4.527 0.000 0.000 0.312 92 F C -3.111 172.479 175.800 -0.351 0.000 1.113 92 F CA -2.804 55.042 58.000 -0.256 0.000 0.951 92 F CB 1.908 40.870 39.000 -0.062 0.000 1.344 92 F HN 0.262 nan 8.300 nan 0.000 0.462 93 P HA 0.251 nan 4.420 nan 0.000 0.290 93 P C -0.245 177.052 177.300 -0.004 0.000 1.276 93 P CA -0.557 62.434 63.100 -0.182 0.000 0.808 93 P CB 2.344 34.023 31.700 -0.035 0.000 0.966 94 K N 1.816 122.194 120.400 -0.037 0.000 2.097 94 K HA -0.020 4.300 4.320 0.000 0.000 0.206 94 K C 0.508 177.152 176.600 0.073 0.000 1.049 94 K CA 1.300 57.614 56.287 0.045 0.000 0.933 94 K CB -0.034 32.489 32.500 0.037 0.000 0.717 94 K HN 0.333 nan 8.250 nan 0.000 0.442 95 S N 0.078 115.807 115.700 0.048 0.000 2.548 95 S HA 0.441 4.911 4.470 0.000 0.000 0.286 95 S C -2.825 171.818 174.600 0.073 0.000 1.098 95 S CA -2.037 56.194 58.200 0.052 0.000 0.930 95 S CB 1.594 64.805 63.200 0.018 0.000 1.070 95 S HN -0.037 nan 8.310 nan 0.000 0.480 96 P HA -0.051 nan 4.420 nan 0.000 0.257 96 P C -0.798 176.571 177.300 0.115 0.000 1.153 96 P CA 0.140 63.304 63.100 0.108 0.000 0.762 96 P CB -0.074 31.674 31.700 0.079 0.000 0.743 97 V N 5.574 125.604 119.914 0.193 0.000 2.540 97 V HA -0.002 4.118 4.120 0.000 0.000 0.297 97 V C 0.844 177.020 176.094 0.135 0.000 1.024 97 V CA 0.519 62.951 62.300 0.220 0.000 1.105 97 V CB -0.343 31.740 31.823 0.434 0.000 0.938 97 V HN 0.433 nan 8.190 nan 0.000 0.482 98 L N 5.843 127.110 121.223 0.072 0.000 2.485 98 L HA 0.420 4.760 4.340 0.000 0.000 0.260 98 L C -0.254 176.630 176.870 0.023 0.000 0.998 98 L CA -0.836 54.030 54.840 0.044 0.000 0.883 98 L CB 1.591 43.661 42.059 0.019 0.000 1.196 98 L HN 0.656 nan 8.230 nan 0.000 0.443 99 L N 4.373 125.625 121.223 0.048 0.000 2.685 99 L HA 0.004 4.344 4.340 0.000 0.000 0.305 99 L C 1.377 178.252 176.870 0.008 0.000 1.258 99 L CA 2.266 57.130 54.840 0.041 0.000 0.876 99 L CB 0.462 42.549 42.059 0.048 0.000 1.124 99 L HN 0.892 nan 8.230 nan 0.000 0.507 100 G N 1.925 110.725 108.800 -0.001 0.000 5.155 100 G HA2 -0.404 3.556 3.960 0.000 0.000 0.239 100 G HA3 -0.404 3.556 3.960 0.000 0.000 0.239 100 G C 0.336 175.206 174.900 -0.050 0.000 1.409 100 G CA 0.422 45.513 45.100 -0.016 0.000 0.927 100 G HN 0.932 nan 8.290 nan 0.000 0.710 101 Q N 3.379 123.149 119.800 -0.051 0.000 2.263 101 Q HA 0.262 4.603 4.340 0.000 0.000 0.289 101 Q C -1.656 174.259 176.000 -0.142 0.000 1.061 101 Q CA -0.830 54.929 55.803 -0.074 0.000 0.927 101 Q CB 0.747 29.454 28.738 -0.051 0.000 1.154 101 Q HN 0.426 nan 8.270 nan 0.000 0.378 102 P HA 0.032 nan 4.420 nan 0.000 0.271 102 P C -0.895 176.206 177.300 -0.332 0.000 1.238 102 P CA 0.084 63.022 63.100 -0.271 0.000 0.794 102 P CB 0.707 32.296 31.700 -0.186 0.000 0.959 103 N N -2.390 116.012 118.700 -0.496 0.000 3.339 103 N HA 0.378 5.118 4.740 0.000 0.000 0.275 103 N C -1.811 173.541 175.510 -0.263 0.000 1.514 103 N CA -0.522 52.293 53.050 -0.392 0.000 0.879 103 N CB 1.142 39.369 38.487 -0.434 0.000 1.557 103 N HN 0.222 nan 8.380 nan 0.000 0.524 104 T N 1.111 115.647 114.554 -0.031 0.000 2.949 104 T HA 0.396 4.746 4.350 0.000 0.000 0.300 104 T C -0.938 173.746 174.700 -0.027 0.000 0.988 104 T CA -0.464 61.663 62.100 0.045 0.000 0.993 104 T CB 0.571 69.447 68.868 0.014 0.000 0.984 104 T HN 0.241 nan 8.240 nan 0.000 0.442 105 L N 3.921 124.989 121.223 -0.258 0.000 2.380 105 L HA 0.512 4.852 4.340 0.000 0.000 0.273 105 L C -0.433 176.153 176.870 -0.472 0.000 1.138 105 L CA -0.407 54.060 54.840 -0.621 0.000 0.832 105 L CB 0.650 42.017 42.059 -1.153 0.000 1.124 105 L HN 0.583 nan 8.230 nan 0.000 0.454 106 I N 3.393 123.657 120.570 -0.511 0.000 2.382 106 I HA 0.177 4.347 4.170 0.000 0.000 0.286 106 I C -0.450 175.415 176.117 -0.420 0.000 1.002 106 I CA -0.288 60.657 61.300 -0.593 0.000 1.135 106 I CB 1.814 39.145 38.000 -1.115 0.000 1.288 106 I HN 0.521 nan 8.210 nan 0.000 0.448 107 c N 7.728 126.261 118.600 -0.113 0.000 2.239 107 c HA 0.433 5.003 4.570 0.000 0.000 0.325 107 c C -0.227 173.797 174.090 -0.109 0.000 1.231 107 c CA -0.644 55.590 56.329 -0.158 0.000 1.652 107 c CB -0.669 41.504 42.510 -0.561 0.000 2.284 107 c HN 0.655 nan 8.230 nan 0.000 0.499 108 F N 6.819 126.757 119.950 -0.020 0.000 2.391 108 F HA 0.628 5.155 4.527 0.000 0.000 0.359 108 F C -0.391 175.406 175.800 -0.006 0.000 1.122 108 F CA -0.293 57.731 58.000 0.041 0.000 1.120 108 F CB 0.918 40.052 39.000 0.223 0.000 1.142 108 F HN 0.380 nan 8.300 nan 0.000 0.483 109 V N 6.115 125.790 119.914 -0.399 0.000 2.384 109 V HA 0.338 4.458 4.120 0.000 0.000 0.287 109 V C -0.530 175.400 176.094 -0.274 0.000 1.020 109 V CA -0.589 61.584 62.300 -0.213 0.000 0.850 109 V CB 1.267 32.962 31.823 -0.212 0.000 0.987 109 V HN 0.689 nan 8.190 nan 0.000 0.436 110 D N 2.709 123.128 120.400 0.031 0.000 2.467 110 D HA 0.356 4.997 4.640 0.000 0.000 0.245 110 D C 0.362 176.764 176.300 0.169 0.000 1.038 110 D CA -0.688 53.404 54.000 0.153 0.000 1.038 110 D CB 1.323 42.361 40.800 0.396 0.000 1.278 110 D HN 0.583 nan 8.370 nan 0.000 0.564 111 N N -0.131 118.684 118.700 0.192 0.000 2.714 111 N HA -0.195 4.545 4.740 0.000 0.000 0.253 111 N C -1.123 174.537 175.510 0.249 0.000 1.024 111 N CA 0.347 53.508 53.050 0.185 0.000 0.726 111 N CB -1.170 37.401 38.487 0.139 0.000 0.908 111 N HN 0.308 nan 8.380 nan 0.000 0.542 112 I N 0.801 121.548 120.570 0.295 0.000 2.331 112 I HA 0.492 4.662 4.170 0.000 0.000 0.292 112 I C -0.211 176.211 176.117 0.507 0.000 0.998 112 I CA -0.497 61.003 61.300 0.334 0.000 1.267 112 I CB 0.730 38.868 38.000 0.230 0.000 1.386 112 I HN 0.179 nan 8.210 nan 0.000 0.476 113 F N 8.839 129.017 119.950 0.380 0.000 2.684 113 F HA 0.271 4.798 4.527 0.000 0.000 0.329 113 F C -2.612 173.394 175.800 0.344 0.000 1.094 113 F CA -1.119 57.072 58.000 0.318 0.000 1.116 113 F CB 1.436 40.573 39.000 0.229 0.000 1.366 113 F HN 0.221 nan 8.300 nan 0.000 0.567 114 P HA 0.138 nan 4.420 nan 0.000 0.271 114 P C -2.675 174.368 177.300 -0.429 0.000 1.238 114 P CA -1.035 61.658 63.100 -0.679 0.000 0.794 114 P CB -0.029 31.447 31.700 -0.373 0.000 0.959 115 P HA 0.144 nan 4.420 nan 0.000 0.220 115 P C -0.730 175.963 177.300 -1.011 0.000 1.806 115 P CA 0.143 62.685 63.100 -0.930 0.000 0.976 115 P CB -0.132 30.517 31.700 -1.751 0.000 1.952 116 V N 3.644 123.168 119.914 -0.650 0.000 2.569 116 V HA 0.501 4.621 4.120 0.000 0.000 0.301 116 V C -0.000 175.713 176.094 -0.634 0.000 1.044 116 V CA -0.567 61.362 62.300 -0.619 0.000 0.874 116 V CB 2.371 33.638 31.823 -0.927 0.000 1.002 116 V HN 0.233 nan 8.190 nan 0.000 0.424 117 I N 3.620 123.976 120.570 -0.357 0.000 3.334 117 I HA 0.564 4.734 4.170 0.000 0.000 0.316 117 I C -1.306 174.658 176.117 -0.254 0.000 1.251 117 I CA -0.719 60.354 61.300 -0.379 0.000 0.929 117 I CB 3.040 40.824 38.000 -0.361 0.000 1.317 117 I HN 0.500 nan 8.210 nan 0.000 0.479 118 N N 3.239 121.809 118.700 -0.217 0.000 2.750 118 N HA 0.457 5.197 4.740 0.000 0.000 0.253 118 N C -1.302 174.099 175.510 -0.182 0.000 1.408 118 N CA -0.194 52.758 53.050 -0.164 0.000 0.780 118 N CB 0.911 39.335 38.487 -0.106 0.000 1.191 118 N HN 0.322 nan 8.380 nan 0.000 0.511 119 I N 0.824 121.253 120.570 -0.235 0.000 2.396 119 I HA 0.204 4.374 4.170 0.000 0.000 0.289 119 I C 0.881 176.829 176.117 -0.282 0.000 1.056 119 I CA 0.205 61.327 61.300 -0.297 0.000 1.365 119 I CB 1.104 38.890 38.000 -0.358 0.000 1.407 119 I HN 0.147 nan 8.210 nan 0.000 0.509 120 T N 4.474 118.833 114.554 -0.323 0.000 2.864 120 T HA 0.550 4.900 4.350 0.000 0.000 0.299 120 T C -1.513 172.994 174.700 -0.321 0.000 1.166 120 T CA -0.532 61.437 62.100 -0.218 0.000 1.007 120 T CB 0.969 69.791 68.868 -0.077 0.000 1.219 120 T HN 0.419 nan 8.240 nan 0.000 0.506 121 W N 1.212 122.490 121.300 -0.036 0.000 2.655 121 W HA 0.802 5.462 4.660 0.000 0.000 0.358 121 W C -0.800 175.726 176.519 0.011 0.000 1.100 121 W CA -0.924 56.406 57.345 -0.024 0.000 1.195 121 W CB 1.408 30.841 29.460 -0.046 0.000 1.403 121 W HN 0.491 nan 8.180 nan 0.000 0.589 122 L N 2.353 123.784 121.223 0.346 0.000 2.555 122 L HA 0.368 4.709 4.340 0.000 0.000 0.264 122 L C -0.280 176.727 176.870 0.228 0.000 0.972 122 L CA -0.848 54.121 54.840 0.215 0.000 0.876 122 L CB 1.523 43.658 42.059 0.127 0.000 1.216 122 L HN 0.374 nan 8.230 nan 0.000 0.415 123 R N 3.780 124.411 120.500 0.217 0.000 2.267 123 R HA 0.248 4.588 4.340 0.000 0.000 0.319 123 R C -0.029 176.277 176.300 0.010 0.000 1.067 123 R CA -0.190 56.011 56.100 0.168 0.000 0.936 123 R CB 0.422 30.867 30.300 0.241 0.000 1.006 123 R HN 0.652 nan 8.270 nan 0.000 0.452 124 N N 2.835 121.463 118.700 -0.120 0.000 2.705 124 N HA -0.196 4.544 4.740 0.000 0.000 0.255 124 N C -1.130 174.381 175.510 0.001 0.000 1.008 124 N CA 1.584 54.593 53.050 -0.069 0.000 0.742 124 N CB -1.214 37.243 38.487 -0.051 0.000 0.906 124 N HN 0.798 nan 8.380 nan 0.000 0.541 125 S N -1.408 114.306 115.700 0.024 0.000 3.405 125 S HA -0.242 4.228 4.470 0.000 0.000 0.373 125 S C 0.117 174.747 174.600 0.049 0.000 0.939 125 S CA 1.262 59.492 58.200 0.051 0.000 1.295 125 S CB -0.644 62.588 63.200 0.054 0.000 0.919 125 S HN 0.608 nan 8.310 nan 0.000 0.535 126 K N 0.101 120.538 120.400 0.063 0.000 2.578 126 K HA 0.392 4.712 4.320 0.000 0.000 0.269 126 K C -0.159 176.491 176.600 0.084 0.000 0.941 126 K CA -0.512 55.812 56.287 0.062 0.000 0.847 126 K CB 1.842 34.373 32.500 0.052 0.000 1.397 126 K HN 0.221 nan 8.250 nan 0.000 0.422 127 S N 1.349 117.094 115.700 0.074 0.000 2.552 127 S HA 0.190 4.660 4.470 0.000 0.000 0.289 127 S C -0.207 174.452 174.600 0.097 0.000 1.304 127 S CA -0.312 57.939 58.200 0.085 0.000 1.063 127 S CB 0.064 63.302 63.200 0.064 0.000 0.848 127 S HN 0.306 nan 8.310 nan 0.000 0.499 128 V N 3.911 123.899 119.914 0.124 0.000 2.656 128 V HA 0.657 4.777 4.120 0.000 0.000 0.307 128 V C 0.751 176.910 176.094 0.107 0.000 1.051 128 V CA -0.304 62.064 62.300 0.113 0.000 0.893 128 V CB 1.543 33.443 31.823 0.127 0.000 0.999 128 V HN 1.051 nan 8.190 nan 0.000 0.426 129 T N -2.303 112.296 114.554 0.076 0.000 3.130 129 T HA 0.233 4.583 4.350 0.000 0.000 0.288 129 T C -0.163 174.569 174.700 0.053 0.000 0.936 129 T CA -0.179 61.963 62.100 0.071 0.000 0.897 129 T CB 0.257 69.161 68.868 0.060 0.000 1.178 129 T HN 0.519 nan 8.240 nan 0.000 0.543 130 D N 1.660 122.083 120.400 0.038 0.000 2.303 130 D HA 0.551 5.191 4.640 0.000 0.000 0.236 130 D C 1.061 177.362 176.300 0.001 0.000 1.068 130 D CA 0.442 54.456 54.000 0.023 0.000 0.830 130 D CB 1.151 41.964 40.800 0.023 0.000 1.109 130 D HN 0.462 nan 8.370 nan 0.000 0.496 131 G N 1.574 110.376 108.800 0.003 0.000 2.142 131 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 131 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 131 G C -0.083 174.802 174.900 -0.025 0.000 1.015 131 G CA -0.140 44.947 45.100 -0.021 0.000 0.716 131 G HN 0.441 nan 8.290 nan 0.000 0.508 132 V N 0.241 120.183 119.914 0.045 0.000 2.313 132 V HA 0.647 4.768 4.120 0.000 0.000 0.278 132 V C -0.263 175.962 176.094 0.218 0.000 1.017 132 V CA -1.290 61.077 62.300 0.111 0.000 0.823 132 V CB 1.072 32.988 31.823 0.155 0.000 1.010 132 V HN 0.445 nan 8.190 nan 0.000 0.443 133 Y N 3.262 123.640 120.300 0.130 0.000 2.364 133 Y HA 0.675 5.225 4.550 0.000 0.000 0.340 133 Y C -0.065 175.994 175.900 0.266 0.000 0.975 133 Y CA -0.945 57.242 58.100 0.144 0.000 1.089 133 Y CB 1.757 40.255 38.460 0.064 0.000 1.192 133 Y HN 0.761 nan 8.280 nan 0.000 0.454 134 E N 1.647 121.576 120.200 -0.452 0.000 2.303 134 E HA 0.585 4.935 4.350 0.000 0.000 0.254 134 E C -0.992 175.177 176.600 -0.717 0.000 0.979 134 E CA -0.865 55.257 56.400 -0.464 0.000 0.843 134 E CB 2.001 31.533 29.700 -0.279 0.000 1.245 134 E HN 0.724 nan 8.360 nan 0.000 0.413 135 T N -2.084 112.209 114.554 -0.435 0.000 2.883 135 T HA 0.442 4.792 4.350 0.000 0.000 0.296 135 T C -0.254 174.161 174.700 -0.474 0.000 1.117 135 T CA -0.788 61.109 62.100 -0.338 0.000 1.006 135 T CB 1.476 70.316 68.868 -0.047 0.000 1.191 135 T HN 0.245 nan 8.240 nan 0.000 0.508 136 S N 0.475 115.853 115.700 -0.536 0.000 2.580 136 S HA 0.378 4.849 4.470 0.000 0.000 0.266 136 S C -0.259 173.941 174.600 -0.666 0.000 1.354 136 S CA -0.426 57.424 58.200 -0.583 0.000 1.008 136 S CB -0.341 62.538 63.200 -0.536 0.000 0.898 136 S HN 0.511 nan 8.310 nan 0.000 0.555 137 F N 1.392 121.017 119.950 -0.542 0.000 2.467 137 F HA 0.290 4.817 4.527 0.000 0.000 0.362 137 F C 0.198 175.771 175.800 -0.378 0.000 1.090 137 F CA -0.085 57.660 58.000 -0.425 0.000 1.202 137 F CB 0.072 38.741 39.000 -0.551 0.000 1.113 137 F HN 0.355 nan 8.300 nan 0.000 0.541 138 F N 2.757 122.626 119.950 -0.135 0.000 2.385 138 F HA 0.400 4.928 4.527 0.000 0.000 0.336 138 F C 0.226 175.995 175.800 -0.052 0.000 1.100 138 F CA -1.081 56.775 58.000 -0.240 0.000 1.116 138 F CB 0.973 39.535 39.000 -0.730 0.000 1.166 138 F HN 0.198 nan 8.300 nan 0.000 0.511 139 V N 1.181 121.248 119.914 0.257 0.000 2.843 139 V HA 0.299 4.419 4.120 0.000 0.000 0.305 139 V C -0.233 175.918 176.094 0.095 0.000 1.065 139 V CA -0.708 61.674 62.300 0.137 0.000 1.116 139 V CB 0.525 32.424 31.823 0.127 0.000 0.968 139 V HN 0.687 nan 8.190 nan 0.000 0.487 140 N N 2.070 120.770 118.700 -0.001 0.000 2.362 140 N HA 0.407 5.147 4.740 0.000 0.000 0.299 140 N C 0.781 176.291 175.510 0.000 0.000 1.170 140 N CA -0.763 52.330 53.050 0.071 0.000 0.825 140 N CB 2.132 40.664 38.487 0.077 0.000 1.299 140 N HN 0.738 nan 8.380 nan 0.000 0.502 141 R N 0.398 120.886 120.500 -0.021 0.000 2.117 141 R HA -0.170 4.170 4.340 0.000 0.000 0.243 141 R C -0.061 176.015 176.300 -0.375 0.000 1.143 141 R CA 1.895 57.930 56.100 -0.108 0.000 0.968 141 R CB -0.067 30.178 30.300 -0.092 0.000 0.863 141 R HN 0.622 nan 8.270 nan 0.000 0.444 142 D N -1.459 118.730 120.400 -0.350 0.000 2.434 142 D HA -0.079 4.561 4.640 0.000 0.000 0.232 142 D C -0.687 175.311 176.300 -0.503 0.000 1.166 142 D CA -0.340 53.340 54.000 -0.533 0.000 0.830 142 D CB -0.324 40.300 40.800 -0.292 0.000 0.960 142 D HN 0.194 nan 8.370 nan 0.000 0.497 143 Y N -0.524 119.671 120.300 -0.176 0.000 3.234 143 Y HA -0.258 4.292 4.550 0.000 0.000 0.207 143 Y C 0.618 176.304 175.900 -0.357 0.000 1.316 143 Y CA 0.060 58.008 58.100 -0.252 0.000 1.309 143 Y CB -2.771 35.590 38.460 -0.165 0.000 1.408 143 Y HN 0.406 nan 8.280 nan 0.000 0.544 144 S N -1.534 113.994 115.700 -0.287 0.000 2.921 144 S HA 0.978 5.448 4.470 0.000 0.000 0.315 144 S C -0.749 173.515 174.600 -0.560 0.000 1.087 144 S CA -0.729 57.358 58.200 -0.187 0.000 0.877 144 S CB 2.643 65.849 63.200 0.010 0.000 1.340 144 S HN 0.121 nan 8.310 nan 0.000 0.622 145 F N 0.397 120.498 119.950 0.251 0.000 2.645 145 F HA 0.583 5.111 4.527 0.000 0.000 0.310 145 F C -0.076 175.824 175.800 0.168 0.000 1.102 145 F CA -0.679 57.430 58.000 0.182 0.000 0.952 145 F CB 2.142 41.272 39.000 0.216 0.000 1.326 145 F HN 0.909 nan 8.300 nan 0.000 0.456 146 H N 0.643 119.885 119.070 0.286 0.000 2.851 146 H HA 0.668 5.224 4.556 0.000 0.000 0.372 146 H C -1.945 173.359 175.328 -0.039 0.000 1.158 146 H CA -1.054 54.987 56.048 -0.012 0.000 1.159 146 H CB 2.873 32.547 29.762 -0.146 0.000 1.757 146 H HN 0.723 nan 8.280 nan 0.000 0.546 147 K N 3.426 123.733 120.400 -0.155 0.000 2.543 147 K HA 0.311 4.631 4.320 0.000 0.000 0.255 147 K C -2.004 174.420 176.600 -0.294 0.000 0.934 147 K CA -0.697 55.463 56.287 -0.212 0.000 0.810 147 K CB 2.311 34.458 32.500 -0.588 0.000 1.315 147 K HN 0.406 nan 8.250 nan 0.000 0.433 148 L N 1.626 122.737 121.223 -0.187 0.000 2.334 148 L HA 0.517 4.857 4.340 0.000 0.000 0.275 148 L C 0.143 176.758 176.870 -0.424 0.000 1.036 148 L CA -0.391 54.255 54.840 -0.323 0.000 0.807 148 L CB 1.691 43.573 42.059 -0.294 0.000 1.231 148 L HN 0.663 nan 8.230 nan 0.000 0.438 149 S N 0.577 115.997 115.700 -0.466 0.000 2.500 149 S HA 0.751 5.221 4.470 0.000 0.000 0.301 149 S C -1.271 173.230 174.600 -0.165 0.000 1.092 149 S CA -0.423 57.641 58.200 -0.226 0.000 1.030 149 S CB 0.528 63.661 63.200 -0.112 0.000 1.031 149 S HN 0.339 nan 8.310 nan 0.000 0.483 150 Y N 2.576 122.977 120.300 0.168 0.000 2.509 150 Y HA 0.765 5.315 4.550 0.000 0.000 0.341 150 Y C -0.379 175.403 175.900 -0.197 0.000 1.038 150 Y CA -1.238 56.887 58.100 0.042 0.000 1.089 150 Y CB 1.529 40.029 38.460 0.066 0.000 1.241 150 Y HN 0.460 nan 8.280 nan 0.000 0.468 151 L N 3.032 123.999 121.223 -0.427 0.000 2.529 151 L HA 0.354 4.695 4.340 0.000 0.000 0.260 151 L C -0.252 176.389 176.870 -0.382 0.000 0.997 151 L CA -0.673 53.727 54.840 -0.733 0.000 0.885 151 L CB 0.674 41.644 42.059 -1.816 0.000 1.185 151 L HN 0.756 nan 8.230 nan 0.000 0.442 152 T N 1.451 115.916 114.554 -0.147 0.000 2.926 152 T HA 0.622 4.972 4.350 0.000 0.000 0.307 152 T C -0.095 174.643 174.700 0.064 0.000 1.059 152 T CA 0.042 62.128 62.100 -0.024 0.000 1.122 152 T CB 0.623 69.457 68.868 -0.057 0.000 0.972 152 T HN 0.649 nan 8.240 nan 0.000 0.545 153 F N -0.515 119.292 119.950 -0.239 0.000 2.858 153 F HA 0.685 5.212 4.527 0.000 0.000 0.319 153 F C -2.269 173.481 175.800 -0.082 0.000 1.166 153 F CA -2.275 55.613 58.000 -0.188 0.000 0.899 153 F CB 0.417 39.203 39.000 -0.357 0.000 1.332 153 F HN 0.416 nan 8.300 nan 0.000 0.461 154 I N 2.634 123.114 120.570 -0.150 0.000 2.337 154 I HA 0.424 4.595 4.170 0.000 0.000 0.285 154 I C -2.388 173.681 176.117 -0.080 0.000 1.041 154 I CA -2.288 58.888 61.300 -0.206 0.000 1.199 154 I CB 0.978 38.957 38.000 -0.035 0.000 1.370 154 I HN 0.277 nan 8.210 nan 0.000 0.470 155 P HA -0.111 nan 4.420 nan 0.000 0.238 155 P C -0.241 177.175 177.300 0.194 0.000 1.090 155 P CA 0.526 63.707 63.100 0.135 0.000 0.944 155 P CB 0.036 31.761 31.700 0.042 0.000 0.881 156 S N 2.687 118.570 115.700 0.305 0.000 2.489 156 S HA 0.192 4.662 4.470 0.000 0.000 0.291 156 S C 1.154 175.838 174.600 0.140 0.000 1.151 156 S CA -0.722 57.589 58.200 0.185 0.000 1.082 156 S CB 0.648 63.958 63.200 0.183 0.000 1.019 156 S HN 0.203 nan 8.310 nan 0.000 0.492 157 D N 2.441 122.891 120.400 0.083 0.000 2.137 157 D HA -0.137 4.503 4.640 0.000 0.000 0.189 157 D C 0.374 176.690 176.300 0.027 0.000 0.998 157 D CA 1.643 55.672 54.000 0.049 0.000 0.839 157 D CB -0.290 40.529 40.800 0.033 0.000 0.962 157 D HN 0.850 nan 8.370 nan 0.000 0.446 158 D N 0.837 121.249 120.400 0.020 0.000 2.934 158 D HA 0.194 4.834 4.640 0.000 0.000 0.237 158 D C -0.678 175.607 176.300 -0.025 0.000 1.158 158 D CA -0.106 53.892 54.000 -0.002 0.000 0.971 158 D CB -0.201 40.601 40.800 0.002 0.000 1.123 158 D HN -0.086 nan 8.370 nan 0.000 0.467 159 D N 0.005 120.375 120.400 -0.051 0.000 2.756 159 D HA 0.553 5.193 4.640 0.000 0.000 0.226 159 D C -0.622 175.492 176.300 -0.310 0.000 1.186 159 D CA -0.700 53.193 54.000 -0.178 0.000 0.845 159 D CB 2.047 42.782 40.800 -0.109 0.000 1.610 159 D HN 0.248 nan 8.370 nan 0.000 0.465 160 I N -1.539 118.701 120.570 -0.550 0.000 2.994 160 I HA 0.714 4.884 4.170 0.000 0.000 0.306 160 I C -1.671 173.938 176.117 -0.848 0.000 1.195 160 I CA -0.659 60.348 61.300 -0.489 0.000 1.001 160 I CB 1.843 39.766 38.000 -0.129 0.000 1.244 160 I HN 0.230 nan 8.210 nan 0.000 0.437 161 Y N 0.349 120.571 120.300 -0.130 0.000 2.562 161 Y HA 0.705 5.256 4.550 0.000 0.000 0.345 161 Y C -1.132 174.702 175.900 -0.110 0.000 1.045 161 Y CA -0.856 57.212 58.100 -0.053 0.000 1.028 161 Y CB 2.243 40.686 38.460 -0.029 0.000 1.297 161 Y HN 0.527 nan 8.280 nan 0.000 0.463 162 D N 0.614 121.142 120.400 0.213 0.000 2.934 162 D HA 0.202 4.842 4.640 0.000 0.000 0.230 162 D C -1.563 174.774 176.300 0.062 0.000 1.204 162 D CA -0.375 53.683 54.000 0.096 0.000 0.873 162 D CB 2.838 43.668 40.800 0.051 0.000 1.645 162 D HN 0.569 nan 8.370 nan 0.000 0.502 163 c N 3.052 121.568 118.600 -0.140 0.000 2.200 163 c HA 0.272 4.842 4.570 0.000 0.000 0.328 163 c C 0.419 174.330 174.090 -0.298 0.000 1.148 163 c CA -0.597 55.420 56.329 -0.520 0.000 1.624 163 c CB -1.194 40.920 42.510 -0.660 0.000 2.167 163 c HN 0.448 nan 8.230 nan 0.000 0.484 164 K N 4.908 125.153 120.400 -0.257 0.000 2.312 164 K HA 0.506 4.826 4.320 0.000 0.000 0.287 164 K C -0.976 175.517 176.600 -0.179 0.000 1.062 164 K CA -0.220 55.980 56.287 -0.146 0.000 0.934 164 K CB 0.669 33.121 32.500 -0.080 0.000 1.027 164 K HN 0.589 nan 8.250 nan 0.000 0.478 165 V N 4.842 124.684 119.914 -0.121 0.000 2.350 165 V HA 0.198 4.318 4.120 0.000 0.000 0.285 165 V C -0.576 175.492 176.094 -0.043 0.000 1.014 165 V CA -0.721 61.513 62.300 -0.110 0.000 0.831 165 V CB 1.229 32.995 31.823 -0.096 0.000 1.000 165 V HN 0.828 nan 8.190 nan 0.000 0.433 166 E N 3.744 123.915 120.200 -0.050 0.000 2.156 166 E HA 0.553 4.903 4.350 0.000 0.000 0.279 166 E C -1.139 175.474 176.600 0.022 0.000 0.965 166 E CA -0.432 55.969 56.400 0.001 0.000 0.789 166 E CB 0.864 30.559 29.700 -0.009 0.000 1.098 166 E HN 0.746 nan 8.360 nan 0.000 0.397 167 H N 3.479 122.519 119.070 -0.051 0.000 3.046 167 H HA 0.140 4.696 4.556 0.000 0.000 0.361 167 H C -0.491 174.879 175.328 0.070 0.000 1.235 167 H CA -1.071 54.919 56.048 -0.096 0.000 1.146 167 H CB 0.451 30.177 29.762 -0.060 0.000 1.859 167 H HN 0.616 nan 8.280 nan 0.000 0.548 168 W N 2.238 123.703 121.300 0.275 0.000 2.611 168 W HA 0.073 4.733 4.660 0.000 0.000 0.251 168 W C 1.654 178.032 176.519 -0.236 0.000 1.265 168 W CA 1.128 58.466 57.345 -0.012 0.000 1.295 168 W CB -0.935 28.553 29.460 0.046 0.000 1.129 168 W HN 0.766 nan 8.180 nan 0.000 0.630 169 G N 0.175 108.696 108.800 -0.466 0.000 3.155 169 G HA2 0.309 4.269 3.960 0.000 0.000 0.213 169 G HA3 0.309 4.269 3.960 0.000 0.000 0.213 169 G C -0.222 174.610 174.900 -0.113 0.000 1.196 169 G CA 0.077 44.967 45.100 -0.350 0.000 0.846 169 G HN 0.076 nan 8.290 nan 0.000 0.516 170 L N -3.011 118.198 121.223 -0.025 0.000 2.591 170 L HA 0.496 4.836 4.340 0.000 0.000 0.257 170 L C 0.027 176.926 176.870 0.049 0.000 0.935 170 L CA -1.062 53.789 54.840 0.019 0.000 0.873 170 L CB 1.430 43.506 42.059 0.028 0.000 1.397 170 L HN -0.091 nan 8.230 nan 0.000 0.414 171 E N 1.004 121.227 120.200 0.037 0.000 2.016 171 E HA -0.061 4.289 4.350 0.000 0.000 0.190 171 E C -0.194 176.431 176.600 0.042 0.000 0.985 171 E CA 1.266 57.689 56.400 0.039 0.000 0.802 171 E CB -0.196 29.519 29.700 0.025 0.000 0.762 171 E HN 0.781 nan 8.360 nan 0.000 0.448 172 E N 1.723 121.944 120.200 0.034 0.000 2.146 172 E HA 0.354 4.704 4.350 0.000 0.000 0.282 172 E C -2.425 174.196 176.600 0.034 0.000 0.989 172 E CA -2.470 53.950 56.400 0.032 0.000 0.799 172 E CB 0.595 30.310 29.700 0.025 0.000 1.088 172 E HN -0.141 nan 8.360 nan 0.000 0.397 173 P HA -0.104 nan 4.420 nan 0.000 0.272 173 P C -0.662 176.652 177.300 0.023 0.000 1.239 173 P CA -0.251 62.867 63.100 0.030 0.000 0.807 173 P CB 0.406 32.119 31.700 0.021 0.000 0.951 174 V N 1.299 121.221 119.914 0.014 0.000 2.667 174 V HA 0.391 4.511 4.120 0.000 0.000 0.308 174 V C 0.071 176.164 176.094 -0.000 0.000 1.048 174 V CA -0.484 61.823 62.300 0.013 0.000 0.928 174 V CB 1.376 33.208 31.823 0.016 0.000 1.004 174 V HN 0.295 nan 8.190 nan 0.000 0.444 175 L N 4.978 126.213 121.223 0.020 0.000 2.442 175 L HA 0.464 4.804 4.340 0.000 0.000 0.261 175 L C -0.264 176.645 176.870 0.066 0.000 1.000 175 L CA -0.436 54.423 54.840 0.031 0.000 0.882 175 L CB 1.295 43.387 42.059 0.056 0.000 1.207 175 L HN 0.464 nan 8.230 nan 0.000 0.443 176 K N 1.963 122.392 120.400 0.049 0.000 2.234 176 K HA 0.293 4.613 4.320 0.000 0.000 0.282 176 K C -0.815 175.886 176.600 0.168 0.000 1.039 176 K CA -0.503 55.846 56.287 0.104 0.000 0.928 176 K CB 1.410 33.956 32.500 0.077 0.000 1.039 176 K HN 0.452 nan 8.250 nan 0.000 0.470 177 H N 1.157 120.304 119.070 0.130 0.000 2.463 177 H HA 0.385 4.941 4.556 0.000 0.000 0.332 177 H C -1.407 174.089 175.328 0.280 0.000 1.127 177 H CA -0.309 55.841 56.048 0.170 0.000 1.238 177 H CB 0.960 30.777 29.762 0.092 0.000 1.478 177 H HN 0.613 nan 8.280 nan 0.000 0.499 178 W N 4.111 125.372 121.300 -0.065 0.000 3.479 178 W HA 0.289 4.949 4.660 0.000 0.000 0.304 178 W C -1.119 175.424 176.519 0.040 0.000 1.243 178 W CA -0.389 57.013 57.345 0.094 0.000 1.202 178 W CB 1.184 30.718 29.460 0.124 0.000 1.346 178 W HN 0.865 nan 8.180 nan 0.000 0.539 179 E N 1.570 121.380 120.200 -0.650 0.000 1.570 179 E HA 0.056 4.407 4.350 0.000 0.000 0.194 179 E C -2.529 173.531 176.600 -0.900 0.000 0.858 179 E CA -0.500 55.535 56.400 -0.608 0.000 1.097 179 E CB -0.911 28.695 29.700 -0.157 0.000 3.858 179 E HN 0.116 nan 8.360 nan 0.000 0.680 180 P HA -0.018 nan 4.420 nan 0.000 0.266 180 P C 0.099 177.105 177.300 -0.489 0.000 1.195 180 P CA 0.521 63.282 63.100 -0.566 0.000 0.768 180 P CB 0.839 32.297 31.700 -0.403 0.000 0.838 181 E N 3.007 123.090 120.200 -0.196 0.000 2.419 181 E HA 0.079 4.429 4.350 0.000 0.000 0.190 181 E C 0.680 177.283 176.600 0.005 0.000 1.040 181 E CA -0.263 56.111 56.400 -0.043 0.000 0.900 181 E CB -0.316 29.379 29.700 -0.008 0.000 1.054 181 E HN 0.389 nan 8.360 nan 0.000 0.462 182 I N 0.000 120.556 120.570 -0.024 0.000 2.984 182 I HA 0.000 4.170 4.170 0.000 0.000 0.288 182 I CA 0.000 61.312 61.300 0.020 0.000 1.566 182 I CB 0.000 38.004 38.000 0.007 0.000 1.214 182 I HN 0.000 nan 8.210 nan 0.000 0.494