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 3fik_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.229 58.200 0.049 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 R N 0.277 120.788 120.500 0.019 0.000 1.789 2 R HA -0.271 4.069 4.340 0.000 0.000 0.113 2 R C 1.831 178.151 176.300 0.034 0.000 0.946 2 R CA 2.938 59.049 56.100 0.019 0.000 1.115 2 R CB -2.871 27.439 30.300 0.016 0.000 0.510 2 R HN 1.122 nan 8.270 nan 0.000 0.457 3 V N -2.055 117.882 119.914 0.038 0.000 2.295 3 V HA -0.041 4.079 4.120 0.000 0.000 0.246 3 V C 2.275 178.411 176.094 0.070 0.000 1.049 3 V CA 2.804 65.129 62.300 0.042 0.000 1.024 3 V CB -1.160 30.675 31.823 0.021 0.000 0.648 3 V HN 0.543 nan 8.190 nan 0.000 0.447 4 A N -0.131 122.749 122.820 0.099 0.000 2.239 4 A HA 0.014 4.334 4.320 0.000 0.000 0.209 4 A C 2.169 179.883 177.584 0.216 0.000 1.171 4 A CA 1.221 53.378 52.037 0.200 0.000 0.768 4 A CB -0.574 18.601 19.000 0.291 0.000 0.790 4 A HN 0.673 nan 8.150 nan 0.000 0.478 5 K N 0.175 120.635 120.400 0.101 0.000 2.103 5 K HA 0.081 4.402 4.320 0.000 0.000 0.204 5 K C 0.956 177.631 176.600 0.124 0.000 1.052 5 K CA 0.846 57.167 56.287 0.057 0.000 0.945 5 K CB -0.212 32.291 32.500 0.005 0.000 0.722 5 K HN 0.425 nan 8.250 nan 0.000 0.443 6 A N 2.471 125.384 122.820 0.155 0.000 2.328 6 A HA 0.187 4.507 4.320 0.000 0.000 0.284 6 A C -1.887 175.875 177.584 0.297 0.000 1.160 6 A CA -1.282 50.854 52.037 0.165 0.000 0.818 6 A CB 0.239 19.315 19.000 0.127 0.000 1.087 6 A HN 0.034 nan 8.150 nan 0.000 0.504 7 P HA 0.167 nan 4.420 nan 0.000 0.255 7 P C 0.787 178.238 177.300 0.252 0.000 1.301 7 P CA 0.524 63.740 63.100 0.194 0.000 0.817 7 P CB -0.069 31.647 31.700 0.027 0.000 1.259 8 V N -2.399 117.685 119.914 0.283 0.000 0.614 8 V HA -0.374 3.746 4.120 0.000 0.000 0.092 8 V C 0.871 177.048 176.094 0.137 0.000 1.640 8 V CA 1.970 64.403 62.300 0.221 0.000 3.331 8 V CB -2.288 29.717 31.823 0.304 0.000 0.607 8 V HN 0.103 nan 8.190 nan 0.000 0.622 9 V N -0.177 119.810 119.914 0.122 0.000 3.765 9 V HA -0.123 3.997 4.120 0.000 0.000 0.447 9 V C -0.131 176.014 176.094 0.085 0.000 0.680 9 V CA 0.645 62.992 62.300 0.079 0.000 1.894 9 V CB -1.350 30.505 31.823 0.054 0.000 2.321 9 V HN 1.974 nan 8.190 nan 0.000 0.492 10 V N 4.799 124.770 119.914 0.095 0.000 2.775 10 V HA 0.725 4.845 4.120 0.000 0.000 0.299 10 V C -0.462 175.671 176.094 0.065 0.000 1.062 10 V CA -1.115 61.236 62.300 0.086 0.000 1.063 10 V CB 1.146 33.026 31.823 0.094 0.000 0.994 10 V HN 0.674 nan 8.190 nan 0.000 0.483 11 P HA 0.193 nan 4.420 nan 0.000 0.273 11 P C -0.010 177.313 177.300 0.039 0.000 1.258 11 P CA 0.109 63.232 63.100 0.038 0.000 0.802 11 P CB 0.839 32.555 31.700 0.027 0.000 1.040 12 A N -0.360 122.478 122.820 0.031 0.000 2.594 12 A HA 0.423 4.743 4.320 0.000 0.000 0.287 12 A C 1.459 179.055 177.584 0.019 0.000 1.227 12 A CA 0.355 52.410 52.037 0.030 0.000 0.952 12 A CB -0.798 18.222 19.000 0.033 0.000 1.161 12 A HN 0.601 nan 8.150 nan 0.000 0.524 13 G N -0.264 108.544 108.800 0.014 0.000 3.233 13 G HA2 0.408 4.368 3.960 0.000 0.000 0.234 13 G HA3 0.408 4.368 3.960 0.000 0.000 0.234 13 G C 0.415 175.318 174.900 0.005 0.000 1.137 13 G CA 0.806 45.911 45.100 0.007 0.000 0.763 13 G HN 0.985 nan 8.290 nan 0.000 0.549 14 V N -3.693 116.225 119.914 0.007 0.000 3.141 14 V HA 0.622 4.742 4.120 0.000 0.000 0.312 14 V C -1.656 174.438 176.094 -0.000 0.000 1.157 14 V CA -1.451 60.852 62.300 0.004 0.000 1.041 14 V CB 2.340 34.167 31.823 0.007 0.000 1.071 14 V HN -0.099 nan 8.190 nan 0.000 0.441 15 D N 1.558 121.954 120.400 -0.008 0.000 2.274 15 D HA 0.461 5.101 4.640 0.000 0.000 0.239 15 D C -0.557 175.718 176.300 -0.042 0.000 1.104 15 D CA -0.038 53.949 54.000 -0.022 0.000 0.840 15 D CB 2.058 42.846 40.800 -0.020 0.000 1.100 15 D HN 0.471 nan 8.370 nan 0.000 0.477 16 V N 4.012 123.875 119.914 -0.085 0.000 2.320 16 V HA 0.168 4.288 4.120 0.000 0.000 0.265 16 V C 0.372 176.361 176.094 -0.175 0.000 1.048 16 V CA -0.345 61.865 62.300 -0.148 0.000 0.865 16 V CB 0.272 31.919 31.823 -0.293 0.000 1.043 16 V HN 0.275 nan 8.190 nan 0.000 0.474 17 K N 5.321 125.659 120.400 -0.103 0.000 2.579 17 K HA 0.464 4.784 4.320 0.000 0.000 0.225 17 K C -0.488 176.080 176.600 -0.054 0.000 0.992 17 K CA -0.569 55.672 56.287 -0.077 0.000 1.018 17 K CB 2.416 34.890 32.500 -0.043 0.000 1.249 17 K HN 0.598 nan 8.250 nan 0.000 0.489 18 I N 2.717 123.250 120.570 -0.062 0.000 2.648 18 I HA -0.038 4.132 4.170 0.000 0.000 0.284 18 I C -0.176 175.935 176.117 -0.011 0.000 1.153 18 I CA 0.502 61.787 61.300 -0.025 0.000 1.426 18 I CB 0.338 38.332 38.000 -0.011 0.000 1.381 18 I HN 0.620 nan 8.210 nan 0.000 0.571 19 N N 5.872 124.572 118.700 -0.000 0.000 2.545 19 N HA 0.239 4.979 4.740 0.000 0.000 0.283 19 N C 0.176 175.691 175.510 0.008 0.000 1.596 19 N CA 0.472 53.524 53.050 0.002 0.000 0.862 19 N CB 1.348 39.836 38.487 0.001 0.000 1.422 19 N HN 0.963 nan 8.380 nan 0.000 0.489 20 G N 1.709 110.517 108.800 0.012 0.000 3.355 20 G HA2 -0.250 3.710 3.960 0.000 0.000 0.247 20 G HA3 -0.250 3.710 3.960 0.000 0.000 0.247 20 G C -0.253 174.661 174.900 0.022 0.000 1.818 20 G CA -0.271 44.839 45.100 0.016 0.000 1.309 20 G HN 0.216 nan 8.290 nan 0.000 0.546 21 Q N 0.414 120.226 119.800 0.020 0.000 2.115 21 Q HA 0.514 4.854 4.340 0.000 0.000 0.249 21 Q C -0.435 175.577 176.000 0.021 0.000 0.830 21 Q CA 0.275 56.093 55.803 0.025 0.000 1.104 21 Q CB 2.138 30.888 28.738 0.020 0.000 1.207 21 Q HN 0.523 nan 8.270 nan 0.000 0.464 22 V N 2.277 122.201 119.914 0.018 0.000 2.447 22 V HA 0.364 4.484 4.120 0.000 0.000 0.292 22 V C -0.533 175.569 176.094 0.014 0.000 1.021 22 V CA -0.571 61.738 62.300 0.014 0.000 0.850 22 V CB 1.919 33.747 31.823 0.008 0.000 1.005 22 V HN 0.147 nan 8.190 nan 0.000 0.426 23 I N 4.009 124.591 120.570 0.019 0.000 2.337 23 I HA 0.370 4.540 4.170 0.000 0.000 0.285 23 I C 0.472 176.597 176.117 0.013 0.000 1.041 23 I CA 0.030 61.339 61.300 0.015 0.000 1.199 23 I CB 1.097 39.115 38.000 0.029 0.000 1.370 23 I HN 0.470 nan 8.210 nan 0.000 0.470 24 T N 7.278 121.835 114.554 0.004 0.000 2.795 24 T HA 0.661 5.011 4.350 0.000 0.000 0.282 24 T C 0.298 174.999 174.700 0.002 0.000 0.980 24 T CA -0.300 61.803 62.100 0.006 0.000 1.012 24 T CB 1.617 70.487 68.868 0.003 0.000 0.936 24 T HN 0.258 nan 8.240 nan 0.000 0.457 25 I N 3.022 123.597 120.570 0.009 0.000 2.406 25 I HA 0.409 4.579 4.170 0.000 0.000 0.290 25 I C 0.069 176.191 176.117 0.007 0.000 0.999 25 I CA -0.852 60.452 61.300 0.007 0.000 1.124 25 I CB 1.719 39.730 38.000 0.018 0.000 1.289 25 I HN 0.313 nan 8.210 nan 0.000 0.441 26 K N 4.500 124.901 120.400 0.001 0.000 2.274 26 K HA 0.731 5.051 4.320 0.000 0.000 0.262 26 K C 0.023 176.624 176.600 0.001 0.000 0.961 26 K CA -0.380 55.908 56.287 0.002 0.000 0.833 26 K CB 2.470 34.969 32.500 -0.002 0.000 1.102 26 K HN 0.886 nan 8.250 nan 0.000 0.436 27 G N 2.297 111.099 108.800 0.002 0.000 3.159 27 G HA2 0.252 4.212 3.960 0.000 0.000 0.150 27 G HA3 0.252 4.212 3.960 0.000 0.000 0.150 27 G C -1.516 173.383 174.900 -0.001 0.000 1.193 27 G CA -0.556 44.543 45.100 -0.000 0.000 1.177 27 G HN 0.482 nan 8.290 nan 0.000 0.635 28 K N -0.181 120.215 120.400 -0.005 0.000 2.427 28 K HA 0.597 4.917 4.320 0.000 0.000 0.252 28 K C -0.421 176.172 176.600 -0.012 0.000 0.931 28 K CA -0.697 55.585 56.287 -0.008 0.000 0.793 28 K CB 1.945 34.438 32.500 -0.010 0.000 1.211 28 K HN 0.413 nan 8.250 nan 0.000 0.426 29 N N 0.769 119.465 118.700 -0.007 0.000 2.753 29 N HA -0.139 4.601 4.740 0.000 0.000 0.252 29 N C -0.483 175.033 175.510 0.011 0.000 1.071 29 N CA 1.693 54.742 53.050 -0.002 0.000 0.690 29 N CB -1.162 37.314 38.487 -0.018 0.000 0.906 29 N HN 1.345 nan 8.380 nan 0.000 0.552 30 G N 0.155 108.965 108.800 0.016 0.000 2.587 30 G HA2 0.018 3.978 3.960 0.000 0.000 0.686 30 G HA3 0.018 3.978 3.960 0.000 0.000 0.686 30 G C -0.559 174.353 174.900 0.019 0.000 1.236 30 G CA -0.072 45.042 45.100 0.024 0.000 0.820 30 G HN 0.285 nan 8.290 nan 0.000 0.645 31 E N -0.635 119.577 120.200 0.020 0.000 3.313 31 E HA 0.192 4.542 4.350 0.000 0.000 0.164 31 E C -0.708 175.903 176.600 0.018 0.000 0.947 31 E CA -0.453 55.957 56.400 0.016 0.000 1.390 31 E CB 1.030 30.736 29.700 0.010 0.000 1.058 31 E HN 0.476 nan 8.360 nan 0.000 0.436 32 L N 0.947 122.185 121.223 0.025 0.000 2.372 32 L HA 0.514 4.854 4.340 0.000 0.000 0.274 32 L C -1.102 175.786 176.870 0.031 0.000 0.988 32 L CA 0.036 54.890 54.840 0.023 0.000 0.833 32 L CB 1.738 43.811 42.059 0.024 0.000 1.236 32 L HN -0.138 nan 8.230 nan 0.000 0.410 33 T N 4.959 119.528 114.554 0.025 0.000 2.861 33 T HA 0.555 4.905 4.350 0.000 0.000 0.287 33 T C -0.818 173.893 174.700 0.018 0.000 1.003 33 T CA -0.561 61.555 62.100 0.028 0.000 0.977 33 T CB 1.782 70.668 68.868 0.031 0.000 0.996 33 T HN 0.549 nan 8.240 nan 0.000 0.448 34 R N 1.972 122.480 120.500 0.013 0.000 2.435 34 R HA 0.634 4.974 4.340 0.000 0.000 0.308 34 R C -1.229 175.071 176.300 0.001 0.000 0.975 34 R CA -0.316 55.787 56.100 0.005 0.000 0.867 34 R CB 1.196 31.495 30.300 -0.001 0.000 1.171 34 R HN 0.734 nan 8.270 nan 0.000 0.470 35 T N 3.709 118.265 114.554 0.002 0.000 2.853 35 T HA 0.468 4.818 4.350 0.000 0.000 0.311 35 T C -0.224 174.477 174.700 0.001 0.000 1.307 35 T CA -0.576 61.524 62.100 0.000 0.000 1.019 35 T CB 1.183 70.057 68.868 0.010 0.000 1.264 35 T HN 0.649 nan 8.240 nan 0.000 0.497 36 L N 0.148 121.369 121.223 -0.004 0.000 4.747 36 L HA 0.547 4.887 4.340 0.000 0.000 0.474 36 L C -0.135 176.731 176.870 -0.007 0.000 0.968 36 L CA -0.729 54.108 54.840 -0.004 0.000 1.822 36 L CB -0.154 41.900 42.059 -0.008 0.000 1.767 36 L HN 0.296 nan 8.230 nan 0.000 0.617 37 N N 1.461 120.153 118.700 -0.014 0.000 2.476 37 N HA 0.261 5.001 4.740 0.000 0.000 0.275 37 N C -0.454 175.048 175.510 -0.014 0.000 1.190 37 N CA -0.268 52.767 53.050 -0.025 0.000 0.977 37 N CB 1.464 39.923 38.487 -0.048 0.000 1.200 37 N HN 0.149 nan 8.380 nan 0.000 0.515 38 D N 0.094 120.484 120.400 -0.016 0.000 2.402 38 D HA 0.129 4.769 4.640 0.000 0.000 0.216 38 D C 0.111 176.407 176.300 -0.007 0.000 1.128 38 D CA 0.092 54.103 54.000 0.019 0.000 0.833 38 D CB 0.470 41.306 40.800 0.061 0.000 0.971 38 D HN 0.477 nan 8.370 nan 0.000 0.503 39 A N 0.850 123.622 122.820 -0.080 0.000 2.577 39 A HA 0.404 4.724 4.320 0.000 0.000 0.280 39 A C 0.200 177.699 177.584 -0.142 0.000 1.331 39 A CA -0.262 51.687 52.037 -0.146 0.000 0.935 39 A CB 0.469 19.365 19.000 -0.172 0.000 1.082 39 A HN 0.071 nan 8.150 nan 0.000 0.525 40 V N -0.994 118.869 119.914 -0.085 0.000 3.225 40 V HA 0.639 4.759 4.120 0.000 0.000 0.293 40 V C -2.422 173.667 176.094 -0.009 0.000 1.405 40 V CA -0.558 61.704 62.300 -0.064 0.000 1.038 40 V CB 2.401 34.210 31.823 -0.024 0.000 1.123 40 V HN 0.343 nan 8.190 nan 0.000 0.447 41 E N 3.029 123.241 120.200 0.019 0.000 2.283 41 E HA 0.532 4.882 4.350 0.000 0.000 0.258 41 E C -1.460 175.183 176.600 0.071 0.000 0.893 41 E CA -0.297 56.127 56.400 0.039 0.000 0.798 41 E CB 1.930 31.645 29.700 0.025 0.000 1.242 41 E HN 0.866 nan 8.360 nan 0.000 0.414 42 V N 4.432 124.397 119.914 0.084 0.000 2.614 42 V HA 0.413 4.533 4.120 0.000 0.000 0.291 42 V C -0.663 175.443 176.094 0.020 0.000 1.049 42 V CA 0.120 62.468 62.300 0.080 0.000 1.038 42 V CB 0.810 32.706 31.823 0.122 0.000 0.980 42 V HN 0.625 nan 8.190 nan 0.000 0.481 43 K N 4.059 124.430 120.400 -0.048 0.000 2.306 43 K HA 0.631 4.951 4.320 0.000 0.000 0.236 43 K C -1.096 175.512 176.600 0.014 0.000 1.013 43 K CA -0.639 55.629 56.287 -0.030 0.000 0.857 43 K CB 1.400 33.858 32.500 -0.071 0.000 1.214 43 K HN 0.906 nan 8.250 nan 0.000 0.449 44 H N -0.800 118.234 119.070 -0.059 0.000 2.894 44 H HA 0.671 5.227 4.556 0.000 0.000 0.367 44 H C -0.732 174.572 175.328 -0.041 0.000 1.144 44 H CA -0.350 55.668 56.048 -0.049 0.000 1.180 44 H CB 1.608 31.356 29.762 -0.023 0.000 1.758 44 H HN 0.528 nan 8.280 nan 0.000 0.541 45 A N 2.779 125.231 122.820 -0.613 0.000 2.686 45 A HA 0.150 4.470 4.320 0.000 0.000 0.221 45 A C 1.032 178.105 177.584 -0.851 0.000 2.249 45 A CA 0.828 52.539 52.037 -0.543 0.000 1.005 45 A CB -0.231 18.598 19.000 -0.284 0.000 1.391 45 A HN 0.845 nan 8.150 nan 0.000 0.536 46 D N -2.433 117.630 120.400 -0.562 0.000 2.504 46 D HA 0.057 4.697 4.640 0.000 0.000 0.276 46 D C 0.290 176.612 176.300 0.037 0.000 1.073 46 D CA 1.201 55.078 54.000 -0.204 0.000 0.905 46 D CB -0.237 40.515 40.800 -0.079 0.000 1.350 46 D HN 0.517 nan 8.370 nan 0.000 0.496 47 N N -1.128 117.595 118.700 0.038 0.000 1.850 47 N HA -0.001 4.739 4.740 0.000 0.000 0.225 47 N C -0.984 174.597 175.510 0.119 0.000 1.455 47 N CA -0.146 53.037 53.050 0.222 0.000 0.689 47 N CB -0.183 38.381 38.487 0.129 0.000 1.034 47 N HN -0.133 nan 8.380 nan 0.000 0.581 48 T N 1.978 116.532 114.554 -0.000 0.000 2.817 48 T HA 0.520 4.870 4.350 0.000 0.000 0.293 48 T C -0.183 174.487 174.700 -0.050 0.000 0.964 48 T CA -0.252 61.840 62.100 -0.013 0.000 1.085 48 T CB 1.096 69.932 68.868 -0.054 0.000 0.921 48 T HN 0.106 nan 8.240 nan 0.000 0.502 49 L N 3.744 124.911 121.223 -0.094 0.000 2.305 49 L HA 0.428 4.768 4.340 0.000 0.000 0.284 49 L C 0.548 176.975 176.870 -0.740 0.000 1.013 49 L CA -0.888 53.790 54.840 -0.270 0.000 0.819 49 L CB 1.252 43.225 42.059 -0.142 0.000 1.227 49 L HN 0.638 nan 8.230 nan 0.000 0.417 50 T N 1.141 115.331 114.554 -0.607 0.000 2.918 50 T HA 0.718 5.068 4.350 0.000 0.000 0.283 50 T C -0.489 173.754 174.700 -0.763 0.000 1.001 50 T CA -0.331 61.417 62.100 -0.586 0.000 1.041 50 T CB 1.254 69.999 68.868 -0.205 0.000 1.028 50 T HN 0.138 nan 8.240 nan 0.000 0.511 51 F N -0.789 119.260 119.950 0.164 0.000 2.650 51 F HA 0.775 5.302 4.527 0.000 0.000 0.320 51 F C 0.631 176.525 175.800 0.156 0.000 1.091 51 F CA -0.708 57.368 58.000 0.127 0.000 0.962 51 F CB 1.929 40.990 39.000 0.101 0.000 1.363 51 F HN 1.051 nan 8.300 nan 0.000 0.482 52 G N 1.253 110.096 108.800 0.072 0.000 2.528 52 G HA2 0.241 4.201 3.960 0.000 0.000 0.681 52 G HA3 0.241 4.201 3.960 0.000 0.000 0.681 52 G C -3.569 171.159 174.900 -0.287 0.000 1.340 52 G CA -1.313 43.496 45.100 -0.485 0.000 0.855 52 G HN 0.380 nan 8.290 nan 0.000 0.649 53 P HA 0.376 nan 4.420 nan 0.000 0.294 53 P C -0.529 176.747 177.300 -0.041 0.000 1.389 53 P CA -0.552 62.477 63.100 -0.119 0.000 0.875 53 P CB 0.948 32.615 31.700 -0.054 0.000 1.018 54 R N 3.421 123.921 120.500 -0.000 0.000 2.870 54 R HA 0.280 4.620 4.340 0.000 0.000 0.254 54 R C -0.159 176.144 176.300 0.004 0.000 1.392 54 R CA 0.036 56.142 56.100 0.009 0.000 1.322 54 R CB -0.164 30.149 30.300 0.022 0.000 1.205 54 R HN 0.424 nan 8.270 nan 0.000 0.597 55 D N 0.355 120.751 120.400 -0.006 0.000 2.640 55 D HA 0.127 4.767 4.640 0.000 0.000 0.282 55 D C 0.881 177.023 176.300 -0.264 0.000 1.558 55 D CA 0.449 54.440 54.000 -0.016 0.000 0.820 55 D CB 1.179 42.061 40.800 0.136 0.000 1.243 55 D HN 0.624 nan 8.370 nan 0.000 0.456 56 G N 0.489 109.121 108.800 -0.280 0.000 2.176 56 G HA2 -0.286 3.674 3.960 0.000 0.000 0.232 56 G HA3 -0.286 3.674 3.960 0.000 0.000 0.232 56 G C 0.108 174.661 174.900 -0.580 0.000 0.986 56 G CA 0.138 44.977 45.100 -0.435 0.000 0.643 56 G HN 0.340 nan 8.290 nan 0.000 0.522 57 Y N -1.324 118.963 120.300 -0.022 0.000 2.782 57 Y HA 0.700 5.250 4.550 0.000 0.000 0.329 57 Y C 1.099 176.986 175.900 -0.020 0.000 1.192 57 Y CA -0.262 57.822 58.100 -0.026 0.000 1.216 57 Y CB 1.430 39.857 38.460 -0.055 0.000 1.447 57 Y HN 0.509 nan 8.280 nan 0.000 0.616 58 A N -0.837 122.101 122.820 0.196 0.000 2.431 58 A HA 0.185 4.505 4.320 0.000 0.000 0.221 58 A C -0.227 177.443 177.584 0.143 0.000 1.291 58 A CA -0.156 51.978 52.037 0.163 0.000 1.135 58 A CB -0.135 18.999 19.000 0.224 0.000 1.095 58 A HN 0.670 nan 8.150 nan 0.000 0.461 59 D N 0.647 121.072 120.400 0.043 0.000 2.431 59 D HA 0.223 4.863 4.640 0.000 0.000 0.213 59 D C 1.119 177.390 176.300 -0.049 0.000 1.130 59 D CA 0.825 54.847 54.000 0.036 0.000 0.834 59 D CB 0.791 41.587 40.800 -0.006 0.000 0.985 59 D HN 0.453 nan 8.370 nan 0.000 0.504 60 G N -0.565 108.111 108.800 -0.206 0.000 2.494 60 G HA2 0.119 4.079 3.960 0.000 0.000 0.270 60 G HA3 0.119 4.079 3.960 0.000 0.000 0.270 60 G C -0.127 174.670 174.900 -0.171 0.000 1.423 60 G CA -0.383 44.517 45.100 -0.333 0.000 1.055 60 G HN 0.240 nan 8.290 nan 0.000 0.536 61 W N -1.797 119.520 121.300 0.027 0.000 5.158 61 W HA -0.143 4.517 4.660 -0.000 0.000 0.393 61 W C 0.802 177.321 176.519 -0.001 0.000 1.508 61 W CA 0.551 57.909 57.345 0.022 0.000 0.901 61 W CB -2.094 27.388 29.460 0.038 0.000 2.676 61 W HN 1.544 nan 8.180 nan 0.000 1.392 62 A N -3.054 119.819 122.820 0.089 0.000 2.836 62 A HA -0.096 4.224 4.320 0.000 0.000 0.206 62 A C 1.477 179.045 177.584 -0.027 0.000 2.193 62 A CA 0.648 52.711 52.037 0.043 0.000 1.435 62 A CB -0.357 18.683 19.000 0.067 0.000 0.911 62 A HN 0.150 nan 8.150 nan 0.000 0.430 63 Q N -0.862 118.891 119.800 -0.078 0.000 2.245 63 Q HA 0.481 4.821 4.340 0.000 0.000 0.250 63 Q C 1.289 177.202 176.000 -0.145 0.000 0.830 63 Q CA 0.865 56.600 55.803 -0.112 0.000 0.950 63 Q CB 0.845 29.502 28.738 -0.136 0.000 1.124 63 Q HN 0.971 nan 8.270 nan 0.000 0.502 64 A N 0.599 123.302 122.820 -0.195 0.000 2.460 64 A HA 0.454 4.774 4.320 0.000 0.000 0.258 64 A C 1.499 178.976 177.584 -0.178 0.000 1.300 64 A CA 0.515 52.426 52.037 -0.211 0.000 0.913 64 A CB -0.133 18.678 19.000 -0.315 0.000 1.031 64 A HN 0.265 nan 8.150 nan 0.000 0.512 65 G N -1.448 107.295 108.800 -0.095 0.000 2.887 65 G HA2 0.109 4.069 3.960 0.000 0.000 0.211 65 G HA3 0.109 4.069 3.960 0.000 0.000 0.211 65 G C 1.149 175.985 174.900 -0.106 0.000 1.152 65 G CA 1.204 46.265 45.100 -0.064 0.000 0.769 65 G HN 0.368 nan 8.290 nan 0.000 0.541 66 T N 0.986 115.471 114.554 -0.115 0.000 2.976 66 T HA 0.239 4.589 4.350 0.000 0.000 0.257 66 T C 2.726 177.344 174.700 -0.136 0.000 1.051 66 T CA 0.897 62.935 62.100 -0.104 0.000 1.141 66 T CB 0.111 68.928 68.868 -0.086 0.000 0.881 66 T HN 0.264 nan 8.240 nan 0.000 0.461 67 A N 1.919 124.630 122.820 -0.182 0.000 1.930 67 A HA 0.044 4.364 4.320 0.000 0.000 0.215 67 A C 2.329 179.691 177.584 -0.369 0.000 1.176 67 A CA 0.786 52.700 52.037 -0.206 0.000 0.632 67 A CB -0.409 18.492 19.000 -0.164 0.000 0.819 67 A HN 0.180 nan 8.150 nan 0.000 0.445 68 R N 0.261 120.413 120.500 -0.579 0.000 2.081 68 R HA -0.062 4.278 4.340 0.000 0.000 0.235 68 R C 1.729 177.838 176.300 -0.319 0.000 1.131 68 R CA 1.548 57.204 56.100 -0.741 0.000 0.960 68 R CB -0.460 29.481 30.300 -0.599 0.000 0.856 68 R HN 0.404 nan 8.270 nan 0.000 0.436 69 A N -0.115 122.591 122.820 -0.190 0.000 2.302 69 A HA 0.189 4.509 4.320 0.000 0.000 0.219 69 A C 1.567 179.107 177.584 -0.073 0.000 1.243 69 A CA 0.031 52.008 52.037 -0.100 0.000 0.856 69 A CB 0.129 19.085 19.000 -0.074 0.000 0.893 69 A HN 0.306 nan 8.150 nan 0.000 0.491 70 L N -2.163 119.010 121.223 -0.084 0.000 2.730 70 L HA 0.234 4.574 4.340 0.000 0.000 0.236 70 L C 1.736 178.596 176.870 -0.016 0.000 1.061 70 L CA 0.261 55.072 54.840 -0.048 0.000 0.898 70 L CB 0.009 42.034 42.059 -0.056 0.000 1.270 70 L HN 0.291 nan 8.230 nan 0.000 0.500 71 L N 1.249 122.450 121.223 -0.037 0.000 2.395 71 L HA -0.062 4.279 4.340 0.000 0.000 0.218 71 L C 1.811 178.719 176.870 0.065 0.000 1.130 71 L CA 0.617 55.475 54.840 0.030 0.000 0.826 71 L CB -0.369 41.740 42.059 0.083 0.000 0.941 71 L HN 0.464 nan 8.230 nan 0.000 0.451 72 N N -2.532 116.195 118.700 0.045 0.000 2.299 72 N HA -0.035 4.705 4.740 0.000 0.000 0.187 72 N C 1.243 176.805 175.510 0.088 0.000 1.099 72 N CA 0.360 53.454 53.050 0.073 0.000 0.867 72 N CB 0.190 38.712 38.487 0.059 0.000 0.974 72 N HN -0.030 nan 8.380 nan 0.000 0.477 73 S N -0.259 115.501 115.700 0.100 0.000 2.512 73 S HA 0.298 4.768 4.470 0.000 0.000 0.216 73 S C 1.086 175.847 174.600 0.269 0.000 1.006 73 S CA -0.163 58.147 58.200 0.184 0.000 0.915 73 S CB 0.219 63.482 63.200 0.105 0.000 0.824 73 S HN 0.164 nan 8.310 nan 0.000 0.497 74 M N 0.714 120.415 119.600 0.169 0.000 2.333 74 M HA 0.270 4.750 4.480 0.000 0.000 0.257 74 M C 1.482 177.852 176.300 0.118 0.000 1.078 74 M CA 0.218 55.625 55.300 0.179 0.000 1.005 74 M CB -0.768 31.901 32.600 0.114 0.000 1.444 74 M HN 0.061 nan 8.290 nan 0.000 0.496 75 V N 1.000 120.969 119.914 0.092 0.000 2.255 75 V HA -0.256 3.864 4.120 0.000 0.000 0.247 75 V C 2.444 178.547 176.094 0.015 0.000 1.051 75 V CA 1.529 63.861 62.300 0.053 0.000 1.018 75 V CB -0.594 31.261 31.823 0.054 0.000 0.641 75 V HN 0.293 nan 8.190 nan 0.000 0.445 76 I N 1.358 121.929 120.570 0.002 0.000 2.264 76 I HA -0.168 4.002 4.170 0.000 0.000 0.248 76 I C 2.610 178.552 176.117 -0.291 0.000 1.111 76 I CA 2.074 63.271 61.300 -0.171 0.000 1.382 76 I CB -2.065 35.771 38.000 -0.273 0.000 1.060 76 I HN 0.411 nan 8.210 nan 0.000 0.418 77 G N 1.056 109.814 108.800 -0.070 0.000 2.403 77 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 77 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 77 G C 1.384 176.281 174.900 -0.005 0.000 1.154 77 G CA 0.954 46.069 45.100 0.025 0.000 0.784 77 G HN 0.405 nan 8.290 nan 0.000 0.538 78 V N -0.369 119.550 119.914 0.008 0.000 3.252 78 V HA 0.374 4.494 4.120 0.000 0.000 0.350 78 V C 1.247 177.328 176.094 -0.021 0.000 1.329 78 V CA 1.125 63.426 62.300 0.002 0.000 1.258 78 V CB -0.552 31.282 31.823 0.017 0.000 1.208 78 V HN 0.309 nan 8.190 nan 0.000 0.462 79 T N -2.575 111.946 114.554 -0.055 0.000 3.010 79 T HA 0.250 4.600 4.350 0.000 0.000 0.253 79 T C 0.973 175.627 174.700 -0.077 0.000 0.939 79 T CA 0.655 62.722 62.100 -0.055 0.000 0.910 79 T CB 0.279 69.114 68.868 -0.054 0.000 1.226 79 T HN 0.624 nan 8.240 nan 0.000 0.508 80 E N 0.745 120.870 120.200 -0.125 0.000 2.534 80 E HA 0.331 4.681 4.350 0.000 0.000 0.179 80 E C 0.992 177.492 176.600 -0.166 0.000 0.916 80 E CA 0.247 56.570 56.400 -0.127 0.000 1.354 80 E CB -0.108 29.517 29.700 -0.126 0.000 1.321 80 E HN 0.627 nan 8.360 nan 0.000 0.663 81 G N 1.154 109.815 108.800 -0.231 0.000 2.512 81 G HA2 -0.198 3.762 3.960 0.000 0.000 0.240 81 G HA3 -0.198 3.762 3.960 0.000 0.000 0.240 81 G C -0.562 174.011 174.900 -0.545 0.000 1.246 81 G CA -0.031 44.951 45.100 -0.197 0.000 0.919 81 G HN 0.131 nan 8.290 nan 0.000 0.577 82 F N -0.502 119.462 119.950 0.023 0.000 2.754 82 F HA 0.603 5.130 4.527 0.000 0.000 0.320 82 F C 0.930 176.750 175.800 0.034 0.000 1.156 82 F CA 0.178 58.194 58.000 0.027 0.000 0.950 82 F CB 1.020 40.041 39.000 0.034 0.000 1.388 82 F HN 0.701 nan 8.300 nan 0.000 0.485 83 T N 2.595 117.354 114.554 0.341 0.000 2.414 83 T HA -0.121 4.229 4.350 0.000 0.000 0.189 83 T C 0.362 175.138 174.700 0.126 0.000 1.023 83 T CA 0.597 62.810 62.100 0.188 0.000 1.182 83 T CB -0.135 68.839 68.868 0.176 0.000 0.980 83 T HN 0.369 nan 8.240 nan 0.000 0.432 84 K N 1.481 121.920 120.400 0.064 0.000 2.478 84 K HA 0.228 4.548 4.320 0.000 0.000 0.205 84 K C 0.186 176.805 176.600 0.032 0.000 1.033 84 K CA -0.277 56.041 56.287 0.051 0.000 1.091 84 K CB 0.831 33.348 32.500 0.028 0.000 0.844 84 K HN 0.390 nan 8.250 nan 0.000 0.507 85 K N 1.481 121.882 120.400 0.003 0.000 2.502 85 K HA 0.390 4.710 4.320 0.000 0.000 0.254 85 K C -1.719 174.824 176.600 -0.095 0.000 0.947 85 K CA -0.670 55.581 56.287 -0.061 0.000 0.834 85 K CB 0.886 33.309 32.500 -0.128 0.000 1.112 85 K HN -0.006 nan 8.250 nan 0.000 0.427 86 L N 4.895 126.127 121.223 0.014 0.000 2.752 86 L HA 0.259 4.599 4.340 0.000 0.000 0.257 86 L C -0.663 176.258 176.870 0.085 0.000 0.968 86 L CA -0.083 54.833 54.840 0.127 0.000 0.953 86 L CB 1.056 43.258 42.059 0.239 0.000 1.286 86 L HN 0.831 nan 8.230 nan 0.000 0.443 87 Q N 3.473 123.308 119.800 0.058 0.000 2.335 87 Q HA 0.766 5.106 4.340 0.000 0.000 0.180 87 Q C -0.958 175.090 176.000 0.080 0.000 1.101 87 Q CA -0.638 55.198 55.803 0.055 0.000 1.165 87 Q CB 1.107 29.865 28.738 0.034 0.000 1.220 87 Q HN 0.729 nan 8.270 nan 0.000 0.626 88 L N -2.185 119.082 121.223 0.074 0.000 2.643 88 L HA 0.682 5.022 4.340 0.000 0.000 0.257 88 L C -1.155 175.762 176.870 0.078 0.000 0.922 88 L CA -0.804 54.091 54.840 0.091 0.000 0.909 88 L CB 1.603 43.730 42.059 0.114 0.000 1.424 88 L HN 0.710 nan 8.230 nan 0.000 0.422 89 V N 0.167 120.129 119.914 0.080 0.000 3.119 89 V HA 1.124 5.244 4.120 0.000 0.000 0.311 89 V C 0.715 176.850 176.094 0.069 0.000 1.259 89 V CA 0.050 62.385 62.300 0.059 0.000 1.067 89 V CB 0.814 32.662 31.823 0.042 0.000 1.123 89 V HN 2.462 nan 8.190 nan 0.000 0.463 90 G N -0.089 108.735 108.800 0.040 0.000 2.512 90 G HA2 0.013 3.973 3.960 0.000 0.000 0.240 90 G HA3 0.013 3.973 3.960 0.000 0.000 0.240 90 G C -0.001 174.887 174.900 -0.019 0.000 1.246 90 G CA 0.432 45.550 45.100 0.031 0.000 0.919 90 G HN 2.305 nan 8.290 nan 0.000 0.577 91 V N 0.165 120.034 119.914 -0.076 0.000 3.051 91 V HA 0.639 4.759 4.120 0.000 0.000 0.306 91 V C 1.606 177.492 176.094 -0.346 0.000 1.083 91 V CA 0.263 62.422 62.300 -0.235 0.000 1.104 91 V CB 0.532 32.149 31.823 -0.343 0.000 1.027 91 V HN 2.170 nan 8.190 nan 0.000 0.483 92 G N 1.074 109.668 108.800 -0.344 0.000 2.569 92 G HA2 0.477 4.437 3.960 0.000 0.000 0.249 92 G HA3 0.477 4.437 3.960 0.000 0.000 0.249 92 G C -1.238 173.286 174.900 -0.627 0.000 1.216 92 G CA -0.165 44.757 45.100 -0.297 0.000 0.845 92 G HN 0.731 nan 8.290 nan 0.000 0.568 93 Y N -1.471 118.796 120.300 -0.055 0.000 2.670 93 Y HA 0.451 5.001 4.550 -0.000 0.000 0.334 93 Y C 0.364 176.226 175.900 -0.063 0.000 1.185 93 Y CA -1.087 56.962 58.100 -0.085 0.000 1.053 93 Y CB 1.652 40.037 38.460 -0.125 0.000 1.298 93 Y HN 0.604 nan 8.280 nan 0.000 0.459 94 R N 1.024 121.603 120.500 0.131 0.000 2.491 94 R HA 0.605 4.945 4.340 0.000 0.000 0.283 94 R C -0.163 176.169 176.300 0.054 0.000 1.072 94 R CA 0.870 57.003 56.100 0.055 0.000 1.048 94 R CB 0.405 30.719 30.300 0.023 0.000 0.983 94 R HN 0.908 nan 8.270 nan 0.000 0.450 95 A N 3.098 125.946 122.820 0.047 0.000 2.653 95 A HA 0.267 4.587 4.320 0.000 0.000 0.231 95 A C -0.052 177.558 177.584 0.043 0.000 1.146 95 A CA 0.130 52.197 52.037 0.051 0.000 1.024 95 A CB 0.234 19.274 19.000 0.067 0.000 1.202 95 A HN 0.761 nan 8.150 nan 0.000 0.543 96 A N 0.285 123.125 122.820 0.032 0.000 2.498 96 A HA 0.521 4.841 4.320 0.000 0.000 0.239 96 A C 0.151 177.750 177.584 0.026 0.000 1.068 96 A CA 0.466 52.519 52.037 0.026 0.000 0.766 96 A CB 0.099 19.110 19.000 0.019 0.000 1.003 96 A HN 0.772 nan 8.150 nan 0.000 0.497 97 V N 2.390 122.318 119.914 0.024 0.000 2.667 97 V HA 0.515 4.635 4.120 0.000 0.000 0.308 97 V C 0.204 176.308 176.094 0.016 0.000 1.048 97 V CA -0.594 61.719 62.300 0.022 0.000 0.928 97 V CB 1.819 33.657 31.823 0.026 0.000 1.004 97 V HN 0.931 nan 8.190 nan 0.000 0.444 98 K N 2.679 123.086 120.400 0.012 0.000 3.365 98 K HA 0.540 4.860 4.320 0.000 0.000 0.187 98 K C 0.391 176.994 176.600 0.005 0.000 1.062 98 K CA 0.184 56.476 56.287 0.008 0.000 0.882 98 K CB 1.191 33.696 32.500 0.008 0.000 0.750 98 K HN 1.110 nan 8.250 nan 0.000 0.479 99 G N 1.734 110.537 108.800 0.005 0.000 2.662 99 G HA2 -0.309 3.651 3.960 0.000 0.000 0.236 99 G HA3 -0.309 3.651 3.960 0.000 0.000 0.236 99 G C 0.035 174.932 174.900 -0.004 0.000 1.212 99 G CA -0.074 45.027 45.100 0.001 0.000 0.968 99 G HN 0.318 nan 8.290 nan 0.000 0.576 100 N N 0.202 118.894 118.700 -0.013 0.000 2.336 100 N HA 0.344 5.084 4.740 0.000 0.000 0.189 100 N C 0.483 175.966 175.510 -0.044 0.000 1.113 100 N CA 0.623 53.655 53.050 -0.030 0.000 0.858 100 N CB 0.685 39.152 38.487 -0.034 0.000 0.970 100 N HN 0.482 nan 8.380 nan 0.000 0.471 101 V N 1.873 121.771 119.914 -0.025 0.000 2.555 101 V HA 0.219 4.339 4.120 0.000 0.000 0.286 101 V C 0.164 176.254 176.094 -0.006 0.000 1.044 101 V CA -0.080 62.209 62.300 -0.018 0.000 1.026 101 V CB 0.740 32.559 31.823 -0.006 0.000 0.981 101 V HN 0.120 nan 8.190 nan 0.000 0.480 102 I N 4.566 125.137 120.570 0.002 0.000 2.500 102 I HA 0.371 4.541 4.170 0.000 0.000 0.286 102 I C -0.606 175.534 176.117 0.037 0.000 1.063 102 I CA -0.508 60.809 61.300 0.027 0.000 1.062 102 I CB 1.880 39.910 38.000 0.051 0.000 1.223 102 I HN 0.555 nan 8.210 nan 0.000 0.435 103 N N 7.598 126.316 118.700 0.030 0.000 2.434 103 N HA 0.732 5.472 4.740 0.000 0.000 0.272 103 N C -1.282 174.239 175.510 0.019 0.000 1.040 103 N CA -0.356 52.707 53.050 0.023 0.000 0.956 103 N CB 1.218 39.716 38.487 0.017 0.000 1.108 103 N HN 0.432 nan 8.380 nan 0.000 0.481 104 L N -1.135 120.089 121.223 0.001 0.000 2.506 104 L HA 0.824 5.164 4.340 0.000 0.000 0.257 104 L C -0.872 175.935 176.870 -0.105 0.000 0.964 104 L CA -0.774 54.041 54.840 -0.042 0.000 0.836 104 L CB 2.210 44.232 42.059 -0.062 0.000 1.384 104 L HN 0.224 nan 8.230 nan 0.000 0.410 105 S N 1.686 117.295 115.700 -0.152 0.000 2.572 105 S HA 0.669 5.139 4.470 0.000 0.000 0.274 105 S C -0.386 174.014 174.600 -0.332 0.000 1.150 105 S CA -0.513 57.558 58.200 -0.215 0.000 0.944 105 S CB 1.726 64.874 63.200 -0.087 0.000 1.071 105 S HN 0.689 nan 8.310 nan 0.000 0.479 106 L N 2.393 123.129 121.223 -0.810 0.000 3.094 106 L HA 0.401 4.741 4.340 0.000 0.000 0.254 106 L C 1.114 177.442 176.870 -0.903 0.000 1.298 106 L CA -0.355 53.742 54.840 -1.239 0.000 1.050 106 L CB 0.207 41.241 42.059 -1.708 0.000 1.420 106 L HN 1.030 nan 8.230 nan 0.000 0.548 107 G N 0.062 108.727 108.800 -0.225 0.000 2.298 107 G HA2 -0.284 3.676 3.960 0.000 0.000 0.287 107 G HA3 -0.284 3.676 3.960 0.000 0.000 0.287 107 G C -0.159 174.824 174.900 0.138 0.000 1.075 107 G CA -0.013 45.098 45.100 0.019 0.000 0.960 107 G HN 0.349 nan 8.290 nan 0.000 0.502 108 F N -1.149 118.799 119.950 -0.003 0.000 2.661 108 F HA 0.578 5.106 4.527 0.000 0.000 0.347 108 F C 1.250 177.089 175.800 0.065 0.000 1.086 108 F CA -1.111 56.897 58.000 0.013 0.000 1.016 108 F CB 1.868 40.754 39.000 -0.190 0.000 1.368 108 F HN -0.017 nan 8.300 nan 0.000 0.505 109 S N -0.696 115.256 115.700 0.420 0.000 2.575 109 S HA 0.093 4.563 4.470 0.000 0.000 0.237 109 S C -0.786 173.991 174.600 0.296 0.000 0.975 109 S CA -0.232 58.127 58.200 0.265 0.000 0.960 109 S CB -0.673 62.628 63.200 0.169 0.000 0.822 109 S HN 0.503 nan 8.310 nan 0.000 0.472 110 H N -1.011 118.118 119.070 0.099 0.000 3.038 110 H HA 0.490 5.046 4.556 0.000 0.000 0.362 110 H C -3.778 171.623 175.328 0.122 0.000 1.167 110 H CA -2.505 53.588 56.048 0.076 0.000 1.197 110 H CB 0.043 29.823 29.762 0.031 0.000 1.840 110 H HN -0.200 nan 8.280 nan 0.000 0.540 111 P HA 0.045 nan 4.420 nan 0.000 0.269 111 P C 0.382 177.666 177.300 -0.026 0.000 1.217 111 P CA -0.133 62.953 63.100 -0.023 0.000 0.783 111 P CB 1.217 32.936 31.700 0.032 0.000 0.898 112 V N -0.966 118.935 119.914 -0.023 0.000 3.889 112 V HA 0.175 4.295 4.120 0.000 0.000 0.184 112 V C -0.676 175.470 176.094 0.088 0.000 1.311 112 V CA 0.315 62.641 62.300 0.043 0.000 1.277 112 V CB -0.934 30.887 31.823 -0.004 0.000 1.364 112 V HN 0.538 nan 8.190 nan 0.000 0.567 113 D N -0.329 120.117 120.400 0.077 0.000 10.737 113 D HA -0.081 4.559 4.640 0.000 0.000 0.342 113 D C -0.891 175.533 176.300 0.206 0.000 3.138 113 D CA 0.769 54.833 54.000 0.107 0.000 2.684 113 D CB -0.449 40.387 40.800 0.060 0.000 1.221 113 D HN 0.705 nan 8.370 nan 0.000 0.944 114 H N 1.378 120.521 119.070 0.123 0.000 2.689 114 H HA 0.480 5.036 4.556 0.000 0.000 0.346 114 H C -1.058 174.301 175.328 0.052 0.000 1.037 114 H CA -0.392 55.717 56.048 0.101 0.000 1.234 114 H CB 0.928 30.745 29.762 0.092 0.000 1.572 114 H HN 0.146 nan 8.280 nan 0.000 0.524 115 Q N 4.213 123.729 119.800 -0.473 0.000 2.235 115 Q HA 0.395 4.735 4.340 0.000 0.000 0.256 115 Q C -0.433 175.241 176.000 -0.543 0.000 0.951 115 Q CA -0.859 54.722 55.803 -0.370 0.000 0.890 115 Q CB 2.715 31.353 28.738 -0.167 0.000 1.279 115 Q HN 0.626 nan 8.270 nan 0.000 0.444 116 L N 2.812 123.860 121.223 -0.292 0.000 2.334 116 L HA 0.535 4.875 4.340 0.000 0.000 0.272 116 L C -1.960 174.852 176.870 -0.097 0.000 1.020 116 L CA -1.979 52.755 54.840 -0.178 0.000 0.812 116 L CB 1.256 43.265 42.059 -0.083 0.000 1.264 116 L HN 0.378 nan 8.230 nan 0.000 0.439 117 P HA 0.196 nan 4.420 nan 0.000 0.276 117 P C -0.693 176.598 177.300 -0.016 0.000 1.252 117 P CA -0.510 62.573 63.100 -0.027 0.000 0.802 117 P CB 0.752 32.444 31.700 -0.013 0.000 1.035 118 A N 0.628 123.442 122.820 -0.009 0.000 2.547 118 A HA 0.376 4.696 4.320 0.000 0.000 0.233 118 A C 1.479 179.068 177.584 0.009 0.000 1.067 118 A CA 0.900 52.937 52.037 -0.000 0.000 0.763 118 A CB -1.491 17.509 19.000 -0.000 0.000 1.007 118 A HN 0.976 nan 8.150 nan 0.000 0.506 119 G N -0.273 108.535 108.800 0.014 0.000 2.179 119 G HA2 -0.170 3.790 3.960 0.000 0.000 0.260 119 G HA3 -0.170 3.790 3.960 0.000 0.000 0.260 119 G C 0.105 175.025 174.900 0.034 0.000 0.977 119 G CA 0.324 45.438 45.100 0.023 0.000 0.641 119 G HN 1.405 nan 8.290 nan 0.000 0.533 120 I N 2.410 122.997 120.570 0.029 0.000 2.439 120 I HA 0.672 4.842 4.170 0.000 0.000 0.285 120 I C 0.097 176.230 176.117 0.027 0.000 1.021 120 I CA 0.478 61.801 61.300 0.038 0.000 1.091 120 I CB 1.287 39.315 38.000 0.047 0.000 1.242 120 I HN 0.303 nan 8.210 nan 0.000 0.439 121 T N 3.869 118.442 114.554 0.032 0.000 2.812 121 T HA 0.984 5.334 4.350 0.000 0.000 0.294 121 T C -0.556 174.166 174.700 0.036 0.000 1.159 121 T CA -0.707 61.409 62.100 0.026 0.000 1.008 121 T CB 2.233 71.112 68.868 0.018 0.000 1.289 121 T HN 0.794 nan 8.240 nan 0.000 0.514 122 A N 0.460 123.300 122.820 0.033 0.000 2.529 122 A HA 1.000 5.320 4.320 0.000 0.000 0.296 122 A C -1.706 175.896 177.584 0.031 0.000 1.205 122 A CA -0.899 51.162 52.037 0.039 0.000 0.671 122 A CB 1.524 20.554 19.000 0.051 0.000 1.301 122 A HN 1.357 nan 8.150 nan 0.000 0.450 123 E N -1.670 118.550 120.200 0.033 0.000 2.409 123 E HA 0.557 4.907 4.350 0.000 0.000 0.280 123 E C -1.505 175.114 176.600 0.032 0.000 1.079 123 E CA -0.479 55.938 56.400 0.028 0.000 0.840 123 E CB 0.704 30.417 29.700 0.022 0.000 1.309 123 E HN 0.723 nan 8.360 nan 0.000 0.447 124 C N 2.630 121.947 119.300 0.028 0.000 2.322 124 C HA 0.621 5.081 4.460 0.000 0.000 0.324 124 C C -1.479 173.524 174.990 0.022 0.000 1.284 124 C CA -0.843 58.192 59.018 0.029 0.000 1.606 124 C CB 1.241 28.998 27.740 0.030 0.000 2.251 124 C HN 0.709 nan 8.230 nan 0.000 0.502 125 P HA 0.097 nan 4.420 nan 0.000 0.245 125 P C 0.162 177.470 177.300 0.013 0.000 1.203 125 P CA 0.771 63.879 63.100 0.015 0.000 0.792 125 P CB 0.363 32.071 31.700 0.013 0.000 0.997 126 T N -4.328 110.236 114.554 0.017 0.000 2.739 126 T HA 0.274 4.624 4.350 0.000 0.000 0.303 126 T C 0.033 174.745 174.700 0.020 0.000 1.389 126 T CA -0.650 61.458 62.100 0.014 0.000 1.001 126 T CB 1.127 70.002 68.868 0.011 0.000 1.436 126 T HN -0.286 nan 8.240 nan 0.000 0.500 127 Q N 0.822 120.633 119.800 0.017 0.000 2.222 127 Q HA 0.177 4.517 4.340 0.000 0.000 0.206 127 Q C 1.110 177.132 176.000 0.037 0.000 0.877 127 Q CA 0.498 56.317 55.803 0.026 0.000 0.958 127 Q CB 0.400 29.146 28.738 0.013 0.000 1.075 127 Q HN 0.958 nan 8.270 nan 0.000 0.483 128 T N -3.084 111.490 114.554 0.033 0.000 3.182 128 T HA 0.338 4.688 4.350 0.000 0.000 0.277 128 T C 0.124 174.851 174.700 0.044 0.000 1.013 128 T CA -0.259 61.865 62.100 0.040 0.000 0.900 128 T CB 0.666 69.547 68.868 0.022 0.000 1.098 128 T HN -0.138 nan 8.240 nan 0.000 0.543 129 E N 0.434 120.661 120.200 0.045 0.000 2.401 129 E HA 0.511 4.861 4.350 0.000 0.000 0.283 129 E C -1.862 174.766 176.600 0.046 0.000 1.053 129 E CA -0.535 55.890 56.400 0.043 0.000 0.842 129 E CB 2.028 31.745 29.700 0.029 0.000 1.222 129 E HN 0.281 nan 8.360 nan 0.000 0.429 130 I N 0.543 121.145 120.570 0.053 0.000 2.607 130 I HA 0.345 4.515 4.170 0.000 0.000 0.290 130 I C -0.761 175.389 176.117 0.055 0.000 1.129 130 I CA -0.746 60.589 61.300 0.058 0.000 1.042 130 I CB 2.224 40.270 38.000 0.077 0.000 1.242 130 I HN 0.153 nan 8.210 nan 0.000 0.421 131 V N 6.297 126.240 119.914 0.047 0.000 2.349 131 V HA 0.460 4.580 4.120 0.000 0.000 0.284 131 V C 0.213 176.337 176.094 0.049 0.000 1.014 131 V CA -0.594 61.731 62.300 0.042 0.000 0.826 131 V CB 1.035 32.875 31.823 0.028 0.000 1.009 131 V HN 0.502 nan 8.190 nan 0.000 0.431 132 L N 3.348 124.610 121.223 0.065 0.000 2.479 132 L HA 0.556 4.896 4.340 0.000 0.000 0.248 132 L C 0.379 177.288 176.870 0.064 0.000 1.205 132 L CA -0.389 54.498 54.840 0.078 0.000 0.817 132 L CB 0.516 42.644 42.059 0.114 0.000 1.162 132 L HN 0.524 nan 8.230 nan 0.000 0.486 133 K N 0.385 120.825 120.400 0.067 0.000 2.690 133 K HA 0.350 4.670 4.320 0.000 0.000 0.243 133 K C -0.332 176.315 176.600 0.078 0.000 0.982 133 K CA -0.333 55.990 56.287 0.059 0.000 0.955 133 K CB 1.325 33.848 32.500 0.039 0.000 1.185 133 K HN 0.747 nan 8.250 nan 0.000 0.467 134 G N 1.358 110.225 108.800 0.112 0.000 2.583 134 G HA2 0.446 4.406 3.960 0.000 0.000 0.275 134 G HA3 0.446 4.406 3.960 0.000 0.000 0.275 134 G C 0.389 175.367 174.900 0.130 0.000 1.342 134 G CA 0.313 45.504 45.100 0.152 0.000 1.030 134 G HN 0.677 nan 8.290 nan 0.000 0.520 135 A N -1.787 121.139 122.820 0.177 0.000 2.679 135 A HA 0.377 4.697 4.320 0.000 0.000 0.168 135 A C 0.049 177.753 177.584 0.199 0.000 1.561 135 A CA 0.298 52.414 52.037 0.131 0.000 1.139 135 A CB 0.604 19.650 19.000 0.076 0.000 1.395 135 A HN 0.513 nan 8.150 nan 0.000 0.483 136 D N -1.594 118.977 120.400 0.286 0.000 2.653 136 D HA 0.213 4.853 4.640 0.000 0.000 0.258 136 D C -0.446 175.936 176.300 0.136 0.000 1.252 136 D CA -0.459 53.712 54.000 0.285 0.000 0.777 136 D CB 1.456 42.321 40.800 0.109 0.000 1.339 136 D HN 0.051 nan 8.370 nan 0.000 0.422 137 K N 0.196 120.446 120.400 -0.250 0.000 2.393 137 K HA -0.031 4.289 4.320 0.000 0.000 0.193 137 K C 1.302 177.732 176.600 -0.283 0.000 1.026 137 K CA 0.636 56.526 56.287 -0.661 0.000 1.064 137 K CB 0.463 32.242 32.500 -1.201 0.000 0.833 137 K HN 0.108 nan 8.250 nan 0.000 0.521 138 Q N -0.050 119.658 119.800 -0.153 0.000 2.373 138 Q HA 0.037 4.377 4.340 0.000 0.000 0.210 138 Q C 1.439 177.403 176.000 -0.059 0.000 0.913 138 Q CA 0.806 56.549 55.803 -0.099 0.000 0.911 138 Q CB 0.317 29.012 28.738 -0.072 0.000 1.040 138 Q HN 0.028 nan 8.270 nan 0.000 0.521 139 V N 0.497 120.396 119.914 -0.026 0.000 2.407 139 V HA -0.108 4.012 4.120 0.000 0.000 0.245 139 V C 2.063 178.160 176.094 0.005 0.000 1.041 139 V CA 1.342 63.642 62.300 0.000 0.000 1.040 139 V CB -0.401 31.440 31.823 0.029 0.000 0.671 139 V HN 0.370 nan 8.190 nan 0.000 0.455 140 I N 1.199 121.780 120.570 0.018 0.000 2.353 140 I HA -0.045 4.125 4.170 0.000 0.000 0.248 140 I C 2.136 178.251 176.117 -0.003 0.000 1.119 140 I CA 1.835 63.164 61.300 0.048 0.000 1.417 140 I CB -0.597 37.476 38.000 0.121 0.000 1.078 140 I HN 0.219 nan 8.210 nan 0.000 0.421 141 G N -1.094 107.675 108.800 -0.053 0.000 2.683 141 G HA2 -0.153 3.807 3.960 0.000 0.000 0.213 141 G HA3 -0.153 3.807 3.960 0.000 0.000 0.213 141 G C 1.464 176.274 174.900 -0.149 0.000 1.142 141 G CA 0.480 45.514 45.100 -0.111 0.000 0.793 141 G HN 0.375 nan 8.290 nan 0.000 0.534 142 Q N 1.204 120.943 119.800 -0.102 0.000 2.050 142 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 142 Q C 2.332 178.266 176.000 -0.110 0.000 0.980 142 Q CA 2.037 57.784 55.803 -0.093 0.000 0.840 142 Q CB -0.407 28.300 28.738 -0.051 0.000 0.898 142 Q HN 0.485 nan 8.270 nan 0.000 0.424 143 V N -2.505 117.365 119.914 -0.073 0.000 3.514 143 V HA 0.568 4.688 4.120 0.000 0.000 0.301 143 V C 1.062 177.056 176.094 -0.167 0.000 1.346 143 V CA 0.687 62.969 62.300 -0.030 0.000 1.156 143 V CB -0.151 31.775 31.823 0.171 0.000 1.029 143 V HN 0.271 nan 8.190 nan 0.000 0.428 144 A N -0.109 122.534 122.820 -0.295 0.000 2.390 144 A HA 0.793 5.113 4.320 0.000 0.000 0.232 144 A C 1.935 179.176 177.584 -0.571 0.000 1.233 144 A CA 0.704 52.411 52.037 -0.550 0.000 0.907 144 A CB 0.135 18.498 19.000 -1.063 0.000 0.967 144 A HN 0.898 nan 8.150 nan 0.000 0.512 145 A N -0.575 122.005 122.820 -0.401 0.000 2.275 145 A HA 0.211 4.531 4.320 0.000 0.000 0.212 145 A C 1.295 178.660 177.584 -0.365 0.000 1.201 145 A CA 1.201 53.041 52.037 -0.329 0.000 0.843 145 A CB -0.190 18.670 19.000 -0.233 0.000 0.873 145 A HN 0.365 nan 8.150 nan 0.000 0.492 146 D N -1.080 119.019 120.400 -0.502 0.000 2.407 146 D HA 0.157 4.797 4.640 0.000 0.000 0.208 146 D C 1.158 177.038 176.300 -0.701 0.000 1.083 146 D CA 0.394 53.955 54.000 -0.731 0.000 0.844 146 D CB 0.120 40.234 40.800 -1.143 0.000 0.967 146 D HN 0.345 nan 8.370 nan 0.000 0.506 147 L N -0.001 120.953 121.223 -0.449 0.000 2.858 147 L HA 0.312 4.652 4.340 0.000 0.000 0.251 147 L C 1.761 178.544 176.870 -0.144 0.000 1.149 147 L CA -0.104 54.588 54.840 -0.246 0.000 0.955 147 L CB 0.281 42.249 42.059 -0.152 0.000 1.289 147 L HN 0.010 nan 8.230 nan 0.000 0.542 148 R N 0.316 120.695 120.500 -0.202 0.000 2.362 148 R HA 0.552 4.892 4.340 0.000 0.000 0.227 148 R C 0.207 176.485 176.300 -0.036 0.000 0.905 148 R CA 0.340 56.397 56.100 -0.071 0.000 1.067 148 R CB 0.559 30.787 30.300 -0.120 0.000 1.078 148 R HN 0.050 nan 8.270 nan 0.000 0.516 149 A N -0.154 122.627 122.820 -0.065 0.000 2.594 149 A HA 0.495 4.815 4.320 0.000 0.000 0.296 149 A C -1.393 176.210 177.584 0.032 0.000 1.056 149 A CA -0.668 51.362 52.037 -0.011 0.000 0.693 149 A CB 0.653 19.639 19.000 -0.023 0.000 1.278 149 A HN 0.270 nan 8.150 nan 0.000 0.408 150 Y N 0.110 120.360 120.300 -0.083 0.000 2.838 150 Y HA 0.064 4.614 4.550 -0.000 0.000 0.264 150 Y C 1.405 177.252 175.900 -0.089 0.000 1.003 150 Y CA 0.330 58.376 58.100 -0.090 0.000 1.246 150 Y CB 0.315 38.696 38.460 -0.132 0.000 1.390 150 Y HN 0.684 nan 8.280 nan 0.000 0.502 151 R N 1.948 122.441 120.500 -0.012 0.000 2.543 151 R HA 0.316 4.656 4.340 0.000 0.000 0.323 151 R C -0.853 175.429 176.300 -0.030 0.000 1.002 151 R CA 0.179 56.205 56.100 -0.124 0.000 1.106 151 R CB 0.263 30.298 30.300 -0.441 0.000 1.280 151 R HN 0.177 nan 8.270 nan 0.000 0.549 152 R N -2.799 117.711 120.500 0.017 0.000 4.313 152 R HA -0.093 4.247 4.340 0.000 0.000 0.322 152 R C -2.510 173.810 176.300 0.033 0.000 0.400 152 R CA 0.197 56.312 56.100 0.025 0.000 1.087 152 R CB -1.801 28.506 30.300 0.013 0.000 1.290 152 R HN -0.002 nan 8.270 nan 0.000 0.444 153 P HA -0.040 nan 4.420 nan 0.000 0.217 153 P C -0.731 176.598 177.300 0.048 0.000 1.151 153 P CA 0.926 64.052 63.100 0.043 0.000 0.828 153 P CB 0.193 31.916 31.700 0.039 0.000 0.788 154 E N -1.985 118.236 120.200 0.035 0.000 7.423 154 E HA -0.138 4.212 4.350 0.000 0.000 0.390 154 E C -1.934 174.714 176.600 0.081 0.000 0.628 154 E CA 0.438 56.868 56.400 0.049 0.000 1.042 154 E CB -1.157 28.594 29.700 0.086 0.000 0.940 154 E HN 0.290 nan 8.360 nan 0.000 0.271 155 P HA -0.065 nan 4.420 nan 0.000 0.241 155 P C 1.071 178.542 177.300 0.285 0.000 1.191 155 P CA 1.002 64.191 63.100 0.148 0.000 0.771 155 P CB 0.079 31.856 31.700 0.128 0.000 0.929 156 Y N 0.068 120.382 120.300 0.022 0.000 2.397 156 Y HA 0.143 4.693 4.550 -0.000 0.000 0.292 156 Y C 2.327 178.239 175.900 0.021 0.000 1.115 156 Y CA 0.446 58.559 58.100 0.021 0.000 1.208 156 Y CB 0.522 38.997 38.460 0.024 0.000 1.046 156 Y HN -0.158 nan 8.280 nan 0.000 0.552 157 K N -1.838 118.667 120.400 0.175 0.000 2.582 157 K HA 0.134 4.454 4.320 0.000 0.000 0.191 157 K C 0.582 177.232 176.600 0.083 0.000 1.593 157 K CA 0.671 57.016 56.287 0.097 0.000 1.040 157 K CB 0.890 33.444 32.500 0.089 0.000 1.374 157 K HN 0.204 nan 8.250 nan 0.000 0.608 158 G N 2.665 111.521 108.800 0.093 0.000 2.148 158 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 158 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 158 G C -0.349 174.596 174.900 0.075 0.000 0.981 158 G CA 1.034 46.177 45.100 0.072 0.000 0.670 158 G HN 0.373 nan 8.290 nan 0.000 0.528 159 K N -0.136 120.318 120.400 0.090 0.000 2.123 159 K HA 0.736 5.056 4.320 0.000 0.000 0.259 159 K C 0.535 177.211 176.600 0.126 0.000 0.960 159 K CA -0.312 56.039 56.287 0.107 0.000 0.872 159 K CB 2.238 34.803 32.500 0.108 0.000 1.079 159 K HN 1.678 nan 8.250 nan 0.000 0.440 160 G N 0.234 109.143 108.800 0.182 0.000 2.612 160 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 160 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 160 G C -0.972 173.972 174.900 0.074 0.000 1.274 160 G CA -0.705 44.467 45.100 0.119 0.000 0.849 160 G HN 0.476 nan 8.290 nan 0.000 0.595 161 V N 2.374 122.291 119.914 0.004 0.000 2.450 161 V HA 0.536 4.657 4.120 0.000 0.000 0.281 161 V C 1.023 177.153 176.094 0.060 0.000 1.019 161 V CA 1.367 63.688 62.300 0.035 0.000 1.062 161 V CB -0.007 31.836 31.823 0.033 0.000 0.979 161 V HN 1.108 nan 8.190 nan 0.000 0.477 162 R N 4.338 124.890 120.500 0.087 0.000 2.733 162 R HA 0.555 4.895 4.340 0.000 0.000 0.272 162 R C -1.967 174.436 176.300 0.172 0.000 1.029 162 R CA -0.966 55.198 56.100 0.106 0.000 0.888 162 R CB 1.515 31.867 30.300 0.085 0.000 1.251 162 R HN 0.363 nan 8.270 nan 0.000 0.464 163 Y N 0.811 121.112 120.300 0.002 0.000 2.549 163 Y HA 0.624 5.174 4.550 0.000 0.000 0.339 163 Y C 0.540 176.443 175.900 0.006 0.000 1.053 163 Y CA 0.303 58.403 58.100 0.000 0.000 1.105 163 Y CB 1.763 40.214 38.460 -0.014 0.000 1.258 163 Y HN 1.188 nan 8.280 nan 0.000 0.478 164 A N 2.312 124.852 122.820 -0.465 0.000 5.813 164 A HA -0.236 4.084 4.320 0.000 0.000 0.291 164 A C -1.020 176.474 177.584 -0.151 0.000 1.970 164 A CA 1.488 53.285 52.037 -0.400 0.000 0.717 164 A CB -1.767 17.010 19.000 -0.372 0.000 1.222 164 A HN 0.708 nan 8.150 nan 0.000 0.377 165 D N 1.449 121.787 120.400 -0.104 0.000 2.505 165 D HA 0.588 5.228 4.640 0.000 0.000 0.250 165 D C -0.535 175.747 176.300 -0.031 0.000 1.164 165 D CA 0.614 54.584 54.000 -0.050 0.000 0.870 165 D CB 1.460 42.236 40.800 -0.040 0.000 1.160 165 D HN 0.747 nan 8.370 nan 0.000 0.549 166 E N -0.279 119.916 120.200 -0.009 0.000 2.432 166 E HA 0.604 4.954 4.350 0.000 0.000 0.279 166 E C -1.135 175.473 176.600 0.014 0.000 1.099 166 E CA -1.020 55.381 56.400 0.003 0.000 0.859 166 E CB 0.944 30.648 29.700 0.007 0.000 1.402 166 E HN 0.104 nan 8.360 nan 0.000 0.451 167 V N -2.280 117.645 119.914 0.018 0.000 3.156 167 V HA 0.864 4.984 4.120 0.000 0.000 0.310 167 V C -0.440 175.670 176.094 0.027 0.000 1.234 167 V CA -0.421 61.893 62.300 0.024 0.000 1.065 167 V CB 1.150 32.986 31.823 0.021 0.000 1.088 167 V HN 0.669 nan 8.190 nan 0.000 0.451 168 V N 0.364 120.298 119.914 0.034 0.000 4.213 168 V HA 0.355 4.475 4.120 0.000 0.000 0.179 168 V C 1.700 177.816 176.094 0.036 0.000 1.148 168 V CA 0.861 63.183 62.300 0.036 0.000 1.346 168 V CB 0.295 32.146 31.823 0.045 0.000 1.703 168 V HN 1.085 nan 8.190 nan 0.000 0.525 169 R N 0.352 120.879 120.500 0.046 0.000 2.725 169 R HA 0.174 4.514 4.340 0.000 0.000 0.207 169 R C 0.549 176.874 176.300 0.042 0.000 0.924 169 R CA 0.924 57.048 56.100 0.040 0.000 1.098 169 R CB 0.148 30.475 30.300 0.045 0.000 1.602 169 R HN 0.502 nan 8.270 nan 0.000 0.615 170 T N 0.373 114.963 114.554 0.061 0.000 3.886 170 T HA -0.245 4.105 4.350 0.000 0.000 0.371 170 T C -0.577 174.153 174.700 0.049 0.000 0.760 170 T CA 1.401 63.540 62.100 0.066 0.000 1.966 170 T CB -2.022 66.877 68.868 0.052 0.000 1.793 170 T HN 0.791 nan 8.240 nan 0.000 0.798 171 K N -1.694 118.733 120.400 0.045 0.000 2.556 171 K HA 0.708 5.028 4.320 0.000 0.000 0.274 171 K C -0.856 175.693 176.600 -0.085 0.000 0.966 171 K CA -1.378 54.901 56.287 -0.014 0.000 0.865 171 K CB 1.441 33.931 32.500 -0.016 0.000 1.444 171 K HN 0.023 nan 8.250 nan 0.000 0.433 172 E N 0.527 120.608 120.200 -0.198 0.000 2.404 172 E HA 0.063 4.413 4.350 0.000 0.000 0.261 172 E C 0.708 177.102 176.600 -0.343 0.000 1.074 172 E CA 0.387 56.515 56.400 -0.454 0.000 0.917 172 E CB 1.274 30.745 29.700 -0.382 0.000 0.965 172 E HN 0.770 nan 8.360 nan 0.000 0.433 173 A N 2.852 125.390 122.820 -0.471 0.000 2.016 173 A HA -0.088 4.232 4.320 0.000 0.000 0.217 173 A C 1.149 178.667 177.584 -0.110 0.000 1.162 173 A CA 0.739 52.692 52.037 -0.140 0.000 0.662 173 A CB 0.056 19.077 19.000 0.035 0.000 0.812 173 A HN 0.288 nan 8.150 nan 0.000 0.450 174 K N 1.571 121.878 120.400 -0.155 0.000 2.349 174 K HA 0.300 4.620 4.320 0.000 0.000 0.288 174 K C -0.896 175.655 176.600 -0.082 0.000 1.058 174 K CA 0.382 56.616 56.287 -0.089 0.000 0.953 174 K CB 0.244 32.699 32.500 -0.075 0.000 0.997 174 K HN 0.267 nan 8.250 nan 0.000 0.477 175 K N 4.029 124.398 120.400 -0.051 0.000 2.376 175 K HA 0.331 4.651 4.320 0.000 0.000 0.257 175 K C -0.532 176.051 176.600 -0.028 0.000 0.939 175 K CA -0.807 55.456 56.287 -0.040 0.000 0.809 175 K CB 1.954 34.435 32.500 -0.031 0.000 1.121 175 K HN 0.401 nan 8.250 nan 0.000 0.425 176 K N 0.000 120.384 120.400 -0.027 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 176 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543