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 1vs8_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 0.000 174.625 174.600 0.041 0.000 1.055 1 S CA 0.000 58.235 58.200 0.058 0.000 1.107 1 S CB 0.000 63.244 63.200 0.074 0.000 0.593 2 R N 0.707 121.229 120.500 0.037 0.000 2.571 2 R HA 0.631 4.971 4.340 -0.000 0.000 0.104 2 R C -0.937 175.371 176.300 0.013 0.000 0.542 2 R CA 0.310 56.424 56.100 0.023 0.000 0.773 2 R CB -0.451 29.859 30.300 0.017 0.000 0.982 2 R HN 0.886 nan 8.270 nan 0.000 0.596 3 V N -1.453 118.470 119.914 0.015 0.000 3.174 3 V HA 0.889 5.009 4.120 -0.000 0.000 0.280 3 V C -1.305 174.777 176.094 -0.019 0.000 1.554 3 V CA 0.272 62.567 62.300 -0.008 0.000 1.016 3 V CB 1.566 33.377 31.823 -0.020 0.000 1.197 3 V HN 0.800 nan 8.190 nan 0.000 0.453 4 A N 3.823 126.611 122.820 -0.053 0.000 3.474 4 A HA 0.676 4.996 4.320 -0.000 0.000 0.061 4 A C -0.316 177.214 177.584 -0.090 0.000 1.324 4 A CA 0.657 52.636 52.037 -0.097 0.000 1.397 4 A CB -0.422 18.555 19.000 -0.039 0.000 1.170 4 A HN 1.849 nan 8.150 nan 0.000 0.529 5 K N -2.642 117.726 120.400 -0.053 0.000 3.817 5 K HA 0.497 4.817 4.320 -0.000 0.000 0.456 5 K C -0.459 176.137 176.600 -0.007 0.000 1.101 5 K CA 0.478 56.743 56.287 -0.036 0.000 0.903 5 K CB 0.085 32.549 32.500 -0.061 0.000 1.463 5 K HN 2.312 nan 8.250 nan 0.000 0.550 6 A N 0.061 122.885 122.820 0.007 0.000 1.608 6 A HA 0.253 4.573 4.320 -0.000 0.000 0.188 6 A C -2.607 174.994 177.584 0.027 0.000 2.043 6 A CA 0.003 52.057 52.037 0.028 0.000 1.646 6 A CB -0.293 18.730 19.000 0.038 0.000 1.588 6 A HN 0.407 nan 8.150 nan 0.000 0.277 7 P HA 0.410 nan 4.420 nan 0.000 0.269 7 P C -0.987 176.319 177.300 0.010 0.000 1.263 7 P CA 0.706 63.815 63.100 0.016 0.000 0.813 7 P CB 0.861 32.567 31.700 0.011 0.000 0.868 8 V N 4.698 124.620 119.914 0.014 0.000 2.516 8 V HA 0.152 4.272 4.120 -0.000 0.000 0.271 8 V C 0.468 176.561 176.094 -0.002 0.000 0.992 8 V CA -0.980 61.320 62.300 -0.000 0.000 0.857 8 V CB 1.348 33.169 31.823 -0.004 0.000 1.047 8 V HN 0.347 nan 8.190 nan 0.000 0.455 9 V N 2.622 122.533 119.914 -0.004 0.000 3.185 9 V HA 0.662 4.782 4.120 -0.000 0.000 0.305 9 V C 0.247 176.331 176.094 -0.016 0.000 1.090 9 V CA -0.058 62.245 62.300 0.005 0.000 1.107 9 V CB 1.693 33.518 31.823 0.004 0.000 1.061 9 V HN 0.486 nan 8.190 nan 0.000 0.480 10 V N 3.383 123.306 119.914 0.015 0.000 2.637 10 V HA 0.308 4.428 4.120 -0.000 0.000 0.296 10 V C -2.018 174.100 176.094 0.040 0.000 1.118 10 V CA -0.666 61.635 62.300 0.002 0.000 1.230 10 V CB -0.058 31.760 31.823 -0.009 0.000 1.360 10 V HN 0.857 nan 8.190 nan 0.000 0.620 11 P HA 0.237 nan 4.420 nan 0.000 0.330 11 P C 0.479 177.787 177.300 0.014 0.000 1.377 11 P CA 0.162 63.272 63.100 0.017 0.000 0.793 11 P CB 0.392 32.094 31.700 0.003 0.000 1.813 12 A N -1.140 121.684 122.820 0.006 0.000 2.448 12 A HA 0.415 4.735 4.320 -0.000 0.000 0.239 12 A C 1.551 179.134 177.584 -0.003 0.000 1.080 12 A CA 0.614 52.653 52.037 0.003 0.000 0.779 12 A CB -1.468 17.532 19.000 -0.001 0.000 1.026 12 A HN 0.789 nan 8.150 nan 0.000 0.499 13 G N -0.486 108.313 108.800 -0.002 0.000 2.480 13 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 13 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 13 G C 0.464 175.359 174.900 -0.009 0.000 1.073 13 G CA 0.547 45.642 45.100 -0.007 0.000 0.643 13 G HN 1.688 nan 8.290 nan 0.000 0.525 14 V N 2.704 122.613 119.914 -0.009 0.000 2.359 14 V HA 0.290 4.410 4.120 -0.000 0.000 0.248 14 V C -0.297 175.795 176.094 -0.005 0.000 1.091 14 V CA 0.478 62.766 62.300 -0.019 0.000 1.103 14 V CB 0.595 32.400 31.823 -0.030 0.000 1.176 14 V HN 0.392 nan 8.190 nan 0.000 0.488 15 D N 4.463 124.860 120.400 -0.005 0.000 2.590 15 D HA 0.328 4.968 4.640 -0.000 0.000 0.280 15 D C 0.034 176.336 176.300 0.003 0.000 1.197 15 D CA -0.075 53.933 54.000 0.013 0.000 0.967 15 D CB 1.646 42.455 40.800 0.014 0.000 0.987 15 D HN 0.359 nan 8.370 nan 0.000 0.508 16 V N 0.641 120.544 119.914 -0.019 0.000 3.336 16 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 16 V C 0.478 176.583 176.094 0.018 0.000 1.088 16 V CA -0.611 61.669 62.300 -0.033 0.000 1.033 16 V CB 1.806 33.561 31.823 -0.113 0.000 1.181 16 V HN 0.429 nan 8.190 nan 0.000 0.449 17 K N 1.050 121.461 120.400 0.018 0.000 2.889 17 K HA 0.443 4.763 4.320 -0.000 0.000 0.290 17 K C -1.830 174.789 176.600 0.032 0.000 1.035 17 K CA -0.543 55.774 56.287 0.050 0.000 0.776 17 K CB 1.138 33.666 32.500 0.047 0.000 1.457 17 K HN 0.859 nan 8.250 nan 0.000 0.363 18 I N -1.546 119.044 120.570 0.033 0.000 2.533 18 I HA 0.561 4.731 4.170 -0.000 0.000 0.290 18 I C -0.964 175.162 176.117 0.015 0.000 1.056 18 I CA -0.674 60.639 61.300 0.021 0.000 1.057 18 I CB 2.143 40.154 38.000 0.018 0.000 1.240 18 I HN 0.598 nan 8.210 nan 0.000 0.423 19 N N 4.234 122.941 118.700 0.012 0.000 2.699 19 N HA 0.481 5.221 4.740 -0.000 0.000 0.317 19 N C 0.660 176.173 175.510 0.006 0.000 1.661 19 N CA 0.739 53.794 53.050 0.009 0.000 0.979 19 N CB 0.752 39.245 38.487 0.010 0.000 1.329 19 N HN 1.121 nan 8.380 nan 0.000 0.497 20 G N 0.628 109.429 108.800 0.002 0.000 3.757 20 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.215 20 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.215 20 G C 0.693 175.589 174.900 -0.006 0.000 1.411 20 G CA 0.542 45.640 45.100 -0.003 0.000 0.896 20 G HN 0.481 nan 8.290 nan 0.000 0.581 21 Q N -0.763 119.039 119.800 0.003 0.000 2.063 21 Q HA 0.377 4.717 4.340 -0.000 0.000 0.234 21 Q C 0.370 176.382 176.000 0.020 0.000 0.748 21 Q CA 0.260 56.069 55.803 0.009 0.000 0.915 21 Q CB 2.060 30.806 28.738 0.013 0.000 1.188 21 Q HN 0.418 nan 8.270 nan 0.000 0.456 22 V N 3.225 123.149 119.914 0.016 0.000 2.732 22 V HA 0.292 4.412 4.120 -0.000 0.000 0.297 22 V C 0.134 176.240 176.094 0.019 0.000 1.060 22 V CA -0.204 62.107 62.300 0.019 0.000 1.038 22 V CB 1.056 32.887 31.823 0.014 0.000 1.003 22 V HN 0.232 nan 8.190 nan 0.000 0.481 23 I N 0.407 120.989 120.570 0.020 0.000 2.512 23 I HA 0.665 4.835 4.170 -0.000 0.000 0.287 23 I C -0.585 175.539 176.117 0.011 0.000 1.069 23 I CA -0.295 61.015 61.300 0.015 0.000 1.056 23 I CB 2.222 40.233 38.000 0.019 0.000 1.229 23 I HN 0.437 nan 8.210 nan 0.000 0.429 24 T N 7.059 121.618 114.554 0.007 0.000 2.807 24 T HA 0.649 4.999 4.350 -0.000 0.000 0.279 24 T C -0.461 174.239 174.700 -0.000 0.000 0.993 24 T CA -0.352 61.751 62.100 0.006 0.000 0.970 24 T CB 1.939 70.812 68.868 0.008 0.000 0.950 24 T HN 0.554 nan 8.240 nan 0.000 0.441 25 I N 2.329 122.897 120.570 -0.002 0.000 2.740 25 I HA 0.617 4.787 4.170 -0.000 0.000 0.303 25 I C -0.678 175.435 176.117 -0.006 0.000 1.044 25 I CA -0.818 60.476 61.300 -0.009 0.000 1.064 25 I CB 1.815 39.806 38.000 -0.016 0.000 1.249 25 I HN 0.496 nan 8.210 nan 0.000 0.433 26 K N 2.609 123.004 120.400 -0.009 0.000 2.399 26 K HA 0.911 5.231 4.320 -0.000 0.000 0.260 26 K C -0.920 175.673 176.600 -0.012 0.000 1.049 26 K CA -0.955 55.328 56.287 -0.007 0.000 0.890 26 K CB 2.241 34.740 32.500 -0.002 0.000 1.430 26 K HN 0.824 nan 8.250 nan 0.000 0.459 27 G N 0.051 108.844 108.800 -0.011 0.000 2.359 27 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.293 27 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.293 27 G C -0.384 174.507 174.900 -0.016 0.000 1.300 27 G CA -0.803 44.287 45.100 -0.016 0.000 0.888 27 G HN 0.441 nan 8.290 nan 0.000 0.541 28 K N -0.275 120.113 120.400 -0.020 0.000 2.107 28 K HA -0.202 4.118 4.320 -0.000 0.000 0.211 28 K C 2.006 178.596 176.600 -0.017 0.000 1.049 28 K CA 2.048 58.324 56.287 -0.019 0.000 0.927 28 K CB -0.149 32.336 32.500 -0.024 0.000 0.714 28 K HN 0.442 nan 8.250 nan 0.000 0.452 29 N N -0.572 118.114 118.700 -0.023 0.000 2.143 29 N HA -0.040 4.700 4.740 -0.000 0.000 0.190 29 N C 0.762 176.269 175.510 -0.005 0.000 1.058 29 N CA 0.944 53.985 53.050 -0.016 0.000 0.860 29 N CB 0.330 38.801 38.487 -0.026 0.000 1.044 29 N HN 0.219 nan 8.380 nan 0.000 0.445 30 G N -0.796 108.001 108.800 -0.004 0.000 2.634 30 G HA2 0.399 4.359 3.960 -0.000 0.000 0.309 30 G HA3 0.399 4.359 3.960 -0.000 0.000 0.309 30 G C -1.954 172.948 174.900 0.003 0.000 1.299 30 G CA -0.577 44.525 45.100 0.003 0.000 0.798 30 G HN 0.218 nan 8.290 nan 0.000 0.490 31 E N 0.316 120.520 120.200 0.006 0.000 2.129 31 E HA 0.635 4.985 4.350 -0.000 0.000 0.268 31 E C -0.749 175.857 176.600 0.011 0.000 0.900 31 E CA -0.341 56.063 56.400 0.006 0.000 0.755 31 E CB 1.947 31.651 29.700 0.006 0.000 1.117 31 E HN 0.414 nan 8.360 nan 0.000 0.410 32 L N 2.494 123.724 121.223 0.011 0.000 2.381 32 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 32 L C -0.009 176.869 176.870 0.014 0.000 0.988 32 L CA -0.969 53.881 54.840 0.016 0.000 0.824 32 L CB 1.927 44.000 42.059 0.025 0.000 1.263 32 L HN 0.577 nan 8.230 nan 0.000 0.410 33 T N -0.141 114.422 114.554 0.014 0.000 2.937 33 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 33 T C -0.286 174.424 174.700 0.017 0.000 1.012 33 T CA -0.907 61.201 62.100 0.014 0.000 0.997 33 T CB 2.397 71.273 68.868 0.013 0.000 1.136 33 T HN 0.694 nan 8.240 nan 0.000 0.551 34 R N 0.662 121.174 120.500 0.019 0.000 3.090 34 R HA 0.193 4.533 4.340 -0.000 0.000 0.264 34 R C -0.833 175.484 176.300 0.028 0.000 1.380 34 R CA -0.186 55.927 56.100 0.022 0.000 0.952 34 R CB 0.543 30.857 30.300 0.022 0.000 1.428 34 R HN 0.946 nan 8.270 nan 0.000 0.371 35 T N 4.939 119.509 114.554 0.027 0.000 2.765 35 T HA 0.164 4.514 4.350 -0.000 0.000 0.284 35 T C 0.789 175.516 174.700 0.045 0.000 0.946 35 T CA -0.076 62.044 62.100 0.032 0.000 1.185 35 T CB -0.201 68.682 68.868 0.025 0.000 0.887 35 T HN 0.347 nan 8.240 nan 0.000 0.532 36 L N 5.153 126.417 121.223 0.068 0.000 2.420 36 L HA 0.282 4.622 4.340 -0.000 0.000 0.198 36 L C 1.655 178.585 176.870 0.100 0.000 1.165 36 L CA -0.021 54.881 54.840 0.103 0.000 0.863 36 L CB -0.178 41.998 42.059 0.195 0.000 1.371 36 L HN 0.613 nan 8.230 nan 0.000 0.536 37 N N -0.591 118.195 118.700 0.143 0.000 2.251 37 N HA -0.051 4.689 4.740 -0.000 0.000 0.262 37 N C 0.557 176.129 175.510 0.103 0.000 1.276 37 N CA 0.267 53.387 53.050 0.117 0.000 0.897 37 N CB -0.026 38.548 38.487 0.145 0.000 1.005 37 N HN 0.659 nan 8.380 nan 0.000 0.464 38 D N -1.334 119.117 120.400 0.085 0.000 2.290 38 D HA 0.222 4.862 4.640 -0.000 0.000 0.224 38 D C 1.567 177.891 176.300 0.039 0.000 0.967 38 D CA 0.714 54.742 54.000 0.046 0.000 0.893 38 D CB -0.220 40.593 40.800 0.022 0.000 1.037 38 D HN 0.465 nan 8.370 nan 0.000 0.477 39 A N 0.397 123.257 122.820 0.067 0.000 2.131 39 A HA -0.014 4.306 4.320 -0.000 0.000 0.220 39 A C 0.881 178.442 177.584 -0.038 0.000 1.158 39 A CA 0.435 52.501 52.037 0.048 0.000 0.665 39 A CB -0.800 18.274 19.000 0.124 0.000 0.795 39 A HN 0.152 nan 8.150 nan 0.000 0.460 40 V N 0.662 120.560 119.914 -0.026 0.000 2.832 40 V HA -0.121 3.999 4.120 -0.000 0.000 0.299 40 V C 0.565 176.455 176.094 -0.340 0.000 1.201 40 V CA 1.491 63.594 62.300 -0.328 0.000 1.325 40 V CB -0.273 31.556 31.823 0.011 0.000 0.871 40 V HN 0.655 nan 8.190 nan 0.000 0.509 41 E N 2.188 122.071 120.200 -0.528 0.000 3.625 41 E HA 0.196 4.546 4.350 -0.000 0.000 0.166 41 E C -0.448 176.009 176.600 -0.239 0.000 0.978 41 E CA -0.300 55.934 56.400 -0.278 0.000 1.429 41 E CB 1.536 31.113 29.700 -0.205 0.000 1.100 41 E HN 0.512 nan 8.360 nan 0.000 0.428 42 V N 0.842 120.615 119.914 -0.235 0.000 3.096 42 V HA 0.148 4.268 4.120 -0.000 0.000 0.306 42 V C 0.205 176.285 176.094 -0.023 0.000 1.088 42 V CA 0.661 62.907 62.300 -0.090 0.000 1.129 42 V CB 1.240 33.067 31.823 0.006 0.000 1.014 42 V HN 0.224 nan 8.190 nan 0.000 0.486 43 K N 1.973 122.389 120.400 0.026 0.000 1.740 43 K HA 0.455 4.775 4.320 -0.000 0.000 0.273 43 K C -1.349 175.342 176.600 0.151 0.000 0.796 43 K CA -0.524 55.800 56.287 0.062 0.000 0.535 43 K CB 1.351 33.876 32.500 0.041 0.000 2.513 43 K HN 0.926 nan 8.250 nan 0.000 0.873 44 H N -0.487 118.587 119.070 0.006 0.000 3.351 44 H HA 0.242 4.798 4.556 -0.000 0.000 0.334 44 H C -0.527 174.806 175.328 0.008 0.000 1.557 44 H CA 0.258 56.312 56.048 0.010 0.000 1.622 44 H CB 1.037 30.805 29.762 0.010 0.000 2.460 44 H HN 0.643 nan 8.280 nan 0.000 0.344 45 A N 3.132 125.904 122.820 -0.081 0.000 1.935 45 A HA -0.083 4.237 4.320 -0.000 0.000 0.211 45 A C 1.441 178.776 177.584 -0.415 0.000 1.388 45 A CA 1.759 53.695 52.037 -0.168 0.000 0.600 45 A CB -0.264 18.704 19.000 -0.054 0.000 1.011 45 A HN 0.793 nan 8.150 nan 0.000 0.481 46 D N -3.841 116.370 120.400 -0.315 0.000 2.680 46 D HA 0.038 4.678 4.640 -0.000 0.000 0.295 46 D C 0.960 177.236 176.300 -0.040 0.000 1.097 46 D CA 0.452 54.280 54.000 -0.286 0.000 0.952 46 D CB 0.286 41.023 40.800 -0.105 0.000 1.491 46 D HN 0.356 nan 8.370 nan 0.000 0.486 47 N N -0.178 118.595 118.700 0.122 0.000 2.905 47 N HA -0.019 4.721 4.740 -0.000 0.000 0.237 47 N C 0.614 176.269 175.510 0.241 0.000 1.017 47 N CA 0.265 53.454 53.050 0.231 0.000 1.127 47 N CB -0.411 38.135 38.487 0.099 0.000 1.608 47 N HN 0.035 nan 8.380 nan 0.000 0.522 48 T N 2.575 117.223 114.554 0.156 0.000 2.928 48 T HA 0.316 4.666 4.350 -0.000 0.000 0.305 48 T C 0.016 174.816 174.700 0.167 0.000 1.035 48 T CA 0.135 62.307 62.100 0.120 0.000 1.145 48 T CB -0.077 68.841 68.868 0.082 0.000 0.963 48 T HN -0.003 nan 8.240 nan 0.000 0.545 49 L N 3.894 125.167 121.223 0.084 0.000 2.330 49 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 49 L C 0.043 176.958 176.870 0.074 0.000 1.013 49 L CA -0.852 54.027 54.840 0.064 0.000 0.816 49 L CB 2.473 44.516 42.059 -0.027 0.000 1.287 49 L HN 0.668 nan 8.230 nan 0.000 0.435 50 T N 1.529 116.136 114.554 0.088 0.000 3.293 50 T HA 0.251 4.601 4.350 -0.000 0.000 0.320 50 T C -0.681 174.097 174.700 0.130 0.000 0.995 50 T CA -0.494 61.671 62.100 0.110 0.000 1.041 50 T CB 0.940 69.868 68.868 0.100 0.000 1.058 50 T HN 0.307 nan 8.240 nan 0.000 0.453 51 F N 2.481 122.441 119.950 0.017 0.000 2.535 51 F HA 0.535 5.062 4.527 -0.000 0.000 0.332 51 F C 0.719 176.552 175.800 0.055 0.000 1.208 51 F CA 0.350 58.361 58.000 0.019 0.000 1.330 51 F CB 0.521 39.512 39.000 -0.014 0.000 1.167 51 F HN 0.593 nan 8.300 nan 0.000 0.597 52 G N 4.224 112.364 108.800 -1.101 0.000 2.866 52 G HA2 0.494 4.454 3.960 -0.000 0.000 0.291 52 G HA3 0.494 4.454 3.960 -0.000 0.000 0.291 52 G C -3.271 171.208 174.900 -0.702 0.000 1.476 52 G CA -1.518 43.217 45.100 -0.610 0.000 1.048 52 G HN 0.399 nan 8.290 nan 0.000 0.542 53 P HA 0.208 nan 4.420 nan 0.000 0.276 53 P C 0.928 178.297 177.300 0.114 0.000 1.253 53 P CA -0.457 62.790 63.100 0.245 0.000 0.766 53 P CB 1.517 33.593 31.700 0.628 0.000 0.845 54 R N 2.236 122.778 120.500 0.070 0.000 2.226 54 R HA -0.156 4.184 4.340 -0.000 0.000 0.246 54 R C 0.490 176.856 176.300 0.109 0.000 1.161 54 R CA 1.931 58.060 56.100 0.048 0.000 0.997 54 R CB -0.054 30.258 30.300 0.020 0.000 0.870 54 R HN 0.587 nan 8.270 nan 0.000 0.465 55 D N -5.110 115.404 120.400 0.190 0.000 3.235 55 D HA 0.170 4.810 4.640 -0.000 0.000 0.360 55 D C -0.893 175.538 176.300 0.218 0.000 1.465 55 D CA 0.056 54.187 54.000 0.217 0.000 0.874 55 D CB -0.178 40.849 40.800 0.378 0.000 1.465 55 D HN -0.078 nan 8.370 nan 0.000 0.533 56 G N 0.038 108.898 108.800 0.100 0.000 4.294 56 G HA2 0.321 4.281 3.960 -0.000 0.000 0.301 56 G HA3 0.321 4.281 3.960 -0.000 0.000 0.301 56 G C -0.905 173.988 174.900 -0.011 0.000 1.321 56 G CA -0.057 45.027 45.100 -0.027 0.000 1.190 56 G HN 0.161 nan 8.290 nan 0.000 0.600 57 Y N 0.446 120.780 120.300 0.057 0.000 2.304 57 Y HA 0.414 4.964 4.550 -0.000 0.000 0.328 57 Y C 1.667 177.625 175.900 0.095 0.000 1.123 57 Y CA -0.036 58.100 58.100 0.060 0.000 1.218 57 Y CB 1.571 40.066 38.460 0.059 0.000 1.207 57 Y HN 0.251 nan 8.280 nan 0.000 0.495 58 A N 2.057 124.991 122.820 0.190 0.000 1.883 58 A HA -0.283 4.037 4.320 -0.000 0.000 0.222 58 A C 1.276 178.970 177.584 0.184 0.000 1.339 58 A CA 2.239 54.372 52.037 0.160 0.000 0.692 58 A CB -0.779 18.288 19.000 0.113 0.000 0.845 58 A HN 0.811 nan 8.150 nan 0.000 0.467 59 D N -0.314 120.184 120.400 0.164 0.000 2.745 59 D HA 0.340 4.980 4.640 -0.000 0.000 0.229 59 D C 0.883 177.275 176.300 0.153 0.000 1.088 59 D CA 0.949 55.026 54.000 0.128 0.000 1.054 59 D CB -0.200 40.654 40.800 0.090 0.000 1.132 59 D HN 0.524 nan 8.370 nan 0.000 0.464 60 G N -0.519 108.406 108.800 0.210 0.000 3.355 60 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.198 60 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.198 60 G C 1.076 176.180 174.900 0.339 0.000 1.540 60 G CA -0.373 44.881 45.100 0.258 0.000 0.796 60 G HN 0.419 nan 8.290 nan 0.000 0.900 61 W N 2.005 123.370 121.300 0.110 0.000 2.465 61 W HA 0.179 4.839 4.660 -0.000 0.000 0.268 61 W C 2.058 178.592 176.519 0.025 0.000 1.242 61 W CA 1.204 58.601 57.345 0.088 0.000 1.248 61 W CB 0.333 29.834 29.460 0.069 0.000 1.118 61 W HN 0.286 nan 8.180 nan 0.000 0.587 62 A N -0.080 122.747 122.820 0.012 0.000 1.935 62 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 62 A C 1.618 179.074 177.584 -0.214 0.000 1.178 62 A CA 0.913 52.866 52.037 -0.141 0.000 0.640 62 A CB -0.700 18.276 19.000 -0.040 0.000 0.825 62 A HN 0.267 nan 8.150 nan 0.000 0.447 63 Q N -0.045 119.669 119.800 -0.144 0.000 2.515 63 Q HA 0.037 4.377 4.340 -0.000 0.000 0.215 63 Q C 1.912 177.553 176.000 -0.598 0.000 0.983 63 Q CA 1.101 56.772 55.803 -0.220 0.000 0.905 63 Q CB -0.524 28.186 28.738 -0.047 0.000 0.961 63 Q HN 0.696 nan 8.270 nan 0.000 0.503 64 A N -0.543 121.854 122.820 -0.706 0.000 1.855 64 A HA 0.064 4.384 4.320 -0.000 0.000 0.213 64 A C 2.207 179.344 177.584 -0.746 0.000 1.195 64 A CA 1.206 52.554 52.037 -1.148 0.000 0.610 64 A CB -1.084 17.475 19.000 -0.735 0.000 0.837 64 A HN 0.438 nan 8.150 nan 0.000 0.444 65 G N -0.615 107.874 108.800 -0.519 0.000 2.514 65 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 65 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 65 G C 1.560 176.292 174.900 -0.280 0.000 1.198 65 G CA 1.767 46.658 45.100 -0.347 0.000 0.780 65 G HN 0.404 nan 8.290 nan 0.000 0.565 66 T N 1.408 115.804 114.554 -0.264 0.000 2.849 66 T HA 0.041 4.391 4.350 -0.000 0.000 0.270 66 T C 2.645 177.224 174.700 -0.202 0.000 1.066 66 T CA 1.483 63.467 62.100 -0.193 0.000 1.130 66 T CB -0.248 68.526 68.868 -0.158 0.000 0.864 66 T HN 0.429 nan 8.240 nan 0.000 0.481 67 A N 1.875 124.498 122.820 -0.328 0.000 1.835 67 A HA 0.005 4.325 4.320 -0.000 0.000 0.213 67 A C 2.314 179.808 177.584 -0.151 0.000 1.210 67 A CA 0.996 52.867 52.037 -0.277 0.000 0.605 67 A CB -0.521 18.118 19.000 -0.603 0.000 0.860 67 A HN 0.369 nan 8.150 nan 0.000 0.447 68 R N -0.213 120.177 120.500 -0.183 0.000 2.139 68 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 68 R C 2.289 178.554 176.300 -0.059 0.000 1.145 68 R CA 1.248 57.306 56.100 -0.070 0.000 0.976 68 R CB -0.470 29.782 30.300 -0.078 0.000 0.866 68 R HN 0.540 nan 8.270 nan 0.000 0.449 69 A N 0.775 123.543 122.820 -0.086 0.000 1.872 69 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 69 A C 1.982 179.548 177.584 -0.030 0.000 1.187 69 A CA 0.870 52.873 52.037 -0.056 0.000 0.614 69 A CB -0.285 18.672 19.000 -0.071 0.000 0.826 69 A HN 0.075 nan 8.150 nan 0.000 0.442 70 L N 0.206 121.406 121.223 -0.039 0.000 1.970 70 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 70 L C 2.616 179.490 176.870 0.006 0.000 1.071 70 L CA 1.900 56.731 54.840 -0.014 0.000 0.751 70 L CB -1.007 41.039 42.059 -0.021 0.000 0.889 70 L HN 0.470 nan 8.230 nan 0.000 0.432 71 L N -1.257 119.968 121.223 0.003 0.000 2.013 71 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 71 L C 2.304 179.176 176.870 0.004 0.000 1.073 71 L CA 2.112 56.957 54.840 0.008 0.000 0.753 71 L CB -1.227 40.840 42.059 0.013 0.000 0.890 71 L HN 0.474 nan 8.230 nan 0.000 0.432 72 N N 0.321 119.021 118.700 0.000 0.000 2.036 72 N HA -0.228 4.512 4.740 -0.000 0.000 0.195 72 N C 1.919 177.440 175.510 0.019 0.000 1.037 72 N CA 1.879 54.929 53.050 0.000 0.000 0.855 72 N CB 0.021 38.507 38.487 -0.002 0.000 1.033 72 N HN 0.265 nan 8.380 nan 0.000 0.423 73 S N 0.515 116.244 115.700 0.048 0.000 2.400 73 S HA -0.124 4.346 4.470 -0.000 0.000 0.232 73 S C 1.937 176.611 174.600 0.123 0.000 1.025 73 S CA 1.193 59.466 58.200 0.121 0.000 0.993 73 S CB -0.195 63.082 63.200 0.128 0.000 0.808 73 S HN 0.392 nan 8.310 nan 0.000 0.478 74 M N 0.532 120.171 119.600 0.065 0.000 2.159 74 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 74 M C 2.067 178.371 176.300 0.006 0.000 1.063 74 M CA 1.131 56.459 55.300 0.047 0.000 1.110 74 M CB -0.619 31.996 32.600 0.025 0.000 1.374 74 M HN 0.171 nan 8.290 nan 0.000 0.411 75 V N 0.755 120.659 119.914 -0.016 0.000 2.283 75 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 75 V C 2.176 178.218 176.094 -0.088 0.000 1.039 75 V CA 1.628 63.900 62.300 -0.047 0.000 1.016 75 V CB -0.556 31.240 31.823 -0.046 0.000 0.650 75 V HN 0.435 nan 8.190 nan 0.000 0.449 76 I N 1.081 121.592 120.570 -0.099 0.000 2.530 76 I HA -0.164 4.006 4.170 -0.000 0.000 0.257 76 I C 2.369 178.220 176.117 -0.444 0.000 1.179 76 I CA 1.501 62.677 61.300 -0.208 0.000 1.440 76 I CB -0.820 37.093 38.000 -0.145 0.000 1.087 76 I HN 0.413 nan 8.210 nan 0.000 0.440 77 G N 0.171 108.773 108.800 -0.330 0.000 2.411 77 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.213 77 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.213 77 G C 1.670 176.447 174.900 -0.205 0.000 1.166 77 G CA 0.533 45.404 45.100 -0.382 0.000 0.802 77 G HN 0.258 nan 8.290 nan 0.000 0.533 78 V N 0.433 120.281 119.914 -0.110 0.000 2.667 78 V HA -0.045 4.075 4.120 -0.000 0.000 0.252 78 V C 2.767 178.808 176.094 -0.087 0.000 1.065 78 V CA 2.726 64.983 62.300 -0.071 0.000 1.083 78 V CB 0.052 31.850 31.823 -0.041 0.000 0.692 78 V HN 0.447 nan 8.190 nan 0.000 0.468 79 T N -1.477 113.006 114.554 -0.118 0.000 2.925 79 T HA -0.072 4.278 4.350 -0.000 0.000 0.245 79 T C 1.855 176.481 174.700 -0.124 0.000 1.025 79 T CA 1.384 63.422 62.100 -0.103 0.000 1.149 79 T CB -0.148 68.664 68.868 -0.093 0.000 0.866 79 T HN 0.637 nan 8.240 nan 0.000 0.437 80 E N 0.379 120.464 120.200 -0.191 0.000 2.028 80 E HA 0.138 4.488 4.350 -0.000 0.000 0.190 80 E C 0.642 177.138 176.600 -0.173 0.000 0.984 80 E CA 0.924 57.208 56.400 -0.194 0.000 0.800 80 E CB -0.188 29.346 29.700 -0.278 0.000 0.758 80 E HN 0.658 nan 8.360 nan 0.000 0.448 81 G N 0.951 109.609 108.800 -0.237 0.000 3.238 81 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.684 81 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.684 81 G C -0.714 174.138 174.900 -0.080 0.000 1.156 81 G CA -0.297 44.730 45.100 -0.121 0.000 1.048 81 G HN 0.097 nan 8.290 nan 0.000 0.462 82 F N 1.425 121.371 119.950 -0.007 0.000 2.495 82 F HA 0.688 5.215 4.527 -0.000 0.000 0.365 82 F C 1.144 176.941 175.800 -0.005 0.000 1.090 82 F CA 0.419 58.414 58.000 -0.008 0.000 1.235 82 F CB 1.904 40.898 39.000 -0.010 0.000 1.119 82 F HN 0.485 nan 8.300 nan 0.000 0.562 83 T N 4.447 119.165 114.554 0.273 0.000 2.896 83 T HA 0.578 4.928 4.350 -0.000 0.000 0.297 83 T C -1.483 173.266 174.700 0.082 0.000 1.108 83 T CA -0.714 61.464 62.100 0.130 0.000 1.004 83 T CB 1.374 70.296 68.868 0.090 0.000 1.159 83 T HN 0.542 nan 8.240 nan 0.000 0.499 84 K N 2.866 123.292 120.400 0.044 0.000 2.578 84 K HA 0.301 4.621 4.320 -0.000 0.000 0.263 84 K C -1.793 174.830 176.600 0.038 0.000 0.973 84 K CA -0.570 55.724 56.287 0.012 0.000 0.909 84 K CB 1.260 33.732 32.500 -0.048 0.000 1.326 84 K HN 0.735 nan 8.250 nan 0.000 0.440 85 K N 2.317 122.746 120.400 0.048 0.000 2.281 85 K HA 0.756 5.076 4.320 -0.000 0.000 0.242 85 K C -0.522 176.141 176.600 0.105 0.000 0.971 85 K CA -0.824 55.503 56.287 0.068 0.000 0.834 85 K CB 0.912 33.441 32.500 0.049 0.000 1.181 85 K HN 0.268 nan 8.250 nan 0.000 0.435 86 L N -0.850 120.434 121.223 0.102 0.000 2.333 86 L HA 0.590 4.930 4.340 -0.000 0.000 0.263 86 L C -0.532 176.371 176.870 0.056 0.000 1.014 86 L CA -0.911 53.995 54.840 0.109 0.000 0.820 86 L CB 1.605 43.726 42.059 0.103 0.000 1.352 86 L HN 0.760 nan 8.230 nan 0.000 0.421 87 Q N 0.668 120.494 119.800 0.044 0.000 2.342 87 Q HA 0.677 5.017 4.340 -0.000 0.000 0.267 87 Q C -1.736 174.282 176.000 0.029 0.000 1.038 87 Q CA -0.803 55.020 55.803 0.033 0.000 0.832 87 Q CB 1.934 30.692 28.738 0.034 0.000 1.323 87 Q HN 0.605 nan 8.270 nan 0.000 0.448 88 L N 4.410 125.658 121.223 0.041 0.000 2.297 88 L HA 0.296 4.636 4.340 -0.000 0.000 0.277 88 L C -0.655 176.287 176.870 0.120 0.000 1.040 88 L CA -0.401 54.490 54.840 0.084 0.000 0.867 88 L CB 1.106 43.208 42.059 0.072 0.000 1.244 88 L HN 0.442 nan 8.230 nan 0.000 0.433 89 V N 0.535 120.509 119.914 0.100 0.000 2.465 89 V HA 1.048 5.168 4.120 -0.000 0.000 0.279 89 V C 0.512 176.552 176.094 -0.090 0.000 1.045 89 V CA -0.171 62.139 62.300 0.017 0.000 0.938 89 V CB 0.766 32.586 31.823 -0.005 0.000 0.986 89 V HN 0.837 nan 8.190 nan 0.000 0.467 90 G N 2.132 110.753 108.800 -0.298 0.000 2.312 90 G HA2 0.306 4.266 3.960 -0.000 0.000 0.347 90 G HA3 0.306 4.266 3.960 -0.000 0.000 0.347 90 G C -1.114 173.359 174.900 -0.711 0.000 1.564 90 G CA -0.224 44.410 45.100 -0.778 0.000 0.981 90 G HN 1.547 nan 8.290 nan 0.000 0.678 91 V N 1.621 121.197 119.914 -0.564 0.000 2.715 91 V HA 0.553 4.673 4.120 -0.000 0.000 0.299 91 V C 1.733 177.730 176.094 -0.160 0.000 1.054 91 V CA 2.118 64.256 62.300 -0.271 0.000 1.077 91 V CB 1.098 32.823 31.823 -0.164 0.000 0.972 91 V HN 2.945 nan 8.190 nan 0.000 0.484 92 G N 4.512 113.315 108.800 0.005 0.000 2.189 92 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 92 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 92 G C -0.138 174.929 174.900 0.278 0.000 0.975 92 G CA 0.533 45.705 45.100 0.119 0.000 0.644 92 G HN 0.805 nan 8.290 nan 0.000 0.537 93 Y N 1.884 122.154 120.300 -0.050 0.000 2.504 93 Y HA 0.604 5.154 4.550 -0.000 0.000 0.351 93 Y C 1.141 177.013 175.900 -0.047 0.000 0.988 93 Y CA -1.190 56.874 58.100 -0.061 0.000 1.239 93 Y CB 0.398 38.819 38.460 -0.065 0.000 1.128 93 Y HN 0.104 nan 8.280 nan 0.000 0.525 94 R N 1.700 122.244 120.500 0.073 0.000 2.810 94 R HA 0.926 5.266 4.340 -0.000 0.000 0.245 94 R C -0.740 175.558 176.300 -0.003 0.000 1.168 94 R CA -1.254 54.864 56.100 0.030 0.000 1.096 94 R CB 1.522 31.831 30.300 0.015 0.000 1.259 94 R HN 0.567 nan 8.270 nan 0.000 0.518 95 A N -0.316 122.502 122.820 -0.005 0.000 2.520 95 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 95 A C -1.578 175.999 177.584 -0.012 0.000 1.051 95 A CA -0.163 51.864 52.037 -0.016 0.000 0.690 95 A CB 1.964 20.959 19.000 -0.009 0.000 1.281 95 A HN 0.779 nan 8.150 nan 0.000 0.402 96 A N 0.573 123.383 122.820 -0.017 0.000 2.599 96 A HA 0.712 5.032 4.320 -0.000 0.000 0.294 96 A C -1.480 176.096 177.584 -0.014 0.000 1.055 96 A CA -0.332 51.698 52.037 -0.012 0.000 0.683 96 A CB 0.899 19.893 19.000 -0.010 0.000 1.278 96 A HN 1.791 nan 8.150 nan 0.000 0.412 97 V N 0.647 120.556 119.914 -0.009 0.000 2.962 97 V HA 0.715 4.835 4.120 -0.000 0.000 0.313 97 V C -0.081 176.009 176.094 -0.007 0.000 1.099 97 V CA -0.684 61.610 62.300 -0.009 0.000 0.971 97 V CB 2.312 34.132 31.823 -0.006 0.000 1.028 97 V HN 0.938 nan 8.190 nan 0.000 0.430 98 K N 1.156 121.551 120.400 -0.009 0.000 3.207 98 K HA 0.512 4.832 4.320 -0.000 0.000 0.166 98 K C 0.780 177.375 176.600 -0.008 0.000 1.079 98 K CA 0.626 56.909 56.287 -0.007 0.000 0.818 98 K CB 0.322 32.819 32.500 -0.006 0.000 0.967 98 K HN 1.164 nan 8.250 nan 0.000 0.594 99 G N 1.676 110.472 108.800 -0.008 0.000 3.444 99 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.222 99 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.222 99 G C 0.566 175.459 174.900 -0.013 0.000 1.358 99 G CA 0.777 45.872 45.100 -0.008 0.000 0.880 99 G HN 0.564 nan 8.290 nan 0.000 0.555 100 N N -0.438 118.251 118.700 -0.019 0.000 3.419 100 N HA 0.283 5.023 4.740 -0.000 0.000 0.224 100 N C 0.582 176.069 175.510 -0.038 0.000 1.114 100 N CA 0.180 53.211 53.050 -0.032 0.000 1.144 100 N CB 0.442 38.907 38.487 -0.037 0.000 1.459 100 N HN 0.801 nan 8.380 nan 0.000 0.632 101 V N 2.404 122.297 119.914 -0.034 0.000 2.691 101 V HA -0.024 4.096 4.120 -0.000 0.000 0.262 101 V C 0.436 176.517 176.094 -0.021 0.000 0.954 101 V CA 0.494 62.777 62.300 -0.028 0.000 1.171 101 V CB -1.124 30.691 31.823 -0.013 0.000 0.957 101 V HN 0.328 nan 8.190 nan 0.000 0.466 102 I N 4.802 125.358 120.570 -0.024 0.000 2.268 102 I HA 0.153 4.323 4.170 -0.000 0.000 0.298 102 I C 1.055 177.151 176.117 -0.035 0.000 1.185 102 I CA -0.067 61.218 61.300 -0.024 0.000 1.548 102 I CB -0.384 37.604 38.000 -0.020 0.000 1.492 102 I HN 0.824 nan 8.210 nan 0.000 0.711 103 N N 6.950 125.636 118.700 -0.023 0.000 2.347 103 N HA -0.072 4.668 4.740 -0.000 0.000 0.278 103 N C -0.771 174.714 175.510 -0.042 0.000 1.367 103 N CA 0.307 53.345 53.050 -0.020 0.000 0.898 103 N CB 0.457 38.938 38.487 -0.009 0.000 1.203 103 N HN 0.513 nan 8.380 nan 0.000 0.491 104 L N 2.959 124.143 121.223 -0.064 0.000 2.290 104 L HA 0.175 4.515 4.340 -0.000 0.000 0.284 104 L C 0.147 176.971 176.870 -0.078 0.000 1.078 104 L CA -0.021 54.758 54.840 -0.102 0.000 0.815 104 L CB 1.153 43.099 42.059 -0.188 0.000 1.162 104 L HN 0.419 nan 8.230 nan 0.000 0.435 105 S N 5.887 121.527 115.700 -0.100 0.000 2.457 105 S HA 0.427 4.897 4.470 -0.000 0.000 0.216 105 S C 0.795 175.267 174.600 -0.214 0.000 1.392 105 S CA -0.547 57.596 58.200 -0.094 0.000 1.102 105 S CB 0.681 63.857 63.200 -0.039 0.000 1.114 105 S HN 0.433 nan 8.310 nan 0.000 0.484 106 L N 1.077 122.082 121.223 -0.364 0.000 2.543 106 L HA 0.558 4.897 4.340 -0.000 0.000 0.181 106 L C 1.859 178.320 176.870 -0.682 0.000 1.437 106 L CA -0.064 54.303 54.840 -0.788 0.000 3.059 106 L CB -0.262 41.247 42.059 -0.917 0.000 2.916 106 L HN 0.623 nan 8.230 nan 0.000 1.037 107 G N -1.627 106.736 108.800 -0.729 0.000 3.829 107 G HA2 0.257 4.217 3.960 -0.000 0.000 0.279 107 G HA3 0.257 4.217 3.960 -0.000 0.000 0.279 107 G C -0.163 174.652 174.900 -0.140 0.000 1.008 107 G CA -0.194 44.742 45.100 -0.274 0.000 0.840 107 G HN -0.021 nan 8.290 nan 0.000 0.474 108 F N 1.466 121.423 119.950 0.011 0.000 2.352 108 F HA 0.340 4.867 4.527 -0.000 0.000 0.304 108 F C 2.084 177.930 175.800 0.076 0.000 1.215 108 F CA -0.512 57.514 58.000 0.043 0.000 1.121 108 F CB 0.757 39.783 39.000 0.045 0.000 1.329 108 F HN 0.034 nan 8.300 nan 0.000 0.528 109 S N -1.121 114.784 115.700 0.340 0.000 2.406 109 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 109 S C 0.132 174.969 174.600 0.396 0.000 1.020 109 S CA 0.908 59.295 58.200 0.312 0.000 0.965 109 S CB -0.626 62.758 63.200 0.307 0.000 0.798 109 S HN 0.586 nan 8.310 nan 0.000 0.488 110 H N 2.162 121.312 119.070 0.132 0.000 2.589 110 H HA 0.627 5.183 4.556 -0.000 0.000 0.351 110 H C -2.498 172.915 175.328 0.140 0.000 1.074 110 H CA -1.979 54.130 56.048 0.102 0.000 1.203 110 H CB 1.316 31.117 29.762 0.065 0.000 1.558 110 H HN 0.250 nan 8.280 nan 0.000 0.522 111 P HA 0.244 nan 4.420 nan 0.000 0.274 111 P C -0.588 176.801 177.300 0.148 0.000 1.246 111 P CA -0.433 62.747 63.100 0.133 0.000 0.795 111 P CB 1.328 33.056 31.700 0.047 0.000 1.006 112 V N -2.997 116.994 119.914 0.128 0.000 3.167 112 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 112 V C -1.402 174.727 176.094 0.058 0.000 1.207 112 V CA -0.929 61.444 62.300 0.121 0.000 1.059 112 V CB 2.424 34.368 31.823 0.202 0.000 1.079 112 V HN 0.511 nan 8.190 nan 0.000 0.446 113 D N 0.801 121.240 120.400 0.064 0.000 2.473 113 D HA 0.274 4.914 4.640 -0.000 0.000 0.253 113 D C -1.108 175.230 176.300 0.064 0.000 1.233 113 D CA -0.121 53.898 54.000 0.032 0.000 0.908 113 D CB 1.384 42.197 40.800 0.022 0.000 1.170 113 D HN 0.867 nan 8.370 nan 0.000 0.558 114 H N 1.478 120.493 119.070 -0.093 0.000 2.878 114 H HA 0.106 4.662 4.556 -0.000 0.000 0.290 114 H C -0.292 175.023 175.328 -0.021 0.000 1.065 114 H CA 0.114 56.126 56.048 -0.061 0.000 1.477 114 H CB 0.750 30.393 29.762 -0.198 0.000 1.484 114 H HN 0.244 nan 8.280 nan 0.000 0.504 115 Q N 5.302 124.898 119.800 -0.340 0.000 2.314 115 Q HA 0.265 4.605 4.340 -0.000 0.000 0.257 115 Q C -0.994 174.719 176.000 -0.479 0.000 0.975 115 Q CA -1.162 54.462 55.803 -0.297 0.000 0.933 115 Q CB 0.260 28.916 28.738 -0.137 0.000 1.195 115 Q HN 0.591 nan 8.270 nan 0.000 0.426 116 L N 3.976 125.004 121.223 -0.325 0.000 2.326 116 L HA 0.624 4.964 4.340 -0.000 0.000 0.278 116 L C -2.166 174.639 176.870 -0.107 0.000 1.092 116 L CA -1.959 52.749 54.840 -0.220 0.000 0.810 116 L CB -0.621 41.376 42.059 -0.103 0.000 1.153 116 L HN 0.478 nan 8.230 nan 0.000 0.439 117 P HA 0.265 nan 4.420 nan 0.000 0.278 117 P C -0.624 176.666 177.300 -0.017 0.000 1.270 117 P CA -0.272 62.812 63.100 -0.028 0.000 0.800 117 P CB 0.266 31.964 31.700 -0.004 0.000 1.142 118 A N -0.339 122.477 122.820 -0.007 0.000 2.322 118 A HA 0.523 4.843 4.320 -0.000 0.000 0.269 118 A C 1.218 178.807 177.584 0.008 0.000 1.094 118 A CA 0.337 52.373 52.037 -0.001 0.000 0.807 118 A CB -0.583 18.417 19.000 -0.000 0.000 1.047 118 A HN 0.840 nan 8.150 nan 0.000 0.487 119 G N -0.478 108.328 108.800 0.011 0.000 2.194 119 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.236 119 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.236 119 G C -0.042 174.875 174.900 0.028 0.000 0.987 119 G CA 0.315 45.427 45.100 0.020 0.000 0.635 119 G HN 1.024 nan 8.290 nan 0.000 0.520 120 I N 1.443 122.026 120.570 0.023 0.000 2.586 120 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 120 I C 0.229 176.357 176.117 0.018 0.000 1.147 120 I CA -0.708 60.610 61.300 0.029 0.000 1.047 120 I CB 2.239 40.260 38.000 0.035 0.000 1.244 120 I HN 0.085 nan 8.210 nan 0.000 0.429 121 T N 3.085 117.652 114.554 0.021 0.000 2.864 121 T HA 0.932 5.282 4.350 -0.000 0.000 0.276 121 T C -0.354 174.358 174.700 0.019 0.000 1.006 121 T CA -0.896 61.212 62.100 0.013 0.000 0.970 121 T CB 2.020 70.894 68.868 0.011 0.000 1.420 121 T HN 0.730 nan 8.240 nan 0.000 0.601 122 A N 0.676 123.505 122.820 0.014 0.000 2.594 122 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 122 A C -1.814 175.778 177.584 0.012 0.000 1.061 122 A CA -0.953 51.095 52.037 0.018 0.000 0.689 122 A CB 1.412 20.424 19.000 0.019 0.000 1.280 122 A HN 0.681 nan 8.150 nan 0.000 0.406 123 E N 0.251 120.460 120.200 0.014 0.000 2.314 123 E HA 0.500 4.850 4.350 -0.000 0.000 0.272 123 E C -0.782 175.824 176.600 0.010 0.000 0.884 123 E CA -0.748 55.658 56.400 0.010 0.000 0.753 123 E CB 1.480 31.187 29.700 0.011 0.000 1.213 123 E HN 1.128 nan 8.360 nan 0.000 0.432 124 C N 0.754 120.058 119.300 0.006 0.000 2.170 124 C HA 0.420 4.880 4.460 -0.000 0.000 0.339 124 C C -0.927 174.067 174.990 0.006 0.000 1.056 124 C CA -1.804 57.217 59.018 0.006 0.000 1.535 124 C CB -0.098 27.643 27.740 0.001 0.000 1.785 124 C HN 0.571 nan 8.230 nan 0.000 0.440 125 P HA -0.026 nan 4.420 nan 0.000 0.234 125 P C 0.523 177.827 177.300 0.007 0.000 1.162 125 P CA 1.553 64.657 63.100 0.008 0.000 0.759 125 P CB 0.264 31.970 31.700 0.010 0.000 0.813 126 T N -1.595 112.963 114.554 0.007 0.000 2.774 126 T HA 0.101 4.451 4.350 -0.000 0.000 0.325 126 T C 0.239 174.943 174.700 0.007 0.000 1.753 126 T CA -0.507 61.597 62.100 0.007 0.000 1.024 126 T CB 0.655 69.527 68.868 0.008 0.000 1.628 126 T HN 0.039 nan 8.240 nan 0.000 0.497 127 Q N 0.858 120.663 119.800 0.007 0.000 2.561 127 Q HA 0.049 4.389 4.340 -0.000 0.000 0.217 127 Q C 0.748 176.758 176.000 0.016 0.000 0.980 127 Q CA 1.653 57.462 55.803 0.009 0.000 0.927 127 Q CB -0.365 28.379 28.738 0.010 0.000 0.980 127 Q HN 0.576 nan 8.270 nan 0.000 0.525 128 T N -0.604 113.960 114.554 0.016 0.000 2.978 128 T HA 0.125 4.475 4.350 -0.000 0.000 0.248 128 T C 0.006 174.719 174.700 0.021 0.000 1.018 128 T CA -0.082 62.032 62.100 0.024 0.000 1.026 128 T CB 0.486 69.366 68.868 0.020 0.000 1.032 128 T HN 0.269 nan 8.240 nan 0.000 0.485 129 E N 1.021 121.230 120.200 0.016 0.000 2.212 129 E HA 0.531 4.881 4.350 -0.000 0.000 0.270 129 E C -1.177 175.431 176.600 0.013 0.000 0.956 129 E CA -0.703 55.708 56.400 0.017 0.000 0.825 129 E CB 1.561 31.271 29.700 0.018 0.000 1.167 129 E HN 0.019 nan 8.360 nan 0.000 0.400 130 I N 2.601 123.181 120.570 0.018 0.000 2.563 130 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 130 I C -0.899 175.235 176.117 0.029 0.000 1.123 130 I CA -0.470 60.840 61.300 0.016 0.000 1.059 130 I CB 1.619 39.623 38.000 0.006 0.000 1.229 130 I HN 0.244 nan 8.210 nan 0.000 0.442 131 V N 8.323 128.254 119.914 0.028 0.000 2.275 131 V HA 0.441 4.561 4.120 -0.000 0.000 0.272 131 V C -0.360 175.756 176.094 0.036 0.000 1.028 131 V CA -0.516 61.805 62.300 0.034 0.000 0.810 131 V CB 1.207 33.048 31.823 0.030 0.000 1.043 131 V HN 0.511 nan 8.190 nan 0.000 0.453 132 L N 5.114 126.363 121.223 0.044 0.000 2.395 132 L HA 0.812 5.152 4.340 -0.000 0.000 0.269 132 L C -0.259 176.640 176.870 0.049 0.000 1.133 132 L CA -0.110 54.757 54.840 0.045 0.000 0.812 132 L CB 0.814 42.905 42.059 0.054 0.000 1.125 132 L HN 0.767 nan 8.230 nan 0.000 0.452 133 K N 0.618 121.048 120.400 0.051 0.000 2.569 133 K HA 0.868 5.188 4.320 -0.000 0.000 0.259 133 K C -0.771 175.870 176.600 0.069 0.000 0.932 133 K CA -0.560 55.768 56.287 0.068 0.000 0.833 133 K CB 1.576 34.114 32.500 0.063 0.000 1.340 133 K HN 0.974 nan 8.250 nan 0.000 0.429 134 G N 0.304 109.164 108.800 0.100 0.000 2.706 134 G HA2 0.630 4.590 3.960 -0.000 0.000 0.307 134 G HA3 0.630 4.590 3.960 -0.000 0.000 0.307 134 G C -0.403 174.577 174.900 0.134 0.000 1.307 134 G CA -0.343 44.811 45.100 0.090 0.000 0.790 134 G HN 0.634 nan 8.290 nan 0.000 0.503 135 A N -1.026 121.859 122.820 0.107 0.000 1.941 135 A HA 0.361 4.681 4.320 -0.000 0.000 0.214 135 A C 0.932 178.632 177.584 0.193 0.000 1.368 135 A CA 0.892 52.999 52.037 0.116 0.000 0.651 135 A CB -0.540 18.493 19.000 0.054 0.000 1.064 135 A HN 0.494 nan 8.150 nan 0.000 0.492 136 D N 0.436 120.910 120.400 0.123 0.000 2.451 136 D HA 0.005 4.645 4.640 -0.000 0.000 0.254 136 D C 0.842 177.204 176.300 0.103 0.000 1.204 136 D CA 0.274 54.340 54.000 0.109 0.000 0.896 136 D CB 0.979 41.814 40.800 0.058 0.000 1.136 136 D HN 0.378 nan 8.370 nan 0.000 0.499 137 K N 3.329 123.790 120.400 0.102 0.000 2.283 137 K HA -0.215 4.105 4.320 -0.000 0.000 0.202 137 K C 1.634 178.172 176.600 -0.104 0.000 1.048 137 K CA 0.930 57.148 56.287 -0.116 0.000 0.948 137 K CB 0.169 32.492 32.500 -0.295 0.000 0.742 137 K HN 0.232 nan 8.250 nan 0.000 0.458 138 Q N 0.877 120.656 119.800 -0.035 0.000 1.948 138 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 138 Q C 1.809 177.799 176.000 -0.017 0.000 0.992 138 Q CA 2.561 58.347 55.803 -0.028 0.000 0.849 138 Q CB -0.748 27.987 28.738 -0.005 0.000 0.918 138 Q HN 0.152 nan 8.270 nan 0.000 0.421 139 V N 1.287 121.203 119.914 0.004 0.000 2.660 139 V HA -0.244 3.876 4.120 -0.000 0.000 0.257 139 V C 2.376 178.480 176.094 0.016 0.000 1.088 139 V CA 1.315 63.626 62.300 0.018 0.000 1.106 139 V CB -0.750 31.088 31.823 0.025 0.000 0.686 139 V HN 0.366 nan 8.190 nan 0.000 0.481 140 I N 1.220 121.784 120.570 -0.010 0.000 2.090 140 I HA -0.155 4.015 4.170 -0.000 0.000 0.236 140 I C 2.701 178.797 176.117 -0.035 0.000 1.064 140 I CA 2.167 63.450 61.300 -0.029 0.000 1.324 140 I CB -1.790 36.151 38.000 -0.099 0.000 1.044 140 I HN 0.381 nan 8.210 nan 0.000 0.399 141 G N 0.318 109.072 108.800 -0.077 0.000 2.476 141 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 141 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 141 G C 1.522 176.429 174.900 0.012 0.000 1.164 141 G CA 0.461 45.522 45.100 -0.065 0.000 0.768 141 G HN 0.433 nan 8.290 nan 0.000 0.560 142 Q N -0.241 119.573 119.800 0.024 0.000 2.002 142 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 142 Q C 2.774 178.831 176.000 0.095 0.000 0.988 142 Q CA 1.547 57.385 55.803 0.057 0.000 0.843 142 Q CB -1.008 27.760 28.738 0.050 0.000 0.908 142 Q HN 0.358 nan 8.270 nan 0.000 0.420 143 V N 1.130 121.109 119.914 0.109 0.000 2.688 143 V HA -0.248 3.872 4.120 -0.000 0.000 0.256 143 V C 2.052 178.231 176.094 0.142 0.000 1.084 143 V CA 1.779 64.177 62.300 0.163 0.000 1.103 143 V CB -0.624 31.291 31.823 0.154 0.000 0.688 143 V HN 0.398 nan 8.190 nan 0.000 0.480 144 A N -0.336 122.566 122.820 0.138 0.000 1.872 144 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 144 A C 2.385 180.141 177.584 0.286 0.000 1.187 144 A CA 1.875 54.044 52.037 0.220 0.000 0.614 144 A CB -0.837 18.279 19.000 0.193 0.000 0.826 144 A HN 0.759 nan 8.150 nan 0.000 0.442 145 A N -0.649 122.321 122.820 0.249 0.000 1.898 145 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 145 A C 1.904 179.517 177.584 0.049 0.000 1.183 145 A CA 1.559 53.689 52.037 0.155 0.000 0.622 145 A CB -0.581 18.525 19.000 0.178 0.000 0.824 145 A HN 0.475 nan 8.150 nan 0.000 0.444 146 D N 0.152 120.590 120.400 0.064 0.000 2.203 146 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 146 D C 1.818 178.148 176.300 0.049 0.000 0.997 146 D CA 1.301 55.319 54.000 0.031 0.000 0.863 146 D CB -0.059 40.774 40.800 0.055 0.000 0.928 146 D HN 0.458 nan 8.370 nan 0.000 0.458 147 L N 0.318 121.546 121.223 0.007 0.000 1.993 147 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 147 L C 2.831 179.717 176.870 0.027 0.000 1.074 147 L CA 1.316 56.127 54.840 -0.048 0.000 0.746 147 L CB -0.440 41.589 42.059 -0.049 0.000 0.896 147 L HN 0.028 nan 8.230 nan 0.000 0.435 148 R N 0.764 121.227 120.500 -0.062 0.000 2.200 148 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 148 R C 1.991 178.259 176.300 -0.053 0.000 1.127 148 R CA 1.190 57.213 56.100 -0.129 0.000 0.989 148 R CB -0.725 29.355 30.300 -0.368 0.000 0.869 148 R HN 0.286 nan 8.270 nan 0.000 0.459 149 A N 0.837 123.658 122.820 0.001 0.000 2.019 149 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 149 A C 1.329 178.923 177.584 0.016 0.000 1.164 149 A CA 0.816 52.846 52.037 -0.013 0.000 0.644 149 A CB -0.685 18.288 19.000 -0.044 0.000 0.805 149 A HN 0.465 nan 8.150 nan 0.000 0.449 150 Y N -1.001 119.262 120.300 -0.061 0.000 2.569 150 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 150 Y C 1.283 177.223 175.900 0.066 0.000 1.144 150 Y CA 1.558 59.678 58.100 0.033 0.000 1.321 150 Y CB -0.021 38.451 38.460 0.019 0.000 0.982 150 Y HN 0.383 nan 8.280 nan 0.000 0.558 151 R N 0.046 120.600 120.500 0.089 0.000 3.090 151 R HA 0.188 4.528 4.340 -0.000 0.000 0.264 151 R C -1.364 174.926 176.300 -0.017 0.000 1.380 151 R CA -0.490 55.616 56.100 0.010 0.000 0.952 151 R CB 0.283 30.500 30.300 -0.137 0.000 1.428 151 R HN 0.008 nan 8.270 nan 0.000 0.371 152 R N 3.227 123.719 120.500 -0.013 0.000 2.543 152 R HA 0.240 4.580 4.340 -0.000 0.000 0.277 152 R C -2.240 174.048 176.300 -0.020 0.000 1.074 152 R CA -1.368 54.710 56.100 -0.038 0.000 1.076 152 R CB 0.294 30.571 30.300 -0.039 0.000 0.993 152 R HN 0.294 nan 8.270 nan 0.000 0.459 153 P HA -0.034 nan 4.420 nan 0.000 0.264 153 P C -1.129 176.153 177.300 -0.030 0.000 1.193 153 P CA 0.062 63.154 63.100 -0.015 0.000 0.763 153 P CB 0.623 32.308 31.700 -0.025 0.000 0.810 154 E N 4.982 125.170 120.200 -0.020 0.000 2.174 154 E HA 0.278 4.628 4.350 -0.000 0.000 0.282 154 E C -2.224 174.304 176.600 -0.119 0.000 0.992 154 E CA -2.499 53.862 56.400 -0.064 0.000 0.803 154 E CB -0.038 29.664 29.700 0.004 0.000 1.090 154 E HN 0.181 nan 8.360 nan 0.000 0.396 155 P HA -0.260 nan 4.420 nan 0.000 0.219 155 P C 0.307 177.497 177.300 -0.184 0.000 1.158 155 P CA 1.520 64.462 63.100 -0.264 0.000 0.895 155 P CB -0.132 31.320 31.700 -0.414 0.000 0.792 156 Y N -1.288 119.012 120.300 -0.000 0.000 2.556 156 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 156 Y C 1.976 177.871 175.900 -0.009 0.000 1.149 156 Y CA 0.821 58.919 58.100 -0.004 0.000 1.329 156 Y CB -0.448 38.011 38.460 -0.002 0.000 0.975 156 Y HN -0.004 nan 8.280 nan 0.000 0.561 157 K N -3.305 117.150 120.400 0.091 0.000 3.019 157 K HA 0.292 4.612 4.320 -0.000 0.000 0.192 157 K C 1.503 178.107 176.600 0.006 0.000 1.680 157 K CA 0.980 57.293 56.287 0.043 0.000 1.375 157 K CB 0.699 33.221 32.500 0.035 0.000 1.968 157 K HN 0.134 nan 8.250 nan 0.000 0.624 158 G N 2.037 110.836 108.800 -0.000 0.000 2.211 158 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.201 158 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.201 158 G C -0.008 174.894 174.900 0.003 0.000 0.997 158 G CA 0.167 45.262 45.100 -0.008 0.000 0.652 158 G HN 0.130 nan 8.290 nan 0.000 0.500 159 K N 0.543 120.945 120.400 0.002 0.000 2.508 159 K HA 0.400 4.720 4.320 -0.000 0.000 0.273 159 K C 0.917 177.602 176.600 0.141 0.000 0.964 159 K CA 1.605 57.904 56.287 0.020 0.000 0.948 159 K CB 0.084 32.570 32.500 -0.023 0.000 0.917 159 K HN 1.736 nan 8.250 nan 0.000 0.512 160 G N -0.270 108.744 108.800 0.357 0.000 2.907 160 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 160 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 160 G C -0.669 174.284 174.900 0.089 0.000 1.115 160 G CA -0.583 44.649 45.100 0.219 0.000 0.760 160 G HN 0.591 nan 8.290 nan 0.000 0.620 161 V N 2.960 122.876 119.914 0.004 0.000 2.625 161 V HA 0.480 4.600 4.120 -0.000 0.000 0.305 161 V C 0.966 177.010 176.094 -0.083 0.000 1.055 161 V CA 1.522 63.800 62.300 -0.035 0.000 1.209 161 V CB -0.058 31.716 31.823 -0.081 0.000 0.877 161 V HN 1.428 nan 8.190 nan 0.000 0.489 162 R N 4.778 125.234 120.500 -0.073 0.000 2.837 162 R HA 0.543 4.883 4.340 -0.000 0.000 0.271 162 R C -1.378 174.879 176.300 -0.072 0.000 0.993 162 R CA -0.995 55.034 56.100 -0.119 0.000 0.931 162 R CB 0.830 31.108 30.300 -0.036 0.000 1.206 162 R HN 0.514 nan 8.270 nan 0.000 0.474 163 Y N 0.619 120.922 120.300 0.005 0.000 2.480 163 Y HA 0.165 4.715 4.550 -0.000 0.000 0.338 163 Y C 1.283 177.185 175.900 0.003 0.000 1.220 163 Y CA 0.175 58.275 58.100 0.001 0.000 1.430 163 Y CB 0.821 39.278 38.460 -0.004 0.000 1.311 163 Y HN 0.882 nan 8.280 nan 0.000 0.575 164 A N 1.631 124.558 122.820 0.177 0.000 2.305 164 A HA 0.033 4.353 4.320 -0.000 0.000 0.236 164 A C 0.932 178.562 177.584 0.076 0.000 1.392 164 A CA 1.221 53.315 52.037 0.095 0.000 1.205 164 A CB -0.948 18.093 19.000 0.069 0.000 0.881 164 A HN 0.882 nan 8.150 nan 0.000 0.558 165 D N -1.429 119.030 120.400 0.098 0.000 2.153 165 D HA -0.001 4.639 4.640 -0.000 0.000 0.388 165 D C -0.020 176.321 176.300 0.068 0.000 1.014 165 D CA -0.257 53.781 54.000 0.062 0.000 0.906 165 D CB -0.141 40.678 40.800 0.032 0.000 1.552 165 D HN 0.393 nan 8.370 nan 0.000 0.522 166 E N 1.078 121.345 120.200 0.110 0.000 2.820 166 E HA -0.050 4.300 4.350 -0.000 0.000 0.251 166 E C 1.258 177.887 176.600 0.047 0.000 0.944 166 E CA -0.077 56.378 56.400 0.092 0.000 0.955 166 E CB 1.538 31.294 29.700 0.093 0.000 0.904 166 E HN 0.083 nan 8.360 nan 0.000 0.513 167 V N 4.315 124.250 119.914 0.035 0.000 2.261 167 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 167 V C 1.347 177.448 176.094 0.012 0.000 1.047 167 V CA 1.214 63.526 62.300 0.019 0.000 1.015 167 V CB -0.329 31.502 31.823 0.014 0.000 0.642 167 V HN 0.588 nan 8.190 nan 0.000 0.446 168 V N 1.608 121.527 119.914 0.008 0.000 2.678 168 V HA -0.139 3.981 4.120 -0.000 0.000 0.304 168 V C 1.390 177.481 176.094 -0.004 0.000 1.086 168 V CA 1.030 63.327 62.300 -0.004 0.000 1.246 168 V CB 0.450 32.264 31.823 -0.014 0.000 0.861 168 V HN 0.505 nan 8.190 nan 0.000 0.491 169 R N 3.838 124.334 120.500 -0.007 0.000 2.086 169 R HA 0.297 4.637 4.340 -0.000 0.000 0.194 169 R C 0.857 177.151 176.300 -0.010 0.000 1.312 169 R CA 0.709 56.806 56.100 -0.005 0.000 1.145 169 R CB -0.235 30.064 30.300 -0.002 0.000 1.050 169 R HN 0.787 nan 8.270 nan 0.000 0.479 170 T N -0.698 113.850 114.554 -0.010 0.000 2.598 170 T HA 0.488 4.838 4.350 -0.000 0.000 0.254 170 T C -0.533 174.151 174.700 -0.026 0.000 0.889 170 T CA -0.851 61.244 62.100 -0.008 0.000 1.091 170 T CB 1.326 70.202 68.868 0.013 0.000 1.437 170 T HN 0.038 nan 8.240 nan 0.000 0.542 171 K N 0.082 120.474 120.400 -0.013 0.000 1.950 171 K HA 0.837 5.157 4.320 -0.000 0.000 0.259 171 K C -0.886 175.721 176.600 0.012 0.000 1.013 171 K CA -0.762 55.506 56.287 -0.031 0.000 1.147 171 K CB -0.473 31.981 32.500 -0.077 0.000 2.115 171 K HN 0.552 nan 8.250 nan 0.000 0.877 172 E N -0.176 120.041 120.200 0.029 0.000 2.207 172 E HA 0.622 4.972 4.350 -0.000 0.000 0.270 172 E C -1.005 175.642 176.600 0.079 0.000 0.927 172 E CA -0.601 55.824 56.400 0.041 0.000 0.799 172 E CB 1.666 31.385 29.700 0.031 0.000 1.172 172 E HN 0.739 nan 8.360 nan 0.000 0.404 173 A N 2.600 125.457 122.820 0.061 0.000 2.632 173 A HA -0.053 4.267 4.320 -0.000 0.000 0.231 173 A C -0.578 177.058 177.584 0.088 0.000 1.027 173 A CA 0.474 52.549 52.037 0.063 0.000 0.759 173 A CB -0.120 18.902 19.000 0.036 0.000 0.939 173 A HN 0.425 nan 8.150 nan 0.000 0.505 174 K N 2.240 122.681 120.400 0.070 0.000 2.211 174 K HA 0.446 4.766 4.320 -0.000 0.000 0.275 174 K C 0.373 176.967 176.600 -0.009 0.000 1.024 174 K CA -0.393 55.916 56.287 0.036 0.000 0.887 174 K CB 1.834 34.266 32.500 -0.113 0.000 1.084 174 K HN 0.721 nan 8.250 nan 0.000 0.463 175 K N 2.125 122.527 120.400 0.003 0.000 4.085 175 K HA 0.337 4.657 4.320 -0.000 0.000 0.195 175 K C -0.394 176.190 176.600 -0.026 0.000 1.134 175 K CA -0.284 55.999 56.287 -0.007 0.000 1.809 175 K CB 0.493 32.998 32.500 0.009 0.000 2.561 175 K HN 0.432 nan 8.250 nan 0.000 0.604 176 K N 0.000 120.392 120.400 -0.014 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 -0.020 0.000 0.838 176 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543