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 3ncr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIVRA EKFPEVKAAL EERGFYGMTV TDVKGRGQQG GMQIQFRGRT DATA SEQUENCE MEVTLLPKVK LEIVVKDDAV EEVIGLIVNS AFTGSPGDGK IFIIPVEDVV DATA SEQUENCE RIRTGERGDD SLEHHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 K N 1.539 121.945 120.400 0.010 0.000 2.435 2 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 2 K C -1.314 175.294 176.600 0.013 0.000 0.954 2 K CA -0.633 55.660 56.287 0.011 0.000 0.820 2 K CB 3.094 35.597 32.500 0.005 0.000 1.292 2 K HN 0.819 nan 8.250 nan 0.000 0.436 3 K N 2.750 123.162 120.400 0.020 0.000 2.211 3 K HA 0.378 4.698 4.320 -0.000 0.000 0.275 3 K C -0.651 175.965 176.600 0.026 0.000 1.024 3 K CA -0.385 55.917 56.287 0.024 0.000 0.887 3 K CB 0.519 33.038 32.500 0.033 0.000 1.084 3 K HN 0.528 nan 8.250 nan 0.000 0.463 4 I N 3.977 124.553 120.570 0.010 0.000 2.330 4 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 4 I C -0.239 175.885 176.117 0.011 0.000 1.001 4 I CA -0.435 60.864 61.300 -0.002 0.000 1.193 4 I CB 1.505 39.475 38.000 -0.051 0.000 1.345 4 I HN 0.671 nan 8.210 nan 0.000 0.461 5 E N 6.530 126.752 120.200 0.036 0.000 2.145 5 E HA 0.667 5.017 4.350 -0.000 0.000 0.262 5 E C -1.299 175.263 176.600 -0.062 0.000 0.883 5 E CA -0.661 55.769 56.400 0.049 0.000 0.748 5 E CB 1.437 31.246 29.700 0.181 0.000 1.140 5 E HN 0.713 nan 8.360 nan 0.000 0.417 6 A N 5.532 128.309 122.820 -0.072 0.000 2.342 6 A HA 0.565 4.885 4.320 -0.000 0.000 0.323 6 A C -0.849 176.677 177.584 -0.097 0.000 1.125 6 A CA -0.773 51.184 52.037 -0.134 0.000 0.785 6 A CB 0.803 19.761 19.000 -0.070 0.000 1.221 6 A HN 0.588 nan 8.150 nan 0.000 0.463 7 I N 3.965 124.447 120.570 -0.146 0.000 2.354 7 I HA 0.435 4.605 4.170 -0.000 0.000 0.286 7 I C 0.136 176.222 176.117 -0.051 0.000 1.007 7 I CA -0.424 60.830 61.300 -0.075 0.000 1.167 7 I CB 0.519 38.481 38.000 -0.062 0.000 1.320 7 I HN 0.516 nan 8.210 nan 0.000 0.458 8 V N 4.301 124.211 119.914 -0.008 0.000 3.126 8 V HA 0.656 4.776 4.120 -0.000 0.000 0.314 8 V C 0.176 176.286 176.094 0.026 0.000 1.138 8 V CA -1.306 61.006 62.300 0.021 0.000 1.034 8 V CB 1.998 33.868 31.823 0.080 0.000 1.075 8 V HN 0.643 nan 8.190 nan 0.000 0.442 9 R N 1.201 121.717 120.500 0.026 0.000 2.590 9 R HA 0.473 4.813 4.340 -0.000 0.000 0.274 9 R C 1.485 177.820 176.300 0.059 0.000 1.061 9 R CA 0.348 56.460 56.100 0.021 0.000 1.081 9 R CB 1.077 31.380 30.300 0.004 0.000 0.984 9 R HN 1.014 nan 8.270 nan 0.000 0.448 10 A N 3.256 126.101 122.820 0.043 0.000 1.940 10 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 10 A C 1.664 179.304 177.584 0.094 0.000 1.176 10 A CA 1.576 53.654 52.037 0.068 0.000 0.631 10 A CB -0.261 18.754 19.000 0.026 0.000 0.814 10 A HN 0.806 nan 8.150 nan 0.000 0.446 11 E N 0.018 120.250 120.200 0.053 0.000 2.209 11 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 11 E C 1.711 178.338 176.600 0.046 0.000 0.993 11 E CA 1.273 57.698 56.400 0.041 0.000 0.819 11 E CB 0.011 29.720 29.700 0.014 0.000 0.745 11 E HN 0.410 nan 8.360 nan 0.000 0.477 12 K N -0.715 119.720 120.400 0.058 0.000 2.352 12 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 12 K C 1.589 178.218 176.600 0.049 0.000 1.038 12 K CA -0.013 56.299 56.287 0.041 0.000 1.023 12 K CB -0.145 32.374 32.500 0.031 0.000 0.840 12 K HN 0.143 nan 8.250 nan 0.000 0.519 13 F N 3.463 123.411 119.950 -0.003 0.000 2.120 13 F HA -0.118 4.409 4.527 0.000 0.000 0.300 13 F C -1.091 174.714 175.800 0.009 0.000 1.095 13 F CA 1.036 59.036 58.000 0.000 0.000 1.249 13 F CB -0.875 38.124 39.000 -0.001 0.000 0.995 13 F HN 0.012 nan 8.300 nan 0.000 0.480 14 P HA -0.156 nan 4.420 nan 0.000 0.218 14 P C 1.275 178.421 177.300 -0.256 0.000 1.149 14 P CA 1.852 64.798 63.100 -0.258 0.000 0.817 14 P CB -0.098 31.570 31.700 -0.053 0.000 0.785 15 E N -0.665 119.435 120.200 -0.167 0.000 2.106 15 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 15 E C 1.927 178.436 176.600 -0.152 0.000 0.984 15 E CA 0.989 57.319 56.400 -0.115 0.000 0.806 15 E CB -0.495 29.172 29.700 -0.054 0.000 0.750 15 E HN 0.060 nan 8.360 nan 0.000 0.458 16 V N 1.718 121.500 119.914 -0.221 0.000 2.307 16 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 16 V C 2.407 178.340 176.094 -0.270 0.000 1.045 16 V CA 1.905 64.083 62.300 -0.204 0.000 1.024 16 V CB -0.445 31.287 31.823 -0.152 0.000 0.651 16 V HN 0.202 nan 8.190 nan 0.000 0.449 17 K N 0.476 120.556 120.400 -0.534 0.000 2.032 17 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 17 K C 2.182 178.698 176.600 -0.139 0.000 1.048 17 K CA 1.711 57.774 56.287 -0.373 0.000 0.927 17 K CB -0.379 31.781 32.500 -0.567 0.000 0.712 17 K HN 0.408 nan 8.250 nan 0.000 0.441 18 A N 0.955 123.694 122.820 -0.136 0.000 1.902 18 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 18 A C 2.330 179.908 177.584 -0.010 0.000 1.181 18 A CA 1.868 53.877 52.037 -0.047 0.000 0.623 18 A CB -0.818 18.152 19.000 -0.051 0.000 0.818 18 A HN 0.510 nan 8.150 nan 0.000 0.443 19 A N -0.329 122.471 122.820 -0.032 0.000 1.902 19 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 19 A C 2.174 179.781 177.584 0.037 0.000 1.181 19 A CA 1.450 53.485 52.037 -0.003 0.000 0.623 19 A CB -0.555 18.430 19.000 -0.024 0.000 0.818 19 A HN 0.471 nan 8.150 nan 0.000 0.443 20 L N -0.834 120.409 121.223 0.033 0.000 2.027 20 L HA -0.195 4.144 4.340 -0.000 0.000 0.206 20 L C 2.598 179.584 176.870 0.193 0.000 1.074 20 L CA 1.697 56.608 54.840 0.119 0.000 0.745 20 L CB -0.613 41.492 42.059 0.077 0.000 0.898 20 L HN 0.448 nan 8.230 nan 0.000 0.433 21 E N 0.037 120.334 120.200 0.163 0.000 2.110 21 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 21 E C 2.017 178.725 176.600 0.182 0.000 0.988 21 E CA 1.064 57.613 56.400 0.249 0.000 0.804 21 E CB -0.037 29.813 29.700 0.251 0.000 0.745 21 E HN 0.505 nan 8.360 nan 0.000 0.458 22 E N 0.224 120.493 120.200 0.115 0.000 2.265 22 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 22 E C 1.325 177.953 176.600 0.046 0.000 0.996 22 E CA 0.546 56.992 56.400 0.078 0.000 0.832 22 E CB 0.190 29.923 29.700 0.054 0.000 0.756 22 E HN 0.036 nan 8.360 nan 0.000 0.491 23 R N -0.553 119.979 120.500 0.054 0.000 2.507 23 R HA 0.149 4.489 4.340 -0.000 0.000 0.298 23 R C 0.874 177.048 176.300 -0.210 0.000 0.999 23 R CA 0.515 56.620 56.100 0.009 0.000 1.082 23 R CB 0.764 31.168 30.300 0.173 0.000 1.246 23 R HN 0.257 nan 8.270 nan 0.000 0.553 24 G N 1.062 109.667 108.800 -0.324 0.000 2.143 24 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.249 24 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.249 24 G C -0.130 174.229 174.900 -0.901 0.000 0.981 24 G CA -0.306 44.311 45.100 -0.805 0.000 0.665 24 G HN 0.291 nan 8.290 nan 0.000 0.528 25 F N 0.997 120.781 119.950 -0.275 0.000 2.405 25 F HA 0.540 5.067 4.527 -0.000 0.000 0.358 25 F C 1.405 177.188 175.800 -0.028 0.000 1.151 25 F CA -0.375 57.541 58.000 -0.140 0.000 1.161 25 F CB 0.333 39.266 39.000 -0.112 0.000 1.245 25 F HN 0.168 nan 8.300 nan 0.000 0.545 26 Y N 1.165 121.570 120.300 0.175 0.000 2.559 26 Y HA 0.222 4.772 4.550 -0.000 0.000 0.279 26 Y C 1.804 177.772 175.900 0.114 0.000 1.117 26 Y CA -0.516 57.651 58.100 0.112 0.000 1.263 26 Y CB 0.331 38.826 38.460 0.058 0.000 1.230 26 Y HN 0.533 nan 8.280 nan 0.000 0.528 27 G N 2.340 111.303 108.800 0.271 0.000 2.355 27 G HA2 0.499 4.459 3.960 -0.000 0.000 0.276 27 G HA3 0.499 4.459 3.960 -0.000 0.000 0.276 27 G C -0.525 174.473 174.900 0.164 0.000 1.198 27 G CA -0.270 44.941 45.100 0.187 0.000 0.876 27 G HN 0.180 nan 8.290 nan 0.000 0.478 28 M N 0.455 120.138 119.600 0.139 0.000 2.562 28 M HA 0.573 5.053 4.480 -0.000 0.000 0.281 28 M C -1.341 175.019 176.300 0.099 0.000 1.195 28 M CA -0.810 54.566 55.300 0.126 0.000 0.888 28 M CB 2.092 34.791 32.600 0.166 0.000 1.731 28 M HN 0.206 nan 8.290 nan 0.000 0.493 29 T N 1.845 116.443 114.554 0.074 0.000 2.848 29 T HA 0.713 5.063 4.350 -0.000 0.000 0.285 29 T C -1.043 173.664 174.700 0.012 0.000 0.995 29 T CA -0.560 61.565 62.100 0.042 0.000 0.970 29 T CB 2.055 70.942 68.868 0.032 0.000 0.976 29 T HN 0.534 nan 8.240 nan 0.000 0.441 30 V N 3.246 123.144 119.914 -0.028 0.000 2.656 30 V HA 0.688 4.808 4.120 -0.000 0.000 0.307 30 V C -0.171 175.851 176.094 -0.120 0.000 1.051 30 V CA -0.672 61.555 62.300 -0.122 0.000 0.893 30 V CB 2.301 33.982 31.823 -0.236 0.000 0.999 30 V HN 0.993 nan 8.190 nan 0.000 0.426 31 T N 2.443 116.919 114.554 -0.129 0.000 2.861 31 T HA 0.377 4.727 4.350 -0.000 0.000 0.287 31 T C -1.009 173.624 174.700 -0.112 0.000 1.003 31 T CA -0.620 61.424 62.100 -0.093 0.000 0.977 31 T CB 1.554 70.392 68.868 -0.050 0.000 0.996 31 T HN 0.587 nan 8.240 nan 0.000 0.448 32 D N 2.638 122.984 120.400 -0.091 0.000 2.312 32 D HA 0.427 5.067 4.640 -0.000 0.000 0.252 32 D C 0.365 176.634 176.300 -0.052 0.000 1.150 32 D CA 0.025 53.976 54.000 -0.081 0.000 0.870 32 D CB 1.409 42.170 40.800 -0.065 0.000 1.153 32 D HN 0.414 nan 8.370 nan 0.000 0.457 33 V N -0.453 119.434 119.914 -0.045 0.000 3.156 33 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 33 V C -0.591 175.491 176.094 -0.021 0.000 1.208 33 V CA -0.929 61.355 62.300 -0.026 0.000 1.063 33 V CB 2.374 34.189 31.823 -0.014 0.000 1.098 33 V HN 0.282 nan 8.190 nan 0.000 0.452 34 K N -0.272 120.121 120.400 -0.011 0.000 2.395 34 K HA 0.868 5.188 4.320 -0.000 0.000 0.247 34 K C -0.483 176.117 176.600 -0.000 0.000 0.973 34 K CA -0.267 56.014 56.287 -0.009 0.000 0.828 34 K CB 2.376 34.869 32.500 -0.011 0.000 1.272 34 K HN 1.330 nan 8.250 nan 0.000 0.439 35 G N 0.826 109.627 108.800 0.000 0.000 2.677 35 G HA2 0.608 4.568 3.960 -0.000 0.000 0.291 35 G HA3 0.608 4.568 3.960 -0.000 0.000 0.291 35 G C -1.641 173.262 174.900 0.005 0.000 1.435 35 G CA -0.890 44.215 45.100 0.010 0.000 0.826 35 G HN 0.638 nan 8.290 nan 0.000 0.491 36 R N -0.987 119.519 120.500 0.011 0.000 2.888 36 R HA 0.903 5.243 4.340 -0.000 0.000 0.264 36 R C 0.094 176.403 176.300 0.016 0.000 1.045 36 R CA -0.561 55.543 56.100 0.007 0.000 0.962 36 R CB 1.578 31.880 30.300 0.003 0.000 1.210 36 R HN 0.993 nan 8.270 nan 0.000 0.479 37 G N -0.200 108.607 108.800 0.012 0.000 3.262 37 G HA2 0.164 4.124 3.960 -0.000 0.000 0.229 37 G HA3 0.164 4.124 3.960 -0.000 0.000 0.229 37 G C -0.303 174.605 174.900 0.013 0.000 1.280 37 G CA -0.554 44.557 45.100 0.018 0.000 0.951 37 G HN 0.525 nan 8.290 nan 0.000 0.589 38 Q N -0.664 119.144 119.800 0.013 0.000 2.167 38 Q HA 0.026 4.366 4.340 -0.000 0.000 0.202 38 Q C 1.580 177.583 176.000 0.006 0.000 0.970 38 Q CA 0.654 56.464 55.803 0.011 0.000 0.855 38 Q CB -0.121 28.624 28.738 0.012 0.000 0.911 38 Q HN 0.552 nan 8.270 nan 0.000 0.438 39 Q N -1.142 118.660 119.800 0.003 0.000 2.269 39 Q HA 0.124 4.464 4.340 -0.000 0.000 0.300 39 Q C 0.375 176.375 176.000 0.000 0.000 1.070 39 Q CA 0.994 56.797 55.803 -0.000 0.000 0.957 39 Q CB -0.069 28.666 28.738 -0.005 0.000 1.131 39 Q HN 0.487 nan 8.270 nan 0.000 0.377 40 G N 2.405 111.206 108.800 0.002 0.000 2.232 40 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.226 40 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.226 40 G C 0.678 175.581 174.900 0.005 0.000 0.996 40 G CA 0.012 45.114 45.100 0.003 0.000 0.626 40 G HN 1.574 nan 8.290 nan 0.000 0.509 41 G N 0.239 109.042 108.800 0.005 0.000 2.634 41 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.309 41 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.309 41 G C 1.246 176.149 174.900 0.006 0.000 1.265 41 G CA 1.430 46.534 45.100 0.006 0.000 0.998 41 G HN 0.953 nan 8.290 nan 0.000 0.551 42 M N 1.516 121.120 119.600 0.007 0.000 2.349 42 M HA 0.096 4.576 4.480 -0.000 0.000 0.266 42 M C 1.178 177.483 176.300 0.008 0.000 1.076 42 M CA 1.960 57.264 55.300 0.007 0.000 1.126 42 M CB -0.379 32.225 32.600 0.007 0.000 1.392 42 M HN 0.750 nan 8.290 nan 0.000 0.440 43 Q N -0.971 118.835 119.800 0.010 0.000 2.633 43 Q HA 0.470 4.810 4.340 -0.000 0.000 0.289 43 Q C -1.292 174.718 176.000 0.017 0.000 0.940 43 Q CA -0.763 55.048 55.803 0.013 0.000 0.785 43 Q CB 2.224 30.971 28.738 0.016 0.000 1.467 43 Q HN -0.001 nan 8.270 nan 0.000 0.401 44 I N 0.304 120.888 120.570 0.024 0.000 3.294 44 I HA 0.323 4.493 4.170 -0.000 0.000 0.311 44 I C -1.015 175.135 176.117 0.054 0.000 1.111 44 I CA -1.051 60.268 61.300 0.032 0.000 0.976 44 I CB 2.463 40.475 38.000 0.021 0.000 1.260 44 I HN 0.738 nan 8.210 nan 0.000 0.474 45 Q N 2.042 121.888 119.800 0.076 0.000 2.401 45 Q HA 0.347 4.686 4.340 -0.000 0.000 0.260 45 Q C -1.202 174.911 176.000 0.189 0.000 1.034 45 Q CA -0.217 55.644 55.803 0.096 0.000 0.737 45 Q CB 1.781 30.557 28.738 0.064 0.000 1.227 45 Q HN 0.319 nan 8.270 nan 0.000 0.488 46 F N 3.886 123.835 119.950 -0.001 0.000 2.310 46 F HA 0.356 4.883 4.527 -0.000 0.000 0.365 46 F C -0.176 175.624 175.800 -0.001 0.000 1.080 46 F CA -1.068 56.931 58.000 -0.001 0.000 1.187 46 F CB 0.338 39.337 39.000 -0.001 0.000 1.465 46 F HN 0.466 nan 8.300 nan 0.000 0.496 47 R N 3.505 123.851 120.500 -0.257 0.000 2.800 47 R HA -0.226 4.114 4.340 -0.000 0.000 0.246 47 R C 1.037 177.191 176.300 -0.244 0.000 0.855 47 R CA 1.036 56.948 56.100 -0.313 0.000 0.631 47 R CB -1.779 28.241 30.300 -0.467 0.000 1.386 47 R HN 1.154 nan 8.270 nan 0.000 0.519 48 G N -0.062 108.667 108.800 -0.119 0.000 2.792 48 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.201 48 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.201 48 G C -0.073 174.806 174.900 -0.036 0.000 1.322 48 G CA -0.039 45.014 45.100 -0.078 0.000 0.910 48 G HN 0.406 nan 8.290 nan 0.000 0.535 49 R N 0.945 121.433 120.500 -0.020 0.000 2.674 49 R HA 0.666 5.006 4.340 -0.000 0.000 0.266 49 R C -0.255 176.078 176.300 0.054 0.000 1.016 49 R CA -0.026 56.087 56.100 0.022 0.000 1.062 49 R CB 0.485 30.806 30.300 0.035 0.000 1.142 49 R HN 0.302 nan 8.270 nan 0.000 0.517 50 T N 1.802 116.383 114.554 0.046 0.000 2.884 50 T HA 0.480 4.829 4.350 -0.000 0.000 0.298 50 T C 0.069 174.807 174.700 0.063 0.000 0.998 50 T CA -0.371 61.758 62.100 0.049 0.000 1.124 50 T CB 0.168 69.054 68.868 0.030 0.000 0.931 50 T HN 0.499 nan 8.240 nan 0.000 0.531 51 M N 3.164 122.801 119.600 0.062 0.000 2.501 51 M HA 0.556 5.036 4.480 -0.000 0.000 0.293 51 M C -0.242 176.071 176.300 0.022 0.000 1.192 51 M CA -1.194 54.133 55.300 0.045 0.000 0.886 51 M CB 2.027 34.657 32.600 0.050 0.000 1.710 51 M HN 0.650 nan 8.290 nan 0.000 0.457 52 E N 1.126 121.332 120.200 0.009 0.000 2.422 52 E HA 0.366 4.715 4.350 -0.000 0.000 0.260 52 E C -1.014 175.583 176.600 -0.006 0.000 1.108 52 E CA -0.802 55.600 56.400 0.002 0.000 0.943 52 E CB 0.783 30.482 29.700 -0.001 0.000 0.961 52 E HN 0.506 nan 8.360 nan 0.000 0.443 53 V N 2.767 122.678 119.914 -0.005 0.000 2.572 53 V HA 0.039 4.159 4.120 -0.000 0.000 0.291 53 V C 0.255 176.340 176.094 -0.015 0.000 1.039 53 V CA -0.188 62.106 62.300 -0.009 0.000 1.055 53 V CB 0.950 32.771 31.823 -0.004 0.000 0.969 53 V HN 0.738 nan 8.190 nan 0.000 0.482 54 T N 6.721 121.261 114.554 -0.023 0.000 2.884 54 T HA 0.414 4.764 4.350 -0.000 0.000 0.298 54 T C 0.014 174.702 174.700 -0.020 0.000 0.998 54 T CA -0.356 61.727 62.100 -0.028 0.000 1.124 54 T CB 0.414 69.257 68.868 -0.041 0.000 0.931 54 T HN 0.365 nan 8.240 nan 0.000 0.531 55 L N 3.907 125.119 121.223 -0.018 0.000 2.361 55 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 55 L C 0.022 176.881 176.870 -0.018 0.000 1.113 55 L CA -0.347 54.485 54.840 -0.013 0.000 0.849 55 L CB 0.125 42.177 42.059 -0.010 0.000 1.155 55 L HN 0.395 nan 8.230 nan 0.000 0.452 56 L N 5.179 126.392 121.223 -0.017 0.000 2.334 56 L HA 0.557 4.897 4.340 -0.000 0.000 0.270 56 L C -2.132 174.727 176.870 -0.018 0.000 1.018 56 L CA -2.165 52.663 54.840 -0.020 0.000 0.811 56 L CB 1.704 43.750 42.059 -0.021 0.000 1.271 56 L HN 0.340 nan 8.230 nan 0.000 0.443 57 P HA 0.179 nan 4.420 nan 0.000 0.268 57 P C -1.139 176.149 177.300 -0.021 0.000 1.205 57 P CA -0.112 62.975 63.100 -0.021 0.000 0.771 57 P CB 0.666 32.352 31.700 -0.022 0.000 0.858 58 K N 0.962 121.346 120.400 -0.025 0.000 2.469 58 K HA 0.578 4.898 4.320 -0.000 0.000 0.268 58 K C -1.164 175.406 176.600 -0.051 0.000 1.027 58 K CA -0.982 55.290 56.287 -0.026 0.000 0.893 58 K CB 1.678 34.167 32.500 -0.018 0.000 1.460 58 K HN 0.051 nan 8.250 nan 0.000 0.449 59 V N 1.528 121.404 119.914 -0.063 0.000 2.417 59 V HA 0.316 4.436 4.120 -0.000 0.000 0.291 59 V C -0.083 175.943 176.094 -0.114 0.000 1.024 59 V CA -0.851 61.362 62.300 -0.146 0.000 0.861 59 V CB 1.598 33.264 31.823 -0.262 0.000 0.985 59 V HN 0.563 nan 8.190 nan 0.000 0.436 60 K N 4.709 125.037 120.400 -0.119 0.000 2.234 60 K HA 0.557 4.877 4.320 -0.000 0.000 0.277 60 K C -1.181 175.366 176.600 -0.087 0.000 1.038 60 K CA -0.602 55.644 56.287 -0.068 0.000 0.888 60 K CB 1.238 33.719 32.500 -0.031 0.000 1.091 60 K HN 0.530 nan 8.250 nan 0.000 0.467 61 L N 3.798 125.005 121.223 -0.026 0.000 2.307 61 L HA 0.390 4.730 4.340 -0.000 0.000 0.284 61 L C -1.200 175.688 176.870 0.029 0.000 1.023 61 L CA 0.125 54.982 54.840 0.028 0.000 0.810 61 L CB 1.524 43.664 42.059 0.135 0.000 1.231 61 L HN 0.672 nan 8.230 nan 0.000 0.423 62 E N 5.870 126.091 120.200 0.034 0.000 2.176 62 E HA 0.510 4.860 4.350 -0.000 0.000 0.267 62 E C -1.237 175.389 176.600 0.043 0.000 0.893 62 E CA -0.404 56.017 56.400 0.035 0.000 0.761 62 E CB 2.659 32.380 29.700 0.034 0.000 1.133 62 E HN 0.638 nan 8.360 nan 0.000 0.409 63 I N 3.096 123.684 120.570 0.030 0.000 2.500 63 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 63 I C -1.514 174.615 176.117 0.019 0.000 1.063 63 I CA -0.903 60.415 61.300 0.031 0.000 1.062 63 I CB 1.186 39.193 38.000 0.012 0.000 1.223 63 I HN 0.254 nan 8.210 nan 0.000 0.435 64 V N 7.956 127.895 119.914 0.040 0.000 2.394 64 V HA 0.563 4.683 4.120 -0.000 0.000 0.282 64 V C -0.058 176.066 176.094 0.049 0.000 1.031 64 V CA -0.361 61.961 62.300 0.035 0.000 0.881 64 V CB 1.413 33.259 31.823 0.039 0.000 0.982 64 V HN 0.563 nan 8.190 nan 0.000 0.451 65 V N 2.235 122.169 119.914 0.032 0.000 3.130 65 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 65 V C -0.329 175.782 176.094 0.029 0.000 1.158 65 V CA -1.394 60.938 62.300 0.053 0.000 1.029 65 V CB 1.949 33.793 31.823 0.035 0.000 1.057 65 V HN 0.705 nan 8.190 nan 0.000 0.436 66 K N 0.961 121.376 120.400 0.026 0.000 2.380 66 K HA 0.129 4.449 4.320 -0.000 0.000 0.267 66 K C 0.483 177.084 176.600 0.002 0.000 0.990 66 K CA 0.100 56.378 56.287 -0.015 0.000 0.946 66 K CB 0.374 32.806 32.500 -0.113 0.000 0.937 66 K HN 0.774 nan 8.250 nan 0.000 0.491 67 D N 1.819 122.220 120.400 0.002 0.000 2.158 67 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 67 D C 1.235 177.545 176.300 0.017 0.000 0.995 67 D CA 1.554 55.559 54.000 0.009 0.000 0.846 67 D CB -0.212 40.595 40.800 0.011 0.000 0.941 67 D HN 0.643 nan 8.370 nan 0.000 0.456 68 D N -0.086 120.335 120.400 0.034 0.000 2.378 68 D HA -0.004 4.636 4.640 -0.000 0.000 0.227 68 D C 1.175 177.547 176.300 0.119 0.000 1.012 68 D CA 0.639 54.670 54.000 0.053 0.000 0.905 68 D CB -0.161 40.706 40.800 0.112 0.000 0.895 68 D HN 0.176 nan 8.370 nan 0.000 0.532 69 A N -0.222 122.670 122.820 0.121 0.000 2.431 69 A HA 0.328 4.648 4.320 -0.000 0.000 0.239 69 A C 1.993 179.569 177.584 -0.013 0.000 1.230 69 A CA -0.073 52.050 52.037 0.144 0.000 0.928 69 A CB 0.158 19.263 19.000 0.175 0.000 1.006 69 A HN 0.115 nan 8.150 nan 0.000 0.520 70 V N 0.454 120.354 119.914 -0.023 0.000 2.295 70 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 70 V C 2.475 178.523 176.094 -0.077 0.000 1.049 70 V CA 2.177 64.438 62.300 -0.065 0.000 1.024 70 V CB -0.505 31.297 31.823 -0.035 0.000 0.648 70 V HN 0.501 nan 8.190 nan 0.000 0.447 71 E N -0.101 120.073 120.200 -0.044 0.000 2.110 71 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 71 E C 2.193 178.760 176.600 -0.055 0.000 0.988 71 E CA 1.326 57.699 56.400 -0.044 0.000 0.804 71 E CB -0.179 29.505 29.700 -0.026 0.000 0.745 71 E HN 0.761 nan 8.360 nan 0.000 0.458 72 E N 0.659 120.835 120.200 -0.040 0.000 2.077 72 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 72 E C 2.105 178.603 176.600 -0.171 0.000 0.989 72 E CA 1.146 57.520 56.400 -0.044 0.000 0.800 72 E CB 0.219 29.958 29.700 0.064 0.000 0.746 72 E HN 0.001 nan 8.360 nan 0.000 0.452 73 V N 1.178 120.906 119.914 -0.311 0.000 2.379 73 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 73 V C 2.359 178.309 176.094 -0.239 0.000 1.044 73 V CA 1.429 63.468 62.300 -0.435 0.000 1.036 73 V CB -0.370 31.101 31.823 -0.588 0.000 0.664 73 V HN 0.329 nan 8.190 nan 0.000 0.453 74 I N 0.902 121.373 120.570 -0.165 0.000 2.118 74 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 74 I C 2.633 178.695 176.117 -0.092 0.000 1.070 74 I CA 1.988 63.223 61.300 -0.109 0.000 1.327 74 I CB -1.029 36.924 38.000 -0.079 0.000 1.034 74 I HN 0.418 nan 8.210 nan 0.000 0.405 75 G N 0.935 109.685 108.800 -0.083 0.000 2.440 75 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 75 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 75 G C 1.705 176.566 174.900 -0.065 0.000 1.154 75 G CA 0.666 45.727 45.100 -0.064 0.000 0.767 75 G HN 0.290 nan 8.290 nan 0.000 0.552 76 L N -0.063 121.110 121.223 -0.083 0.000 2.046 76 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 76 L C 2.857 179.690 176.870 -0.063 0.000 1.077 76 L CA 0.749 55.547 54.840 -0.070 0.000 0.747 76 L CB -0.319 41.684 42.059 -0.093 0.000 0.896 76 L HN 0.222 nan 8.230 nan 0.000 0.432 77 I N -1.217 119.307 120.570 -0.078 0.000 2.233 77 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 77 I C 2.437 178.540 176.117 -0.023 0.000 1.093 77 I CA 0.814 62.082 61.300 -0.053 0.000 1.380 77 I CB -0.238 37.724 38.000 -0.064 0.000 1.067 77 I HN -0.027 nan 8.210 nan 0.000 0.413 78 V N 1.321 121.218 119.914 -0.029 0.000 2.332 78 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 78 V C 2.040 178.148 176.094 0.025 0.000 1.055 78 V CA 1.902 64.202 62.300 0.001 0.000 1.038 78 V CB -0.790 31.021 31.823 -0.021 0.000 0.651 78 V HN 0.474 nan 8.190 nan 0.000 0.450 79 N N 0.323 119.016 118.700 -0.012 0.000 2.409 79 N HA -0.072 4.668 4.740 -0.000 0.000 0.179 79 N C 2.004 177.532 175.510 0.030 0.000 1.032 79 N CA 1.489 54.529 53.050 -0.018 0.000 0.898 79 N CB 0.050 38.508 38.487 -0.048 0.000 0.971 79 N HN 0.671 nan 8.380 nan 0.000 0.441 80 S N -0.447 115.267 115.700 0.024 0.000 2.470 80 S HA 0.242 4.712 4.470 -0.000 0.000 0.222 80 S C 1.863 176.491 174.600 0.046 0.000 1.024 80 S CA 0.270 58.484 58.200 0.023 0.000 0.931 80 S CB 0.249 63.439 63.200 -0.018 0.000 0.791 80 S HN 0.221 nan 8.310 nan 0.000 0.513 81 A N 0.843 123.701 122.820 0.063 0.000 2.147 81 A HA 0.429 4.749 4.320 -0.000 0.000 0.211 81 A C 0.507 178.145 177.584 0.091 0.000 1.160 81 A CA -0.430 51.644 52.037 0.061 0.000 0.781 81 A CB -0.569 18.457 19.000 0.043 0.000 0.842 81 A HN 0.557 nan 8.150 nan 0.000 0.475 82 F N 1.737 121.675 119.950 -0.021 0.000 2.563 82 F HA 0.284 4.811 4.527 -0.000 0.000 0.363 82 F C 1.442 177.235 175.800 -0.012 0.000 1.123 82 F CA 1.279 59.269 58.000 -0.018 0.000 1.307 82 F CB 1.073 40.062 39.000 -0.019 0.000 1.115 82 F HN 0.062 nan 8.300 nan 0.000 0.592 83 T N 0.692 114.729 114.554 -0.862 0.000 2.966 83 T HA 0.378 4.728 4.350 -0.000 0.000 0.254 83 T C 1.204 175.196 174.700 -1.180 0.000 0.961 83 T CA 0.439 62.059 62.100 -0.799 0.000 0.915 83 T CB 0.147 68.810 68.868 -0.342 0.000 1.186 83 T HN 1.475 nan 8.240 nan 0.000 0.505 84 G N 0.908 108.835 108.800 -1.454 0.000 2.218 84 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 84 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 84 G C 0.129 174.864 174.900 -0.275 0.000 0.994 84 G CA 0.063 44.743 45.100 -0.700 0.000 0.637 84 G HN 0.779 nan 8.290 nan 0.000 0.505 85 S N 1.841 117.388 115.700 -0.255 0.000 2.608 85 S HA 0.668 5.138 4.470 -0.000 0.000 0.291 85 S C -2.365 172.176 174.600 -0.099 0.000 1.146 85 S CA -0.980 57.141 58.200 -0.133 0.000 1.043 85 S CB 1.948 65.076 63.200 -0.119 0.000 1.037 85 S HN 0.191 nan 8.310 nan 0.000 0.520 86 P HA 0.228 nan 4.420 nan 0.000 0.264 86 P C 0.766 178.040 177.300 -0.043 0.000 1.183 86 P CA 0.877 63.954 63.100 -0.038 0.000 0.763 86 P CB 0.166 31.852 31.700 -0.023 0.000 0.807 87 G N 2.429 111.208 108.800 -0.035 0.000 2.184 87 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.206 87 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.206 87 G C 0.838 175.713 174.900 -0.042 0.000 0.995 87 G CA 0.029 45.109 45.100 -0.033 0.000 0.651 87 G HN 0.445 nan 8.290 nan 0.000 0.511 88 D N 0.718 121.085 120.400 -0.054 0.000 2.264 88 D HA 0.387 5.027 4.640 -0.000 0.000 0.208 88 D C 1.734 178.013 176.300 -0.035 0.000 0.966 88 D CA 2.545 56.510 54.000 -0.057 0.000 0.864 88 D CB 0.026 40.783 40.800 -0.071 0.000 0.933 88 D HN 1.673 nan 8.370 nan 0.000 0.499 89 G N -0.608 108.171 108.800 -0.036 0.000 2.434 89 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.671 89 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.671 89 G C -0.975 173.871 174.900 -0.090 0.000 1.280 89 G CA -0.812 44.254 45.100 -0.057 0.000 0.975 89 G HN 0.098 nan 8.290 nan 0.000 0.510 90 K N -0.950 119.340 120.400 -0.184 0.000 2.512 90 K HA 0.695 5.015 4.320 -0.000 0.000 0.263 90 K C -0.808 175.485 176.600 -0.511 0.000 0.966 90 K CA -0.891 55.216 56.287 -0.300 0.000 0.851 90 K CB 2.454 34.758 32.500 -0.327 0.000 1.395 90 K HN 0.483 nan 8.250 nan 0.000 0.440 91 I N 2.175 122.464 120.570 -0.468 0.000 2.433 91 I HA 0.409 4.578 4.170 -0.000 0.000 0.292 91 I C -0.934 174.925 176.117 -0.430 0.000 1.001 91 I CA -0.744 60.294 61.300 -0.438 0.000 1.119 91 I CB 1.038 38.923 38.000 -0.191 0.000 1.289 91 I HN 0.370 nan 8.210 nan 0.000 0.438 92 F N 5.753 125.700 119.950 -0.006 0.000 2.469 92 F HA 0.531 5.058 4.527 0.000 0.000 0.332 92 F C -0.065 175.728 175.800 -0.011 0.000 1.103 92 F CA -1.100 56.895 58.000 -0.008 0.000 0.979 92 F CB 1.726 40.722 39.000 -0.006 0.000 1.137 92 F HN 0.109 nan 8.300 nan 0.000 0.463 93 I N 4.916 125.586 120.570 0.167 0.000 2.330 93 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 93 I C -0.277 175.885 176.117 0.075 0.000 1.001 93 I CA -0.747 60.602 61.300 0.081 0.000 1.193 93 I CB 1.007 39.033 38.000 0.043 0.000 1.345 93 I HN 0.518 nan 8.210 nan 0.000 0.461 94 I N 8.186 128.792 120.570 0.060 0.000 2.433 94 I HA 0.365 4.534 4.170 -0.000 0.000 0.292 94 I C -2.166 173.967 176.117 0.025 0.000 1.001 94 I CA -1.961 59.363 61.300 0.040 0.000 1.119 94 I CB 2.565 40.591 38.000 0.044 0.000 1.289 94 I HN 0.295 nan 8.210 nan 0.000 0.438 95 P HA 0.095 nan 4.420 nan 0.000 0.268 95 P C -0.837 176.471 177.300 0.013 0.000 1.205 95 P CA -0.057 63.051 63.100 0.013 0.000 0.771 95 P CB 1.035 32.741 31.700 0.009 0.000 0.858 96 V N 3.824 123.746 119.914 0.014 0.000 2.444 96 V HA 0.152 4.272 4.120 -0.000 0.000 0.294 96 V C 1.267 177.369 176.094 0.013 0.000 1.022 96 V CA -0.173 62.135 62.300 0.014 0.000 0.850 96 V CB 1.409 33.242 31.823 0.017 0.000 0.992 96 V HN 0.527 nan 8.190 nan 0.000 0.426 97 E N 2.006 122.213 120.200 0.011 0.000 2.250 97 E HA 0.065 4.415 4.350 -0.000 0.000 0.192 97 E C -0.073 176.534 176.600 0.012 0.000 0.986 97 E CA 0.547 56.953 56.400 0.011 0.000 0.849 97 E CB 0.452 30.157 29.700 0.009 0.000 0.797 97 E HN 0.707 nan 8.360 nan 0.000 0.482 98 D N -1.229 119.179 120.400 0.013 0.000 2.653 98 D HA 0.266 4.906 4.640 -0.000 0.000 0.258 98 D C -1.749 174.561 176.300 0.017 0.000 1.252 98 D CA -0.531 53.478 54.000 0.015 0.000 0.777 98 D CB 2.299 43.107 40.800 0.013 0.000 1.339 98 D HN -0.251 nan 8.370 nan 0.000 0.422 99 V N 1.062 120.987 119.914 0.018 0.000 2.760 99 V HA 0.597 4.717 4.120 -0.000 0.000 0.309 99 V C -0.476 175.630 176.094 0.020 0.000 1.077 99 V CA -0.759 61.554 62.300 0.021 0.000 0.910 99 V CB 1.988 33.826 31.823 0.025 0.000 1.008 99 V HN 0.433 nan 8.190 nan 0.000 0.424 100 V N 4.311 124.237 119.914 0.020 0.000 2.495 100 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 100 V C 0.009 176.116 176.094 0.021 0.000 1.031 100 V CA -0.890 61.421 62.300 0.019 0.000 0.871 100 V CB 1.964 33.797 31.823 0.016 0.000 0.988 100 V HN 0.803 nan 8.190 nan 0.000 0.432 101 R N 3.416 123.929 120.500 0.021 0.000 2.234 101 R HA 0.445 4.785 4.340 -0.000 0.000 0.324 101 R C 0.859 177.170 176.300 0.019 0.000 1.054 101 R CA -0.344 55.770 56.100 0.022 0.000 0.912 101 R CB 1.022 31.336 30.300 0.023 0.000 1.030 101 R HN 0.672 nan 8.270 nan 0.000 0.455 102 I N 2.117 122.698 120.570 0.018 0.000 2.315 102 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 102 I C 2.627 178.752 176.117 0.014 0.000 1.117 102 I CA 1.264 62.573 61.300 0.015 0.000 1.404 102 I CB -0.175 37.834 38.000 0.015 0.000 1.071 102 I HN 0.597 nan 8.210 nan 0.000 0.419 103 R N 0.654 121.163 120.500 0.015 0.000 2.115 103 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 103 R C 2.052 178.359 176.300 0.012 0.000 1.111 103 R CA 2.039 58.147 56.100 0.013 0.000 0.976 103 R CB -0.017 30.291 30.300 0.014 0.000 0.870 103 R HN 0.473 nan 8.270 nan 0.000 0.445 104 T N -5.462 109.100 114.554 0.013 0.000 2.959 104 T HA 0.256 4.606 4.350 -0.000 0.000 0.254 104 T C 1.269 175.976 174.700 0.012 0.000 1.003 104 T CA 0.399 62.506 62.100 0.012 0.000 0.950 104 T CB 0.968 69.844 68.868 0.013 0.000 1.090 104 T HN 0.323 nan 8.240 nan 0.000 0.503 105 G N 1.797 110.605 108.800 0.013 0.000 2.184 105 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.264 105 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.264 105 G C -0.178 174.730 174.900 0.014 0.000 0.975 105 G CA 0.237 45.345 45.100 0.012 0.000 0.642 105 G HN 0.694 nan 8.290 nan 0.000 0.536 106 E N 0.346 120.555 120.200 0.015 0.000 2.442 106 E HA 0.429 4.778 4.350 -0.000 0.000 0.262 106 E C 0.982 177.593 176.600 0.018 0.000 1.004 106 E CA 0.424 56.834 56.400 0.017 0.000 0.928 106 E CB 0.388 30.099 29.700 0.018 0.000 0.937 106 E HN 0.614 nan 8.360 nan 0.000 0.446 107 R N 0.981 121.492 120.500 0.018 0.000 2.987 107 R HA 0.609 4.949 4.340 -0.000 0.000 0.248 107 R C 0.563 176.875 176.300 0.020 0.000 1.264 107 R CA -0.515 55.596 56.100 0.019 0.000 1.026 107 R CB 0.932 31.242 30.300 0.016 0.000 1.286 107 R HN 0.684 nan 8.270 nan 0.000 0.483 108 G N 1.058 109.870 108.800 0.020 0.000 2.622 108 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.307 108 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.307 108 G C 0.266 175.181 174.900 0.025 0.000 1.226 108 G CA 0.855 45.968 45.100 0.021 0.000 0.997 108 G HN 0.670 nan 8.290 nan 0.000 0.551 109 D N 1.108 121.525 120.400 0.029 0.000 2.221 109 D HA 0.006 4.646 4.640 -0.000 0.000 0.204 109 D C 1.853 178.176 176.300 0.039 0.000 0.982 109 D CA 1.526 55.549 54.000 0.038 0.000 0.857 109 D CB -0.202 40.627 40.800 0.048 0.000 0.934 109 D HN 0.459 nan 8.370 nan 0.000 0.475 110 D N -0.774 119.645 120.400 0.031 0.000 2.339 110 D HA -0.007 4.633 4.640 -0.000 0.000 0.217 110 D C 1.681 177.997 176.300 0.027 0.000 1.050 110 D CA 0.245 54.262 54.000 0.029 0.000 0.856 110 D CB 0.169 40.984 40.800 0.024 0.000 0.922 110 D HN 0.186 nan 8.370 nan 0.000 0.518 111 S N -0.471 115.245 115.700 0.026 0.000 2.527 111 S HA 0.105 4.575 4.470 -0.000 0.000 0.222 111 S C 0.781 175.400 174.600 0.032 0.000 0.985 111 S CA -0.049 58.167 58.200 0.027 0.000 0.921 111 S CB 0.296 63.511 63.200 0.026 0.000 0.772 111 S HN 0.069 nan 8.310 nan 0.000 0.529 112 L N 1.095 122.336 121.223 0.031 0.000 2.434 112 L HA 0.480 4.820 4.340 -0.000 0.000 0.260 112 L C -0.388 176.498 176.870 0.027 0.000 0.983 112 L CA -0.817 54.046 54.840 0.038 0.000 0.820 112 L CB 1.940 44.022 42.059 0.038 0.000 1.361 112 L HN -0.005 nan 8.230 nan 0.000 0.410 113 E N 0.875 121.092 120.200 0.028 0.000 2.452 113 E HA -0.036 4.314 4.350 -0.000 0.000 0.261 113 E C -0.817 175.775 176.600 -0.014 0.000 0.987 113 E CA 0.322 56.710 56.400 -0.021 0.000 0.926 113 E CB 0.589 30.232 29.700 -0.095 0.000 0.934 113 E HN 0.401 nan 8.360 nan 0.000 0.452 114 H N 2.411 121.451 119.070 -0.050 0.000 2.668 114 H HA 0.078 4.634 4.556 -0.000 0.000 0.303 114 H C 1.048 176.269 175.328 -0.178 0.000 1.074 114 H CA -0.211 55.827 56.048 -0.018 0.000 1.406 114 H CB 0.446 30.212 29.762 0.007 0.000 1.442 114 H HN 0.511 nan 8.280 nan 0.000 0.482 115 H N 3.926 123.057 119.070 0.102 0.000 2.535 115 H HA 0.030 4.586 4.556 -0.000 0.000 0.273 115 H C 0.206 175.394 175.328 -0.233 0.000 0.983 115 H CA 0.551 56.501 56.048 -0.164 0.000 1.238 115 H CB 0.657 30.187 29.762 -0.388 0.000 1.412 115 H HN 0.643 nan 8.280 nan 0.000 0.562 116 H N 0.000 119.324 119.070 0.424 0.000 2.539 116 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 116 H CA 0.000 56.093 56.048 0.075 0.000 1.023 116 H CB 0.000 29.861 29.762 0.164 0.000 1.292 116 H HN 0.000 nan 8.280 nan 0.000 0.496