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 2j9c_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QGGIVERYRG DATA SEQUENCE REYIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLEH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.904 174.900 0.006 0.000 0.946 -1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 0 S N 1.780 117.483 115.700 0.005 0.000 2.730 0 S HA 0.886 5.356 4.470 -0.000 0.000 0.284 0 S C 0.282 174.885 174.600 0.005 0.000 1.153 0 S CA -0.760 57.442 58.200 0.005 0.000 0.995 0 S CB 1.722 64.924 63.200 0.003 0.000 1.058 0 S HN 0.573 nan 8.310 nan 0.000 0.552 1 M N 1.165 120.767 119.600 0.004 0.000 2.598 1 M HA 0.599 5.079 4.480 -0.000 0.000 0.317 1 M C -0.687 175.614 176.300 0.001 0.000 1.179 1 M CA -0.688 54.614 55.300 0.004 0.000 0.936 1 M CB 2.086 34.689 32.600 0.006 0.000 1.713 1 M HN 0.546 nan 8.290 nan 0.000 0.460 2 K N 1.572 121.971 120.400 -0.002 0.000 2.469 2 K HA 0.467 4.787 4.320 -0.000 0.000 0.254 2 K C -1.470 175.127 176.600 -0.005 0.000 0.939 2 K CA -0.803 55.481 56.287 -0.004 0.000 0.812 2 K CB 2.573 35.067 32.500 -0.010 0.000 1.301 2 K HN 0.534 nan 8.250 nan 0.000 0.433 3 K N 1.607 122.008 120.400 0.002 0.000 2.234 3 K HA 0.312 4.632 4.320 -0.000 0.000 0.277 3 K C -0.812 175.791 176.600 0.006 0.000 1.038 3 K CA -0.536 55.754 56.287 0.005 0.000 0.888 3 K CB 1.015 33.524 32.500 0.015 0.000 1.091 3 K HN 0.259 nan 8.250 nan 0.000 0.467 4 V N 4.542 124.447 119.914 -0.014 0.000 2.364 4 V HA 0.170 4.289 4.120 -0.000 0.000 0.272 4 V C -0.203 175.886 176.094 -0.008 0.000 1.036 4 V CA -0.460 61.825 62.300 -0.024 0.000 0.880 4 V CB 0.949 32.731 31.823 -0.068 0.000 0.991 4 V HN 0.808 nan 8.190 nan 0.000 0.460 5 E N 3.996 124.210 120.200 0.022 0.000 2.102 5 E HA 0.660 5.010 4.350 -0.000 0.000 0.263 5 E C -0.452 176.130 176.600 -0.030 0.000 0.894 5 E CA -0.472 55.956 56.400 0.047 0.000 0.746 5 E CB 1.206 30.998 29.700 0.153 0.000 1.129 5 E HN 0.822 nan 8.360 nan 0.000 0.416 6 A N 5.625 128.406 122.820 -0.064 0.000 2.318 6 A HA 0.534 4.854 4.320 -0.000 0.000 0.324 6 A C -0.824 176.706 177.584 -0.089 0.000 1.170 6 A CA -0.742 51.218 52.037 -0.127 0.000 0.810 6 A CB 0.663 19.600 19.000 -0.105 0.000 1.198 6 A HN 0.573 nan 8.150 nan 0.000 0.484 7 I N 4.319 124.814 120.570 -0.125 0.000 2.330 7 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 7 I C 0.069 176.135 176.117 -0.086 0.000 1.001 7 I CA -0.211 61.046 61.300 -0.072 0.000 1.193 7 I CB 0.383 38.360 38.000 -0.038 0.000 1.345 7 I HN 0.731 nan 8.210 nan 0.000 0.461 8 I N 3.150 123.681 120.570 -0.065 0.000 3.264 8 I HA 0.628 4.798 4.170 -0.000 0.000 0.315 8 I C -0.212 175.873 176.117 -0.052 0.000 1.154 8 I CA -1.382 59.883 61.300 -0.059 0.000 0.962 8 I CB 1.892 39.864 38.000 -0.048 0.000 1.265 8 I HN 0.330 nan 8.210 nan 0.000 0.463 9 R N 1.962 122.441 120.500 -0.036 0.000 2.570 9 R HA 0.200 4.539 4.340 -0.000 0.000 0.277 9 R C -1.850 174.453 176.300 0.005 0.000 1.039 9 R CA -1.035 55.056 56.100 -0.016 0.000 1.065 9 R CB 0.122 30.437 30.300 0.024 0.000 0.964 9 R HN 0.465 nan 8.270 nan 0.000 0.428 10 P HA -0.225 nan 4.420 nan 0.000 0.218 10 P C 0.770 178.097 177.300 0.046 0.000 1.148 10 P CA 1.200 64.320 63.100 0.033 0.000 0.822 10 P CB 0.144 31.880 31.700 0.060 0.000 0.784 11 E N -0.395 119.845 120.200 0.066 0.000 2.511 11 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 11 E C 1.059 177.675 176.600 0.027 0.000 1.066 11 E CA 0.846 57.273 56.400 0.045 0.000 0.871 11 E CB -0.384 29.345 29.700 0.048 0.000 0.863 11 E HN 0.164 nan 8.360 nan 0.000 0.520 12 K N 0.521 120.934 120.400 0.021 0.000 2.367 12 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 12 K C 1.828 178.432 176.600 0.006 0.000 1.027 12 K CA -0.108 56.184 56.287 0.010 0.000 1.075 12 K CB -0.017 32.485 32.500 0.003 0.000 0.845 12 K HN 0.133 nan 8.250 nan 0.000 0.529 13 L N 2.036 123.264 121.223 0.008 0.000 2.012 13 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 13 L C 1.872 178.746 176.870 0.008 0.000 1.073 13 L CA 2.008 56.851 54.840 0.006 0.000 0.748 13 L CB -0.242 41.821 42.059 0.008 0.000 0.891 13 L HN 0.024 nan 8.230 nan 0.000 0.431 14 E N -0.382 119.824 120.200 0.010 0.000 2.051 14 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 14 E C 2.259 178.864 176.600 0.009 0.000 0.991 14 E CA 1.708 58.114 56.400 0.010 0.000 0.799 14 E CB -0.573 29.133 29.700 0.010 0.000 0.748 14 E HN 0.595 nan 8.360 nan 0.000 0.449 15 I N 0.275 120.850 120.570 0.008 0.000 2.286 15 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 15 I C 2.147 178.269 176.117 0.009 0.000 1.104 15 I CA 0.691 61.996 61.300 0.008 0.000 1.397 15 I CB 0.028 38.032 38.000 0.006 0.000 1.072 15 I HN -0.142 nan 8.210 nan 0.000 0.417 16 V N 2.124 122.042 119.914 0.007 0.000 2.343 16 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 16 V C 2.520 178.623 176.094 0.016 0.000 1.051 16 V CA 2.355 64.659 62.300 0.007 0.000 1.036 16 V CB -1.119 30.703 31.823 -0.002 0.000 0.654 16 V HN 0.584 nan 8.190 nan 0.000 0.451 17 K N 0.788 121.197 120.400 0.015 0.000 2.148 17 K HA -0.215 4.104 4.320 -0.000 0.000 0.204 17 K C 2.166 178.781 176.600 0.024 0.000 1.050 17 K CA 1.794 58.094 56.287 0.022 0.000 0.942 17 K CB -0.284 32.226 32.500 0.018 0.000 0.724 17 K HN 0.368 nan 8.250 nan 0.000 0.446 18 K N 0.940 121.351 120.400 0.018 0.000 2.002 18 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 18 K C 2.239 178.851 176.600 0.021 0.000 1.048 18 K CA 1.359 57.655 56.287 0.016 0.000 0.930 18 K CB -0.299 32.207 32.500 0.011 0.000 0.714 18 K HN 0.269 nan 8.250 nan 0.000 0.438 19 A N 1.356 124.191 122.820 0.025 0.000 1.902 19 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 19 A C 2.159 179.779 177.584 0.060 0.000 1.181 19 A CA 1.375 53.432 52.037 0.033 0.000 0.623 19 A CB -0.646 18.372 19.000 0.029 0.000 0.818 19 A HN 0.331 nan 8.150 nan 0.000 0.443 20 L N -0.791 120.478 121.223 0.077 0.000 2.046 20 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 20 L C 2.938 179.879 176.870 0.119 0.000 1.077 20 L CA 1.588 56.518 54.840 0.149 0.000 0.747 20 L CB -0.450 41.685 42.059 0.127 0.000 0.896 20 L HN 0.498 nan 8.230 nan 0.000 0.432 21 S N -0.413 115.320 115.700 0.055 0.000 2.382 21 S HA -0.206 4.263 4.470 -0.000 0.000 0.228 21 S C 1.639 176.225 174.600 -0.023 0.000 1.027 21 S CA 1.556 59.763 58.200 0.012 0.000 0.991 21 S CB -0.240 62.966 63.200 0.010 0.000 0.823 21 S HN 0.388 nan 8.310 nan 0.000 0.469 22 D N 1.218 121.614 120.400 -0.008 0.000 2.178 22 D HA 0.033 4.673 4.640 -0.000 0.000 0.201 22 D C 1.790 178.060 176.300 -0.051 0.000 0.980 22 D CA 1.201 55.188 54.000 -0.021 0.000 0.842 22 D CB -0.358 40.440 40.800 -0.004 0.000 0.948 22 D HN 0.508 nan 8.370 nan 0.000 0.472 23 A N -0.748 122.037 122.820 -0.057 0.000 2.251 23 A HA 0.452 4.772 4.320 -0.000 0.000 0.209 23 A C 1.718 179.030 177.584 -0.454 0.000 1.187 23 A CA 0.981 52.932 52.037 -0.143 0.000 0.823 23 A CB 0.007 19.029 19.000 0.037 0.000 0.846 23 A HN 0.232 nan 8.150 nan 0.000 0.486 24 G N -2.151 106.430 108.800 -0.364 0.000 2.157 24 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 24 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 24 G C -0.176 174.449 174.900 -0.459 0.000 0.982 24 G CA 0.209 45.061 45.100 -0.414 0.000 0.650 24 G HN 0.450 nan 8.290 nan 0.000 0.527 25 Y N 0.851 121.141 120.300 -0.016 0.000 2.880 25 Y HA 0.533 5.083 4.550 -0.000 0.000 0.329 25 Y C 1.465 177.356 175.900 -0.015 0.000 1.156 25 Y CA -0.496 57.594 58.100 -0.016 0.000 1.348 25 Y CB 0.842 39.293 38.460 -0.015 0.000 1.280 25 Y HN -0.002 nan 8.280 nan 0.000 0.516 26 V N 0.732 120.686 119.914 0.067 0.000 2.492 26 V HA 0.090 4.210 4.120 -0.000 0.000 0.241 26 V C 1.609 177.727 176.094 0.039 0.000 1.041 26 V CA 0.881 63.202 62.300 0.034 0.000 1.057 26 V CB -0.516 31.305 31.823 -0.003 0.000 0.711 26 V HN 0.778 nan 8.190 nan 0.000 0.468 27 G N 1.722 110.545 108.800 0.038 0.000 2.398 27 G HA2 0.488 4.448 3.960 -0.000 0.000 0.246 27 G HA3 0.488 4.448 3.960 -0.000 0.000 0.246 27 G C -0.505 174.416 174.900 0.035 0.000 1.289 27 G CA 0.094 45.212 45.100 0.030 0.000 0.869 27 G HN 0.492 nan 8.290 nan 0.000 0.543 28 M N 0.068 119.683 119.600 0.025 0.000 2.605 28 M HA 0.535 5.015 4.480 -0.000 0.000 0.281 28 M C -1.251 175.059 176.300 0.017 0.000 1.166 28 M CA -0.835 54.477 55.300 0.021 0.000 0.875 28 M CB 1.777 34.390 32.600 0.021 0.000 1.732 28 M HN 0.245 nan 8.290 nan 0.000 0.504 29 T N 1.769 116.331 114.554 0.014 0.000 2.824 29 T HA 0.745 5.095 4.350 -0.000 0.000 0.282 29 T C -1.066 173.640 174.700 0.010 0.000 0.993 29 T CA -0.617 61.491 62.100 0.012 0.000 0.967 29 T CB 1.975 70.851 68.868 0.013 0.000 0.960 29 T HN 0.540 nan 8.240 nan 0.000 0.441 30 V N 2.710 122.630 119.914 0.009 0.000 2.588 30 V HA 0.680 4.800 4.120 -0.000 0.000 0.304 30 V C -0.327 175.771 176.094 0.007 0.000 1.042 30 V CA -0.709 61.595 62.300 0.007 0.000 0.877 30 V CB 2.146 33.973 31.823 0.007 0.000 0.996 30 V HN 0.970 nan 8.190 nan 0.000 0.425 31 S N 2.653 118.356 115.700 0.005 0.000 2.542 31 S HA 0.538 5.008 4.470 -0.000 0.000 0.293 31 S C -0.878 173.722 174.600 -0.000 0.000 1.089 31 S CA -0.859 57.343 58.200 0.004 0.000 0.961 31 S CB 1.887 65.091 63.200 0.006 0.000 1.062 31 S HN 0.702 nan 8.310 nan 0.000 0.483 32 E N 2.130 122.330 120.200 -0.001 0.000 2.289 32 E HA 0.450 4.800 4.350 -0.000 0.000 0.278 32 E C 0.006 176.600 176.600 -0.011 0.000 1.032 32 E CA -0.291 56.105 56.400 -0.007 0.000 0.854 32 E CB 1.289 30.988 29.700 -0.001 0.000 1.046 32 E HN 0.507 nan 8.360 nan 0.000 0.409 33 V N -0.335 119.565 119.914 -0.024 0.000 3.165 33 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 33 V C -0.724 175.340 176.094 -0.050 0.000 1.267 33 V CA -1.055 61.230 62.300 -0.026 0.000 1.067 33 V CB 2.417 34.231 31.823 -0.015 0.000 1.082 33 V HN 0.489 nan 8.190 nan 0.000 0.451 34 K N -0.142 120.231 120.400 -0.046 0.000 2.435 34 K HA 0.884 5.204 4.320 -0.000 0.000 0.251 34 K C -0.445 176.122 176.600 -0.055 0.000 0.954 34 K CA -0.260 55.984 56.287 -0.072 0.000 0.820 34 K CB 2.447 34.917 32.500 -0.051 0.000 1.292 34 K HN 1.388 nan 8.250 nan 0.000 0.436 35 G N 0.721 109.477 108.800 -0.073 0.000 2.608 35 G HA2 0.584 4.544 3.960 -0.000 0.000 0.291 35 G HA3 0.584 4.544 3.960 -0.000 0.000 0.291 35 G C -1.776 173.096 174.900 -0.047 0.000 1.425 35 G CA -0.903 44.172 45.100 -0.042 0.000 0.787 35 G HN 0.624 nan 8.290 nan 0.000 0.484 36 R N -0.862 119.628 120.500 -0.017 0.000 2.774 36 R HA 0.812 5.152 4.340 -0.000 0.000 0.272 36 R C 0.045 176.349 176.300 0.006 0.000 1.000 36 R CA -0.516 55.578 56.100 -0.010 0.000 0.906 36 R CB 1.516 31.820 30.300 0.008 0.000 1.227 36 R HN 0.965 nan 8.270 nan 0.000 0.468 37 G N 0.620 109.423 108.800 0.006 0.000 2.782 37 G HA2 0.473 4.433 3.960 -0.000 0.000 0.201 37 G HA3 0.473 4.433 3.960 -0.000 0.000 0.201 37 G C 0.006 174.919 174.900 0.021 0.000 1.374 37 G CA -0.363 44.747 45.100 0.017 0.000 1.039 37 G HN 0.617 nan 8.290 nan 0.000 0.576 38 V N -0.781 119.146 119.914 0.021 0.000 3.096 38 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 38 V C 0.340 176.445 176.094 0.018 0.000 1.088 38 V CA -0.576 61.736 62.300 0.020 0.000 1.129 38 V CB 0.713 32.547 31.823 0.019 0.000 1.014 38 V HN 0.856 nan 8.190 nan 0.000 0.486 39 Q N 2.354 122.164 119.800 0.017 0.000 2.312 39 Q HA 0.642 4.982 4.340 -0.000 0.000 0.236 39 Q C 0.346 176.355 176.000 0.015 0.000 0.965 39 Q CA -0.021 55.792 55.803 0.017 0.000 0.894 39 Q CB 0.896 29.643 28.738 0.015 0.000 1.225 39 Q HN 2.017 nan 8.270 nan 0.000 0.478 40 G N -0.685 108.125 108.800 0.016 0.000 2.661 40 G HA2 0.295 4.255 3.960 -0.000 0.000 0.685 40 G HA3 0.295 4.255 3.960 -0.000 0.000 0.685 40 G C 0.251 175.160 174.900 0.015 0.000 1.298 40 G CA -0.282 44.827 45.100 0.015 0.000 0.855 40 G HN 1.605 nan 8.290 nan 0.000 0.560 41 G N -1.031 107.777 108.800 0.014 0.000 2.569 41 G HA2 0.035 3.995 3.960 -0.000 0.000 0.259 41 G HA3 0.035 3.995 3.960 -0.000 0.000 0.259 41 G C 0.511 175.421 174.900 0.017 0.000 1.263 41 G CA 0.223 45.331 45.100 0.013 0.000 0.928 41 G HN 1.774 nan 8.290 nan 0.000 0.572 42 I N 0.691 121.271 120.570 0.017 0.000 2.618 42 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 42 I C 1.235 177.369 176.117 0.028 0.000 1.146 42 I CA -0.290 61.023 61.300 0.021 0.000 1.425 42 I CB 0.777 38.789 38.000 0.019 0.000 1.383 42 I HN 0.374 nan 8.210 nan 0.000 0.562 43 V N 6.640 126.575 119.914 0.034 0.000 2.585 43 V HA -0.043 4.077 4.120 -0.000 0.000 0.296 43 V C 0.677 176.807 176.094 0.060 0.000 1.035 43 V CA -0.113 62.215 62.300 0.047 0.000 1.084 43 V CB 0.775 32.627 31.823 0.048 0.000 0.953 43 V HN 0.731 nan 8.190 nan 0.000 0.483 44 E N 4.872 125.115 120.200 0.070 0.000 2.384 44 E HA 0.190 4.540 4.350 -0.000 0.000 0.266 44 E C 0.110 176.790 176.600 0.134 0.000 1.012 44 E CA -0.386 56.061 56.400 0.078 0.000 0.901 44 E CB 0.585 30.315 29.700 0.050 0.000 0.967 44 E HN 0.612 nan 8.360 nan 0.000 0.435 45 R N 4.264 124.841 120.500 0.128 0.000 2.637 45 R HA 0.301 4.641 4.340 -0.000 0.000 0.291 45 R C -1.925 174.506 176.300 0.219 0.000 0.963 45 R CA -0.623 55.583 56.100 0.177 0.000 0.901 45 R CB 1.066 31.430 30.300 0.106 0.000 1.160 45 R HN 0.693 nan 8.270 nan 0.000 0.457 46 Y N 3.488 123.871 120.300 0.138 0.000 2.362 46 Y HA 0.256 4.806 4.550 0.000 0.000 0.326 46 Y C -0.321 175.669 175.900 0.150 0.000 1.083 46 Y CA -0.645 57.480 58.100 0.041 0.000 1.073 46 Y CB 1.331 39.631 38.460 -0.266 0.000 1.211 46 Y HN 0.829 nan 8.280 nan 0.000 0.433 47 R N 3.634 123.880 120.500 -0.424 0.000 3.516 47 R HA -0.201 4.139 4.340 -0.000 0.000 0.271 47 R C 0.154 176.416 176.300 -0.064 0.000 1.098 47 R CA 1.091 57.033 56.100 -0.264 0.000 0.732 47 R CB -1.923 28.220 30.300 -0.261 0.000 1.152 47 R HN 1.459 nan 8.270 nan 0.000 0.455 48 G N 0.558 109.351 108.800 -0.013 0.000 3.251 48 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.680 48 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.680 48 G C -0.242 174.682 174.900 0.040 0.000 1.129 48 G CA -0.424 44.682 45.100 0.011 0.000 0.994 48 G HN 0.340 nan 8.290 nan 0.000 0.450 49 R N 1.432 121.960 120.500 0.047 0.000 4.302 49 R HA 0.086 4.426 4.340 -0.000 0.000 0.123 49 R C 0.491 176.827 176.300 0.060 0.000 0.277 49 R CA 1.869 58.005 56.100 0.060 0.000 0.793 49 R CB -0.670 29.652 30.300 0.037 0.000 1.182 49 R HN 0.813 nan 8.270 nan 0.000 0.337 50 E N 1.212 121.478 120.200 0.111 0.000 5.106 50 E HA -0.096 4.254 4.350 -0.000 0.000 0.370 50 E C -1.449 175.210 176.600 0.098 0.000 1.086 50 E CA -0.325 56.141 56.400 0.110 0.000 0.784 50 E CB -0.227 29.501 29.700 0.046 0.000 1.074 50 E HN 0.434 nan 8.360 nan 0.000 0.647 51 Y N 3.000 123.329 120.300 0.049 0.000 2.841 51 Y HA 0.241 4.791 4.550 -0.000 0.000 0.329 51 Y C 1.212 177.127 175.900 0.025 0.000 1.062 51 Y CA -0.284 57.840 58.100 0.041 0.000 1.281 51 Y CB 0.303 38.790 38.460 0.045 0.000 1.147 51 Y HN 0.532 nan 8.280 nan 0.000 0.521 52 I N 1.299 121.914 120.570 0.075 0.000 2.333 52 I HA -0.198 3.972 4.170 -0.000 0.000 0.246 52 I C 1.934 178.083 176.117 0.054 0.000 1.106 52 I CA 1.370 62.702 61.300 0.054 0.000 1.411 52 I CB -0.081 37.928 38.000 0.017 0.000 1.082 52 I HN 0.520 nan 8.210 nan 0.000 0.420 53 V N -4.515 115.425 119.914 0.043 0.000 3.359 53 V HA 0.291 4.411 4.120 -0.000 0.000 0.245 53 V C 0.545 176.680 176.094 0.068 0.000 1.247 53 V CA -0.120 62.205 62.300 0.041 0.000 1.145 53 V CB -0.303 31.530 31.823 0.016 0.000 0.906 53 V HN 0.025 nan 8.190 nan 0.000 0.464 54 D N 1.332 121.790 120.400 0.097 0.000 2.354 54 D HA 0.459 5.099 4.640 -0.000 0.000 0.247 54 D C -0.085 176.331 176.300 0.193 0.000 1.138 54 D CA -0.163 53.919 54.000 0.137 0.000 0.958 54 D CB 1.630 42.506 40.800 0.126 0.000 1.144 54 D HN 0.239 nan 8.370 nan 0.000 0.458 55 L N 1.116 122.412 121.223 0.121 0.000 2.426 55 L HA 0.214 4.554 4.340 -0.000 0.000 0.271 55 L C 0.238 177.112 176.870 0.007 0.000 1.169 55 L CA -0.213 54.656 54.840 0.048 0.000 0.836 55 L CB 0.251 42.320 42.059 0.017 0.000 1.112 55 L HN 0.131 nan 8.230 nan 0.000 0.465 56 I N 4.065 124.534 120.570 -0.169 0.000 2.392 56 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 56 I C -2.140 173.710 176.117 -0.444 0.000 0.985 56 I CA -2.039 58.970 61.300 -0.485 0.000 1.221 56 I CB 1.400 39.045 38.000 -0.592 0.000 1.366 56 I HN 0.324 nan 8.210 nan 0.000 0.467 57 P HA 0.096 nan 4.420 nan 0.000 0.264 57 P C -0.945 176.110 177.300 -0.408 0.000 1.193 57 P CA 0.071 62.927 63.100 -0.406 0.000 0.763 57 P CB 0.486 31.962 31.700 -0.373 0.000 0.810 58 K N 1.262 121.533 120.400 -0.215 0.000 2.469 58 K HA 0.650 4.970 4.320 -0.000 0.000 0.268 58 K C -0.930 175.622 176.600 -0.080 0.000 1.027 58 K CA -0.897 55.301 56.287 -0.149 0.000 0.893 58 K CB 1.927 34.355 32.500 -0.120 0.000 1.460 58 K HN 0.236 nan 8.250 nan 0.000 0.449 59 V N -1.954 117.928 119.914 -0.054 0.000 2.680 59 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 59 V C -0.414 175.666 176.094 -0.024 0.000 1.052 59 V CA -0.895 61.388 62.300 -0.029 0.000 0.908 59 V CB 1.863 33.676 31.823 -0.017 0.000 1.001 59 V HN 0.672 nan 8.190 nan 0.000 0.431 60 K N 5.407 125.801 120.400 -0.011 0.000 2.240 60 K HA 0.635 4.955 4.320 -0.000 0.000 0.271 60 K C -0.615 175.985 176.600 -0.001 0.000 1.018 60 K CA -0.705 55.582 56.287 -0.000 0.000 0.874 60 K CB 1.267 33.777 32.500 0.016 0.000 1.098 60 K HN 0.964 nan 8.250 nan 0.000 0.458 61 I N 1.097 121.663 120.570 -0.007 0.000 2.377 61 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 61 I C -0.958 175.158 176.117 -0.002 0.000 0.987 61 I CA -0.724 60.572 61.300 -0.005 0.000 1.185 61 I CB 1.684 39.677 38.000 -0.012 0.000 1.341 61 I HN 0.544 nan 8.210 nan 0.000 0.455 62 E N 6.573 126.776 120.200 0.005 0.000 2.165 62 E HA 0.608 4.958 4.350 -0.000 0.000 0.266 62 E C -1.512 175.090 176.600 0.003 0.000 0.889 62 E CA -0.703 55.702 56.400 0.007 0.000 0.756 62 E CB 2.615 32.324 29.700 0.015 0.000 1.131 62 E HN 0.528 nan 8.360 nan 0.000 0.411 63 L N 2.996 124.216 121.223 -0.006 0.000 2.343 63 L HA 0.362 4.702 4.340 -0.000 0.000 0.278 63 L C -0.824 176.040 176.870 -0.010 0.000 0.996 63 L CA -0.800 54.036 54.840 -0.007 0.000 0.831 63 L CB 1.749 43.794 42.059 -0.024 0.000 1.232 63 L HN 0.294 nan 8.230 nan 0.000 0.413 64 V N 4.312 124.228 119.914 0.003 0.000 2.383 64 V HA 0.688 4.808 4.120 -0.000 0.000 0.275 64 V C 0.056 176.156 176.094 0.010 0.000 1.036 64 V CA -0.519 61.783 62.300 0.003 0.000 0.889 64 V CB 1.533 33.361 31.823 0.009 0.000 0.985 64 V HN 0.557 nan 8.190 nan 0.000 0.459 65 V N 2.251 122.166 119.914 0.001 0.000 3.159 65 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 65 V C -0.406 175.695 176.094 0.011 0.000 1.190 65 V CA -1.499 60.809 62.300 0.013 0.000 1.037 65 V CB 1.969 33.773 31.823 -0.032 0.000 1.060 65 V HN 0.712 nan 8.190 nan 0.000 0.437 66 K N 1.374 121.791 120.400 0.029 0.000 2.414 66 K HA 0.100 4.420 4.320 -0.000 0.000 0.272 66 K C 1.398 178.002 176.600 0.007 0.000 0.993 66 K CA 0.663 56.963 56.287 0.022 0.000 0.964 66 K CB 0.827 33.349 32.500 0.036 0.000 0.925 66 K HN 0.943 nan 8.250 nan 0.000 0.487 67 E N 1.860 122.062 120.200 0.003 0.000 2.118 67 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 67 E C 0.675 177.271 176.600 -0.007 0.000 0.992 67 E CA 1.525 57.922 56.400 -0.005 0.000 0.804 67 E CB -0.045 29.654 29.700 -0.002 0.000 0.741 67 E HN 0.533 nan 8.360 nan 0.000 0.458 68 E N 0.946 121.149 120.200 0.006 0.000 2.338 68 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 68 E C 1.063 177.670 176.600 0.012 0.000 1.007 68 E CA 1.168 57.575 56.400 0.011 0.000 0.849 68 E CB 0.054 29.766 29.700 0.021 0.000 0.774 68 E HN 0.344 nan 8.360 nan 0.000 0.506 69 D N -0.604 119.800 120.400 0.007 0.000 2.339 69 D HA 0.018 4.658 4.640 -0.000 0.000 0.217 69 D C 1.515 177.726 176.300 -0.148 0.000 1.050 69 D CA 0.126 54.113 54.000 -0.022 0.000 0.856 69 D CB 0.459 41.292 40.800 0.055 0.000 0.922 69 D HN 0.040 nan 8.370 nan 0.000 0.518 70 V N 0.980 120.833 119.914 -0.101 0.000 2.295 70 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 70 V C 2.154 178.178 176.094 -0.117 0.000 1.049 70 V CA 1.779 64.008 62.300 -0.118 0.000 1.024 70 V CB -0.283 31.499 31.823 -0.068 0.000 0.648 70 V HN 0.072 nan 8.190 nan 0.000 0.447 71 D N -0.031 120.324 120.400 -0.075 0.000 2.117 71 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 71 D C 2.027 178.284 176.300 -0.071 0.000 0.987 71 D CA 1.341 55.305 54.000 -0.060 0.000 0.829 71 D CB -0.233 40.548 40.800 -0.032 0.000 0.961 71 D HN 0.392 nan 8.370 nan 0.000 0.460 72 N N -0.541 118.114 118.700 -0.075 0.000 2.188 72 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 72 N C 1.674 177.098 175.510 -0.144 0.000 1.018 72 N CA 0.909 53.926 53.050 -0.055 0.000 0.858 72 N CB -0.162 38.353 38.487 0.046 0.000 0.989 72 N HN 0.057 nan 8.380 nan 0.000 0.426 73 V N 0.966 120.689 119.914 -0.318 0.000 2.295 73 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 73 V C 2.291 178.282 176.094 -0.173 0.000 1.049 73 V CA 1.391 63.479 62.300 -0.353 0.000 1.024 73 V CB -0.440 31.097 31.823 -0.477 0.000 0.648 73 V HN 0.322 nan 8.190 nan 0.000 0.447 74 I N 0.119 120.605 120.570 -0.139 0.000 2.163 74 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 74 I C 2.316 178.389 176.117 -0.073 0.000 1.085 74 I CA 1.699 62.940 61.300 -0.099 0.000 1.347 74 I CB -0.528 37.421 38.000 -0.086 0.000 1.044 74 I HN 0.327 nan 8.210 nan 0.000 0.408 75 D N 0.957 121.321 120.400 -0.060 0.000 2.123 75 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 75 D C 2.221 178.506 176.300 -0.026 0.000 0.992 75 D CA 1.383 55.362 54.000 -0.035 0.000 0.833 75 D CB -0.218 40.569 40.800 -0.021 0.000 0.954 75 D HN 0.340 nan 8.370 nan 0.000 0.455 76 I N 0.521 121.078 120.570 -0.022 0.000 2.226 76 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 76 I C 2.348 178.456 176.117 -0.014 0.000 1.100 76 I CA 0.650 61.949 61.300 -0.001 0.000 1.374 76 I CB -0.088 37.931 38.000 0.033 0.000 1.057 76 I HN -0.034 nan 8.210 nan 0.000 0.413 77 I N -0.009 120.540 120.570 -0.036 0.000 2.179 77 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 77 I C 2.647 178.740 176.117 -0.040 0.000 1.088 77 I CA 1.294 62.569 61.300 -0.041 0.000 1.357 77 I CB -0.444 37.518 38.000 -0.063 0.000 1.051 77 I HN 0.355 nan 8.210 nan 0.000 0.409 78 C N 0.307 119.580 119.300 -0.045 0.000 2.429 78 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 78 C C 2.790 177.764 174.990 -0.027 0.000 1.262 78 C CA 0.960 59.954 59.018 -0.041 0.000 1.733 78 C CB -0.998 26.716 27.740 -0.044 0.000 2.010 78 C HN 0.530 nan 8.230 nan 0.000 0.483 79 E N 0.879 121.067 120.200 -0.020 0.000 2.110 79 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 79 E C 1.740 178.335 176.600 -0.009 0.000 0.988 79 E CA 1.132 57.526 56.400 -0.011 0.000 0.804 79 E CB -0.095 29.602 29.700 -0.005 0.000 0.745 79 E HN 0.642 nan 8.360 nan 0.000 0.458 80 N N -0.603 118.091 118.700 -0.009 0.000 2.405 80 N HA 0.024 4.764 4.740 -0.000 0.000 0.175 80 N C 1.365 176.870 175.510 -0.008 0.000 1.051 80 N CA 0.740 53.787 53.050 -0.005 0.000 0.899 80 N CB 0.456 38.943 38.487 0.000 0.000 1.000 80 N HN 0.134 nan 8.380 nan 0.000 0.451 81 A N 1.909 124.720 122.820 -0.016 0.000 2.030 81 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 81 A C 1.135 178.709 177.584 -0.016 0.000 1.164 81 A CA 0.007 52.033 52.037 -0.018 0.000 0.697 81 A CB -0.163 18.818 19.000 -0.031 0.000 0.827 81 A HN 0.297 nan 8.150 nan 0.000 0.457 82 R N 0.131 120.620 120.500 -0.018 0.000 2.694 82 R HA 0.303 4.643 4.340 -0.000 0.000 0.268 82 R C 0.513 176.809 176.300 -0.008 0.000 1.061 82 R CA 0.891 56.982 56.100 -0.015 0.000 1.133 82 R CB 0.079 30.369 30.300 -0.017 0.000 1.020 82 R HN 0.176 nan 8.270 nan 0.000 0.475 83 T N -2.534 112.017 114.554 -0.005 0.000 2.966 83 T HA 0.276 4.626 4.350 -0.000 0.000 0.254 83 T C 1.269 175.969 174.700 -0.000 0.000 0.961 83 T CA 0.254 62.354 62.100 -0.000 0.000 0.915 83 T CB 0.473 69.344 68.868 0.005 0.000 1.186 83 T HN 0.927 nan 8.240 nan 0.000 0.505 84 G N 1.426 110.225 108.800 -0.002 0.000 2.195 84 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.224 84 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.224 84 G C -0.202 174.700 174.900 0.002 0.000 0.990 84 G CA -0.144 44.955 45.100 -0.001 0.000 0.639 84 G HN 0.708 nan 8.290 nan 0.000 0.514 85 N N 1.562 120.265 118.700 0.005 0.000 2.466 85 N HA 0.582 5.322 4.740 -0.000 0.000 0.294 85 N C -2.794 172.720 175.510 0.007 0.000 1.129 85 N CA -1.718 51.337 53.050 0.010 0.000 0.931 85 N CB 1.527 40.024 38.487 0.017 0.000 1.193 85 N HN -0.019 nan 8.380 nan 0.000 0.500 86 P HA 0.058 nan 4.420 nan 0.000 0.264 86 P C 0.621 177.922 177.300 0.001 0.000 1.183 86 P CA 0.735 63.838 63.100 0.005 0.000 0.763 86 P CB 0.451 32.158 31.700 0.012 0.000 0.807 87 G N 2.423 111.215 108.800 -0.013 0.000 2.163 87 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.213 87 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.213 87 G C 0.796 175.674 174.900 -0.036 0.000 0.991 87 G CA -0.009 45.073 45.100 -0.031 0.000 0.653 87 G HN 0.439 nan 8.290 nan 0.000 0.518 88 D N 0.693 121.076 120.400 -0.029 0.000 2.219 88 D HA 0.363 5.003 4.640 -0.000 0.000 0.205 88 D C 1.652 177.921 176.300 -0.052 0.000 0.970 88 D CA 2.436 56.416 54.000 -0.032 0.000 0.851 88 D CB 0.128 40.912 40.800 -0.027 0.000 0.943 88 D HN 1.621 nan 8.370 nan 0.000 0.488 89 G N -0.618 108.144 108.800 -0.065 0.000 2.351 89 G HA2 0.150 4.110 3.960 -0.000 0.000 0.353 89 G HA3 0.150 4.110 3.960 -0.000 0.000 0.353 89 G C -1.450 173.372 174.900 -0.130 0.000 1.358 89 G CA -0.829 44.215 45.100 -0.093 0.000 0.995 89 G HN 0.113 nan 8.290 nan 0.000 0.611 90 K N -0.753 119.520 120.400 -0.211 0.000 2.523 90 K HA 0.754 5.074 4.320 -0.000 0.000 0.257 90 K C -1.143 175.090 176.600 -0.611 0.000 0.932 90 K CA -0.870 55.199 56.287 -0.364 0.000 0.812 90 K CB 1.776 34.072 32.500 -0.339 0.000 1.326 90 K HN 0.568 nan 8.250 nan 0.000 0.433 91 I N 3.719 123.888 120.570 -0.668 0.000 2.465 91 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 91 I C -1.175 174.523 176.117 -0.697 0.000 1.014 91 I CA -0.865 60.072 61.300 -0.604 0.000 1.093 91 I CB 1.266 39.100 38.000 -0.278 0.000 1.267 91 I HN 0.409 nan 8.210 nan 0.000 0.431 92 F N 4.849 124.782 119.950 -0.027 0.000 2.520 92 F HA 0.579 5.107 4.527 0.000 0.000 0.322 92 F C -0.149 175.635 175.800 -0.027 0.000 1.103 92 F CA -1.118 56.867 58.000 -0.025 0.000 0.926 92 F CB 1.747 40.734 39.000 -0.022 0.000 1.154 92 F HN -0.057 nan 8.300 nan 0.000 0.453 93 V N 4.747 124.747 119.914 0.143 0.000 2.384 93 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 93 V C -0.127 176.006 176.094 0.065 0.000 1.020 93 V CA -0.637 61.703 62.300 0.067 0.000 0.850 93 V CB 1.541 33.379 31.823 0.025 0.000 0.987 93 V HN 0.585 nan 8.190 nan 0.000 0.436 94 I N 7.039 127.637 120.570 0.047 0.000 2.509 94 I HA 0.456 4.626 4.170 -0.000 0.000 0.293 94 I C -2.324 173.802 176.117 0.015 0.000 1.020 94 I CA -2.185 59.133 61.300 0.029 0.000 1.088 94 I CB 2.939 40.957 38.000 0.029 0.000 1.267 94 I HN 0.427 nan 8.210 nan 0.000 0.430 95 P HA 0.136 nan 4.420 nan 0.000 0.271 95 P C -0.890 176.413 177.300 0.004 0.000 1.216 95 P CA -0.142 62.961 63.100 0.005 0.000 0.776 95 P CB 1.232 32.934 31.700 0.002 0.000 0.881 96 V N 3.647 123.563 119.914 0.004 0.000 2.407 96 V HA 0.162 4.282 4.120 -0.000 0.000 0.291 96 V C 1.188 177.284 176.094 0.003 0.000 1.018 96 V CA -0.149 62.154 62.300 0.004 0.000 0.842 96 V CB 1.310 33.136 31.823 0.005 0.000 0.996 96 V HN 0.528 nan 8.190 nan 0.000 0.426 97 E N 3.510 123.711 120.200 0.003 0.000 2.318 97 E HA 0.197 4.547 4.350 -0.000 0.000 0.193 97 E C 0.256 176.858 176.600 0.004 0.000 0.998 97 E CA 0.442 56.843 56.400 0.003 0.000 0.859 97 E CB 0.505 30.206 29.700 0.002 0.000 0.812 97 E HN 0.526 nan 8.360 nan 0.000 0.492 98 R N 0.004 120.507 120.500 0.004 0.000 2.643 98 R HA 0.457 4.797 4.340 -0.000 0.000 0.269 98 R C -1.551 174.753 176.300 0.007 0.000 1.037 98 R CA -0.564 55.539 56.100 0.005 0.000 0.894 98 R CB 2.490 32.793 30.300 0.005 0.000 1.238 98 R HN -0.178 nan 8.270 nan 0.000 0.459 99 V N 2.153 122.072 119.914 0.008 0.000 2.638 99 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 99 V C -0.693 175.407 176.094 0.011 0.000 1.052 99 V CA -0.815 61.491 62.300 0.009 0.000 0.885 99 V CB 2.193 34.022 31.823 0.010 0.000 0.999 99 V HN 0.464 nan 8.190 nan 0.000 0.424 100 V N 4.255 124.177 119.914 0.012 0.000 2.577 100 V HA 0.522 4.642 4.120 -0.000 0.000 0.303 100 V C -0.032 176.073 176.094 0.018 0.000 1.042 100 V CA -0.821 61.487 62.300 0.014 0.000 0.872 100 V CB 2.003 33.834 31.823 0.012 0.000 0.998 100 V HN 0.898 nan 8.190 nan 0.000 0.423 101 R N 3.074 123.588 120.500 0.023 0.000 2.267 101 R HA 0.406 4.746 4.340 -0.000 0.000 0.319 101 R C 0.595 176.911 176.300 0.027 0.000 1.067 101 R CA -0.267 55.851 56.100 0.030 0.000 0.936 101 R CB 1.424 31.750 30.300 0.043 0.000 1.006 101 R HN 0.596 nan 8.270 nan 0.000 0.452 102 V N 5.291 125.220 119.914 0.025 0.000 2.343 102 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 102 V C 2.469 178.574 176.094 0.018 0.000 1.051 102 V CA 2.204 64.515 62.300 0.019 0.000 1.036 102 V CB -0.667 31.166 31.823 0.017 0.000 0.654 102 V HN 0.800 nan 8.190 nan 0.000 0.451 103 R N 0.413 120.927 120.500 0.022 0.000 2.081 103 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 103 R C 2.119 178.427 176.300 0.013 0.000 1.131 103 R CA 2.116 58.226 56.100 0.016 0.000 0.960 103 R CB -0.172 30.137 30.300 0.016 0.000 0.856 103 R HN 0.690 nan 8.270 nan 0.000 0.436 104 T N -3.528 111.038 114.554 0.020 0.000 2.975 104 T HA 0.273 4.623 4.350 -0.000 0.000 0.257 104 T C 0.413 175.123 174.700 0.017 0.000 1.003 104 T CA -0.091 62.019 62.100 0.018 0.000 0.932 104 T CB 0.342 69.226 68.868 0.027 0.000 1.087 104 T HN 0.246 nan 8.240 nan 0.000 0.512 105 K N 1.037 121.448 120.400 0.018 0.000 3.349 105 K HA -0.175 4.145 4.320 -0.000 0.000 0.310 105 K C -0.390 176.221 176.600 0.017 0.000 1.267 105 K CA 0.822 57.118 56.287 0.015 0.000 0.920 105 K CB -1.753 30.754 32.500 0.011 0.000 1.240 105 K HN 0.642 nan 8.250 nan 0.000 0.453 106 E N 1.194 121.408 120.200 0.023 0.000 2.415 106 E HA 0.051 4.401 4.350 -0.000 0.000 0.262 106 E C 0.146 176.758 176.600 0.020 0.000 1.038 106 E CA 0.505 56.919 56.400 0.024 0.000 0.921 106 E CB 0.545 30.265 29.700 0.033 0.000 0.950 106 E HN 0.133 nan 8.360 nan 0.000 0.438 107 E N 0.321 120.530 120.200 0.016 0.000 2.410 107 E HA 0.512 4.862 4.350 -0.000 0.000 0.269 107 E C 0.226 176.833 176.600 0.012 0.000 0.937 107 E CA -0.626 55.782 56.400 0.013 0.000 0.793 107 E CB 1.859 31.565 29.700 0.011 0.000 1.314 107 E HN 0.642 nan 8.360 nan 0.000 0.447 108 G N 1.282 110.088 108.800 0.010 0.000 2.552 108 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.265 108 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.265 108 G C 0.625 175.530 174.900 0.008 0.000 1.234 108 G CA 0.532 45.638 45.100 0.009 0.000 0.944 108 G HN 0.577 nan 8.290 nan 0.000 0.568 109 K N 0.176 120.580 120.400 0.008 0.000 2.077 109 K HA -0.180 4.140 4.320 -0.000 0.000 0.213 109 K C 2.325 178.926 176.600 0.002 0.000 1.051 109 K CA 2.131 58.422 56.287 0.006 0.000 0.929 109 K CB -0.180 32.324 32.500 0.007 0.000 0.715 109 K HN 0.487 nan 8.250 nan 0.000 0.451 110 E N -0.058 120.146 120.200 0.006 0.000 2.268 110 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 110 E C 1.813 178.415 176.600 0.004 0.000 0.995 110 E CA 0.894 57.298 56.400 0.006 0.000 0.836 110 E CB -0.064 29.646 29.700 0.016 0.000 0.763 110 E HN 0.355 nan 8.360 nan 0.000 0.491 111 A N 0.471 123.295 122.820 0.007 0.000 2.168 111 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 111 A C 1.972 179.551 177.584 -0.008 0.000 1.152 111 A CA 0.545 52.587 52.037 0.008 0.000 0.716 111 A CB -0.219 18.789 19.000 0.014 0.000 0.794 111 A HN 0.158 nan 8.150 nan 0.000 0.465 112 L N -1.084 120.130 121.223 -0.015 0.000 2.693 112 L HA 0.266 4.606 4.340 -0.000 0.000 0.235 112 L C -0.549 176.291 176.870 -0.049 0.000 1.127 112 L CA -0.317 54.512 54.840 -0.019 0.000 0.914 112 L CB 0.262 42.324 42.059 0.005 0.000 1.193 112 L HN 0.161 nan 8.230 nan 0.000 0.502 113 L N 0.837 122.015 121.223 -0.075 0.000 2.309 113 L HA 0.207 4.547 4.340 -0.000 0.000 0.282 113 L C 0.486 177.231 176.870 -0.209 0.000 1.036 113 L CA -0.567 54.215 54.840 -0.097 0.000 0.806 113 L CB 1.398 43.424 42.059 -0.056 0.000 1.220 113 L HN 0.133 nan 8.230 nan 0.000 0.429 114 E N 1.384 121.465 120.200 -0.199 0.000 2.481 114 E HA 0.098 4.448 4.350 -0.000 0.000 0.263 114 E C -0.886 175.578 176.600 -0.227 0.000 0.992 114 E CA -0.088 56.147 56.400 -0.274 0.000 0.938 114 E CB 0.231 29.854 29.700 -0.128 0.000 0.933 114 E HN 0.561 nan 8.360 nan 0.000 0.453 115 H N 0.000 119.068 119.070 -0.004 0.000 2.539 115 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 115 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 115 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 115 H HN 0.000 nan 8.280 nan 0.000 0.496