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 3ohd_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -0.284 114.269 114.554 -0.001 0.000 2.855 6 T HA 0.149 4.499 4.350 0.000 0.000 0.314 6 T C 1.689 176.389 174.700 -0.001 0.000 1.077 6 T CA -0.681 61.418 62.100 -0.001 0.000 1.095 6 T CB 0.762 69.629 68.868 -0.001 0.000 0.987 6 T HN 0.231 nan 8.240 nan 0.000 0.546 7 I N 1.678 122.247 120.570 -0.001 0.000 2.118 7 I HA -0.242 3.928 4.170 0.000 0.000 0.241 7 I C 2.684 178.800 176.117 -0.001 0.000 1.070 7 I CA 1.636 62.935 61.300 -0.001 0.000 1.327 7 I CB -1.696 36.304 38.000 -0.001 0.000 1.034 7 I HN 0.874 nan 8.210 nan 0.000 0.405 8 N N 0.702 119.402 118.700 -0.000 0.000 2.037 8 N HA -0.276 4.464 4.740 0.000 0.000 0.196 8 N C 1.839 177.349 175.510 -0.000 0.000 1.034 8 N CA 1.791 54.841 53.050 -0.000 0.000 0.861 8 N CB -0.008 38.479 38.487 -0.000 0.000 1.039 8 N HN 0.499 nan 8.380 nan 0.000 0.427 9 Q N -0.029 119.771 119.800 -0.000 0.000 2.133 9 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 9 Q C 2.227 178.227 176.000 -0.001 0.000 0.991 9 Q CA 1.413 57.215 55.803 -0.001 0.000 0.867 9 Q CB -0.116 28.622 28.738 -0.001 0.000 0.911 9 Q HN 0.382 nan 8.270 nan 0.000 0.417 10 L N -0.538 120.685 121.223 -0.001 0.000 2.141 10 L HA -0.151 4.189 4.340 0.000 0.000 0.209 10 L C 2.216 179.085 176.870 -0.001 0.000 1.094 10 L CA 0.933 55.773 54.840 -0.001 0.000 0.763 10 L CB -0.461 41.597 42.059 -0.001 0.000 0.908 10 L HN 0.038 nan 8.230 nan 0.000 0.437 11 V N -0.689 119.224 119.914 -0.000 0.000 2.594 11 V HA -0.223 3.897 4.120 0.000 0.000 0.253 11 V C 2.416 178.509 176.094 -0.000 0.000 1.069 11 V CA 1.488 63.788 62.300 -0.000 0.000 1.082 11 V CB -0.725 31.097 31.823 -0.000 0.000 0.680 11 V HN 0.400 nan 8.190 nan 0.000 0.469 12 R N 0.297 120.797 120.500 -0.000 0.000 1.963 12 R HA 0.071 4.411 4.340 0.000 0.000 0.193 12 R C 2.369 178.668 176.300 -0.000 0.000 1.437 12 R CA 0.531 56.631 56.100 -0.000 0.000 1.176 12 R CB -0.538 29.762 30.300 -0.000 0.000 0.864 12 R HN 0.166 nan 8.270 nan 0.000 0.495 13 K N 0.151 120.551 120.400 -0.000 0.000 2.034 13 K HA -0.103 4.217 4.320 0.000 0.000 0.214 13 K C 0.720 177.320 176.600 -0.000 0.000 1.051 13 K CA 1.509 57.795 56.287 -0.000 0.000 0.931 13 K CB -0.792 31.707 32.500 -0.000 0.000 0.715 13 K HN 0.657 nan 8.250 nan 0.000 0.446 14 G N 0.133 108.932 108.800 -0.001 0.000 2.785 14 G HA2 -0.228 3.732 3.960 0.000 0.000 0.685 14 G HA3 -0.228 3.732 3.960 0.000 0.000 0.685 14 G C -1.065 173.834 174.900 -0.001 0.000 1.480 14 G CA -0.539 44.560 45.100 -0.001 0.000 0.915 14 G HN 0.100 nan 8.290 nan 0.000 0.576 15 R N 0.505 121.005 120.500 -0.001 0.000 2.539 15 R HA 0.372 4.712 4.340 0.000 0.000 0.275 15 R C 0.602 176.901 176.300 -0.001 0.000 1.077 15 R CA -0.358 55.741 56.100 -0.001 0.000 1.097 15 R CB 1.014 31.314 30.300 -0.001 0.000 1.018 15 R HN 0.790 nan 8.270 nan 0.000 0.483 16 E N 2.154 122.353 120.200 -0.001 0.000 2.156 16 E HA 0.092 4.442 4.350 0.000 0.000 0.279 16 E C -0.598 176.001 176.600 -0.001 0.000 0.965 16 E CA -0.693 55.706 56.400 -0.001 0.000 0.789 16 E CB 1.006 30.705 29.700 -0.001 0.000 1.098 16 E HN 0.056 nan 8.360 nan 0.000 0.397 17 K N 3.415 123.814 120.400 -0.001 0.000 2.382 17 K HA 0.015 4.335 4.320 0.000 0.000 0.275 17 K C 1.132 177.731 176.600 -0.002 0.000 1.009 17 K CA 0.149 56.435 56.287 -0.002 0.000 0.970 17 K CB 1.285 33.784 32.500 -0.002 0.000 0.934 17 K HN 0.532 nan 8.250 nan 0.000 0.479 18 V N 2.172 122.084 119.914 -0.003 0.000 2.222 18 V HA -0.051 4.069 4.120 0.000 0.000 0.240 18 V C 0.733 176.826 176.094 -0.003 0.000 1.040 18 V CA 1.067 63.365 62.300 -0.003 0.000 0.988 18 V CB -0.822 30.999 31.823 -0.004 0.000 0.633 18 V HN 1.097 nan 8.190 nan 0.000 0.452 19 R N 0.914 121.412 120.500 -0.003 0.000 1.181 19 R HA -0.110 4.230 4.340 0.000 0.000 0.422 19 R C -0.655 175.642 176.300 -0.004 0.000 1.335 19 R CA 0.642 56.740 56.100 -0.003 0.000 1.047 19 R CB -0.468 29.831 30.300 -0.002 0.000 3.189 19 R HN 0.952 nan 8.270 nan 0.000 0.504 20 K N 3.527 123.924 120.400 -0.005 0.000 2.295 20 K HA 0.507 4.827 4.320 0.000 0.000 0.239 20 K C -1.035 175.561 176.600 -0.006 0.000 0.991 20 K CA -0.934 55.349 56.287 -0.007 0.000 0.845 20 K CB 1.333 33.828 32.500 -0.010 0.000 1.197 20 K HN 0.333 nan 8.250 nan 0.000 0.441 21 K N 0.689 121.085 120.400 -0.007 0.000 2.258 21 K HA 0.142 4.462 4.320 0.000 0.000 0.284 21 K C -0.185 176.409 176.600 -0.011 0.000 1.051 21 K CA -0.247 56.036 56.287 -0.006 0.000 0.923 21 K CB 1.325 33.822 32.500 -0.005 0.000 1.046 21 K HN 0.617 nan 8.250 nan 0.000 0.474 22 S N 2.953 118.649 115.700 -0.008 0.000 2.560 22 S HA -0.041 4.429 4.470 0.000 0.000 0.323 22 S C 0.839 175.425 174.600 -0.022 0.000 1.191 22 S CA -0.085 58.107 58.200 -0.013 0.000 1.231 22 S CB -0.216 62.980 63.200 -0.005 0.000 1.224 22 S HN 0.563 nan 8.310 nan 0.000 0.545 23 K N 3.073 123.450 120.400 -0.038 0.000 2.520 23 K HA -0.025 4.295 4.320 0.000 0.000 0.197 23 K C -0.320 176.219 176.600 -0.101 0.000 1.044 23 K CA 0.654 56.902 56.287 -0.064 0.000 0.938 23 K CB 0.058 32.517 32.500 -0.068 0.000 0.767 23 K HN 0.481 nan 8.250 nan 0.000 0.481 24 V N 1.838 121.714 119.914 -0.063 0.000 2.674 24 V HA 0.110 4.230 4.120 0.000 0.000 0.279 24 V C -2.588 173.546 176.094 0.066 0.000 1.051 24 V CA -1.167 61.108 62.300 -0.043 0.000 0.912 24 V CB 1.922 33.710 31.823 -0.059 0.000 1.044 24 V HN 0.022 nan 8.190 nan 0.000 0.464 25 P HA 0.246 nan 4.420 nan 0.000 0.220 25 P C 0.675 177.919 177.300 -0.094 0.000 1.806 25 P CA -0.091 63.011 63.100 0.004 0.000 0.976 25 P CB 0.809 32.494 31.700 -0.025 0.000 1.952 26 A N 1.882 124.715 122.820 0.023 0.000 2.255 26 A HA 0.117 4.437 4.320 0.000 0.000 0.206 26 A C 0.959 178.460 177.584 -0.138 0.000 1.193 26 A CA 0.584 52.560 52.037 -0.101 0.000 0.794 26 A CB -0.547 18.468 19.000 0.024 0.000 0.794 26 A HN 0.362 nan 8.150 nan 0.000 0.481 27 L N -2.991 118.155 121.223 -0.128 0.000 8.004 27 L HA -0.169 4.171 4.340 0.000 0.000 0.053 27 L C 0.219 177.069 176.870 -0.032 0.000 1.592 27 L CA 1.146 55.933 54.840 -0.089 0.000 1.259 27 L CB -1.431 40.576 42.059 -0.087 0.000 3.057 27 L HN 0.404 nan 8.230 nan 0.000 1.251 28 K N 2.325 122.716 120.400 -0.015 0.000 2.972 28 K HA 0.236 4.556 4.320 0.000 0.000 0.257 28 K C 1.019 177.611 176.600 -0.013 0.000 1.118 28 K CA 0.804 57.089 56.287 -0.003 0.000 1.142 28 K CB -1.092 31.412 32.500 0.007 0.000 1.252 28 K HN 0.801 nan 8.250 nan 0.000 0.266 29 G N 0.943 109.731 108.800 -0.021 0.000 2.379 29 G HA2 -0.347 3.613 3.960 0.000 0.000 0.297 29 G HA3 -0.347 3.613 3.960 0.000 0.000 0.297 29 G C 0.235 175.107 174.900 -0.047 0.000 1.004 29 G CA 0.325 45.407 45.100 -0.031 0.000 0.921 29 G HN 0.626 nan 8.290 nan 0.000 0.511 30 A N -0.244 122.545 122.820 -0.050 0.000 2.388 30 A HA 0.711 5.031 4.320 0.000 0.000 0.257 30 A C 0.150 177.649 177.584 -0.143 0.000 1.095 30 A CA -0.410 51.592 52.037 -0.057 0.000 0.791 30 A CB 0.575 19.561 19.000 -0.024 0.000 1.029 30 A HN 0.181 nan 8.150 nan 0.000 0.489 31 P HA -0.030 nan 4.420 nan 0.000 0.214 31 P C -0.264 176.470 177.300 -0.943 0.000 1.163 31 P CA 1.408 64.186 63.100 -0.536 0.000 0.883 31 P CB 0.001 31.539 31.700 -0.270 0.000 0.788 32 F N -3.736 116.223 119.950 0.016 0.000 2.715 32 F HA 0.642 5.169 4.527 0.000 0.000 0.318 32 F C 0.180 175.983 175.800 0.005 0.000 1.141 32 F CA -1.113 56.897 58.000 0.017 0.000 0.950 32 F CB 1.181 40.193 39.000 0.019 0.000 1.374 32 F HN -0.512 nan 8.300 nan 0.000 0.477 33 R N 0.520 121.146 120.500 0.208 0.000 2.725 33 R HA 0.542 4.882 4.340 0.000 0.000 0.277 33 R C -1.327 175.033 176.300 0.100 0.000 0.987 33 R CA -0.787 55.368 56.100 0.092 0.000 0.901 33 R CB 2.220 32.505 30.300 -0.026 0.000 1.207 33 R HN 0.746 nan 8.270 nan 0.000 0.463 34 R N 1.295 121.845 120.500 0.083 0.000 2.536 34 R HA 0.774 5.114 4.340 0.000 0.000 0.279 34 R C -0.779 175.523 176.300 0.003 0.000 1.001 34 R CA -0.234 55.913 56.100 0.079 0.000 1.027 34 R CB 1.430 31.749 30.300 0.033 0.000 1.096 34 R HN 0.803 nan 8.270 nan 0.000 0.502 35 G N 0.765 109.559 108.800 -0.010 0.000 2.550 35 G HA2 0.432 4.392 3.960 0.000 0.000 0.293 35 G HA3 0.432 4.392 3.960 0.000 0.000 0.293 35 G C -1.872 173.006 174.900 -0.038 0.000 1.402 35 G CA -0.559 44.522 45.100 -0.033 0.000 0.784 35 G HN 0.480 nan 8.290 nan 0.000 0.482 36 V N -0.801 119.086 119.914 -0.046 0.000 2.864 36 V HA 0.469 4.589 4.120 0.000 0.000 0.314 36 V C -0.029 176.032 176.094 -0.056 0.000 1.073 36 V CA -0.730 61.540 62.300 -0.050 0.000 0.956 36 V CB 1.899 33.682 31.823 -0.067 0.000 1.023 36 V HN 0.995 nan 8.190 nan 0.000 0.435 37 C N 1.976 121.243 119.300 -0.054 0.000 2.499 37 C HA 0.315 4.775 4.460 0.000 0.000 0.386 37 C C 1.992 176.930 174.990 -0.086 0.000 1.293 37 C CA 0.294 59.279 59.018 -0.054 0.000 1.884 37 C CB 0.222 27.939 27.740 -0.037 0.000 2.509 37 C HN 1.077 nan 8.230 nan 0.000 0.566 38 T N 2.250 116.763 114.554 -0.069 0.000 2.814 38 T HA 0.056 4.406 4.350 0.000 0.000 0.254 38 T C 0.565 175.235 174.700 -0.048 0.000 1.037 38 T CA 1.261 63.315 62.100 -0.077 0.000 1.143 38 T CB 0.182 69.020 68.868 -0.051 0.000 0.866 38 T HN 0.518 nan 8.240 nan 0.000 0.431 39 V N 1.169 121.069 119.914 -0.023 0.000 2.914 39 V HA 0.657 4.777 4.120 0.000 0.000 0.314 39 V C -0.952 175.143 176.094 0.002 0.000 1.084 39 V CA -0.919 61.381 62.300 -0.001 0.000 0.963 39 V CB 2.264 34.092 31.823 0.008 0.000 1.025 39 V HN 0.059 nan 8.190 nan 0.000 0.432 40 V N 3.650 123.576 119.914 0.020 0.000 2.398 40 V HA 0.557 4.677 4.120 0.000 0.000 0.282 40 V C 0.059 176.187 176.094 0.055 0.000 1.014 40 V CA -0.394 61.921 62.300 0.026 0.000 0.838 40 V CB 1.215 33.058 31.823 0.034 0.000 1.018 40 V HN 0.895 nan 8.190 nan 0.000 0.432 41 R N 2.164 122.695 120.500 0.053 0.000 3.307 41 R HA 0.743 5.083 4.340 0.000 0.000 0.227 41 R C -0.695 175.652 176.300 0.079 0.000 1.645 41 R CA -0.336 55.801 56.100 0.061 0.000 1.015 41 R CB 2.128 32.456 30.300 0.047 0.000 1.832 41 R HN 0.529 nan 8.270 nan 0.000 0.533 42 T N 1.379 115.976 114.554 0.071 0.000 3.262 42 T HA 0.282 4.632 4.350 0.000 0.000 0.336 42 T C -0.211 174.529 174.700 0.068 0.000 0.911 42 T CA -0.584 61.565 62.100 0.080 0.000 1.154 42 T CB -0.186 68.725 68.868 0.073 0.000 1.007 42 T HN 0.408 nan 8.240 nan 0.000 0.488 43 V N 2.536 122.494 119.914 0.073 0.000 3.653 43 V HA 0.955 5.075 4.120 0.000 0.000 0.282 43 V C 0.420 176.545 176.094 0.051 0.000 0.993 43 V CA 0.014 62.347 62.300 0.056 0.000 0.986 43 V CB 0.884 32.738 31.823 0.051 0.000 1.249 43 V HN 0.992 nan 8.190 nan 0.000 0.423 44 T N -2.114 112.461 114.554 0.035 0.000 2.916 44 T HA 0.687 5.037 4.350 0.000 0.000 0.298 44 T C -2.774 171.935 174.700 0.015 0.000 1.031 44 T CA -1.580 60.537 62.100 0.029 0.000 0.993 44 T CB 1.349 70.231 68.868 0.024 0.000 1.045 44 T HN 0.752 nan 8.240 nan 0.000 0.454 45 P HA 0.230 nan 4.420 nan 0.000 0.271 45 P C 0.199 177.497 177.300 -0.004 0.000 1.233 45 P CA -0.525 62.573 63.100 -0.003 0.000 0.795 45 P CB 0.624 32.325 31.700 0.001 0.000 0.936 46 K N 0.591 120.984 120.400 -0.012 0.000 3.283 46 K HA 0.139 4.459 4.320 0.000 0.000 0.249 46 K C 1.569 178.165 176.600 -0.007 0.000 1.008 46 K CA -0.462 55.819 56.287 -0.010 0.000 1.687 46 K CB -0.141 32.349 32.500 -0.017 0.000 2.788 46 K HN 0.133 nan 8.250 nan 0.000 0.849 47 K N 0.173 120.568 120.400 -0.009 0.000 2.200 47 K HA -0.198 4.122 4.320 0.000 0.000 0.232 47 K C -1.190 175.408 176.600 -0.004 0.000 0.841 47 K CA 2.563 58.846 56.287 -0.006 0.000 1.002 47 K CB -0.913 31.582 32.500 -0.008 0.000 0.576 47 K HN 0.402 nan 8.250 nan 0.000 0.748 48 P HA 0.160 nan 4.420 nan 0.000 0.274 48 P C -0.890 176.410 177.300 0.001 0.000 1.352 48 P CA 0.190 63.290 63.100 -0.001 0.000 0.947 48 P CB 0.203 31.902 31.700 -0.001 0.000 1.437 49 N N -0.372 118.328 118.700 -0.000 0.000 2.448 49 N HA 0.437 5.177 4.740 0.000 0.000 0.274 49 N C -0.609 174.905 175.510 0.006 0.000 1.239 49 N CA -0.370 52.681 53.050 0.003 0.000 0.982 49 N CB 0.596 39.083 38.487 -0.000 0.000 1.199 49 N HN -0.168 nan 8.380 nan 0.000 0.576 50 S N -0.592 115.114 115.700 0.011 0.000 2.563 50 S HA 0.701 5.171 4.470 0.000 0.000 0.279 50 S C -1.699 172.914 174.600 0.022 0.000 1.155 50 S CA -0.228 57.981 58.200 0.015 0.000 0.928 50 S CB 0.911 64.119 63.200 0.013 0.000 1.107 50 S HN 0.834 nan 8.310 nan 0.000 0.462 51 A N 3.386 126.222 122.820 0.027 0.000 2.462 51 A HA 0.580 4.900 4.320 0.000 0.000 0.299 51 A C -2.339 175.271 177.584 0.044 0.000 1.047 51 A CA -0.646 51.414 52.037 0.037 0.000 0.581 51 A CB 0.213 19.240 19.000 0.046 0.000 1.466 51 A HN 0.839 nan 8.150 nan 0.000 0.616 52 L N 1.042 122.300 121.223 0.058 0.000 2.470 52 L HA 0.382 4.722 4.340 0.000 0.000 0.253 52 L C -0.532 176.399 176.870 0.100 0.000 1.163 52 L CA -0.591 54.289 54.840 0.067 0.000 0.932 52 L CB 1.086 43.177 42.059 0.053 0.000 1.213 52 L HN 0.686 nan 8.230 nan 0.000 0.485 53 R N 1.471 122.047 120.500 0.127 0.000 2.401 53 R HA 0.153 4.493 4.340 0.000 0.000 0.299 53 R C -0.223 176.204 176.300 0.211 0.000 1.064 53 R CA -0.274 55.957 56.100 0.219 0.000 1.000 53 R CB 0.270 30.725 30.300 0.259 0.000 0.973 53 R HN 0.119 nan 8.270 nan 0.000 0.438 54 K N 1.802 122.321 120.400 0.199 0.000 2.338 54 K HA 0.252 4.572 4.320 0.000 0.000 0.290 54 K C -0.614 176.024 176.600 0.065 0.000 1.069 54 K CA 0.047 56.422 56.287 0.145 0.000 0.941 54 K CB 0.707 33.327 32.500 0.201 0.000 1.023 54 K HN 0.220 nan 8.250 nan 0.000 0.477 55 V N 1.330 121.291 119.914 0.078 0.000 3.040 55 V HA 0.835 4.955 4.120 0.000 0.000 0.312 55 V C -1.046 175.048 176.094 0.001 0.000 1.115 55 V CA -1.091 61.241 62.300 0.053 0.000 0.998 55 V CB 2.239 34.136 31.823 0.124 0.000 1.042 55 V HN 0.729 nan 8.190 nan 0.000 0.433 56 A N 2.564 125.373 122.820 -0.019 0.000 2.381 56 A HA 0.692 5.012 4.320 0.000 0.000 0.299 56 A C -0.721 176.861 177.584 -0.004 0.000 1.049 56 A CA -0.756 51.264 52.037 -0.027 0.000 0.715 56 A CB 1.142 20.096 19.000 -0.076 0.000 1.222 56 A HN 0.748 nan 8.150 nan 0.000 0.428 57 K N 1.164 121.565 120.400 0.002 0.000 2.368 57 K HA 0.451 4.771 4.320 0.000 0.000 0.282 57 K C -0.705 175.887 176.600 -0.013 0.000 1.035 57 K CA -0.056 56.234 56.287 0.005 0.000 0.973 57 K CB 1.105 33.610 32.500 0.008 0.000 0.957 57 K HN 0.409 nan 8.250 nan 0.000 0.474 58 V N 3.275 123.179 119.914 -0.017 0.000 2.495 58 V HA 0.273 4.393 4.120 0.000 0.000 0.298 58 V C -0.222 175.853 176.094 -0.031 0.000 1.031 58 V CA -0.995 61.285 62.300 -0.033 0.000 0.871 58 V CB 1.531 33.329 31.823 -0.042 0.000 0.988 58 V HN 0.612 nan 8.190 nan 0.000 0.432 59 R N 4.434 124.913 120.500 -0.035 0.000 2.272 59 R HA 0.370 4.710 4.340 0.000 0.000 0.334 59 R C -0.372 175.915 176.300 -0.022 0.000 1.117 59 R CA -0.192 55.894 56.100 -0.025 0.000 0.966 59 R CB -0.263 30.012 30.300 -0.041 0.000 1.049 59 R HN 0.534 nan 8.270 nan 0.000 0.477 60 L N 2.280 123.500 121.223 -0.005 0.000 2.470 60 L HA 0.116 4.456 4.340 0.000 0.000 0.243 60 L C 1.933 178.808 176.870 0.008 0.000 1.227 60 L CA 0.643 55.475 54.840 -0.013 0.000 0.824 60 L CB 0.385 42.424 42.059 -0.034 0.000 1.175 60 L HN 0.863 nan 8.230 nan 0.000 0.503 61 T N -3.272 111.284 114.554 0.003 0.000 2.821 61 T HA -0.088 4.262 4.350 0.000 0.000 0.267 61 T C 1.116 175.840 174.700 0.040 0.000 1.046 61 T CA 1.006 63.111 62.100 0.008 0.000 1.139 61 T CB -0.404 68.466 68.868 0.003 0.000 0.871 61 T HN 0.529 nan 8.240 nan 0.000 0.454 62 S N 1.184 116.936 115.700 0.086 0.000 3.033 62 S HA 0.463 4.933 4.470 0.000 0.000 0.258 62 S C 1.792 176.496 174.600 0.174 0.000 1.207 62 S CA -0.131 58.171 58.200 0.170 0.000 1.248 62 S CB -1.075 62.291 63.200 0.277 0.000 0.932 62 S HN 0.994 nan 8.310 nan 0.000 0.472 63 G N 0.116 108.955 108.800 0.065 0.000 2.216 63 G HA2 -0.405 3.555 3.960 0.000 0.000 0.269 63 G HA3 -0.405 3.555 3.960 0.000 0.000 0.269 63 G C 0.330 175.220 174.900 -0.017 0.000 0.981 63 G CA 1.021 46.118 45.100 -0.004 0.000 0.658 63 G HN 0.602 nan 8.290 nan 0.000 0.539 64 Y N 0.059 120.335 120.300 -0.040 0.000 2.837 64 Y HA 0.450 5.000 4.550 0.000 0.000 0.498 64 Y C 1.235 177.107 175.900 -0.047 0.000 1.430 64 Y CA 1.129 59.203 58.100 -0.043 0.000 2.159 64 Y CB 0.259 38.683 38.460 -0.061 0.000 1.806 64 Y HN 0.441 nan 8.280 nan 0.000 0.672 65 E N -0.291 120.034 120.200 0.208 0.000 4.021 65 E HA 0.426 4.776 4.350 0.000 0.000 0.369 65 E C -2.369 174.278 176.600 0.078 0.000 1.087 65 E CA -0.355 56.093 56.400 0.079 0.000 0.852 65 E CB 0.079 29.805 29.700 0.044 0.000 1.204 65 E HN 0.379 nan 8.360 nan 0.000 0.536 66 V N 0.301 120.229 119.914 0.022 0.000 3.012 66 V HA 0.739 4.859 4.120 0.000 0.000 0.307 66 V C 0.106 176.236 176.094 0.059 0.000 1.166 66 V CA -0.447 61.888 62.300 0.058 0.000 0.974 66 V CB 1.465 33.314 31.823 0.043 0.000 1.040 66 V HN 0.724 nan 8.190 nan 0.000 0.428 67 T N 0.852 115.460 114.554 0.091 0.000 2.870 67 T HA 0.732 5.082 4.350 0.000 0.000 0.300 67 T C 0.114 174.881 174.700 0.113 0.000 0.989 67 T CA 0.384 62.531 62.100 0.079 0.000 1.139 67 T CB 0.895 69.805 68.868 0.069 0.000 0.920 67 T HN 1.861 nan 8.240 nan 0.000 0.537 68 A N 2.664 125.533 122.820 0.082 0.000 2.454 68 A HA 0.656 4.976 4.320 0.000 0.000 0.302 68 A C -1.264 176.368 177.584 0.080 0.000 1.079 68 A CA -1.019 51.074 52.037 0.093 0.000 0.731 68 A CB 1.226 20.274 19.000 0.081 0.000 1.299 68 A HN 0.826 nan 8.150 nan 0.000 0.413 69 Y N 0.823 121.049 120.300 -0.125 0.000 2.310 69 Y HA 0.591 5.141 4.550 0.000 0.000 0.326 69 Y C -0.656 175.238 175.900 -0.010 0.000 1.151 69 Y CA -0.854 57.168 58.100 -0.130 0.000 1.195 69 Y CB 0.962 39.208 38.460 -0.357 0.000 1.210 69 Y HN 0.440 nan 8.280 nan 0.000 0.483 70 I N 8.707 128.791 120.570 -0.810 0.000 2.330 70 I HA 0.349 4.519 4.170 0.000 0.000 0.286 70 I C -2.190 173.425 176.117 -0.837 0.000 1.025 70 I CA -2.364 58.574 61.300 -0.602 0.000 1.197 70 I CB 0.909 38.682 38.000 -0.379 0.000 1.358 70 I HN 0.525 nan 8.210 nan 0.000 0.467 71 P HA 0.398 nan 4.420 nan 0.000 0.274 71 P C 0.554 177.882 177.300 0.047 0.000 1.260 71 P CA 0.154 63.173 63.100 -0.135 0.000 0.793 71 P CB 0.519 32.084 31.700 -0.226 0.000 1.048 72 G N 0.016 109.030 108.800 0.357 0.000 2.553 72 G HA2 -0.183 3.777 3.960 0.000 0.000 0.242 72 G HA3 -0.183 3.777 3.960 0.000 0.000 0.242 72 G C -1.163 173.849 174.900 0.186 0.000 1.277 72 G CA -0.430 44.916 45.100 0.411 0.000 0.910 72 G HN 0.566 nan 8.290 nan 0.000 0.576 73 E N 0.535 120.806 120.200 0.118 0.000 2.216 73 E HA 0.529 4.879 4.350 0.000 0.000 0.260 73 E C 0.368 176.989 176.600 0.036 0.000 0.880 73 E CA -0.034 56.403 56.400 0.062 0.000 0.765 73 E CB 1.241 30.958 29.700 0.030 0.000 1.174 73 E HN 2.173 nan 8.360 nan 0.000 0.417 74 G N 3.083 111.887 108.800 0.006 0.000 2.819 74 G HA2 -0.194 3.766 3.960 0.000 0.000 0.682 74 G HA3 -0.194 3.766 3.960 0.000 0.000 0.682 74 G C -0.426 174.466 174.900 -0.013 0.000 1.481 74 G CA 0.011 45.067 45.100 -0.073 0.000 0.904 74 G HN 0.830 nan 8.290 nan 0.000 0.563 75 H N -0.999 118.072 119.070 0.001 0.000 3.234 75 H HA 0.675 5.231 4.556 0.000 0.000 0.280 75 H C -0.192 175.137 175.328 0.002 0.000 1.601 75 H CA -0.199 55.848 56.048 -0.002 0.000 1.198 75 H CB 1.072 30.824 29.762 -0.017 0.000 1.840 75 H HN 1.159 nan 8.280 nan 0.000 0.681 76 N N 0.863 119.772 118.700 0.348 0.000 2.639 76 N HA 0.199 4.939 4.740 0.000 0.000 0.265 76 N C -1.524 174.103 175.510 0.196 0.000 1.689 76 N CA -0.292 52.887 53.050 0.215 0.000 0.813 76 N CB 0.084 38.632 38.487 0.101 0.000 1.353 76 N HN 0.471 nan 8.380 nan 0.000 0.510 77 L N 0.765 122.155 121.223 0.278 0.000 2.343 77 L HA 0.473 4.813 4.340 0.000 0.000 0.278 77 L C -0.019 176.895 176.870 0.073 0.000 0.996 77 L CA -0.405 54.463 54.840 0.046 0.000 0.831 77 L CB 1.906 43.845 42.059 -0.201 0.000 1.232 77 L HN 0.126 nan 8.230 nan 0.000 0.413 78 Q N 0.799 120.641 119.800 0.069 0.000 2.576 78 Q HA 0.232 4.572 4.340 0.000 0.000 0.249 78 Q C 0.407 176.463 176.000 0.093 0.000 1.041 78 Q CA -0.742 55.112 55.803 0.085 0.000 0.928 78 Q CB 1.927 30.717 28.738 0.087 0.000 1.302 78 Q HN 0.485 nan 8.270 nan 0.000 0.504 79 E N -0.363 119.922 120.200 0.142 0.000 2.396 79 E HA -0.200 4.150 4.350 0.000 0.000 0.200 79 E C 0.098 176.760 176.600 0.103 0.000 1.023 79 E CA 1.065 57.554 56.400 0.149 0.000 0.857 79 E CB 0.207 30.042 29.700 0.225 0.000 0.775 79 E HN 0.414 nan 8.360 nan 0.000 0.525 80 H N -1.958 117.114 119.070 0.002 0.000 3.052 80 H HA 0.261 4.817 4.556 0.000 0.000 0.257 80 H C -0.505 174.820 175.328 -0.006 0.000 1.193 80 H CA -0.316 55.729 56.048 -0.004 0.000 1.072 80 H CB 0.870 30.630 29.762 -0.004 0.000 1.685 80 H HN -0.138 nan 8.280 nan 0.000 0.630 81 S N 1.124 116.877 115.700 0.088 0.000 2.549 81 S HA 0.162 4.632 4.470 0.000 0.000 0.283 81 S C 0.813 175.428 174.600 0.026 0.000 1.320 81 S CA -0.405 57.828 58.200 0.054 0.000 1.058 81 S CB 1.131 64.356 63.200 0.041 0.000 0.882 81 S HN 0.052 nan 8.310 nan 0.000 0.498 82 V N 3.233 123.161 119.914 0.024 0.000 3.697 82 V HA 0.573 4.693 4.120 0.000 0.000 0.285 82 V C 0.562 176.707 176.094 0.085 0.000 1.041 82 V CA -0.129 62.171 62.300 -0.000 0.000 1.045 82 V CB 1.004 32.775 31.823 -0.088 0.000 1.227 82 V HN 0.708 nan 8.190 nan 0.000 0.448 83 V N 0.589 120.608 119.914 0.176 0.000 2.852 83 V HA 0.318 4.438 4.120 0.000 0.000 0.256 83 V C -1.855 174.422 176.094 0.305 0.000 1.816 83 V CA -0.506 61.936 62.300 0.236 0.000 0.898 83 V CB 1.736 33.603 31.823 0.074 0.000 1.373 83 V HN 0.783 nan 8.190 nan 0.000 0.447 84 L N 4.973 126.313 121.223 0.195 0.000 2.334 84 L HA 0.829 5.169 4.340 0.000 0.000 0.273 84 L C -1.073 175.835 176.870 0.064 0.000 1.013 84 L CA -0.535 54.383 54.840 0.130 0.000 0.816 84 L CB 1.682 43.719 42.059 -0.035 0.000 1.278 84 L HN 0.688 nan 8.230 nan 0.000 0.431 85 I N 3.753 124.396 120.570 0.123 0.000 2.474 85 I HA 0.441 4.611 4.170 0.000 0.000 0.294 85 I C 0.554 176.863 176.117 0.319 0.000 1.005 85 I CA -0.006 61.384 61.300 0.151 0.000 1.113 85 I CB 1.684 39.711 38.000 0.046 0.000 1.289 85 I HN 0.655 nan 8.210 nan 0.000 0.436 86 R N 3.709 124.420 120.500 0.350 0.000 2.140 86 R HA 0.373 4.713 4.340 0.000 0.000 0.200 86 R C 0.203 176.677 176.300 0.290 0.000 1.069 86 R CA 0.747 57.133 56.100 0.476 0.000 1.088 86 R CB 0.417 30.955 30.300 0.396 0.000 1.012 86 R HN 0.859 nan 8.270 nan 0.000 0.500 87 G N 0.223 109.212 108.800 0.315 0.000 2.894 87 G HA2 -0.018 3.942 3.960 0.000 0.000 0.263 87 G HA3 -0.018 3.942 3.960 0.000 0.000 0.263 87 G C -0.435 174.533 174.900 0.114 0.000 1.013 87 G CA -0.186 45.054 45.100 0.232 0.000 1.226 87 G HN 0.639 nan 8.290 nan 0.000 0.563 88 G N 0.603 109.507 108.800 0.174 0.000 2.706 88 G HA2 0.896 4.856 3.960 0.000 0.000 0.297 88 G HA3 0.896 4.856 3.960 0.000 0.000 0.297 88 G C 0.141 175.082 174.900 0.068 0.000 1.403 88 G CA -0.166 45.008 45.100 0.123 0.000 0.954 88 G HN 0.887 nan 8.290 nan 0.000 0.500 89 R N -0.608 119.863 120.500 -0.048 0.000 2.983 89 R HA 0.676 5.016 4.340 0.000 0.000 0.241 89 R C -0.593 175.657 176.300 -0.083 0.000 1.202 89 R CA -0.553 55.477 56.100 -0.118 0.000 1.080 89 R CB 0.103 30.328 30.300 -0.126 0.000 1.019 89 R HN 0.288 nan 8.270 nan 0.000 0.527 90 V N 0.362 120.200 119.914 -0.128 0.000 2.595 90 V HA 0.118 4.238 4.120 0.000 0.000 0.269 90 V C -0.429 175.596 176.094 -0.115 0.000 0.982 90 V CA -0.868 61.342 62.300 -0.149 0.000 0.873 90 V CB 1.281 32.918 31.823 -0.310 0.000 1.051 90 V HN 0.751 nan 8.190 nan 0.000 0.466 91 K N 2.062 122.417 120.400 -0.076 0.000 3.218 91 K HA -0.084 4.236 4.320 0.000 0.000 0.267 91 K C 0.479 177.044 176.600 -0.058 0.000 0.733 91 K CA 1.429 57.682 56.287 -0.057 0.000 1.001 91 K CB -0.498 31.979 32.500 -0.039 0.000 0.930 91 K HN 0.696 nan 8.250 nan 0.000 0.431 92 D N -1.467 118.887 120.400 -0.076 0.000 2.006 92 D HA 0.115 4.755 4.640 0.000 0.000 0.470 92 D C -0.821 175.440 176.300 -0.065 0.000 0.943 92 D CA -0.003 53.957 54.000 -0.067 0.000 0.970 92 D CB 0.479 41.231 40.800 -0.079 0.000 1.599 92 D HN 0.200 nan 8.370 nan 0.000 0.516 93 L N 2.116 123.288 121.223 -0.085 0.000 2.445 93 L HA 0.512 4.852 4.340 0.000 0.000 0.252 93 L C -2.390 174.449 176.870 -0.051 0.000 1.105 93 L CA -1.697 53.106 54.840 -0.061 0.000 0.943 93 L CB 1.138 43.154 42.059 -0.071 0.000 1.277 93 L HN -0.251 nan 8.230 nan 0.000 0.465 94 P HA 0.001 nan 4.420 nan 0.000 0.259 94 P C 0.982 178.270 177.300 -0.020 0.000 1.163 94 P CA 1.146 64.229 63.100 -0.029 0.000 0.760 94 P CB 0.880 32.569 31.700 -0.018 0.000 0.762 95 G N 1.366 110.154 108.800 -0.020 0.000 2.799 95 G HA2 -0.185 3.775 3.960 0.000 0.000 0.200 95 G HA3 -0.185 3.775 3.960 0.000 0.000 0.200 95 G C -0.190 174.708 174.900 -0.003 0.000 1.206 95 G CA -0.234 44.865 45.100 -0.001 0.000 0.827 95 G HN 0.528 nan 8.290 nan 0.000 0.511 96 V N 1.976 121.873 119.914 -0.029 0.000 2.461 96 V HA 0.615 4.735 4.120 0.000 0.000 0.275 96 V C 1.110 177.134 176.094 -0.116 0.000 1.047 96 V CA 0.325 62.603 62.300 -0.037 0.000 0.955 96 V CB 1.267 33.060 31.823 -0.051 0.000 0.988 96 V HN 0.474 nan 8.190 nan 0.000 0.471 97 R N 2.658 123.065 120.500 -0.154 0.000 2.538 97 R HA 0.307 4.647 4.340 0.000 0.000 0.372 97 R C -1.149 174.717 176.300 -0.723 0.000 0.950 97 R CA -0.063 55.778 56.100 -0.432 0.000 1.168 97 R CB 0.820 30.790 30.300 -0.550 0.000 1.542 97 R HN 0.710 nan 8.270 nan 0.000 0.536 98 Y N -1.174 119.092 120.300 -0.058 0.000 2.562 98 Y HA 0.403 4.953 4.550 0.000 0.000 0.345 98 Y C -0.258 175.616 175.900 -0.044 0.000 1.045 98 Y CA -1.130 56.965 58.100 -0.010 0.000 1.028 98 Y CB 1.370 39.832 38.460 0.004 0.000 1.297 98 Y HN -0.093 nan 8.280 nan 0.000 0.463 99 H N 1.027 120.229 119.070 0.220 0.000 2.499 99 H HA 0.562 5.118 4.556 0.000 0.000 0.340 99 H C -0.710 174.686 175.328 0.113 0.000 1.148 99 H CA -0.640 55.507 56.048 0.166 0.000 1.215 99 H CB 1.426 31.264 29.762 0.127 0.000 1.529 99 H HN 0.517 nan 8.280 nan 0.000 0.510 100 I N 2.829 123.501 120.570 0.170 0.000 2.441 100 I HA 0.040 4.210 4.170 0.000 0.000 0.287 100 I C -0.284 175.848 176.117 0.025 0.000 1.049 100 I CA -0.490 60.848 61.300 0.063 0.000 1.381 100 I CB 0.909 38.897 38.000 -0.020 0.000 1.409 100 I HN 0.251 nan 8.210 nan 0.000 0.523 101 V N 7.502 127.406 119.914 -0.017 0.000 2.415 101 V HA 0.157 4.277 4.120 0.000 0.000 0.267 101 V C 0.669 176.688 176.094 -0.126 0.000 1.042 101 V CA -0.566 61.672 62.300 -0.103 0.000 1.000 101 V CB 0.154 31.849 31.823 -0.214 0.000 1.015 101 V HN 0.558 nan 8.190 nan 0.000 0.478 102 R N 3.490 123.918 120.500 -0.120 0.000 2.442 102 R HA 0.406 4.746 4.340 0.000 0.000 0.291 102 R C 1.229 177.468 176.300 -0.101 0.000 1.069 102 R CA 0.725 56.770 56.100 -0.092 0.000 1.022 102 R CB 0.613 30.874 30.300 -0.065 0.000 0.976 102 R HN 1.138 nan 8.270 nan 0.000 0.443 103 G N 1.091 109.838 108.800 -0.088 0.000 2.131 103 G HA2 -0.228 3.732 3.960 0.000 0.000 0.223 103 G HA3 -0.228 3.732 3.960 0.000 0.000 0.223 103 G C -0.394 174.409 174.900 -0.162 0.000 0.990 103 G CA 0.035 45.078 45.100 -0.095 0.000 0.671 103 G HN 0.424 nan 8.290 nan 0.000 0.521 104 V N -0.038 119.737 119.914 -0.232 0.000 2.656 104 V HA 0.778 4.898 4.120 0.000 0.000 0.307 104 V C 0.823 176.715 176.094 -0.338 0.000 1.051 104 V CA -0.727 61.305 62.300 -0.446 0.000 0.893 104 V CB 0.824 32.193 31.823 -0.757 0.000 0.999 104 V HN 0.707 nan 8.190 nan 0.000 0.426 105 Y N 1.166 121.445 120.300 -0.036 0.000 2.909 105 Y HA -0.327 4.223 4.550 0.000 0.000 0.465 105 Y C 1.119 177.009 175.900 -0.018 0.000 1.206 105 Y CA 0.547 58.632 58.100 -0.025 0.000 2.474 105 Y CB -0.882 37.562 38.460 -0.027 0.000 1.242 105 Y HN 0.647 nan 8.280 nan 0.000 0.634 106 D N 1.350 121.864 120.400 0.190 0.000 2.387 106 D HA 0.257 4.897 4.640 0.000 0.000 0.257 106 D C 0.034 176.370 176.300 0.061 0.000 1.198 106 D CA 1.234 55.291 54.000 0.094 0.000 0.945 106 D CB -0.610 40.234 40.800 0.074 0.000 0.907 106 D HN 0.596 nan 8.370 nan 0.000 0.518 107 A N 0.519 123.366 122.820 0.045 0.000 2.316 107 A HA 0.643 4.963 4.320 0.000 0.000 0.324 107 A C 0.607 178.193 177.584 0.003 0.000 1.375 107 A CA -0.664 51.380 52.037 0.011 0.000 0.882 107 A CB 0.552 19.542 19.000 -0.017 0.000 1.152 107 A HN 0.151 nan 8.150 nan 0.000 0.512 108 A N 2.057 124.891 122.820 0.023 0.000 2.504 108 A HA 0.516 4.836 4.320 0.000 0.000 0.242 108 A C 1.134 178.728 177.584 0.017 0.000 1.100 108 A CA 0.547 52.597 52.037 0.022 0.000 0.786 108 A CB -0.216 18.806 19.000 0.037 0.000 1.050 108 A HN 1.531 nan 8.150 nan 0.000 0.512 109 G N -1.444 107.366 108.800 0.017 0.000 2.489 109 G HA2 0.456 4.416 3.960 0.000 0.000 0.271 109 G HA3 0.456 4.416 3.960 0.000 0.000 0.271 109 G C -0.289 174.643 174.900 0.054 0.000 1.427 109 G CA -0.056 45.062 45.100 0.029 0.000 1.057 109 G HN 1.015 nan 8.290 nan 0.000 0.532 110 V N 0.314 120.274 119.914 0.075 0.000 2.407 110 V HA 0.289 4.409 4.120 0.000 0.000 0.278 110 V C 0.503 176.618 176.094 0.036 0.000 1.037 110 V CA -0.841 61.505 62.300 0.076 0.000 0.900 110 V CB 1.129 33.022 31.823 0.117 0.000 0.983 110 V HN 0.686 nan 8.190 nan 0.000 0.459 111 K N 3.328 123.743 120.400 0.024 0.000 2.412 111 K HA 0.096 4.416 4.320 0.000 0.000 0.281 111 K C 0.246 176.844 176.600 -0.002 0.000 1.027 111 K CA 0.180 56.473 56.287 0.009 0.000 0.989 111 K CB 0.081 32.584 32.500 0.006 0.000 0.935 111 K HN 0.804 nan 8.250 nan 0.000 0.475 112 D N 0.956 121.353 120.400 -0.005 0.000 3.076 112 D HA -0.203 4.437 4.640 0.000 0.000 0.218 112 D C -0.517 175.770 176.300 -0.023 0.000 1.156 112 D CA 0.968 54.960 54.000 -0.013 0.000 0.921 112 D CB -0.639 40.153 40.800 -0.013 0.000 1.113 112 D HN 0.589 nan 8.370 nan 0.000 0.418 113 R N 0.384 120.868 120.500 -0.026 0.000 2.410 113 R HA 0.378 4.718 4.340 0.000 0.000 0.288 113 R C 1.016 177.289 176.300 -0.044 0.000 1.051 113 R CA -0.025 56.044 56.100 -0.052 0.000 1.021 113 R CB 0.644 30.898 30.300 -0.077 0.000 1.032 113 R HN -0.012 nan 8.270 nan 0.000 0.481 114 K N 1.411 121.777 120.400 -0.056 0.000 2.511 114 K HA 0.146 4.466 4.320 0.000 0.000 0.206 114 K C 0.684 177.259 176.600 -0.043 0.000 1.333 114 K CA -0.351 55.913 56.287 -0.039 0.000 0.957 114 K CB 0.445 32.926 32.500 -0.031 0.000 1.172 114 K HN 0.306 nan 8.250 nan 0.000 0.547 115 K N 1.739 122.099 120.400 -0.066 0.000 3.045 115 K HA 0.091 4.411 4.320 0.000 0.000 0.355 115 K C 0.401 176.973 176.600 -0.046 0.000 1.033 115 K CA 0.580 56.831 56.287 -0.061 0.000 1.253 115 K CB -0.466 31.985 32.500 -0.082 0.000 1.198 115 K HN 0.052 nan 8.250 nan 0.000 0.487 116 S N 1.443 117.118 115.700 -0.041 0.000 2.515 116 S HA 0.138 4.608 4.470 0.000 0.000 0.285 116 S C 0.741 175.372 174.600 0.051 0.000 1.265 116 S CA -0.039 58.170 58.200 0.015 0.000 1.079 116 S CB 0.579 63.809 63.200 0.051 0.000 0.877 116 S HN 0.326 nan 8.310 nan 0.000 0.493 117 R N 1.278 121.818 120.500 0.068 0.000 2.469 117 R HA 0.140 4.480 4.340 0.000 0.000 0.250 117 R C 2.250 178.606 176.300 0.094 0.000 0.909 117 R CA 0.476 56.630 56.100 0.090 0.000 1.050 117 R CB -0.171 30.152 30.300 0.039 0.000 1.256 117 R HN 0.670 nan 8.270 nan 0.000 0.550 118 S N 1.954 117.694 115.700 0.068 0.000 2.414 118 S HA -0.169 4.301 4.470 0.000 0.000 0.225 118 S C 0.519 175.145 174.600 0.044 0.000 1.041 118 S CA 1.306 59.530 58.200 0.040 0.000 1.114 118 S CB -0.100 63.119 63.200 0.032 0.000 1.064 118 S HN 0.172 nan 8.310 nan 0.000 0.420 119 K N 0.330 120.774 120.400 0.074 0.000 2.524 119 K HA 0.024 4.344 4.320 0.000 0.000 0.279 119 K C -0.132 176.579 176.600 0.186 0.000 0.993 119 K CA 0.688 56.986 56.287 0.019 0.000 1.030 119 K CB -0.172 32.378 32.500 0.083 0.000 0.891 119 K HN 0.634 nan 8.250 nan 0.000 0.488 120 Y N -0.606 119.680 120.300 -0.023 0.000 4.936 120 Y HA -0.224 4.326 4.550 0.000 0.000 0.266 120 Y C 1.078 176.962 175.900 -0.026 0.000 0.909 120 Y CA 0.698 58.787 58.100 -0.019 0.000 1.828 120 Y CB -2.145 36.310 38.460 -0.009 0.000 1.283 120 Y HN 1.065 nan 8.280 nan 0.000 0.511 121 G N 1.433 110.272 108.800 0.065 0.000 2.441 121 G HA2 -0.217 3.743 3.960 0.000 0.000 0.298 121 G HA3 -0.217 3.743 3.960 0.000 0.000 0.298 121 G C 0.082 174.998 174.900 0.027 0.000 0.949 121 G CA 1.044 46.153 45.100 0.014 0.000 1.072 121 G HN 0.516 nan 8.290 nan 0.000 0.512 122 T N 1.375 115.957 114.554 0.047 0.000 2.829 122 T HA 0.448 4.798 4.350 0.000 0.000 0.282 122 T C 0.697 175.405 174.700 0.013 0.000 0.990 122 T CA -0.741 61.376 62.100 0.028 0.000 1.028 122 T CB 1.462 70.349 68.868 0.030 0.000 0.951 122 T HN 0.233 nan 8.240 nan 0.000 0.460 123 K N 1.968 122.371 120.400 0.004 0.000 2.319 123 K HA 0.134 4.454 4.320 0.000 0.000 0.265 123 K C 0.326 176.926 176.600 0.000 0.000 1.000 123 K CA -0.475 55.812 56.287 -0.000 0.000 0.943 123 K CB 0.559 33.057 32.500 -0.003 0.000 0.950 123 K HN 0.394 nan 8.250 nan 0.000 0.485 124 K N 3.912 124.312 120.400 -0.001 0.000 2.378 124 K HA 0.076 4.396 4.320 0.000 0.000 0.288 124 K C -2.039 174.559 176.600 -0.003 0.000 1.057 124 K CA -0.925 55.361 56.287 -0.002 0.000 0.971 124 K CB 0.070 32.569 32.500 -0.002 0.000 0.975 124 K HN 0.304 nan 8.250 nan 0.000 0.475 125 P HA 0.218 nan 4.420 nan 0.000 0.279 125 P C -1.214 176.083 177.300 -0.004 0.000 1.252 125 P CA -0.673 62.425 63.100 -0.004 0.000 0.811 125 P CB 0.989 32.686 31.700 -0.005 0.000 1.035 126 K N 1.161 121.559 120.400 -0.004 0.000 2.218 126 K HA 0.108 4.428 4.320 0.000 0.000 0.276 126 K C 1.022 177.620 176.600 -0.004 0.000 1.022 126 K CA 0.206 56.490 56.287 -0.003 0.000 0.946 126 K CB 0.418 32.917 32.500 -0.003 0.000 1.000 126 K HN 0.245 nan 8.250 nan 0.000 0.468 127 E N 2.756 122.954 120.200 -0.004 0.000 2.190 127 E HA 0.045 4.395 4.350 0.000 0.000 0.191 127 E C -0.194 176.404 176.600 -0.004 0.000 0.978 127 E CA 0.906 57.303 56.400 -0.004 0.000 0.839 127 E CB -0.145 29.552 29.700 -0.004 0.000 0.787 127 E HN 0.718 nan 8.360 nan 0.000 0.473 128 A N 0.750 123.569 122.820 -0.003 0.000 2.301 128 A HA 0.040 4.360 4.320 0.000 0.000 0.283 128 A C 0.299 177.882 177.584 -0.003 0.000 1.419 128 A CA 0.731 52.767 52.037 -0.003 0.000 0.730 128 A CB -1.719 17.279 19.000 -0.003 0.000 1.161 128 A HN 0.487 nan 8.150 nan 0.000 0.356 129 A N 0.000 122.819 122.820 -0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486