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 1vov_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -2.333 112.220 114.554 -0.001 0.000 2.430 6 T HA 0.297 4.647 4.350 0.000 0.000 0.149 6 T C 0.989 175.688 174.700 -0.001 0.000 0.772 6 T CA -0.268 61.832 62.100 -0.001 0.000 0.802 6 T CB 0.198 69.066 68.868 -0.001 0.000 2.639 6 T HN -0.064 nan 8.240 nan 0.000 0.360 7 I N 1.698 122.268 120.570 -0.001 0.000 2.703 7 I HA 0.314 4.484 4.170 0.000 0.000 0.259 7 I C 0.064 176.181 176.117 -0.000 0.000 1.151 7 I CA 0.896 62.195 61.300 -0.001 0.000 1.470 7 I CB -1.330 36.670 38.000 -0.001 0.000 1.112 7 I HN 0.485 nan 8.210 nan 0.000 0.437 8 N N 0.782 119.482 118.700 -0.000 0.000 2.673 8 N HA 0.209 4.949 4.740 0.000 0.000 0.265 8 N C -0.109 175.401 175.510 -0.000 0.000 1.709 8 N CA -0.059 52.991 53.050 -0.000 0.000 0.792 8 N CB 0.524 39.010 38.487 -0.000 0.000 1.286 8 N HN 0.293 nan 8.380 nan 0.000 0.506 9 Q N -1.171 118.629 119.800 -0.000 0.000 1.720 9 Q HA 0.161 4.501 4.340 0.000 0.000 0.164 9 Q C 0.016 176.016 176.000 -0.000 0.000 0.781 9 Q CA -0.083 55.720 55.803 -0.000 0.000 0.818 9 Q CB -0.609 28.128 28.738 -0.000 0.000 1.228 9 Q HN 0.166 nan 8.270 nan 0.000 0.376 10 L N 0.478 121.701 121.223 -0.000 0.000 2.450 10 L HA -0.072 4.268 4.340 0.000 0.000 0.224 10 L C 1.751 178.621 176.870 -0.000 0.000 1.149 10 L CA 0.827 55.666 54.840 -0.000 0.000 0.816 10 L CB -0.272 41.787 42.059 -0.001 0.000 0.932 10 L HN 0.171 nan 8.230 nan 0.000 0.449 11 V N -0.994 118.920 119.914 -0.000 0.000 2.575 11 V HA -0.084 4.036 4.120 0.000 0.000 0.242 11 V C 2.445 178.539 176.094 -0.000 0.000 1.045 11 V CA 0.791 63.091 62.300 -0.000 0.000 1.065 11 V CB -0.429 31.394 31.823 -0.000 0.000 0.717 11 V HN 0.362 nan 8.190 nan 0.000 0.467 12 R N 1.027 121.527 120.500 -0.000 0.000 2.133 12 R HA -0.261 4.079 4.340 0.000 0.000 0.245 12 R C 1.815 178.115 176.300 0.000 0.000 1.137 12 R CA 1.890 57.990 56.100 0.000 0.000 0.947 12 R CB -0.332 29.968 30.300 -0.000 0.000 0.865 12 R HN 0.329 nan 8.270 nan 0.000 0.437 13 K N -1.254 119.146 120.400 -0.000 0.000 2.402 13 K HA 0.204 4.524 4.320 0.000 0.000 0.204 13 K C 0.530 177.130 176.600 -0.000 0.000 1.056 13 K CA 0.571 56.858 56.287 -0.000 0.000 1.069 13 K CB 1.443 33.943 32.500 -0.000 0.000 0.888 13 K HN 0.408 nan 8.250 nan 0.000 0.546 14 G N 1.660 110.460 108.800 -0.000 0.000 2.611 14 G HA2 -0.303 3.657 3.960 0.000 0.000 0.301 14 G HA3 -0.303 3.657 3.960 0.000 0.000 0.301 14 G C -0.619 174.280 174.900 -0.000 0.000 1.233 14 G CA -0.096 45.004 45.100 -0.000 0.000 0.993 14 G HN 0.150 nan 8.290 nan 0.000 0.553 15 R N 0.792 121.292 120.500 -0.001 0.000 2.629 15 R HA 0.295 4.635 4.340 0.000 0.000 0.275 15 R C 0.800 177.100 176.300 -0.001 0.000 1.719 15 R CA 0.051 56.150 56.100 -0.001 0.000 1.472 15 R CB 0.627 30.927 30.300 -0.001 0.000 1.237 15 R HN 0.860 nan 8.270 nan 0.000 0.589 16 E N 2.071 122.270 120.200 -0.001 0.000 2.483 16 E HA -0.147 4.203 4.350 0.000 0.000 0.205 16 E C -0.608 175.991 176.600 -0.001 0.000 1.075 16 E CA 0.564 56.963 56.400 -0.001 0.000 0.889 16 E CB 0.057 29.756 29.700 -0.000 0.000 0.816 16 E HN 0.283 nan 8.360 nan 0.000 0.567 17 K N 0.327 120.725 120.400 -0.002 0.000 2.489 17 K HA -0.202 4.118 4.320 0.000 0.000 0.275 17 K C -0.051 176.547 176.600 -0.003 0.000 1.154 17 K CA 0.548 56.834 56.287 -0.002 0.000 1.125 17 K CB -0.259 32.240 32.500 -0.002 0.000 0.808 17 K HN 0.006 nan 8.250 nan 0.000 0.428 18 V N 3.889 123.801 119.914 -0.003 0.000 2.902 18 V HA -0.224 3.896 4.120 0.000 0.000 0.297 18 V C 1.628 177.720 176.094 -0.004 0.000 1.230 18 V CA 0.981 63.279 62.300 -0.004 0.000 1.344 18 V CB -0.042 31.778 31.823 -0.004 0.000 0.889 18 V HN 0.721 nan 8.190 nan 0.000 0.515 19 R N 3.300 123.798 120.500 -0.004 0.000 1.799 19 R HA 0.637 4.977 4.340 0.000 0.000 0.119 19 R C -0.566 175.731 176.300 -0.005 0.000 1.882 19 R CA -0.694 55.404 56.100 -0.004 0.000 1.770 19 R CB 0.409 30.708 30.300 -0.003 0.000 1.326 19 R HN 0.573 nan 8.270 nan 0.000 0.521 20 K N 0.576 120.973 120.400 -0.006 0.000 2.575 20 K HA 0.264 4.584 4.320 0.000 0.000 0.255 20 K C -1.135 175.461 176.600 -0.006 0.000 0.953 20 K CA -0.365 55.917 56.287 -0.007 0.000 0.840 20 K CB 2.710 35.204 32.500 -0.009 0.000 1.303 20 K HN 0.185 nan 8.250 nan 0.000 0.438 21 K N 0.307 120.703 120.400 -0.007 0.000 2.727 21 K HA 0.359 4.679 4.320 0.000 0.000 0.299 21 K C 0.011 176.608 176.600 -0.005 0.000 0.996 21 K CA -0.644 55.641 56.287 -0.004 0.000 1.212 21 K CB 0.645 33.143 32.500 -0.004 0.000 1.529 21 K HN 0.311 nan 8.250 nan 0.000 0.646 22 S N 0.323 116.022 115.700 -0.002 0.000 2.601 22 S HA 0.252 4.722 4.470 0.000 0.000 0.312 22 S C -0.246 174.349 174.600 -0.008 0.000 1.107 22 S CA -0.491 57.708 58.200 -0.002 0.000 1.129 22 S CB 0.319 63.525 63.200 0.010 0.000 0.982 22 S HN 0.475 nan 8.310 nan 0.000 0.469 23 K N 2.665 123.052 120.400 -0.022 0.000 2.363 23 K HA 0.318 4.638 4.320 0.000 0.000 0.215 23 K C -0.422 176.147 176.600 -0.051 0.000 1.179 23 K CA 0.281 56.550 56.287 -0.031 0.000 0.856 23 K CB 0.410 32.891 32.500 -0.032 0.000 1.371 23 K HN 0.440 nan 8.250 nan 0.000 0.455 24 V N 4.584 124.459 119.914 -0.065 0.000 2.311 24 V HA 0.235 4.355 4.120 0.000 0.000 0.275 24 V C -2.546 173.483 176.094 -0.109 0.000 1.022 24 V CA -1.558 60.678 62.300 -0.107 0.000 0.830 24 V CB 0.742 32.499 31.823 -0.110 0.000 1.012 24 V HN 0.153 nan 8.190 nan 0.000 0.452 25 P HA 0.263 nan 4.420 nan 0.000 0.269 25 P C 0.440 177.708 177.300 -0.053 0.000 1.263 25 P CA 0.051 63.116 63.100 -0.060 0.000 0.813 25 P CB 0.999 32.707 31.700 0.013 0.000 0.868 26 A N 3.700 126.502 122.820 -0.031 0.000 2.345 26 A HA 0.187 4.507 4.320 0.000 0.000 0.225 26 A C 0.793 178.366 177.584 -0.018 0.000 1.243 26 A CA -0.199 51.825 52.037 -0.021 0.000 0.875 26 A CB -0.611 18.343 19.000 -0.077 0.000 0.929 26 A HN 0.520 nan 8.150 nan 0.000 0.502 27 L N -0.571 120.637 121.223 -0.025 0.000 3.533 27 L HA -0.198 4.142 4.340 0.000 0.000 0.477 27 L C -0.147 176.649 176.870 -0.124 0.000 1.306 27 L CA 1.047 55.795 54.840 -0.153 0.000 0.850 27 L CB -2.224 39.693 42.059 -0.237 0.000 1.654 27 L HN 0.645 nan 8.230 nan 0.000 0.863 28 K N 0.356 120.718 120.400 -0.064 0.000 5.728 28 K HA 0.019 4.339 4.320 0.000 0.000 0.427 28 K C 1.198 177.769 176.600 -0.048 0.000 1.056 28 K CA 0.944 57.208 56.287 -0.038 0.000 1.274 28 K CB -1.687 30.803 32.500 -0.016 0.000 1.831 28 K HN 1.611 nan 8.250 nan 0.000 0.384 29 G N 2.070 110.838 108.800 -0.053 0.000 2.574 29 G HA2 -0.117 3.843 3.960 0.000 0.000 0.282 29 G HA3 -0.117 3.843 3.960 0.000 0.000 0.282 29 G C 0.369 175.213 174.900 -0.094 0.000 1.257 29 G CA 0.669 45.731 45.100 -0.062 0.000 0.956 29 G HN 2.125 nan 8.290 nan 0.000 0.560 30 A N -1.107 121.668 122.820 -0.076 0.000 1.949 30 A HA 0.051 4.371 4.320 0.000 0.000 0.255 30 A C -0.602 176.856 177.584 -0.210 0.000 1.286 30 A CA 1.724 53.715 52.037 -0.078 0.000 0.755 30 A CB -0.949 18.042 19.000 -0.015 0.000 1.161 30 A HN 0.924 nan 8.150 nan 0.000 0.308 31 P HA 0.201 nan 4.420 nan 0.000 0.259 31 P C -0.446 176.352 177.300 -0.837 0.000 1.307 31 P CA 0.934 63.632 63.100 -0.670 0.000 0.768 31 P CB -0.116 31.078 31.700 -0.843 0.000 1.199 32 F N -0.141 119.809 119.950 -0.001 0.000 2.557 32 F HA 0.587 5.114 4.527 0.000 0.000 0.316 32 F C 0.399 176.184 175.800 -0.025 0.000 1.141 32 F CA -1.115 56.880 58.000 -0.008 0.000 0.922 32 F CB 2.055 41.057 39.000 0.003 0.000 1.194 32 F HN -0.387 nan 8.300 nan 0.000 0.443 33 R N 2.712 123.286 120.500 0.123 0.000 2.868 33 R HA 0.296 4.636 4.340 0.000 0.000 0.262 33 R C -1.263 175.036 176.300 -0.002 0.000 1.163 33 R CA -0.824 55.299 56.100 0.039 0.000 1.105 33 R CB 1.485 31.769 30.300 -0.027 0.000 1.270 33 R HN 0.921 nan 8.270 nan 0.000 0.437 34 R N 2.294 122.797 120.500 0.005 0.000 2.491 34 R HA 0.490 4.830 4.340 0.000 0.000 0.283 34 R C -0.026 176.251 176.300 -0.037 0.000 1.072 34 R CA -0.079 56.007 56.100 -0.024 0.000 1.048 34 R CB 1.046 31.352 30.300 0.009 0.000 0.983 34 R HN 0.572 nan 8.270 nan 0.000 0.450 35 G N 1.109 109.875 108.800 -0.056 0.000 3.209 35 G HA2 0.581 4.541 3.960 0.000 0.000 0.236 35 G HA3 0.581 4.541 3.960 0.000 0.000 0.236 35 G C -1.203 173.686 174.900 -0.017 0.000 1.329 35 G CA -0.867 44.204 45.100 -0.048 0.000 1.015 35 G HN 0.428 nan 8.290 nan 0.000 0.571 36 V N -0.962 118.956 119.914 0.007 0.000 2.962 36 V HA 0.426 4.546 4.120 0.000 0.000 0.313 36 V C 0.243 176.405 176.094 0.113 0.000 1.099 36 V CA -0.959 61.380 62.300 0.065 0.000 0.971 36 V CB 1.304 33.159 31.823 0.054 0.000 1.028 36 V HN 1.007 nan 8.190 nan 0.000 0.430 37 C N 2.108 121.500 119.300 0.152 0.000 2.769 37 C HA 0.548 5.008 4.460 0.000 0.000 0.296 37 C C 1.680 176.720 174.990 0.084 0.000 1.538 37 C CA 1.005 60.071 59.018 0.080 0.000 2.178 37 C CB 1.025 28.775 27.740 0.017 0.000 2.077 37 C HN 1.101 nan 8.230 nan 0.000 0.648 38 T N -0.882 113.630 114.554 -0.069 0.000 3.606 38 T HA 0.202 4.552 4.350 0.000 0.000 0.215 38 T C -1.042 173.559 174.700 -0.166 0.000 0.899 38 T CA 0.082 62.109 62.100 -0.122 0.000 1.057 38 T CB 0.084 68.957 68.868 0.008 0.000 1.109 38 T HN 0.511 nan 8.240 nan 0.000 0.341 39 V N 2.881 122.748 119.914 -0.078 0.000 2.532 39 V HA 0.407 4.527 4.120 0.000 0.000 0.294 39 V C -0.147 175.926 176.094 -0.035 0.000 1.036 39 V CA -0.766 61.496 62.300 -0.065 0.000 0.876 39 V CB 1.958 33.758 31.823 -0.039 0.000 1.012 39 V HN 0.343 nan 8.190 nan 0.000 0.432 40 V N 5.011 124.901 119.914 -0.041 0.000 2.743 40 V HA 0.157 4.277 4.120 0.000 0.000 0.356 40 V C 1.261 177.345 176.094 -0.016 0.000 1.594 40 V CA 0.388 62.679 62.300 -0.014 0.000 1.652 40 V CB -1.124 30.668 31.823 -0.053 0.000 1.389 40 V HN 0.788 nan 8.190 nan 0.000 0.514 41 R N 0.793 121.288 120.500 -0.007 0.000 2.615 41 R HA 0.466 4.806 4.340 0.000 0.000 0.178 41 R C -0.195 176.115 176.300 0.016 0.000 0.958 41 R CA 0.091 56.190 56.100 -0.002 0.000 1.275 41 R CB 0.729 31.028 30.300 -0.002 0.000 1.207 41 R HN 0.435 nan 8.270 nan 0.000 0.535 42 T N 0.094 114.660 114.554 0.019 0.000 2.942 42 T HA 0.413 4.763 4.350 0.000 0.000 0.327 42 T C -1.388 173.328 174.700 0.028 0.000 1.360 42 T CA -0.663 61.456 62.100 0.032 0.000 1.055 42 T CB 2.038 70.924 68.868 0.030 0.000 1.261 42 T HN 0.275 nan 8.240 nan 0.000 0.485 43 V N 1.591 121.526 119.914 0.035 0.000 2.962 43 V HA 0.685 4.805 4.120 0.000 0.000 0.313 43 V C 0.307 176.415 176.094 0.024 0.000 1.099 43 V CA -1.217 61.099 62.300 0.026 0.000 0.971 43 V CB 2.210 34.050 31.823 0.027 0.000 1.028 43 V HN 1.095 nan 8.190 nan 0.000 0.430 44 T N 1.492 116.056 114.554 0.016 0.000 2.727 44 T HA 0.394 4.744 4.350 0.000 0.000 0.295 44 T C -2.041 172.664 174.700 0.008 0.000 0.915 44 T CA -1.130 60.977 62.100 0.012 0.000 1.066 44 T CB 0.989 69.862 68.868 0.009 0.000 0.891 44 T HN 0.428 nan 8.240 nan 0.000 0.516 45 P HA 0.085 nan 4.420 nan 0.000 0.286 45 P C 0.878 178.176 177.300 -0.005 0.000 1.394 45 P CA -0.258 62.840 63.100 -0.003 0.000 0.763 45 P CB 0.361 32.056 31.700 -0.009 0.000 1.632 46 K N -0.232 120.163 120.400 -0.009 0.000 2.952 46 K HA 0.038 4.358 4.320 0.000 0.000 0.323 46 K C 1.811 178.409 176.600 -0.004 0.000 1.003 46 K CA 0.141 56.423 56.287 -0.007 0.000 1.156 46 K CB -0.093 32.401 32.500 -0.011 0.000 1.339 46 K HN 0.109 nan 8.250 nan 0.000 0.516 47 K N 0.111 120.508 120.400 -0.004 0.000 2.025 47 K HA -0.029 4.291 4.320 0.000 0.000 0.207 47 K C -0.750 175.848 176.600 -0.002 0.000 1.049 47 K CA 0.936 57.221 56.287 -0.003 0.000 0.933 47 K CB -0.858 31.640 32.500 -0.003 0.000 0.714 47 K HN 0.409 nan 8.250 nan 0.000 0.438 48 P HA -0.005 nan 4.420 nan 0.000 0.232 48 P C -0.507 176.792 177.300 -0.001 0.000 1.170 48 P CA 0.439 63.538 63.100 -0.002 0.000 0.824 48 P CB 0.009 31.707 31.700 -0.003 0.000 0.896 49 N N 1.275 119.973 118.700 -0.003 0.000 2.670 49 N HA 0.031 4.771 4.740 0.000 0.000 0.296 49 N C 0.768 176.279 175.510 0.002 0.000 1.216 49 N CA -0.177 52.872 53.050 -0.002 0.000 1.123 49 N CB -0.084 38.398 38.487 -0.009 0.000 1.459 49 N HN 0.037 nan 8.380 nan 0.000 0.509 50 S N 0.860 116.563 115.700 0.004 0.000 2.650 50 S HA 0.159 4.629 4.470 0.000 0.000 0.219 50 S C 0.867 175.474 174.600 0.011 0.000 0.960 50 S CA -0.477 57.727 58.200 0.007 0.000 0.925 50 S CB 0.018 63.222 63.200 0.006 0.000 0.775 50 S HN 0.565 nan 8.310 nan 0.000 0.525 51 A N 0.866 123.693 122.820 0.013 0.000 2.310 51 A HA 0.570 4.890 4.320 0.000 0.000 0.260 51 A C -0.166 177.434 177.584 0.027 0.000 1.112 51 A CA -0.262 51.787 52.037 0.020 0.000 0.804 51 A CB 0.190 19.203 19.000 0.022 0.000 1.081 51 A HN 0.533 nan 8.150 nan 0.000 0.499 52 L N 0.115 121.360 121.223 0.037 0.000 2.307 52 L HA 0.588 4.928 4.340 0.000 0.000 0.284 52 L C -0.167 176.747 176.870 0.074 0.000 1.023 52 L CA -0.468 54.399 54.840 0.045 0.000 0.810 52 L CB 1.399 43.480 42.059 0.037 0.000 1.231 52 L HN 0.634 nan 8.230 nan 0.000 0.423 53 R N 2.191 122.745 120.500 0.090 0.000 2.468 53 R HA 0.289 4.629 4.340 0.000 0.000 0.302 53 R C -1.139 175.241 176.300 0.134 0.000 1.041 53 R CA -0.884 55.314 56.100 0.162 0.000 0.899 53 R CB 1.039 31.456 30.300 0.194 0.000 1.167 53 R HN 0.285 nan 8.270 nan 0.000 0.483 54 K N 1.767 122.226 120.400 0.098 0.000 2.402 54 K HA 0.317 4.637 4.320 0.000 0.000 0.285 54 K C -0.384 176.226 176.600 0.017 0.000 1.054 54 K CA -0.080 56.244 56.287 0.062 0.000 1.001 54 K CB 0.638 33.203 32.500 0.108 0.000 0.946 54 K HN 0.162 nan 8.250 nan 0.000 0.473 55 V N 0.804 120.741 119.914 0.038 0.000 3.078 55 V HA 0.868 4.988 4.120 0.000 0.000 0.311 55 V C -0.843 175.263 176.094 0.021 0.000 1.138 55 V CA -1.207 61.108 62.300 0.027 0.000 1.007 55 V CB 2.181 34.052 31.823 0.081 0.000 1.045 55 V HN 0.785 nan 8.190 nan 0.000 0.432 56 A N 1.700 124.529 122.820 0.014 0.000 2.486 56 A HA 0.785 5.105 4.320 0.000 0.000 0.300 56 A C -0.735 176.863 177.584 0.023 0.000 1.048 56 A CA -0.788 51.256 52.037 0.013 0.000 0.696 56 A CB 1.731 20.734 19.000 0.004 0.000 1.278 56 A HN 0.599 nan 8.150 nan 0.000 0.405 57 K N 0.181 120.597 120.400 0.027 0.000 2.187 57 K HA 0.510 4.830 4.320 0.000 0.000 0.247 57 K C -0.230 176.391 176.600 0.035 0.000 1.019 57 K CA 0.032 56.343 56.287 0.039 0.000 0.893 57 K CB 0.930 33.456 32.500 0.044 0.000 1.025 57 K HN 0.508 nan 8.250 nan 0.000 0.500 58 V N 0.979 120.909 119.914 0.027 0.000 2.962 58 V HA 0.483 4.603 4.120 0.000 0.000 0.313 58 V C -0.662 175.442 176.094 0.018 0.000 1.099 58 V CA -1.051 61.253 62.300 0.006 0.000 0.971 58 V CB 2.089 33.871 31.823 -0.069 0.000 1.028 58 V HN 0.650 nan 8.190 nan 0.000 0.430 59 R N 2.417 122.927 120.500 0.017 0.000 2.473 59 R HA 0.642 4.982 4.340 0.000 0.000 0.303 59 R C -1.254 175.045 176.300 -0.002 0.000 1.002 59 R CA -0.313 55.797 56.100 0.017 0.000 0.884 59 R CB 0.734 31.041 30.300 0.013 0.000 1.173 59 R HN 0.598 nan 8.270 nan 0.000 0.464 60 L N 1.817 123.045 121.223 0.008 0.000 2.569 60 L HA 0.386 4.726 4.340 0.000 0.000 0.247 60 L C 1.947 178.828 176.870 0.018 0.000 1.135 60 L CA 0.075 54.912 54.840 -0.004 0.000 0.812 60 L CB 0.786 42.829 42.059 -0.027 0.000 1.431 60 L HN 0.917 nan 8.230 nan 0.000 0.499 61 T N -2.760 111.803 114.554 0.015 0.000 2.720 61 T HA -0.169 4.181 4.350 0.000 0.000 0.268 61 T C 1.823 176.551 174.700 0.046 0.000 1.037 61 T CA 1.738 63.852 62.100 0.023 0.000 1.144 61 T CB -0.422 68.458 68.868 0.021 0.000 0.864 61 T HN 0.635 nan 8.240 nan 0.000 0.444 62 S N 1.490 117.241 115.700 0.084 0.000 2.335 62 S HA 0.371 4.841 4.470 0.000 0.000 0.217 62 S C 1.807 176.483 174.600 0.127 0.000 1.032 62 S CA 0.526 58.810 58.200 0.141 0.000 0.985 62 S CB -1.088 62.287 63.200 0.292 0.000 0.896 62 S HN 1.716 nan 8.310 nan 0.000 0.445 63 G N 0.278 109.187 108.800 0.181 0.000 2.756 63 G HA2 -0.036 3.924 3.960 0.000 0.000 0.151 63 G HA3 -0.036 3.924 3.960 0.000 0.000 0.151 63 G C -0.646 174.320 174.900 0.110 0.000 1.071 63 G CA -0.699 44.463 45.100 0.104 0.000 0.881 63 G HN 0.364 nan 8.290 nan 0.000 0.517 64 Y N 0.690 120.979 120.300 -0.018 0.000 2.310 64 Y HA 0.412 4.962 4.550 0.000 0.000 0.326 64 Y C 1.272 177.173 175.900 0.001 0.000 1.151 64 Y CA -0.693 57.404 58.100 -0.004 0.000 1.195 64 Y CB 0.933 39.391 38.460 -0.002 0.000 1.210 64 Y HN 0.311 nan 8.280 nan 0.000 0.483 65 E N 3.331 123.603 120.200 0.120 0.000 1.833 65 E HA 0.214 4.564 4.350 0.000 0.000 0.258 65 E C -0.642 176.040 176.600 0.136 0.000 1.257 65 E CA -0.108 56.346 56.400 0.090 0.000 1.003 65 E CB -0.152 29.580 29.700 0.054 0.000 1.068 65 E HN 0.426 nan 8.360 nan 0.000 0.422 66 V N -0.167 119.815 119.914 0.112 0.000 3.158 66 V HA 0.720 4.840 4.120 0.000 0.000 0.311 66 V C -0.042 176.106 176.094 0.090 0.000 1.181 66 V CA -0.833 61.539 62.300 0.120 0.000 1.054 66 V CB 2.334 34.165 31.823 0.013 0.000 1.085 66 V HN 0.370 nan 8.190 nan 0.000 0.446 67 T N -0.639 113.998 114.554 0.138 0.000 2.816 67 T HA 0.940 5.290 4.350 0.000 0.000 0.299 67 T C -0.604 174.193 174.700 0.161 0.000 1.230 67 T CA -0.233 61.934 62.100 0.112 0.000 1.007 67 T CB 1.704 70.634 68.868 0.104 0.000 1.289 67 T HN 1.896 nan 8.240 nan 0.000 0.508 68 A N 0.916 123.799 122.820 0.105 0.000 2.532 68 A HA 0.605 4.925 4.320 0.000 0.000 0.296 68 A C -1.495 176.127 177.584 0.062 0.000 1.058 68 A CA -0.822 51.287 52.037 0.120 0.000 0.729 68 A CB 0.705 19.760 19.000 0.091 0.000 1.285 68 A HN 0.821 nan 8.150 nan 0.000 0.396 69 Y N 2.279 122.499 120.300 -0.132 0.000 2.683 69 Y HA 0.429 4.979 4.550 0.000 0.000 0.340 69 Y C -0.094 175.761 175.900 -0.074 0.000 1.245 69 Y CA 0.168 58.168 58.100 -0.166 0.000 1.485 69 Y CB 0.284 38.518 38.460 -0.377 0.000 1.328 69 Y HN 0.501 nan 8.280 nan 0.000 0.603 70 I N 8.691 128.726 120.570 -0.892 0.000 2.420 70 I HA 0.278 4.448 4.170 0.000 0.000 0.282 70 I C -2.154 173.327 176.117 -1.061 0.000 1.019 70 I CA -2.128 58.731 61.300 -0.735 0.000 1.130 70 I CB 1.434 39.172 38.000 -0.436 0.000 1.262 70 I HN 0.505 nan 8.210 nan 0.000 0.454 71 P HA 0.302 nan 4.420 nan 0.000 0.275 71 P C 0.126 177.232 177.300 -0.324 0.000 1.270 71 P CA 0.318 63.180 63.100 -0.397 0.000 0.791 71 P CB 0.837 32.480 31.700 -0.094 0.000 1.089 72 G N 0.256 108.963 108.800 -0.155 0.000 2.697 72 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 72 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 72 G C -0.017 174.855 174.900 -0.047 0.000 1.179 72 G CA -0.425 44.600 45.100 -0.124 0.000 0.765 72 G HN 0.534 nan 8.290 nan 0.000 0.649 73 E N 0.394 120.581 120.200 -0.022 0.000 2.437 73 E HA 0.437 4.787 4.350 0.000 0.000 0.195 73 E C 1.027 177.646 176.600 0.031 0.000 1.029 73 E CA 0.259 56.663 56.400 0.007 0.000 0.948 73 E CB 0.825 30.517 29.700 -0.012 0.000 1.082 73 E HN 2.184 nan 8.360 nan 0.000 0.456 74 G N 2.579 111.423 108.800 0.074 0.000 2.927 74 G HA2 -0.012 3.948 3.960 0.000 0.000 0.233 74 G HA3 -0.012 3.948 3.960 0.000 0.000 0.233 74 G C -0.702 174.257 174.900 0.097 0.000 3.757 74 G CA -0.867 44.273 45.100 0.067 0.000 0.546 74 G HN 0.308 nan 8.290 nan 0.000 0.384 75 H N 0.310 119.358 119.070 -0.037 0.000 2.616 75 H HA 0.653 5.209 4.556 0.000 0.000 0.353 75 H C -0.621 174.689 175.328 -0.029 0.000 1.170 75 H CA -1.174 54.854 56.048 -0.034 0.000 1.212 75 H CB 1.738 31.474 29.762 -0.042 0.000 1.653 75 H HN 0.278 nan 8.280 nan 0.000 0.537 76 N N 3.365 122.006 118.700 -0.099 0.000 2.678 76 N HA 0.254 4.994 4.740 0.000 0.000 0.231 76 N C -0.900 174.547 175.510 -0.106 0.000 1.038 76 N CA -0.401 52.563 53.050 -0.143 0.000 0.932 76 N CB 1.243 39.697 38.487 -0.055 0.000 1.176 76 N HN 0.477 nan 8.380 nan 0.000 0.511 77 L N 1.268 122.368 121.223 -0.205 0.000 2.381 77 L HA 0.323 4.663 4.340 0.000 0.000 0.268 77 L C 0.505 177.326 176.870 -0.082 0.000 0.997 77 L CA -0.809 53.990 54.840 -0.068 0.000 0.818 77 L CB 2.459 44.552 42.059 0.057 0.000 1.310 77 L HN 0.532 nan 8.230 nan 0.000 0.416 78 Q N 1.056 120.831 119.800 -0.042 0.000 2.173 78 Q HA 0.213 4.553 4.340 0.000 0.000 0.186 78 Q C 0.482 176.426 176.000 -0.093 0.000 1.018 78 Q CA -0.552 55.216 55.803 -0.057 0.000 1.064 78 Q CB 0.884 29.605 28.738 -0.028 0.000 1.130 78 Q HN 0.637 nan 8.270 nan 0.000 0.553 79 E N -0.561 119.549 120.200 -0.150 0.000 2.160 79 E HA -0.164 4.186 4.350 0.000 0.000 0.195 79 E C -0.370 175.874 176.600 -0.594 0.000 0.991 79 E CA 0.905 57.091 56.400 -0.356 0.000 0.810 79 E CB 0.296 29.761 29.700 -0.392 0.000 0.742 79 E HN 0.412 nan 8.360 nan 0.000 0.466 80 H N -1.103 117.971 119.070 0.006 0.000 2.966 80 H HA 0.312 4.868 4.556 0.000 0.000 0.347 80 H C -0.697 174.639 175.328 0.014 0.000 1.048 80 H CA -0.159 55.894 56.048 0.008 0.000 1.295 80 H CB 1.684 31.451 29.762 0.007 0.000 1.744 80 H HN 0.124 nan 8.280 nan 0.000 0.513 81 S N 1.273 117.056 115.700 0.139 0.000 2.755 81 S HA 0.708 5.178 4.470 0.000 0.000 0.286 81 S C -1.268 173.372 174.600 0.067 0.000 1.207 81 S CA -0.713 57.542 58.200 0.091 0.000 0.892 81 S CB 1.756 65.000 63.200 0.072 0.000 1.240 81 S HN 0.219 nan 8.310 nan 0.000 0.525 82 V N 0.090 120.043 119.914 0.065 0.000 3.007 82 V HA 1.015 5.135 4.120 0.000 0.000 0.311 82 V C -0.747 175.342 176.094 -0.008 0.000 1.120 82 V CA -0.431 61.889 62.300 0.034 0.000 0.980 82 V CB 1.478 33.366 31.823 0.109 0.000 1.033 82 V HN 1.168 nan 8.190 nan 0.000 0.429 83 V N 2.983 122.731 119.914 -0.277 0.000 3.279 83 V HA 0.453 4.573 4.120 0.000 0.000 0.281 83 V C -1.599 173.924 176.094 -0.951 0.000 1.601 83 V CA -0.741 61.254 62.300 -0.510 0.000 1.044 83 V CB 2.260 33.987 31.823 -0.161 0.000 1.205 83 V HN 0.879 nan 8.190 nan 0.000 0.464 84 L N 4.637 125.329 121.223 -0.884 0.000 2.704 84 L HA 0.325 4.665 4.340 0.000 0.000 0.279 84 L C 0.041 176.783 176.870 -0.213 0.000 1.147 84 L CA 1.122 55.672 54.840 -0.484 0.000 0.994 84 L CB -0.778 41.267 42.059 -0.023 0.000 1.332 84 L HN 0.433 nan 8.230 nan 0.000 0.471 85 I N 5.136 125.598 120.570 -0.180 0.000 2.886 85 I HA 0.303 4.473 4.170 0.000 0.000 0.299 85 I C 1.201 177.354 176.117 0.061 0.000 1.044 85 I CA -0.209 61.065 61.300 -0.045 0.000 1.310 85 I CB 0.697 38.670 38.000 -0.044 0.000 1.441 85 I HN 0.708 nan 8.210 nan 0.000 0.578 86 R N 1.853 122.419 120.500 0.111 0.000 2.676 86 R HA 0.391 4.731 4.340 0.000 0.000 0.241 86 R C 0.775 177.164 176.300 0.148 0.000 0.964 86 R CA 0.305 56.491 56.100 0.143 0.000 1.054 86 R CB 0.118 30.493 30.300 0.125 0.000 1.603 86 R HN 0.857 nan 8.270 nan 0.000 0.577 87 G N 0.755 109.688 108.800 0.222 0.000 2.552 87 G HA2 0.131 4.091 3.960 0.000 0.000 0.265 87 G HA3 0.131 4.091 3.960 0.000 0.000 0.265 87 G C 0.459 175.446 174.900 0.145 0.000 1.234 87 G CA 0.067 45.345 45.100 0.296 0.000 0.944 87 G HN 1.343 nan 8.290 nan 0.000 0.568 88 G N -1.699 107.097 108.800 -0.005 0.000 2.781 88 G HA2 0.351 4.311 3.960 0.000 0.000 0.683 88 G HA3 0.351 4.311 3.960 0.000 0.000 0.683 88 G C -0.433 174.396 174.900 -0.117 0.000 1.390 88 G CA 0.775 45.780 45.100 -0.157 0.000 0.850 88 G HN 1.385 nan 8.290 nan 0.000 0.557 89 R N -1.120 119.292 120.500 -0.146 0.000 2.795 89 R HA 0.793 5.133 4.340 0.000 0.000 0.275 89 R C -1.087 175.266 176.300 0.089 0.000 0.981 89 R CA -0.725 55.403 56.100 0.047 0.000 0.917 89 R CB 2.146 32.409 30.300 -0.062 0.000 1.202 89 R HN 0.858 nan 8.270 nan 0.000 0.469 90 V N 2.760 122.806 119.914 0.219 0.000 2.841 90 V HA 0.181 4.301 4.120 0.000 0.000 0.310 90 V C 0.567 176.674 176.094 0.023 0.000 1.090 90 V CA -0.632 61.734 62.300 0.110 0.000 0.930 90 V CB 2.255 34.199 31.823 0.201 0.000 1.014 90 V HN 0.669 nan 8.190 nan 0.000 0.425 91 K N 2.235 122.631 120.400 -0.006 0.000 2.515 91 K HA -0.081 4.239 4.320 0.000 0.000 0.196 91 K C 1.599 178.184 176.600 -0.025 0.000 1.038 91 K CA 1.184 57.461 56.287 -0.017 0.000 0.967 91 K CB -0.221 32.268 32.500 -0.018 0.000 0.780 91 K HN 0.755 nan 8.250 nan 0.000 0.483 92 D N 0.088 120.464 120.400 -0.041 0.000 2.157 92 D HA -0.197 4.443 4.640 0.000 0.000 0.191 92 D C -0.189 176.091 176.300 -0.032 0.000 1.004 92 D CA 1.181 55.151 54.000 -0.050 0.000 0.854 92 D CB 0.261 41.007 40.800 -0.091 0.000 0.936 92 D HN 0.195 nan 8.370 nan 0.000 0.446 93 L N -0.355 120.851 121.223 -0.029 0.000 2.513 93 L HA 0.327 4.667 4.340 0.000 0.000 0.261 93 L C -2.397 174.469 176.870 -0.008 0.000 0.945 93 L CA -1.806 53.026 54.840 -0.014 0.000 0.848 93 L CB 2.609 44.664 42.059 -0.007 0.000 1.334 93 L HN -0.220 nan 8.230 nan 0.000 0.407 94 P HA 0.270 nan 4.420 nan 0.000 0.272 94 P C 0.681 177.988 177.300 0.011 0.000 1.254 94 P CA 0.723 63.824 63.100 0.002 0.000 0.795 94 P CB 0.744 32.446 31.700 0.003 0.000 1.022 95 G N -1.455 107.355 108.800 0.017 0.000 4.655 95 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 95 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 95 G C 0.075 175.005 174.900 0.050 0.000 1.403 95 G CA 0.293 45.414 45.100 0.034 0.000 0.931 95 G HN 0.605 nan 8.290 nan 0.000 0.654 96 V N 1.469 121.411 119.914 0.047 0.000 2.763 96 V HA 0.482 4.602 4.120 0.000 0.000 0.306 96 V C 1.336 177.449 176.094 0.032 0.000 1.059 96 V CA 1.613 63.955 62.300 0.070 0.000 1.138 96 V CB 1.292 33.142 31.823 0.046 0.000 0.940 96 V HN 0.603 nan 8.190 nan 0.000 0.489 97 R N 1.690 122.216 120.500 0.043 0.000 2.527 97 R HA 0.340 4.680 4.340 0.000 0.000 0.402 97 R C -1.191 174.852 176.300 -0.428 0.000 0.933 97 R CA -0.128 55.844 56.100 -0.213 0.000 1.171 97 R CB 0.629 30.694 30.300 -0.392 0.000 1.612 97 R HN 0.726 nan 8.270 nan 0.000 0.546 98 Y N -1.470 118.895 120.300 0.108 0.000 2.638 98 Y HA 0.523 5.073 4.550 0.000 0.000 0.339 98 Y C 0.066 176.101 175.900 0.224 0.000 1.084 98 Y CA -1.250 56.967 58.100 0.195 0.000 1.068 98 Y CB 1.320 39.834 38.460 0.090 0.000 1.294 98 Y HN -0.089 nan 8.280 nan 0.000 0.480 99 H N -0.133 119.083 119.070 0.242 0.000 2.907 99 H HA 0.819 5.375 4.556 0.000 0.000 0.361 99 H C -1.014 174.400 175.328 0.144 0.000 1.194 99 H CA -0.978 55.204 56.048 0.223 0.000 1.152 99 H CB 1.727 31.616 29.762 0.211 0.000 1.867 99 H HN 0.504 nan 8.280 nan 0.000 0.561 100 I N -0.331 120.368 120.570 0.214 0.000 3.264 100 I HA 0.517 4.687 4.170 0.000 0.000 0.315 100 I C -1.002 175.150 176.117 0.057 0.000 1.154 100 I CA -1.236 60.109 61.300 0.076 0.000 0.962 100 I CB 2.634 40.617 38.000 -0.028 0.000 1.265 100 I HN 0.129 nan 8.210 nan 0.000 0.463 101 V N 2.465 122.389 119.914 0.017 0.000 2.462 101 V HA 0.386 4.506 4.120 0.000 0.000 0.288 101 V C -0.020 176.078 176.094 0.007 0.000 1.020 101 V CA -0.745 61.577 62.300 0.036 0.000 0.857 101 V CB 1.433 33.300 31.823 0.072 0.000 1.013 101 V HN 0.643 nan 8.190 nan 0.000 0.431 102 R N 2.155 122.647 120.500 -0.013 0.000 2.873 102 R HA 0.501 4.841 4.340 0.000 0.000 0.267 102 R C 1.044 177.382 176.300 0.064 0.000 1.009 102 R CA 0.934 57.029 56.100 -0.007 0.000 1.152 102 R CB 0.272 30.547 30.300 -0.043 0.000 1.047 102 R HN 1.005 nan 8.270 nan 0.000 0.470 103 G N -0.616 108.241 108.800 0.094 0.000 2.520 103 G HA2 0.049 4.009 3.960 0.000 0.000 0.067 103 G HA3 0.049 4.009 3.960 0.000 0.000 0.067 103 G C -0.335 174.661 174.900 0.160 0.000 0.977 103 G CA -0.256 44.925 45.100 0.134 0.000 1.152 103 G HN 0.382 nan 8.290 nan 0.000 0.479 104 V N 0.012 120.061 119.914 0.225 0.000 5.419 104 V HA 0.570 4.690 4.120 0.000 0.000 0.270 104 V C 1.174 177.439 176.094 0.283 0.000 1.335 104 V CA 0.870 63.245 62.300 0.125 0.000 0.646 104 V CB -1.144 30.603 31.823 -0.125 0.000 1.265 104 V HN 1.178 nan 8.190 nan 0.000 0.359 105 Y N -1.086 119.220 120.300 0.010 0.000 2.658 105 Y HA -0.267 4.283 4.550 0.000 0.000 0.455 105 Y C 0.861 176.770 175.900 0.016 0.000 1.562 105 Y CA 0.812 58.919 58.100 0.012 0.000 1.748 105 Y CB -1.267 37.201 38.460 0.014 0.000 1.846 105 Y HN 0.634 nan 8.280 nan 0.000 0.407 106 D N 1.263 121.792 120.400 0.215 0.000 2.538 106 D HA 0.522 5.162 4.640 0.000 0.000 0.234 106 D C -0.422 175.942 176.300 0.106 0.000 1.191 106 D CA 0.988 55.060 54.000 0.121 0.000 0.828 106 D CB -0.692 40.166 40.800 0.097 0.000 0.981 106 D HN 0.763 nan 8.370 nan 0.000 0.490 107 A N -0.425 122.468 122.820 0.120 0.000 2.469 107 A HA 0.779 5.099 4.320 0.000 0.000 0.299 107 A C -0.426 177.216 177.584 0.098 0.000 1.098 107 A CA -0.559 51.536 52.037 0.096 0.000 0.737 107 A CB 1.289 20.331 19.000 0.071 0.000 1.312 107 A HN 0.172 nan 8.150 nan 0.000 0.414 108 A N 0.419 123.307 122.820 0.113 0.000 2.524 108 A HA 0.516 4.836 4.320 0.000 0.000 0.250 108 A C 0.768 178.396 177.584 0.073 0.000 1.078 108 A CA 0.630 52.731 52.037 0.107 0.000 0.761 108 A CB -0.491 18.612 19.000 0.171 0.000 1.012 108 A HN 1.807 nan 8.150 nan 0.000 0.500 109 G N 0.786 109.623 108.800 0.061 0.000 2.462 109 G HA2 0.493 4.453 3.960 0.000 0.000 0.319 109 G HA3 0.493 4.453 3.960 0.000 0.000 0.319 109 G C -0.147 174.768 174.900 0.026 0.000 1.171 109 G CA -0.643 44.485 45.100 0.048 0.000 0.920 109 G HN 0.824 nan 8.290 nan 0.000 0.499 110 V N 0.708 120.631 119.914 0.015 0.000 2.694 110 V HA 0.120 4.240 4.120 0.000 0.000 0.306 110 V C 0.458 176.546 176.094 -0.010 0.000 1.054 110 V CA 0.553 62.842 62.300 -0.018 0.000 1.161 110 V CB 0.321 32.129 31.823 -0.026 0.000 0.916 110 V HN 0.673 nan 8.190 nan 0.000 0.490 111 K N 2.142 122.523 120.400 -0.032 0.000 2.443 111 K HA 0.457 4.777 4.320 0.000 0.000 0.251 111 K C -1.048 175.528 176.600 -0.039 0.000 0.972 111 K CA -1.055 55.221 56.287 -0.019 0.000 0.833 111 K CB 1.557 34.055 32.500 -0.003 0.000 1.317 111 K HN 0.613 nan 8.250 nan 0.000 0.441 112 D N 1.978 122.364 120.400 -0.023 0.000 3.620 112 D HA -0.155 4.485 4.640 0.000 0.000 0.237 112 D C -1.004 175.268 176.300 -0.048 0.000 1.111 112 D CA 1.062 55.047 54.000 -0.025 0.000 1.070 112 D CB -0.120 40.666 40.800 -0.023 0.000 0.891 112 D HN 0.332 nan 8.370 nan 0.000 0.412 113 R N 0.933 121.417 120.500 -0.027 0.000 2.739 113 R HA 0.479 4.819 4.340 0.000 0.000 0.271 113 R C 0.051 176.371 176.300 0.033 0.000 1.010 113 R CA -0.710 55.375 56.100 -0.025 0.000 0.897 113 R CB 1.381 31.644 30.300 -0.062 0.000 1.236 113 R HN 0.001 nan 8.270 nan 0.000 0.466 114 K N 0.732 121.166 120.400 0.056 0.000 3.054 114 K HA 0.361 4.681 4.320 0.000 0.000 0.203 114 K C -0.042 176.604 176.600 0.077 0.000 1.126 114 K CA -0.088 56.234 56.287 0.059 0.000 1.023 114 K CB 1.219 33.741 32.500 0.036 0.000 0.722 114 K HN 0.367 nan 8.250 nan 0.000 0.441 115 K N -0.735 119.739 120.400 0.123 0.000 2.974 115 K HA 0.322 4.642 4.320 0.000 0.000 0.295 115 K C -0.304 176.357 176.600 0.102 0.000 1.620 115 K CA -0.607 55.745 56.287 0.109 0.000 1.124 115 K CB 0.269 32.839 32.500 0.117 0.000 3.020 115 K HN -0.083 nan 8.250 nan 0.000 0.895 116 S N 1.665 117.423 115.700 0.097 0.000 2.566 116 S HA 0.066 4.536 4.470 0.000 0.000 0.280 116 S C 0.438 174.984 174.600 -0.090 0.000 1.343 116 S CA 0.479 58.619 58.200 -0.100 0.000 1.036 116 S CB 0.319 63.287 63.200 -0.385 0.000 0.866 116 S HN 0.299 nan 8.310 nan 0.000 0.526 117 R N 0.184 120.607 120.500 -0.129 0.000 2.518 117 R HA 0.156 4.496 4.340 0.000 0.000 0.419 117 R C 1.318 177.574 176.300 -0.073 0.000 0.902 117 R CA 0.024 56.096 56.100 -0.048 0.000 1.146 117 R CB 0.112 30.420 30.300 0.012 0.000 1.652 117 R HN 0.575 nan 8.270 nan 0.000 0.555 118 S N 0.661 116.274 115.700 -0.144 0.000 2.387 118 S HA 0.101 4.571 4.470 0.000 0.000 0.221 118 S C 0.935 175.487 174.600 -0.080 0.000 1.041 118 S CA 0.911 59.055 58.200 -0.094 0.000 0.959 118 S CB 0.436 63.575 63.200 -0.101 0.000 0.843 118 S HN 0.157 nan 8.310 nan 0.000 0.488 119 K N -1.091 119.212 120.400 -0.161 0.000 2.385 119 K HA 0.428 4.748 4.320 0.000 0.000 0.274 119 K C 0.301 176.922 176.600 0.036 0.000 0.981 119 K CA -0.277 55.971 56.287 -0.066 0.000 1.400 119 K CB -0.285 32.160 32.500 -0.091 0.000 2.019 119 K HN 0.293 nan 8.250 nan 0.000 0.855 120 Y N -0.631 119.686 120.300 0.029 0.000 2.800 120 Y HA -0.411 4.139 4.550 0.000 0.000 0.472 120 Y C 0.972 176.887 175.900 0.025 0.000 1.131 120 Y CA 0.760 58.874 58.100 0.023 0.000 2.768 120 Y CB -1.274 37.200 38.460 0.022 0.000 1.151 120 Y HN 0.758 nan 8.280 nan 0.000 0.615 121 G N 0.402 109.347 108.800 0.241 0.000 3.181 121 G HA2 0.345 4.305 3.960 0.000 0.000 0.230 121 G HA3 0.345 4.305 3.960 0.000 0.000 0.230 121 G C -0.662 174.300 174.900 0.102 0.000 2.154 121 G CA 0.136 45.316 45.100 0.134 0.000 1.020 121 G HN 0.837 nan 8.290 nan 0.000 0.494 122 T N -2.746 111.871 114.554 0.104 0.000 2.724 122 T HA 0.811 5.161 4.350 0.000 0.000 0.274 122 T C 0.629 175.360 174.700 0.051 0.000 0.984 122 T CA -0.320 61.824 62.100 0.074 0.000 1.024 122 T CB 2.743 71.663 68.868 0.086 0.000 1.320 122 T HN 0.092 nan 8.240 nan 0.000 0.555 123 K N -0.678 119.745 120.400 0.038 0.000 2.868 123 K HA 0.399 4.719 4.320 0.000 0.000 0.217 123 K C -0.504 176.109 176.600 0.022 0.000 1.712 123 K CA -0.341 55.960 56.287 0.025 0.000 1.134 123 K CB 0.379 32.889 32.500 0.017 0.000 2.040 123 K HN 0.368 nan 8.250 nan 0.000 0.487 124 K N 2.109 122.521 120.400 0.021 0.000 2.464 124 K HA 0.323 4.643 4.320 0.000 0.000 0.253 124 K C -2.762 173.850 176.600 0.020 0.000 0.933 124 K CA -2.125 54.173 56.287 0.018 0.000 0.801 124 K CB 1.401 33.908 32.500 0.012 0.000 1.271 124 K HN -0.029 nan 8.250 nan 0.000 0.430 125 P HA 0.185 nan 4.420 nan 0.000 0.274 125 P C -1.251 176.057 177.300 0.014 0.000 1.231 125 P CA -0.382 62.729 63.100 0.019 0.000 0.790 125 P CB 0.496 32.208 31.700 0.020 0.000 0.951 126 K N 0.802 121.209 120.400 0.013 0.000 2.222 126 K HA 0.170 4.490 4.320 0.000 0.000 0.243 126 K C 0.186 176.791 176.600 0.009 0.000 1.160 126 K CA -0.392 55.901 56.287 0.010 0.000 1.090 126 K CB -0.182 32.324 32.500 0.009 0.000 1.694 126 K HN 0.470 nan 8.250 nan 0.000 0.361 127 E N 1.438 121.643 120.200 0.008 0.000 2.723 127 E HA 0.264 4.614 4.350 0.000 0.000 0.219 127 E C -0.409 176.194 176.600 0.006 0.000 1.060 127 E CA -0.732 55.672 56.400 0.007 0.000 1.291 127 E CB 0.725 30.430 29.700 0.008 0.000 1.265 127 E HN 0.500 nan 8.360 nan 0.000 0.438 128 A N 0.000 122.823 122.820 0.005 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.039 52.037 0.004 0.000 0.836 128 A CB 0.000 19.002 19.000 0.004 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486