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 2hgp_1_O 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 -0.000 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 -0.000 0.000 0.726 6 T N -1.896 112.657 114.554 -0.000 0.000 2.781 6 T HA 0.026 4.376 4.350 0.000 0.000 0.432 6 T C 0.391 175.091 174.700 -0.000 0.000 1.377 6 T CA -0.422 61.678 62.100 -0.000 0.000 1.164 6 T CB -1.215 67.653 68.868 -0.000 0.000 1.669 6 T HN 0.227 nan 8.240 nan 0.000 0.439 7 I N 2.934 123.504 120.570 -0.000 0.000 2.392 7 I HA -0.229 3.941 4.170 0.000 0.000 0.171 7 I C 2.794 178.911 176.117 -0.000 0.000 0.970 7 I CA 1.733 63.033 61.300 -0.000 0.000 1.314 7 I CB -1.875 36.125 38.000 -0.000 0.000 1.065 7 I HN 0.909 nan 8.210 nan 0.000 0.402 8 N N 0.922 119.622 118.700 -0.000 0.000 2.150 8 N HA -0.322 4.418 4.740 0.000 0.000 0.196 8 N C 1.614 177.124 175.510 0.000 0.000 0.982 8 N CA 2.350 55.400 53.050 -0.000 0.000 0.896 8 N CB -0.681 37.806 38.487 -0.000 0.000 1.077 8 N HN 0.535 nan 8.380 nan 0.000 0.621 9 Q N 0.973 120.773 119.800 0.000 0.000 2.028 9 Q HA -0.201 4.139 4.340 0.000 0.000 0.213 9 Q C 2.497 178.497 176.000 0.000 0.000 1.017 9 Q CA 1.566 57.369 55.803 0.000 0.000 0.875 9 Q CB -0.649 28.090 28.738 0.000 0.000 0.962 9 Q HN 0.394 nan 8.270 nan 0.000 0.413 10 L N 0.326 121.549 121.223 -0.000 0.000 2.011 10 L HA -0.303 4.037 4.340 0.000 0.000 0.225 10 L C 2.443 179.313 176.870 -0.000 0.000 1.084 10 L CA 1.489 56.329 54.840 -0.000 0.000 0.791 10 L CB -0.520 41.539 42.059 -0.000 0.000 0.898 10 L HN 0.151 nan 8.230 nan 0.000 0.440 11 V N -0.671 119.243 119.914 -0.000 0.000 2.546 11 V HA -0.318 3.802 4.120 0.000 0.000 0.254 11 V C 2.491 178.585 176.094 0.000 0.000 1.076 11 V CA 2.080 64.380 62.300 0.000 0.000 1.087 11 V CB -0.786 31.037 31.823 -0.000 0.000 0.674 11 V HN 0.457 nan 8.190 nan 0.000 0.470 12 R N -0.235 120.265 120.500 0.000 0.000 2.189 12 R HA -0.024 4.316 4.340 0.000 0.000 0.203 12 R C 2.248 178.548 176.300 0.000 0.000 1.012 12 R CA 0.957 57.057 56.100 0.000 0.000 1.015 12 R CB 0.095 30.395 30.300 0.000 0.000 0.938 12 R HN 0.502 nan 8.270 nan 0.000 0.472 13 K N -0.702 119.698 120.400 0.000 0.000 2.078 13 K HA 0.102 4.422 4.320 0.000 0.000 0.203 13 K C 0.440 177.040 176.600 0.000 0.000 1.043 13 K CA 1.104 57.391 56.287 0.000 0.000 0.960 13 K CB 0.164 32.664 32.500 0.000 0.000 0.761 13 K HN 0.243 nan 8.250 nan 0.000 0.448 14 G N 0.276 109.076 108.800 0.000 0.000 2.627 14 G HA2 -0.228 3.732 3.960 0.000 0.000 0.214 14 G HA3 -0.228 3.732 3.960 0.000 0.000 0.214 14 G C -0.305 174.595 174.900 -0.000 0.000 1.331 14 G CA -0.042 45.058 45.100 0.000 0.000 0.891 14 G HN 0.338 nan 8.290 nan 0.000 0.539 15 R N -0.611 119.889 120.500 -0.000 0.000 2.518 15 R HA 0.305 4.645 4.340 0.000 0.000 0.419 15 R C 1.065 177.365 176.300 -0.000 0.000 0.902 15 R CA 0.428 56.528 56.100 -0.000 0.000 1.146 15 R CB 0.543 30.843 30.300 -0.000 0.000 1.652 15 R HN 0.709 nan 8.270 nan 0.000 0.555 16 E N 1.878 122.078 120.200 0.000 0.000 5.016 16 E HA -0.355 3.995 4.350 0.000 0.000 0.207 16 E C -0.574 176.026 176.600 0.000 0.000 0.988 16 E CA 2.329 58.730 56.400 0.000 0.000 1.638 16 E CB -0.341 29.360 29.700 0.000 0.000 1.784 16 E HN 0.356 nan 8.360 nan 0.000 0.368 17 K N -0.750 119.650 120.400 -0.000 0.000 7.330 17 K HA -0.209 4.111 4.320 0.000 0.000 0.618 17 K C 1.003 177.603 176.600 -0.000 0.000 2.584 17 K CA 0.970 57.257 56.287 -0.000 0.000 1.988 17 K CB -0.699 31.801 32.500 -0.000 0.000 2.207 17 K HN 0.224 nan 8.250 nan 0.000 0.233 18 V N 1.865 121.778 119.914 -0.001 0.000 2.321 18 V HA -0.211 3.909 4.120 0.000 0.000 0.200 18 V C 0.770 176.863 176.094 -0.001 0.000 0.881 18 V CA 1.596 63.895 62.300 -0.001 0.000 1.012 18 V CB -0.896 30.927 31.823 -0.002 0.000 0.673 18 V HN 1.119 nan 8.190 nan 0.000 0.519 19 R N -0.687 119.813 120.500 -0.001 0.000 2.237 19 R HA -0.033 4.307 4.340 0.000 0.000 0.340 19 R C -0.237 176.063 176.300 -0.001 0.000 1.015 19 R CA 0.171 56.271 56.100 0.000 0.000 0.565 19 R CB -1.241 29.059 30.300 0.001 0.000 1.775 19 R HN 0.841 nan 8.270 nan 0.000 0.421 20 K N 2.199 122.598 120.400 -0.002 0.000 2.339 20 K HA 0.014 4.334 4.320 0.000 0.000 0.260 20 K C 0.360 176.959 176.600 -0.002 0.000 0.989 20 K CA 0.277 56.562 56.287 -0.003 0.000 0.888 20 K CB 0.370 32.867 32.500 -0.005 0.000 0.983 20 K HN 0.347 nan 8.250 nan 0.000 0.515 21 K N 0.697 121.095 120.400 -0.003 0.000 3.278 21 K HA 0.080 4.400 4.320 0.000 0.000 0.200 21 K C -0.866 175.733 176.600 -0.001 0.000 1.107 21 K CA -0.255 56.032 56.287 -0.000 0.000 0.923 21 K CB 1.101 33.601 32.500 -0.000 0.000 0.787 21 K HN 0.569 nan 8.250 nan 0.000 0.481 22 S N 1.840 117.538 115.700 -0.002 0.000 4.573 22 S HA -0.186 4.284 4.470 0.000 0.000 0.281 22 S C 0.907 175.496 174.600 -0.018 0.000 0.666 22 S CA 0.388 58.585 58.200 -0.006 0.000 1.245 22 S CB -0.172 63.035 63.200 0.011 0.000 2.270 22 S HN 0.539 nan 8.310 nan 0.000 0.329 23 K N 3.345 123.719 120.400 -0.044 0.000 2.699 23 K HA 0.313 4.633 4.320 0.000 0.000 0.205 23 K C -0.331 176.195 176.600 -0.123 0.000 1.008 23 K CA 0.391 56.635 56.287 -0.072 0.000 1.100 23 K CB -0.115 32.334 32.500 -0.085 0.000 0.878 23 K HN 0.445 nan 8.250 nan 0.000 0.496 24 V N 1.173 121.041 119.914 -0.076 0.000 2.859 24 V HA 0.132 4.252 4.120 0.000 0.000 0.257 24 V C -2.684 173.483 176.094 0.122 0.000 1.691 24 V CA -1.036 61.219 62.300 -0.074 0.000 0.901 24 V CB 2.280 33.859 31.823 -0.407 0.000 1.246 24 V HN 0.171 nan 8.190 nan 0.000 0.466 25 P HA 0.247 nan 4.420 nan 0.000 0.211 25 P C 0.670 178.191 177.300 0.368 0.000 1.833 25 P CA 0.117 63.360 63.100 0.238 0.000 0.938 25 P CB 0.827 32.626 31.700 0.165 0.000 1.808 26 A N 1.470 124.555 122.820 0.440 0.000 2.298 26 A HA -0.029 4.291 4.320 0.000 0.000 0.215 26 A C 0.999 178.751 177.584 0.280 0.000 1.193 26 A CA 0.581 52.911 52.037 0.488 0.000 0.697 26 A CB -1.280 17.965 19.000 0.407 0.000 0.774 26 A HN 0.537 nan 8.150 nan 0.000 0.492 27 L N -4.145 117.231 121.223 0.256 0.000 0.585 27 L HA -0.329 4.011 4.340 0.000 0.000 0.356 27 L C 0.748 177.642 176.870 0.040 0.000 0.995 27 L CA 1.584 56.503 54.840 0.132 0.000 1.223 27 L CB -1.313 40.698 42.059 -0.079 0.000 0.010 27 L HN 0.595 nan 8.230 nan 0.000 0.091 28 K N 1.712 122.107 120.400 -0.007 0.000 9.800 28 K HA -0.340 3.980 4.320 0.000 0.000 0.507 28 K C 1.257 177.854 176.600 -0.004 0.000 0.439 28 K CA 2.982 59.256 56.287 -0.022 0.000 1.867 28 K CB -1.725 30.743 32.500 -0.053 0.000 0.862 28 K HN 2.409 nan 8.250 nan 0.000 1.107 29 G N -0.094 108.713 108.800 0.013 0.000 2.284 29 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 29 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 29 G C 0.327 175.213 174.900 -0.024 0.000 1.009 29 G CA 0.606 45.713 45.100 0.012 0.000 0.625 29 G HN 1.145 nan 8.290 nan 0.000 0.501 30 A N 1.692 124.482 122.820 -0.051 0.000 2.667 30 A HA 0.348 4.668 4.320 0.000 0.000 0.225 30 A C 0.231 177.700 177.584 -0.192 0.000 1.190 30 A CA 1.413 53.385 52.037 -0.108 0.000 0.961 30 A CB -0.413 18.532 19.000 -0.092 0.000 1.011 30 A HN 0.369 nan 8.150 nan 0.000 0.503 31 P HA -0.162 nan 4.420 nan 0.000 0.211 31 P C 0.017 176.801 177.300 -0.859 0.000 0.948 31 P CA 1.991 64.545 63.100 -0.910 0.000 1.010 31 P CB -0.130 30.819 31.700 -1.253 0.000 0.737 32 F N -4.376 115.600 119.950 0.043 0.000 2.601 32 F HA 0.602 5.129 4.527 0.000 0.000 0.309 32 F C 0.240 176.071 175.800 0.051 0.000 1.089 32 F CA -1.302 56.730 58.000 0.053 0.000 0.940 32 F CB 1.113 40.132 39.000 0.032 0.000 1.273 32 F HN -0.393 nan 8.300 nan 0.000 0.450 33 R N 1.833 122.464 120.500 0.218 0.000 2.312 33 R HA 0.457 4.797 4.340 0.000 0.000 0.311 33 R C -0.510 175.891 176.300 0.169 0.000 1.004 33 R CA -0.606 55.574 56.100 0.133 0.000 0.902 33 R CB 0.932 31.278 30.300 0.077 0.000 1.073 33 R HN 0.812 nan 8.270 nan 0.000 0.457 34 R N 2.523 123.136 120.500 0.189 0.000 2.357 34 R HA 0.624 4.964 4.340 0.000 0.000 0.296 34 R C -0.624 175.781 176.300 0.175 0.000 1.052 34 R CA 0.035 56.314 56.100 0.298 0.000 0.988 34 R CB 1.012 31.552 30.300 0.399 0.000 1.025 34 R HN 0.800 nan 8.270 nan 0.000 0.469 35 G N 1.263 110.175 108.800 0.186 0.000 2.578 35 G HA2 0.410 4.370 3.960 0.000 0.000 0.302 35 G HA3 0.410 4.370 3.960 0.000 0.000 0.302 35 G C -1.876 173.058 174.900 0.057 0.000 1.243 35 G CA -0.139 45.008 45.100 0.079 0.000 0.843 35 G HN 0.615 nan 8.290 nan 0.000 0.486 36 V N -0.369 119.553 119.914 0.013 0.000 2.851 36 V HA 0.553 4.673 4.120 0.000 0.000 0.307 36 V C 0.304 176.389 176.094 -0.016 0.000 1.129 36 V CA -0.446 61.847 62.300 -0.011 0.000 0.932 36 V CB 1.040 32.821 31.823 -0.069 0.000 1.024 36 V HN 1.709 nan 8.190 nan 0.000 0.426 37 C N 3.738 123.033 119.300 -0.009 0.000 2.580 37 C HA 0.773 5.232 4.460 0.000 0.000 0.371 37 C C 1.534 176.519 174.990 -0.008 0.000 1.308 37 C CA 0.915 59.928 59.018 -0.007 0.000 2.428 37 C CB 0.907 28.643 27.740 -0.006 0.000 2.529 37 C HN 1.201 nan 8.230 nan 0.000 0.657 38 T N -0.052 114.500 114.554 -0.003 0.000 3.221 38 T HA 0.196 4.546 4.350 0.000 0.000 0.250 38 T C 0.082 174.786 174.700 0.007 0.000 0.988 38 T CA 0.460 62.563 62.100 0.006 0.000 1.163 38 T CB -0.282 68.586 68.868 0.000 0.000 1.098 38 T HN 0.716 nan 8.240 nan 0.000 0.422 39 V N 3.381 123.295 119.914 0.001 0.000 2.370 39 V HA 0.538 4.658 4.120 0.000 0.000 0.279 39 V C 0.063 176.156 176.094 -0.003 0.000 1.029 39 V CA -0.575 61.725 62.300 0.001 0.000 0.870 39 V CB 1.468 33.292 31.823 0.003 0.000 0.984 39 V HN 0.386 nan 8.190 nan 0.000 0.451 40 V N 5.468 125.379 119.914 -0.005 0.000 2.759 40 V HA 0.268 4.388 4.120 0.000 0.000 0.342 40 V C 1.098 177.196 176.094 0.007 0.000 1.228 40 V CA -0.172 62.122 62.300 -0.010 0.000 1.302 40 V CB -0.159 31.639 31.823 -0.042 0.000 1.496 40 V HN 0.875 nan 8.190 nan 0.000 0.628 41 R N 1.064 121.571 120.500 0.011 0.000 1.633 41 R HA 0.284 4.624 4.340 0.000 0.000 0.129 41 R C 0.494 176.808 176.300 0.024 0.000 0.840 41 R CA 1.456 57.565 56.100 0.016 0.000 1.694 41 R CB 0.206 30.514 30.300 0.014 0.000 0.620 41 R HN 0.488 nan 8.270 nan 0.000 0.667 42 T N -1.173 113.393 114.554 0.020 0.000 3.157 42 T HA 0.311 4.661 4.350 0.000 0.000 0.379 42 T C -2.040 172.676 174.700 0.027 0.000 1.810 42 T CA -0.689 61.424 62.100 0.021 0.000 1.071 42 T CB 0.391 69.273 68.868 0.024 0.000 1.760 42 T HN 0.161 nan 8.240 nan 0.000 0.500 43 V N 3.556 123.492 119.914 0.037 0.000 3.012 43 V HA 0.728 4.848 4.120 0.000 0.000 0.307 43 V C 0.799 176.922 176.094 0.049 0.000 1.166 43 V CA -0.274 62.051 62.300 0.042 0.000 0.974 43 V CB 2.323 34.175 31.823 0.047 0.000 1.040 43 V HN 1.311 nan 8.190 nan 0.000 0.428 44 T N 1.834 116.412 114.554 0.039 0.000 2.748 44 T HA 0.396 4.746 4.350 0.000 0.000 0.304 44 T C -2.475 172.251 174.700 0.043 0.000 1.041 44 T CA -1.112 61.011 62.100 0.038 0.000 1.033 44 T CB 1.146 70.030 68.868 0.028 0.000 0.995 44 T HN 0.548 nan 8.240 nan 0.000 0.536 45 P HA 0.272 nan 4.420 nan 0.000 0.293 45 P C 0.563 177.878 177.300 0.025 0.000 1.313 45 P CA -0.717 62.404 63.100 0.034 0.000 0.787 45 P CB 1.435 33.153 31.700 0.030 0.000 0.910 46 K N 4.271 124.685 120.400 0.024 0.000 2.512 46 K HA -0.207 4.113 4.320 0.000 0.000 0.227 46 K C 0.908 177.516 176.600 0.013 0.000 0.699 46 K CA 2.310 58.608 56.287 0.018 0.000 0.890 46 K CB -0.145 32.364 32.500 0.015 0.000 0.354 46 K HN 0.519 nan 8.250 nan 0.000 0.998 47 K N -0.181 120.225 120.400 0.010 0.000 2.896 47 K HA 0.249 4.569 4.320 0.000 0.000 0.210 47 K C -2.175 174.428 176.600 0.006 0.000 1.116 47 K CA -0.720 55.571 56.287 0.008 0.000 1.050 47 K CB 1.560 34.064 32.500 0.006 0.000 0.812 47 K HN 0.309 nan 8.250 nan 0.000 0.462 48 P HA 0.227 nan 4.420 nan 0.000 0.330 48 P C -0.607 176.696 177.300 0.005 0.000 0.964 48 P CA 0.207 63.310 63.100 0.004 0.000 1.508 48 P CB 0.574 32.276 31.700 0.002 0.000 1.013 49 N N -0.434 118.271 118.700 0.008 0.000 2.653 49 N HA 0.488 5.228 4.740 0.000 0.000 0.294 49 N C -1.024 174.493 175.510 0.013 0.000 1.305 49 N CA -0.410 52.645 53.050 0.009 0.000 0.827 49 N CB 1.215 39.708 38.487 0.008 0.000 1.415 49 N HN -0.040 nan 8.380 nan 0.000 0.546 50 S N -1.022 114.686 115.700 0.013 0.000 2.557 50 S HA 0.868 5.338 4.470 0.000 0.000 0.291 50 S C -0.623 173.987 174.600 0.018 0.000 1.116 50 S CA 0.457 58.667 58.200 0.015 0.000 0.992 50 S CB 0.412 63.619 63.200 0.012 0.000 1.028 50 S HN 0.923 nan 8.310 nan 0.000 0.484 51 A N 3.057 125.890 122.820 0.022 0.000 3.567 51 A HA 0.428 4.748 4.320 0.000 0.000 0.068 51 A C -1.860 175.741 177.584 0.030 0.000 1.302 51 A CA -0.090 51.961 52.037 0.023 0.000 1.226 51 A CB -0.956 18.058 19.000 0.024 0.000 0.916 51 A HN 2.074 nan 8.150 nan 0.000 0.431 52 L N -2.827 118.418 121.223 0.037 0.000 2.700 52 L HA 0.890 5.230 4.340 0.000 0.000 0.255 52 L C -1.013 175.893 176.870 0.061 0.000 0.933 52 L CA -0.986 53.881 54.840 0.045 0.000 0.920 52 L CB 1.654 43.733 42.059 0.033 0.000 1.472 52 L HN 0.775 nan 8.230 nan 0.000 0.426 53 R N 0.882 121.436 120.500 0.090 0.000 2.720 53 R HA 0.610 4.950 4.340 0.000 0.000 0.272 53 R C -0.968 175.338 176.300 0.010 0.000 0.991 53 R CA -0.980 55.204 56.100 0.140 0.000 1.010 53 R CB 1.094 31.610 30.300 0.361 0.000 1.141 53 R HN 0.411 nan 8.270 nan 0.000 0.494 54 K N 1.034 121.333 120.400 -0.168 0.000 2.294 54 K HA 0.116 4.436 4.320 0.000 0.000 0.288 54 K C -0.773 175.646 176.600 -0.301 0.000 1.072 54 K CA 0.010 56.136 56.287 -0.267 0.000 0.960 54 K CB 0.428 32.684 32.500 -0.407 0.000 1.043 54 K HN 0.269 nan 8.250 nan 0.000 0.455 55 V N 3.292 123.146 119.914 -0.101 0.000 2.409 55 V HA 0.061 4.181 4.120 0.000 0.000 0.270 55 V C 0.397 176.468 176.094 -0.040 0.000 1.019 55 V CA -0.202 62.071 62.300 -0.045 0.000 1.066 55 V CB -0.044 31.780 31.823 0.001 0.000 1.021 55 V HN 0.710 nan 8.190 nan 0.000 0.476 56 A N 7.312 130.109 122.820 -0.039 0.000 2.444 56 A HA 0.524 4.844 4.320 0.000 0.000 0.332 56 A C 0.198 177.786 177.584 0.007 0.000 1.430 56 A CA -0.618 51.410 52.037 -0.014 0.000 0.975 56 A CB 0.055 19.050 19.000 -0.008 0.000 1.147 56 A HN 0.765 nan 8.150 nan 0.000 0.524 57 K N 1.795 122.195 120.400 0.001 0.000 2.274 57 K HA 0.689 5.009 4.320 0.000 0.000 0.262 57 K C -1.086 175.509 176.600 -0.008 0.000 0.961 57 K CA -0.497 55.789 56.287 -0.003 0.000 0.833 57 K CB 2.209 34.709 32.500 -0.001 0.000 1.102 57 K HN 0.381 nan 8.250 nan 0.000 0.436 58 V N 1.750 121.653 119.914 -0.018 0.000 3.188 58 V HA 0.452 4.572 4.120 0.000 0.000 0.305 58 V C -1.055 175.028 176.094 -0.018 0.000 1.232 58 V CA -1.108 61.183 62.300 -0.015 0.000 1.043 58 V CB 2.581 34.401 31.823 -0.004 0.000 1.068 58 V HN 0.768 nan 8.190 nan 0.000 0.439 59 R N 2.730 123.226 120.500 -0.007 0.000 2.562 59 R HA 0.867 5.207 4.340 0.000 0.000 0.298 59 R C -1.432 174.880 176.300 0.020 0.000 0.961 59 R CA -0.422 55.684 56.100 0.009 0.000 0.881 59 R CB 1.484 31.781 30.300 -0.004 0.000 1.159 59 R HN 0.671 nan 8.270 nan 0.000 0.450 60 L N 0.062 121.321 121.223 0.059 0.000 2.485 60 L HA 0.526 4.866 4.340 0.000 0.000 0.245 60 L C -0.617 176.279 176.870 0.044 0.000 1.137 60 L CA -0.807 54.064 54.840 0.051 0.000 0.954 60 L CB 0.183 42.286 42.059 0.073 0.000 1.560 60 L HN 0.749 nan 8.230 nan 0.000 0.403 61 T N 0.158 114.712 114.554 -0.000 0.000 2.666 61 T HA 0.341 4.691 4.350 0.000 0.000 0.265 61 T C 0.595 175.191 174.700 -0.173 0.000 1.009 61 T CA 0.608 62.669 62.100 -0.065 0.000 1.238 61 T CB -1.204 67.625 68.868 -0.066 0.000 0.969 61 T HN 1.988 nan 8.240 nan 0.000 0.515 62 S N 0.687 116.310 115.700 -0.127 0.000 3.941 62 S HA 0.035 4.505 4.470 0.000 0.000 0.314 62 S C 0.992 175.636 174.600 0.073 0.000 1.071 62 S CA 0.113 58.216 58.200 -0.162 0.000 0.826 62 S CB -2.091 60.752 63.200 -0.594 0.000 0.795 62 S HN 2.516 nan 8.310 nan 0.000 0.622 63 G N 0.384 109.227 108.800 0.072 0.000 2.451 63 G HA2 -0.286 3.674 3.960 0.000 0.000 0.296 63 G HA3 -0.286 3.674 3.960 0.000 0.000 0.296 63 G C -0.162 174.858 174.900 0.201 0.000 0.922 63 G CA 1.004 46.162 45.100 0.097 0.000 1.074 63 G HN 1.150 nan 8.290 nan 0.000 0.509 64 Y N -0.039 120.240 120.300 -0.035 0.000 2.360 64 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 64 Y C 0.222 176.092 175.900 -0.051 0.000 1.039 64 Y CA -1.589 56.484 58.100 -0.045 0.000 1.109 64 Y CB 2.066 40.493 38.460 -0.056 0.000 1.201 64 Y HN 0.478 nan 8.280 nan 0.000 0.458 65 E N 2.119 122.253 120.200 -0.111 0.000 2.388 65 E HA 0.681 5.031 4.350 0.000 0.000 0.289 65 E C -1.419 175.093 176.600 -0.146 0.000 0.944 65 E CA -0.818 55.526 56.400 -0.093 0.000 0.792 65 E CB 1.256 30.928 29.700 -0.047 0.000 1.239 65 E HN 0.348 nan 8.360 nan 0.000 0.412 66 V N -1.830 118.014 119.914 -0.118 0.000 3.245 66 V HA 0.761 4.881 4.120 0.000 0.000 0.297 66 V C -0.795 175.269 176.094 -0.051 0.000 1.748 66 V CA -0.746 61.497 62.300 -0.096 0.000 0.993 66 V CB 1.043 32.786 31.823 -0.133 0.000 1.094 66 V HN 0.890 nan 8.190 nan 0.000 0.485 67 T N -1.142 113.408 114.554 -0.007 0.000 2.859 67 T HA 0.974 5.324 4.350 0.000 0.000 0.281 67 T C -0.310 174.450 174.700 0.100 0.000 1.005 67 T CA 0.077 62.200 62.100 0.038 0.000 1.025 67 T CB 1.441 70.340 68.868 0.051 0.000 0.977 67 T HN 2.419 nan 8.240 nan 0.000 0.458 68 A N 1.831 124.719 122.820 0.112 0.000 2.609 68 A HA 0.649 4.969 4.320 0.000 0.000 0.291 68 A C -1.714 175.990 177.584 0.200 0.000 1.096 68 A CA -1.050 51.102 52.037 0.191 0.000 0.684 68 A CB 0.934 20.045 19.000 0.185 0.000 1.282 68 A HN 0.884 nan 8.150 nan 0.000 0.412 69 Y N 0.703 121.102 120.300 0.165 0.000 2.319 69 Y HA 0.498 5.048 4.550 0.000 0.000 0.328 69 Y C 0.336 176.288 175.900 0.086 0.000 1.133 69 Y CA -0.069 58.108 58.100 0.128 0.000 1.265 69 Y CB 0.654 39.201 38.460 0.145 0.000 1.218 69 Y HN 0.446 nan 8.280 nan 0.000 0.508 70 I N 9.486 129.651 120.570 -0.674 0.000 2.206 70 I HA 0.154 4.324 4.170 0.000 0.000 0.292 70 I C -1.980 173.845 176.117 -0.487 0.000 1.156 70 I CA -1.710 59.337 61.300 -0.420 0.000 1.356 70 I CB -0.486 37.343 38.000 -0.285 0.000 1.494 70 I HN 0.433 nan 8.210 nan 0.000 0.601 71 P HA 0.213 nan 4.420 nan 0.000 0.293 71 P C 0.142 177.364 177.300 -0.130 0.000 1.298 71 P CA 0.168 63.300 63.100 0.052 0.000 0.757 71 P CB 0.738 32.343 31.700 -0.158 0.000 1.262 72 G N 0.434 109.157 108.800 -0.128 0.000 3.445 72 G HA2 -0.144 3.816 3.960 0.000 0.000 0.680 72 G HA3 -0.144 3.816 3.960 0.000 0.000 0.680 72 G C 0.644 175.576 174.900 0.052 0.000 0.972 72 G CA -0.246 44.860 45.100 0.011 0.000 0.798 72 G HN 0.405 nan 8.290 nan 0.000 0.461 73 E N 0.536 120.811 120.200 0.125 0.000 2.149 73 E HA -0.166 4.184 4.350 0.000 0.000 0.215 73 E C 1.957 178.545 176.600 -0.021 0.000 1.055 73 E CA 2.282 58.712 56.400 0.050 0.000 0.870 73 E CB -0.446 29.289 29.700 0.059 0.000 0.764 73 E HN 1.289 nan 8.360 nan 0.000 0.463 74 G N -1.352 107.452 108.800 0.006 0.000 2.537 74 G HA2 0.605 4.565 3.960 0.000 0.000 0.323 74 G HA3 0.605 4.565 3.960 0.000 0.000 0.323 74 G C -0.427 174.523 174.900 0.084 0.000 1.207 74 G CA 0.104 45.215 45.100 0.018 0.000 0.976 74 G HN 0.483 nan 8.290 nan 0.000 0.487 75 H N -1.740 117.326 119.070 -0.007 0.000 3.365 75 H HA 0.574 5.130 4.556 0.000 0.000 0.287 75 H C -0.378 174.942 175.328 -0.013 0.000 1.597 75 H CA -0.563 55.474 56.048 -0.017 0.000 1.192 75 H CB 0.746 30.486 29.762 -0.038 0.000 1.829 75 H HN 0.654 nan 8.280 nan 0.000 0.739 76 N N -0.255 118.312 118.700 -0.221 0.000 3.630 76 N HA 0.113 4.853 4.740 0.000 0.000 0.366 76 N C -1.362 173.957 175.510 -0.318 0.000 1.250 76 N CA -0.186 52.680 53.050 -0.306 0.000 0.728 76 N CB 1.354 39.782 38.487 -0.098 0.000 3.123 76 N HN 0.730 nan 8.380 nan 0.000 0.452 77 L N 0.675 121.808 121.223 -0.150 0.000 2.629 77 L HA -0.197 4.143 4.340 0.000 0.000 0.595 77 L C -0.812 176.000 176.870 -0.095 0.000 1.000 77 L CA 0.167 54.952 54.840 -0.092 0.000 1.304 77 L CB -0.869 41.151 42.059 -0.065 0.000 1.841 77 L HN 0.665 nan 8.230 nan 0.000 0.901 78 Q N 1.851 121.624 119.800 -0.045 0.000 2.173 78 Q HA 0.330 4.670 4.340 0.000 0.000 0.186 78 Q C 1.132 177.144 176.000 0.020 0.000 1.018 78 Q CA -0.078 55.712 55.803 -0.022 0.000 1.064 78 Q CB 0.524 29.257 28.738 -0.009 0.000 1.130 78 Q HN 0.540 nan 8.270 nan 0.000 0.553 79 E N 0.007 120.238 120.200 0.052 0.000 2.045 79 E HA -0.244 4.106 4.350 0.000 0.000 0.212 79 E C 0.373 177.040 176.600 0.110 0.000 1.039 79 E CA 1.683 58.138 56.400 0.092 0.000 0.860 79 E CB -0.374 29.429 29.700 0.172 0.000 0.776 79 E HN 0.424 nan 8.360 nan 0.000 0.467 80 H N 0.330 119.388 119.070 -0.019 0.000 4.787 80 H HA 0.184 4.740 4.556 0.000 0.000 0.172 80 H C -0.903 174.416 175.328 -0.015 0.000 1.110 80 H CA 0.095 56.133 56.048 -0.016 0.000 1.314 80 H CB -0.520 29.232 29.762 -0.017 0.000 1.491 80 H HN -0.087 nan 8.280 nan 0.000 0.894 81 S N 0.264 115.985 115.700 0.035 0.000 2.707 81 S HA 0.356 4.826 4.470 0.000 0.000 0.303 81 S C 0.137 174.748 174.600 0.017 0.000 1.132 81 S CA -0.840 57.374 58.200 0.024 0.000 1.046 81 S CB 1.703 64.910 63.200 0.012 0.000 1.004 81 S HN 0.068 nan 8.310 nan 0.000 0.483 82 V N 3.082 123.015 119.914 0.032 0.000 3.596 82 V HA 0.804 4.924 4.120 0.000 0.000 0.288 82 V C 0.741 176.929 176.094 0.157 0.000 1.021 82 V CA -0.123 62.221 62.300 0.074 0.000 1.020 82 V CB 1.423 33.263 31.823 0.028 0.000 1.243 82 V HN 0.787 nan 8.190 nan 0.000 0.433 83 V N -0.151 119.947 119.914 0.306 0.000 3.319 83 V HA 0.366 4.486 4.120 0.000 0.000 0.300 83 V C -2.226 173.976 176.094 0.180 0.000 2.034 83 V CA 0.289 62.717 62.300 0.214 0.000 0.930 83 V CB 0.891 32.752 31.823 0.063 0.000 1.118 83 V HN 1.074 nan 8.190 nan 0.000 0.428 84 L N 0.336 121.560 121.223 0.002 0.000 2.838 84 L HA 0.803 5.143 4.340 0.000 0.000 0.266 84 L C -1.921 174.965 176.870 0.027 0.000 1.040 84 L CA -0.557 54.301 54.840 0.029 0.000 0.906 84 L CB 1.841 43.891 42.059 -0.014 0.000 1.501 84 L HN 0.933 nan 8.230 nan 0.000 0.407 85 I N 1.541 122.169 120.570 0.098 0.000 2.378 85 I HA 0.434 4.604 4.170 0.000 0.000 0.291 85 I C 0.745 177.006 176.117 0.240 0.000 0.992 85 I CA -0.288 61.104 61.300 0.153 0.000 1.154 85 I CB 1.256 39.338 38.000 0.138 0.000 1.315 85 I HN 0.740 nan 8.210 nan 0.000 0.448 86 R N 6.074 126.724 120.500 0.250 0.000 2.359 86 R HA 0.462 4.802 4.340 0.000 0.000 0.231 86 R C 0.552 177.042 176.300 0.316 0.000 0.913 86 R CA 0.256 56.574 56.100 0.363 0.000 1.075 86 R CB -0.192 30.220 30.300 0.187 0.000 1.087 86 R HN 0.769 nan 8.270 nan 0.000 0.515 87 G N -0.142 108.810 108.800 0.254 0.000 2.967 87 G HA2 0.101 4.061 3.960 0.000 0.000 0.684 87 G HA3 0.101 4.061 3.960 0.000 0.000 0.684 87 G C -0.027 174.613 174.900 -0.433 0.000 1.596 87 G CA -0.345 44.801 45.100 0.078 0.000 1.102 87 G HN 0.817 nan 8.290 nan 0.000 0.596 88 G N 1.650 109.918 108.800 -0.887 0.000 1.788 88 G HA2 0.555 4.515 3.960 0.000 0.000 0.267 88 G HA3 0.555 4.515 3.960 0.000 0.000 0.267 88 G C -0.073 174.536 174.900 -0.486 0.000 1.786 88 G CA -0.251 44.347 45.100 -0.836 0.000 0.915 88 G HN 0.749 nan 8.290 nan 0.000 0.625 89 R N 0.024 120.375 120.500 -0.248 0.000 2.802 89 R HA 0.228 4.568 4.340 0.000 0.000 0.264 89 R C -0.117 176.172 176.300 -0.019 0.000 0.996 89 R CA 0.296 56.316 56.100 -0.132 0.000 1.123 89 R CB 0.809 31.044 30.300 -0.110 0.000 0.996 89 R HN 0.467 nan 8.270 nan 0.000 0.444 90 V N 2.430 122.346 119.914 0.004 0.000 2.811 90 V HA 0.066 4.186 4.120 0.000 0.000 0.266 90 V C 0.139 176.225 176.094 -0.013 0.000 0.872 90 V CA -0.640 61.660 62.300 0.001 0.000 0.992 90 V CB 0.833 32.666 31.823 0.016 0.000 1.016 90 V HN 0.651 nan 8.190 nan 0.000 0.496 91 K N 1.951 122.340 120.400 -0.018 0.000 2.561 91 K HA 0.007 4.327 4.320 0.000 0.000 0.280 91 K C 0.724 177.316 176.600 -0.013 0.000 0.975 91 K CA 1.813 58.093 56.287 -0.012 0.000 1.024 91 K CB 0.237 32.728 32.500 -0.015 0.000 0.883 91 K HN 0.719 nan 8.250 nan 0.000 0.496 92 D N 1.521 121.922 120.400 0.001 0.000 2.880 92 D HA -0.130 4.510 4.640 0.000 0.000 0.190 92 D C -1.024 175.292 176.300 0.027 0.000 0.883 92 D CA 1.079 55.084 54.000 0.008 0.000 0.962 92 D CB -1.359 39.438 40.800 -0.004 0.000 1.050 92 D HN 0.497 nan 8.370 nan 0.000 0.459 93 L N -3.792 117.453 121.223 0.036 0.000 2.318 93 L HA 0.496 4.836 4.340 0.000 0.000 0.263 93 L C -2.592 174.312 176.870 0.056 0.000 1.461 93 L CA -1.614 53.260 54.840 0.057 0.000 0.749 93 L CB 0.265 42.382 42.059 0.096 0.000 0.917 93 L HN -0.301 nan 8.230 nan 0.000 0.531 94 P HA 0.030 nan 4.420 nan 0.000 0.270 94 P C 1.303 178.630 177.300 0.044 0.000 1.167 94 P CA 2.249 65.369 63.100 0.033 0.000 0.759 94 P CB 0.493 32.207 31.700 0.023 0.000 0.777 95 G N 0.553 109.378 108.800 0.042 0.000 2.184 95 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 95 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 95 G C 0.384 175.339 174.900 0.092 0.000 0.975 95 G CA 0.090 45.225 45.100 0.058 0.000 0.642 95 G HN 0.527 nan 8.290 nan 0.000 0.536 96 V N 1.086 121.057 119.914 0.095 0.000 3.067 96 V HA 0.239 4.359 4.120 0.000 0.000 0.388 96 V C 1.970 178.130 176.094 0.111 0.000 1.330 96 V CA 0.724 63.107 62.300 0.139 0.000 1.501 96 V CB 0.097 32.020 31.823 0.167 0.000 1.382 96 V HN 0.438 nan 8.190 nan 0.000 0.532 97 R N 0.372 120.942 120.500 0.116 0.000 2.397 97 R HA -0.046 4.294 4.340 0.000 0.000 0.213 97 R C -0.268 175.828 176.300 -0.340 0.000 1.102 97 R CA 1.104 57.145 56.100 -0.097 0.000 1.040 97 R CB 0.092 30.312 30.300 -0.132 0.000 0.844 97 R HN 0.585 nan 8.270 nan 0.000 0.478 98 Y N -2.611 117.622 120.300 -0.111 0.000 2.853 98 Y HA 0.324 4.874 4.550 0.000 0.000 0.326 98 Y C -0.404 175.389 175.900 -0.177 0.000 1.384 98 Y CA -1.560 56.398 58.100 -0.237 0.000 1.077 98 Y CB 1.000 39.409 38.460 -0.085 0.000 1.395 98 Y HN 0.042 nan 8.280 nan 0.000 0.451 99 H N -1.326 117.905 119.070 0.268 0.000 2.948 99 H HA 0.676 5.232 4.556 0.000 0.000 0.315 99 H C -0.630 174.757 175.328 0.098 0.000 1.360 99 H CA -1.183 54.970 56.048 0.175 0.000 1.125 99 H CB 0.191 30.066 29.762 0.187 0.000 1.844 99 H HN 0.425 nan 8.280 nan 0.000 0.529 100 I N 0.008 120.707 120.570 0.215 0.000 3.545 100 I HA 0.519 4.689 4.170 0.000 0.000 0.207 100 I C 0.114 176.227 176.117 -0.007 0.000 1.437 100 I CA -1.064 60.281 61.300 0.074 0.000 0.700 100 I CB -0.380 37.626 38.000 0.010 0.000 1.832 100 I HN 0.616 nan 8.210 nan 0.000 0.908 101 V N -0.957 118.900 119.914 -0.095 0.000 3.029 101 V HA 0.268 4.388 4.120 0.000 0.000 0.252 101 V C -0.176 175.818 176.094 -0.166 0.000 1.161 101 V CA -1.051 61.148 62.300 -0.168 0.000 0.948 101 V CB 0.440 32.133 31.823 -0.216 0.000 1.055 101 V HN 0.668 nan 8.190 nan 0.000 0.496 102 R N 2.777 123.188 120.500 -0.149 0.000 2.669 102 R HA 0.181 4.521 4.340 0.000 0.000 0.283 102 R C 1.467 177.710 176.300 -0.095 0.000 0.851 102 R CA 1.416 57.457 56.100 -0.099 0.000 1.126 102 R CB -0.336 29.921 30.300 -0.072 0.000 0.883 102 R HN 1.823 nan 8.270 nan 0.000 0.418 103 G N 1.228 109.982 108.800 -0.076 0.000 2.232 103 G HA2 -0.287 3.673 3.960 0.000 0.000 0.226 103 G HA3 -0.287 3.673 3.960 0.000 0.000 0.226 103 G C 0.201 175.030 174.900 -0.118 0.000 0.996 103 G CA -0.148 44.907 45.100 -0.074 0.000 0.626 103 G HN 0.461 nan 8.290 nan 0.000 0.509 104 V N 2.840 122.638 119.914 -0.193 0.000 2.479 104 V HA 0.191 4.311 4.120 0.000 0.000 0.284 104 V C 1.616 177.578 176.094 -0.220 0.000 0.981 104 V CA 1.461 63.530 62.300 -0.386 0.000 1.139 104 V CB -1.880 29.695 31.823 -0.412 0.000 0.947 104 V HN 0.635 nan 8.190 nan 0.000 0.468 105 Y N 1.522 121.814 120.300 -0.012 0.000 2.715 105 Y HA -0.467 4.083 4.550 0.000 0.000 0.479 105 Y C 1.692 177.588 175.900 -0.007 0.000 1.061 105 Y CA 1.733 59.830 58.100 -0.005 0.000 2.996 105 Y CB -1.382 37.077 38.460 -0.003 0.000 1.057 105 Y HN 0.547 nan 8.280 nan 0.000 0.597 106 D N 0.959 121.490 120.400 0.219 0.000 2.041 106 D HA 0.264 4.904 4.640 0.000 0.000 0.263 106 D C 0.946 177.278 176.300 0.053 0.000 1.038 106 D CA 0.847 54.909 54.000 0.104 0.000 0.903 106 D CB -0.940 39.913 40.800 0.088 0.000 1.013 106 D HN 0.611 nan 8.370 nan 0.000 0.408 107 A N 0.527 123.368 122.820 0.034 0.000 2.552 107 A HA 0.214 4.534 4.320 0.000 0.000 0.275 107 A C 0.752 178.337 177.584 0.001 0.000 0.917 107 A CA 0.804 52.846 52.037 0.009 0.000 1.021 107 A CB -0.490 18.508 19.000 -0.004 0.000 0.774 107 A HN 0.389 nan 8.150 nan 0.000 0.426 108 A N 2.994 125.819 122.820 0.008 0.000 2.918 108 A HA 0.805 5.125 4.320 0.000 0.000 0.217 108 A C 0.955 178.540 177.584 0.002 0.000 1.936 108 A CA 0.256 52.297 52.037 0.007 0.000 0.878 108 A CB -0.201 18.808 19.000 0.015 0.000 1.828 108 A HN 2.175 nan 8.150 nan 0.000 0.716 109 G N -2.177 106.630 108.800 0.011 0.000 2.574 109 G HA2 0.542 4.502 3.960 0.000 0.000 0.299 109 G HA3 0.542 4.502 3.960 0.000 0.000 0.299 109 G C -0.297 174.623 174.900 0.033 0.000 1.298 109 G CA 0.054 45.164 45.100 0.017 0.000 0.952 109 G HN 1.556 nan 8.290 nan 0.000 0.477 110 V N -0.029 119.916 119.914 0.052 0.000 2.516 110 V HA 0.090 4.210 4.120 0.000 0.000 0.240 110 V C 0.784 176.903 176.094 0.042 0.000 1.084 110 V CA -0.586 61.751 62.300 0.062 0.000 1.254 110 V CB -2.086 29.798 31.823 0.100 0.000 1.224 110 V HN 0.585 nan 8.190 nan 0.000 0.480 111 K N 2.400 122.820 120.400 0.033 0.000 2.457 111 K HA -0.020 4.300 4.320 0.000 0.000 0.269 111 K C 0.588 177.201 176.600 0.021 0.000 0.969 111 K CA 0.496 56.797 56.287 0.024 0.000 0.921 111 K CB -0.069 32.444 32.500 0.023 0.000 0.940 111 K HN 0.735 nan 8.250 nan 0.000 0.517 112 D N 1.229 121.638 120.400 0.015 0.000 2.829 112 D HA -0.212 4.428 4.640 0.000 0.000 0.219 112 D C -0.236 176.069 176.300 0.008 0.000 1.239 112 D CA 1.159 55.165 54.000 0.010 0.000 0.685 112 D CB -0.324 40.482 40.800 0.009 0.000 0.950 112 D HN 0.304 nan 8.370 nan 0.000 0.398 113 R N 0.066 120.571 120.500 0.008 0.000 2.939 113 R HA 0.560 4.900 4.340 0.000 0.000 0.254 113 R C 1.272 177.569 176.300 -0.005 0.000 1.123 113 R CA -0.557 55.545 56.100 0.002 0.000 1.020 113 R CB 1.738 32.045 30.300 0.012 0.000 1.206 113 R HN 0.045 nan 8.270 nan 0.000 0.491 114 K N 0.532 120.923 120.400 -0.016 0.000 2.797 114 K HA 0.276 4.596 4.320 0.000 0.000 0.234 114 K C -0.057 176.528 176.600 -0.025 0.000 1.805 114 K CA -0.414 55.863 56.287 -0.017 0.000 1.052 114 K CB 0.325 32.814 32.500 -0.017 0.000 2.129 114 K HN 0.217 nan 8.250 nan 0.000 0.412 115 K N 1.982 122.360 120.400 -0.037 0.000 2.132 115 K HA 0.223 4.543 4.320 0.000 0.000 0.240 115 K C -0.285 176.279 176.600 -0.060 0.000 1.036 115 K CA -0.033 56.227 56.287 -0.045 0.000 0.888 115 K CB 0.456 32.926 32.500 -0.050 0.000 1.071 115 K HN 0.135 nan 8.250 nan 0.000 0.502 116 S N 0.730 116.394 115.700 -0.059 0.000 4.216 116 S HA -0.185 4.285 4.470 0.000 0.000 0.260 116 S C 0.512 175.077 174.600 -0.058 0.000 0.746 116 S CA 0.569 58.728 58.200 -0.067 0.000 1.304 116 S CB -0.582 62.547 63.200 -0.118 0.000 1.988 116 S HN 0.593 nan 8.310 nan 0.000 0.386 117 R N 1.081 121.573 120.500 -0.012 0.000 2.453 117 R HA 0.129 4.469 4.340 0.000 0.000 0.233 117 R C 2.360 178.690 176.300 0.051 0.000 0.895 117 R CA 0.519 56.632 56.100 0.022 0.000 1.028 117 R CB -0.140 30.168 30.300 0.014 0.000 1.255 117 R HN 0.552 nan 8.270 nan 0.000 0.571 118 S N 1.675 117.396 115.700 0.035 0.000 2.377 118 S HA -0.179 4.291 4.470 0.000 0.000 0.224 118 S C 0.979 175.610 174.600 0.050 0.000 1.042 118 S CA 1.434 59.652 58.200 0.029 0.000 1.086 118 S CB 0.028 63.241 63.200 0.022 0.000 0.995 118 S HN 0.119 nan 8.310 nan 0.000 0.428 119 K N -0.569 119.894 120.400 0.104 0.000 2.258 119 K HA 0.171 4.491 4.320 0.000 0.000 0.264 119 K C -0.599 176.208 176.600 0.344 0.000 1.007 119 K CA 0.116 56.512 56.287 0.181 0.000 0.941 119 K CB 0.079 32.758 32.500 0.298 0.000 0.966 119 K HN 0.428 nan 8.250 nan 0.000 0.480 120 Y N -1.136 119.131 120.300 -0.055 0.000 3.589 120 Y HA -0.211 4.339 4.550 0.000 0.000 0.218 120 Y C 0.739 176.616 175.900 -0.037 0.000 1.234 120 Y CA 0.674 58.750 58.100 -0.040 0.000 1.576 120 Y CB -2.511 35.930 38.460 -0.032 0.000 1.487 120 Y HN 0.838 nan 8.280 nan 0.000 0.616 121 G N 0.888 109.722 108.800 0.058 0.000 2.228 121 G HA2 0.229 4.189 3.960 0.000 0.000 0.242 121 G HA3 0.229 4.189 3.960 0.000 0.000 0.242 121 G C 0.173 175.088 174.900 0.025 0.000 0.987 121 G CA 1.046 46.157 45.100 0.019 0.000 0.893 121 G HN 0.606 nan 8.290 nan 0.000 0.418 122 T N 3.315 117.881 114.554 0.019 0.000 4.325 122 T HA 0.095 4.445 4.350 0.000 0.000 0.338 122 T C 0.010 174.716 174.700 0.010 0.000 0.768 122 T CA -0.975 61.135 62.100 0.016 0.000 0.932 122 T CB 0.620 69.502 68.868 0.025 0.000 1.207 122 T HN 0.743 nan 8.240 nan 0.000 0.457 123 K N 1.830 122.234 120.400 0.006 0.000 2.457 123 K HA 0.062 4.382 4.320 0.000 0.000 0.269 123 K C 0.665 177.267 176.600 0.005 0.000 0.969 123 K CA 0.076 56.366 56.287 0.004 0.000 0.921 123 K CB 0.813 33.316 32.500 0.004 0.000 0.940 123 K HN 0.449 nan 8.250 nan 0.000 0.517 124 K N 2.041 122.443 120.400 0.003 0.000 2.319 124 K HA 0.082 4.402 4.320 0.000 0.000 0.265 124 K C -1.983 174.619 176.600 0.002 0.000 1.000 124 K CA -1.092 55.196 56.287 0.002 0.000 0.943 124 K CB 0.325 32.825 32.500 0.001 0.000 0.950 124 K HN 0.402 nan 8.250 nan 0.000 0.485 125 P HA 0.166 nan 4.420 nan 0.000 0.298 125 P C -1.258 176.042 177.300 0.001 0.000 1.314 125 P CA -0.725 62.376 63.100 0.002 0.000 0.854 125 P CB 1.382 33.082 31.700 0.001 0.000 1.019 126 K N 1.841 122.242 120.400 0.002 0.000 2.942 126 K HA -0.096 4.224 4.320 0.000 0.000 0.249 126 K C 0.340 176.940 176.600 0.001 0.000 0.911 126 K CA 0.305 56.593 56.287 0.002 0.000 1.100 126 K CB -1.489 31.012 32.500 0.002 0.000 0.952 126 K HN 0.467 nan 8.250 nan 0.000 0.467 127 E N -2.196 118.004 120.200 0.000 0.000 2.237 127 E HA -0.317 4.033 4.350 0.000 0.000 0.223 127 E C -0.134 176.466 176.600 0.000 0.000 1.349 127 E CA 1.273 57.672 56.400 -0.000 0.000 0.715 127 E CB -2.238 27.462 29.700 -0.001 0.000 1.143 127 E HN 0.569 nan 8.360 nan 0.000 0.364 128 A N 0.000 122.820 122.820 0.001 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.001 0.000 0.836 128 A CB 0.000 19.001 19.000 0.001 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486