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 3osk_1_A DATA FIRST_RESID 3 DATA SEQUENCE MHVAQPAVVL ASSRGIASFV cEYASPGKAT EVRVTVLRQA DSQVTEVcAA DATA SEQUENCE TYMMGNELTF LDDSIcTGTS SGNQVNLTIQ GLRAMDTGLY IcKVELMYPP DATA SEQUENCE PYYLGIGNGT QIYVIDPEPC P 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.339 176.300 0.065 0.000 1.140 3 M CA 0.000 55.307 55.300 0.012 0.000 0.988 3 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 4 H N 0.691 119.761 119.070 -0.000 0.000 2.803 4 H HA 0.671 5.228 4.556 0.002 0.000 0.330 4 H C -1.740 173.618 175.328 0.051 0.000 1.057 4 H CA 0.304 56.364 56.048 0.019 0.000 1.458 4 H CB 0.754 30.519 29.762 0.005 0.000 1.470 4 H HN 0.549 nan 8.280 nan 0.000 0.560 5 V N 4.778 124.385 119.914 -0.512 0.000 2.577 5 V HA 0.594 4.718 4.120 0.005 0.000 0.303 5 V C -0.321 175.452 176.094 -0.536 0.000 1.042 5 V CA -0.439 61.645 62.300 -0.360 0.000 0.872 5 V CB 1.432 33.198 31.823 -0.094 0.000 0.998 5 V HN 1.055 nan 8.190 nan 0.000 0.423 6 A N 5.331 127.920 122.820 -0.385 0.000 2.304 6 A HA 0.888 5.211 4.320 0.005 0.000 0.323 6 A C -0.440 177.138 177.584 -0.011 0.000 1.195 6 A CA -0.542 51.399 52.037 -0.160 0.000 0.826 6 A CB 1.157 20.161 19.000 0.007 0.000 1.184 6 A HN 0.900 nan 8.150 nan 0.000 0.496 7 Q N 2.221 122.022 119.800 0.003 0.000 2.416 7 Q HA 0.666 5.009 4.340 0.005 0.000 0.281 7 Q C -2.963 173.027 176.000 -0.017 0.000 1.067 7 Q CA -2.085 53.737 55.803 0.032 0.000 0.809 7 Q CB 1.918 30.653 28.738 -0.005 0.000 1.418 7 Q HN 0.469 nan 8.270 nan 0.000 0.411 8 P HA 0.002 nan 4.420 nan 0.000 0.268 8 P C 0.069 177.325 177.300 -0.074 0.000 1.205 8 P CA 0.311 63.400 63.100 -0.018 0.000 0.771 8 P CB 0.995 32.704 31.700 0.014 0.000 0.858 9 A N 3.395 126.193 122.820 -0.038 0.000 1.908 9 A HA -0.002 4.321 4.320 0.005 0.000 0.218 9 A C 0.958 178.508 177.584 -0.057 0.000 1.181 9 A CA 1.493 53.505 52.037 -0.042 0.000 0.627 9 A CB -0.410 18.588 19.000 -0.005 0.000 0.818 9 A HN 0.459 nan 8.150 nan 0.000 0.445 10 V N -0.921 118.977 119.914 -0.027 0.000 2.808 10 V HA 0.536 4.659 4.120 0.005 0.000 0.308 10 V C -1.047 175.052 176.094 0.009 0.000 1.099 10 V CA -0.566 61.733 62.300 -0.002 0.000 0.920 10 V CB 1.910 33.799 31.823 0.109 0.000 1.014 10 V HN 0.074 nan 8.190 nan 0.000 0.425 11 V N 5.093 125.002 119.914 -0.008 0.000 2.925 11 V HA 0.549 4.672 4.120 0.005 0.000 0.311 11 V C -0.743 175.391 176.094 0.066 0.000 1.104 11 V CA -0.628 61.690 62.300 0.030 0.000 0.954 11 V CB 2.367 34.201 31.823 0.019 0.000 1.022 11 V HN 0.675 nan 8.190 nan 0.000 0.427 12 L N 3.627 124.899 121.223 0.082 0.000 2.282 12 L HA 0.723 5.066 4.340 0.005 0.000 0.288 12 L C 0.616 177.515 176.870 0.048 0.000 1.033 12 L CA -0.527 54.368 54.840 0.093 0.000 0.807 12 L CB 1.536 43.647 42.059 0.087 0.000 1.209 12 L HN 0.758 nan 8.230 nan 0.000 0.423 13 A N 2.638 125.479 122.820 0.035 0.000 2.445 13 A HA 0.368 4.692 4.320 0.005 0.000 0.242 13 A C 0.707 178.299 177.584 0.013 0.000 1.075 13 A CA -0.133 51.908 52.037 0.008 0.000 0.777 13 A CB 0.349 19.345 19.000 -0.007 0.000 1.013 13 A HN 0.841 nan 8.150 nan 0.000 0.493 14 S N 0.911 116.611 115.700 0.002 0.000 2.626 14 S HA 0.180 4.653 4.470 0.005 0.000 0.257 14 S C 1.280 175.882 174.600 0.003 0.000 1.288 14 S CA 0.185 58.386 58.200 0.002 0.000 0.980 14 S CB 0.499 63.697 63.200 -0.005 0.000 0.975 14 S HN 1.752 nan 8.310 nan 0.000 0.577 15 S N -0.099 115.602 115.700 0.002 0.000 2.603 15 S HA 0.037 4.510 4.470 0.005 0.000 0.229 15 S C 1.292 175.891 174.600 -0.001 0.000 0.972 15 S CA 0.060 58.262 58.200 0.003 0.000 0.935 15 S CB -0.506 62.695 63.200 0.002 0.000 0.769 15 S HN 0.729 nan 8.310 nan 0.000 0.536 16 R N 0.357 120.854 120.500 -0.005 0.000 2.334 16 R HA 0.265 4.608 4.340 0.005 0.000 0.216 16 R C 1.328 177.620 176.300 -0.012 0.000 0.905 16 R CA 0.371 56.466 56.100 -0.009 0.000 1.064 16 R CB -0.074 30.218 30.300 -0.012 0.000 1.046 16 R HN 0.548 nan 8.270 nan 0.000 0.508 17 G N 1.820 110.614 108.800 -0.010 0.000 2.160 17 G HA2 -0.262 3.701 3.960 0.005 0.000 0.244 17 G HA3 -0.262 3.701 3.960 0.005 0.000 0.244 17 G C 0.037 174.918 174.900 -0.031 0.000 1.022 17 G CA -0.064 45.027 45.100 -0.015 0.000 0.741 17 G HN 0.249 nan 8.290 nan 0.000 0.508 18 I N 0.655 121.206 120.570 -0.032 0.000 2.378 18 I HA 0.676 4.849 4.170 0.005 0.000 0.291 18 I C 0.432 176.523 176.117 -0.044 0.000 0.992 18 I CA -0.567 60.705 61.300 -0.047 0.000 1.154 18 I CB 1.929 39.903 38.000 -0.044 0.000 1.315 18 I HN 0.286 nan 8.210 nan 0.000 0.448 19 A N 4.441 127.224 122.820 -0.063 0.000 2.386 19 A HA 0.869 5.192 4.320 0.005 0.000 0.311 19 A C -0.722 176.838 177.584 -0.039 0.000 1.068 19 A CA -0.452 51.562 52.037 -0.038 0.000 0.743 19 A CB 1.610 20.579 19.000 -0.052 0.000 1.258 19 A HN 0.600 nan 8.150 nan 0.000 0.429 20 S N 0.303 116.004 115.700 0.001 0.000 2.542 20 S HA 0.890 5.363 4.470 0.005 0.000 0.293 20 S C -1.036 173.623 174.600 0.098 0.000 1.089 20 S CA -0.390 57.783 58.200 -0.046 0.000 0.961 20 S CB 1.173 64.337 63.200 -0.059 0.000 1.062 20 S HN 1.105 nan 8.310 nan 0.000 0.483 21 F N -0.971 118.957 119.950 -0.037 0.000 2.654 21 F HA 0.773 5.306 4.527 0.010 0.000 0.308 21 F C -1.306 174.493 175.800 -0.001 0.000 1.108 21 F CA -1.290 56.699 58.000 -0.018 0.000 0.957 21 F CB 0.410 39.398 39.000 -0.020 0.000 1.309 21 F HN 0.270 nan 8.300 nan 0.000 0.446 22 V N 1.793 121.817 119.914 0.184 0.000 2.607 22 V HA 0.340 4.463 4.120 0.005 0.000 0.289 22 V C -0.302 175.928 176.094 0.226 0.000 1.053 22 V CA -0.520 61.839 62.300 0.097 0.000 0.996 22 V CB 1.294 33.162 31.823 0.074 0.000 0.995 22 V HN 1.041 nan 8.190 nan 0.000 0.476 23 c N 5.408 124.098 118.600 0.150 0.000 2.319 23 c HA 0.586 5.159 4.570 0.005 0.000 0.323 23 c C -0.161 174.010 174.090 0.135 0.000 1.277 23 c CA -0.498 55.951 56.329 0.201 0.000 1.517 23 c CB 0.028 42.679 42.510 0.234 0.000 2.206 23 c HN 1.034 nan 8.230 nan 0.000 0.486 24 E N 4.827 125.079 120.200 0.087 0.000 2.176 24 E HA 0.561 4.914 4.350 0.005 0.000 0.267 24 E C -1.437 175.174 176.600 0.019 0.000 0.893 24 E CA -0.462 55.941 56.400 0.003 0.000 0.761 24 E CB 1.126 30.812 29.700 -0.023 0.000 1.133 24 E HN 0.768 nan 8.360 nan 0.000 0.409 25 Y N 1.530 121.826 120.300 -0.008 0.000 2.528 25 Y HA 0.749 5.301 4.550 0.003 0.000 0.335 25 Y C -0.200 175.698 175.900 -0.003 0.000 1.093 25 Y CA -1.468 56.613 58.100 -0.032 0.000 1.134 25 Y CB 0.776 39.215 38.460 -0.035 0.000 1.253 25 Y HN 0.442 nan 8.280 nan 0.000 0.478 26 A N 1.754 124.662 122.820 0.147 0.000 2.524 26 A HA 0.296 4.619 4.320 0.005 0.000 0.250 26 A C 0.143 177.747 177.584 0.033 0.000 1.078 26 A CA -0.393 51.681 52.037 0.063 0.000 0.761 26 A CB -0.780 18.251 19.000 0.052 0.000 1.012 26 A HN 0.763 nan 8.150 nan 0.000 0.500 27 S N 4.681 120.354 115.700 -0.044 0.000 2.629 27 S HA 0.226 4.699 4.470 0.005 0.000 0.302 27 S C -2.003 172.588 174.600 -0.015 0.000 1.244 27 S CA -0.412 57.761 58.200 -0.046 0.000 1.098 27 S CB -0.491 62.674 63.200 -0.058 0.000 0.858 27 S HN 0.660 nan 8.310 nan 0.000 0.502 28 P HA 0.271 nan 4.420 nan 0.000 0.274 28 P C 1.218 178.516 177.300 -0.004 0.000 1.237 28 P CA -0.542 62.555 63.100 -0.005 0.000 0.793 28 P CB 0.327 32.050 31.700 0.038 0.000 0.977 29 G N 0.422 109.222 108.800 -0.001 0.000 2.535 29 G HA2 -0.076 3.887 3.960 0.005 0.000 0.218 29 G HA3 -0.076 3.887 3.960 0.005 0.000 0.218 29 G C 0.349 175.260 174.900 0.018 0.000 1.122 29 G CA 0.617 45.723 45.100 0.011 0.000 0.769 29 G HN 0.646 nan 8.290 nan 0.000 0.549 30 K N -1.777 118.636 120.400 0.021 0.000 2.672 30 K HA 0.539 4.862 4.320 0.005 0.000 0.295 30 K C -0.961 175.645 176.600 0.010 0.000 1.042 30 K CA -0.295 56.003 56.287 0.018 0.000 0.869 30 K CB 0.329 32.843 32.500 0.025 0.000 1.541 30 K HN 0.275 nan 8.250 nan 0.000 0.396 31 A N 0.931 123.753 122.820 0.004 0.000 2.567 31 A HA 0.435 4.759 4.320 0.005 0.000 0.240 31 A C -0.427 177.136 177.584 -0.035 0.000 1.053 31 A CA 0.870 52.898 52.037 -0.015 0.000 0.755 31 A CB -0.567 18.428 19.000 -0.008 0.000 0.978 31 A HN 0.591 nan 8.150 nan 0.000 0.507 32 T N 1.685 116.184 114.554 -0.091 0.000 2.894 32 T HA 0.406 4.759 4.350 0.005 0.000 0.309 32 T C -0.761 173.767 174.700 -0.287 0.000 1.208 32 T CA -0.539 61.475 62.100 -0.144 0.000 1.016 32 T CB 1.549 70.350 68.868 -0.112 0.000 1.192 32 T HN 0.755 nan 8.240 nan 0.000 0.491 33 E N 1.626 121.582 120.200 -0.408 0.000 2.257 33 E HA 0.433 4.786 4.350 0.005 0.000 0.278 33 E C -1.100 175.183 176.600 -0.528 0.000 1.049 33 E CA -0.191 55.874 56.400 -0.558 0.000 0.876 33 E CB 0.358 29.467 29.700 -0.985 0.000 1.035 33 E HN 0.338 nan 8.360 nan 0.000 0.419 34 V N 5.689 125.269 119.914 -0.556 0.000 2.495 34 V HA 0.465 4.588 4.120 0.005 0.000 0.298 34 V C -0.161 175.754 176.094 -0.299 0.000 1.031 34 V CA -0.851 61.151 62.300 -0.497 0.000 0.871 34 V CB 1.658 33.075 31.823 -0.678 0.000 0.988 34 V HN 0.632 nan 8.190 nan 0.000 0.432 35 R N 3.342 123.718 120.500 -0.207 0.000 2.343 35 R HA 0.734 5.077 4.340 0.005 0.000 0.320 35 R C -1.641 174.619 176.300 -0.066 0.000 0.956 35 R CA -0.332 55.711 56.100 -0.095 0.000 0.836 35 R CB 1.721 31.988 30.300 -0.054 0.000 1.151 35 R HN 0.550 nan 8.270 nan 0.000 0.450 36 V N 4.094 123.995 119.914 -0.021 0.000 2.417 36 V HA 0.434 4.557 4.120 0.005 0.000 0.291 36 V C -0.470 175.667 176.094 0.072 0.000 1.024 36 V CA -0.417 61.897 62.300 0.023 0.000 0.861 36 V CB 2.041 33.894 31.823 0.051 0.000 0.985 36 V HN 0.853 nan 8.190 nan 0.000 0.436 37 T N 4.243 118.858 114.554 0.103 0.000 2.848 37 T HA 0.513 4.866 4.350 0.005 0.000 0.285 37 T C -0.549 174.251 174.700 0.166 0.000 0.995 37 T CA -0.399 61.782 62.100 0.136 0.000 0.970 37 T CB 1.760 70.685 68.868 0.096 0.000 0.976 37 T HN 0.294 nan 8.240 nan 0.000 0.441 38 V N 5.014 125.047 119.914 0.198 0.000 2.370 38 V HA 0.468 4.591 4.120 0.005 0.000 0.279 38 V C -0.270 175.921 176.094 0.161 0.000 1.029 38 V CA -0.681 61.751 62.300 0.219 0.000 0.870 38 V CB 0.988 32.966 31.823 0.258 0.000 0.984 38 V HN 0.699 nan 8.190 nan 0.000 0.451 39 L N 5.259 126.557 121.223 0.124 0.000 2.333 39 L HA 0.620 4.963 4.340 0.005 0.000 0.280 39 L C 0.036 176.876 176.870 -0.050 0.000 1.004 39 L CA -0.695 54.169 54.840 0.040 0.000 0.820 39 L CB 1.911 43.985 42.059 0.025 0.000 1.247 39 L HN 0.617 nan 8.230 nan 0.000 0.416 40 R N 3.121 123.538 120.500 -0.139 0.000 2.254 40 R HA 0.227 4.570 4.340 0.005 0.000 0.318 40 R C -0.477 175.662 176.300 -0.269 0.000 1.031 40 R CA -0.229 55.630 56.100 -0.401 0.000 0.905 40 R CB 0.981 31.007 30.300 -0.457 0.000 1.050 40 R HN 0.611 nan 8.270 nan 0.000 0.456 41 Q N 3.726 123.352 119.800 -0.290 0.000 2.368 41 Q HA 0.448 4.791 4.340 0.005 0.000 0.256 41 Q C -1.285 174.618 176.000 -0.162 0.000 0.980 41 Q CA -0.465 55.235 55.803 -0.172 0.000 0.887 41 Q CB 1.509 30.172 28.738 -0.125 0.000 1.221 41 Q HN 0.800 nan 8.270 nan 0.000 0.458 42 A N 4.731 127.481 122.820 -0.117 0.000 3.218 42 A HA 0.257 4.580 4.320 0.005 0.000 0.321 42 A C -0.896 176.654 177.584 -0.056 0.000 1.012 42 A CA -0.749 51.235 52.037 -0.087 0.000 0.948 42 A CB 0.165 19.116 19.000 -0.081 0.000 1.050 42 A HN 0.852 nan 8.150 nan 0.000 0.492 43 D N 0.971 121.340 120.400 -0.051 0.000 3.139 43 D HA -0.110 4.533 4.640 0.005 0.000 0.212 43 D C 1.028 177.313 176.300 -0.026 0.000 1.084 43 D CA 1.271 55.251 54.000 -0.034 0.000 0.777 43 D CB 0.549 41.332 40.800 -0.028 0.000 1.156 43 D HN 0.378 nan 8.370 nan 0.000 0.537 44 S N 1.541 117.228 115.700 -0.022 0.000 2.660 44 S HA -0.036 4.437 4.470 0.005 0.000 0.227 44 S C 0.258 174.842 174.600 -0.026 0.000 0.948 44 S CA -0.429 57.758 58.200 -0.022 0.000 0.948 44 S CB 0.056 63.247 63.200 -0.015 0.000 0.779 44 S HN 0.270 nan 8.310 nan 0.000 0.487 45 Q N 1.445 121.225 119.800 -0.032 0.000 2.271 45 Q HA 0.308 4.651 4.340 0.005 0.000 0.273 45 Q C -0.901 175.070 176.000 -0.048 0.000 1.051 45 Q CA 0.305 56.086 55.803 -0.036 0.000 0.901 45 Q CB 1.122 29.837 28.738 -0.039 0.000 1.174 45 Q HN 0.205 nan 8.270 nan 0.000 0.385 46 V N 3.136 123.027 119.914 -0.038 0.000 2.483 46 V HA 0.605 4.728 4.120 0.005 0.000 0.297 46 V C -0.425 175.651 176.094 -0.030 0.000 1.027 46 V CA -0.686 61.588 62.300 -0.042 0.000 0.855 46 V CB 2.076 33.882 31.823 -0.029 0.000 0.995 46 V HN 0.758 nan 8.190 nan 0.000 0.424 47 T N 3.131 117.663 114.554 -0.037 0.000 2.952 47 T HA 0.322 4.675 4.350 0.005 0.000 0.305 47 T C -0.534 174.165 174.700 -0.002 0.000 1.064 47 T CA -0.560 61.529 62.100 -0.017 0.000 1.008 47 T CB 2.089 70.945 68.868 -0.022 0.000 1.078 47 T HN 0.811 nan 8.240 nan 0.000 0.459 48 E N 2.264 122.477 120.200 0.021 0.000 2.351 48 E HA 0.152 4.506 4.350 0.005 0.000 0.266 48 E C 0.384 177.016 176.600 0.053 0.000 1.031 48 E CA -0.198 56.230 56.400 0.047 0.000 0.911 48 E CB 0.547 30.280 29.700 0.055 0.000 0.986 48 E HN 0.383 nan 8.360 nan 0.000 0.446 49 V N 4.624 124.585 119.914 0.077 0.000 2.500 49 V HA -0.027 4.096 4.120 0.005 0.000 0.243 49 V C 0.663 176.800 176.094 0.072 0.000 1.039 49 V CA 1.089 63.441 62.300 0.086 0.000 1.053 49 V CB -0.281 31.632 31.823 0.150 0.000 0.695 49 V HN 0.953 nan 8.190 nan 0.000 0.463 50 c N -1.954 116.710 118.600 0.108 0.000 3.253 50 c HA 0.880 5.453 4.570 0.005 0.000 0.342 50 c C -0.629 173.631 174.090 0.283 0.000 1.306 50 c CA -0.660 55.759 56.329 0.150 0.000 1.207 50 c CB 0.915 43.424 42.510 -0.002 0.000 1.479 50 c HN 0.650 nan 8.230 nan 0.000 0.469 51 A N 0.475 123.532 122.820 0.394 0.000 2.604 51 A HA 1.104 5.427 4.320 0.005 0.000 0.295 51 A C -0.703 176.930 177.584 0.083 0.000 1.067 51 A CA 0.166 52.365 52.037 0.270 0.000 0.683 51 A CB 1.257 20.336 19.000 0.131 0.000 1.281 51 A HN 2.928 nan 8.150 nan 0.000 0.407 52 A N 0.164 122.861 122.820 -0.205 0.000 2.604 52 A HA 0.893 5.216 4.320 0.005 0.000 0.295 52 A C -0.676 176.797 177.584 -0.186 0.000 1.067 52 A CA -0.271 51.531 52.037 -0.391 0.000 0.683 52 A CB 1.322 19.658 19.000 -1.107 0.000 1.281 52 A HN 1.305 nan 8.150 nan 0.000 0.407 53 T N 1.393 115.888 114.554 -0.099 0.000 2.861 53 T HA 0.732 5.085 4.350 0.005 0.000 0.287 53 T C -1.034 173.712 174.700 0.077 0.000 1.003 53 T CA -0.199 61.891 62.100 -0.017 0.000 0.977 53 T CB 1.003 69.846 68.868 -0.042 0.000 0.996 53 T HN 1.152 nan 8.240 nan 0.000 0.448 54 Y N 0.594 120.806 120.300 -0.146 0.000 2.597 54 Y HA 0.818 5.371 4.550 0.004 0.000 0.340 54 Y C -0.935 174.905 175.900 -0.100 0.000 1.097 54 Y CA -1.868 56.167 58.100 -0.108 0.000 1.037 54 Y CB 1.417 39.816 38.460 -0.102 0.000 1.305 54 Y HN 0.540 nan 8.280 nan 0.000 0.463 55 M N 3.572 123.077 119.600 -0.158 0.000 2.216 55 M HA 0.403 4.886 4.480 0.005 0.000 0.356 55 M C -0.776 175.395 176.300 -0.215 0.000 1.205 55 M CA -0.605 54.559 55.300 -0.227 0.000 1.122 55 M CB 0.808 33.365 32.600 -0.073 0.000 1.571 55 M HN 0.851 nan 8.290 nan 0.000 0.464 56 M N 4.119 123.548 119.600 -0.284 0.000 2.251 56 M HA 0.207 4.690 4.480 0.005 0.000 0.343 56 M C 1.243 177.564 176.300 0.035 0.000 1.245 56 M CA 1.770 57.014 55.300 -0.094 0.000 1.061 56 M CB -0.056 32.508 32.600 -0.061 0.000 1.723 56 M HN 1.027 nan 8.290 nan 0.000 0.449 57 G N 1.696 110.566 108.800 0.117 0.000 2.234 57 G HA2 -0.219 3.744 3.960 0.005 0.000 0.235 57 G HA3 -0.219 3.744 3.960 0.005 0.000 0.235 57 G C 0.023 174.982 174.900 0.097 0.000 0.997 57 G CA -0.283 44.868 45.100 0.084 0.000 0.623 57 G HN 0.619 nan 8.290 nan 0.000 0.514 58 N N 0.645 119.437 118.700 0.152 0.000 2.476 58 N HA 0.551 5.294 4.740 0.005 0.000 0.276 58 N C -0.098 175.492 175.510 0.134 0.000 1.204 58 N CA -0.529 52.604 53.050 0.138 0.000 0.974 58 N CB 1.190 39.758 38.487 0.134 0.000 1.204 58 N HN 0.357 nan 8.380 nan 0.000 0.543 59 E N 0.557 120.780 120.200 0.038 0.000 2.316 59 E HA 0.183 4.536 4.350 0.005 0.000 0.275 59 E C -0.782 175.728 176.600 -0.150 0.000 1.029 59 E CA -0.570 55.797 56.400 -0.055 0.000 0.871 59 E CB 0.390 30.066 29.700 -0.040 0.000 1.022 59 E HN 0.346 nan 8.360 nan 0.000 0.418 60 L N 4.339 125.326 121.223 -0.393 0.000 2.453 60 L HA 0.326 4.670 4.340 0.005 0.000 0.272 60 L C -0.800 175.917 176.870 -0.256 0.000 1.182 60 L CA 0.877 55.389 54.840 -0.547 0.000 0.858 60 L CB 0.676 42.290 42.059 -0.742 0.000 1.120 60 L HN 0.593 nan 8.230 nan 0.000 0.474 61 T N 5.485 119.903 114.554 -0.226 0.000 3.237 61 T HA 0.362 4.715 4.350 0.005 0.000 0.319 61 T C -0.633 173.989 174.700 -0.130 0.000 1.037 61 T CA -0.265 61.781 62.100 -0.091 0.000 1.048 61 T CB 0.282 69.130 68.868 -0.033 0.000 1.081 61 T HN 0.259 nan 8.240 nan 0.000 0.455 62 F N 3.103 123.030 119.950 -0.039 0.000 2.456 62 F HA 0.307 4.836 4.527 0.004 0.000 0.358 62 F C 1.032 176.827 175.800 -0.008 0.000 1.095 62 F CA -0.580 57.408 58.000 -0.020 0.000 1.216 62 F CB 0.694 39.678 39.000 -0.027 0.000 1.125 62 F HN 0.321 nan 8.300 nan 0.000 0.549 63 L N 3.550 124.858 121.223 0.142 0.000 3.229 63 L HA 0.105 4.448 4.340 0.005 0.000 0.286 63 L C 0.827 177.754 176.870 0.095 0.000 1.239 63 L CA 0.258 55.153 54.840 0.090 0.000 1.035 63 L CB -0.125 41.961 42.059 0.044 0.000 1.408 63 L HN 0.580 nan 8.230 nan 0.000 0.593 64 D N -1.888 118.598 120.400 0.144 0.000 2.349 64 D HA -0.050 4.593 4.640 0.005 0.000 0.214 64 D C 0.050 176.400 176.300 0.083 0.000 1.063 64 D CA -0.050 54.019 54.000 0.114 0.000 0.847 64 D CB 0.207 41.096 40.800 0.148 0.000 0.933 64 D HN 0.015 nan 8.370 nan 0.000 0.513 65 D N 0.272 120.718 120.400 0.076 0.000 2.772 65 D HA -0.163 4.480 4.640 0.005 0.000 0.233 65 D C 0.002 176.314 176.300 0.020 0.000 1.143 65 D CA 1.080 55.104 54.000 0.041 0.000 0.700 65 D CB -1.706 39.113 40.800 0.031 0.000 1.076 65 D HN 0.522 nan 8.370 nan 0.000 0.430 66 S N -0.465 115.242 115.700 0.012 0.000 2.646 66 S HA 0.525 4.998 4.470 0.005 0.000 0.273 66 S C 1.681 176.233 174.600 -0.081 0.000 1.168 66 S CA -0.575 57.609 58.200 -0.027 0.000 1.013 66 S CB 1.070 64.251 63.200 -0.032 0.000 1.098 66 S HN 0.337 nan 8.310 nan 0.000 0.544 67 I N -1.987 118.522 120.570 -0.101 0.000 3.749 67 I HA 0.358 4.531 4.170 0.005 0.000 0.314 67 I C -0.428 175.563 176.117 -0.210 0.000 1.267 67 I CA -0.562 60.669 61.300 -0.115 0.000 1.169 67 I CB -1.105 36.851 38.000 -0.073 0.000 1.009 67 I HN 0.223 nan 8.210 nan 0.000 0.444 68 c N 1.737 120.118 118.600 -0.365 0.000 2.376 68 c HA 0.745 5.318 4.570 0.005 0.000 0.335 68 c C 0.932 174.576 174.090 -0.744 0.000 1.229 68 c CA -0.147 55.790 56.329 -0.654 0.000 1.867 68 c CB 1.362 43.201 42.510 -1.119 0.000 2.319 68 c HN 0.635 nan 8.230 nan 0.000 0.515 69 T N -0.004 114.243 114.554 -0.512 0.000 2.888 69 T HA 0.949 5.302 4.350 0.005 0.000 0.288 69 T C -0.360 174.322 174.700 -0.030 0.000 1.063 69 T CA -0.477 61.507 62.100 -0.193 0.000 1.010 69 T CB 2.031 70.855 68.868 -0.074 0.000 1.214 69 T HN 1.225 nan 8.240 nan 0.000 0.533 70 G N -0.021 108.900 108.800 0.202 0.000 2.673 70 G HA2 0.626 4.589 3.960 0.005 0.000 0.292 70 G HA3 0.626 4.589 3.960 0.005 0.000 0.292 70 G C -0.854 174.051 174.900 0.009 0.000 1.450 70 G CA -0.323 44.857 45.100 0.135 0.000 0.837 70 G HN 1.161 nan 8.290 nan 0.000 0.505 71 T N -1.959 112.563 114.554 -0.055 0.000 2.916 71 T HA 0.834 5.187 4.350 0.005 0.000 0.292 71 T C -0.021 174.594 174.700 -0.142 0.000 1.064 71 T CA -0.305 61.737 62.100 -0.097 0.000 1.011 71 T CB 1.729 70.558 68.868 -0.066 0.000 1.152 71 T HN 1.544 nan 8.240 nan 0.000 0.510 72 S N 0.177 115.774 115.700 -0.171 0.000 2.526 72 S HA 0.774 5.247 4.470 0.005 0.000 0.293 72 S C -0.694 173.871 174.600 -0.058 0.000 1.092 72 S CA -0.806 57.297 58.200 -0.162 0.000 0.980 72 S CB 1.603 64.580 63.200 -0.372 0.000 1.048 72 S HN 1.072 nan 8.310 nan 0.000 0.483 73 S N 1.869 117.557 115.700 -0.021 0.000 2.614 73 S HA 0.684 5.157 4.470 0.005 0.000 0.275 73 S C 0.722 175.318 174.600 -0.007 0.000 1.161 73 S CA 0.356 58.553 58.200 -0.006 0.000 0.969 73 S CB 0.468 63.657 63.200 -0.018 0.000 1.059 73 S HN 2.357 nan 8.310 nan 0.000 0.482 74 G N 5.024 113.827 108.800 0.006 0.000 2.651 74 G HA2 -0.362 3.601 3.960 0.005 0.000 0.315 74 G HA3 -0.362 3.601 3.960 0.005 0.000 0.315 74 G C 0.403 175.258 174.900 -0.075 0.000 1.258 74 G CA 0.741 45.826 45.100 -0.026 0.000 1.002 74 G HN 1.392 nan 8.290 nan 0.000 0.551 75 N N 1.486 120.056 118.700 -0.218 0.000 2.276 75 N HA 0.149 4.892 4.740 0.005 0.000 0.212 75 N C 0.534 175.720 175.510 -0.540 0.000 1.127 75 N CA 0.612 53.307 53.050 -0.593 0.000 0.834 75 N CB 0.413 38.522 38.487 -0.631 0.000 1.014 75 N HN 0.795 nan 8.380 nan 0.000 0.491 76 Q N 0.136 119.822 119.800 -0.190 0.000 2.301 76 Q HA 0.585 4.929 4.340 0.005 0.000 0.267 76 Q C -0.863 175.148 176.000 0.017 0.000 1.035 76 Q CA -1.130 54.631 55.803 -0.070 0.000 0.856 76 Q CB 3.033 31.743 28.738 -0.047 0.000 1.337 76 Q HN 0.195 nan 8.270 nan 0.000 0.450 77 V N -0.640 119.301 119.914 0.045 0.000 2.789 77 V HA 0.584 4.707 4.120 0.005 0.000 0.311 77 V C -0.968 175.100 176.094 -0.042 0.000 1.073 77 V CA -1.001 61.298 62.300 -0.002 0.000 0.921 77 V CB 1.933 33.768 31.823 0.020 0.000 1.009 77 V HN 0.672 nan 8.190 nan 0.000 0.426 78 N N 3.806 122.460 118.700 -0.077 0.000 2.485 78 N HA 0.518 5.261 4.740 0.005 0.000 0.243 78 N C -0.939 174.471 175.510 -0.167 0.000 0.987 78 N CA -0.385 52.597 53.050 -0.115 0.000 0.940 78 N CB 0.772 39.212 38.487 -0.078 0.000 1.122 78 N HN 0.862 nan 8.380 nan 0.000 0.509 79 L N 2.246 123.265 121.223 -0.341 0.000 2.307 79 L HA 0.448 4.791 4.340 0.005 0.000 0.282 79 L C 0.208 176.838 176.870 -0.400 0.000 1.051 79 L CA -0.450 54.155 54.840 -0.391 0.000 0.804 79 L CB 1.581 43.236 42.059 -0.674 0.000 1.197 79 L HN 0.335 nan 8.230 nan 0.000 0.431 80 T N 4.412 118.799 114.554 -0.279 0.000 2.809 80 T HA 0.599 4.952 4.350 0.005 0.000 0.284 80 T C -0.281 174.279 174.700 -0.235 0.000 0.992 80 T CA -0.270 61.700 62.100 -0.217 0.000 0.957 80 T CB 1.029 69.809 68.868 -0.148 0.000 0.942 80 T HN 0.266 nan 8.240 nan 0.000 0.439 81 I N 4.264 124.717 120.570 -0.194 0.000 2.406 81 I HA 0.428 4.601 4.170 0.005 0.000 0.290 81 I C 0.237 176.276 176.117 -0.131 0.000 0.999 81 I CA -0.879 60.314 61.300 -0.179 0.000 1.124 81 I CB 1.695 39.590 38.000 -0.175 0.000 1.289 81 I HN 0.592 nan 8.210 nan 0.000 0.441 82 Q N 3.899 123.631 119.800 -0.113 0.000 2.418 82 Q HA 0.699 5.042 4.340 0.005 0.000 0.276 82 Q C 0.511 176.476 176.000 -0.058 0.000 1.081 82 Q CA -0.617 55.138 55.803 -0.079 0.000 0.864 82 Q CB 2.028 30.722 28.738 -0.073 0.000 1.384 82 Q HN 0.840 nan 8.270 nan 0.000 0.467 83 G N 0.196 108.972 108.800 -0.039 0.000 2.143 83 G HA2 -0.230 3.733 3.960 0.005 0.000 0.248 83 G HA3 -0.230 3.733 3.960 0.005 0.000 0.248 83 G C -0.202 174.690 174.900 -0.013 0.000 0.991 83 G CA 0.267 45.353 45.100 -0.024 0.000 0.689 83 G HN 0.423 nan 8.290 nan 0.000 0.522 84 L N 0.088 121.299 121.223 -0.020 0.000 2.395 84 L HA 0.638 4.981 4.340 0.005 0.000 0.269 84 L C 0.991 177.865 176.870 0.007 0.000 1.133 84 L CA -0.655 54.181 54.840 -0.007 0.000 0.812 84 L CB 0.671 42.712 42.059 -0.031 0.000 1.125 84 L HN 0.072 nan 8.230 nan 0.000 0.452 85 R N 1.059 121.572 120.500 0.022 0.000 2.939 85 R HA 0.490 4.833 4.340 0.005 0.000 0.254 85 R C 0.672 176.995 176.300 0.039 0.000 1.123 85 R CA -0.357 55.759 56.100 0.025 0.000 1.020 85 R CB 1.129 31.443 30.300 0.023 0.000 1.206 85 R HN 0.675 nan 8.270 nan 0.000 0.491 86 A N 1.086 123.929 122.820 0.039 0.000 1.948 86 A HA -0.203 4.120 4.320 0.005 0.000 0.220 86 A C 1.900 179.519 177.584 0.059 0.000 1.177 86 A CA 2.249 54.317 52.037 0.052 0.000 0.636 86 A CB -0.681 18.345 19.000 0.043 0.000 0.815 86 A HN 0.717 nan 8.150 nan 0.000 0.449 87 M N -1.144 118.485 119.600 0.048 0.000 2.549 87 M HA -0.037 4.446 4.480 0.005 0.000 0.260 87 M C 0.243 176.578 176.300 0.058 0.000 1.076 87 M CA 1.518 56.845 55.300 0.046 0.000 1.090 87 M CB -0.660 31.960 32.600 0.034 0.000 1.418 87 M HN 0.151 nan 8.290 nan 0.000 0.486 88 D N 1.068 121.513 120.400 0.076 0.000 2.349 88 D HA 0.039 4.682 4.640 0.005 0.000 0.224 88 D C 0.193 176.595 176.300 0.171 0.000 1.029 88 D CA 0.421 54.496 54.000 0.124 0.000 0.879 88 D CB -0.107 40.770 40.800 0.128 0.000 0.906 88 D HN 0.298 nan 8.370 nan 0.000 0.528 89 T N 1.087 115.710 114.554 0.115 0.000 2.905 89 T HA 0.369 4.722 4.350 0.005 0.000 0.299 89 T C 0.707 175.454 174.700 0.078 0.000 1.024 89 T CA 0.576 62.736 62.100 0.100 0.000 1.151 89 T CB 0.945 69.885 68.868 0.120 0.000 0.987 89 T HN 0.332 nan 8.240 nan 0.000 0.535 90 G N 1.976 110.812 108.800 0.060 0.000 2.343 90 G HA2 0.298 4.261 3.960 0.005 0.000 0.289 90 G HA3 0.298 4.261 3.960 0.005 0.000 0.289 90 G C -1.871 173.025 174.900 -0.007 0.000 1.295 90 G CA -1.062 44.026 45.100 -0.019 0.000 0.869 90 G HN 0.682 nan 8.290 nan 0.000 0.522 91 L N 0.760 121.886 121.223 -0.162 0.000 2.265 91 L HA 0.562 4.905 4.340 0.005 0.000 0.288 91 L C -0.995 175.695 176.870 -0.301 0.000 1.058 91 L CA -0.603 54.152 54.840 -0.143 0.000 0.809 91 L CB 0.754 42.733 42.059 -0.133 0.000 1.179 91 L HN 0.597 nan 8.230 nan 0.000 0.429 92 Y N 4.792 125.007 120.300 -0.141 0.000 2.345 92 Y HA 0.368 4.922 4.550 0.006 0.000 0.331 92 Y C 0.148 175.976 175.900 -0.119 0.000 0.959 92 Y CA -0.997 57.046 58.100 -0.096 0.000 1.204 92 Y CB 1.532 39.955 38.460 -0.062 0.000 1.135 92 Y HN 0.295 nan 8.280 nan 0.000 0.477 93 I N 2.877 123.478 120.570 0.052 0.000 2.353 93 I HA 0.134 4.307 4.170 0.005 0.000 0.293 93 I C 0.092 176.285 176.117 0.127 0.000 0.992 93 I CA -1.233 60.090 61.300 0.038 0.000 1.268 93 I CB 1.026 39.032 38.000 0.011 0.000 1.387 93 I HN 0.630 nan 8.210 nan 0.000 0.478 94 c N 7.670 126.352 118.600 0.136 0.000 2.246 94 c HA 0.367 4.940 4.570 0.005 0.000 0.329 94 c C 0.434 174.590 174.090 0.110 0.000 1.221 94 c CA -0.579 55.868 56.329 0.197 0.000 1.697 94 c CB -0.625 42.053 42.510 0.279 0.000 2.312 94 c HN 0.842 nan 8.230 nan 0.000 0.509 95 K N 5.125 125.584 120.400 0.098 0.000 2.185 95 K HA 0.714 5.037 4.320 0.005 0.000 0.269 95 K C -1.345 175.275 176.600 0.034 0.000 0.987 95 K CA -0.442 55.879 56.287 0.057 0.000 0.865 95 K CB 1.149 33.684 32.500 0.058 0.000 1.090 95 K HN 0.592 nan 8.250 nan 0.000 0.450 96 V N 3.990 123.896 119.914 -0.013 0.000 2.531 96 V HA 0.321 4.444 4.120 0.005 0.000 0.301 96 V C -1.005 175.001 176.094 -0.147 0.000 1.034 96 V CA -0.833 61.408 62.300 -0.098 0.000 0.865 96 V CB 1.708 33.439 31.823 -0.153 0.000 0.995 96 V HN 0.850 nan 8.190 nan 0.000 0.424 97 E N 4.483 124.578 120.200 -0.175 0.000 2.199 97 E HA 0.530 4.884 4.350 0.005 0.000 0.265 97 E C -1.180 175.253 176.600 -0.278 0.000 0.882 97 E CA -0.672 55.599 56.400 -0.214 0.000 0.759 97 E CB 2.395 32.060 29.700 -0.057 0.000 1.148 97 E HN 0.549 nan 8.360 nan 0.000 0.412 98 L N 4.410 125.453 121.223 -0.302 0.000 2.312 98 L HA 0.155 4.498 4.340 0.005 0.000 0.287 98 L C 1.111 177.875 176.870 -0.176 0.000 1.091 98 L CA -0.383 54.320 54.840 -0.228 0.000 0.846 98 L CB 0.119 42.142 42.059 -0.060 0.000 1.219 98 L HN 0.623 nan 8.230 nan 0.000 0.439 99 M N 3.122 122.623 119.600 -0.164 0.000 2.160 99 M HA 0.045 4.528 4.480 0.005 0.000 0.264 99 M C 0.183 176.576 176.300 0.155 0.000 1.073 99 M CA 1.419 56.732 55.300 0.021 0.000 1.142 99 M CB -0.444 32.084 32.600 -0.120 0.000 1.358 99 M HN 0.579 nan 8.290 nan 0.000 0.422 100 Y N -4.665 115.644 120.300 0.015 0.000 2.765 100 Y HA 0.545 5.099 4.550 0.005 0.000 0.350 100 Y C -3.187 172.708 175.900 -0.009 0.000 1.196 100 Y CA -2.996 55.110 58.100 0.009 0.000 1.119 100 Y CB -0.529 37.936 38.460 0.008 0.000 1.368 100 Y HN -0.174 nan 8.280 nan 0.000 0.463 101 P HA 0.102 nan 4.420 nan 0.000 0.267 101 P C -2.428 174.955 177.300 0.138 0.000 1.201 101 P CA -0.346 62.870 63.100 0.193 0.000 0.775 101 P CB 0.088 31.856 31.700 0.113 0.000 0.854 102 P HA 0.212 nan 4.420 nan 0.000 0.273 102 P C -2.505 174.819 177.300 0.040 0.000 1.250 102 P CA -1.232 61.903 63.100 0.059 0.000 0.793 102 P CB -0.972 30.750 31.700 0.037 0.000 1.011 103 P HA 0.172 nan 4.420 nan 0.000 0.276 103 P C -0.764 176.357 177.300 -0.299 0.000 1.252 103 P CA -0.301 62.666 63.100 -0.222 0.000 0.802 103 P CB 0.115 31.536 31.700 -0.465 0.000 1.035 104 Y N 1.488 121.595 120.300 -0.322 0.000 2.442 104 Y HA 0.273 4.825 4.550 0.003 0.000 0.330 104 Y C -0.996 174.653 175.900 -0.418 0.000 1.129 104 Y CA 0.344 58.302 58.100 -0.236 0.000 1.365 104 Y CB 0.049 38.439 38.460 -0.117 0.000 1.233 104 Y HN 0.250 nan 8.280 nan 0.000 0.529 105 Y N 6.236 126.054 120.300 -0.802 0.000 2.442 105 Y HA 0.481 5.033 4.550 0.003 0.000 0.344 105 Y C -1.201 174.235 175.900 -0.774 0.000 0.976 105 Y CA -1.173 56.570 58.100 -0.595 0.000 1.040 105 Y CB 1.747 40.041 38.460 -0.276 0.000 1.228 105 Y HN 0.648 nan 8.280 nan 0.000 0.451 106 L N 2.477 123.541 121.223 -0.265 0.000 2.341 106 L HA 0.991 5.334 4.340 0.005 0.000 0.278 106 L C -0.376 176.478 176.870 -0.026 0.000 1.005 106 L CA -0.153 54.604 54.840 -0.139 0.000 0.818 106 L CB 1.653 43.738 42.059 0.043 0.000 1.259 106 L HN 0.699 nan 8.230 nan 0.000 0.418 107 G N 5.762 114.543 108.800 -0.033 0.000 2.617 107 G HA2 0.673 4.636 3.960 0.005 0.000 0.306 107 G HA3 0.673 4.636 3.960 0.005 0.000 0.306 107 G C -1.563 173.338 174.900 0.001 0.000 1.360 107 G CA -0.407 44.688 45.100 -0.008 0.000 0.983 107 G HN 0.434 nan 8.290 nan 0.000 0.496 108 I N 1.978 122.553 120.570 0.008 0.000 2.447 108 I HA 0.391 4.564 4.170 0.005 0.000 0.287 108 I C 0.969 177.084 176.117 -0.004 0.000 1.023 108 I CA -0.559 60.748 61.300 0.013 0.000 1.083 108 I CB 1.191 39.203 38.000 0.021 0.000 1.245 108 I HN 0.592 nan 8.210 nan 0.000 0.434 109 G N 4.030 112.828 108.800 -0.003 0.000 2.616 109 G HA2 0.075 4.038 3.960 0.005 0.000 0.268 109 G HA3 0.075 4.038 3.960 0.005 0.000 0.268 109 G C 0.655 175.543 174.900 -0.020 0.000 1.213 109 G CA -0.307 44.778 45.100 -0.025 0.000 0.926 109 G HN 0.660 nan 8.290 nan 0.000 0.523 110 N N 0.118 118.802 118.700 -0.027 0.000 2.521 110 N HA 0.083 4.826 4.740 0.005 0.000 0.188 110 N C 1.146 176.629 175.510 -0.044 0.000 1.146 110 N CA 1.148 54.184 53.050 -0.023 0.000 0.893 110 N CB 0.072 38.551 38.487 -0.012 0.000 0.975 110 N HN 1.064 nan 8.380 nan 0.000 0.451 111 G N -0.128 108.632 108.800 -0.067 0.000 2.895 111 G HA2 -0.182 3.781 3.960 0.005 0.000 0.686 111 G HA3 -0.182 3.781 3.960 0.005 0.000 0.686 111 G C -0.741 174.064 174.900 -0.158 0.000 1.108 111 G CA -0.705 44.335 45.100 -0.099 0.000 0.761 111 G HN 0.087 nan 8.290 nan 0.000 0.611 112 T N 2.514 116.914 114.554 -0.258 0.000 2.758 112 T HA 0.482 4.835 4.350 0.005 0.000 0.285 112 T C 0.420 174.999 174.700 -0.202 0.000 0.981 112 T CA -0.233 61.671 62.100 -0.326 0.000 0.965 112 T CB 1.538 69.961 68.868 -0.742 0.000 0.927 112 T HN 0.796 nan 8.240 nan 0.000 0.448 113 Q N 3.967 123.654 119.800 -0.189 0.000 2.286 113 Q HA 0.271 4.614 4.340 0.005 0.000 0.265 113 Q C -0.896 174.900 176.000 -0.340 0.000 1.080 113 Q CA 0.198 55.843 55.803 -0.264 0.000 0.906 113 Q CB -0.128 28.421 28.738 -0.314 0.000 1.227 113 Q HN 0.619 nan 8.270 nan 0.000 0.409 114 I N 5.727 126.135 120.570 -0.270 0.000 2.312 114 I HA 0.195 4.368 4.170 0.005 0.000 0.290 114 I C -0.748 175.206 176.117 -0.272 0.000 1.008 114 I CA -0.985 60.173 61.300 -0.236 0.000 1.226 114 I CB 0.499 38.343 38.000 -0.260 0.000 1.371 114 I HN 0.578 nan 8.210 nan 0.000 0.468 115 Y N 5.639 125.943 120.300 0.007 0.000 2.327 115 Y HA 0.456 5.009 4.550 0.005 0.000 0.336 115 Y C 0.180 176.082 175.900 0.003 0.000 1.035 115 Y CA -0.589 57.519 58.100 0.013 0.000 1.165 115 Y CB 1.311 39.776 38.460 0.008 0.000 1.181 115 Y HN 0.185 nan 8.280 nan 0.000 0.494 116 V N 5.568 125.582 119.914 0.166 0.000 2.656 116 V HA 0.521 4.644 4.120 0.005 0.000 0.307 116 V C -0.198 175.945 176.094 0.082 0.000 1.051 116 V CA -1.035 61.319 62.300 0.090 0.000 0.893 116 V CB 1.857 33.711 31.823 0.052 0.000 0.999 116 V HN 0.671 nan 8.190 nan 0.000 0.426 117 I N -0.549 120.053 120.570 0.054 0.000 2.797 117 I HA 0.718 4.891 4.170 0.005 0.000 0.307 117 I C -0.938 175.195 176.117 0.026 0.000 1.033 117 I CA -0.706 60.617 61.300 0.038 0.000 1.071 117 I CB 2.263 40.279 38.000 0.027 0.000 1.255 117 I HN 0.368 nan 8.210 nan 0.000 0.445 118 D N 5.911 126.324 120.400 0.021 0.000 2.339 118 D HA 0.361 5.004 4.640 0.005 0.000 0.241 118 D C -1.999 174.307 176.300 0.010 0.000 1.183 118 D CA -0.652 53.357 54.000 0.015 0.000 0.859 118 D CB 0.931 41.740 40.800 0.014 0.000 1.067 118 D HN 0.499 nan 8.370 nan 0.000 0.484 119 P HA 0.200 nan 4.420 nan 0.000 0.276 119 P C -0.131 177.171 177.300 0.004 0.000 1.261 119 P CA -0.543 62.560 63.100 0.005 0.000 0.800 119 P CB 1.479 33.181 31.700 0.003 0.000 1.066 120 E N 0.799 121.000 120.200 0.002 0.000 2.392 120 E HA 0.166 4.519 4.350 0.005 0.000 0.264 120 E C -1.756 174.845 176.600 0.001 0.000 1.024 120 E CA -1.126 55.275 56.400 0.002 0.000 0.903 120 E CB -0.181 29.520 29.700 0.001 0.000 0.963 120 E HN 0.379 nan 8.360 nan 0.000 0.432 121 P HA 0.057 nan 4.420 nan 0.000 0.273 121 P C -1.016 176.284 177.300 -0.000 0.000 1.250 121 P CA -0.485 62.615 63.100 0.000 0.000 0.793 121 P CB 0.463 32.163 31.700 0.000 0.000 1.011 122 C N -0.210 119.090 119.300 -0.001 0.000 2.322 122 C HA 0.674 5.137 4.460 0.005 0.000 0.324 122 C C -1.637 173.352 174.990 -0.001 0.000 1.249 122 C CA -1.644 57.373 59.018 -0.001 0.000 1.453 122 C CB -0.648 27.091 27.740 -0.001 0.000 2.145 122 C HN 0.506 nan 8.230 nan 0.000 0.466 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 123 P CB 0.000 31.700 31.700 -0.001 0.000 0.726