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 1uyz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVIATIQAED HSQQSGTQQE TTTDTGGGKN VGYIDAGDWL SYAGTPVNIP DATA SEQUENCE SSGSYLIEYR VASQNGGGSL TFEEAGGAPV HGTIAIPATG GWQTWTTIQH DATA SEQUENCE TVNLSAGSHQ FGIKANAGGW NLNWIRINKT H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 6.661 126.564 119.914 -0.019 0.000 2.455 2 V HA 0.260 4.377 4.120 -0.005 0.000 0.273 2 V C 1.324 177.411 176.094 -0.011 0.000 1.045 2 V CA -0.360 61.921 62.300 -0.031 0.000 0.976 2 V CB 0.711 32.499 31.823 -0.057 0.000 0.993 2 V HN 0.877 nan 8.190 nan 0.000 0.475 3 I N 3.394 123.964 120.570 0.000 0.000 2.339 3 I HA 0.235 4.402 4.170 -0.005 0.000 0.245 3 I C 1.019 177.136 176.117 0.000 0.000 1.096 3 I CA 1.205 62.515 61.300 0.016 0.000 1.408 3 I CB -0.266 37.748 38.000 0.025 0.000 1.092 3 I HN 0.720 nan 8.210 nan 0.000 0.423 4 A N -0.139 122.666 122.820 -0.025 0.000 2.566 4 A HA 0.617 4.933 4.320 -0.005 0.000 0.297 4 A C -0.622 176.920 177.584 -0.071 0.000 1.059 4 A CA -0.370 51.652 52.037 -0.024 0.000 0.691 4 A CB 0.962 19.979 19.000 0.029 0.000 1.282 4 A HN 0.062 nan 8.150 nan 0.000 0.401 5 T N 2.082 116.584 114.554 -0.086 0.000 2.797 5 T HA 0.663 5.010 4.350 -0.005 0.000 0.279 5 T C -0.461 174.192 174.700 -0.079 0.000 0.991 5 T CA -0.023 62.000 62.100 -0.129 0.000 0.979 5 T CB 0.550 69.284 68.868 -0.223 0.000 0.943 5 T HN 0.444 nan 8.240 nan 0.000 0.444 6 I N 3.127 123.664 120.570 -0.055 0.000 2.439 6 I HA 0.238 4.405 4.170 -0.005 0.000 0.285 6 I C -0.130 176.001 176.117 0.024 0.000 1.021 6 I CA -1.046 60.220 61.300 -0.057 0.000 1.091 6 I CB 1.851 39.731 38.000 -0.200 0.000 1.242 6 I HN 0.309 nan 8.210 nan 0.000 0.439 7 Q N 3.761 123.602 119.800 0.068 0.000 2.313 7 Q HA 0.224 4.561 4.340 -0.005 0.000 0.266 7 Q C 1.025 177.151 176.000 0.209 0.000 0.989 7 Q CA -0.024 55.873 55.803 0.157 0.000 0.890 7 Q CB 1.662 30.466 28.738 0.111 0.000 1.200 7 Q HN 0.870 nan 8.270 nan 0.000 0.396 8 A N 3.762 126.742 122.820 0.267 0.000 1.940 8 A HA -0.204 4.113 4.320 -0.005 0.000 0.219 8 A C 1.566 179.441 177.584 0.484 0.000 1.176 8 A CA 1.719 53.995 52.037 0.398 0.000 0.631 8 A CB -0.217 18.991 19.000 0.346 0.000 0.814 8 A HN 0.791 nan 8.150 nan 0.000 0.446 9 E N 0.018 120.389 120.200 0.286 0.000 2.478 9 E HA -0.136 4.211 4.350 -0.005 0.000 0.198 9 E C -0.403 176.149 176.600 -0.079 0.000 1.046 9 E CA 0.928 57.414 56.400 0.142 0.000 0.870 9 E CB -0.371 29.381 29.700 0.086 0.000 0.818 9 E HN 0.451 nan 8.360 nan 0.000 0.527 10 D N 1.847 122.316 120.400 0.115 0.000 2.434 10 D HA 0.055 4.692 4.640 -0.005 0.000 0.232 10 D C -0.211 176.201 176.300 0.185 0.000 1.166 10 D CA -0.101 53.947 54.000 0.080 0.000 0.830 10 D CB -0.614 40.270 40.800 0.139 0.000 0.960 10 D HN 0.481 nan 8.370 nan 0.000 0.497 11 H N -1.453 117.750 119.070 0.221 0.000 2.871 11 H HA 0.197 4.752 4.556 -0.002 0.000 0.355 11 H C 1.317 176.628 175.328 -0.028 0.000 1.092 11 H CA -0.242 55.730 56.048 -0.127 0.000 1.420 11 H CB 0.673 30.245 29.762 -0.316 0.000 1.400 11 H HN -0.188 nan 8.280 nan 0.000 0.604 12 S N 0.902 116.662 115.700 0.100 0.000 2.478 12 S HA 0.003 4.470 4.470 -0.005 0.000 0.222 12 S C 0.603 175.288 174.600 0.141 0.000 1.008 12 S CA 0.273 58.537 58.200 0.107 0.000 0.928 12 S CB 0.129 63.387 63.200 0.096 0.000 0.781 12 S HN 0.806 nan 8.310 nan 0.000 0.518 13 Q N 0.255 120.152 119.800 0.161 0.000 2.435 13 Q HA 0.504 4.840 4.340 -0.005 0.000 0.282 13 Q C -2.069 173.897 176.000 -0.057 0.000 1.020 13 Q CA -0.751 55.134 55.803 0.136 0.000 0.820 13 Q CB 1.783 30.676 28.738 0.258 0.000 1.436 13 Q HN 0.439 nan 8.270 nan 0.000 0.395 14 Q N -0.116 119.439 119.800 -0.409 0.000 2.630 14 Q HA 0.730 5.067 4.340 -0.005 0.000 0.295 14 Q C -1.826 173.446 176.000 -1.214 0.000 0.944 14 Q CA -0.764 54.490 55.803 -0.913 0.000 0.766 14 Q CB 1.998 30.148 28.738 -0.980 0.000 1.471 14 Q HN 0.327 nan 8.270 nan 0.000 0.416 15 S N -0.823 114.016 115.700 -1.436 0.000 2.619 15 S HA 0.651 5.118 4.470 -0.005 0.000 0.280 15 S C 0.260 174.492 174.600 -0.614 0.000 1.150 15 S CA 0.353 57.949 58.200 -1.007 0.000 0.978 15 S CB 0.796 63.275 63.200 -1.201 0.000 1.041 15 S HN 1.883 nan 8.310 nan 0.000 0.485 16 G N 2.830 111.404 108.800 -0.376 0.000 2.176 16 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.253 16 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.253 16 G C 0.282 175.060 174.900 -0.202 0.000 0.979 16 G CA 0.732 45.686 45.100 -0.242 0.000 0.641 16 G HN 1.521 nan 8.290 nan 0.000 0.530 17 T N -2.815 111.598 114.554 -0.235 0.000 2.949 17 T HA 0.742 5.089 4.350 -0.005 0.000 0.287 17 T C -0.478 174.154 174.700 -0.114 0.000 1.034 17 T CA 0.116 62.118 62.100 -0.163 0.000 1.018 17 T CB 2.616 71.367 68.868 -0.195 0.000 1.135 17 T HN 0.633 nan 8.240 nan 0.000 0.532 18 Q N 0.180 119.961 119.800 -0.032 0.000 2.331 18 Q HA 0.363 4.699 4.340 -0.005 0.000 0.272 18 Q C -1.211 174.824 176.000 0.060 0.000 1.062 18 Q CA -0.700 55.098 55.803 -0.007 0.000 0.806 18 Q CB 2.101 30.808 28.738 -0.051 0.000 1.312 18 Q HN 0.741 nan 8.270 nan 0.000 0.431 19 Q N 2.161 122.001 119.800 0.065 0.000 2.259 19 Q HA 0.284 4.621 4.340 -0.005 0.000 0.246 19 Q C -0.773 175.271 176.000 0.074 0.000 0.920 19 Q CA -0.134 55.721 55.803 0.087 0.000 0.895 19 Q CB 1.401 30.191 28.738 0.086 0.000 1.220 19 Q HN 0.610 nan 8.270 nan 0.000 0.439 20 E N 0.217 120.469 120.200 0.087 0.000 2.433 20 E HA 0.395 4.742 4.350 -0.005 0.000 0.278 20 E C -1.183 175.469 176.600 0.088 0.000 0.976 20 E CA -0.889 55.560 56.400 0.082 0.000 0.793 20 E CB 1.131 30.884 29.700 0.090 0.000 1.311 20 E HN 0.276 nan 8.360 nan 0.000 0.460 21 T N 1.456 116.056 114.554 0.077 0.000 2.916 21 T HA 0.162 4.509 4.350 -0.005 0.000 0.303 21 T C -0.144 174.624 174.700 0.113 0.000 1.025 21 T CA 0.269 62.415 62.100 0.077 0.000 1.142 21 T CB 0.929 69.834 68.868 0.062 0.000 0.947 21 T HN 0.453 nan 8.240 nan 0.000 0.544 22 T N 1.000 115.614 114.554 0.100 0.000 2.895 22 T HA 0.415 4.762 4.350 -0.005 0.000 0.283 22 T C 1.256 176.017 174.700 0.102 0.000 1.014 22 T CA -0.697 61.486 62.100 0.139 0.000 1.037 22 T CB 0.897 69.772 68.868 0.012 0.000 1.006 22 T HN 0.685 nan 8.240 nan 0.000 0.468 23 T N 0.710 115.373 114.554 0.181 0.000 3.122 23 T HA 0.206 4.553 4.350 -0.005 0.000 0.250 23 T C 0.482 175.248 174.700 0.110 0.000 1.067 23 T CA -0.465 61.719 62.100 0.140 0.000 0.966 23 T CB -0.151 68.818 68.868 0.168 0.000 1.002 23 T HN 0.539 nan 8.240 nan 0.000 0.542 24 D N 2.673 123.059 120.400 -0.024 0.000 2.362 24 D HA 0.084 4.721 4.640 -0.005 0.000 0.238 24 D C 0.009 176.262 176.300 -0.078 0.000 1.212 24 D CA 0.317 54.193 54.000 -0.208 0.000 0.902 24 D CB 0.752 41.008 40.800 -0.906 0.000 1.180 24 D HN 0.144 nan 8.370 nan 0.000 0.445 25 T N 1.630 116.171 114.554 -0.022 0.000 2.849 25 T HA 0.387 4.733 4.350 -0.005 0.000 0.289 25 T C 1.235 175.936 174.700 0.002 0.000 1.010 25 T CA 0.780 62.889 62.100 0.014 0.000 1.161 25 T CB 0.218 69.115 68.868 0.048 0.000 0.989 25 T HN 0.627 nan 8.240 nan 0.000 0.523 26 G N 2.149 110.947 108.800 -0.003 0.000 2.217 26 G HA2 0.036 3.993 3.960 -0.005 0.000 0.246 26 G HA3 0.036 3.993 3.960 -0.005 0.000 0.246 26 G C 0.863 175.754 174.900 -0.015 0.000 0.990 26 G CA 0.244 45.335 45.100 -0.014 0.000 0.627 26 G HN 1.754 nan 8.290 nan 0.000 0.522 27 G N -0.333 108.457 108.800 -0.018 0.000 2.574 27 G HA2 0.342 4.299 3.960 -0.005 0.000 0.282 27 G HA3 0.342 4.299 3.960 -0.005 0.000 0.282 27 G C 1.392 176.284 174.900 -0.013 0.000 1.257 27 G CA 1.921 47.014 45.100 -0.011 0.000 0.956 27 G HN 2.784 nan 8.290 nan 0.000 0.560 28 G N -1.311 107.491 108.800 0.003 0.000 2.498 28 G HA2 0.086 4.043 3.960 -0.005 0.000 0.251 28 G HA3 0.086 4.043 3.960 -0.005 0.000 0.251 28 G C -0.021 174.892 174.900 0.021 0.000 1.170 28 G CA 1.252 46.358 45.100 0.011 0.000 0.944 28 G HN 1.532 nan 8.290 nan 0.000 0.567 29 K N 0.606 121.024 120.400 0.031 0.000 2.395 29 K HA 0.602 4.919 4.320 -0.005 0.000 0.247 29 K C -0.257 176.379 176.600 0.060 0.000 0.973 29 K CA -0.368 55.951 56.287 0.053 0.000 0.828 29 K CB 1.952 34.488 32.500 0.061 0.000 1.272 29 K HN 0.978 nan 8.250 nan 0.000 0.439 30 N N -1.809 116.956 118.700 0.107 0.000 2.380 30 N HA 0.450 5.187 4.740 -0.005 0.000 0.290 30 N C -1.323 174.291 175.510 0.172 0.000 1.236 30 N CA -0.899 52.248 53.050 0.162 0.000 0.780 30 N CB 1.443 40.114 38.487 0.308 0.000 1.438 30 N HN 0.119 nan 8.380 nan 0.000 0.491 31 V N 0.102 120.127 119.914 0.185 0.000 2.509 31 V HA 0.773 4.890 4.120 -0.005 0.000 0.284 31 V C 0.854 176.975 176.094 0.045 0.000 1.047 31 V CA 0.081 62.455 62.300 0.123 0.000 0.952 31 V CB 0.512 32.414 31.823 0.132 0.000 0.988 31 V HN 0.956 nan 8.190 nan 0.000 0.469 32 G N 1.805 110.596 108.800 -0.015 0.000 3.086 32 G HA2 0.516 4.472 3.960 -0.005 0.000 0.282 32 G HA3 0.516 4.472 3.960 -0.005 0.000 0.282 32 G C -0.917 173.909 174.900 -0.123 0.000 1.343 32 G CA -0.807 44.200 45.100 -0.155 0.000 0.895 32 G HN 0.542 nan 8.290 nan 0.000 0.557 33 Y N -1.159 118.941 120.300 -0.332 0.000 3.037 33 Y HA -0.180 4.366 4.550 -0.006 0.000 0.204 33 Y C 0.565 176.297 175.900 -0.280 0.000 1.275 33 Y CA 0.239 58.161 58.100 -0.296 0.000 1.066 33 Y CB -1.619 36.703 38.460 -0.231 0.000 1.305 33 Y HN 0.278 nan 8.280 nan 0.000 0.499 34 I N 1.410 121.802 120.570 -0.298 0.000 2.315 34 I HA 0.247 4.414 4.170 -0.005 0.000 0.291 34 I C 0.133 176.109 176.117 -0.236 0.000 1.006 34 I CA -0.254 60.827 61.300 -0.366 0.000 1.265 34 I CB 1.056 38.570 38.000 -0.810 0.000 1.387 34 I HN 0.148 nan 8.210 nan 0.000 0.475 35 D N 4.307 124.635 120.400 -0.119 0.000 2.419 35 D HA 0.526 5.163 4.640 -0.005 0.000 0.234 35 D C -0.182 176.135 176.300 0.030 0.000 1.014 35 D CA -0.501 53.484 54.000 -0.025 0.000 0.919 35 D CB 1.516 42.310 40.800 -0.010 0.000 1.366 35 D HN 0.610 nan 8.370 nan 0.000 0.490 36 A N 0.681 123.546 122.820 0.075 0.000 2.580 36 A HA 0.406 4.723 4.320 -0.005 0.000 0.244 36 A C 1.490 179.128 177.584 0.091 0.000 1.045 36 A CA 0.975 53.073 52.037 0.102 0.000 0.761 36 A CB -0.857 18.196 19.000 0.088 0.000 0.962 36 A HN 1.003 nan 8.150 nan 0.000 0.512 37 G N 2.280 111.155 108.800 0.125 0.000 2.234 37 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.235 37 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.235 37 G C 0.037 175.057 174.900 0.200 0.000 0.997 37 G CA 0.300 45.490 45.100 0.150 0.000 0.623 37 G HN 0.823 nan 8.290 nan 0.000 0.514 38 D N 0.770 121.233 120.400 0.105 0.000 2.368 38 D HA 0.556 5.193 4.640 -0.005 0.000 0.240 38 D C 0.886 177.278 176.300 0.153 0.000 1.169 38 D CA 0.883 54.883 54.000 -0.001 0.000 0.906 38 D CB 0.346 41.083 40.800 -0.107 0.000 1.187 38 D HN 0.652 nan 8.370 nan 0.000 0.435 39 W N -0.242 121.044 121.300 -0.023 0.000 3.066 39 W HA 0.580 5.236 4.660 -0.007 0.000 0.330 39 W C -2.205 174.278 176.519 -0.060 0.000 1.253 39 W CA -0.903 56.444 57.345 0.004 0.000 1.187 39 W CB 0.436 29.909 29.460 0.020 0.000 1.434 39 W HN 0.104 nan 8.180 nan 0.000 0.572 40 L N 2.697 124.145 121.223 0.375 0.000 2.409 40 L HA 0.432 4.769 4.340 -0.005 0.000 0.272 40 L C -0.050 176.921 176.870 0.168 0.000 0.980 40 L CA -0.559 54.347 54.840 0.110 0.000 0.826 40 L CB 1.999 44.138 42.059 0.134 0.000 1.268 40 L HN 0.459 nan 8.230 nan 0.000 0.407 41 S N 1.432 117.152 115.700 0.034 0.000 2.472 41 S HA 0.553 5.020 4.470 -0.005 0.000 0.303 41 S C -0.588 173.805 174.600 -0.345 0.000 1.099 41 S CA -0.292 57.910 58.200 0.005 0.000 1.077 41 S CB 0.667 63.981 63.200 0.191 0.000 1.031 41 S HN 0.469 nan 8.310 nan 0.000 0.487 42 Y N 2.992 123.464 120.300 0.286 0.000 2.734 42 Y HA 0.396 4.942 4.550 -0.007 0.000 0.278 42 Y C 1.647 177.654 175.900 0.179 0.000 1.108 42 Y CA -0.231 58.022 58.100 0.255 0.000 1.211 42 Y CB -0.113 38.534 38.460 0.312 0.000 1.182 42 Y HN 0.818 nan 8.280 nan 0.000 0.547 43 A N 0.135 123.064 122.820 0.181 0.000 2.019 43 A HA -0.083 4.234 4.320 -0.005 0.000 0.219 43 A C 2.431 180.074 177.584 0.097 0.000 1.164 43 A CA 1.700 53.803 52.037 0.110 0.000 0.644 43 A CB -0.887 18.151 19.000 0.062 0.000 0.805 43 A HN 0.584 nan 8.150 nan 0.000 0.449 44 G N -0.591 108.277 108.800 0.114 0.000 2.509 44 G HA2 0.078 4.035 3.960 -0.005 0.000 0.218 44 G HA3 0.078 4.035 3.960 -0.005 0.000 0.218 44 G C 0.844 175.804 174.900 0.100 0.000 1.124 44 G CA 1.377 46.533 45.100 0.093 0.000 0.776 44 G HN 0.754 nan 8.290 nan 0.000 0.547 45 T N -0.043 114.596 114.554 0.142 0.000 3.331 45 T HA 0.546 4.893 4.350 -0.005 0.000 0.381 45 T C -3.003 171.773 174.700 0.126 0.000 1.656 45 T CA -1.962 60.217 62.100 0.132 0.000 1.453 45 T CB 1.978 70.945 68.868 0.164 0.000 1.066 45 T HN -0.130 nan 8.240 nan 0.000 0.655 46 P HA 0.309 nan 4.420 nan 0.000 0.268 46 P C -0.479 176.848 177.300 0.044 0.000 1.205 46 P CA -0.395 62.722 63.100 0.028 0.000 0.771 46 P CB 0.755 32.450 31.700 -0.007 0.000 0.858 47 V N 3.564 123.499 119.914 0.035 0.000 2.513 47 V HA 0.280 4.397 4.120 -0.005 0.000 0.299 47 V C 0.430 176.560 176.094 0.061 0.000 1.035 47 V CA -0.787 61.569 62.300 0.092 0.000 0.889 47 V CB 1.654 33.633 31.823 0.259 0.000 0.988 47 V HN 0.584 nan 8.190 nan 0.000 0.440 48 N N 4.442 123.176 118.700 0.057 0.000 2.444 48 N HA 0.245 4.982 4.740 -0.005 0.000 0.271 48 N C -1.175 174.360 175.510 0.042 0.000 1.069 48 N CA -0.492 52.587 53.050 0.049 0.000 0.965 48 N CB 0.943 39.451 38.487 0.035 0.000 1.092 48 N HN 0.424 nan 8.380 nan 0.000 0.476 49 I N 6.430 127.030 120.570 0.050 0.000 2.312 49 I HA 0.245 4.412 4.170 -0.005 0.000 0.290 49 I C -1.302 174.841 176.117 0.045 0.000 1.008 49 I CA -2.370 58.902 61.300 -0.046 0.000 1.226 49 I CB 1.240 39.144 38.000 -0.160 0.000 1.371 49 I HN 0.458 nan 8.210 nan 0.000 0.468 50 P HA -0.037 nan 4.420 nan 0.000 0.222 50 P C 0.074 177.444 177.300 0.116 0.000 1.153 50 P CA 0.811 63.971 63.100 0.099 0.000 0.798 50 P CB 0.516 32.281 31.700 0.109 0.000 0.796 51 S N -2.413 113.393 115.700 0.176 0.000 2.537 51 S HA 0.439 4.906 4.470 -0.005 0.000 0.270 51 S C -0.554 174.180 174.600 0.222 0.000 1.142 51 S CA -0.702 57.594 58.200 0.161 0.000 0.870 51 S CB 1.219 64.496 63.200 0.128 0.000 1.112 51 S HN -0.124 nan 8.310 nan 0.000 0.466 52 S N 1.319 117.114 115.700 0.159 0.000 2.549 52 S HA 0.743 5.210 4.470 -0.005 0.000 0.283 52 S C 0.763 175.458 174.600 0.159 0.000 1.320 52 S CA 0.513 58.814 58.200 0.169 0.000 1.058 52 S CB 0.390 63.657 63.200 0.112 0.000 0.882 52 S HN 1.571 nan 8.310 nan 0.000 0.498 53 G N 1.477 110.395 108.800 0.198 0.000 2.356 53 G HA2 0.229 4.186 3.960 -0.005 0.000 0.266 53 G HA3 0.229 4.186 3.960 -0.005 0.000 0.266 53 G C -0.948 173.992 174.900 0.065 0.000 1.312 53 G CA -0.660 44.488 45.100 0.080 0.000 0.922 53 G HN 0.668 nan 8.290 nan 0.000 0.480 54 S N -0.491 115.135 115.700 -0.123 0.000 2.523 54 S HA 0.717 5.184 4.470 -0.005 0.000 0.275 54 S C -1.139 173.203 174.600 -0.430 0.000 1.281 54 S CA -0.301 57.814 58.200 -0.143 0.000 1.050 54 S CB 0.021 63.145 63.200 -0.126 0.000 0.937 54 S HN 0.463 nan 8.310 nan 0.000 0.492 55 Y N 2.894 123.131 120.300 -0.104 0.000 2.462 55 Y HA 0.527 5.074 4.550 -0.006 0.000 0.346 55 Y C -0.275 175.523 175.900 -0.170 0.000 0.976 55 Y CA -0.969 57.047 58.100 -0.140 0.000 1.044 55 Y CB 1.498 39.869 38.460 -0.149 0.000 1.230 55 Y HN 0.555 nan 8.280 nan 0.000 0.455 56 L N 4.973 126.159 121.223 -0.063 0.000 2.257 56 L HA 0.524 4.861 4.340 -0.005 0.000 0.290 56 L C -1.259 175.512 176.870 -0.166 0.000 1.044 56 L CA -0.279 54.496 54.840 -0.108 0.000 0.810 56 L CB 0.095 42.102 42.059 -0.086 0.000 1.193 56 L HN 0.372 nan 8.230 nan 0.000 0.425 57 I N 4.557 124.966 120.570 -0.268 0.000 2.321 57 I HA 0.388 4.555 4.170 -0.005 0.000 0.291 57 I C 0.096 175.977 176.117 -0.394 0.000 0.998 57 I CA -0.372 60.648 61.300 -0.465 0.000 1.227 57 I CB 1.057 38.601 38.000 -0.761 0.000 1.368 57 I HN 0.653 nan 8.210 nan 0.000 0.466 58 E N 5.648 125.584 120.200 -0.440 0.000 2.202 58 E HA 0.563 4.910 4.350 -0.005 0.000 0.272 58 E C -1.622 174.648 176.600 -0.549 0.000 0.951 58 E CA -0.572 55.660 56.400 -0.280 0.000 0.813 58 E CB 1.937 31.636 29.700 -0.003 0.000 1.151 58 E HN 0.355 nan 8.360 nan 0.000 0.398 59 Y N 0.587 120.824 120.300 -0.105 0.000 2.373 59 Y HA 0.380 4.927 4.550 -0.004 0.000 0.336 59 Y C -0.213 175.491 175.900 -0.326 0.000 0.979 59 Y CA -1.133 56.860 58.100 -0.179 0.000 1.080 59 Y CB 1.482 39.862 38.460 -0.135 0.000 1.190 59 Y HN 0.302 nan 8.280 nan 0.000 0.446 60 R N 3.081 123.279 120.500 -0.503 0.000 2.205 60 R HA 0.642 4.979 4.340 -0.005 0.000 0.342 60 R C -1.442 174.868 176.300 0.017 0.000 1.058 60 R CA -0.605 55.123 56.100 -0.621 0.000 0.904 60 R CB 0.009 29.230 30.300 -1.799 0.000 1.089 60 R HN 0.595 nan 8.270 nan 0.000 0.471 61 V N 0.733 120.790 119.914 0.238 0.000 3.040 61 V HA 1.025 5.142 4.120 -0.005 0.000 0.312 61 V C -0.786 175.338 176.094 0.049 0.000 1.115 61 V CA -0.929 61.544 62.300 0.289 0.000 0.998 61 V CB 1.976 33.858 31.823 0.099 0.000 1.042 61 V HN 0.760 nan 8.190 nan 0.000 0.433 62 A N 1.676 124.330 122.820 -0.277 0.000 2.515 62 A HA 0.948 5.264 4.320 -0.005 0.000 0.298 62 A C -0.527 176.926 177.584 -0.219 0.000 1.059 62 A CA -0.147 51.547 52.037 -0.572 0.000 0.698 62 A CB 1.957 20.090 19.000 -1.445 0.000 1.289 62 A HN 1.927 nan 8.150 nan 0.000 0.404 63 S N 0.462 115.989 115.700 -0.289 0.000 2.626 63 S HA 0.255 4.722 4.470 -0.005 0.000 0.275 63 S C 0.353 174.590 174.600 -0.604 0.000 1.175 63 S CA -0.210 57.794 58.200 -0.327 0.000 0.982 63 S CB 1.486 64.612 63.200 -0.122 0.000 1.093 63 S HN 0.842 nan 8.310 nan 0.000 0.472 64 Q N 3.112 122.201 119.800 -1.186 0.000 2.050 64 Q HA -0.031 4.305 4.340 -0.005 0.000 0.202 64 Q C 0.667 176.341 176.000 -0.543 0.000 0.980 64 Q CA 1.732 56.930 55.803 -1.008 0.000 0.840 64 Q CB -0.005 27.848 28.738 -1.474 0.000 0.898 64 Q HN 0.738 nan 8.270 nan 0.000 0.424 65 N N -1.171 117.262 118.700 -0.446 0.000 2.171 65 N HA 0.164 4.901 4.740 -0.005 0.000 0.212 65 N C 0.190 175.606 175.510 -0.157 0.000 1.184 65 N CA 0.822 53.729 53.050 -0.238 0.000 0.888 65 N CB 1.583 39.968 38.487 -0.169 0.000 1.038 65 N HN 0.327 nan 8.380 nan 0.000 0.517 66 G N 0.375 109.081 108.800 -0.156 0.000 2.698 66 G HA2 -0.015 3.942 3.960 -0.005 0.000 0.233 66 G HA3 -0.015 3.942 3.960 -0.005 0.000 0.233 66 G C 0.625 175.500 174.900 -0.041 0.000 1.352 66 G CA 0.030 45.071 45.100 -0.098 0.000 0.879 66 G HN 0.787 nan 8.290 nan 0.000 0.567 67 G N -2.107 106.667 108.800 -0.044 0.000 2.217 67 G HA2 0.266 4.223 3.960 -0.005 0.000 0.246 67 G HA3 0.266 4.223 3.960 -0.005 0.000 0.246 67 G C 1.653 176.556 174.900 0.004 0.000 0.990 67 G CA 1.124 46.214 45.100 -0.017 0.000 0.627 67 G HN 2.510 nan 8.290 nan 0.000 0.522 68 G N -0.046 108.760 108.800 0.010 0.000 2.569 68 G HA2 0.692 4.649 3.960 -0.005 0.000 0.249 68 G HA3 0.692 4.649 3.960 -0.005 0.000 0.249 68 G C 0.223 174.986 174.900 -0.228 0.000 1.216 68 G CA 1.123 46.231 45.100 0.013 0.000 0.845 68 G HN 1.793 nan 8.290 nan 0.000 0.568 69 S N -0.834 114.733 115.700 -0.222 0.000 2.565 69 S HA 0.689 5.156 4.470 -0.005 0.000 0.269 69 S C -1.051 173.409 174.600 -0.234 0.000 1.153 69 S CA -0.808 57.207 58.200 -0.308 0.000 0.835 69 S CB 1.617 64.725 63.200 -0.153 0.000 1.122 69 S HN 1.567 nan 8.310 nan 0.000 0.462 70 L N -1.701 119.336 121.223 -0.310 0.000 2.359 70 L HA 0.986 5.323 4.340 -0.005 0.000 0.256 70 L C -0.801 176.039 176.870 -0.051 0.000 1.026 70 L CA -0.579 54.196 54.840 -0.109 0.000 0.828 70 L CB 1.523 43.469 42.059 -0.189 0.000 1.406 70 L HN 0.654 nan 8.230 nan 0.000 0.413 71 T N 1.849 116.462 114.554 0.098 0.000 2.792 71 T HA 0.544 4.891 4.350 -0.005 0.000 0.280 71 T C -1.159 173.717 174.700 0.293 0.000 0.990 71 T CA 0.109 62.302 62.100 0.154 0.000 0.960 71 T CB 0.620 69.558 68.868 0.117 0.000 0.939 71 T HN 0.491 nan 8.240 nan 0.000 0.439 72 F N 4.793 124.867 119.950 0.207 0.000 2.408 72 F HA 0.578 5.101 4.527 -0.007 0.000 0.344 72 F C 0.416 176.376 175.800 0.267 0.000 1.112 72 F CA -0.900 57.287 58.000 0.312 0.000 1.096 72 F CB 0.528 39.786 39.000 0.430 0.000 1.129 72 F HN 0.741 nan 8.300 nan 0.000 0.486 73 E N 3.157 123.213 120.200 -0.241 0.000 2.394 73 E HA 0.344 4.691 4.350 -0.005 0.000 0.266 73 E C -1.503 174.968 176.600 -0.215 0.000 1.065 73 E CA -1.102 55.066 56.400 -0.386 0.000 0.885 73 E CB 1.059 30.649 29.700 -0.183 0.000 1.659 73 E HN 0.324 nan 8.360 nan 0.000 0.462 74 E N 0.210 120.290 120.200 -0.200 0.000 2.319 74 E HA 0.431 4.778 4.350 -0.005 0.000 0.268 74 E C -0.360 176.217 176.600 -0.039 0.000 1.050 74 E CA -0.382 56.005 56.400 -0.022 0.000 0.878 74 E CB 1.460 31.134 29.700 -0.043 0.000 1.066 74 E HN 0.587 nan 8.360 nan 0.000 0.406 75 A N 0.889 123.708 122.820 -0.002 0.000 2.565 75 A HA 0.358 4.674 4.320 -0.005 0.000 0.237 75 A C 1.292 178.802 177.584 -0.122 0.000 1.053 75 A CA 1.039 53.050 52.037 -0.042 0.000 0.755 75 A CB -0.444 18.555 19.000 -0.002 0.000 0.980 75 A HN 0.787 nan 8.150 nan 0.000 0.506 76 G N 0.891 109.559 108.800 -0.220 0.000 2.258 76 G HA2 0.164 4.121 3.960 -0.005 0.000 0.233 76 G HA3 0.164 4.121 3.960 -0.005 0.000 0.233 76 G C 1.579 176.359 174.900 -0.201 0.000 1.006 76 G CA 0.953 45.917 45.100 -0.227 0.000 0.620 76 G HN 2.820 nan 8.290 nan 0.000 0.511 77 G N -1.250 107.450 108.800 -0.167 0.000 2.192 77 G HA2 0.452 4.409 3.960 -0.005 0.000 0.193 77 G HA3 0.452 4.409 3.960 -0.005 0.000 0.193 77 G C 0.395 175.224 174.900 -0.119 0.000 0.999 77 G CA 1.055 46.070 45.100 -0.141 0.000 0.659 77 G HN 2.491 nan 8.290 nan 0.000 0.503 78 A N 0.193 122.941 122.820 -0.120 0.000 2.547 78 A HA 0.844 5.161 4.320 -0.005 0.000 0.297 78 A C -2.741 174.780 177.584 -0.106 0.000 1.056 78 A CA -0.729 51.241 52.037 -0.111 0.000 0.688 78 A CB 1.726 20.680 19.000 -0.077 0.000 1.282 78 A HN 0.348 nan 8.150 nan 0.000 0.400 79 P HA 0.416 nan 4.420 nan 0.000 0.274 79 P C -0.427 176.682 177.300 -0.318 0.000 1.231 79 P CA -0.162 62.861 63.100 -0.130 0.000 0.790 79 P CB 0.869 32.551 31.700 -0.030 0.000 0.951 80 V N 3.296 123.079 119.914 -0.218 0.000 2.546 80 V HA 0.070 4.187 4.120 -0.005 0.000 0.284 80 V C 1.493 177.487 176.094 -0.167 0.000 1.050 80 V CA -0.105 62.056 62.300 -0.231 0.000 0.981 80 V CB 0.491 32.276 31.823 -0.063 0.000 0.990 80 V HN 0.636 nan 8.190 nan 0.000 0.474 81 H N 2.870 121.997 119.070 0.097 0.000 2.439 81 H HA 0.407 4.960 4.556 -0.005 0.000 0.299 81 H C 0.877 176.333 175.328 0.213 0.000 1.033 81 H CA 0.984 57.122 56.048 0.149 0.000 1.348 81 H CB 0.951 30.811 29.762 0.164 0.000 1.449 81 H HN 0.745 nan 8.280 nan 0.000 0.544 82 G N 0.040 109.083 108.800 0.405 0.000 2.466 82 G HA2 0.401 4.358 3.960 -0.005 0.000 0.291 82 G HA3 0.401 4.358 3.960 -0.005 0.000 0.291 82 G C -1.035 174.095 174.900 0.383 0.000 1.460 82 G CA -0.259 45.094 45.100 0.422 0.000 0.791 82 G HN 0.278 nan 8.290 nan 0.000 0.505 83 T N -1.943 112.746 114.554 0.225 0.000 2.916 83 T HA 0.831 5.178 4.350 -0.005 0.000 0.292 83 T C -0.693 173.862 174.700 -0.243 0.000 1.055 83 T CA -0.825 61.277 62.100 0.004 0.000 1.009 83 T CB 2.171 71.039 68.868 0.001 0.000 1.118 83 T HN 1.206 nan 8.240 nan 0.000 0.497 84 I N 0.633 120.977 120.570 -0.377 0.000 2.722 84 I HA 0.626 4.793 4.170 -0.005 0.000 0.292 84 I C -0.876 174.999 176.117 -0.404 0.000 1.267 84 I CA -1.078 59.931 61.300 -0.485 0.000 1.036 84 I CB 1.798 39.307 38.000 -0.817 0.000 1.281 84 I HN 1.110 nan 8.210 nan 0.000 0.423 85 A N 7.500 130.138 122.820 -0.303 0.000 2.354 85 A HA 0.708 5.025 4.320 -0.005 0.000 0.269 85 A C -0.726 176.661 177.584 -0.327 0.000 1.109 85 A CA -0.239 51.634 52.037 -0.274 0.000 0.800 85 A CB 0.341 19.236 19.000 -0.175 0.000 1.045 85 A HN 0.599 nan 8.150 nan 0.000 0.489 86 I N 4.396 124.745 120.570 -0.369 0.000 2.355 86 I HA 0.311 4.478 4.170 -0.005 0.000 0.288 86 I C -1.938 174.041 176.117 -0.230 0.000 0.999 86 I CA -1.894 59.177 61.300 -0.380 0.000 1.163 86 I CB 1.909 39.520 38.000 -0.648 0.000 1.316 86 I HN 0.523 nan 8.210 nan 0.000 0.454 87 P HA 0.218 nan 4.420 nan 0.000 0.276 87 P C -0.530 176.690 177.300 -0.134 0.000 1.252 87 P CA -0.473 62.547 63.100 -0.133 0.000 0.802 87 P CB 0.913 32.547 31.700 -0.111 0.000 1.035 88 A N 1.386 124.128 122.820 -0.130 0.000 2.511 88 A HA 0.289 4.606 4.320 -0.005 0.000 0.242 88 A C 1.310 178.802 177.584 -0.154 0.000 1.069 88 A CA 0.559 52.501 52.037 -0.158 0.000 0.763 88 A CB -0.659 18.252 19.000 -0.149 0.000 1.001 88 A HN 0.674 nan 8.150 nan 0.000 0.498 89 T N -0.946 113.492 114.554 -0.193 0.000 3.010 89 T HA 0.461 4.808 4.350 -0.005 0.000 0.257 89 T C 1.244 175.835 174.700 -0.182 0.000 1.020 89 T CA 0.969 62.965 62.100 -0.174 0.000 0.938 89 T CB 0.276 69.024 68.868 -0.199 0.000 1.049 89 T HN 2.357 nan 8.240 nan 0.000 0.522 90 G N -0.018 108.649 108.800 -0.221 0.000 2.195 90 G HA2 0.242 4.199 3.960 -0.005 0.000 0.224 90 G HA3 0.242 4.199 3.960 -0.005 0.000 0.224 90 G C 0.426 175.177 174.900 -0.248 0.000 0.990 90 G CA -0.412 44.567 45.100 -0.201 0.000 0.639 90 G HN 1.522 nan 8.290 nan 0.000 0.514 91 G N -2.540 106.061 108.800 -0.331 0.000 2.489 91 G HA2 0.420 4.377 3.960 -0.005 0.000 0.291 91 G HA3 0.420 4.377 3.960 -0.005 0.000 0.291 91 G C 0.160 174.814 174.900 -0.410 0.000 1.487 91 G CA 0.107 44.984 45.100 -0.372 0.000 0.795 91 G HN 0.332 nan 8.290 nan 0.000 0.513 92 W N -0.507 120.663 121.300 -0.217 0.000 2.465 92 W HA 0.081 4.737 4.660 -0.006 0.000 0.268 92 W C 1.818 178.102 176.519 -0.393 0.000 1.242 92 W CA 0.551 57.731 57.345 -0.275 0.000 1.248 92 W CB 0.452 29.804 29.460 -0.180 0.000 1.118 92 W HN 0.284 nan 8.180 nan 0.000 0.587 93 Q N -0.361 119.375 119.800 -0.106 0.000 2.115 93 Q HA 0.156 4.493 4.340 -0.005 0.000 0.249 93 Q C -0.466 175.398 176.000 -0.228 0.000 0.830 93 Q CA 0.325 56.057 55.803 -0.119 0.000 1.104 93 Q CB 0.873 29.751 28.738 0.233 0.000 1.207 93 Q HN -0.107 nan 8.270 nan 0.000 0.464 94 T N 0.939 115.241 114.554 -0.420 0.000 2.770 94 T HA 0.377 4.723 4.350 -0.005 0.000 0.297 94 T C -0.633 173.834 174.700 -0.389 0.000 0.997 94 T CA -0.305 61.647 62.100 -0.247 0.000 0.949 94 T CB 0.333 69.099 68.868 -0.170 0.000 0.941 94 T HN 0.105 nan 8.240 nan 0.000 0.457 95 W N 1.702 123.005 121.300 0.005 0.000 2.570 95 W HA 0.649 5.309 4.660 0.000 0.000 0.337 95 W C 0.636 177.139 176.519 -0.026 0.000 1.067 95 W CA -0.487 56.851 57.345 -0.012 0.000 1.229 95 W CB 1.657 31.113 29.460 -0.007 0.000 1.355 95 W HN 0.431 nan 8.180 nan 0.000 0.555 96 T N 0.638 115.309 114.554 0.194 0.000 2.868 96 T HA 0.498 4.845 4.350 -0.005 0.000 0.306 96 T C -1.099 173.631 174.700 0.050 0.000 1.224 96 T CA -0.543 61.613 62.100 0.094 0.000 1.012 96 T CB 1.186 70.071 68.868 0.027 0.000 1.221 96 T HN 0.204 nan 8.240 nan 0.000 0.499 97 T N 3.645 118.215 114.554 0.026 0.000 2.758 97 T HA 0.625 4.972 4.350 -0.005 0.000 0.285 97 T C 0.112 174.820 174.700 0.013 0.000 0.981 97 T CA -0.511 61.583 62.100 -0.011 0.000 0.965 97 T CB -0.059 68.832 68.868 0.038 0.000 0.927 97 T HN 0.606 nan 8.240 nan 0.000 0.448 98 I N 1.341 121.923 120.570 0.020 0.000 2.863 98 I HA 0.828 4.994 4.170 -0.005 0.000 0.311 98 I C -0.637 175.545 176.117 0.109 0.000 1.026 98 I CA -1.257 60.065 61.300 0.037 0.000 1.077 98 I CB 1.935 39.924 38.000 -0.020 0.000 1.262 98 I HN 0.647 nan 8.210 nan 0.000 0.461 99 Q N 2.432 122.299 119.800 0.111 0.000 2.435 99 Q HA 0.557 4.894 4.340 -0.005 0.000 0.282 99 Q C -1.774 174.364 176.000 0.231 0.000 1.020 99 Q CA -0.885 55.016 55.803 0.164 0.000 0.820 99 Q CB 2.269 31.050 28.738 0.071 0.000 1.436 99 Q HN 0.932 nan 8.270 nan 0.000 0.395 100 H N -1.040 118.058 119.070 0.047 0.000 2.990 100 H HA 0.626 5.179 4.556 -0.006 0.000 0.336 100 H C -1.372 173.968 175.328 0.021 0.000 1.306 100 H CA -0.212 55.858 56.048 0.038 0.000 1.118 100 H CB 1.432 31.229 29.762 0.059 0.000 1.856 100 H HN 0.904 nan 8.280 nan 0.000 0.538 101 T N -0.557 113.962 114.554 -0.058 0.000 2.895 101 T HA 0.646 4.993 4.350 -0.005 0.000 0.283 101 T C 0.206 174.810 174.700 -0.160 0.000 1.014 101 T CA -0.215 61.804 62.100 -0.136 0.000 1.037 101 T CB 1.224 70.064 68.868 -0.047 0.000 1.006 101 T HN 0.936 nan 8.240 nan 0.000 0.468 102 V N -0.114 119.736 119.914 -0.107 0.000 3.114 102 V HA 0.631 4.748 4.120 -0.005 0.000 0.308 102 V C -0.551 175.585 176.094 0.070 0.000 1.168 102 V CA -1.313 60.991 62.300 0.006 0.000 1.015 102 V CB 1.963 33.822 31.823 0.060 0.000 1.050 102 V HN 1.087 nan 8.190 nan 0.000 0.433 103 N N 1.776 120.539 118.700 0.104 0.000 2.514 103 N HA 0.522 5.259 4.740 -0.005 0.000 0.277 103 N C -1.352 174.224 175.510 0.111 0.000 1.126 103 N CA -0.362 52.762 53.050 0.123 0.000 0.978 103 N CB 1.034 39.590 38.487 0.114 0.000 1.106 103 N HN 0.736 nan 8.380 nan 0.000 0.461 104 L N 1.963 123.259 121.223 0.122 0.000 2.408 104 L HA 0.288 4.625 4.340 -0.005 0.000 0.268 104 L C 0.341 177.274 176.870 0.105 0.000 0.986 104 L CA -0.918 53.905 54.840 -0.027 0.000 0.820 104 L CB 2.006 43.841 42.059 -0.373 0.000 1.303 104 L HN 0.562 nan 8.230 nan 0.000 0.411 105 S N 1.570 117.382 115.700 0.187 0.000 2.580 105 S HA 0.633 5.100 4.470 -0.005 0.000 0.274 105 S C 0.256 174.992 174.600 0.227 0.000 1.329 105 S CA -0.717 57.598 58.200 0.192 0.000 1.036 105 S CB 1.542 64.834 63.200 0.153 0.000 0.919 105 S HN 0.699 nan 8.310 nan 0.000 0.515 106 A N 2.154 125.058 122.820 0.140 0.000 2.483 106 A HA 0.639 4.956 4.320 -0.005 0.000 0.238 106 A C 1.148 178.775 177.584 0.071 0.000 1.070 106 A CA 0.385 52.488 52.037 0.110 0.000 0.770 106 A CB -0.994 18.056 19.000 0.083 0.000 1.008 106 A HN 2.385 nan 8.150 nan 0.000 0.497 107 G N -0.315 108.520 108.800 0.057 0.000 2.318 107 G HA2 0.258 4.215 3.960 -0.005 0.000 0.367 107 G HA3 0.258 4.215 3.960 -0.005 0.000 0.367 107 G C -0.002 174.878 174.900 -0.035 0.000 1.260 107 G CA -0.033 45.058 45.100 -0.015 0.000 1.055 107 G HN 1.690 nan 8.290 nan 0.000 0.484 108 S N 0.248 115.870 115.700 -0.130 0.000 2.499 108 S HA 0.587 5.054 4.470 -0.005 0.000 0.275 108 S C -0.097 174.286 174.600 -0.362 0.000 1.257 108 S CA -0.341 57.770 58.200 -0.148 0.000 1.050 108 S CB -0.055 63.074 63.200 -0.119 0.000 0.937 108 S HN 0.604 nan 8.310 nan 0.000 0.490 109 H N 3.552 122.447 119.070 -0.292 0.000 2.524 109 H HA 0.339 4.891 4.556 -0.006 0.000 0.353 109 H C -0.603 174.402 175.328 -0.538 0.000 1.136 109 H CA -0.580 55.140 56.048 -0.548 0.000 1.193 109 H CB 1.574 30.693 29.762 -1.071 0.000 1.558 109 H HN 0.618 nan 8.280 nan 0.000 0.515 110 Q N 3.044 122.634 119.800 -0.350 0.000 2.413 110 Q HA 0.263 4.600 4.340 -0.005 0.000 0.258 110 Q C -0.798 175.140 176.000 -0.104 0.000 1.037 110 Q CA -0.405 55.299 55.803 -0.164 0.000 0.764 110 Q CB 1.199 29.895 28.738 -0.070 0.000 1.217 110 Q HN 0.399 nan 8.270 nan 0.000 0.490 111 F N 0.312 120.387 119.950 0.209 0.000 2.380 111 F HA 0.651 5.173 4.527 -0.008 0.000 0.325 111 F C 1.225 177.199 175.800 0.290 0.000 1.136 111 F CA -0.268 57.845 58.000 0.189 0.000 1.171 111 F CB 1.209 40.360 39.000 0.251 0.000 1.230 111 F HN 0.433 nan 8.300 nan 0.000 0.554 112 G N 1.466 110.528 108.800 0.438 0.000 2.690 112 G HA2 0.703 4.660 3.960 -0.005 0.000 0.293 112 G HA3 0.703 4.660 3.960 -0.005 0.000 0.293 112 G C -1.850 173.313 174.900 0.439 0.000 1.399 112 G CA -0.692 44.652 45.100 0.407 0.000 0.890 112 G HN 0.528 nan 8.290 nan 0.000 0.485 113 I N 0.438 121.305 120.570 0.495 0.000 2.498 113 I HA 0.429 4.596 4.170 -0.005 0.000 0.290 113 I C -0.482 175.878 176.117 0.405 0.000 1.032 113 I CA -0.871 60.726 61.300 0.495 0.000 1.073 113 I CB 2.547 40.914 38.000 0.612 0.000 1.251 113 I HN 0.381 nan 8.210 nan 0.000 0.426 114 K N 5.151 125.748 120.400 0.329 0.000 2.292 114 K HA 0.743 5.060 4.320 -0.005 0.000 0.257 114 K C -0.728 176.056 176.600 0.307 0.000 0.940 114 K CA -0.363 56.106 56.287 0.304 0.000 0.811 114 K CB 1.819 34.432 32.500 0.189 0.000 1.120 114 K HN 0.652 nan 8.250 nan 0.000 0.428 115 A N 4.022 127.042 122.820 0.333 0.000 2.409 115 A HA 0.211 4.528 4.320 -0.005 0.000 0.267 115 A C 0.030 177.763 177.584 0.249 0.000 1.127 115 A CA -0.442 51.825 52.037 0.384 0.000 0.795 115 A CB 0.095 19.302 19.000 0.345 0.000 1.061 115 A HN 0.955 nan 8.150 nan 0.000 0.502 116 N N 1.125 119.949 118.700 0.206 0.000 2.409 116 N HA 0.168 4.905 4.740 -0.005 0.000 0.174 116 N C 0.305 175.893 175.510 0.130 0.000 1.037 116 N CA 1.181 54.308 53.050 0.130 0.000 0.898 116 N CB 0.321 38.852 38.487 0.074 0.000 1.010 116 N HN 0.776 nan 8.380 nan 0.000 0.445 117 A N -0.126 122.806 122.820 0.186 0.000 2.520 117 A HA 0.698 5.015 4.320 -0.005 0.000 0.298 117 A C 0.140 177.935 177.584 0.351 0.000 1.051 117 A CA -0.503 51.647 52.037 0.188 0.000 0.690 117 A CB 1.289 20.360 19.000 0.117 0.000 1.281 117 A HN 0.114 nan 8.150 nan 0.000 0.402 118 G N -0.453 108.498 108.800 0.251 0.000 2.543 118 G HA2 0.586 4.542 3.960 -0.005 0.000 0.267 118 G HA3 0.586 4.542 3.960 -0.005 0.000 0.267 118 G C 0.970 176.055 174.900 0.308 0.000 1.406 118 G CA -0.242 44.979 45.100 0.202 0.000 1.048 118 G HN 2.409 nan 8.290 nan 0.000 0.548 119 G N -1.989 106.918 108.800 0.178 0.000 2.130 119 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.216 119 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.216 119 G C 0.085 175.273 174.900 0.479 0.000 0.999 119 G CA 0.557 45.860 45.100 0.337 0.000 0.686 119 G HN 1.368 nan 8.290 nan 0.000 0.515 120 W N -0.543 120.893 121.300 0.227 0.000 3.062 120 W HA 0.781 5.437 4.660 -0.007 0.000 0.336 120 W C -0.976 175.638 176.519 0.158 0.000 1.224 120 W CA -1.522 55.933 57.345 0.183 0.000 1.159 120 W CB 0.445 29.927 29.460 0.036 0.000 1.454 120 W HN -0.053 nan 8.180 nan 0.000 0.569 121 N N 1.122 120.007 118.700 0.309 0.000 2.335 121 N HA 0.681 5.418 4.740 -0.005 0.000 0.304 121 N C -1.690 174.101 175.510 0.469 0.000 1.135 121 N CA -0.715 52.454 53.050 0.199 0.000 0.817 121 N CB 2.448 41.030 38.487 0.159 0.000 1.294 121 N HN 0.456 nan 8.380 nan 0.000 0.497 122 L N 1.771 123.267 121.223 0.455 0.000 2.406 122 L HA 0.461 4.798 4.340 -0.005 0.000 0.272 122 L C 0.484 177.554 176.870 0.333 0.000 0.980 122 L CA -0.322 54.812 54.840 0.488 0.000 0.831 122 L CB 1.625 43.975 42.059 0.485 0.000 1.253 122 L HN 0.467 nan 8.230 nan 0.000 0.406 123 N N 4.388 123.153 118.700 0.109 0.000 2.349 123 N HA 0.167 4.903 4.740 -0.005 0.000 0.180 123 N C -0.872 174.668 175.510 0.049 0.000 1.024 123 N CA 1.083 54.028 53.050 -0.174 0.000 0.869 123 N CB 0.472 38.491 38.487 -0.780 0.000 1.022 123 N HN 0.610 nan 8.380 nan 0.000 0.433 124 W N 0.074 121.401 121.300 0.044 0.000 2.989 124 W HA 0.427 5.088 4.660 0.002 0.000 0.344 124 W C -1.242 175.278 176.519 0.003 0.000 1.233 124 W CA -1.034 56.315 57.345 0.006 0.000 1.187 124 W CB 0.113 29.540 29.460 -0.055 0.000 1.443 124 W HN -0.142 nan 8.180 nan 0.000 0.573 125 I N 0.031 120.811 120.570 0.350 0.000 2.934 125 I HA 0.874 5.041 4.170 -0.005 0.000 0.306 125 I C -1.149 175.036 176.117 0.114 0.000 1.110 125 I CA -1.328 60.032 61.300 0.100 0.000 1.019 125 I CB 2.729 40.628 38.000 -0.168 0.000 1.227 125 I HN 0.576 nan 8.210 nan 0.000 0.434 126 R N 4.238 124.710 120.500 -0.047 0.000 2.564 126 R HA 0.705 5.042 4.340 -0.005 0.000 0.284 126 R C -1.959 174.210 176.300 -0.219 0.000 1.031 126 R CA -0.555 55.491 56.100 -0.090 0.000 0.904 126 R CB 2.086 32.382 30.300 -0.008 0.000 1.199 126 R HN 0.796 nan 8.270 nan 0.000 0.443 127 I N 3.783 124.236 120.570 -0.195 0.000 2.378 127 I HA 0.385 4.552 4.170 -0.005 0.000 0.291 127 I C -0.484 175.589 176.117 -0.074 0.000 0.992 127 I CA -0.728 60.455 61.300 -0.195 0.000 1.154 127 I CB 1.752 39.619 38.000 -0.223 0.000 1.315 127 I HN 0.496 nan 8.210 nan 0.000 0.448 128 N N 5.995 124.680 118.700 -0.025 0.000 2.225 128 N HA 0.380 5.117 4.740 -0.005 0.000 0.298 128 N C -1.069 174.457 175.510 0.026 0.000 1.076 128 N CA -0.965 52.081 53.050 -0.007 0.000 0.792 128 N CB 2.472 40.925 38.487 -0.056 0.000 1.498 128 N HN 0.433 nan 8.380 nan 0.000 0.474 129 K N 0.087 120.447 120.400 -0.065 0.000 2.276 129 K HA 0.111 4.428 4.320 -0.005 0.000 0.259 129 K C 1.137 177.490 176.600 -0.412 0.000 1.001 129 K CA 0.146 56.218 56.287 -0.359 0.000 0.927 129 K CB 0.584 32.818 32.500 -0.443 0.000 0.969 129 K HN 0.677 nan 8.250 nan 0.000 0.490 130 T N -2.898 111.342 114.554 -0.524 0.000 2.999 130 T HA 0.047 4.393 4.350 -0.005 0.000 0.247 130 T C 0.245 174.797 174.700 -0.246 0.000 1.012 130 T CA -0.253 61.656 62.100 -0.318 0.000 1.048 130 T CB -0.095 68.627 68.868 -0.244 0.000 1.020 130 T HN 0.678 nan 8.240 nan 0.000 0.478 131 H N 0.000 118.970 119.070 -0.167 0.000 2.539 131 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 131 H CA 0.000 55.980 56.048 -0.113 0.000 1.023 131 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496