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 3fwt_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHMPFLQTI VSVSLDDQKR ANLSAAYGMI CREELGKPED FVMTAFSDKT DATA SEQUENCE PISFQGSTAP AAYVRVESWG EYAPSKPKMM TPRIAAAITK ECGIPAERIY DATA SEQUENCE VFYYSTKHCG WNGTNF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 -3 G C 0.000 174.968 174.900 0.114 0.000 0.946 -3 G CA 0.000 45.178 45.100 0.130 0.000 0.502 -2 S N 1.359 117.010 115.700 -0.081 0.000 2.451 -2 S HA 0.800 5.264 4.470 -0.010 0.000 0.301 -2 S C -1.044 173.384 174.600 -0.286 0.000 1.116 -2 S CA -0.520 57.592 58.200 -0.146 0.000 1.093 -2 S CB 0.949 64.032 63.200 -0.195 0.000 1.017 -2 S HN 0.464 nan 8.310 nan 0.000 0.482 -1 H N 1.249 120.309 119.070 -0.016 0.000 2.949 -1 H HA 0.377 4.927 4.556 -0.010 0.000 0.356 -1 H C -0.163 175.054 175.328 -0.184 0.000 1.212 -1 H CA -0.976 54.979 56.048 -0.155 0.000 1.136 -1 H CB 1.090 30.534 29.762 -0.530 0.000 1.869 -1 H HN 0.624 nan 8.280 nan 0.000 0.556 0 M N 0.743 120.316 119.600 -0.044 0.000 2.253 0 M HA -0.140 4.334 4.480 -0.010 0.000 0.195 0 M C -2.464 173.830 176.300 -0.010 0.000 0.512 0 M CA -0.040 55.217 55.300 -0.071 0.000 0.442 0 M CB -0.971 31.570 32.600 -0.097 0.000 1.189 0 M HN 0.198 nan 8.290 nan 0.000 0.923 1 P HA 0.224 nan 4.420 nan 0.000 0.271 1 P C -1.039 176.310 177.300 0.081 0.000 1.216 1 P CA 0.210 63.336 63.100 0.043 0.000 0.771 1 P CB 0.558 32.265 31.700 0.013 0.000 0.864 2 F N 4.299 124.222 119.950 -0.044 0.000 2.507 2 F HA 0.535 5.057 4.527 -0.008 0.000 0.325 2 F C -1.660 174.077 175.800 -0.106 0.000 1.116 2 F CA -1.088 56.873 58.000 -0.064 0.000 0.930 2 F CB 1.305 40.281 39.000 -0.041 0.000 1.146 2 F HN 0.032 nan 8.300 nan 0.000 0.447 3 L N 5.387 126.048 121.223 -0.936 0.000 2.356 3 L HA 0.460 4.794 4.340 -0.010 0.000 0.277 3 L C -0.646 175.494 176.870 -1.215 0.000 0.996 3 L CA -0.405 53.899 54.840 -0.893 0.000 0.822 3 L CB 1.922 43.531 42.059 -0.751 0.000 1.256 3 L HN 0.645 nan 8.230 nan 0.000 0.413 4 Q N 1.644 120.939 119.800 -0.840 0.000 2.314 4 Q HA 0.512 4.846 4.340 -0.010 0.000 0.259 4 Q C -1.134 174.676 176.000 -0.317 0.000 0.951 4 Q CA -0.385 55.121 55.803 -0.495 0.000 0.909 4 Q CB 1.304 30.003 28.738 -0.065 0.000 1.236 4 Q HN 0.639 nan 8.270 nan 0.000 0.444 5 T N 5.488 119.875 114.554 -0.278 0.000 2.758 5 T HA 0.483 4.827 4.350 -0.010 0.000 0.285 5 T C -0.286 174.442 174.700 0.048 0.000 0.981 5 T CA -0.359 61.690 62.100 -0.085 0.000 0.965 5 T CB 0.305 69.213 68.868 0.068 0.000 0.927 5 T HN 0.488 nan 8.240 nan 0.000 0.448 6 I N 4.511 125.150 120.570 0.115 0.000 2.355 6 I HA 0.554 4.718 4.170 -0.010 0.000 0.288 6 I C -0.116 176.080 176.117 0.132 0.000 0.999 6 I CA -1.141 60.248 61.300 0.147 0.000 1.163 6 I CB 1.367 39.484 38.000 0.196 0.000 1.316 6 I HN 0.337 nan 8.210 nan 0.000 0.454 7 V N 1.921 121.902 119.914 0.111 0.000 2.789 7 V HA 0.469 4.583 4.120 -0.010 0.000 0.311 7 V C 0.636 176.769 176.094 0.064 0.000 1.073 7 V CA -0.440 61.913 62.300 0.088 0.000 0.921 7 V CB 1.781 33.661 31.823 0.096 0.000 1.009 7 V HN 0.787 nan 8.190 nan 0.000 0.426 8 S N 2.296 118.025 115.700 0.048 0.000 2.496 8 S HA 0.075 4.539 4.470 -0.010 0.000 0.224 8 S C 0.838 175.458 174.600 0.033 0.000 0.996 8 S CA 0.654 58.876 58.200 0.037 0.000 0.927 8 S CB -0.326 62.892 63.200 0.030 0.000 0.774 8 S HN 1.737 nan 8.310 nan 0.000 0.524 9 V N -0.206 119.729 119.914 0.034 0.000 3.214 9 V HA 0.627 4.741 4.120 -0.010 0.000 0.306 9 V C 0.333 176.442 176.094 0.025 0.000 1.078 9 V CA -0.783 61.532 62.300 0.026 0.000 1.077 9 V CB 1.142 32.978 31.823 0.021 0.000 1.121 9 V HN 0.242 nan 8.190 nan 0.000 0.468 10 S N 1.568 117.276 115.700 0.014 0.000 2.554 10 S HA 0.667 5.131 4.470 -0.010 0.000 0.278 10 S C -0.613 173.984 174.600 -0.005 0.000 1.242 10 S CA -0.685 57.520 58.200 0.009 0.000 1.051 10 S CB 0.004 63.206 63.200 0.004 0.000 0.986 10 S HN 0.684 nan 8.310 nan 0.000 0.502 11 L N 3.390 124.605 121.223 -0.015 0.000 2.333 11 L HA 0.588 4.922 4.340 -0.010 0.000 0.269 11 L C -0.470 176.362 176.870 -0.064 0.000 1.010 11 L CA -1.016 53.791 54.840 -0.055 0.000 0.818 11 L CB 1.963 43.970 42.059 -0.087 0.000 1.306 11 L HN 0.730 nan 8.230 nan 0.000 0.430 12 D N -1.508 118.840 120.400 -0.086 0.000 2.592 12 D HA 0.192 4.826 4.640 -0.010 0.000 0.259 12 D C 0.162 176.396 176.300 -0.110 0.000 1.144 12 D CA -0.595 53.360 54.000 -0.075 0.000 1.080 12 D CB 0.641 41.407 40.800 -0.056 0.000 1.225 12 D HN 0.291 nan 8.370 nan 0.000 0.619 13 D N -0.826 119.523 120.400 -0.084 0.000 2.149 13 D HA -0.155 4.479 4.640 -0.010 0.000 0.198 13 D C 1.859 178.088 176.300 -0.117 0.000 0.990 13 D CA 1.423 55.365 54.000 -0.096 0.000 0.839 13 D CB -0.029 40.736 40.800 -0.057 0.000 0.948 13 D HN 0.476 nan 8.370 nan 0.000 0.460 14 Q N 0.206 119.947 119.800 -0.098 0.000 2.050 14 Q HA -0.112 4.222 4.340 -0.010 0.000 0.202 14 Q C 2.122 178.041 176.000 -0.136 0.000 0.980 14 Q CA 1.090 56.836 55.803 -0.096 0.000 0.840 14 Q CB -0.003 28.693 28.738 -0.069 0.000 0.898 14 Q HN 0.220 nan 8.270 nan 0.000 0.424 15 K N 0.407 120.714 120.400 -0.155 0.000 2.097 15 K HA -0.076 4.238 4.320 -0.010 0.000 0.205 15 K C 2.135 178.538 176.600 -0.328 0.000 1.050 15 K CA 0.922 57.093 56.287 -0.193 0.000 0.938 15 K CB 0.033 32.437 32.500 -0.160 0.000 0.718 15 K HN 0.081 nan 8.250 nan 0.000 0.442 16 R N 0.284 120.526 120.500 -0.430 0.000 2.075 16 R HA -0.061 4.273 4.340 -0.010 0.000 0.232 16 R C 2.370 178.372 176.300 -0.496 0.000 1.126 16 R CA 1.219 56.844 56.100 -0.791 0.000 0.963 16 R CB -0.343 29.450 30.300 -0.847 0.000 0.858 16 R HN 0.160 nan 8.270 nan 0.000 0.435 17 A N 1.733 124.394 122.820 -0.265 0.000 1.940 17 A HA -0.194 4.120 4.320 -0.010 0.000 0.219 17 A C 1.698 179.200 177.584 -0.137 0.000 1.176 17 A CA 1.570 53.521 52.037 -0.144 0.000 0.631 17 A CB -0.423 18.524 19.000 -0.087 0.000 0.814 17 A HN 0.257 nan 8.150 nan 0.000 0.446 18 N N 0.185 118.787 118.700 -0.165 0.000 2.142 18 N HA -0.069 4.665 4.740 -0.010 0.000 0.186 18 N C 1.691 177.081 175.510 -0.200 0.000 1.023 18 N CA 1.280 54.242 53.050 -0.146 0.000 0.852 18 N CB -0.531 37.878 38.487 -0.129 0.000 0.998 18 N HN 0.504 nan 8.380 nan 0.000 0.424 19 L N 0.651 121.696 121.223 -0.296 0.000 2.012 19 L HA -0.147 4.187 4.340 -0.010 0.000 0.210 19 L C 2.318 178.910 176.870 -0.462 0.000 1.073 19 L CA 1.001 55.562 54.840 -0.465 0.000 0.748 19 L CB -0.523 41.278 42.059 -0.430 0.000 0.891 19 L HN 0.088 nan 8.230 nan 0.000 0.431 20 S N -0.155 115.481 115.700 -0.107 0.000 2.374 20 S HA -0.252 4.212 4.470 -0.010 0.000 0.227 20 S C 2.172 176.788 174.600 0.026 0.000 1.037 20 S CA 1.352 59.605 58.200 0.087 0.000 1.024 20 S CB -0.398 62.905 63.200 0.172 0.000 0.861 20 S HN 0.520 nan 8.310 nan 0.000 0.456 21 A N 1.585 124.390 122.820 -0.026 0.000 1.883 21 A HA -0.005 4.309 4.320 -0.010 0.000 0.217 21 A C 2.379 179.955 177.584 -0.013 0.000 1.186 21 A CA 1.976 54.006 52.037 -0.012 0.000 0.624 21 A CB -1.233 17.749 19.000 -0.029 0.000 0.822 21 A HN 0.545 nan 8.150 nan 0.000 0.444 22 A N -1.246 121.534 122.820 -0.068 0.000 1.858 22 A HA -0.061 4.253 4.320 -0.010 0.000 0.216 22 A C 2.077 179.722 177.584 0.100 0.000 1.190 22 A CA 1.625 53.646 52.037 -0.025 0.000 0.617 22 A CB -0.918 18.034 19.000 -0.080 0.000 0.827 22 A HN 0.547 nan 8.150 nan 0.000 0.443 23 Y N 0.346 120.654 120.300 0.013 0.000 2.193 23 Y HA -0.187 4.360 4.550 -0.004 0.000 0.285 23 Y C 2.788 178.674 175.900 -0.024 0.000 1.166 23 Y CA 0.488 58.582 58.100 -0.011 0.000 1.181 23 Y CB -1.577 36.873 38.460 -0.017 0.000 0.976 23 Y HN 0.305 nan 8.280 nan 0.000 0.520 24 G N -0.853 108.033 108.800 0.143 0.000 2.404 24 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.215 24 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.215 24 G C 1.829 176.731 174.900 0.002 0.000 1.174 24 G CA 0.877 46.003 45.100 0.042 0.000 0.780 24 G HN 0.272 nan 8.290 nan 0.000 0.537 25 M N -0.030 119.580 119.600 0.017 0.000 2.067 25 M HA -0.012 4.462 4.480 -0.010 0.000 0.260 25 M C 2.679 178.984 176.300 0.008 0.000 1.069 25 M CA 1.343 56.644 55.300 0.002 0.000 1.117 25 M CB -0.431 32.175 32.600 0.010 0.000 1.334 25 M HN 0.219 nan 8.290 nan 0.000 0.407 26 I N -0.412 120.181 120.570 0.038 0.000 2.194 26 I HA -0.387 3.777 4.170 -0.010 0.000 0.246 26 I C 2.538 178.662 176.117 0.012 0.000 1.093 26 I CA 1.246 62.567 61.300 0.034 0.000 1.355 26 I CB -0.525 37.516 38.000 0.070 0.000 1.046 26 I HN 0.415 nan 8.210 nan 0.000 0.413 27 C N 0.364 119.669 119.300 0.008 0.000 2.453 27 C HA -0.122 4.332 4.460 -0.010 0.000 0.277 27 C C 2.937 177.905 174.990 -0.037 0.000 1.262 27 C CA 0.728 59.737 59.018 -0.014 0.000 1.718 27 C CB -1.159 26.567 27.740 -0.024 0.000 2.031 27 C HN 0.418 nan 8.230 nan 0.000 0.480 28 R N 0.830 121.297 120.500 -0.054 0.000 2.083 28 R HA -0.141 4.193 4.340 -0.010 0.000 0.237 28 R C 2.109 178.382 176.300 -0.045 0.000 1.137 28 R CA 1.716 57.774 56.100 -0.070 0.000 0.951 28 R CB -0.311 29.934 30.300 -0.092 0.000 0.851 28 R HN 0.672 nan 8.270 nan 0.000 0.434 29 E N -0.098 120.083 120.200 -0.031 0.000 2.107 29 E HA -0.134 4.210 4.350 -0.010 0.000 0.191 29 E C 1.673 178.261 176.600 -0.021 0.000 0.982 29 E CA 0.815 57.202 56.400 -0.023 0.000 0.809 29 E CB 0.156 29.847 29.700 -0.016 0.000 0.756 29 E HN 0.322 nan 8.360 nan 0.000 0.459 30 E N 0.046 120.235 120.200 -0.018 0.000 2.364 30 E HA -0.007 4.337 4.350 -0.010 0.000 0.196 30 E C 1.734 178.323 176.600 -0.017 0.000 0.990 30 E CA 0.257 56.645 56.400 -0.019 0.000 0.886 30 E CB 0.318 30.006 29.700 -0.020 0.000 0.866 30 E HN 0.127 nan 8.360 nan 0.000 0.493 31 L N -0.653 120.561 121.223 -0.016 0.000 2.470 31 L HA 0.296 4.630 4.340 -0.010 0.000 0.219 31 L C 1.160 178.003 176.870 -0.044 0.000 1.071 31 L CA 1.525 56.360 54.840 -0.008 0.000 0.850 31 L CB 0.519 42.586 42.059 0.013 0.000 1.040 31 L HN 0.183 nan 8.230 nan 0.000 0.475 32 G N -1.467 107.301 108.800 -0.054 0.000 2.010 32 G HA2 -0.027 3.927 3.960 -0.010 0.000 0.088 32 G HA3 -0.027 3.927 3.960 -0.010 0.000 0.088 32 G C -0.556 174.311 174.900 -0.056 0.000 1.216 32 G CA -0.592 44.468 45.100 -0.065 0.000 1.074 32 G HN -0.039 nan 8.290 nan 0.000 0.300 33 K N 1.960 122.318 120.400 -0.069 0.000 2.201 33 K HA 0.419 4.733 4.320 -0.010 0.000 0.278 33 K C -1.752 174.814 176.600 -0.056 0.000 1.027 33 K CA -1.804 54.460 56.287 -0.039 0.000 0.909 33 K CB 2.685 35.184 32.500 -0.002 0.000 1.062 33 K HN -0.019 nan 8.250 nan 0.000 0.465 34 P HA -0.230 nan 4.420 nan 0.000 0.212 34 P C 0.784 178.019 177.300 -0.109 0.000 1.178 34 P CA 1.255 64.319 63.100 -0.061 0.000 0.915 34 P CB 0.252 31.937 31.700 -0.026 0.000 0.788 35 E N 0.178 120.346 120.200 -0.053 0.000 2.510 35 E HA -0.098 4.246 4.350 -0.010 0.000 0.202 35 E C -0.170 176.334 176.600 -0.160 0.000 1.072 35 E CA 0.226 56.598 56.400 -0.047 0.000 0.883 35 E CB -1.581 28.173 29.700 0.090 0.000 0.818 35 E HN 0.146 nan 8.360 nan 0.000 0.548 36 D N -0.079 120.201 120.400 -0.200 0.000 2.443 36 D HA -0.021 4.613 4.640 -0.010 0.000 0.234 36 D C -0.491 175.488 176.300 -0.534 0.000 1.172 36 D CA 0.680 54.564 54.000 -0.193 0.000 0.878 36 D CB 0.190 40.906 40.800 -0.140 0.000 1.204 36 D HN 0.039 nan 8.370 nan 0.000 0.453 37 F N -0.024 119.908 119.950 -0.030 0.000 2.522 37 F HA 0.480 5.001 4.527 -0.011 0.000 0.324 37 F C 0.122 175.864 175.800 -0.097 0.000 1.077 37 F CA -0.794 57.165 58.000 -0.068 0.000 0.944 37 F CB 1.675 40.629 39.000 -0.077 0.000 1.175 37 F HN -0.088 nan 8.300 nan 0.000 0.468 38 V N 3.961 123.951 119.914 0.126 0.000 2.686 38 V HA 0.395 4.509 4.120 -0.010 0.000 0.306 38 V C -0.546 175.592 176.094 0.073 0.000 1.065 38 V CA -0.839 61.489 62.300 0.045 0.000 0.894 38 V CB 1.954 33.788 31.823 0.019 0.000 1.004 38 V HN 0.788 nan 8.190 nan 0.000 0.424 39 M N 3.372 123.007 119.600 0.060 0.000 2.300 39 M HA 0.610 5.084 4.480 -0.010 0.000 0.348 39 M C -0.708 175.570 176.300 -0.036 0.000 1.151 39 M CA 0.140 55.502 55.300 0.104 0.000 1.046 39 M CB 1.636 34.382 32.600 0.244 0.000 1.647 39 M HN 0.692 nan 8.290 nan 0.000 0.451 40 T N 3.970 118.490 114.554 -0.057 0.000 2.965 40 T HA 0.686 5.030 4.350 -0.010 0.000 0.306 40 T C -1.235 173.243 174.700 -0.371 0.000 0.991 40 T CA -0.521 61.413 62.100 -0.276 0.000 1.001 40 T CB 1.100 69.976 68.868 0.015 0.000 0.984 40 T HN 0.749 nan 8.240 nan 0.000 0.446 41 A N 3.575 126.030 122.820 -0.608 0.000 2.324 41 A HA 0.890 5.204 4.320 -0.010 0.000 0.330 41 A C -1.121 176.080 177.584 -0.639 0.000 1.165 41 A CA -0.528 51.301 52.037 -0.346 0.000 0.813 41 A CB 0.528 19.534 19.000 0.011 0.000 1.197 41 A HN 0.743 nan 8.150 nan 0.000 0.484 42 F N 1.421 121.398 119.950 0.045 0.000 2.434 42 F HA 0.358 4.881 4.527 -0.006 0.000 0.355 42 F C 0.472 176.302 175.800 0.049 0.000 1.115 42 F CA -0.206 57.820 58.000 0.042 0.000 1.010 42 F CB 2.246 41.264 39.000 0.030 0.000 1.234 42 F HN 0.385 nan 8.300 nan 0.000 0.439 43 S N 3.080 118.879 115.700 0.165 0.000 2.466 43 S HA 0.223 4.687 4.470 -0.010 0.000 0.313 43 S C -0.375 174.303 174.600 0.129 0.000 1.078 43 S CA -0.917 57.361 58.200 0.130 0.000 1.115 43 S CB -0.090 63.167 63.200 0.096 0.000 1.006 43 S HN 0.621 nan 8.310 nan 0.000 0.487 44 D N 1.531 122.004 120.400 0.121 0.000 2.466 44 D HA 0.281 4.915 4.640 -0.010 0.000 0.262 44 D C -0.024 176.314 176.300 0.062 0.000 1.177 44 D CA -0.798 53.257 54.000 0.091 0.000 1.035 44 D CB 0.255 41.099 40.800 0.075 0.000 1.105 44 D HN 0.273 nan 8.370 nan 0.000 0.551 45 K N -1.593 118.836 120.400 0.047 0.000 3.016 45 K HA -0.127 4.187 4.320 -0.010 0.000 0.262 45 K C -0.635 175.985 176.600 0.033 0.000 1.043 45 K CA 0.845 57.153 56.287 0.035 0.000 0.761 45 K CB -2.066 30.452 32.500 0.030 0.000 1.230 45 K HN 0.524 nan 8.250 nan 0.000 0.485 46 T N 2.023 116.600 114.554 0.038 0.000 2.753 46 T HA 0.307 4.651 4.350 -0.010 0.000 0.297 46 T C -2.422 172.291 174.700 0.022 0.000 0.981 46 T CA -1.457 60.661 62.100 0.029 0.000 0.956 46 T CB 1.415 70.304 68.868 0.036 0.000 0.936 46 T HN -0.099 nan 8.240 nan 0.000 0.463 47 P HA 0.280 nan 4.420 nan 0.000 0.265 47 P C -0.680 176.624 177.300 0.006 0.000 1.193 47 P CA -0.058 63.050 63.100 0.012 0.000 0.765 47 P CB 0.462 32.167 31.700 0.009 0.000 0.823 48 I N 1.312 121.888 120.570 0.011 0.000 2.533 48 I HA 0.286 4.450 4.170 -0.010 0.000 0.290 48 I C 0.019 176.153 176.117 0.028 0.000 1.056 48 I CA -0.548 60.754 61.300 0.003 0.000 1.057 48 I CB 2.174 40.169 38.000 -0.009 0.000 1.240 48 I HN 0.201 nan 8.210 nan 0.000 0.423 49 S N 5.592 121.313 115.700 0.036 0.000 2.509 49 S HA 0.791 5.255 4.470 -0.010 0.000 0.297 49 S C -1.241 173.461 174.600 0.170 0.000 1.118 49 S CA -0.293 57.952 58.200 0.074 0.000 1.074 49 S CB 0.962 64.189 63.200 0.046 0.000 1.038 49 S HN 0.393 nan 8.310 nan 0.000 0.498 50 F N 2.864 122.781 119.950 -0.055 0.000 2.639 50 F HA 0.322 4.842 4.527 -0.010 0.000 0.320 50 F C -0.343 175.428 175.800 -0.047 0.000 1.128 50 F CA -0.604 57.351 58.000 -0.076 0.000 1.037 50 F CB 1.062 39.984 39.000 -0.130 0.000 1.288 50 F HN 0.785 nan 8.300 nan 0.000 0.463 51 Q N 4.046 123.486 119.800 -0.600 0.000 2.435 51 Q HA -0.205 4.129 4.340 -0.010 0.000 0.286 51 Q C 1.070 176.948 176.000 -0.202 0.000 1.229 51 Q CA 1.292 56.810 55.803 -0.475 0.000 0.884 51 Q CB -1.651 26.706 28.738 -0.635 0.000 1.245 51 Q HN 1.728 nan 8.270 nan 0.000 0.488 52 G N -0.707 108.027 108.800 -0.110 0.000 2.155 52 G HA2 -0.355 3.599 3.960 -0.010 0.000 0.257 52 G HA3 -0.355 3.599 3.960 -0.010 0.000 0.257 52 G C -0.037 174.843 174.900 -0.033 0.000 0.983 52 G CA 0.582 45.648 45.100 -0.055 0.000 0.676 52 G HN 0.667 nan 8.290 nan 0.000 0.528 53 S N -1.011 114.675 115.700 -0.022 0.000 2.526 53 S HA 0.687 5.151 4.470 -0.010 0.000 0.293 53 S C 0.916 175.535 174.600 0.032 0.000 1.092 53 S CA 0.688 58.889 58.200 0.001 0.000 0.980 53 S CB 1.545 64.744 63.200 -0.002 0.000 1.048 53 S HN 1.014 nan 8.310 nan 0.000 0.483 54 T N 1.451 116.022 114.554 0.028 0.000 3.244 54 T HA 0.548 4.892 4.350 -0.010 0.000 0.254 54 T C 0.701 175.422 174.700 0.035 0.000 1.024 54 T CA -0.001 62.120 62.100 0.035 0.000 0.920 54 T CB -0.184 68.699 68.868 0.024 0.000 1.042 54 T HN 0.763 nan 8.240 nan 0.000 0.572 55 A N 2.496 125.338 122.820 0.037 0.000 2.429 55 A HA 0.483 4.797 4.320 -0.010 0.000 0.242 55 A C -2.162 175.450 177.584 0.046 0.000 1.088 55 A CA -1.258 50.801 52.037 0.037 0.000 0.784 55 A CB -0.510 18.511 19.000 0.035 0.000 1.038 55 A HN 0.274 nan 8.150 nan 0.000 0.501 56 P HA 0.268 nan 4.420 nan 0.000 0.260 56 P C -0.384 176.945 177.300 0.047 0.000 1.172 56 P CA 1.159 64.282 63.100 0.039 0.000 0.760 56 P CB 0.502 32.221 31.700 0.033 0.000 0.773 57 A N 2.624 125.467 122.820 0.038 0.000 2.569 57 A HA 0.895 5.209 4.320 -0.010 0.000 0.290 57 A C -1.412 176.181 177.584 0.015 0.000 1.136 57 A CA -0.384 51.665 52.037 0.019 0.000 0.710 57 A CB 1.775 20.776 19.000 0.001 0.000 1.303 57 A HN 0.492 nan 8.150 nan 0.000 0.413 58 A N -0.456 122.364 122.820 0.001 0.000 2.498 58 A HA 0.775 5.089 4.320 -0.010 0.000 0.298 58 A C -1.603 176.035 177.584 0.090 0.000 1.075 58 A CA -0.390 51.678 52.037 0.051 0.000 0.714 58 A CB 1.249 20.285 19.000 0.059 0.000 1.299 58 A HN 1.972 nan 8.150 nan 0.000 0.407 59 Y N 1.021 121.317 120.300 -0.006 0.000 2.421 59 Y HA 0.625 5.170 4.550 -0.010 0.000 0.339 59 Y C -1.637 174.271 175.900 0.012 0.000 0.996 59 Y CA -0.786 57.333 58.100 0.031 0.000 1.046 59 Y CB 1.925 40.390 38.460 0.008 0.000 1.226 59 Y HN 0.546 nan 8.280 nan 0.000 0.445 60 V N 7.190 126.722 119.914 -0.637 0.000 2.487 60 V HA 0.541 4.655 4.120 -0.010 0.000 0.298 60 V C -0.661 174.926 176.094 -0.845 0.000 1.028 60 V CA -0.894 61.031 62.300 -0.626 0.000 0.860 60 V CB 1.657 33.222 31.823 -0.428 0.000 0.991 60 V HN 0.786 nan 8.190 nan 0.000 0.427 61 R N 3.451 123.580 120.500 -0.618 0.000 2.295 61 R HA 0.721 5.055 4.340 -0.010 0.000 0.324 61 R C -1.505 174.634 176.300 -0.268 0.000 0.968 61 R CA -0.349 55.555 56.100 -0.326 0.000 0.837 61 R CB 1.621 31.945 30.300 0.040 0.000 1.133 61 R HN 0.570 nan 8.270 nan 0.000 0.450 62 V N 4.265 123.992 119.914 -0.312 0.000 2.435 62 V HA 0.399 4.513 4.120 -0.010 0.000 0.290 62 V C -0.281 175.862 176.094 0.082 0.000 1.030 62 V CA -0.618 61.531 62.300 -0.253 0.000 0.881 62 V CB 1.604 33.119 31.823 -0.513 0.000 0.983 62 V HN 0.833 nan 8.190 nan 0.000 0.445 63 E N 2.482 122.798 120.200 0.193 0.000 2.312 63 E HA 0.835 5.179 4.350 -0.010 0.000 0.267 63 E C -0.991 175.743 176.600 0.223 0.000 0.894 63 E CA -0.614 55.960 56.400 0.290 0.000 0.773 63 E CB 2.532 32.419 29.700 0.312 0.000 1.241 63 E HN 0.855 nan 8.360 nan 0.000 0.432 64 S N 0.149 115.935 115.700 0.143 0.000 2.595 64 S HA 0.317 4.781 4.470 -0.010 0.000 0.270 64 S C -1.718 172.867 174.600 -0.024 0.000 1.145 64 S CA -1.152 57.073 58.200 0.041 0.000 0.825 64 S CB 0.431 63.621 63.200 -0.016 0.000 1.107 64 S HN 0.638 nan 8.310 nan 0.000 0.461 65 W N 2.346 123.520 121.300 -0.210 0.000 2.216 65 W HA 0.521 5.175 4.660 -0.011 0.000 0.326 65 W C 0.923 177.305 176.519 -0.230 0.000 1.319 65 W CA 2.214 59.414 57.345 -0.242 0.000 1.213 65 W CB 0.113 29.285 29.460 -0.480 0.000 1.171 65 W HN 1.741 nan 8.180 nan 0.000 0.557 66 G N 3.525 111.657 108.800 -1.114 0.000 2.601 66 G HA2 -0.114 3.840 3.960 -0.010 0.000 0.224 66 G HA3 -0.114 3.840 3.960 -0.010 0.000 0.224 66 G C -0.610 173.903 174.900 -0.646 0.000 1.171 66 G CA 0.062 44.469 45.100 -1.155 0.000 1.009 66 G HN 1.086 nan 8.290 nan 0.000 0.589 67 E N -0.979 118.925 120.200 -0.493 0.000 2.392 67 E HA 0.596 4.940 4.350 -0.010 0.000 0.279 67 E C -1.555 174.830 176.600 -0.357 0.000 0.964 67 E CA -1.112 55.048 56.400 -0.400 0.000 0.777 67 E CB 1.226 30.798 29.700 -0.215 0.000 1.249 67 E HN 0.613 nan 8.360 nan 0.000 0.449 68 Y N 0.928 121.169 120.300 -0.098 0.000 2.377 68 Y HA 0.376 4.920 4.550 -0.010 0.000 0.330 68 Y C 0.914 176.753 175.900 -0.100 0.000 1.108 68 Y CA -0.106 57.932 58.100 -0.103 0.000 1.308 68 Y CB 1.106 39.482 38.460 -0.139 0.000 1.216 68 Y HN 0.636 nan 8.280 nan 0.000 0.518 69 A N 5.824 128.674 122.820 0.051 0.000 2.511 69 A HA 0.160 4.474 4.320 -0.010 0.000 0.242 69 A C -1.606 175.972 177.584 -0.009 0.000 1.069 69 A CA -1.184 50.858 52.037 0.008 0.000 0.763 69 A CB -0.032 18.964 19.000 -0.006 0.000 1.001 69 A HN 0.640 nan 8.150 nan 0.000 0.498 70 P HA -0.092 nan 4.420 nan 0.000 0.229 70 P C 1.405 178.637 177.300 -0.112 0.000 1.160 70 P CA 1.433 64.487 63.100 -0.076 0.000 0.777 70 P CB 0.103 31.765 31.700 -0.064 0.000 0.814 71 S N -0.503 115.144 115.700 -0.088 0.000 2.436 71 S HA -0.035 4.429 4.470 -0.010 0.000 0.228 71 S C 1.765 176.289 174.600 -0.126 0.000 1.014 71 S CA 0.588 58.730 58.200 -0.097 0.000 0.950 71 S CB -0.661 62.500 63.200 -0.066 0.000 0.784 71 S HN 0.095 nan 8.310 nan 0.000 0.504 72 K N 1.719 122.045 120.400 -0.123 0.000 2.031 72 K HA 0.076 4.390 4.320 -0.010 0.000 0.205 72 K C -0.743 175.705 176.600 -0.253 0.000 1.049 72 K CA 1.280 57.489 56.287 -0.128 0.000 0.939 72 K CB -1.159 31.312 32.500 -0.047 0.000 0.717 72 K HN 0.336 nan 8.250 nan 0.000 0.438 73 P HA -0.180 nan 4.420 nan 0.000 0.216 73 P C 0.879 177.857 177.300 -0.536 0.000 1.150 73 P CA 1.214 63.763 63.100 -0.919 0.000 0.837 73 P CB 0.107 30.962 31.700 -1.408 0.000 0.786 74 K N -1.060 119.129 120.400 -0.352 0.000 2.103 74 K HA -0.092 4.222 4.320 -0.010 0.000 0.207 74 K C 1.846 178.357 176.600 -0.149 0.000 1.048 74 K CA 1.316 57.472 56.287 -0.218 0.000 0.930 74 K CB -0.406 31.996 32.500 -0.164 0.000 0.716 74 K HN 0.170 nan 8.250 nan 0.000 0.444 75 M N -0.412 119.106 119.600 -0.135 0.000 2.349 75 M HA 0.008 4.482 4.480 -0.010 0.000 0.266 75 M C 2.017 178.282 176.300 -0.057 0.000 1.076 75 M CA 1.198 56.449 55.300 -0.082 0.000 1.126 75 M CB -0.474 32.086 32.600 -0.067 0.000 1.392 75 M HN 0.150 nan 8.290 nan 0.000 0.440 76 M N -0.934 118.625 119.600 -0.068 0.000 2.248 76 M HA -0.086 4.388 4.480 -0.010 0.000 0.265 76 M C 2.082 178.399 176.300 0.028 0.000 1.079 76 M CA 1.292 56.591 55.300 -0.001 0.000 1.150 76 M CB -0.570 32.059 32.600 0.049 0.000 1.366 76 M HN 0.166 nan 8.290 nan 0.000 0.433 77 T N 1.458 116.032 114.554 0.033 0.000 2.665 77 T HA -0.102 4.242 4.350 -0.010 0.000 0.268 77 T C -0.843 173.860 174.700 0.006 0.000 1.035 77 T CA 1.571 63.691 62.100 0.034 0.000 1.151 77 T CB -1.409 67.463 68.868 0.007 0.000 0.862 77 T HN 0.242 nan 8.240 nan 0.000 0.438 78 P HA -0.013 nan 4.420 nan 0.000 0.218 78 P C 1.343 178.652 177.300 0.015 0.000 1.149 78 P CA 1.138 64.238 63.100 0.001 0.000 0.817 78 P CB -0.085 31.610 31.700 -0.010 0.000 0.785 79 R N -0.566 119.946 120.500 0.020 0.000 2.073 79 R HA 0.032 4.366 4.340 -0.010 0.000 0.229 79 R C 2.538 178.881 176.300 0.071 0.000 1.120 79 R CA 0.986 57.108 56.100 0.038 0.000 0.967 79 R CB -0.855 29.465 30.300 0.035 0.000 0.862 79 R HN 0.210 nan 8.270 nan 0.000 0.436 80 I N 0.907 121.518 120.570 0.069 0.000 2.179 80 I HA -0.279 3.885 4.170 -0.010 0.000 0.242 80 I C 2.650 178.835 176.117 0.113 0.000 1.088 80 I CA 1.375 62.743 61.300 0.112 0.000 1.357 80 I CB -0.418 37.563 38.000 -0.031 0.000 1.051 80 I HN 0.202 nan 8.210 nan 0.000 0.409 81 A N 0.672 123.525 122.820 0.054 0.000 1.902 81 A HA -0.187 4.127 4.320 -0.010 0.000 0.217 81 A C 2.540 180.155 177.584 0.052 0.000 1.181 81 A CA 1.918 53.984 52.037 0.049 0.000 0.623 81 A CB -0.917 18.102 19.000 0.031 0.000 0.818 81 A HN 0.444 nan 8.150 nan 0.000 0.443 82 A N -0.093 122.753 122.820 0.044 0.000 1.908 82 A HA 0.107 4.421 4.320 -0.010 0.000 0.218 82 A C 2.523 180.127 177.584 0.033 0.000 1.181 82 A CA 2.293 54.350 52.037 0.033 0.000 0.627 82 A CB -1.086 17.928 19.000 0.024 0.000 0.818 82 A HN 1.120 nan 8.150 nan 0.000 0.445 83 A N -0.186 122.664 122.820 0.050 0.000 1.902 83 A HA -0.076 4.238 4.320 -0.010 0.000 0.217 83 A C 2.008 179.604 177.584 0.021 0.000 1.181 83 A CA 1.666 53.719 52.037 0.026 0.000 0.623 83 A CB -0.475 18.545 19.000 0.034 0.000 0.818 83 A HN 0.416 nan 8.150 nan 0.000 0.443 84 I N 0.114 120.725 120.570 0.069 0.000 2.252 84 I HA -0.160 4.004 4.170 -0.010 0.000 0.245 84 I C 2.501 178.640 176.117 0.036 0.000 1.102 84 I CA 1.941 63.280 61.300 0.064 0.000 1.385 84 I CB -1.936 36.120 38.000 0.094 0.000 1.064 84 I HN 0.251 nan 8.210 nan 0.000 0.414 85 T N 0.763 115.337 114.554 0.034 0.000 2.708 85 T HA -0.230 4.114 4.350 -0.010 0.000 0.266 85 T C 1.990 176.697 174.700 0.011 0.000 1.037 85 T CA 1.582 63.696 62.100 0.024 0.000 1.146 85 T CB -0.140 68.743 68.868 0.026 0.000 0.865 85 T HN 0.294 nan 8.240 nan 0.000 0.435 86 K N 0.579 120.982 120.400 0.004 0.000 2.026 86 K HA -0.133 4.181 4.320 -0.010 0.000 0.208 86 K C 2.142 178.731 176.600 -0.019 0.000 1.048 86 K CA 1.231 57.513 56.287 -0.008 0.000 0.929 86 K CB 0.083 32.574 32.500 -0.013 0.000 0.713 86 K HN 0.139 nan 8.250 nan 0.000 0.439 87 E N -0.422 119.762 120.200 -0.028 0.000 2.230 87 E HA -0.048 4.296 4.350 -0.010 0.000 0.192 87 E C 1.647 178.228 176.600 -0.032 0.000 0.987 87 E CA 0.703 57.075 56.400 -0.046 0.000 0.841 87 E CB 0.234 29.886 29.700 -0.080 0.000 0.783 87 E HN 0.390 nan 8.360 nan 0.000 0.481 88 C N -0.921 118.372 119.300 -0.012 0.000 3.392 88 C HA 0.435 4.888 4.460 -0.010 0.000 0.301 88 C C 1.583 176.577 174.990 0.007 0.000 1.354 88 C CA 0.011 59.028 59.018 -0.001 0.000 1.732 88 C CB 0.106 27.855 27.740 0.016 0.000 2.269 88 C HN 0.524 nan 8.230 nan 0.000 0.673 89 G N 1.770 110.575 108.800 0.008 0.000 2.168 89 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.263 89 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.263 89 G C -0.045 174.868 174.900 0.021 0.000 0.977 89 G CA 0.095 45.203 45.100 0.012 0.000 0.659 89 G HN 0.598 nan 8.290 nan 0.000 0.533 90 I N 2.621 123.207 120.570 0.027 0.000 2.396 90 I HA 0.265 4.429 4.170 -0.010 0.000 0.289 90 I C -1.604 174.537 176.117 0.040 0.000 1.056 90 I CA -2.171 59.151 61.300 0.036 0.000 1.365 90 I CB 1.100 39.124 38.000 0.040 0.000 1.407 90 I HN -0.084 nan 8.210 nan 0.000 0.509 91 P HA 0.096 nan 4.420 nan 0.000 0.274 91 P C 0.317 177.652 177.300 0.059 0.000 1.231 91 P CA -0.338 62.791 63.100 0.048 0.000 0.790 91 P CB 1.000 32.731 31.700 0.051 0.000 0.951 92 A N 2.989 125.842 122.820 0.055 0.000 1.978 92 A HA -0.201 4.113 4.320 -0.010 0.000 0.220 92 A C 1.683 179.322 177.584 0.092 0.000 1.170 92 A CA 1.471 53.545 52.037 0.062 0.000 0.636 92 A CB -1.073 17.957 19.000 0.049 0.000 0.810 92 A HN 0.678 nan 8.150 nan 0.000 0.448 93 E N 0.259 120.523 120.200 0.106 0.000 2.472 93 E HA -0.150 4.194 4.350 -0.010 0.000 0.200 93 E C 0.759 177.510 176.600 0.252 0.000 1.046 93 E CA 0.649 57.148 56.400 0.165 0.000 0.871 93 E CB -0.266 29.517 29.700 0.138 0.000 0.806 93 E HN 0.671 nan 8.360 nan 0.000 0.533 94 R N 0.584 121.183 120.500 0.166 0.000 2.700 94 R HA 0.448 4.782 4.340 -0.010 0.000 0.377 94 R C -0.247 176.025 176.300 -0.046 0.000 1.130 94 R CA -0.152 56.019 56.100 0.118 0.000 1.055 94 R CB 0.516 30.909 30.300 0.155 0.000 1.387 94 R HN 0.070 nan 8.270 nan 0.000 0.580 95 I N 1.039 121.614 120.570 0.009 0.000 2.418 95 I HA 0.292 4.456 4.170 -0.010 0.000 0.287 95 I C -0.917 175.290 176.117 0.151 0.000 1.008 95 I CA -1.009 60.310 61.300 0.032 0.000 1.104 95 I CB 1.328 39.358 38.000 0.051 0.000 1.264 95 I HN -0.053 nan 8.210 nan 0.000 0.438 96 Y N 5.541 125.802 120.300 -0.066 0.000 2.341 96 Y HA 0.574 5.118 4.550 -0.011 0.000 0.337 96 Y C -0.105 175.768 175.900 -0.046 0.000 1.014 96 Y CA -1.253 56.846 58.100 -0.001 0.000 1.111 96 Y CB 2.020 40.614 38.460 0.224 0.000 1.194 96 Y HN 0.114 nan 8.280 nan 0.000 0.462 97 V N 5.616 125.486 119.914 -0.074 0.000 2.444 97 V HA 0.443 4.557 4.120 -0.010 0.000 0.294 97 V C -0.935 174.938 176.094 -0.368 0.000 1.022 97 V CA -1.005 61.144 62.300 -0.251 0.000 0.850 97 V CB 1.296 32.951 31.823 -0.279 0.000 0.992 97 V HN 0.431 nan 8.190 nan 0.000 0.426 98 F N 3.599 123.247 119.950 -0.505 0.000 2.508 98 F HA 0.722 5.242 4.527 -0.011 0.000 0.325 98 F C -0.542 174.855 175.800 -0.671 0.000 1.090 98 F CA -0.899 56.850 58.000 -0.419 0.000 0.945 98 F CB 1.885 40.772 39.000 -0.188 0.000 1.156 98 F HN 0.348 nan 8.300 nan 0.000 0.463 99 Y N 2.163 122.169 120.300 -0.491 0.000 2.364 99 Y HA 0.581 5.124 4.550 -0.011 0.000 0.340 99 Y C -0.933 174.641 175.900 -0.543 0.000 0.975 99 Y CA -1.463 56.343 58.100 -0.491 0.000 1.089 99 Y CB 1.050 39.024 38.460 -0.810 0.000 1.192 99 Y HN 0.448 nan 8.280 nan 0.000 0.454 100 Y N 0.408 120.889 120.300 0.302 0.000 2.602 100 Y HA 0.727 5.271 4.550 -0.010 0.000 0.342 100 Y C 0.033 176.137 175.900 0.340 0.000 1.029 100 Y CA -0.971 57.307 58.100 0.297 0.000 1.080 100 Y CB 2.518 41.082 38.460 0.174 0.000 1.284 100 Y HN 0.556 nan 8.280 nan 0.000 0.485 101 S N -0.495 115.405 115.700 0.334 0.000 2.638 101 S HA 0.829 5.293 4.470 -0.010 0.000 0.274 101 S C -1.063 173.539 174.600 0.002 0.000 1.157 101 S CA -0.698 57.537 58.200 0.059 0.000 0.826 101 S CB 2.126 65.174 63.200 -0.253 0.000 1.139 101 S HN 0.775 nan 8.310 nan 0.000 0.474 102 T N -0.521 113.973 114.554 -0.100 0.000 2.843 102 T HA 0.521 4.865 4.350 -0.010 0.000 0.302 102 T C -0.403 174.121 174.700 -0.294 0.000 1.232 102 T CA -0.713 61.326 62.100 -0.101 0.000 1.009 102 T CB 1.679 70.564 68.868 0.030 0.000 1.254 102 T HN 0.666 nan 8.240 nan 0.000 0.504 103 K N 0.411 120.613 120.400 -0.330 0.000 2.379 103 K HA 0.116 4.430 4.320 -0.010 0.000 0.194 103 K C -0.272 176.235 176.600 -0.155 0.000 1.031 103 K CA 0.288 56.304 56.287 -0.451 0.000 1.037 103 K CB 0.092 32.286 32.500 -0.509 0.000 0.824 103 K HN 0.569 nan 8.250 nan 0.000 0.516 104 H N -0.023 119.148 119.070 0.169 0.000 2.638 104 H HA 0.262 4.812 4.556 -0.010 0.000 0.317 104 H C -0.625 174.824 175.328 0.203 0.000 1.006 104 H CA -0.932 55.241 56.048 0.208 0.000 1.222 104 H CB 0.909 30.741 29.762 0.118 0.000 1.419 104 H HN 0.178 nan 8.280 nan 0.000 0.489 105 C N 1.347 120.870 119.300 0.372 0.000 3.284 105 C HA 0.910 5.364 4.460 -0.010 0.000 0.338 105 C C -0.029 175.117 174.990 0.259 0.000 1.237 105 C CA -0.804 58.370 59.018 0.261 0.000 1.276 105 C CB 0.941 28.821 27.740 0.233 0.000 1.601 105 C HN 0.982 nan 8.230 nan 0.000 0.494 106 G N 0.219 109.144 108.800 0.209 0.000 2.667 106 G HA2 0.789 4.743 3.960 -0.010 0.000 0.298 106 G HA3 0.789 4.743 3.960 -0.010 0.000 0.298 106 G C -2.103 172.971 174.900 0.289 0.000 1.377 106 G CA -0.344 44.886 45.100 0.218 0.000 0.964 106 G HN 1.809 nan 8.290 nan 0.000 0.493 107 W N 2.047 123.382 121.300 0.057 0.000 3.479 107 W HA 0.513 5.168 4.660 -0.009 0.000 0.304 107 W C -0.072 176.467 176.519 0.033 0.000 1.243 107 W CA -1.131 56.243 57.345 0.049 0.000 1.202 107 W CB 1.132 30.637 29.460 0.074 0.000 1.346 107 W HN 0.730 nan 8.180 nan 0.000 0.539 108 N N 2.877 121.398 118.700 -0.299 0.000 2.708 108 N HA -0.167 4.567 4.740 -0.010 0.000 0.249 108 N C 0.798 176.186 175.510 -0.203 0.000 1.097 108 N CA 3.128 55.905 53.050 -0.455 0.000 0.710 108 N CB -1.233 36.682 38.487 -0.953 0.000 1.032 108 N HN 1.860 nan 8.380 nan 0.000 0.551 109 G N -2.579 106.186 108.800 -0.058 0.000 2.147 109 G HA2 -0.238 3.716 3.960 -0.010 0.000 0.244 109 G HA3 -0.238 3.716 3.960 -0.010 0.000 0.244 109 G C 0.045 174.933 174.900 -0.021 0.000 1.005 109 G CA 0.670 45.755 45.100 -0.025 0.000 0.713 109 G HN 0.793 nan 8.290 nan 0.000 0.515 110 T N 0.144 114.694 114.554 -0.008 0.000 3.105 110 T HA 0.360 4.704 4.350 -0.010 0.000 0.321 110 T C -0.074 174.658 174.700 0.052 0.000 1.135 110 T CA -0.626 61.470 62.100 -0.006 0.000 1.053 110 T CB 1.010 69.839 68.868 -0.066 0.000 1.133 110 T HN 0.353 nan 8.240 nan 0.000 0.463 111 N N 1.655 120.398 118.700 0.072 0.000 2.482 111 N HA 0.322 5.056 4.740 -0.010 0.000 0.260 111 N C -0.157 175.416 175.510 0.105 0.000 1.236 111 N CA -0.343 52.789 53.050 0.138 0.000 0.938 111 N CB 0.822 39.412 38.487 0.172 0.000 1.128 111 N HN 0.426 nan 8.380 nan 0.000 0.448 112 F N 0.000 119.924 119.950 -0.043 0.000 2.286 112 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 112 F CA 0.000 57.835 58.000 -0.275 0.000 1.383 112 F CB 0.000 38.664 39.000 -0.560 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574