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 3knk_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 R N 1.819 122.319 120.500 0.000 0.000 2.407 3 R HA 0.852 5.192 4.340 -0.000 0.000 0.303 3 R C -0.885 175.415 176.300 0.000 0.000 0.981 3 R CA -0.559 55.541 56.100 0.000 0.000 0.905 3 R CB 1.250 31.551 30.300 0.001 0.000 1.099 3 R HN 0.545 nan 8.270 nan 0.000 0.459 4 A N 6.255 129.075 122.820 0.000 0.000 2.938 4 A HA 0.182 4.502 4.320 -0.000 0.000 0.344 4 A C -0.149 177.435 177.584 0.001 0.000 1.142 4 A CA -0.821 51.216 52.037 -0.000 0.000 0.841 4 A CB 0.151 19.150 19.000 -0.001 0.000 1.083 4 A HN 0.805 nan 8.150 nan 0.000 0.479 5 K N 0.356 120.757 120.400 0.001 0.000 2.402 5 K HA 0.022 4.342 4.320 -0.000 0.000 0.265 5 K C 0.270 176.871 176.600 0.003 0.000 0.978 5 K CA 0.892 57.180 56.287 0.003 0.000 0.913 5 K CB 0.004 32.506 32.500 0.004 0.000 0.954 5 K HN 0.214 nan 8.250 nan 0.000 0.511 6 T N 1.374 115.931 114.554 0.005 0.000 2.996 6 T HA -0.063 4.287 4.350 -0.000 0.000 0.271 6 T C 1.400 176.102 174.700 0.004 0.000 1.126 6 T CA 0.956 63.059 62.100 0.005 0.000 1.103 6 T CB -0.729 68.146 68.868 0.011 0.000 0.870 6 T HN 0.833 nan 8.240 nan 0.000 0.528 7 G N 1.856 110.659 108.800 0.004 0.000 2.730 7 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.531 7 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.531 7 G C 1.299 176.201 174.900 0.003 0.000 1.112 7 G CA 1.546 46.648 45.100 0.003 0.000 0.868 7 G HN 0.371 nan 8.290 nan 0.000 0.740 8 V N 0.318 120.232 119.914 -0.000 0.000 2.233 8 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 8 V C 3.039 179.129 176.094 -0.007 0.000 1.050 8 V CA 2.488 64.787 62.300 -0.002 0.000 1.010 8 V CB -1.382 30.438 31.823 -0.004 0.000 0.637 8 V HN 0.610 nan 8.190 nan 0.000 0.444 9 V N 0.096 120.002 119.914 -0.014 0.000 2.232 9 V HA -0.447 3.673 4.120 -0.000 0.000 0.254 9 V C 2.572 178.637 176.094 -0.049 0.000 1.058 9 V CA 2.939 65.221 62.300 -0.029 0.000 1.048 9 V CB -0.955 30.850 31.823 -0.029 0.000 0.668 9 V HN 0.469 nan 8.190 nan 0.000 0.462 10 R N -0.429 120.045 120.500 -0.043 0.000 2.115 10 R HA -0.285 4.055 4.340 -0.000 0.000 0.239 10 R C 2.583 178.842 176.300 -0.069 0.000 1.133 10 R CA 2.575 58.628 56.100 -0.079 0.000 0.935 10 R CB -0.491 29.817 30.300 0.013 0.000 0.853 10 R HN 0.561 nan 8.270 nan 0.000 0.433 11 R N 0.455 120.978 120.500 0.039 0.000 2.140 11 R HA -0.201 4.139 4.340 -0.000 0.000 0.250 11 R C 2.259 178.575 176.300 0.026 0.000 1.150 11 R CA 1.927 58.073 56.100 0.077 0.000 0.966 11 R CB -0.202 30.128 30.300 0.049 0.000 0.869 11 R HN 0.235 nan 8.270 nan 0.000 0.445 12 R N 0.624 121.113 120.500 -0.018 0.000 2.080 12 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 12 R C 2.271 178.535 176.300 -0.060 0.000 1.137 12 R CA 1.995 58.077 56.100 -0.030 0.000 0.943 12 R CB -0.371 29.908 30.300 -0.035 0.000 0.846 12 R HN 0.377 nan 8.270 nan 0.000 0.431 13 K N -0.345 119.972 120.400 -0.138 0.000 2.209 13 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 13 K C 1.935 178.412 176.600 -0.204 0.000 1.048 13 K CA 1.436 57.601 56.287 -0.203 0.000 0.940 13 K CB -0.186 32.131 32.500 -0.304 0.000 0.729 13 K HN 0.491 nan 8.250 nan 0.000 0.451 14 H N 0.829 119.892 119.070 -0.012 0.000 2.329 14 H HA 0.001 4.557 4.556 -0.000 0.000 0.306 14 H C 1.654 176.975 175.328 -0.013 0.000 1.062 14 H CA 0.744 56.783 56.048 -0.014 0.000 1.364 14 H CB 0.175 29.930 29.762 -0.012 0.000 1.409 14 H HN -0.047 nan 8.280 nan 0.000 0.519 15 K N 2.072 122.536 120.400 0.108 0.000 2.743 15 K HA -0.064 4.256 4.320 -0.000 0.000 0.219 15 K C 0.831 177.445 176.600 0.024 0.000 1.003 15 K CA 0.735 57.053 56.287 0.053 0.000 1.156 15 K CB 0.096 32.617 32.500 0.036 0.000 0.932 15 K HN 0.353 nan 8.250 nan 0.000 0.490 16 K N -0.134 120.278 120.400 0.020 0.000 2.443 16 K HA 0.121 4.441 4.320 -0.000 0.000 0.200 16 K C 1.496 178.100 176.600 0.006 0.000 1.278 16 K CA -0.245 56.042 56.287 0.001 0.000 0.925 16 K CB 0.374 32.863 32.500 -0.019 0.000 1.225 16 K HN 0.003 nan 8.250 nan 0.000 0.514 17 I N 2.175 122.759 120.570 0.023 0.000 2.188 17 I HA -0.171 3.999 4.170 -0.000 0.000 0.237 17 I C 2.359 178.498 176.117 0.037 0.000 1.073 17 I CA 1.003 62.320 61.300 0.029 0.000 1.359 17 I CB -0.897 37.133 38.000 0.050 0.000 1.083 17 I HN 0.171 nan 8.210 nan 0.000 0.412 18 L N 0.532 121.783 121.223 0.048 0.000 2.103 18 L HA -0.307 4.033 4.340 -0.000 0.000 0.215 18 L C 2.606 179.477 176.870 0.001 0.000 1.080 18 L CA 1.582 56.443 54.840 0.034 0.000 0.764 18 L CB -0.719 41.357 42.059 0.028 0.000 0.890 18 L HN 0.286 nan 8.230 nan 0.000 0.435 19 K N -0.105 120.293 120.400 -0.004 0.000 2.001 19 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 19 K C 1.873 178.445 176.600 -0.046 0.000 1.050 19 K CA 1.235 57.507 56.287 -0.025 0.000 0.934 19 K CB -0.298 32.193 32.500 -0.016 0.000 0.718 19 K HN 0.183 nan 8.250 nan 0.000 0.443 20 L N 0.389 121.596 121.223 -0.025 0.000 2.633 20 L HA -0.065 4.275 4.340 -0.000 0.000 0.235 20 L C 1.348 178.184 176.870 -0.056 0.000 1.163 20 L CA 1.140 55.964 54.840 -0.027 0.000 0.859 20 L CB -0.610 41.454 42.059 0.008 0.000 0.973 20 L HN 0.144 nan 8.230 nan 0.000 0.451 21 A N -1.311 121.456 122.820 -0.089 0.000 2.259 21 A HA 0.106 4.426 4.320 -0.000 0.000 0.213 21 A C 0.848 178.099 177.584 -0.555 0.000 1.209 21 A CA -0.272 51.646 52.037 -0.198 0.000 0.910 21 A CB 0.184 19.308 19.000 0.206 0.000 0.946 21 A HN 0.123 nan 8.150 nan 0.000 0.497 22 K N 0.411 120.635 120.400 -0.292 0.000 2.550 22 K HA 0.249 4.569 4.320 -0.000 0.000 0.280 22 K C 1.093 177.495 176.600 -0.331 0.000 0.987 22 K CA 1.177 57.324 56.287 -0.234 0.000 1.048 22 K CB 0.071 32.489 32.500 -0.136 0.000 0.879 22 K HN 0.919 nan 8.250 nan 0.000 0.491 23 G N 2.081 110.762 108.800 -0.197 0.000 2.231 23 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 23 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 23 G C -0.014 174.912 174.900 0.042 0.000 0.996 23 G CA -0.429 44.602 45.100 -0.116 0.000 0.645 23 G HN 0.536 nan 8.290 nan 0.000 0.498 24 Y N -0.428 119.907 120.300 0.058 0.000 2.295 24 Y HA 0.439 4.989 4.550 -0.000 0.000 0.331 24 Y C 1.519 177.502 175.900 0.138 0.000 1.311 24 Y CA -1.023 57.142 58.100 0.109 0.000 1.430 24 Y CB 0.587 39.098 38.460 0.086 0.000 1.339 24 Y HN 0.273 nan 8.280 nan 0.000 0.552 25 W N 1.213 122.621 121.300 0.180 0.000 1.510 25 W HA -0.044 4.616 4.660 -0.000 0.000 0.347 25 W C 1.249 177.814 176.519 0.076 0.000 1.686 25 W CA 0.734 58.133 57.345 0.091 0.000 1.931 25 W CB -0.082 29.410 29.460 0.054 0.000 1.532 25 W HN 0.757 nan 8.180 nan 0.000 0.845 26 G N 0.826 109.283 108.800 -0.573 0.000 2.900 26 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.212 26 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.212 26 G C 1.257 176.129 174.900 -0.046 0.000 1.359 26 G CA 1.679 46.578 45.100 -0.335 0.000 0.800 26 G HN 0.476 nan 8.290 nan 0.000 0.680 27 L N 0.179 121.440 121.223 0.062 0.000 2.465 27 L HA 0.095 4.435 4.340 -0.000 0.000 0.224 27 L C 2.760 179.675 176.870 0.076 0.000 1.145 27 L CA 0.250 55.122 54.840 0.053 0.000 0.834 27 L CB -0.235 41.858 42.059 0.057 0.000 0.944 27 L HN 0.203 nan 8.230 nan 0.000 0.451 28 R N -0.164 120.414 120.500 0.131 0.000 2.346 28 R HA -0.053 4.287 4.340 -0.000 0.000 0.199 28 R C 1.602 178.057 176.300 0.258 0.000 1.015 28 R CA 0.968 57.153 56.100 0.140 0.000 1.058 28 R CB -0.004 30.370 30.300 0.123 0.000 0.921 28 R HN 0.362 nan 8.270 nan 0.000 0.475 29 S N -1.708 114.091 115.700 0.166 0.000 2.700 29 S HA 0.166 4.636 4.470 -0.000 0.000 0.272 29 S C 1.043 175.667 174.600 0.041 0.000 1.052 29 S CA -0.618 57.660 58.200 0.130 0.000 1.317 29 S CB 0.500 63.751 63.200 0.085 0.000 1.212 29 S HN -0.046 nan 8.310 nan 0.000 0.675 30 K N 1.373 121.787 120.400 0.023 0.000 2.286 30 K HA 0.376 4.696 4.320 -0.000 0.000 0.203 30 K C 0.572 177.164 176.600 -0.013 0.000 1.078 30 K CA 0.287 56.569 56.287 -0.008 0.000 0.957 30 K CB -0.523 31.961 32.500 -0.026 0.000 1.018 30 K HN 0.274 nan 8.250 nan 0.000 0.484 31 S N 0.922 116.618 115.700 -0.006 0.000 2.448 31 S HA 0.296 4.766 4.470 -0.000 0.000 0.279 31 S C 1.449 176.019 174.600 -0.049 0.000 1.195 31 S CA -0.105 58.077 58.200 -0.029 0.000 1.051 31 S CB -0.574 62.616 63.200 -0.017 0.000 0.948 31 S HN 0.254 nan 8.310 nan 0.000 0.493 32 F N 5.724 125.608 119.950 -0.110 0.000 2.158 32 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 32 F C 2.039 177.767 175.800 -0.120 0.000 1.060 32 F CA 2.395 60.277 58.000 -0.196 0.000 1.284 32 F CB -1.147 37.547 39.000 -0.510 0.000 1.035 32 F HN 0.926 nan 8.300 nan 0.000 0.496 33 R N -1.801 118.646 120.500 -0.087 0.000 2.243 33 R HA 0.166 4.506 4.340 -0.000 0.000 0.193 33 R C 1.838 178.116 176.300 -0.037 0.000 0.933 33 R CA 0.217 56.290 56.100 -0.045 0.000 1.105 33 R CB -0.599 29.684 30.300 -0.029 0.000 1.169 33 R HN 0.196 nan 8.270 nan 0.000 0.599 34 K N 1.233 121.619 120.400 -0.024 0.000 2.444 34 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 34 K C 1.662 178.249 176.600 -0.022 0.000 1.045 34 K CA 1.394 57.675 56.287 -0.010 0.000 0.934 34 K CB 0.006 32.512 32.500 0.010 0.000 0.756 34 K HN 0.416 nan 8.250 nan 0.000 0.477 35 A N 0.169 122.977 122.820 -0.020 0.000 2.030 35 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 35 A C 2.125 179.658 177.584 -0.086 0.000 1.164 35 A CA 0.626 52.663 52.037 -0.001 0.000 0.697 35 A CB -0.128 18.915 19.000 0.072 0.000 0.827 35 A HN 0.198 nan 8.150 nan 0.000 0.457 36 R N 0.400 120.808 120.500 -0.154 0.000 2.062 36 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 36 R C 1.826 177.800 176.300 -0.543 0.000 1.128 36 R CA 1.631 57.504 56.100 -0.379 0.000 0.960 36 R CB -0.251 29.817 30.300 -0.387 0.000 0.855 36 R HN 0.620 nan 8.270 nan 0.000 0.432 37 E N -0.701 119.360 120.200 -0.231 0.000 2.160 37 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 37 E C 1.711 178.296 176.600 -0.025 0.000 0.991 37 E CA 1.671 58.085 56.400 0.023 0.000 0.810 37 E CB -0.040 29.704 29.700 0.073 0.000 0.742 37 E HN 0.358 nan 8.360 nan 0.000 0.466 38 T N 1.511 115.984 114.554 -0.135 0.000 2.821 38 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 38 T C 1.928 176.499 174.700 -0.215 0.000 1.046 38 T CA 0.672 62.641 62.100 -0.218 0.000 1.139 38 T CB -0.082 68.559 68.868 -0.379 0.000 0.871 38 T HN 0.082 nan 8.240 nan 0.000 0.454 39 L N -0.282 120.832 121.223 -0.183 0.000 1.973 39 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 39 L C 2.249 179.116 176.870 -0.004 0.000 1.073 39 L CA 1.542 56.335 54.840 -0.079 0.000 0.746 39 L CB -0.827 41.156 42.059 -0.127 0.000 0.891 39 L HN 0.257 nan 8.230 nan 0.000 0.433 40 F N 0.279 120.194 119.950 -0.060 0.000 2.054 40 F HA -0.455 4.072 4.527 -0.000 0.000 0.294 40 F C 2.761 178.466 175.800 -0.159 0.000 1.126 40 F CA 1.147 59.090 58.000 -0.095 0.000 1.226 40 F CB -0.719 38.223 39.000 -0.096 0.000 0.947 40 F HN 0.191 nan 8.300 nan 0.000 0.509 41 A N -0.013 122.825 122.820 0.031 0.000 1.906 41 A HA -0.364 3.956 4.320 -0.000 0.000 0.222 41 A C 2.247 179.646 177.584 -0.308 0.000 1.282 41 A CA 3.052 54.948 52.037 -0.236 0.000 0.675 41 A CB -1.565 17.364 19.000 -0.117 0.000 0.838 41 A HN 0.497 nan 8.150 nan 0.000 0.469 42 A N -1.362 121.455 122.820 -0.004 0.000 1.832 42 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 42 A C 2.568 180.223 177.584 0.119 0.000 1.204 42 A CA 1.810 53.946 52.037 0.165 0.000 0.606 42 A CB -1.626 17.501 19.000 0.212 0.000 0.849 42 A HN 1.205 nan 8.150 nan 0.000 0.445 43 G N -0.165 108.692 108.800 0.095 0.000 2.605 43 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.222 43 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.222 43 G C 1.429 176.356 174.900 0.046 0.000 1.092 43 G CA 1.409 46.559 45.100 0.084 0.000 0.730 43 G HN 0.543 nan 8.290 nan 0.000 0.588 44 N N -0.819 117.878 118.700 -0.005 0.000 2.414 44 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 44 N C 1.807 177.301 175.510 -0.026 0.000 1.039 44 N CA 0.253 53.258 53.050 -0.074 0.000 0.889 44 N CB -0.118 38.251 38.487 -0.196 0.000 1.085 44 N HN 0.432 nan 8.380 nan 0.000 0.442 45 Y N 1.830 122.106 120.300 -0.039 0.000 1.979 45 Y HA -0.310 4.240 4.550 -0.000 0.000 0.262 45 Y C 2.673 178.293 175.900 -0.466 0.000 1.142 45 Y CA 1.544 59.510 58.100 -0.223 0.000 1.096 45 Y CB -0.597 37.895 38.460 0.054 0.000 0.958 45 Y HN 0.147 nan 8.280 nan 0.000 0.484 46 A N -0.052 122.873 122.820 0.176 0.000 1.935 46 A HA -0.395 3.925 4.320 -0.000 0.000 0.224 46 A C 1.944 179.584 177.584 0.093 0.000 1.324 46 A CA 2.494 54.669 52.037 0.230 0.000 0.686 46 A CB -1.813 17.322 19.000 0.225 0.000 0.837 46 A HN 0.709 nan 8.150 nan 0.000 0.481 47 Y N 0.322 120.600 120.300 -0.038 0.000 2.014 47 Y HA -0.240 4.310 4.550 -0.000 0.000 0.272 47 Y C 2.746 178.605 175.900 -0.069 0.000 1.164 47 Y CA 2.213 60.290 58.100 -0.039 0.000 1.114 47 Y CB -0.923 37.511 38.460 -0.042 0.000 0.961 47 Y HN 0.342 nan 8.280 nan 0.000 0.489 48 A N -0.729 122.025 122.820 -0.110 0.000 2.076 48 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 48 A C 1.836 179.333 177.584 -0.145 0.000 1.160 48 A CA 1.855 53.778 52.037 -0.190 0.000 0.653 48 A CB -0.951 17.987 19.000 -0.103 0.000 0.801 48 A HN 0.749 nan 8.150 nan 0.000 0.455 49 H N -0.086 118.962 119.070 -0.038 0.000 2.436 49 H HA 0.027 4.583 4.556 -0.000 0.000 0.294 49 H C 1.932 177.188 175.328 -0.119 0.000 1.048 49 H CA 1.317 57.321 56.048 -0.073 0.000 1.353 49 H CB -0.212 29.525 29.762 -0.041 0.000 1.414 49 H HN 0.586 nan 8.280 nan 0.000 0.536 50 R N 0.780 121.270 120.500 -0.017 0.000 2.280 50 R HA 0.018 4.358 4.340 -0.000 0.000 0.207 50 R C 1.452 177.679 176.300 -0.121 0.000 1.043 50 R CA 0.494 56.553 56.100 -0.069 0.000 1.006 50 R CB 0.280 30.542 30.300 -0.064 0.000 0.885 50 R HN 0.160 nan 8.270 nan 0.000 0.467 51 K N -0.064 120.240 120.400 -0.160 0.000 2.354 51 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 51 K C 1.752 178.287 176.600 -0.108 0.000 1.045 51 K CA 0.010 56.203 56.287 -0.156 0.000 1.026 51 K CB 0.397 32.766 32.500 -0.218 0.000 0.866 51 K HN -0.042 nan 8.250 nan 0.000 0.530 52 R N 1.508 121.955 120.500 -0.088 0.000 2.127 52 R HA 0.049 4.389 4.340 -0.000 0.000 0.217 52 R C 2.107 178.306 176.300 -0.168 0.000 1.074 52 R CA 0.733 56.783 56.100 -0.083 0.000 0.991 52 R CB -0.201 30.098 30.300 -0.002 0.000 0.895 52 R HN 0.136 nan 8.270 nan 0.000 0.450 53 R N 1.160 121.544 120.500 -0.192 0.000 2.113 53 R HA -0.189 4.151 4.340 -0.000 0.000 0.244 53 R C 1.658 177.760 176.300 -0.330 0.000 1.142 53 R CA 1.790 57.694 56.100 -0.326 0.000 0.953 53 R CB 0.012 30.177 30.300 -0.225 0.000 0.860 53 R HN -0.065 nan 8.270 nan 0.000 0.438 54 K N 1.045 121.338 120.400 -0.178 0.000 1.972 54 K HA -0.241 4.079 4.320 -0.000 0.000 0.227 54 K C 2.033 178.538 176.600 -0.158 0.000 1.046 54 K CA 2.313 58.526 56.287 -0.124 0.000 1.013 54 K CB -1.062 31.402 32.500 -0.059 0.000 0.741 54 K HN 0.479 nan 8.250 nan 0.000 0.446 55 R N 1.529 121.956 120.500 -0.120 0.000 2.134 55 R HA -0.189 4.151 4.340 -0.000 0.000 0.248 55 R C 1.649 177.855 176.300 -0.157 0.000 1.143 55 R CA 2.047 58.081 56.100 -0.109 0.000 0.957 55 R CB -1.064 29.190 30.300 -0.078 0.000 0.867 55 R HN 0.268 nan 8.270 nan 0.000 0.441 56 D N -0.099 120.164 120.400 -0.228 0.000 2.220 56 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 56 D C 1.677 177.836 176.300 -0.235 0.000 1.001 56 D CA 1.515 55.341 54.000 -0.291 0.000 0.875 56 D CB -0.116 40.411 40.800 -0.456 0.000 0.921 56 D HN 0.415 nan 8.370 nan 0.000 0.454 57 F N -0.385 119.346 119.950 -0.366 0.000 2.602 57 F HA 0.154 4.681 4.527 -0.000 0.000 0.284 57 F C 2.565 177.936 175.800 -0.715 0.000 1.111 57 F CA -0.572 57.044 58.000 -0.640 0.000 1.405 57 F CB 0.307 38.775 39.000 -0.886 0.000 1.121 57 F HN -0.299 nan 8.300 nan 0.000 0.603 58 R N 0.943 121.284 120.500 -0.265 0.000 2.159 58 R HA -0.246 4.094 4.340 -0.000 0.000 0.249 58 R C 2.199 178.467 176.300 -0.053 0.000 1.136 58 R CA 2.076 58.117 56.100 -0.099 0.000 0.951 58 R CB -0.252 30.029 30.300 -0.032 0.000 0.876 58 R HN 0.281 nan 8.270 nan 0.000 0.440 59 R N 0.042 120.491 120.500 -0.085 0.000 2.064 59 R HA -0.092 4.248 4.340 -0.000 0.000 0.228 59 R C 2.362 178.623 176.300 -0.066 0.000 1.144 59 R CA 1.049 57.108 56.100 -0.069 0.000 0.932 59 R CB -0.689 29.571 30.300 -0.067 0.000 0.833 59 R HN 0.198 nan 8.270 nan 0.000 0.429 60 L N 0.450 121.625 121.223 -0.079 0.000 2.064 60 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 60 L C 1.903 178.771 176.870 -0.004 0.000 1.077 60 L CA 1.909 56.711 54.840 -0.064 0.000 0.766 60 L CB -0.775 41.240 42.059 -0.073 0.000 0.890 60 L HN 0.426 nan 8.230 nan 0.000 0.435 61 W N -0.388 120.863 121.300 -0.081 0.000 2.364 61 W HA -0.219 4.441 4.660 -0.000 0.000 0.281 61 W C 2.513 178.932 176.519 -0.167 0.000 1.219 61 W CA 0.331 57.602 57.345 -0.123 0.000 1.220 61 W CB -0.621 28.783 29.460 -0.092 0.000 1.127 61 W HN 0.139 nan 8.180 nan 0.000 0.556 62 I N -0.237 120.336 120.570 0.006 0.000 2.185 62 I HA -0.234 3.936 4.170 -0.000 0.000 0.235 62 I C 2.357 178.367 176.117 -0.178 0.000 1.069 62 I CA 1.125 62.283 61.300 -0.237 0.000 1.354 62 I CB -1.413 36.391 38.000 -0.327 0.000 1.093 62 I HN -0.237 nan 8.210 nan 0.000 0.411 63 V N 1.233 121.076 119.914 -0.117 0.000 2.285 63 V HA -0.392 3.728 4.120 -0.000 0.000 0.260 63 V C 2.551 178.614 176.094 -0.053 0.000 1.089 63 V CA 2.262 64.518 62.300 -0.073 0.000 1.082 63 V CB -1.382 30.412 31.823 -0.048 0.000 0.681 63 V HN 0.398 nan 8.190 nan 0.000 0.452 64 R N -0.202 120.270 120.500 -0.047 0.000 2.089 64 R HA 0.028 4.368 4.340 -0.000 0.000 0.222 64 R C 2.372 178.644 176.300 -0.047 0.000 1.151 64 R CA 1.905 57.977 56.100 -0.047 0.000 0.908 64 R CB -0.577 29.690 30.300 -0.056 0.000 0.813 64 R HN 0.416 nan 8.270 nan 0.000 0.440 65 I N 1.477 122.004 120.570 -0.071 0.000 2.210 65 I HA -0.451 3.719 4.170 -0.000 0.000 0.249 65 I C 2.220 178.387 176.117 0.082 0.000 1.047 65 I CA 1.721 63.008 61.300 -0.021 0.000 1.323 65 I CB -0.628 37.343 38.000 -0.049 0.000 1.017 65 I HN 0.344 nan 8.210 nan 0.000 0.427 66 N N 1.152 119.877 118.700 0.042 0.000 2.006 66 N HA -0.165 4.575 4.740 -0.000 0.000 0.196 66 N C 1.605 177.184 175.510 0.116 0.000 1.057 66 N CA 2.123 55.238 53.050 0.109 0.000 0.853 66 N CB -0.266 38.249 38.487 0.046 0.000 1.051 66 N HN 0.354 nan 8.380 nan 0.000 0.423 67 A N -1.048 121.814 122.820 0.070 0.000 2.252 67 A HA 0.398 4.718 4.320 -0.000 0.000 0.207 67 A C 1.819 179.452 177.584 0.082 0.000 1.194 67 A CA 1.087 53.167 52.037 0.071 0.000 0.809 67 A CB -0.675 18.351 19.000 0.043 0.000 0.814 67 A HN 0.487 nan 8.150 nan 0.000 0.482 68 A N -0.508 122.371 122.820 0.098 0.000 1.881 68 A HA -0.031 4.289 4.320 -0.000 0.000 0.210 68 A C 2.174 179.865 177.584 0.177 0.000 1.239 68 A CA 1.202 53.303 52.037 0.106 0.000 0.629 68 A CB -1.197 17.831 19.000 0.046 0.000 0.906 68 A HN 1.141 nan 8.150 nan 0.000 0.460 69 C N -0.832 118.632 119.300 0.274 0.000 2.539 69 C HA 0.299 4.759 4.460 -0.000 0.000 0.271 69 C C 2.269 177.387 174.990 0.213 0.000 1.412 69 C CA 0.081 59.217 59.018 0.197 0.000 1.729 69 C CB -1.567 26.401 27.740 0.379 0.000 1.739 69 C HN 0.501 nan 8.230 nan 0.000 0.570 70 R N 0.882 121.495 120.500 0.189 0.000 2.189 70 R HA -0.044 4.296 4.340 -0.000 0.000 0.218 70 R C 2.046 178.447 176.300 0.169 0.000 1.074 70 R CA 1.165 57.362 56.100 0.161 0.000 0.991 70 R CB -0.205 30.169 30.300 0.124 0.000 0.883 70 R HN 0.738 nan 8.270 nan 0.000 0.457 71 Q N -0.878 119.043 119.800 0.202 0.000 2.466 71 Q HA -0.031 4.309 4.340 -0.000 0.000 0.210 71 Q C 0.529 176.751 176.000 0.370 0.000 0.961 71 Q CA 0.651 56.594 55.803 0.234 0.000 0.953 71 Q CB 0.285 29.164 28.738 0.235 0.000 1.011 71 Q HN 0.573 nan 8.270 nan 0.000 0.516 72 H N -2.012 117.110 119.070 0.087 0.000 3.233 72 H HA 0.208 4.764 4.556 -0.000 0.000 0.263 72 H C 0.986 176.334 175.328 0.034 0.000 1.168 72 H CA 0.086 56.165 56.048 0.052 0.000 1.159 72 H CB 1.537 31.325 29.762 0.043 0.000 1.593 72 H HN 0.383 nan 8.280 nan 0.000 0.580 73 G N 1.847 110.748 108.800 0.167 0.000 4.244 73 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.222 73 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.222 73 G C -0.005 174.957 174.900 0.103 0.000 1.665 73 G CA -0.142 45.020 45.100 0.102 0.000 1.315 73 G HN 0.178 nan 8.290 nan 0.000 0.637 74 L N 2.612 123.894 121.223 0.097 0.000 2.559 74 L HA 0.536 4.876 4.340 -0.000 0.000 0.274 74 L C 0.391 177.350 176.870 0.149 0.000 1.205 74 L CA -0.329 54.569 54.840 0.097 0.000 0.907 74 L CB -0.792 41.303 42.059 0.060 0.000 1.153 74 L HN 0.699 nan 8.230 nan 0.000 0.490 75 N N 1.730 120.509 118.700 0.132 0.000 2.326 75 N HA -0.009 4.731 4.740 -0.000 0.000 0.239 75 N C 0.775 176.415 175.510 0.216 0.000 1.301 75 N CA 0.024 53.171 53.050 0.162 0.000 0.909 75 N CB -0.077 38.486 38.487 0.127 0.000 1.156 75 N HN 0.710 nan 8.380 nan 0.000 0.462 76 Y N 0.531 120.897 120.300 0.111 0.000 2.128 76 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 76 Y C 2.101 178.082 175.900 0.134 0.000 1.154 76 Y CA 2.265 60.427 58.100 0.103 0.000 1.149 76 Y CB -0.698 37.781 38.460 0.032 0.000 0.976 76 Y HN 0.668 nan 8.280 nan 0.000 0.505 77 S N -1.056 114.694 115.700 0.082 0.000 2.889 77 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 77 S C 0.836 175.432 174.600 -0.006 0.000 0.978 77 S CA 0.784 58.977 58.200 -0.012 0.000 1.010 77 S CB -0.769 62.477 63.200 0.076 0.000 0.799 77 S HN 0.500 nan 8.310 nan 0.000 0.534 78 T N 0.291 114.855 114.554 0.017 0.000 2.709 78 T HA 0.298 4.648 4.350 -0.000 0.000 0.174 78 T C 0.715 175.452 174.700 0.062 0.000 0.774 78 T CA -0.023 62.116 62.100 0.066 0.000 1.309 78 T CB -0.824 68.086 68.868 0.070 0.000 2.586 78 T HN 0.269 nan 8.240 nan 0.000 0.401 79 F N 1.531 121.411 119.950 -0.117 0.000 2.629 79 F HA -0.414 4.113 4.527 -0.000 0.000 0.266 79 F C 2.052 177.740 175.800 -0.188 0.000 1.253 79 F CA 1.985 59.888 58.000 -0.163 0.000 1.589 79 F CB -0.595 38.300 39.000 -0.176 0.000 0.739 79 F HN 0.207 nan 8.300 nan 0.000 0.506 80 I N 0.032 120.659 120.570 0.094 0.000 2.113 80 I HA -0.401 3.769 4.170 -0.000 0.000 0.242 80 I C 2.317 178.450 176.117 0.026 0.000 1.057 80 I CA 2.518 63.808 61.300 -0.017 0.000 1.314 80 I CB -1.707 36.123 38.000 -0.283 0.000 1.022 80 I HN 0.514 nan 8.210 nan 0.000 0.408 81 H N 0.740 119.764 119.070 -0.077 0.000 2.353 81 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 81 H C 1.968 177.272 175.328 -0.040 0.000 1.103 81 H CA 2.072 58.091 56.048 -0.047 0.000 1.293 81 H CB -0.655 29.080 29.762 -0.045 0.000 1.372 81 H HN 0.322 nan 8.280 nan 0.000 0.501 82 G N -1.177 107.508 108.800 -0.192 0.000 2.920 82 G HA2 0.050 4.010 3.960 -0.000 0.000 0.208 82 G HA3 0.050 4.010 3.960 -0.000 0.000 0.208 82 G C 1.277 176.071 174.900 -0.177 0.000 1.159 82 G CA 0.320 45.262 45.100 -0.263 0.000 0.784 82 G HN 0.355 nan 8.290 nan 0.000 0.535 83 L N -0.631 120.534 121.223 -0.097 0.000 2.262 83 L HA 0.386 4.726 4.340 -0.000 0.000 0.197 83 L C 2.546 179.395 176.870 -0.035 0.000 1.073 83 L CA 1.061 55.876 54.840 -0.041 0.000 0.800 83 L CB -0.051 42.046 42.059 0.064 0.000 0.987 83 L HN -0.081 nan 8.230 nan 0.000 0.470 84 K N -0.158 120.229 120.400 -0.022 0.000 2.155 84 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 84 K C 2.058 178.631 176.600 -0.046 0.000 1.052 84 K CA 1.098 57.378 56.287 -0.011 0.000 0.948 84 K CB -0.033 32.478 32.500 0.019 0.000 0.728 84 K HN 0.053 nan 8.250 nan 0.000 0.448 85 K N -0.187 120.150 120.400 -0.105 0.000 2.025 85 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 85 K C 1.509 178.041 176.600 -0.115 0.000 1.049 85 K CA 1.403 57.600 56.287 -0.151 0.000 0.933 85 K CB -0.169 32.130 32.500 -0.336 0.000 0.714 85 K HN 0.114 nan 8.250 nan 0.000 0.438 86 A N 0.130 122.879 122.820 -0.118 0.000 2.255 86 A HA 0.150 4.470 4.320 -0.000 0.000 0.206 86 A C 1.355 178.902 177.584 -0.061 0.000 1.193 86 A CA 0.984 52.966 52.037 -0.092 0.000 0.794 86 A CB -0.794 18.143 19.000 -0.105 0.000 0.794 86 A HN 0.666 nan 8.150 nan 0.000 0.481 87 G N 0.116 108.886 108.800 -0.050 0.000 2.220 87 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.269 87 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.269 87 G C 0.554 175.444 174.900 -0.017 0.000 0.977 87 G CA 0.441 45.524 45.100 -0.029 0.000 0.634 87 G HN 1.461 nan 8.290 nan 0.000 0.539 88 I N 0.174 120.734 120.570 -0.018 0.000 2.382 88 I HA 0.433 4.603 4.170 -0.000 0.000 0.297 88 I C 0.599 176.724 176.117 0.014 0.000 1.172 88 I CA -0.178 61.121 61.300 -0.002 0.000 1.825 88 I CB -0.395 37.604 38.000 -0.002 0.000 1.509 88 I HN 0.371 nan 8.210 nan 0.000 0.842 89 E N 5.063 125.270 120.200 0.012 0.000 1.814 89 E HA 0.466 4.816 4.350 -0.000 0.000 0.264 89 E C -0.564 176.047 176.600 0.018 0.000 1.179 89 E CA -0.502 55.910 56.400 0.020 0.000 0.972 89 E CB 0.588 30.300 29.700 0.019 0.000 1.077 89 E HN 0.510 nan 8.360 nan 0.000 0.417 90 V N 1.505 121.432 119.914 0.022 0.000 3.157 90 V HA 0.106 4.226 4.120 -0.000 0.000 0.312 90 V C 0.527 176.628 176.094 0.012 0.000 1.502 90 V CA -0.207 62.100 62.300 0.012 0.000 0.997 90 V CB 1.383 33.213 31.823 0.012 0.000 1.053 90 V HN 0.727 nan 8.190 nan 0.000 0.482 91 D N 0.517 120.913 120.400 -0.006 0.000 2.975 91 D HA -0.293 4.347 4.640 -0.000 0.000 0.168 91 D C 1.000 177.248 176.300 -0.086 0.000 1.704 91 D CA 2.216 56.200 54.000 -0.027 0.000 1.953 91 D CB -0.503 40.325 40.800 0.047 0.000 1.364 91 D HN 0.928 nan 8.370 nan 0.000 0.409 92 R N -0.545 119.934 120.500 -0.036 0.000 3.460 92 R HA -0.261 4.079 4.340 -0.000 0.000 0.254 92 R C 1.135 177.391 176.300 -0.073 0.000 1.028 92 R CA 1.825 57.907 56.100 -0.030 0.000 0.688 92 R CB -2.012 28.262 30.300 -0.043 0.000 1.062 92 R HN 0.534 nan 8.270 nan 0.000 0.463 93 K N -2.322 118.046 120.400 -0.053 0.000 10.062 93 K HA -0.387 3.933 4.320 -0.000 0.000 0.515 93 K C 1.310 177.652 176.600 -0.430 0.000 0.373 93 K CA 1.886 58.134 56.287 -0.065 0.000 1.953 93 K CB -1.907 30.678 32.500 0.141 0.000 0.729 93 K HN 0.345 nan 8.250 nan 0.000 1.124 94 N N 1.136 119.290 118.700 -0.910 0.000 2.100 94 N HA -0.219 4.521 4.740 -0.000 0.000 0.199 94 N C 0.983 175.897 175.510 -0.993 0.000 1.017 94 N CA 2.550 54.493 53.050 -1.845 0.000 0.890 94 N CB -0.384 37.248 38.487 -1.425 0.000 1.080 94 N HN 0.464 nan 8.380 nan 0.000 0.525 95 L N 0.628 121.533 121.223 -0.529 0.000 2.873 95 L HA 0.112 4.452 4.340 -0.000 0.000 0.252 95 L C 0.980 177.722 176.870 -0.213 0.000 1.266 95 L CA -0.007 54.649 54.840 -0.307 0.000 1.111 95 L CB -0.369 41.580 42.059 -0.183 0.000 1.440 95 L HN 0.221 nan 8.230 nan 0.000 0.427 96 A N -0.552 122.099 122.820 -0.283 0.000 2.610 96 A HA 0.051 4.371 4.320 -0.000 0.000 0.286 96 A C 1.343 178.741 177.584 -0.310 0.000 1.306 96 A CA -0.187 51.724 52.037 -0.210 0.000 0.942 96 A CB -0.241 18.661 19.000 -0.163 0.000 1.112 96 A HN 0.499 nan 8.150 nan 0.000 0.527 97 D N -0.698 119.538 120.400 -0.273 0.000 2.339 97 D HA -0.011 4.629 4.640 -0.000 0.000 0.217 97 D C 1.351 177.531 176.300 -0.199 0.000 1.050 97 D CA -0.060 53.806 54.000 -0.222 0.000 0.856 97 D CB -0.051 40.635 40.800 -0.191 0.000 0.922 97 D HN 0.441 nan 8.370 nan 0.000 0.518 98 L N 0.613 121.719 121.223 -0.196 0.000 2.072 98 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 98 L C 2.709 179.442 176.870 -0.228 0.000 1.079 98 L CA 1.216 55.985 54.840 -0.118 0.000 0.752 98 L CB -0.241 41.818 42.059 -0.000 0.000 0.906 98 L HN 0.052 nan 8.230 nan 0.000 0.436 99 A N -0.421 122.050 122.820 -0.581 0.000 1.883 99 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 99 A C 2.189 179.494 177.584 -0.466 0.000 1.186 99 A CA 1.927 53.314 52.037 -1.084 0.000 0.624 99 A CB -0.958 16.903 19.000 -1.899 0.000 0.822 99 A HN 0.213 nan 8.150 nan 0.000 0.444 100 V N 0.131 119.836 119.914 -0.348 0.000 2.239 100 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 100 V C 1.434 177.451 176.094 -0.129 0.000 1.037 100 V CA 2.071 64.253 62.300 -0.197 0.000 1.012 100 V CB -0.724 31.007 31.823 -0.154 0.000 0.650 100 V HN 0.597 nan 8.190 nan 0.000 0.467 101 R N 0.564 121.002 120.500 -0.102 0.000 2.459 101 R HA 0.353 4.693 4.340 -0.000 0.000 0.281 101 R C -0.058 176.215 176.300 -0.045 0.000 1.050 101 R CA -0.039 56.025 56.100 -0.060 0.000 1.055 101 R CB 0.434 30.705 30.300 -0.048 0.000 1.045 101 R HN 0.760 nan 8.270 nan 0.000 0.495 102 E N 0.794 120.984 120.200 -0.017 0.000 2.966 102 E HA -0.162 4.188 4.350 -0.000 0.000 0.153 102 E C -2.073 174.546 176.600 0.033 0.000 1.949 102 E CA -0.112 56.294 56.400 0.010 0.000 0.672 102 E CB -0.642 29.065 29.700 0.012 0.000 1.072 102 E HN 0.448 nan 8.360 nan 0.000 0.344 103 P HA -0.264 nan 4.420 nan 0.000 0.216 103 P C 1.300 178.719 177.300 0.198 0.000 1.153 103 P CA 1.808 64.985 63.100 0.127 0.000 0.844 103 P CB 0.156 31.928 31.700 0.121 0.000 0.787 104 Q N 0.932 120.815 119.800 0.137 0.000 2.103 104 Q HA -0.198 4.142 4.340 -0.000 0.000 0.213 104 Q C 2.186 178.268 176.000 0.136 0.000 1.008 104 Q CA 2.423 58.300 55.803 0.124 0.000 0.879 104 Q CB -2.533 26.250 28.738 0.075 0.000 0.946 104 Q HN 0.122 nan 8.270 nan 0.000 0.413 105 V N -0.051 119.939 119.914 0.126 0.000 2.278 105 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 105 V C 2.107 178.314 176.094 0.188 0.000 1.062 105 V CA 2.149 64.524 62.300 0.125 0.000 1.038 105 V CB -0.983 30.909 31.823 0.115 0.000 0.646 105 V HN 0.295 nan 8.190 nan 0.000 0.447 106 F N 1.523 121.508 119.950 0.057 0.000 2.171 106 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 106 F C 2.381 178.242 175.800 0.101 0.000 1.090 106 F CA 0.916 58.964 58.000 0.079 0.000 1.293 106 F CB -0.743 38.285 39.000 0.046 0.000 1.013 106 F HN 0.091 nan 8.300 nan 0.000 0.486 107 A N -0.344 122.614 122.820 0.231 0.000 1.972 107 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 107 A C 2.184 179.794 177.584 0.042 0.000 1.169 107 A CA 1.813 53.991 52.037 0.234 0.000 0.635 107 A CB -0.694 18.429 19.000 0.205 0.000 0.810 107 A HN 0.509 nan 8.150 nan 0.000 0.446 108 E N -0.193 120.017 120.200 0.018 0.000 2.072 108 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 108 E C 1.949 178.483 176.600 -0.109 0.000 0.982 108 E CA 1.001 57.382 56.400 -0.033 0.000 0.803 108 E CB -0.271 29.427 29.700 -0.004 0.000 0.755 108 E HN 0.647 nan 8.360 nan 0.000 0.453 109 L N 0.751 121.888 121.223 -0.144 0.000 2.083 109 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 109 L C 2.501 179.047 176.870 -0.540 0.000 1.083 109 L CA 0.631 55.313 54.840 -0.262 0.000 0.752 109 L CB -0.469 41.501 42.059 -0.148 0.000 0.899 109 L HN 0.033 nan 8.230 nan 0.000 0.433 110 V N -0.541 119.027 119.914 -0.576 0.000 2.407 110 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 110 V C 2.520 178.392 176.094 -0.371 0.000 1.055 110 V CA 1.456 63.391 62.300 -0.608 0.000 1.049 110 V CB -0.440 31.254 31.823 -0.215 0.000 0.662 110 V HN 0.393 nan 8.190 nan 0.000 0.455 111 E N 0.564 120.625 120.200 -0.233 0.000 2.002 111 E HA -0.214 4.136 4.350 -0.000 0.000 0.205 111 E C 2.371 178.864 176.600 -0.179 0.000 1.020 111 E CA 1.225 57.526 56.400 -0.165 0.000 0.856 111 E CB -0.599 29.033 29.700 -0.113 0.000 0.788 111 E HN 0.385 nan 8.360 nan 0.000 0.477 112 R N 0.604 121.001 120.500 -0.172 0.000 2.196 112 R HA -0.227 4.113 4.340 -0.000 0.000 0.259 112 R C 2.168 178.354 176.300 -0.189 0.000 1.154 112 R CA 1.510 57.517 56.100 -0.155 0.000 0.976 112 R CB -1.433 28.780 30.300 -0.145 0.000 0.888 112 R HN 0.288 nan 8.270 nan 0.000 0.453 113 A N 2.439 125.093 122.820 -0.277 0.000 1.834 113 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 113 A C 1.780 179.243 177.584 -0.202 0.000 1.203 113 A CA 2.022 53.881 52.037 -0.297 0.000 0.621 113 A CB -0.508 18.188 19.000 -0.507 0.000 0.841 113 A HN 0.500 nan 8.150 nan 0.000 0.446 114 K N -0.091 120.199 120.400 -0.184 0.000 2.591 114 K HA 0.412 4.732 4.320 -0.000 0.000 0.197 114 K C 1.066 177.606 176.600 -0.100 0.000 1.026 114 K CA 0.682 56.898 56.287 -0.118 0.000 1.127 114 K CB -0.118 32.324 32.500 -0.097 0.000 0.871 114 K HN 0.325 nan 8.250 nan 0.000 0.507 115 A N 1.002 123.753 122.820 -0.114 0.000 2.035 115 A HA 0.315 4.635 4.320 -0.000 0.000 0.208 115 A C 2.073 179.603 177.584 -0.089 0.000 1.206 115 A CA 0.409 52.390 52.037 -0.093 0.000 0.773 115 A CB 0.056 18.997 19.000 -0.097 0.000 0.878 115 A HN 0.371 nan 8.150 nan 0.000 0.469 116 A N -0.644 122.110 122.820 -0.111 0.000 2.259 116 A HA 0.276 4.596 4.320 -0.000 0.000 0.208 116 A C 0.308 177.831 177.584 -0.103 0.000 1.201 116 A CA 0.258 52.225 52.037 -0.117 0.000 0.824 116 A CB 0.023 18.926 19.000 -0.162 0.000 0.838 116 A HN 0.274 nan 8.150 nan 0.000 0.485 117 Q N 0.289 120.042 119.800 -0.078 0.000 2.932 117 Q HA 0.367 4.707 4.340 -0.000 0.000 0.248 117 Q C 0.573 176.551 176.000 -0.036 0.000 0.982 117 Q CA -0.066 55.709 55.803 -0.047 0.000 0.730 117 Q CB 0.119 28.836 28.738 -0.035 0.000 1.249 117 Q HN 0.453 nan 8.270 nan 0.000 0.476 118 G N 0.000 108.781 108.800 -0.031 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925