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 1hlq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPLVAETDA NAKSLGYVAD TTKADKTKYP KHTKDQSCST CALYQGKTAP DATA SEQUENCE QGACPLFAGK EVVAKGWCSA WAKKA 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.589 177.584 0.008 0.000 0.000 1 A CA 0.000 52.042 52.037 0.009 0.000 0.000 1 A CB 0.000 19.008 19.000 0.013 0.000 0.000 2 A N 2.271 125.096 122.820 0.010 0.000 2.313 2 A HA 1.006 5.323 4.320 -0.005 0.000 0.323 2 A C -2.813 174.777 177.584 0.009 0.000 1.133 2 A CA -1.932 50.110 52.037 0.008 0.000 0.847 2 A CB 0.300 19.304 19.000 0.008 0.000 1.308 2 A HN 0.575 nan 8.150 nan 0.000 0.475 3 P HA 0.214 nan 4.420 nan 0.000 0.266 3 P C -0.761 176.538 177.300 -0.003 0.000 1.195 3 P CA 0.246 63.349 63.100 0.005 0.000 0.768 3 P CB 0.211 31.913 31.700 0.005 0.000 0.838 4 L N 2.457 123.679 121.223 -0.001 0.000 2.417 4 L HA 0.128 4.465 4.340 -0.005 0.000 0.268 4 L C 0.385 177.224 176.870 -0.052 0.000 1.158 4 L CA -0.778 54.052 54.840 -0.016 0.000 0.819 4 L CB 0.413 42.481 42.059 0.014 0.000 1.112 4 L HN 0.135 nan 8.230 nan 0.000 0.458 5 V N 2.623 122.446 119.914 -0.152 0.000 2.720 5 V HA 0.015 4.132 4.120 -0.005 0.000 0.307 5 V C 0.771 176.804 176.094 -0.101 0.000 1.071 5 V CA -0.025 62.120 62.300 -0.258 0.000 1.199 5 V CB 0.750 32.083 31.823 -0.817 0.000 0.900 5 V HN 0.871 nan 8.190 nan 0.000 0.494 6 A N 3.807 126.603 122.820 -0.040 0.000 2.310 6 A HA 0.434 4.751 4.320 -0.005 0.000 0.299 6 A C 0.931 178.564 177.584 0.082 0.000 1.147 6 A CA -0.528 51.530 52.037 0.036 0.000 0.818 6 A CB 0.340 19.359 19.000 0.032 0.000 1.096 6 A HN 0.935 nan 8.150 nan 0.000 0.495 7 E N 0.761 121.041 120.200 0.134 0.000 2.265 7 E HA -0.149 4.198 4.350 -0.005 0.000 0.196 7 E C 1.389 178.064 176.600 0.125 0.000 0.996 7 E CA 1.618 58.120 56.400 0.170 0.000 0.832 7 E CB -0.101 29.669 29.700 0.117 0.000 0.756 7 E HN 0.900 nan 8.360 nan 0.000 0.491 8 T N -1.142 113.464 114.554 0.088 0.000 3.100 8 T HA -0.002 4.345 4.350 -0.005 0.000 0.253 8 T C 0.437 175.182 174.700 0.074 0.000 1.118 8 T CA -0.276 61.869 62.100 0.074 0.000 1.058 8 T CB 0.035 68.935 68.868 0.053 0.000 0.953 8 T HN -0.166 nan 8.240 nan 0.000 0.515 9 D N 1.706 122.153 120.400 0.078 0.000 2.443 9 D HA 0.395 5.032 4.640 -0.005 0.000 0.239 9 D C 1.415 177.775 176.300 0.100 0.000 1.136 9 D CA 0.278 54.325 54.000 0.078 0.000 0.879 9 D CB 1.150 41.996 40.800 0.077 0.000 1.195 9 D HN 0.253 nan 8.370 nan 0.000 0.443 10 A N 3.708 126.577 122.820 0.081 0.000 1.908 10 A HA -0.265 4.052 4.320 -0.005 0.000 0.218 10 A C 1.744 179.384 177.584 0.093 0.000 1.181 10 A CA 1.802 53.884 52.037 0.075 0.000 0.627 10 A CB -0.536 18.494 19.000 0.049 0.000 0.818 10 A HN 0.700 nan 8.150 nan 0.000 0.445 11 N N 0.855 119.616 118.700 0.102 0.000 2.244 11 N HA 0.013 4.750 4.740 -0.005 0.000 0.183 11 N C 1.549 177.202 175.510 0.239 0.000 1.016 11 N CA 1.884 54.986 53.050 0.088 0.000 0.866 11 N CB -0.861 37.613 38.487 -0.021 0.000 0.980 11 N HN 0.384 nan 8.380 nan 0.000 0.430 12 A N 1.187 124.226 122.820 0.364 0.000 1.873 12 A HA -0.085 4.232 4.320 -0.005 0.000 0.215 12 A C 2.175 179.932 177.584 0.290 0.000 1.186 12 A CA 1.416 53.687 52.037 0.390 0.000 0.616 12 A CB -0.522 18.596 19.000 0.197 0.000 0.823 12 A HN 0.323 nan 8.150 nan 0.000 0.442 13 K N -0.343 120.179 120.400 0.204 0.000 2.103 13 K HA -0.118 4.199 4.320 -0.005 0.000 0.207 13 K C 2.351 179.055 176.600 0.173 0.000 1.048 13 K CA 1.352 57.744 56.287 0.174 0.000 0.930 13 K CB -0.242 32.334 32.500 0.126 0.000 0.716 13 K HN 0.431 nan 8.250 nan 0.000 0.444 14 S N 0.800 116.586 115.700 0.144 0.000 2.399 14 S HA -0.045 4.422 4.470 -0.005 0.000 0.231 14 S C 1.508 176.191 174.600 0.139 0.000 1.022 14 S CA 0.914 59.184 58.200 0.118 0.000 0.983 14 S CB 0.048 63.288 63.200 0.067 0.000 0.803 14 S HN 0.212 nan 8.310 nan 0.000 0.480 15 L N 0.412 121.729 121.223 0.156 0.000 2.728 15 L HA 0.339 4.676 4.340 -0.005 0.000 0.238 15 L C 1.374 178.297 176.870 0.089 0.000 1.143 15 L CA 0.241 55.145 54.840 0.108 0.000 0.937 15 L CB -0.024 42.100 42.059 0.108 0.000 1.225 15 L HN 0.435 nan 8.230 nan 0.000 0.507 16 G N 0.231 109.168 108.800 0.229 0.000 2.283 16 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.280 16 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.280 16 G C 0.113 175.153 174.900 0.233 0.000 1.029 16 G CA 0.145 45.419 45.100 0.289 0.000 0.840 16 G HN 0.417 nan 8.290 nan 0.000 0.505 17 Y N 0.359 120.725 120.300 0.110 0.000 2.610 17 Y HA 0.389 4.936 4.550 -0.005 0.000 0.332 17 Y C 0.677 176.625 175.900 0.081 0.000 1.201 17 Y CA 0.212 58.351 58.100 0.064 0.000 1.465 17 Y CB 0.814 39.255 38.460 -0.033 0.000 1.283 17 Y HN 0.741 nan 8.280 nan 0.000 0.563 18 V N 3.003 122.485 119.914 -0.721 0.000 2.876 18 V HA 0.770 4.887 4.120 -0.005 0.000 0.312 18 V C 0.335 175.850 176.094 -0.965 0.000 1.085 18 V CA -0.433 61.511 62.300 -0.593 0.000 0.945 18 V CB 1.142 32.838 31.823 -0.212 0.000 1.017 18 V HN 0.946 nan 8.190 nan 0.000 0.428 19 A N 1.426 123.929 122.820 -0.528 0.000 2.167 19 A HA 0.177 4.494 4.320 -0.005 0.000 0.214 19 A C 0.718 178.206 177.584 -0.160 0.000 1.151 19 A CA 1.421 53.292 52.037 -0.277 0.000 0.735 19 A CB -0.438 18.532 19.000 -0.050 0.000 0.802 19 A HN 1.004 nan 8.150 nan 0.000 0.467 20 D N -2.213 118.093 120.400 -0.157 0.000 2.575 20 D HA 0.205 4.842 4.640 -0.005 0.000 0.250 20 D C 0.693 176.938 176.300 -0.092 0.000 1.279 20 D CA 0.061 54.005 54.000 -0.092 0.000 0.925 20 D CB 1.377 42.134 40.800 -0.072 0.000 1.261 20 D HN -0.083 nan 8.370 nan 0.000 0.567 21 T N 1.523 116.050 114.554 -0.044 0.000 2.869 21 T HA -0.162 4.185 4.350 -0.005 0.000 0.270 21 T C 1.601 176.248 174.700 -0.088 0.000 1.082 21 T CA 2.393 64.480 62.100 -0.020 0.000 1.123 21 T CB -0.117 68.777 68.868 0.043 0.000 0.856 21 T HN 0.555 nan 8.240 nan 0.000 0.499 22 T N -1.696 112.811 114.554 -0.079 0.000 3.215 22 T HA 0.188 4.535 4.350 -0.005 0.000 0.254 22 T C 1.269 175.895 174.700 -0.124 0.000 1.149 22 T CA 0.340 62.389 62.100 -0.085 0.000 1.042 22 T CB -0.170 68.661 68.868 -0.062 0.000 0.966 22 T HN 0.398 nan 8.240 nan 0.000 0.534 23 K N 0.458 120.763 120.400 -0.158 0.000 2.447 23 K HA 0.520 4.837 4.320 -0.005 0.000 0.205 23 K C 0.684 177.160 176.600 -0.205 0.000 1.059 23 K CA -0.306 55.890 56.287 -0.150 0.000 1.065 23 K CB 0.937 33.375 32.500 -0.103 0.000 0.885 23 K HN 0.397 nan 8.250 nan 0.000 0.545 24 A N 1.796 124.391 122.820 -0.375 0.000 2.466 24 A HA -0.025 4.292 4.320 -0.005 0.000 0.238 24 A C -0.034 177.330 177.584 -0.367 0.000 1.074 24 A CA 0.094 51.827 52.037 -0.506 0.000 0.774 24 A CB 0.140 18.328 19.000 -1.353 0.000 1.015 24 A HN 0.175 nan 8.150 nan 0.000 0.498 25 D N 0.947 121.270 120.400 -0.127 0.000 2.435 25 D HA 0.129 4.766 4.640 -0.005 0.000 0.230 25 D C 0.893 177.144 176.300 -0.082 0.000 1.215 25 D CA 0.176 54.148 54.000 -0.046 0.000 0.947 25 D CB 0.207 41.046 40.800 0.066 0.000 1.048 25 D HN 0.500 nan 8.370 nan 0.000 0.512 26 K N 1.153 121.447 120.400 -0.177 0.000 2.362 26 K HA -0.054 4.263 4.320 -0.005 0.000 0.200 26 K C 1.556 178.114 176.600 -0.070 0.000 1.046 26 K CA 0.780 56.988 56.287 -0.132 0.000 0.952 26 K CB 0.346 32.773 32.500 -0.122 0.000 0.753 26 K HN 0.324 nan 8.250 nan 0.000 0.466 27 T N 1.069 115.573 114.554 -0.084 0.000 2.812 27 T HA -0.104 4.243 4.350 -0.005 0.000 0.264 27 T C 1.791 176.420 174.700 -0.119 0.000 1.042 27 T CA 1.076 63.128 62.100 -0.080 0.000 1.140 27 T CB 0.056 68.881 68.868 -0.073 0.000 0.870 27 T HN 0.231 nan 8.240 nan 0.000 0.445 28 K N 0.082 120.356 120.400 -0.211 0.000 2.155 28 K HA -0.028 4.289 4.320 -0.005 0.000 0.203 28 K C -0.361 175.937 176.600 -0.502 0.000 1.052 28 K CA 0.905 56.939 56.287 -0.421 0.000 0.948 28 K CB 0.134 32.226 32.500 -0.680 0.000 0.728 28 K HN 0.350 nan 8.250 nan 0.000 0.448 29 Y N 0.660 120.985 120.300 0.041 0.000 2.837 29 Y HA 0.276 4.823 4.550 -0.005 0.000 0.356 29 Y C -2.039 173.886 175.900 0.042 0.000 1.035 29 Y CA -2.621 55.538 58.100 0.099 0.000 1.165 29 Y CB 1.313 39.905 38.460 0.220 0.000 1.147 29 Y HN 0.098 nan 8.280 nan 0.000 0.628 30 P HA -0.114 nan 4.420 nan 0.000 0.230 30 P C 0.516 177.868 177.300 0.086 0.000 1.158 30 P CA 1.170 64.312 63.100 0.071 0.000 0.769 30 P CB 0.455 32.178 31.700 0.037 0.000 0.807 31 K N -1.174 119.310 120.400 0.141 0.000 2.404 31 K HA 0.007 4.324 4.320 -0.005 0.000 0.194 31 K C 0.850 177.502 176.600 0.086 0.000 1.023 31 K CA -0.262 56.094 56.287 0.115 0.000 1.094 31 K CB -0.420 32.172 32.500 0.153 0.000 0.841 31 K HN 0.331 nan 8.250 nan 0.000 0.523 32 H N 1.303 120.355 119.070 -0.031 0.000 2.871 32 H HA 0.035 4.588 4.556 -0.005 0.000 0.355 32 H C -0.093 175.062 175.328 -0.288 0.000 1.092 32 H CA 0.496 56.387 56.048 -0.263 0.000 1.420 32 H CB 0.682 30.051 29.762 -0.654 0.000 1.400 32 H HN 0.026 nan 8.280 nan 0.000 0.604 33 T N 0.792 114.663 114.554 -1.139 0.000 2.883 33 T HA 0.217 4.563 4.350 -0.005 0.000 0.296 33 T C 0.537 174.557 174.700 -1.133 0.000 1.117 33 T CA -0.716 60.861 62.100 -0.872 0.000 1.006 33 T CB 1.454 70.060 68.868 -0.437 0.000 1.191 33 T HN 0.807 nan 8.240 nan 0.000 0.508 34 K N 0.123 120.184 120.400 -0.565 0.000 2.555 34 K HA 0.014 4.331 4.320 -0.005 0.000 0.193 34 K C 0.377 176.794 176.600 -0.305 0.000 1.032 34 K CA 0.535 56.606 56.287 -0.359 0.000 1.004 34 K CB -0.105 32.301 32.500 -0.157 0.000 0.804 34 K HN 0.453 nan 8.250 nan 0.000 0.496 35 D N 1.836 122.032 120.400 -0.340 0.000 2.317 35 D HA -0.046 4.591 4.640 -0.005 0.000 0.211 35 D C 0.023 176.120 176.300 -0.340 0.000 0.966 35 D CA 0.766 54.616 54.000 -0.250 0.000 0.876 35 D CB 0.232 40.920 40.800 -0.188 0.000 0.927 35 D HN 0.428 nan 8.370 nan 0.000 0.519 36 Q N 0.608 120.023 119.800 -0.642 0.000 2.296 36 Q HA 0.337 4.674 4.340 -0.005 0.000 0.257 36 Q C -0.106 175.688 176.000 -0.344 0.000 0.942 36 Q CA -0.228 54.952 55.803 -1.037 0.000 0.939 36 Q CB 1.549 29.375 28.738 -1.521 0.000 1.198 36 Q HN -0.003 nan 8.270 nan 0.000 0.429 37 S N -0.327 115.367 115.700 -0.010 0.000 2.656 37 S HA 0.280 4.747 4.470 -0.005 0.000 0.273 37 S C 0.462 175.248 174.600 0.309 0.000 1.168 37 S CA -0.875 57.431 58.200 0.176 0.000 0.817 37 S CB 0.599 63.831 63.200 0.054 0.000 1.146 37 S HN 0.708 nan 8.310 nan 0.000 0.475 38 C N 1.847 121.212 119.300 0.109 0.000 2.413 38 C HA -0.063 4.394 4.460 -0.005 0.000 0.277 38 C C 3.213 178.035 174.990 -0.280 0.000 1.265 38 C CA 1.475 60.444 59.018 -0.083 0.000 1.752 38 C CB -1.824 25.735 27.740 -0.300 0.000 1.998 38 C HN 1.026 nan 8.230 nan 0.000 0.489 39 S N 1.056 116.593 115.700 -0.272 0.000 2.419 39 S HA -0.163 4.304 4.470 -0.005 0.000 0.233 39 S C 1.433 176.094 174.600 0.102 0.000 1.016 39 S CA 1.921 60.044 58.200 -0.129 0.000 0.974 39 S CB -0.936 62.234 63.200 -0.050 0.000 0.786 39 S HN 0.785 nan 8.310 nan 0.000 0.492 40 T N -2.181 112.501 114.554 0.213 0.000 3.134 40 T HA 0.348 4.695 4.350 -0.005 0.000 0.260 40 T C 0.377 175.252 174.700 0.292 0.000 1.027 40 T CA -0.334 61.949 62.100 0.305 0.000 0.913 40 T CB -0.849 68.257 68.868 0.396 0.000 1.046 40 T HN 0.433 nan 8.240 nan 0.000 0.553 41 C N 1.697 121.092 119.300 0.159 0.000 2.401 41 C HA 0.805 5.262 4.460 -0.005 0.000 0.365 41 C C 2.127 177.037 174.990 -0.132 0.000 1.250 41 C CA -0.159 58.724 59.018 -0.226 0.000 2.131 41 C CB -0.060 27.613 27.740 -0.110 0.000 2.445 41 C HN 0.666 nan 8.230 nan 0.000 0.550 42 A N 4.252 126.916 122.820 -0.260 0.000 2.067 42 A HA 0.009 4.326 4.320 -0.005 0.000 0.219 42 A C 1.750 179.292 177.584 -0.070 0.000 1.158 42 A CA 1.324 53.277 52.037 -0.140 0.000 0.661 42 A CB -0.332 18.561 19.000 -0.179 0.000 0.801 42 A HN 0.923 nan 8.150 nan 0.000 0.452 43 L N -2.455 118.733 121.223 -0.059 0.000 2.375 43 L HA 0.095 4.432 4.340 -0.005 0.000 0.215 43 L C 1.069 177.986 176.870 0.078 0.000 1.108 43 L CA -0.212 54.624 54.840 -0.007 0.000 0.830 43 L CB -0.381 41.665 42.059 -0.022 0.000 0.959 43 L HN 0.509 nan 8.230 nan 0.000 0.457 44 Y N 1.804 122.095 120.300 -0.016 0.000 2.610 44 Y HA -0.120 4.427 4.550 -0.005 0.000 0.332 44 Y C 1.192 177.099 175.900 0.012 0.000 1.201 44 Y CA 0.414 58.527 58.100 0.022 0.000 1.465 44 Y CB 0.529 39.019 38.460 0.049 0.000 1.283 44 Y HN 0.116 nan 8.280 nan 0.000 0.563 45 Q N 3.427 122.948 119.800 -0.466 0.000 2.247 45 Q HA 0.150 4.487 4.340 -0.005 0.000 0.211 45 Q C 1.597 177.253 176.000 -0.573 0.000 0.861 45 Q CA 0.350 55.918 55.803 -0.392 0.000 0.949 45 Q CB 0.942 29.554 28.738 -0.210 0.000 1.115 45 Q HN 1.041 nan 8.270 nan 0.000 0.507 46 G N 1.057 109.108 108.800 -1.248 0.000 2.920 46 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.208 46 G HA3 -0.023 3.934 3.960 -0.005 0.000 0.208 46 G C 0.262 175.000 174.900 -0.270 0.000 1.159 46 G CA 0.061 44.705 45.100 -0.761 0.000 0.784 46 G HN 0.167 nan 8.290 nan 0.000 0.535 47 K N -1.258 119.033 120.400 -0.181 0.000 1.699 47 K HA -0.320 3.997 4.320 -0.005 0.000 0.127 47 K C 1.950 178.653 176.600 0.172 0.000 1.157 47 K CA 2.334 58.645 56.287 0.040 0.000 0.341 47 K CB -1.614 30.886 32.500 -0.001 0.000 0.645 47 K HN 0.395 nan 8.250 nan 0.000 0.848 48 T N -0.679 113.943 114.554 0.113 0.000 3.129 48 T HA 0.427 4.774 4.350 -0.005 0.000 0.251 48 T C 0.581 175.356 174.700 0.125 0.000 1.117 48 T CA 0.324 62.495 62.100 0.118 0.000 1.034 48 T CB 0.067 68.978 68.868 0.072 0.000 0.968 48 T HN 0.607 nan 8.240 nan 0.000 0.526 49 A N 3.079 125.980 122.820 0.136 0.000 2.425 49 A HA 0.498 4.815 4.320 -0.005 0.000 0.242 49 A C -0.664 177.027 177.584 0.180 0.000 1.077 49 A CA -1.349 50.764 52.037 0.127 0.000 0.781 49 A CB 0.310 19.366 19.000 0.094 0.000 1.020 49 A HN 0.286 nan 8.150 nan 0.000 0.494 50 P HA 0.000 nan 4.420 nan 0.000 0.237 50 P C -0.175 177.205 177.300 0.133 0.000 1.178 50 P CA 0.895 64.058 63.100 0.105 0.000 0.766 50 P CB 0.233 31.972 31.700 0.065 0.000 0.876 51 Q N -0.436 119.477 119.800 0.188 0.000 2.472 51 Q HA 0.638 4.975 4.340 -0.005 0.000 0.281 51 Q C -1.153 174.988 176.000 0.236 0.000 0.997 51 Q CA -0.817 55.115 55.803 0.215 0.000 0.828 51 Q CB 1.698 30.509 28.738 0.122 0.000 1.443 51 Q HN 0.037 nan 8.270 nan 0.000 0.390 52 G N -0.154 108.803 108.800 0.263 0.000 2.441 52 G HA2 0.669 4.626 3.960 -0.005 0.000 0.294 52 G HA3 0.669 4.626 3.960 -0.005 0.000 0.294 52 G C -1.619 173.316 174.900 0.059 0.000 1.393 52 G CA -0.207 44.922 45.100 0.048 0.000 0.796 52 G HN 0.901 nan 8.290 nan 0.000 0.494 53 A N -1.327 121.451 122.820 -0.070 0.000 2.351 53 A HA 0.663 4.980 4.320 -0.005 0.000 0.257 53 A C 0.201 177.808 177.584 0.038 0.000 1.087 53 A CA 0.254 52.288 52.037 -0.006 0.000 0.798 53 A CB 0.641 19.620 19.000 -0.035 0.000 1.033 53 A HN 2.073 nan 8.150 nan 0.000 0.488 54 C N 3.256 122.625 119.300 0.114 0.000 2.609 54 C HA 0.709 5.166 4.460 -0.005 0.000 0.313 54 C C -1.577 173.468 174.990 0.091 0.000 1.175 54 C CA -1.494 57.619 59.018 0.158 0.000 1.434 54 C CB 1.445 29.368 27.740 0.305 0.000 2.005 54 C HN 0.738 nan 8.230 nan 0.000 0.471 55 P HA -0.075 nan 4.420 nan 0.000 0.222 55 P C 1.158 178.404 177.300 -0.091 0.000 1.147 55 P CA 1.347 64.429 63.100 -0.030 0.000 0.790 55 P CB 0.118 31.793 31.700 -0.042 0.000 0.780 56 L N -2.510 118.618 121.223 -0.157 0.000 2.492 56 L HA 0.107 4.444 4.340 -0.005 0.000 0.223 56 L C 0.685 177.114 176.870 -0.736 0.000 1.132 56 L CA 0.466 55.042 54.840 -0.441 0.000 0.850 56 L CB -0.432 41.282 42.059 -0.574 0.000 0.966 56 L HN -0.164 nan 8.230 nan 0.000 0.454 57 F N 0.618 120.524 119.950 -0.073 0.000 2.564 57 F HA 0.466 4.991 4.527 -0.004 0.000 0.361 57 F C 0.641 176.401 175.800 -0.067 0.000 1.161 57 F CA -0.843 57.102 58.000 -0.091 0.000 1.198 57 F CB 0.553 39.464 39.000 -0.150 0.000 1.424 57 F HN -0.183 nan 8.300 nan 0.000 0.517 58 A N 1.102 123.943 122.820 0.035 0.000 2.511 58 A HA 0.460 4.777 4.320 -0.005 0.000 0.242 58 A C 1.405 179.010 177.584 0.037 0.000 1.069 58 A CA 0.726 52.775 52.037 0.020 0.000 0.763 58 A CB -0.227 18.766 19.000 -0.012 0.000 1.001 58 A HN 1.462 nan 8.150 nan 0.000 0.498 59 G N 1.275 110.089 108.800 0.024 0.000 2.184 59 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.264 59 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.264 59 G C 0.286 175.199 174.900 0.020 0.000 0.975 59 G CA 1.094 46.205 45.100 0.018 0.000 0.642 59 G HN 0.888 nan 8.290 nan 0.000 0.536 60 K N -0.629 119.789 120.400 0.031 0.000 2.263 60 K HA 0.698 5.015 4.320 -0.005 0.000 0.249 60 K C -0.578 176.031 176.600 0.016 0.000 1.076 60 K CA -0.902 55.394 56.287 0.016 0.000 0.884 60 K CB 1.715 34.216 32.500 0.002 0.000 1.394 60 K HN 0.196 nan 8.250 nan 0.000 0.476 61 E N 0.907 121.104 120.200 -0.006 0.000 2.343 61 E HA 0.355 4.702 4.350 -0.005 0.000 0.270 61 E C -1.126 175.458 176.600 -0.027 0.000 0.895 61 E CA -0.966 55.444 56.400 0.016 0.000 0.767 61 E CB 2.561 32.285 29.700 0.040 0.000 1.248 61 E HN 0.363 nan 8.360 nan 0.000 0.440 62 V N -1.121 118.816 119.914 0.039 0.000 2.975 62 V HA 0.567 4.684 4.120 -0.005 0.000 0.318 62 V C -0.091 176.099 176.094 0.161 0.000 1.077 62 V CA -0.845 61.478 62.300 0.039 0.000 1.000 62 V CB 1.531 33.380 31.823 0.044 0.000 1.066 62 V HN 0.373 nan 8.190 nan 0.000 0.452 63 V N 2.637 122.657 119.914 0.177 0.000 2.498 63 V HA 0.464 4.581 4.120 -0.005 0.000 0.279 63 V C 1.591 177.690 176.094 0.009 0.000 1.048 63 V CA 0.517 62.877 62.300 0.100 0.000 0.967 63 V CB 0.739 32.608 31.823 0.077 0.000 0.988 63 V HN 1.252 nan 8.190 nan 0.000 0.473 64 A N 4.428 127.215 122.820 -0.055 0.000 2.019 64 A HA -0.154 4.163 4.320 -0.005 0.000 0.219 64 A C 1.983 179.473 177.584 -0.157 0.000 1.164 64 A CA 1.752 53.633 52.037 -0.260 0.000 0.644 64 A CB -0.275 18.646 19.000 -0.131 0.000 0.805 64 A HN 0.858 nan 8.150 nan 0.000 0.449 65 K N 0.119 120.482 120.400 -0.062 0.000 2.444 65 K HA 0.140 4.457 4.320 -0.005 0.000 0.193 65 K C 0.902 177.487 176.600 -0.024 0.000 1.024 65 K CA 0.484 56.749 56.287 -0.036 0.000 1.077 65 K CB -0.303 32.182 32.500 -0.024 0.000 0.833 65 K HN 0.349 nan 8.250 nan 0.000 0.517 66 G N 0.729 109.514 108.800 -0.026 0.000 2.553 66 G HA2 0.216 4.173 3.960 -0.005 0.000 0.278 66 G HA3 0.216 4.173 3.960 -0.005 0.000 0.278 66 G C -1.559 173.405 174.900 0.107 0.000 1.349 66 G CA -0.493 44.579 45.100 -0.047 0.000 1.037 66 G HN 0.434 nan 8.290 nan 0.000 0.508 67 W N -1.337 119.852 121.300 -0.184 0.000 3.298 67 W HA 0.447 5.104 4.660 -0.004 0.000 0.302 67 W C -0.662 175.850 176.519 -0.011 0.000 1.255 67 W CA -1.025 56.300 57.345 -0.033 0.000 1.196 67 W CB 0.783 30.212 29.460 -0.051 0.000 1.364 67 W HN 0.886 nan 8.180 nan 0.000 0.566 68 C N 2.166 121.007 119.300 -0.766 0.000 3.291 68 C HA 0.688 5.144 4.460 -0.005 0.000 0.316 68 C C 1.441 175.408 174.990 -1.704 0.000 1.391 68 C CA 0.020 58.540 59.018 -0.830 0.000 1.394 68 C CB 1.327 29.041 27.740 -0.044 0.000 1.744 68 C HN 1.137 nan 8.230 nan 0.000 0.461 69 S N 0.895 115.910 115.700 -1.143 0.000 2.474 69 S HA -0.020 4.447 4.470 -0.005 0.000 0.235 69 S C 1.495 175.874 174.600 -0.369 0.000 0.997 69 S CA 1.356 59.061 58.200 -0.825 0.000 0.949 69 S CB -0.542 62.375 63.200 -0.471 0.000 0.766 69 S HN 1.831 nan 8.310 nan 0.000 0.517 70 A N 0.167 122.814 122.820 -0.288 0.000 2.238 70 A HA 0.239 4.556 4.320 -0.005 0.000 0.208 70 A C 0.416 177.936 177.584 -0.107 0.000 1.177 70 A CA -0.603 51.351 52.037 -0.139 0.000 0.804 70 A CB -1.052 17.881 19.000 -0.112 0.000 0.823 70 A HN 0.746 nan 8.150 nan 0.000 0.482 71 W N 0.730 121.818 121.300 -0.354 0.000 2.513 71 W HA 0.174 4.832 4.660 -0.004 0.000 0.339 71 W C 0.118 176.600 176.519 -0.063 0.000 1.257 71 W CA 0.620 57.836 57.345 -0.215 0.000 1.280 71 W CB 0.205 29.532 29.460 -0.222 0.000 1.214 71 W HN 0.348 nan 8.180 nan 0.000 0.567 72 A N 7.639 129.933 122.820 -0.878 0.000 2.285 72 A HA 0.299 4.616 4.320 -0.005 0.000 0.310 72 A C -0.306 176.616 177.584 -1.104 0.000 1.266 72 A CA -0.920 50.684 52.037 -0.722 0.000 0.832 72 A CB 0.732 19.506 19.000 -0.377 0.000 1.163 72 A HN 0.543 nan 8.150 nan 0.000 0.499 73 K N 2.713 122.532 120.400 -0.968 0.000 2.412 73 K HA 0.070 4.387 4.320 -0.005 0.000 0.281 73 K C -0.245 176.161 176.600 -0.323 0.000 1.027 73 K CA 0.220 56.113 56.287 -0.657 0.000 0.989 73 K CB 0.326 32.730 32.500 -0.159 0.000 0.935 73 K HN 0.711 nan 8.250 nan 0.000 0.475 74 K N 2.086 122.359 120.400 -0.212 0.000 2.382 74 K HA 0.085 4.402 4.320 -0.005 0.000 0.275 74 K C 0.349 176.909 176.600 -0.067 0.000 1.009 74 K CA -0.354 55.862 56.287 -0.119 0.000 0.970 74 K CB 0.697 33.159 32.500 -0.063 0.000 0.934 74 K HN 0.658 nan 8.250 nan 0.000 0.479 75 A N 0.000 122.786 122.820 -0.057 0.000 2.254 75 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 75 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 75 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486