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_C DATA FIRST_RESID 1 DATA SEQUENCE AAPLVAETDA NAKSLGYVAD TTKADKTKYP KHTKDQSCST CALYQGKTAP DATA SEQUENCE QGACPLFAGK EVVAKGWCSA WAKK 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 0.000 177.592 177.584 0.013 0.000 0.000 1 A CA 0.000 52.045 52.037 0.014 0.000 0.000 1 A CB 0.000 19.011 19.000 0.019 0.000 0.000 2 A N 2.264 125.092 122.820 0.013 0.000 2.498 2 A HA 0.601 4.927 4.320 0.011 0.000 0.239 2 A C -1.941 175.650 177.584 0.013 0.000 1.068 2 A CA -0.546 51.498 52.037 0.011 0.000 0.766 2 A CB -0.660 18.347 19.000 0.011 0.000 1.003 2 A HN 0.631 nan 8.150 nan 0.000 0.497 3 P HA 0.245 nan 4.420 nan 0.000 0.271 3 P C -0.769 176.533 177.300 0.003 0.000 1.218 3 P CA 0.167 63.272 63.100 0.008 0.000 0.780 3 P CB 0.529 32.233 31.700 0.006 0.000 0.901 4 L N 2.179 123.404 121.223 0.002 0.000 2.343 4 L HA 0.309 4.655 4.340 0.011 0.000 0.275 4 L C 0.526 177.367 176.870 -0.048 0.000 1.056 4 L CA -1.423 53.410 54.840 -0.011 0.000 0.804 4 L CB 1.441 43.513 42.059 0.022 0.000 1.203 4 L HN 0.120 nan 8.230 nan 0.000 0.440 5 V N 2.215 122.041 119.914 -0.147 0.000 2.720 5 V HA 0.020 4.147 4.120 0.011 0.000 0.307 5 V C 0.732 176.770 176.094 -0.093 0.000 1.071 5 V CA -0.045 62.103 62.300 -0.254 0.000 1.199 5 V CB 0.868 32.211 31.823 -0.800 0.000 0.900 5 V HN 0.860 nan 8.190 nan 0.000 0.494 6 A N 3.843 126.639 122.820 -0.040 0.000 2.309 6 A HA 0.433 4.760 4.320 0.011 0.000 0.298 6 A C 0.918 178.547 177.584 0.074 0.000 1.165 6 A CA -0.524 51.533 52.037 0.033 0.000 0.821 6 A CB 0.349 19.367 19.000 0.030 0.000 1.102 6 A HN 0.935 nan 8.150 nan 0.000 0.500 7 E N 0.800 121.073 120.200 0.122 0.000 2.268 7 E HA -0.145 4.211 4.350 0.011 0.000 0.195 7 E C 1.406 178.071 176.600 0.109 0.000 0.995 7 E CA 1.591 58.081 56.400 0.150 0.000 0.836 7 E CB -0.068 29.692 29.700 0.100 0.000 0.763 7 E HN 0.906 nan 8.360 nan 0.000 0.491 8 T N -1.205 113.396 114.554 0.077 0.000 3.100 8 T HA -0.004 4.353 4.350 0.011 0.000 0.253 8 T C 0.463 175.203 174.700 0.068 0.000 1.118 8 T CA -0.271 61.868 62.100 0.066 0.000 1.058 8 T CB 0.042 68.939 68.868 0.048 0.000 0.953 8 T HN -0.173 nan 8.240 nan 0.000 0.515 9 D N 1.664 122.106 120.400 0.071 0.000 2.423 9 D HA 0.403 5.049 4.640 0.011 0.000 0.238 9 D C 1.445 177.803 176.300 0.096 0.000 1.142 9 D CA 0.309 54.353 54.000 0.073 0.000 0.884 9 D CB 1.129 41.971 40.800 0.070 0.000 1.199 9 D HN 0.249 nan 8.370 nan 0.000 0.438 10 A N 3.627 126.496 122.820 0.081 0.000 1.883 10 A HA -0.252 4.075 4.320 0.011 0.000 0.217 10 A C 1.833 179.479 177.584 0.104 0.000 1.186 10 A CA 1.365 53.449 52.037 0.079 0.000 0.624 10 A CB -0.272 18.760 19.000 0.054 0.000 0.822 10 A HN 0.523 nan 8.150 nan 0.000 0.444 11 N N 0.173 118.947 118.700 0.123 0.000 2.188 11 N HA -0.054 4.692 4.740 0.011 0.000 0.184 11 N C 1.920 177.603 175.510 0.289 0.000 1.018 11 N CA 1.403 54.536 53.050 0.138 0.000 0.858 11 N CB -0.577 37.930 38.487 0.033 0.000 0.989 11 N HN 0.476 nan 8.380 nan 0.000 0.426 12 A N 2.024 125.062 122.820 0.364 0.000 1.865 12 A HA -0.150 4.177 4.320 0.011 0.000 0.217 12 A C 2.168 179.902 177.584 0.251 0.000 1.191 12 A CA 1.313 53.538 52.037 0.314 0.000 0.623 12 A CB -0.375 18.709 19.000 0.141 0.000 0.826 12 A HN 0.175 nan 8.150 nan 0.000 0.444 13 K N -0.463 120.048 120.400 0.186 0.000 2.063 13 K HA -0.140 4.187 4.320 0.011 0.000 0.208 13 K C 2.489 179.194 176.600 0.176 0.000 1.048 13 K CA 1.501 57.884 56.287 0.160 0.000 0.928 13 K CB -0.342 32.228 32.500 0.116 0.000 0.713 13 K HN 0.483 nan 8.250 nan 0.000 0.442 14 S N 1.105 116.900 115.700 0.158 0.000 2.368 14 S HA -0.049 4.427 4.470 0.011 0.000 0.224 14 S C 1.889 176.606 174.600 0.194 0.000 1.029 14 S CA 0.813 59.104 58.200 0.152 0.000 0.988 14 S CB -0.068 63.194 63.200 0.103 0.000 0.838 14 S HN 0.210 nan 8.310 nan 0.000 0.462 15 L N 0.600 121.927 121.223 0.174 0.000 2.478 15 L HA 0.198 4.544 4.340 0.011 0.000 0.223 15 L C 1.619 178.510 176.870 0.035 0.000 1.140 15 L CA 0.526 55.430 54.840 0.107 0.000 0.842 15 L CB -0.451 41.670 42.059 0.104 0.000 0.953 15 L HN 0.605 nan 8.230 nan 0.000 0.452 16 G N -0.653 108.267 108.800 0.200 0.000 2.149 16 G HA2 -0.361 3.606 3.960 0.011 0.000 0.235 16 G HA3 -0.361 3.606 3.960 0.011 0.000 0.235 16 G C 0.074 175.082 174.900 0.179 0.000 1.018 16 G CA -0.130 45.121 45.100 0.252 0.000 0.728 16 G HN 0.324 nan 8.290 nan 0.000 0.508 17 Y N 0.831 121.158 120.300 0.046 0.000 2.620 17 Y HA 0.401 4.957 4.550 0.010 0.000 0.330 17 Y C 0.650 176.570 175.900 0.032 0.000 1.186 17 Y CA 0.272 58.361 58.100 -0.018 0.000 1.467 17 Y CB 0.832 39.175 38.460 -0.194 0.000 1.262 17 Y HN 0.798 nan 8.280 nan 0.000 0.550 18 V N 3.127 122.575 119.914 -0.776 0.000 2.789 18 V HA 0.767 4.893 4.120 0.011 0.000 0.311 18 V C 0.350 175.889 176.094 -0.926 0.000 1.073 18 V CA -0.424 61.512 62.300 -0.607 0.000 0.921 18 V CB 1.115 32.808 31.823 -0.216 0.000 1.009 18 V HN 0.946 nan 8.190 nan 0.000 0.426 19 A N 1.472 123.980 122.820 -0.520 0.000 2.168 19 A HA 0.127 4.454 4.320 0.011 0.000 0.215 19 A C 0.756 178.245 177.584 -0.159 0.000 1.152 19 A CA 1.254 53.128 52.037 -0.271 0.000 0.716 19 A CB -0.415 18.551 19.000 -0.057 0.000 0.794 19 A HN 0.958 nan 8.150 nan 0.000 0.465 20 D N -1.916 118.391 120.400 -0.155 0.000 2.788 20 D HA 0.199 4.845 4.640 0.011 0.000 0.247 20 D C 0.428 176.673 176.300 -0.092 0.000 1.236 20 D CA -0.054 53.891 54.000 -0.092 0.000 0.898 20 D CB 1.848 42.607 40.800 -0.069 0.000 1.401 20 D HN -0.014 nan 8.370 nan 0.000 0.549 21 T N 1.352 115.879 114.554 -0.045 0.000 2.897 21 T HA -0.165 4.191 4.350 0.011 0.000 0.271 21 T C 1.839 176.482 174.700 -0.095 0.000 1.084 21 T CA 2.396 64.477 62.100 -0.031 0.000 1.123 21 T CB -0.028 68.853 68.868 0.020 0.000 0.865 21 T HN 0.603 nan 8.240 nan 0.000 0.496 22 T N -0.938 113.566 114.554 -0.083 0.000 3.007 22 T HA 0.052 4.409 4.350 0.011 0.000 0.270 22 T C 1.510 176.133 174.700 -0.128 0.000 1.107 22 T CA 0.570 62.620 62.100 -0.083 0.000 1.118 22 T CB -0.126 68.704 68.868 -0.064 0.000 0.889 22 T HN 0.328 nan 8.240 nan 0.000 0.506 23 K N 1.300 121.609 120.400 -0.151 0.000 2.397 23 K HA 0.518 4.845 4.320 0.011 0.000 0.202 23 K C 0.823 177.300 176.600 -0.206 0.000 1.022 23 K CA -0.028 56.170 56.287 -0.148 0.000 1.141 23 K CB 0.346 32.784 32.500 -0.103 0.000 0.857 23 K HN 0.503 nan 8.250 nan 0.000 0.514 24 A N 1.978 124.564 122.820 -0.390 0.000 2.466 24 A HA -0.018 4.308 4.320 0.011 0.000 0.238 24 A C 0.011 177.384 177.584 -0.350 0.000 1.074 24 A CA -0.037 51.693 52.037 -0.512 0.000 0.774 24 A CB 0.125 18.253 19.000 -1.453 0.000 1.015 24 A HN 0.146 nan 8.150 nan 0.000 0.498 25 D N 1.151 121.498 120.400 -0.089 0.000 2.422 25 D HA 0.158 4.805 4.640 0.011 0.000 0.227 25 D C 0.911 177.185 176.300 -0.043 0.000 1.190 25 D CA 0.099 54.081 54.000 -0.029 0.000 0.905 25 D CB 0.396 41.224 40.800 0.047 0.000 1.034 25 D HN 0.510 nan 8.370 nan 0.000 0.507 26 K N 1.228 121.557 120.400 -0.118 0.000 2.283 26 K HA -0.065 4.262 4.320 0.011 0.000 0.202 26 K C 1.616 178.180 176.600 -0.059 0.000 1.048 26 K CA 0.849 57.093 56.287 -0.072 0.000 0.948 26 K CB 0.303 32.763 32.500 -0.067 0.000 0.742 26 K HN 0.344 nan 8.250 nan 0.000 0.458 27 T N 1.208 115.711 114.554 -0.085 0.000 2.777 27 T HA -0.096 4.261 4.350 0.011 0.000 0.266 27 T C 1.640 176.248 174.700 -0.153 0.000 1.040 27 T CA 1.210 63.255 62.100 -0.092 0.000 1.141 27 T CB 0.031 68.852 68.868 -0.079 0.000 0.868 27 T HN 0.222 nan 8.240 nan 0.000 0.444 28 K N -0.129 120.099 120.400 -0.288 0.000 2.167 28 K HA 0.049 4.376 4.320 0.011 0.000 0.203 28 K C -0.114 176.098 176.600 -0.647 0.000 1.052 28 K CA 0.797 56.745 56.287 -0.566 0.000 0.956 28 K CB 0.179 32.086 32.500 -0.988 0.000 0.735 28 K HN 0.430 nan 8.250 nan 0.000 0.451 29 Y N 0.642 120.990 120.300 0.080 0.000 2.748 29 Y HA 0.195 4.752 4.550 0.012 0.000 0.359 29 Y C -1.927 174.020 175.900 0.078 0.000 1.030 29 Y CA -2.132 56.051 58.100 0.138 0.000 1.169 29 Y CB 1.019 39.656 38.460 0.296 0.000 1.127 29 Y HN 0.014 nan 8.280 nan 0.000 0.644 30 P HA -0.142 nan 4.420 nan 0.000 0.225 30 P C 0.570 177.932 177.300 0.103 0.000 1.148 30 P CA 1.220 64.372 63.100 0.086 0.000 0.779 30 P CB 0.424 32.154 31.700 0.051 0.000 0.780 31 K N -1.196 119.304 120.400 0.167 0.000 2.487 31 K HA -0.024 4.302 4.320 0.011 0.000 0.192 31 K C 0.947 177.613 176.600 0.110 0.000 1.027 31 K CA -0.172 56.200 56.287 0.143 0.000 1.054 31 K CB -0.489 32.125 32.500 0.190 0.000 0.824 31 K HN 0.344 nan 8.250 nan 0.000 0.510 32 H N 0.996 120.056 119.070 -0.017 0.000 2.790 32 H HA 0.062 4.625 4.556 0.012 0.000 0.358 32 H C -0.196 174.946 175.328 -0.311 0.000 1.103 32 H CA 0.341 56.218 56.048 -0.285 0.000 1.426 32 H CB 0.728 30.083 29.762 -0.679 0.000 1.424 32 H HN 0.001 nan 8.280 nan 0.000 0.599 33 T N 1.100 114.946 114.554 -1.181 0.000 2.896 33 T HA 0.271 4.628 4.350 0.011 0.000 0.297 33 T C 0.454 174.469 174.700 -1.142 0.000 1.108 33 T CA -1.191 60.378 62.100 -0.884 0.000 1.004 33 T CB 1.655 70.245 68.868 -0.464 0.000 1.159 33 T HN 0.725 nan 8.240 nan 0.000 0.499 34 K N 0.197 120.233 120.400 -0.607 0.000 2.504 34 K HA -0.004 4.323 4.320 0.011 0.000 0.195 34 K C 0.688 177.103 176.600 -0.307 0.000 1.036 34 K CA 0.710 56.767 56.287 -0.383 0.000 0.984 34 K CB 0.039 32.431 32.500 -0.179 0.000 0.788 34 K HN 0.550 nan 8.250 nan 0.000 0.488 35 D N 1.011 121.216 120.400 -0.325 0.000 2.355 35 D HA -0.042 4.605 4.640 0.011 0.000 0.218 35 D C 0.093 176.229 176.300 -0.274 0.000 1.004 35 D CA 0.622 54.489 54.000 -0.220 0.000 0.880 35 D CB 0.278 40.984 40.800 -0.157 0.000 0.911 35 D HN 0.272 nan 8.370 nan 0.000 0.528 36 Q N 0.745 120.224 119.800 -0.534 0.000 2.279 36 Q HA 0.364 4.710 4.340 0.011 0.000 0.256 36 Q C -0.033 175.805 176.000 -0.270 0.000 0.937 36 Q CA -0.168 55.153 55.803 -0.803 0.000 0.933 36 Q CB 1.523 29.436 28.738 -1.375 0.000 1.189 36 Q HN 0.014 nan 8.270 nan 0.000 0.417 37 S N -0.360 115.370 115.700 0.050 0.000 2.615 37 S HA 0.257 4.733 4.470 0.011 0.000 0.269 37 S C 0.402 175.196 174.600 0.323 0.000 1.161 37 S CA -0.899 57.424 58.200 0.206 0.000 0.817 37 S CB 0.497 63.738 63.200 0.068 0.000 1.131 37 S HN 0.722 nan 8.310 nan 0.000 0.467 38 C N 1.886 121.259 119.300 0.122 0.000 2.401 38 C HA -0.102 4.365 4.460 0.011 0.000 0.276 38 C C 3.292 178.105 174.990 -0.296 0.000 1.233 38 C CA 1.718 60.680 59.018 -0.092 0.000 1.753 38 C CB -1.841 25.706 27.740 -0.322 0.000 2.029 38 C HN 1.062 nan 8.230 nan 0.000 0.478 39 S N 1.062 116.579 115.700 -0.304 0.000 2.400 39 S HA -0.196 4.280 4.470 0.011 0.000 0.232 39 S C 1.454 176.123 174.600 0.114 0.000 1.025 39 S CA 2.136 60.267 58.200 -0.116 0.000 0.993 39 S CB -0.952 62.226 63.200 -0.037 0.000 0.808 39 S HN 0.787 nan 8.310 nan 0.000 0.478 40 T N -2.234 112.452 114.554 0.221 0.000 3.134 40 T HA 0.361 4.718 4.350 0.011 0.000 0.260 40 T C 0.402 175.257 174.700 0.259 0.000 1.027 40 T CA -0.272 62.002 62.100 0.290 0.000 0.913 40 T CB -0.904 68.191 68.868 0.378 0.000 1.046 40 T HN 0.454 nan 8.240 nan 0.000 0.553 41 C N 1.578 120.968 119.300 0.151 0.000 2.401 41 C HA 0.800 5.267 4.460 0.011 0.000 0.365 41 C C 2.208 177.115 174.990 -0.139 0.000 1.250 41 C CA -0.094 58.786 59.018 -0.230 0.000 2.131 41 C CB -0.013 27.660 27.740 -0.111 0.000 2.445 41 C HN 0.677 nan 8.230 nan 0.000 0.550 42 A N 4.055 126.715 122.820 -0.266 0.000 2.019 42 A HA -0.024 4.302 4.320 0.011 0.000 0.219 42 A C 1.816 179.358 177.584 -0.070 0.000 1.164 42 A CA 1.437 53.386 52.037 -0.146 0.000 0.644 42 A CB -0.377 18.510 19.000 -0.187 0.000 0.805 42 A HN 0.917 nan 8.150 nan 0.000 0.449 43 L N -2.355 118.832 121.223 -0.059 0.000 2.446 43 L HA 0.079 4.425 4.340 0.011 0.000 0.219 43 L C 0.990 177.908 176.870 0.081 0.000 1.116 43 L CA -0.188 54.650 54.840 -0.003 0.000 0.844 43 L CB -0.352 41.698 42.059 -0.015 0.000 0.970 43 L HN 0.510 nan 8.230 nan 0.000 0.457 44 Y N 1.582 121.874 120.300 -0.013 0.000 2.526 44 Y HA -0.087 4.468 4.550 0.007 0.000 0.330 44 Y C 1.158 177.066 175.900 0.012 0.000 1.156 44 Y CA 0.361 58.475 58.100 0.022 0.000 1.419 44 Y CB 0.525 39.016 38.460 0.051 0.000 1.250 44 Y HN 0.098 nan 8.280 nan 0.000 0.540 45 Q N 3.424 122.944 119.800 -0.466 0.000 2.194 45 Q HA 0.150 4.496 4.340 0.011 0.000 0.214 45 Q C 1.658 177.315 176.000 -0.572 0.000 0.838 45 Q CA 0.301 55.871 55.803 -0.389 0.000 0.972 45 Q CB 0.943 29.555 28.738 -0.211 0.000 1.131 45 Q HN 1.066 nan 8.270 nan 0.000 0.498 46 G N 1.012 109.061 108.800 -1.252 0.000 2.744 46 G HA2 -0.082 3.885 3.960 0.011 0.000 0.211 46 G HA3 -0.082 3.885 3.960 0.011 0.000 0.211 46 G C 0.353 175.103 174.900 -0.250 0.000 1.143 46 G CA 0.260 44.896 45.100 -0.774 0.000 0.788 46 G HN 0.202 nan 8.290 nan 0.000 0.534 47 K N -1.624 118.682 120.400 -0.157 0.000 1.795 47 K HA -0.299 4.027 4.320 0.011 0.000 0.138 47 K C 1.813 178.499 176.600 0.145 0.000 1.027 47 K CA 2.338 58.643 56.287 0.030 0.000 0.303 47 K CB -1.566 30.929 32.500 -0.008 0.000 0.699 47 K HN 0.413 nan 8.250 nan 0.000 0.789 48 T N -1.035 113.579 114.554 0.100 0.000 3.069 48 T HA 0.544 4.901 4.350 0.011 0.000 0.252 48 T C 0.395 175.162 174.700 0.112 0.000 1.053 48 T CA 0.207 62.373 62.100 0.111 0.000 0.964 48 T CB 0.347 69.257 68.868 0.069 0.000 1.005 48 T HN 0.602 nan 8.240 nan 0.000 0.532 49 A N 3.001 125.891 122.820 0.117 0.000 2.366 49 A HA 0.561 4.887 4.320 0.011 0.000 0.249 49 A C -0.726 176.952 177.584 0.158 0.000 1.084 49 A CA -1.440 50.662 52.037 0.107 0.000 0.794 49 A CB 0.351 19.396 19.000 0.074 0.000 1.034 49 A HN 0.250 nan 8.150 nan 0.000 0.491 50 P HA -0.035 nan 4.420 nan 0.000 0.229 50 P C -0.009 177.376 177.300 0.142 0.000 1.160 50 P CA 1.025 64.190 63.100 0.107 0.000 0.777 50 P CB 0.119 31.860 31.700 0.069 0.000 0.814 51 Q N -1.405 118.501 119.800 0.177 0.000 2.456 51 Q HA 0.697 5.044 4.340 0.011 0.000 0.284 51 Q C -0.994 175.139 176.000 0.222 0.000 1.061 51 Q CA -1.068 54.860 55.803 0.209 0.000 0.799 51 Q CB 2.155 30.966 28.738 0.122 0.000 1.445 51 Q HN -0.033 nan 8.270 nan 0.000 0.411 52 G N -0.156 108.790 108.800 0.243 0.000 2.506 52 G HA2 0.599 4.566 3.960 0.011 0.000 0.292 52 G HA3 0.599 4.566 3.960 0.011 0.000 0.292 52 G C -1.680 173.235 174.900 0.025 0.000 1.425 52 G CA -0.479 44.619 45.100 -0.004 0.000 0.788 52 G HN 0.830 nan 8.290 nan 0.000 0.490 53 A N -1.153 121.608 122.820 -0.097 0.000 2.340 53 A HA 0.613 4.940 4.320 0.011 0.000 0.268 53 A C 0.180 177.780 177.584 0.028 0.000 1.100 53 A CA 0.100 52.126 52.037 -0.018 0.000 0.803 53 A CB 0.625 19.599 19.000 -0.043 0.000 1.043 53 A HN 1.938 nan 8.150 nan 0.000 0.488 54 C N 4.663 124.029 119.300 0.110 0.000 2.364 54 C HA 0.678 5.145 4.460 0.011 0.000 0.324 54 C C -1.268 173.773 174.990 0.086 0.000 1.234 54 C CA -1.659 57.450 59.018 0.151 0.000 1.417 54 C CB 1.221 29.131 27.740 0.283 0.000 2.101 54 C HN 0.753 nan 8.230 nan 0.000 0.466 55 P HA -0.127 nan 4.420 nan 0.000 0.218 55 P C 1.597 178.852 177.300 -0.075 0.000 1.148 55 P CA 1.502 64.587 63.100 -0.025 0.000 0.822 55 P CB 0.117 31.793 31.700 -0.040 0.000 0.784 56 L N -1.983 119.163 121.223 -0.128 0.000 2.042 56 L HA -0.110 4.236 4.340 0.011 0.000 0.210 56 L C 2.114 178.693 176.870 -0.485 0.000 1.076 56 L CA 1.508 56.141 54.840 -0.345 0.000 0.749 56 L CB -0.949 40.806 42.059 -0.505 0.000 0.893 56 L HN -0.123 nan 8.230 nan 0.000 0.432 57 F N 0.275 120.179 119.950 -0.076 0.000 2.645 57 F HA 0.314 4.847 4.527 0.010 0.000 0.300 57 F C 1.435 177.192 175.800 -0.072 0.000 1.115 57 F CA -0.647 57.296 58.000 -0.095 0.000 1.355 57 F CB -0.351 38.553 39.000 -0.159 0.000 1.026 57 F HN -0.102 nan 8.300 nan 0.000 0.536 58 A N 0.673 123.513 122.820 0.033 0.000 2.600 58 A HA 0.296 4.623 4.320 0.011 0.000 0.244 58 A C 1.487 179.084 177.584 0.023 0.000 1.016 58 A CA 1.303 53.351 52.037 0.017 0.000 0.778 58 A CB -0.785 18.205 19.000 -0.017 0.000 0.920 58 A HN 0.960 nan 8.150 nan 0.000 0.513 59 G N 2.055 110.868 108.800 0.023 0.000 2.391 59 G HA2 -0.136 3.831 3.960 0.011 0.000 0.204 59 G HA3 -0.136 3.831 3.960 0.011 0.000 0.204 59 G C 0.148 175.060 174.900 0.021 0.000 1.012 59 G CA 0.307 45.418 45.100 0.019 0.000 0.651 59 G HN 0.895 nan 8.290 nan 0.000 0.494 60 K N 0.703 121.121 120.400 0.031 0.000 2.469 60 K HA 0.543 4.870 4.320 0.011 0.000 0.254 60 K C -0.791 175.810 176.600 0.001 0.000 0.939 60 K CA -0.776 55.515 56.287 0.007 0.000 0.812 60 K CB 2.449 34.940 32.500 -0.016 0.000 1.301 60 K HN 0.245 nan 8.250 nan 0.000 0.433 61 E N 1.173 121.368 120.200 -0.009 0.000 2.280 61 E HA 0.321 4.678 4.350 0.011 0.000 0.264 61 E C -0.295 176.286 176.600 -0.032 0.000 1.064 61 E CA -0.861 55.545 56.400 0.011 0.000 0.900 61 E CB 1.693 31.416 29.700 0.039 0.000 1.123 61 E HN 0.339 nan 8.360 nan 0.000 0.418 62 V N -1.578 118.360 119.914 0.040 0.000 2.850 62 V HA 0.487 4.614 4.120 0.011 0.000 0.315 62 V C -0.044 176.162 176.094 0.187 0.000 1.064 62 V CA -0.963 61.366 62.300 0.048 0.000 0.979 62 V CB 1.568 33.420 31.823 0.048 0.000 1.039 62 V HN 0.331 nan 8.190 nan 0.000 0.452 63 V N 2.662 122.698 119.914 0.203 0.000 2.546 63 V HA 0.482 4.608 4.120 0.011 0.000 0.284 63 V C 1.620 177.723 176.094 0.014 0.000 1.050 63 V CA 0.483 62.856 62.300 0.121 0.000 0.981 63 V CB 0.749 32.631 31.823 0.099 0.000 0.990 63 V HN 1.262 nan 8.190 nan 0.000 0.474 64 A N 5.006 127.798 122.820 -0.046 0.000 1.978 64 A HA -0.144 4.183 4.320 0.011 0.000 0.220 64 A C 1.972 179.459 177.584 -0.161 0.000 1.170 64 A CA 1.771 53.652 52.037 -0.259 0.000 0.636 64 A CB -0.256 18.700 19.000 -0.073 0.000 0.810 64 A HN 0.826 nan 8.150 nan 0.000 0.448 65 K N 0.535 120.900 120.400 -0.058 0.000 2.444 65 K HA 0.128 4.455 4.320 0.011 0.000 0.193 65 K C 0.771 177.359 176.600 -0.020 0.000 1.024 65 K CA 0.712 56.980 56.287 -0.032 0.000 1.077 65 K CB -0.694 31.793 32.500 -0.020 0.000 0.833 65 K HN 0.266 nan 8.250 nan 0.000 0.517 66 G N 0.604 109.392 108.800 -0.021 0.000 2.516 66 G HA2 0.298 4.264 3.960 0.011 0.000 0.276 66 G HA3 0.298 4.264 3.960 0.011 0.000 0.276 66 G C -1.481 173.484 174.900 0.109 0.000 1.390 66 G CA -0.445 44.629 45.100 -0.044 0.000 1.050 66 G HN 0.448 nan 8.290 nan 0.000 0.519 67 W N -1.531 119.662 121.300 -0.179 0.000 3.319 67 W HA 0.434 5.099 4.660 0.008 0.000 0.300 67 W C -0.784 175.734 176.519 -0.003 0.000 1.244 67 W CA -1.069 56.261 57.345 -0.025 0.000 1.193 67 W CB 0.572 30.002 29.460 -0.050 0.000 1.359 67 W HN 0.894 nan 8.180 nan 0.000 0.568 68 C N 2.111 120.933 119.300 -0.797 0.000 3.291 68 C HA 0.698 5.164 4.460 0.011 0.000 0.316 68 C C 1.340 175.240 174.990 -1.816 0.000 1.391 68 C CA -0.019 58.448 59.018 -0.918 0.000 1.394 68 C CB 1.369 29.044 27.740 -0.108 0.000 1.744 68 C HN 1.157 nan 8.230 nan 0.000 0.461 69 S N 0.756 115.639 115.700 -1.362 0.000 2.547 69 S HA 0.022 4.499 4.470 0.011 0.000 0.235 69 S C 1.391 175.766 174.600 -0.376 0.000 0.980 69 S CA 1.121 58.758 58.200 -0.938 0.000 0.941 69 S CB -0.487 62.244 63.200 -0.782 0.000 0.763 69 S HN 1.737 nan 8.310 nan 0.000 0.532 70 A N 0.219 122.861 122.820 -0.296 0.000 2.238 70 A HA 0.253 4.579 4.320 0.011 0.000 0.208 70 A C 0.426 177.962 177.584 -0.080 0.000 1.177 70 A CA -0.660 51.299 52.037 -0.129 0.000 0.804 70 A CB -0.883 18.054 19.000 -0.105 0.000 0.823 70 A HN 0.742 nan 8.150 nan 0.000 0.482 71 W N 0.524 121.633 121.300 -0.318 0.000 2.391 71 W HA 0.238 4.902 4.660 0.006 0.000 0.339 71 W C 0.014 176.510 176.519 -0.039 0.000 1.252 71 W CA 0.997 58.234 57.345 -0.179 0.000 1.304 71 W CB 0.237 29.587 29.460 -0.184 0.000 1.179 71 W HN 0.375 nan 8.180 nan 0.000 0.567 72 A N 7.033 129.294 122.820 -0.932 0.000 2.408 72 A HA 0.402 4.729 4.320 0.011 0.000 0.295 72 A C -0.722 176.072 177.584 -1.315 0.000 1.040 72 A CA -1.117 50.404 52.037 -0.860 0.000 0.707 72 A CB 0.878 19.649 19.000 -0.382 0.000 1.235 72 A HN 0.632 nan 8.150 nan 0.000 0.418 73 K N 2.240 121.922 120.400 -1.198 0.000 2.485 73 K HA 0.193 4.519 4.320 0.011 0.000 0.277 73 K C 0.110 176.505 176.600 -0.341 0.000 0.990 73 K CA 0.123 56.003 56.287 -0.678 0.000 0.994 73 K CB 0.459 32.884 32.500 -0.124 0.000 0.906 73 K HN 0.725 nan 8.250 nan 0.000 0.488 74 K N 0.000 120.285 120.400 -0.191 0.000 0.000 74 K HA 0.000 4.327 4.320 0.011 0.000 0.000 74 K CA 0.000 56.225 56.287 -0.103 0.000 0.000 74 K CB 0.000 32.471 32.500 -0.048 0.000 0.000 74 K HN 0.000 nan 8.250 nan 0.000 0.000