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 2vqe_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.297 176.300 -0.004 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 9 N N -1.063 117.634 118.700 -0.004 0.000 3.344 9 N HA 0.341 5.081 4.740 -0.000 0.000 0.296 9 N C -1.019 174.490 175.510 -0.001 0.000 1.571 9 N CA -1.086 51.962 53.050 -0.003 0.000 0.844 9 N CB 0.420 38.904 38.487 -0.006 0.000 1.718 9 N HN -0.029 nan 8.380 nan 0.000 0.589 10 L N 0.955 122.178 121.223 0.000 0.000 2.628 10 L HA 0.151 4.491 4.340 -0.000 0.000 0.274 10 L C 0.630 177.503 176.870 0.006 0.000 1.209 10 L CA 0.860 55.702 54.840 0.004 0.000 0.930 10 L CB -0.267 41.795 42.059 0.005 0.000 1.183 10 L HN 0.715 nan 8.230 nan 0.000 0.492 11 S N 3.832 119.536 115.700 0.007 0.000 2.595 11 S HA 0.022 4.492 4.470 -0.000 0.000 0.235 11 S C 1.620 176.230 174.600 0.015 0.000 0.974 11 S CA 0.652 58.858 58.200 0.010 0.000 0.942 11 S CB -0.275 62.930 63.200 0.009 0.000 0.766 11 S HN 0.841 nan 8.310 nan 0.000 0.536 12 A N 0.612 123.442 122.820 0.017 0.000 2.255 12 A HA 0.193 4.513 4.320 -0.000 0.000 0.206 12 A C 1.596 179.202 177.584 0.037 0.000 1.193 12 A CA 0.263 52.314 52.037 0.023 0.000 0.794 12 A CB -0.551 18.462 19.000 0.021 0.000 0.794 12 A HN 0.487 nan 8.150 nan 0.000 0.481 13 L N -0.671 120.573 121.223 0.034 0.000 2.353 13 L HA -0.171 4.169 4.340 -0.000 0.000 0.220 13 L C 2.395 179.312 176.870 0.077 0.000 1.133 13 L CA 1.616 56.486 54.840 0.050 0.000 0.798 13 L CB -0.311 41.764 42.059 0.026 0.000 0.922 13 L HN 0.498 nan 8.230 nan 0.000 0.445 14 K N -0.031 120.399 120.400 0.050 0.000 2.103 14 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 14 K C 2.303 178.929 176.600 0.043 0.000 1.048 14 K CA 1.136 57.448 56.287 0.042 0.000 0.930 14 K CB 0.049 32.564 32.500 0.025 0.000 0.716 14 K HN 0.118 nan 8.250 nan 0.000 0.444 15 R N -0.044 120.484 120.500 0.047 0.000 2.120 15 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 15 R C 2.290 178.609 176.300 0.031 0.000 1.123 15 R CA 1.263 57.383 56.100 0.033 0.000 0.975 15 R CB -0.795 29.527 30.300 0.036 0.000 0.866 15 R HN 0.521 nan 8.270 nan 0.000 0.446 16 H N 1.011 120.082 119.070 0.002 0.000 2.389 16 H HA 0.007 4.563 4.556 0.000 0.000 0.299 16 H C 1.812 177.141 175.328 0.002 0.000 1.081 16 H CA 1.373 57.422 56.048 0.002 0.000 1.345 16 H CB 0.363 30.126 29.762 0.002 0.000 1.393 16 H HN 0.105 nan 8.280 nan 0.000 0.520 17 R N 0.301 120.838 120.500 0.063 0.000 2.073 17 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 17 R C 2.677 178.953 176.300 -0.040 0.000 1.134 17 R CA 1.592 57.705 56.100 0.022 0.000 0.952 17 R CB -0.172 30.152 30.300 0.040 0.000 0.850 17 R HN 0.499 nan 8.270 nan 0.000 0.433 18 Q N 0.473 120.254 119.800 -0.031 0.000 2.061 18 Q HA -0.173 4.168 4.340 -0.000 0.000 0.204 18 Q C 2.353 178.313 176.000 -0.067 0.000 0.984 18 Q CA 1.959 57.740 55.803 -0.036 0.000 0.846 18 Q CB -0.246 28.480 28.738 -0.019 0.000 0.902 18 Q HN 0.406 nan 8.270 nan 0.000 0.421 19 S N 1.273 116.908 115.700 -0.107 0.000 2.365 19 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 19 S C 2.021 176.535 174.600 -0.143 0.000 1.039 19 S CA 1.183 59.303 58.200 -0.134 0.000 1.033 19 S CB -0.735 62.346 63.200 -0.198 0.000 0.887 19 S HN 0.315 nan 8.310 nan 0.000 0.447 20 L N 1.038 122.148 121.223 -0.189 0.000 2.083 20 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 20 L C 2.819 179.647 176.870 -0.069 0.000 1.083 20 L CA 1.660 56.421 54.840 -0.132 0.000 0.752 20 L CB -0.524 41.464 42.059 -0.118 0.000 0.899 20 L HN 0.364 nan 8.230 nan 0.000 0.433 21 K N -0.107 120.260 120.400 -0.056 0.000 2.031 21 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 21 K C 2.243 178.822 176.600 -0.035 0.000 1.049 21 K CA 0.957 57.223 56.287 -0.035 0.000 0.939 21 K CB -0.149 32.335 32.500 -0.026 0.000 0.717 21 K HN 0.182 nan 8.250 nan 0.000 0.438 22 R N 0.887 121.363 120.500 -0.040 0.000 2.105 22 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 22 R C 2.455 178.734 176.300 -0.035 0.000 1.135 22 R CA 1.582 57.661 56.100 -0.035 0.000 0.967 22 R CB -0.232 30.047 30.300 -0.034 0.000 0.861 22 R HN 0.180 nan 8.270 nan 0.000 0.442 23 R N 0.783 121.257 120.500 -0.044 0.000 2.073 23 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 23 R C 2.142 178.425 176.300 -0.029 0.000 1.134 23 R CA 1.434 57.511 56.100 -0.038 0.000 0.952 23 R CB -0.384 29.887 30.300 -0.048 0.000 0.850 23 R HN 0.157 nan 8.270 nan 0.000 0.433 24 L N 1.245 122.452 121.223 -0.028 0.000 2.093 24 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 24 L C 2.318 179.176 176.870 -0.020 0.000 1.085 24 L CA 1.708 56.536 54.840 -0.021 0.000 0.755 24 L CB -0.593 41.455 42.059 -0.018 0.000 0.904 24 L HN 0.168 nan 8.230 nan 0.000 0.435 25 R N -0.656 119.830 120.500 -0.023 0.000 2.096 25 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 25 R C 1.976 178.262 176.300 -0.024 0.000 1.127 25 R CA 1.445 57.531 56.100 -0.023 0.000 0.968 25 R CB -0.098 30.187 30.300 -0.024 0.000 0.861 25 R HN 0.515 nan 8.270 nan 0.000 0.440 26 N N 0.571 119.257 118.700 -0.025 0.000 2.109 26 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 26 N C 1.530 177.029 175.510 -0.020 0.000 1.034 26 N CA 0.959 53.994 53.050 -0.025 0.000 0.846 26 N CB -0.308 38.165 38.487 -0.023 0.000 1.010 26 N HN 0.182 nan 8.380 nan 0.000 0.425 27 K N 1.088 121.477 120.400 -0.017 0.000 2.107 27 K HA -0.169 4.151 4.320 -0.000 0.000 0.211 27 K C 1.835 178.428 176.600 -0.013 0.000 1.049 27 K CA 1.650 57.928 56.287 -0.013 0.000 0.927 27 K CB -0.087 32.406 32.500 -0.012 0.000 0.714 27 K HN 0.131 nan 8.250 nan 0.000 0.452 28 A N 1.105 123.917 122.820 -0.014 0.000 1.872 28 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 28 A C 1.947 179.522 177.584 -0.014 0.000 1.187 28 A CA 1.594 53.623 52.037 -0.013 0.000 0.614 28 A CB -0.351 18.641 19.000 -0.013 0.000 0.826 28 A HN 0.327 nan 8.150 nan 0.000 0.442 29 K N -0.120 120.269 120.400 -0.018 0.000 2.063 29 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 29 K C 2.114 178.703 176.600 -0.017 0.000 1.048 29 K CA 1.816 58.091 56.287 -0.020 0.000 0.928 29 K CB -0.155 32.329 32.500 -0.028 0.000 0.713 29 K HN 0.418 nan 8.250 nan 0.000 0.442 30 K N 0.215 120.606 120.400 -0.016 0.000 2.025 30 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 30 K C 2.253 178.848 176.600 -0.009 0.000 1.049 30 K CA 1.489 57.769 56.287 -0.012 0.000 0.933 30 K CB -0.029 32.465 32.500 -0.010 0.000 0.714 30 K HN -0.005 nan 8.250 nan 0.000 0.438 31 S N 1.181 116.876 115.700 -0.009 0.000 2.374 31 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 31 S C 2.106 176.702 174.600 -0.007 0.000 1.037 31 S CA 1.456 59.651 58.200 -0.007 0.000 1.024 31 S CB -0.380 62.816 63.200 -0.007 0.000 0.861 31 S HN 0.452 nan 8.310 nan 0.000 0.456 32 A N 1.690 124.505 122.820 -0.008 0.000 1.845 32 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 32 A C 2.093 179.672 177.584 -0.007 0.000 1.195 32 A CA 1.402 53.434 52.037 -0.008 0.000 0.616 32 A CB -0.858 18.136 19.000 -0.010 0.000 0.832 32 A HN 0.455 nan 8.150 nan 0.000 0.443 33 I N -0.236 120.329 120.570 -0.008 0.000 2.087 33 I HA -0.388 3.782 4.170 -0.000 0.000 0.240 33 I C 2.563 178.677 176.117 -0.005 0.000 1.054 33 I CA 2.172 63.468 61.300 -0.007 0.000 1.311 33 I CB -0.440 37.555 38.000 -0.008 0.000 1.024 33 I HN 0.343 nan 8.210 nan 0.000 0.402 34 K N 0.206 120.603 120.400 -0.005 0.000 2.001 34 K HA -0.183 4.137 4.320 -0.000 0.000 0.214 34 K C 2.107 178.705 176.600 -0.003 0.000 1.050 34 K CA 2.263 58.548 56.287 -0.003 0.000 0.934 34 K CB -0.626 31.872 32.500 -0.003 0.000 0.718 34 K HN 0.313 nan 8.250 nan 0.000 0.443 35 T N 2.191 116.743 114.554 -0.004 0.000 2.653 35 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 35 T C 1.853 176.551 174.700 -0.003 0.000 1.035 35 T CA 1.353 63.451 62.100 -0.003 0.000 1.154 35 T CB -0.257 68.609 68.868 -0.004 0.000 0.862 35 T HN 0.128 nan 8.240 nan 0.000 0.441 36 L N 0.594 121.815 121.223 -0.004 0.000 2.093 36 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 36 L C 2.899 179.767 176.870 -0.003 0.000 1.085 36 L CA 0.949 55.787 54.840 -0.003 0.000 0.755 36 L CB -0.678 41.379 42.059 -0.004 0.000 0.904 36 L HN 0.262 nan 8.230 nan 0.000 0.435 37 S N 0.201 115.899 115.700 -0.003 0.000 2.359 37 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 37 S C 1.917 176.516 174.600 -0.001 0.000 1.035 37 S CA 1.471 59.669 58.200 -0.002 0.000 1.018 37 S CB -0.119 63.080 63.200 -0.002 0.000 0.876 37 S HN 0.392 nan 8.310 nan 0.000 0.448 38 K N 1.260 121.659 120.400 -0.002 0.000 2.002 38 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 38 K C 2.250 178.849 176.600 -0.001 0.000 1.048 38 K CA 1.191 57.478 56.287 -0.001 0.000 0.930 38 K CB -0.245 32.254 32.500 -0.001 0.000 0.714 38 K HN 0.193 nan 8.250 nan 0.000 0.438 39 K N 0.856 121.255 120.400 -0.001 0.000 2.107 39 K HA -0.259 4.061 4.320 -0.000 0.000 0.211 39 K C 2.145 178.744 176.600 -0.001 0.000 1.049 39 K CA 1.682 57.968 56.287 -0.001 0.000 0.927 39 K CB -0.178 32.321 32.500 -0.002 0.000 0.714 39 K HN 0.223 nan 8.250 nan 0.000 0.452 40 A N 0.297 123.116 122.820 -0.001 0.000 1.855 40 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 40 A C 2.239 179.823 177.584 -0.001 0.000 1.191 40 A CA 1.668 53.705 52.037 -0.001 0.000 0.613 40 A CB -0.640 18.360 19.000 -0.001 0.000 0.829 40 A HN 0.170 nan 8.150 nan 0.000 0.442 41 V N 0.084 119.998 119.914 -0.001 0.000 2.392 41 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 41 V C 2.772 178.866 176.094 -0.000 0.000 1.059 41 V CA 2.154 64.454 62.300 -0.000 0.000 1.051 41 V CB -0.762 31.061 31.823 -0.000 0.000 0.658 41 V HN 0.573 nan 8.190 nan 0.000 0.455 42 Q N -0.216 119.584 119.800 -0.001 0.000 2.046 42 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 42 Q C 2.271 178.271 176.000 -0.001 0.000 0.975 42 Q CA 1.756 57.559 55.803 -0.001 0.000 0.836 42 Q CB -0.321 28.417 28.738 -0.001 0.000 0.896 42 Q HN 0.604 nan 8.270 nan 0.000 0.428 43 L N -0.072 121.151 121.223 -0.001 0.000 2.046 43 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 43 L C 2.514 179.384 176.870 -0.000 0.000 1.077 43 L CA 1.178 56.017 54.840 -0.001 0.000 0.747 43 L CB -0.667 41.391 42.059 -0.001 0.000 0.896 43 L HN 0.139 nan 8.230 nan 0.000 0.432 44 A N -0.569 122.251 122.820 -0.000 0.000 1.877 44 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 44 A C 2.286 179.870 177.584 -0.000 0.000 1.186 44 A CA 1.748 53.785 52.037 -0.000 0.000 0.620 44 A CB -0.679 18.321 19.000 -0.000 0.000 0.822 44 A HN 0.457 nan 8.150 nan 0.000 0.443 45 Q N 0.308 120.108 119.800 -0.000 0.000 2.197 45 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 45 Q C 1.170 177.170 176.000 -0.000 0.000 0.984 45 Q CA 2.059 57.862 55.803 -0.000 0.000 0.869 45 Q CB -0.263 28.475 28.738 -0.000 0.000 0.906 45 Q HN 0.787 nan 8.270 nan 0.000 0.426 46 E N -1.319 118.880 120.200 -0.000 0.000 2.476 46 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 46 E C 0.766 177.365 176.600 -0.000 0.000 1.064 46 E CA 0.304 56.704 56.400 -0.000 0.000 0.866 46 E CB 0.049 29.749 29.700 -0.000 0.000 0.952 46 E HN 0.639 nan 8.360 nan 0.000 0.492 47 G N 1.916 110.716 108.800 -0.000 0.000 2.234 47 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 47 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 47 G C 0.400 175.300 174.900 -0.000 0.000 0.987 47 G CA 0.202 45.302 45.100 -0.000 0.000 0.625 47 G HN 0.146 nan 8.290 nan 0.000 0.532 48 K N 1.748 122.148 120.400 -0.000 0.000 2.079 48 K HA 0.641 4.961 4.320 -0.000 0.000 0.255 48 K C 1.599 178.199 176.600 -0.000 0.000 1.114 48 K CA 0.662 56.949 56.287 -0.000 0.000 1.056 48 K CB 0.236 32.735 32.500 -0.000 0.000 1.176 48 K HN 0.504 nan 8.250 nan 0.000 0.353 49 A N 2.457 125.276 122.820 -0.000 0.000 1.828 49 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 49 A C 2.120 179.704 177.584 -0.000 0.000 1.203 49 A CA 1.610 53.647 52.037 -0.000 0.000 0.614 49 A CB -0.480 18.520 19.000 -0.000 0.000 0.844 49 A HN 0.775 nan 8.150 nan 0.000 0.445 50 E N -0.527 119.673 120.200 -0.000 0.000 2.097 50 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 50 E C 1.976 178.576 176.600 -0.001 0.000 1.000 50 E CA 1.827 58.227 56.400 -0.000 0.000 0.804 50 E CB -0.128 29.572 29.700 -0.000 0.000 0.740 50 E HN 0.662 nan 8.360 nan 0.000 0.454 51 E N 0.166 120.365 120.200 -0.001 0.000 2.031 51 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 51 E C 1.813 178.412 176.600 -0.001 0.000 0.994 51 E CA 1.598 57.997 56.400 -0.001 0.000 0.800 51 E CB -0.372 29.328 29.700 -0.001 0.000 0.752 51 E HN 0.326 nan 8.360 nan 0.000 0.447 52 A N 0.603 123.423 122.820 -0.001 0.000 1.902 52 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 52 A C 2.322 179.905 177.584 -0.001 0.000 1.181 52 A CA 1.419 53.456 52.037 -0.001 0.000 0.623 52 A CB -0.727 18.273 19.000 -0.001 0.000 0.818 52 A HN 0.352 nan 8.150 nan 0.000 0.443 53 L N -0.682 120.541 121.223 -0.001 0.000 2.027 53 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 53 L C 2.680 179.550 176.870 -0.001 0.000 1.074 53 L CA 1.643 56.483 54.840 -0.001 0.000 0.745 53 L CB -0.541 41.517 42.059 -0.000 0.000 0.898 53 L HN 0.391 nan 8.230 nan 0.000 0.433 54 K N 1.082 121.481 120.400 -0.001 0.000 2.034 54 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 54 K C 1.976 178.575 176.600 -0.001 0.000 1.051 54 K CA 1.939 58.226 56.287 -0.001 0.000 0.931 54 K CB -0.312 32.188 32.500 -0.001 0.000 0.715 54 K HN 0.304 nan 8.250 nan 0.000 0.446 55 I N 0.661 121.231 120.570 -0.002 0.000 2.353 55 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 55 I C 2.712 178.828 176.117 -0.002 0.000 1.119 55 I CA 0.664 61.963 61.300 -0.002 0.000 1.417 55 I CB -0.204 37.795 38.000 -0.002 0.000 1.078 55 I HN 0.307 nan 8.210 nan 0.000 0.421 56 M N 0.923 120.522 119.600 -0.001 0.000 2.106 56 M HA -0.290 4.190 4.480 -0.000 0.000 0.259 56 M C 2.423 178.722 176.300 -0.001 0.000 1.068 56 M CA 2.039 57.338 55.300 -0.001 0.000 1.100 56 M CB -0.206 32.394 32.600 -0.001 0.000 1.351 56 M HN 0.089 nan 8.290 nan 0.000 0.404 57 R N 0.423 120.922 120.500 -0.001 0.000 2.091 57 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 57 R C 2.089 178.388 176.300 -0.002 0.000 1.136 57 R CA 1.709 57.808 56.100 -0.002 0.000 0.959 57 R CB -0.475 29.824 30.300 -0.001 0.000 0.856 57 R HN 0.438 nan 8.270 nan 0.000 0.437 58 K N 0.214 120.612 120.400 -0.003 0.000 2.009 58 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 58 K C 2.237 178.834 176.600 -0.004 0.000 1.049 58 K CA 1.556 57.840 56.287 -0.004 0.000 0.929 58 K CB -0.364 32.134 32.500 -0.004 0.000 0.714 58 K HN 0.210 nan 8.250 nan 0.000 0.440 59 A N 1.773 124.590 122.820 -0.004 0.000 1.873 59 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 59 A C 2.158 179.740 177.584 -0.004 0.000 1.193 59 A CA 2.152 54.186 52.037 -0.004 0.000 0.629 59 A CB -0.751 18.248 19.000 -0.003 0.000 0.826 59 A HN 0.504 nan 8.150 nan 0.000 0.447 60 E N -0.496 119.703 120.200 -0.003 0.000 2.070 60 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 60 E C 2.219 178.818 176.600 -0.003 0.000 1.004 60 E CA 1.623 58.022 56.400 -0.002 0.000 0.805 60 E CB -0.239 29.460 29.700 -0.001 0.000 0.744 60 E HN 0.583 nan 8.360 nan 0.000 0.451 61 S N -0.130 115.567 115.700 -0.004 0.000 2.356 61 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 61 S C 2.060 176.655 174.600 -0.009 0.000 1.032 61 S CA 1.048 59.245 58.200 -0.005 0.000 1.005 61 S CB -0.294 62.903 63.200 -0.005 0.000 0.867 61 S HN 0.362 nan 8.310 nan 0.000 0.449 62 L N 0.807 122.025 121.223 -0.009 0.000 2.083 62 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 62 L C 2.397 179.258 176.870 -0.016 0.000 1.083 62 L CA 1.198 56.030 54.840 -0.013 0.000 0.752 62 L CB -0.544 41.508 42.059 -0.011 0.000 0.899 62 L HN 0.392 nan 8.230 nan 0.000 0.433 63 I N -0.365 120.198 120.570 -0.011 0.000 2.163 63 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 63 I C 2.191 178.301 176.117 -0.012 0.000 1.081 63 I CA 1.304 62.598 61.300 -0.010 0.000 1.353 63 I CB -0.440 37.558 38.000 -0.004 0.000 1.054 63 I HN 0.248 nan 8.210 nan 0.000 0.407 64 D N 1.057 121.453 120.400 -0.007 0.000 2.182 64 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 64 D C 2.169 178.459 176.300 -0.017 0.000 0.986 64 D CA 1.270 55.267 54.000 -0.004 0.000 0.847 64 D CB -0.073 40.728 40.800 0.001 0.000 0.942 64 D HN 0.335 nan 8.370 nan 0.000 0.467 65 K N 0.412 120.799 120.400 -0.023 0.000 2.057 65 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 65 K C 2.134 178.698 176.600 -0.061 0.000 1.050 65 K CA 0.897 57.163 56.287 -0.035 0.000 0.935 65 K CB -0.025 32.458 32.500 -0.028 0.000 0.715 65 K HN -0.011 nan 8.250 nan 0.000 0.439 66 A N 1.385 124.171 122.820 -0.057 0.000 1.978 66 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 66 A C 2.223 179.726 177.584 -0.135 0.000 1.170 66 A CA 1.833 53.823 52.037 -0.078 0.000 0.636 66 A CB -0.487 18.483 19.000 -0.050 0.000 0.810 66 A HN 0.339 nan 8.150 nan 0.000 0.448 67 A N -0.606 122.150 122.820 -0.107 0.000 2.167 67 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 67 A C 1.917 179.346 177.584 -0.258 0.000 1.151 67 A CA 1.191 53.149 52.037 -0.131 0.000 0.735 67 A CB -0.273 18.739 19.000 0.020 0.000 0.802 67 A HN 0.553 nan 8.150 nan 0.000 0.467 68 K N -0.079 120.210 120.400 -0.184 0.000 2.057 68 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 68 K C 1.365 177.800 176.600 -0.275 0.000 1.049 68 K CA 1.043 57.254 56.287 -0.126 0.000 0.931 68 K CB -0.172 32.287 32.500 -0.069 0.000 0.714 68 K HN 0.461 nan 8.250 nan 0.000 0.440 69 G N -0.208 108.354 108.800 -0.396 0.000 2.671 69 G HA2 0.120 4.080 3.960 -0.000 0.000 0.275 69 G HA3 0.120 4.080 3.960 -0.000 0.000 0.275 69 G C -0.018 174.453 174.900 -0.716 0.000 1.368 69 G CA -0.348 44.526 45.100 -0.376 0.000 1.044 69 G HN 0.166 nan 8.290 nan 0.000 0.543 70 S N -1.025 114.535 115.700 -0.234 0.000 2.768 70 S HA 0.127 4.597 4.470 -0.000 0.000 0.246 70 S C 1.304 175.876 174.600 -0.046 0.000 1.006 70 S CA 0.463 58.648 58.200 -0.024 0.000 1.075 70 S CB 0.083 63.354 63.200 0.119 0.000 0.786 70 S HN 0.372 nan 8.310 nan 0.000 0.468 71 T N 2.004 116.485 114.554 -0.122 0.000 2.706 71 T HA 0.233 4.583 4.350 -0.000 0.000 0.255 71 T C 1.434 176.118 174.700 -0.028 0.000 1.048 71 T CA 0.890 62.953 62.100 -0.062 0.000 1.153 71 T CB -0.169 68.656 68.868 -0.071 0.000 0.865 71 T HN 0.361 nan 8.240 nan 0.000 0.414 72 L N -1.725 119.475 121.223 -0.038 0.000 2.515 72 L HA 0.263 4.603 4.340 -0.000 0.000 0.202 72 L C 0.957 177.881 176.870 0.090 0.000 1.056 72 L CA 0.008 54.856 54.840 0.014 0.000 0.847 72 L CB -0.163 41.896 42.059 0.001 0.000 1.131 72 L HN 0.361 nan 8.230 nan 0.000 0.484 73 H N 1.114 120.182 119.070 -0.003 0.000 1.724 73 H HA -0.222 4.334 4.556 -0.000 0.000 0.166 73 H C 0.237 175.564 175.328 -0.003 0.000 1.869 73 H CA 1.019 57.065 56.048 -0.003 0.000 1.774 73 H CB -0.091 29.669 29.762 -0.003 0.000 2.089 73 H HN 0.078 nan 8.280 nan 0.000 0.906 74 K N -1.735 118.752 120.400 0.144 0.000 1.595 74 K HA -0.199 4.121 4.320 -0.000 0.000 0.597 74 K C 0.966 177.592 176.600 0.044 0.000 1.876 74 K CA 1.343 57.657 56.287 0.047 0.000 0.933 74 K CB -1.350 31.172 32.500 0.036 0.000 1.604 74 K HN 0.777 nan 8.250 nan 0.000 0.626 75 N N 0.795 119.509 118.700 0.025 0.000 2.322 75 N HA 0.157 4.897 4.740 -0.000 0.000 0.194 75 N C 1.258 176.780 175.510 0.020 0.000 1.126 75 N CA 0.799 53.860 53.050 0.019 0.000 0.845 75 N CB 0.068 38.560 38.487 0.009 0.000 0.976 75 N HN 0.530 nan 8.380 nan 0.000 0.475 76 A N 1.129 123.966 122.820 0.028 0.000 1.898 76 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 76 A C 2.370 179.966 177.584 0.020 0.000 1.181 76 A CA 1.523 53.575 52.037 0.024 0.000 0.620 76 A CB -0.519 18.499 19.000 0.030 0.000 0.819 76 A HN 0.300 nan 8.150 nan 0.000 0.442 77 A N 0.069 122.905 122.820 0.026 0.000 1.855 77 A HA 0.174 4.494 4.320 -0.000 0.000 0.215 77 A C 2.545 180.138 177.584 0.014 0.000 1.191 77 A CA 2.139 54.187 52.037 0.018 0.000 0.613 77 A CB -1.225 17.788 19.000 0.023 0.000 0.829 77 A HN 1.106 nan 8.150 nan 0.000 0.442 78 A N -0.221 122.609 122.820 0.017 0.000 1.903 78 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 78 A C 2.268 179.857 177.584 0.009 0.000 1.191 78 A CA 2.237 54.281 52.037 0.012 0.000 0.638 78 A CB -0.620 18.387 19.000 0.012 0.000 0.823 78 A HN 0.572 nan 8.150 nan 0.000 0.451 79 R N -0.618 119.887 120.500 0.009 0.000 2.083 79 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 79 R C 2.539 178.843 176.300 0.006 0.000 1.137 79 R CA 1.802 57.906 56.100 0.007 0.000 0.951 79 R CB -0.244 30.061 30.300 0.008 0.000 0.851 79 R HN 0.596 nan 8.270 nan 0.000 0.434 80 R N 0.363 120.867 120.500 0.006 0.000 2.070 80 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 80 R C 2.367 178.669 176.300 0.003 0.000 1.137 80 R CA 1.825 57.928 56.100 0.004 0.000 0.945 80 R CB -0.289 30.013 30.300 0.004 0.000 0.845 80 R HN 0.221 nan 8.270 nan 0.000 0.430 81 K N 0.497 120.899 120.400 0.004 0.000 2.044 81 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 81 K C 2.374 178.975 176.600 0.003 0.000 1.049 81 K CA 1.781 58.069 56.287 0.003 0.000 0.927 81 K CB -0.337 32.166 32.500 0.004 0.000 0.713 81 K HN 0.040 nan 8.250 nan 0.000 0.443 82 S N 0.939 116.641 115.700 0.004 0.000 2.378 82 S HA -0.204 4.266 4.470 -0.000 0.000 0.221 82 S C 1.943 176.544 174.600 0.002 0.000 1.037 82 S CA 1.482 59.684 58.200 0.003 0.000 1.069 82 S CB -0.160 63.042 63.200 0.004 0.000 1.006 82 S HN 0.235 nan 8.310 nan 0.000 0.423 83 R N 0.441 120.942 120.500 0.003 0.000 2.139 83 R HA -0.059 4.281 4.340 -0.000 0.000 0.243 83 R C 2.421 178.722 176.300 0.001 0.000 1.145 83 R CA 1.413 57.514 56.100 0.002 0.000 0.976 83 R CB -0.579 29.722 30.300 0.002 0.000 0.866 83 R HN 0.453 nan 8.270 nan 0.000 0.449 84 L N 0.474 121.697 121.223 0.001 0.000 2.007 84 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 84 L C 2.344 179.215 176.870 0.001 0.000 1.073 84 L CA 1.401 56.242 54.840 0.001 0.000 0.744 84 L CB -0.114 41.946 42.059 0.001 0.000 0.898 84 L HN 0.232 nan 8.230 nan 0.000 0.435 85 M N -0.932 118.668 119.600 0.001 0.000 2.267 85 M HA -0.231 4.249 4.480 -0.000 0.000 0.263 85 M C 2.245 178.545 176.300 0.001 0.000 1.063 85 M CA 1.539 56.840 55.300 0.001 0.000 1.090 85 M CB -0.411 32.190 32.600 0.001 0.000 1.392 85 M HN 0.235 nan 8.290 nan 0.000 0.422 86 R N 0.311 120.812 120.500 0.001 0.000 2.057 86 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 86 R C 2.232 178.533 176.300 0.001 0.000 1.136 86 R CA 1.149 57.250 56.100 0.001 0.000 0.952 86 R CB -0.213 30.088 30.300 0.001 0.000 0.848 86 R HN 0.293 nan 8.270 nan 0.000 0.430 87 K N 0.305 120.705 120.400 0.001 0.000 2.103 87 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 87 K C 2.023 178.623 176.600 0.000 0.000 1.048 87 K CA 1.326 57.613 56.287 0.001 0.000 0.930 87 K CB -0.009 32.491 32.500 0.000 0.000 0.716 87 K HN 0.018 nan 8.250 nan 0.000 0.444 88 V N 0.857 120.771 119.914 0.000 0.000 2.323 88 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 88 V C 2.344 178.438 176.094 0.000 0.000 1.041 88 V CA 1.522 63.822 62.300 0.000 0.000 1.025 88 V CB -0.441 31.382 31.823 0.000 0.000 0.656 88 V HN 0.305 nan 8.190 nan 0.000 0.451 89 R N -0.289 120.211 120.500 0.000 0.000 2.096 89 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 89 R C 2.362 178.662 176.300 0.000 0.000 1.127 89 R CA 1.832 57.932 56.100 0.000 0.000 0.968 89 R CB -0.104 30.197 30.300 0.001 0.000 0.861 89 R HN 0.593 nan 8.270 nan 0.000 0.440 90 Q N -0.008 119.792 119.800 0.000 0.000 2.083 90 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 90 Q C 2.233 178.233 176.000 0.000 0.000 0.969 90 Q CA 1.200 57.004 55.803 0.000 0.000 0.838 90 Q CB 0.042 28.780 28.738 0.000 0.000 0.900 90 Q HN 0.345 nan 8.270 nan 0.000 0.436 91 L N 0.367 121.590 121.223 0.000 0.000 2.131 91 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 91 L C 2.230 179.100 176.870 0.000 0.000 1.092 91 L CA 0.816 55.656 54.840 0.000 0.000 0.759 91 L CB -0.341 41.718 42.059 0.000 0.000 0.903 91 L HN 0.287 nan 8.230 nan 0.000 0.435 92 L N -0.272 120.951 121.223 0.000 0.000 1.994 92 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 92 L C 0.949 177.819 176.870 0.000 0.000 1.071 92 L CA 0.961 55.801 54.840 0.000 0.000 0.745 92 L CB -0.313 41.746 42.059 0.000 0.000 0.892 92 L HN 0.225 nan 8.230 nan 0.000 0.431 93 E N 0.630 120.830 120.200 0.000 0.000 1.833 93 E HA 0.214 4.564 4.350 -0.000 0.000 0.258 93 E C 0.093 176.693 176.600 0.000 0.000 1.257 93 E CA 0.410 56.810 56.400 0.000 0.000 1.003 93 E CB 0.071 29.771 29.700 0.000 0.000 1.068 93 E HN 0.400 nan 8.360 nan 0.000 0.422 94 A N 2.121 124.941 122.820 0.000 0.000 2.029 94 A HA 0.441 4.761 4.320 -0.000 0.000 0.230 94 A C 0.427 178.011 177.584 0.000 0.000 2.841 94 A CA 0.023 52.060 52.037 0.000 0.000 2.008 94 A CB -0.730 18.270 19.000 0.000 0.000 0.283 94 A HN 0.633 nan 8.150 nan 0.000 0.875 95 A N -1.212 121.608 122.820 0.000 0.000 3.567 95 A HA 0.552 4.872 4.320 -0.000 0.000 0.204 95 A C 1.712 179.296 177.584 0.000 0.000 1.299 95 A CA 1.612 53.649 52.037 0.000 0.000 1.177 95 A CB -1.557 17.442 19.000 -0.000 0.000 0.818 95 A HN 2.776 nan 8.150 nan 0.000 0.393 96 G N -0.521 108.279 108.800 0.000 0.000 2.698 96 G HA2 0.429 4.389 3.960 -0.000 0.000 0.233 96 G HA3 0.429 4.389 3.960 -0.000 0.000 0.233 96 G C 0.534 175.434 174.900 -0.000 0.000 1.352 96 G CA 1.875 46.975 45.100 0.000 0.000 0.879 96 G HN 2.898 nan 8.290 nan 0.000 0.567 97 A N -1.684 121.136 122.820 0.000 0.000 2.451 97 A HA 0.194 4.514 4.320 -0.000 0.000 0.273 97 A C -1.260 176.324 177.584 -0.000 0.000 1.384 97 A CA 1.155 53.192 52.037 -0.000 0.000 0.719 97 A CB -1.331 17.669 19.000 -0.000 0.000 1.146 97 A HN 1.864 nan 8.150 nan 0.000 0.353 98 P HA 0.334 nan 4.420 nan 0.000 0.252 98 P C 1.269 178.569 177.300 -0.000 0.000 1.727 98 P CA -0.255 62.845 63.100 -0.000 0.000 1.134 98 P CB 0.153 31.853 31.700 0.000 0.000 1.876 99 L N 3.334 124.557 121.223 -0.000 0.000 1.908 99 L HA -0.164 4.176 4.340 -0.000 0.000 0.227 99 L C 2.425 179.295 176.870 -0.000 0.000 1.087 99 L CA 1.286 56.126 54.840 -0.000 0.000 0.797 99 L CB -0.974 41.085 42.059 -0.000 0.000 0.893 99 L HN 0.166 nan 8.230 nan 0.000 0.432 100 I N 1.037 121.607 120.570 -0.000 0.000 3.055 100 I HA -0.162 4.008 4.170 -0.000 0.000 0.277 100 I C 1.139 177.255 176.117 -0.000 0.000 1.306 100 I CA 0.640 61.940 61.300 -0.000 0.000 1.426 100 I CB -0.945 37.054 38.000 -0.000 0.000 1.081 100 I HN 0.621 nan 8.210 nan 0.000 0.502 101 G N 1.309 110.109 108.800 -0.000 0.000 2.447 101 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.293 101 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.293 101 G C 0.913 175.813 174.900 -0.000 0.000 0.894 101 G CA 0.401 45.501 45.100 -0.000 0.000 1.066 101 G HN 0.629 nan 8.290 nan 0.000 0.503 102 G N 0.676 109.476 108.800 -0.000 0.000 2.700 102 G HA2 0.156 4.116 3.960 -0.000 0.000 0.179 102 G HA3 0.156 4.116 3.960 -0.000 0.000 0.179 102 G C 1.718 176.618 174.900 0.000 0.000 1.497 102 G CA 1.114 46.214 45.100 -0.000 0.000 0.839 102 G HN 1.271 nan 8.290 nan 0.000 0.540 103 G N -0.578 108.222 108.800 0.000 0.000 2.603 103 G HA2 0.236 4.196 3.960 -0.000 0.000 0.214 103 G HA3 0.236 4.196 3.960 -0.000 0.000 0.214 103 G C 0.764 175.665 174.900 0.001 0.000 1.140 103 G CA -0.359 44.741 45.100 0.000 0.000 0.800 103 G HN 0.359 nan 8.290 nan 0.000 0.533 104 L N 2.268 123.492 121.223 0.000 0.000 2.477 104 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 104 L C 0.875 177.745 176.870 0.001 0.000 1.157 104 L CA -0.353 54.487 54.840 0.001 0.000 0.889 104 L CB 1.071 43.131 42.059 0.000 0.000 1.158 104 L HN 0.096 nan 8.230 nan 0.000 0.473 105 S N 3.677 119.377 115.700 0.001 0.000 2.531 105 S HA 0.433 4.903 4.470 -0.000 0.000 0.279 105 S C 0.766 175.366 174.600 0.001 0.000 1.305 105 S CA -0.246 57.955 58.200 0.001 0.000 1.058 105 S CB 0.721 63.921 63.200 0.001 0.000 0.899 105 S HN 0.770 nan 8.310 nan 0.000 0.493 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486