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 2xfz_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG 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 -0.005 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 0.460 119.158 118.700 -0.004 0.000 3.449 9 N HA 0.589 5.329 4.740 -0.000 0.000 0.312 9 N C -1.708 173.801 175.510 -0.002 0.000 1.582 9 N CA -0.419 52.628 53.050 -0.005 0.000 0.850 9 N CB 1.737 40.222 38.487 -0.004 0.000 1.822 9 N HN 0.117 nan 8.380 nan 0.000 0.577 10 L N 0.464 121.686 121.223 -0.001 0.000 5.352 10 L HA -0.027 4.313 4.340 -0.000 0.000 0.241 10 L C -1.096 175.777 176.870 0.004 0.000 1.134 10 L CA -0.064 54.777 54.840 0.002 0.000 0.902 10 L CB 0.473 42.534 42.059 0.003 0.000 1.616 10 L HN 0.526 nan 8.230 nan 0.000 0.360 11 S N 2.750 118.454 115.700 0.007 0.000 3.122 11 S HA 0.224 4.694 4.470 -0.000 0.000 0.249 11 S C 1.105 175.716 174.600 0.018 0.000 1.334 11 S CA 0.440 58.646 58.200 0.011 0.000 1.251 11 S CB 0.543 63.749 63.200 0.010 0.000 1.034 11 S HN 0.644 nan 8.310 nan 0.000 0.478 12 A N 1.279 124.111 122.820 0.020 0.000 2.030 12 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 12 A C 1.855 179.467 177.584 0.047 0.000 1.164 12 A CA 0.449 52.503 52.037 0.029 0.000 0.697 12 A CB -0.372 18.643 19.000 0.026 0.000 0.827 12 A HN 0.590 nan 8.150 nan 0.000 0.457 13 L N -0.449 120.796 121.223 0.037 0.000 2.261 13 L HA -0.055 4.285 4.340 -0.000 0.000 0.216 13 L C 1.885 178.800 176.870 0.076 0.000 1.114 13 L CA 2.261 57.129 54.840 0.046 0.000 0.777 13 L CB -1.231 40.824 42.059 -0.007 0.000 0.910 13 L HN 0.378 nan 8.230 nan 0.000 0.440 14 K N 0.122 120.553 120.400 0.052 0.000 2.026 14 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 14 K C 2.286 178.922 176.600 0.061 0.000 1.048 14 K CA 0.892 57.208 56.287 0.048 0.000 0.929 14 K CB -0.053 32.465 32.500 0.030 0.000 0.713 14 K HN 0.200 nan 8.250 nan 0.000 0.439 15 R N 0.285 120.820 120.500 0.057 0.000 2.170 15 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 15 R C 2.269 178.602 176.300 0.055 0.000 1.145 15 R CA 1.245 57.372 56.100 0.045 0.000 0.984 15 R CB -0.872 29.451 30.300 0.038 0.000 0.869 15 R HN 0.521 nan 8.270 nan 0.000 0.455 16 H N 0.840 119.912 119.070 0.003 0.000 2.363 16 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 16 H C 1.838 177.167 175.328 0.002 0.000 1.074 16 H CA 1.236 57.285 56.048 0.002 0.000 1.354 16 H CB 0.270 30.033 29.762 0.002 0.000 1.397 16 H HN 0.080 nan 8.280 nan 0.000 0.516 17 R N 0.302 120.918 120.500 0.194 0.000 2.105 17 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 17 R C 2.576 178.903 176.300 0.044 0.000 1.135 17 R CA 1.715 57.889 56.100 0.122 0.000 0.967 17 R CB -0.070 30.277 30.300 0.078 0.000 0.861 17 R HN 0.556 nan 8.270 nan 0.000 0.442 18 Q N -0.164 119.650 119.800 0.023 0.000 2.016 18 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 18 Q C 2.245 178.225 176.000 -0.033 0.000 0.978 18 Q CA 1.540 57.342 55.803 -0.001 0.000 0.833 18 Q CB -0.257 28.482 28.738 0.002 0.000 0.895 18 Q HN 0.195 nan 8.270 nan 0.000 0.427 19 S N 0.967 116.626 115.700 -0.068 0.000 2.378 19 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 19 S C 1.961 176.484 174.600 -0.128 0.000 1.052 19 S CA 1.438 59.561 58.200 -0.128 0.000 1.084 19 S CB -0.417 62.632 63.200 -0.252 0.000 0.950 19 S HN 0.317 nan 8.310 nan 0.000 0.440 20 L N 0.810 121.950 121.223 -0.140 0.000 1.989 20 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 20 L C 2.751 179.599 176.870 -0.036 0.000 1.071 20 L CA 1.945 56.739 54.840 -0.077 0.000 0.749 20 L CB -0.560 41.496 42.059 -0.006 0.000 0.890 20 L HN 0.320 nan 8.230 nan 0.000 0.431 21 K N -0.402 119.986 120.400 -0.021 0.000 2.209 21 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 21 K C 2.244 178.833 176.600 -0.019 0.000 1.048 21 K CA 1.019 57.298 56.287 -0.013 0.000 0.940 21 K CB -0.100 32.397 32.500 -0.005 0.000 0.729 21 K HN 0.312 nan 8.250 nan 0.000 0.451 22 R N 0.441 120.924 120.500 -0.028 0.000 2.075 22 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 22 R C 2.402 178.684 176.300 -0.030 0.000 1.114 22 R CA 0.703 56.786 56.100 -0.028 0.000 0.972 22 R CB -0.201 30.081 30.300 -0.030 0.000 0.869 22 R HN 0.167 nan 8.270 nan 0.000 0.437 23 R N 1.494 121.970 120.500 -0.039 0.000 2.094 23 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 23 R C 2.314 178.599 176.300 -0.024 0.000 1.137 23 R CA 1.602 57.681 56.100 -0.035 0.000 0.943 23 R CB -0.501 29.773 30.300 -0.043 0.000 0.850 23 R HN 0.190 nan 8.270 nan 0.000 0.433 24 L N 1.265 122.476 121.223 -0.021 0.000 2.042 24 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 24 L C 2.329 179.190 176.870 -0.016 0.000 1.076 24 L CA 2.101 56.932 54.840 -0.015 0.000 0.749 24 L CB -0.987 41.066 42.059 -0.011 0.000 0.893 24 L HN 0.358 nan 8.230 nan 0.000 0.432 25 R N -0.029 120.460 120.500 -0.018 0.000 2.073 25 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 25 R C 2.029 178.314 176.300 -0.023 0.000 1.134 25 R CA 1.856 57.944 56.100 -0.020 0.000 0.952 25 R CB -0.090 30.197 30.300 -0.021 0.000 0.850 25 R HN 0.571 nan 8.270 nan 0.000 0.433 26 N N 0.582 119.267 118.700 -0.025 0.000 2.216 26 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 26 N C 1.592 177.090 175.510 -0.021 0.000 1.017 26 N CA 0.943 53.977 53.050 -0.026 0.000 0.861 26 N CB -0.095 38.377 38.487 -0.024 0.000 0.986 26 N HN 0.292 nan 8.380 nan 0.000 0.428 27 K N 1.391 121.781 120.400 -0.018 0.000 2.057 27 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 27 K C 2.036 178.628 176.600 -0.013 0.000 1.050 27 K CA 1.086 57.365 56.287 -0.014 0.000 0.935 27 K CB -0.048 32.445 32.500 -0.012 0.000 0.715 27 K HN 0.025 nan 8.250 nan 0.000 0.439 28 A N 2.664 125.476 122.820 -0.014 0.000 1.849 28 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 28 A C 1.963 179.539 177.584 -0.014 0.000 1.225 28 A CA 2.684 54.713 52.037 -0.013 0.000 0.653 28 A CB -0.930 18.061 19.000 -0.013 0.000 0.844 28 A HN 0.573 nan 8.150 nan 0.000 0.453 29 K N -1.267 119.122 120.400 -0.018 0.000 2.211 29 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 29 K C 1.870 178.460 176.600 -0.017 0.000 1.047 29 K CA 1.373 57.649 56.287 -0.019 0.000 0.935 29 K CB -0.187 32.298 32.500 -0.025 0.000 0.728 29 K HN 0.215 nan 8.250 nan 0.000 0.452 30 K N 1.468 121.857 120.400 -0.017 0.000 2.026 30 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 30 K C 2.494 179.088 176.600 -0.010 0.000 1.048 30 K CA 2.016 58.295 56.287 -0.014 0.000 0.929 30 K CB -0.315 32.178 32.500 -0.013 0.000 0.713 30 K HN 0.423 nan 8.250 nan 0.000 0.439 31 S N 0.459 116.154 115.700 -0.009 0.000 2.402 31 S HA -0.053 4.417 4.470 -0.000 0.000 0.229 31 S C 2.221 176.817 174.600 -0.007 0.000 1.021 31 S CA 1.018 59.214 58.200 -0.007 0.000 0.974 31 S CB -0.170 63.026 63.200 -0.006 0.000 0.800 31 S HN 0.279 nan 8.310 nan 0.000 0.484 32 A N 2.029 124.844 122.820 -0.008 0.000 1.930 32 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 32 A C 2.114 179.693 177.584 -0.008 0.000 1.175 32 A CA 1.199 53.231 52.037 -0.008 0.000 0.627 32 A CB -0.735 18.260 19.000 -0.009 0.000 0.815 32 A HN 0.561 nan 8.150 nan 0.000 0.443 33 I N -0.458 120.107 120.570 -0.009 0.000 2.060 33 I HA -0.303 3.867 4.170 -0.000 0.000 0.233 33 I C 2.409 178.523 176.117 -0.006 0.000 1.054 33 I CA 1.797 63.092 61.300 -0.008 0.000 1.318 33 I CB -0.560 37.435 38.000 -0.009 0.000 1.054 33 I HN 0.267 nan 8.210 nan 0.000 0.395 34 K N 0.509 120.906 120.400 -0.005 0.000 2.056 34 K HA -0.321 3.999 4.320 -0.000 0.000 0.225 34 K C 2.024 178.621 176.600 -0.003 0.000 1.053 34 K CA 3.106 59.391 56.287 -0.004 0.000 0.966 34 K CB -1.019 31.479 32.500 -0.004 0.000 0.735 34 K HN 0.607 nan 8.250 nan 0.000 0.455 35 T N 1.261 115.813 114.554 -0.004 0.000 2.580 35 T HA -0.181 4.169 4.350 -0.000 0.000 0.265 35 T C 1.861 176.559 174.700 -0.003 0.000 1.063 35 T CA 1.303 63.401 62.100 -0.003 0.000 1.170 35 T CB -0.563 68.302 68.868 -0.004 0.000 0.863 35 T HN -0.001 nan 8.240 nan 0.000 0.418 36 L N 1.657 122.878 121.223 -0.004 0.000 2.129 36 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 36 L C 2.904 179.772 176.870 -0.003 0.000 1.087 36 L CA 1.651 56.489 54.840 -0.003 0.000 0.757 36 L CB -1.780 40.277 42.059 -0.004 0.000 0.896 36 L HN 0.412 nan 8.230 nan 0.000 0.434 37 S N -0.573 115.125 115.700 -0.003 0.000 2.368 37 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 37 S C 1.940 176.539 174.600 -0.002 0.000 1.029 37 S CA 1.087 59.286 58.200 -0.002 0.000 0.988 37 S CB 0.031 63.229 63.200 -0.002 0.000 0.838 37 S HN 0.448 nan 8.310 nan 0.000 0.462 38 K N 1.096 121.495 120.400 -0.002 0.000 2.098 38 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 38 K C 2.166 178.765 176.600 -0.001 0.000 1.051 38 K CA 0.618 56.904 56.287 -0.001 0.000 0.957 38 K CB -0.114 32.386 32.500 -0.001 0.000 0.738 38 K HN 0.140 nan 8.250 nan 0.000 0.447 39 K N 0.962 121.361 120.400 -0.002 0.000 2.218 39 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 39 K C 1.850 178.449 176.600 -0.001 0.000 1.046 39 K CA 1.310 57.596 56.287 -0.002 0.000 0.933 39 K CB -0.017 32.482 32.500 -0.002 0.000 0.728 39 K HN 0.155 nan 8.250 nan 0.000 0.454 40 A N 1.637 124.457 122.820 -0.001 0.000 1.831 40 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 40 A C 2.028 179.611 177.584 -0.001 0.000 1.223 40 A CA 1.280 53.317 52.037 -0.001 0.000 0.604 40 A CB -0.804 18.195 19.000 -0.001 0.000 0.878 40 A HN 0.485 nan 8.150 nan 0.000 0.450 41 I N -2.295 118.274 120.570 -0.001 0.000 2.730 41 I HA -0.287 3.883 4.170 -0.000 0.000 0.266 41 I C 2.061 178.178 176.117 -0.001 0.000 1.228 41 I CA 2.331 63.630 61.300 -0.001 0.000 1.445 41 I CB -0.384 37.616 38.000 -0.001 0.000 1.102 41 I HN 0.335 nan 8.210 nan 0.000 0.464 42 Q N 1.571 121.371 119.800 -0.001 0.000 2.165 42 Q HA 0.108 4.448 4.340 -0.000 0.000 0.197 42 Q C 2.107 178.107 176.000 -0.001 0.000 0.952 42 Q CA 1.291 57.093 55.803 -0.001 0.000 0.848 42 Q CB -0.202 28.536 28.738 -0.001 0.000 0.931 42 Q HN 0.649 nan 8.270 nan 0.000 0.470 43 L N -0.221 121.002 121.223 -0.001 0.000 2.201 43 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 43 L C 2.186 179.055 176.870 -0.001 0.000 1.105 43 L CA 0.863 55.702 54.840 -0.001 0.000 0.775 43 L CB -0.612 41.447 42.059 -0.001 0.000 0.913 43 L HN 0.223 nan 8.230 nan 0.000 0.440 44 A N -0.172 122.647 122.820 -0.001 0.000 1.872 44 A HA -0.207 4.113 4.320 -0.000 0.000 0.214 44 A C 2.324 179.908 177.584 -0.000 0.000 1.187 44 A CA 1.343 53.380 52.037 -0.000 0.000 0.614 44 A CB -0.511 18.489 19.000 -0.000 0.000 0.826 44 A HN 0.419 nan 8.150 nan 0.000 0.442 45 Q N 0.152 119.951 119.800 -0.000 0.000 2.167 45 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 45 Q C 1.821 177.821 176.000 -0.000 0.000 0.970 45 Q CA 1.981 57.784 55.803 -0.000 0.000 0.855 45 Q CB -0.235 28.503 28.738 -0.000 0.000 0.911 45 Q HN 0.801 nan 8.270 nan 0.000 0.438 46 E N -0.860 119.340 120.200 -0.000 0.000 1.999 46 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 46 E C 0.931 177.531 176.600 -0.000 0.000 0.995 46 E CA 1.421 57.821 56.400 -0.000 0.000 0.825 46 E CB 0.104 29.803 29.700 -0.000 0.000 0.777 46 E HN 0.427 nan 8.360 nan 0.000 0.459 47 G N -0.602 108.198 108.800 -0.000 0.000 2.440 47 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.114 47 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.114 47 G C -0.933 173.966 174.900 -0.000 0.000 0.940 47 G CA -0.168 44.932 45.100 -0.000 0.000 1.305 47 G HN 0.068 nan 8.290 nan 0.000 0.525 48 K N 1.593 121.993 120.400 -0.000 0.000 4.146 48 K HA -0.208 4.112 4.320 -0.000 0.000 0.271 48 K C 1.678 178.278 176.600 -0.001 0.000 0.745 48 K CA 0.832 57.119 56.287 -0.000 0.000 0.571 48 K CB -1.585 30.915 32.500 -0.001 0.000 1.967 48 K HN 1.042 nan 8.250 nan 0.000 0.415 49 A N 0.367 123.187 122.820 -0.000 0.000 2.093 49 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 49 A C 2.201 179.785 177.584 -0.000 0.000 1.162 49 A CA 1.999 54.036 52.037 -0.000 0.000 0.655 49 A CB -0.190 18.809 19.000 -0.000 0.000 0.805 49 A HN 0.705 nan 8.150 nan 0.000 0.461 50 E N 0.139 120.339 120.200 -0.001 0.000 2.004 50 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 50 E C 2.026 178.626 176.600 -0.001 0.000 0.987 50 E CA 1.078 57.477 56.400 -0.001 0.000 0.822 50 E CB -0.309 29.391 29.700 -0.001 0.000 0.779 50 E HN 0.787 nan 8.360 nan 0.000 0.458 51 E N 0.646 120.845 120.200 -0.001 0.000 2.267 51 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 51 E C 1.780 178.379 176.600 -0.001 0.000 0.998 51 E CA 0.966 57.365 56.400 -0.001 0.000 0.830 51 E CB -0.228 29.472 29.700 -0.001 0.000 0.751 51 E HN 0.301 nan 8.360 nan 0.000 0.491 52 A N 1.834 124.654 122.820 -0.001 0.000 1.837 52 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 52 A C 2.180 179.764 177.584 -0.001 0.000 1.210 52 A CA 1.842 53.879 52.037 -0.001 0.000 0.632 52 A CB -0.942 18.057 19.000 -0.001 0.000 0.843 52 A HN 0.253 nan 8.150 nan 0.000 0.448 53 L N 0.303 121.526 121.223 -0.001 0.000 2.043 53 L HA -0.236 4.103 4.340 -0.000 0.000 0.212 53 L C 2.460 179.329 176.870 -0.001 0.000 1.075 53 L CA 2.464 57.303 54.840 -0.001 0.000 0.752 53 L CB -0.859 41.200 42.059 -0.001 0.000 0.891 53 L HN 0.598 nan 8.230 nan 0.000 0.432 54 K N -0.126 120.274 120.400 -0.001 0.000 2.089 54 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 54 K C 2.026 178.625 176.600 -0.002 0.000 1.048 54 K CA 1.669 57.955 56.287 -0.001 0.000 0.926 54 K CB -0.077 32.423 32.500 -0.001 0.000 0.714 54 K HN 0.199 nan 8.250 nan 0.000 0.448 55 I N 1.202 121.771 120.570 -0.002 0.000 2.286 55 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 55 I C 2.498 178.613 176.117 -0.002 0.000 1.104 55 I CA 1.064 62.363 61.300 -0.002 0.000 1.397 55 I CB -0.902 37.097 38.000 -0.002 0.000 1.072 55 I HN 0.434 nan 8.210 nan 0.000 0.417 56 M N 0.442 120.041 119.600 -0.002 0.000 2.195 56 M HA -0.283 4.197 4.480 -0.000 0.000 0.260 56 M C 2.321 178.620 176.300 -0.002 0.000 1.066 56 M CA 1.768 57.067 55.300 -0.002 0.000 1.089 56 M CB -0.057 32.542 32.600 -0.001 0.000 1.377 56 M HN 0.014 nan 8.290 nan 0.000 0.411 57 R N 0.518 121.017 120.500 -0.002 0.000 2.075 57 R HA -0.150 4.190 4.340 -0.000 0.000 0.230 57 R C 2.129 178.427 176.300 -0.003 0.000 1.140 57 R CA 1.945 58.044 56.100 -0.002 0.000 0.928 57 R CB -0.538 29.761 30.300 -0.002 0.000 0.834 57 R HN 0.192 nan 8.270 nan 0.000 0.429 58 K N 0.355 120.753 120.400 -0.003 0.000 2.293 58 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 58 K C 1.554 178.151 176.600 -0.005 0.000 1.045 58 K CA 1.610 57.894 56.287 -0.004 0.000 0.933 58 K CB -0.280 32.218 32.500 -0.004 0.000 0.736 58 K HN 0.277 nan 8.250 nan 0.000 0.463 59 A N 0.543 123.361 122.820 -0.004 0.000 1.832 59 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 59 A C 2.123 179.704 177.584 -0.004 0.000 1.204 59 A CA 1.505 53.540 52.037 -0.004 0.000 0.606 59 A CB -0.866 18.132 19.000 -0.003 0.000 0.849 59 A HN 0.534 nan 8.150 nan 0.000 0.445 60 E N -0.008 120.190 120.200 -0.003 0.000 2.114 60 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 60 E C 2.131 178.729 176.600 -0.004 0.000 1.008 60 E CA 1.684 58.083 56.400 -0.002 0.000 0.810 60 E CB -0.208 29.491 29.700 -0.001 0.000 0.739 60 E HN 0.550 nan 8.360 nan 0.000 0.456 61 S N 0.075 115.772 115.700 -0.005 0.000 2.378 61 S HA -0.208 4.262 4.470 -0.000 0.000 0.221 61 S C 2.015 176.610 174.600 -0.009 0.000 1.037 61 S CA 1.702 59.899 58.200 -0.006 0.000 1.069 61 S CB -0.486 62.710 63.200 -0.006 0.000 1.006 61 S HN 0.380 nan 8.310 nan 0.000 0.423 62 L N 1.063 122.280 121.223 -0.010 0.000 2.189 62 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 62 L C 2.264 179.124 176.870 -0.017 0.000 1.097 62 L CA 1.050 55.881 54.840 -0.014 0.000 0.764 62 L CB -0.449 41.602 42.059 -0.013 0.000 0.900 62 L HN 0.441 nan 8.230 nan 0.000 0.436 63 I N -0.464 120.098 120.570 -0.012 0.000 2.110 63 I HA -0.295 3.875 4.170 -0.000 0.000 0.236 63 I C 1.998 178.107 176.117 -0.015 0.000 1.068 63 I CA 1.711 63.004 61.300 -0.012 0.000 1.333 63 I CB -0.433 37.564 38.000 -0.005 0.000 1.054 63 I HN 0.230 nan 8.210 nan 0.000 0.402 64 D N 1.068 121.462 120.400 -0.009 0.000 2.116 64 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 64 D C 2.115 178.402 176.300 -0.021 0.000 0.998 64 D CA 1.079 55.075 54.000 -0.007 0.000 0.836 64 D CB -0.137 40.662 40.800 -0.001 0.000 0.951 64 D HN 0.087 nan 8.370 nan 0.000 0.449 65 K N 0.206 120.592 120.400 -0.022 0.000 2.228 65 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 65 K C 1.839 178.408 176.600 -0.052 0.000 1.045 65 K CA 1.111 57.380 56.287 -0.030 0.000 0.931 65 K CB -0.188 32.298 32.500 -0.024 0.000 0.727 65 K HN 0.207 nan 8.250 nan 0.000 0.458 66 A N 0.397 123.182 122.820 -0.058 0.000 1.997 66 A HA 0.177 4.497 4.320 -0.000 0.000 0.212 66 A C 2.184 179.678 177.584 -0.151 0.000 1.178 66 A CA 0.961 52.945 52.037 -0.089 0.000 0.698 66 A CB -0.120 18.842 19.000 -0.063 0.000 0.842 66 A HN 0.224 nan 8.150 nan 0.000 0.458 67 A N 0.152 122.911 122.820 -0.102 0.000 2.178 67 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 67 A C 1.950 179.437 177.584 -0.163 0.000 1.157 67 A CA 1.447 53.429 52.037 -0.091 0.000 0.689 67 A CB -0.321 18.691 19.000 0.020 0.000 0.787 67 A HN 0.531 nan 8.150 nan 0.000 0.465 68 K N -0.127 120.180 120.400 -0.156 0.000 1.980 68 K HA 0.029 4.349 4.320 -0.000 0.000 0.208 68 K C 1.599 178.060 176.600 -0.233 0.000 1.043 68 K CA 0.820 57.045 56.287 -0.104 0.000 0.938 68 K CB -0.490 31.975 32.500 -0.058 0.000 0.724 68 K HN 0.419 nan 8.250 nan 0.000 0.438 69 G N 0.245 108.882 108.800 -0.272 0.000 2.486 69 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.272 69 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.272 69 G C 0.244 174.807 174.900 -0.561 0.000 1.426 69 G CA -0.411 44.539 45.100 -0.250 0.000 1.058 69 G HN 0.162 nan 8.290 nan 0.000 0.531 70 S N -0.463 115.110 115.700 -0.211 0.000 2.679 70 S HA 0.105 4.575 4.470 -0.000 0.000 0.233 70 S C 1.794 176.354 174.600 -0.067 0.000 0.951 70 S CA 0.211 58.390 58.200 -0.035 0.000 0.973 70 S CB -0.070 63.191 63.200 0.100 0.000 0.778 70 S HN 0.557 nan 8.310 nan 0.000 0.477 71 T N 2.443 116.892 114.554 -0.174 0.000 2.577 71 T HA 0.057 4.407 4.350 -0.000 0.000 0.241 71 T C 1.671 176.338 174.700 -0.054 0.000 1.163 71 T CA 0.557 62.601 62.100 -0.094 0.000 1.401 71 T CB -0.402 68.405 68.868 -0.101 0.000 0.956 71 T HN 0.247 nan 8.240 nan 0.000 0.397 72 L N -0.720 120.461 121.223 -0.069 0.000 2.071 72 L HA 0.098 4.438 4.340 -0.000 0.000 0.201 72 L C 0.789 177.703 176.870 0.074 0.000 1.076 72 L CA 0.889 55.725 54.840 -0.007 0.000 0.755 72 L CB -0.240 41.809 42.059 -0.017 0.000 0.915 72 L HN 0.492 nan 8.230 nan 0.000 0.445 73 H N 0.406 119.474 119.070 -0.004 0.000 2.741 73 H HA -0.172 4.384 4.556 0.000 0.000 0.323 73 H C 0.063 175.389 175.328 -0.003 0.000 1.163 73 H CA 0.842 56.887 56.048 -0.004 0.000 1.124 73 H CB -0.172 29.587 29.762 -0.004 0.000 1.035 73 H HN 0.268 nan 8.280 nan 0.000 0.790 74 K N -1.112 119.375 120.400 0.144 0.000 1.158 74 K HA -0.188 4.132 4.320 -0.000 0.000 0.761 74 K C 0.911 177.538 176.600 0.045 0.000 1.935 74 K CA 1.003 57.317 56.287 0.045 0.000 1.254 74 K CB -1.121 31.396 32.500 0.029 0.000 2.305 74 K HN 0.912 nan 8.250 nan 0.000 0.429 75 N N 0.540 119.254 118.700 0.023 0.000 2.485 75 N HA 0.075 4.815 4.740 -0.000 0.000 0.199 75 N C 1.055 176.577 175.510 0.019 0.000 1.236 75 N CA 0.819 53.880 53.050 0.019 0.000 0.852 75 N CB 0.090 38.583 38.487 0.009 0.000 1.018 75 N HN 0.515 nan 8.380 nan 0.000 0.457 76 A N 0.848 123.684 122.820 0.026 0.000 1.975 76 A HA 0.310 4.630 4.320 -0.000 0.000 0.215 76 A C 2.369 179.966 177.584 0.021 0.000 1.170 76 A CA 0.850 52.901 52.037 0.022 0.000 0.656 76 A CB -0.415 18.601 19.000 0.027 0.000 0.821 76 A HN 0.372 nan 8.150 nan 0.000 0.449 77 A N -0.149 122.688 122.820 0.028 0.000 2.070 77 A HA 0.227 4.547 4.320 -0.000 0.000 0.220 77 A C 2.281 179.874 177.584 0.015 0.000 1.159 77 A CA 1.844 53.893 52.037 0.021 0.000 0.656 77 A CB -0.575 18.442 19.000 0.028 0.000 0.800 77 A HN 0.846 nan 8.150 nan 0.000 0.453 78 A N -0.477 122.352 122.820 0.016 0.000 1.871 78 A HA 0.038 4.358 4.320 -0.000 0.000 0.211 78 A C 2.150 179.739 177.584 0.008 0.000 1.207 78 A CA 1.137 53.181 52.037 0.011 0.000 0.620 78 A CB -0.480 18.527 19.000 0.011 0.000 0.860 78 A HN 0.457 nan 8.150 nan 0.000 0.450 79 R N -0.490 120.015 120.500 0.009 0.000 2.133 79 R HA -0.199 4.141 4.340 -0.000 0.000 0.247 79 R C 2.319 178.623 176.300 0.005 0.000 1.151 79 R CA 1.605 57.709 56.100 0.007 0.000 0.971 79 R CB -0.171 30.133 30.300 0.007 0.000 0.866 79 R HN 0.350 nan 8.270 nan 0.000 0.447 80 R N 0.802 121.305 120.500 0.006 0.000 2.075 80 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 80 R C 2.193 178.495 176.300 0.003 0.000 1.140 80 R CA 1.798 57.900 56.100 0.004 0.000 0.928 80 R CB -0.717 29.584 30.300 0.003 0.000 0.834 80 R HN 0.283 nan 8.270 nan 0.000 0.429 81 K N 1.186 121.588 120.400 0.003 0.000 2.044 81 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 81 K C 2.052 178.653 176.600 0.003 0.000 1.049 81 K CA 2.012 58.301 56.287 0.003 0.000 0.927 81 K CB -0.363 32.139 32.500 0.003 0.000 0.713 81 K HN 0.287 nan 8.250 nan 0.000 0.443 82 S N 0.666 116.368 115.700 0.003 0.000 2.520 82 S HA -0.151 4.319 4.470 -0.000 0.000 0.249 82 S C 1.683 176.284 174.600 0.002 0.000 0.983 82 S CA 1.041 59.243 58.200 0.003 0.000 0.958 82 S CB -0.181 63.021 63.200 0.003 0.000 0.750 82 S HN 0.282 nan 8.310 nan 0.000 0.527 83 R N -0.912 119.590 120.500 0.002 0.000 2.215 83 R HA 0.361 4.701 4.340 -0.000 0.000 0.190 83 R C 2.125 178.425 176.300 0.001 0.000 0.968 83 R CA 0.117 56.218 56.100 0.002 0.000 1.122 83 R CB -0.676 29.625 30.300 0.002 0.000 1.151 83 R HN 0.209 nan 8.270 nan 0.000 0.582 84 L N 2.488 123.711 121.223 0.001 0.000 1.957 84 L HA -0.278 4.062 4.340 -0.000 0.000 0.228 84 L C 2.309 179.179 176.870 0.000 0.000 1.086 84 L CA 2.462 57.302 54.840 0.000 0.000 0.796 84 L CB -0.901 41.158 42.059 0.000 0.000 0.900 84 L HN 0.301 nan 8.230 nan 0.000 0.439 85 M N -1.474 118.126 119.600 0.000 0.000 2.117 85 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 85 M C 2.186 178.486 176.300 0.001 0.000 1.065 85 M CA 1.720 57.020 55.300 0.000 0.000 1.114 85 M CB -1.034 31.566 32.600 0.001 0.000 1.361 85 M HN 0.155 nan 8.290 nan 0.000 0.408 86 R N 1.345 121.845 120.500 0.001 0.000 2.185 86 R HA -0.193 4.147 4.340 -0.000 0.000 0.247 86 R C 1.731 178.031 176.300 0.001 0.000 1.159 86 R CA 2.036 58.136 56.100 0.001 0.000 0.988 86 R CB -0.346 29.954 30.300 0.001 0.000 0.871 86 R HN 0.402 nan 8.270 nan 0.000 0.458 87 K N -0.491 119.909 120.400 0.000 0.000 2.099 87 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 87 K C 2.003 178.603 176.600 0.000 0.000 1.047 87 K CA 0.945 57.232 56.287 0.000 0.000 0.963 87 K CB -0.220 32.280 32.500 0.000 0.000 0.759 87 K HN -0.028 nan 8.250 nan 0.000 0.451 88 V N 1.519 121.433 119.914 0.000 0.000 2.380 88 V HA -0.285 3.834 4.120 -0.000 0.000 0.251 88 V C 2.479 178.573 176.094 0.000 0.000 1.063 88 V CA 2.139 64.439 62.300 -0.000 0.000 1.055 88 V CB -0.535 31.288 31.823 -0.000 0.000 0.657 88 V HN 0.336 nan 8.190 nan 0.000 0.455 89 R N -0.036 120.464 120.500 0.000 0.000 2.075 89 R HA -0.210 4.130 4.340 -0.000 0.000 0.230 89 R C 2.476 178.776 176.300 0.000 0.000 1.140 89 R CA 2.089 58.189 56.100 0.000 0.000 0.928 89 R CB -0.307 29.993 30.300 0.000 0.000 0.834 89 R HN 0.578 nan 8.270 nan 0.000 0.429 90 Q N 0.138 119.938 119.800 0.000 0.000 2.234 90 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 90 Q C 2.136 178.136 176.000 0.000 0.000 0.980 90 Q CA 1.331 57.134 55.803 0.000 0.000 0.869 90 Q CB -0.021 28.718 28.738 0.000 0.000 0.912 90 Q HN 0.430 nan 8.270 nan 0.000 0.436 91 L N -0.263 120.960 121.223 0.000 0.000 2.034 91 L HA -0.122 4.218 4.340 -0.000 0.000 0.203 91 L C 2.133 179.003 176.870 -0.000 0.000 1.074 91 L CA 0.741 55.581 54.840 -0.000 0.000 0.748 91 L CB -0.405 41.654 42.059 -0.000 0.000 0.905 91 L HN 0.228 nan 8.230 nan 0.000 0.439 92 L N 0.504 121.727 121.223 -0.000 0.000 2.447 92 L HA -0.195 4.144 4.340 -0.000 0.000 0.225 92 L C 2.683 179.553 176.870 -0.000 0.000 1.148 92 L CA 0.616 55.456 54.840 -0.000 0.000 0.808 92 L CB -0.558 41.501 42.059 -0.000 0.000 0.928 92 L HN 0.425 nan 8.230 nan 0.000 0.448 93 E N 1.867 122.067 120.200 0.000 0.000 2.209 93 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 93 E C 1.140 177.740 176.600 0.000 0.000 0.993 93 E CA 1.105 57.505 56.400 0.000 0.000 0.819 93 E CB 0.025 29.725 29.700 0.000 0.000 0.745 93 E HN 0.360 nan 8.360 nan 0.000 0.477 94 A N 1.098 123.918 122.820 -0.000 0.000 3.030 94 A HA 0.455 4.775 4.320 -0.000 0.000 0.273 94 A C 0.492 178.076 177.584 -0.000 0.000 1.841 94 A CA 0.666 52.703 52.037 -0.000 0.000 1.479 94 A CB -1.378 17.622 19.000 -0.000 0.000 1.048 94 A HN 0.671 nan 8.150 nan 0.000 0.612 95 A N 0.030 122.850 122.820 -0.000 0.000 1.977 95 A HA 0.113 4.433 4.320 -0.000 0.000 0.256 95 A C 1.181 178.765 177.584 -0.000 0.000 1.365 95 A CA 1.259 53.296 52.037 -0.000 0.000 0.721 95 A CB -1.252 17.748 19.000 -0.000 0.000 1.192 95 A HN 2.152 nan 8.150 nan 0.000 0.289 96 G N 0.193 108.992 108.800 -0.000 0.000 2.917 96 G HA2 0.742 4.702 3.960 -0.000 0.000 0.202 96 G HA3 0.742 4.702 3.960 -0.000 0.000 0.202 96 G C 0.797 175.697 174.900 -0.000 0.000 1.302 96 G CA 1.650 46.750 45.100 -0.000 0.000 0.685 96 G HN 2.799 nan 8.290 nan 0.000 0.914 97 A N 0.572 123.392 122.820 -0.000 0.000 2.348 97 A HA 0.131 4.451 4.320 -0.000 0.000 0.653 97 A C -2.115 175.469 177.584 -0.000 0.000 0.215 97 A CA 0.322 52.359 52.037 -0.000 0.000 0.165 97 A CB -1.480 17.520 19.000 -0.000 0.000 3.786 97 A HN 0.625 nan 8.150 nan 0.000 0.522 98 P HA 0.167 nan 4.420 nan 0.000 0.263 98 P C 1.223 178.523 177.300 -0.000 0.000 1.345 98 P CA 0.117 63.217 63.100 -0.000 0.000 1.119 98 P CB 0.518 32.218 31.700 -0.000 0.000 1.363 99 L N 4.858 126.081 121.223 -0.000 0.000 1.934 99 L HA -0.166 4.174 4.340 -0.000 0.000 0.227 99 L C 1.153 178.023 176.870 -0.000 0.000 1.084 99 L CA 1.540 56.380 54.840 -0.000 0.000 0.790 99 L CB -0.365 41.694 42.059 -0.000 0.000 0.896 99 L HN 0.182 nan 8.230 nan 0.000 0.437 100 I N 0.369 120.939 120.570 -0.000 0.000 2.588 100 I HA 0.082 4.252 4.170 -0.000 0.000 0.283 100 I C 1.318 177.435 176.117 -0.000 0.000 1.119 100 I CA 0.486 61.786 61.300 -0.000 0.000 1.419 100 I CB 1.398 39.398 38.000 -0.000 0.000 1.394 100 I HN 0.246 nan 8.210 nan 0.000 0.562 101 G N 6.007 114.807 108.800 -0.000 0.000 2.650 101 G HA2 0.047 4.007 3.960 -0.000 0.000 0.214 101 G HA3 0.047 4.007 3.960 -0.000 0.000 0.214 101 G C 0.805 175.704 174.900 -0.000 0.000 1.136 101 G CA 0.269 45.369 45.100 -0.000 0.000 0.789 101 G HN 0.866 nan 8.290 nan 0.000 0.536 102 G N -1.029 107.771 108.800 -0.000 0.000 2.562 102 G HA2 0.436 4.396 3.960 -0.000 0.000 0.233 102 G HA3 0.436 4.396 3.960 -0.000 0.000 0.233 102 G C 1.293 176.193 174.900 -0.000 0.000 1.266 102 G CA 0.284 45.384 45.100 -0.000 0.000 0.852 102 G HN 1.248 nan 8.290 nan 0.000 0.581 103 G N 0.740 109.540 108.800 -0.000 0.000 5.229 103 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.250 103 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.250 103 G C 0.603 175.503 174.900 0.000 0.000 1.380 103 G CA 0.755 45.855 45.100 -0.000 0.000 0.933 103 G HN 1.415 nan 8.290 nan 0.000 0.731 104 L N 2.713 123.936 121.223 0.000 0.000 2.467 104 L HA 0.611 4.951 4.340 -0.000 0.000 0.270 104 L C 1.330 178.200 176.870 0.000 0.000 1.205 104 L CA 0.743 55.583 54.840 0.000 0.000 0.828 104 L CB 1.118 43.177 42.059 0.000 0.000 1.101 104 L HN 1.075 nan 8.230 nan 0.000 0.479 105 S N 3.256 118.956 115.700 0.000 0.000 2.669 105 S HA 0.810 5.280 4.470 -0.000 0.000 0.270 105 S C 0.170 174.770 174.600 0.000 0.000 1.225 105 S CA -0.435 57.766 58.200 0.001 0.000 0.991 105 S CB 0.983 64.183 63.200 0.001 0.000 0.987 105 S HN 1.025 nan 8.310 nan 0.000 0.552 106 A N 0.000 122.820 122.820 0.000 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