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 1fg8_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRDLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 Q N 0.483 120.288 119.800 0.009 0.000 2.333 2 Q HA 0.702 5.042 4.340 -0.001 0.000 0.267 2 Q C -1.234 174.772 176.000 0.010 0.000 1.012 2 Q CA -0.711 55.096 55.803 0.006 0.000 0.824 2 Q CB 1.362 30.109 28.738 0.014 0.000 1.290 2 Q HN 0.391 nan 8.270 nan 0.000 0.449 3 I N 3.834 124.403 120.570 -0.001 0.000 2.382 3 I HA 0.255 4.424 4.170 -0.001 0.000 0.286 3 I C 0.410 176.520 176.117 -0.012 0.000 1.002 3 I CA -0.720 60.582 61.300 0.003 0.000 1.135 3 I CB 1.815 39.811 38.000 -0.007 0.000 1.288 3 I HN 0.706 nan 8.210 nan 0.000 0.448 4 T N 3.564 118.122 114.554 0.005 0.000 2.788 4 T HA 0.398 4.748 4.350 -0.001 0.000 0.287 4 T C 0.564 175.202 174.700 -0.103 0.000 1.007 4 T CA -0.488 61.574 62.100 -0.063 0.000 1.005 4 T CB 1.169 70.044 68.868 0.011 0.000 1.012 4 T HN 0.482 nan 8.240 nan 0.000 0.530 5 L N -0.208 120.851 121.223 -0.272 0.000 2.910 5 L HA 0.315 4.654 4.340 -0.001 0.000 0.252 5 L C 1.267 178.040 176.870 -0.162 0.000 1.195 5 L CA -0.563 54.155 54.840 -0.204 0.000 1.003 5 L CB -0.311 41.619 42.059 -0.215 0.000 1.328 5 L HN 0.769 nan 8.230 nan 0.000 0.540 6 W N 1.129 122.422 121.300 -0.010 0.000 2.358 6 W HA -0.078 4.579 4.660 -0.004 0.000 0.303 6 W C 1.165 177.677 176.519 -0.011 0.000 1.208 6 W CA 0.423 57.761 57.345 -0.011 0.000 1.274 6 W CB 0.098 29.553 29.460 -0.008 0.000 1.138 6 W HN -0.003 nan 8.180 nan 0.000 0.515 7 K N -0.164 120.367 120.400 0.218 0.000 2.258 7 K HA 0.394 4.714 4.320 -0.001 0.000 0.236 7 K C -0.107 176.529 176.600 0.059 0.000 1.008 7 K CA -1.033 55.325 56.287 0.118 0.000 0.869 7 K CB 1.233 33.796 32.500 0.104 0.000 1.171 7 K HN -0.321 nan 8.250 nan 0.000 0.447 8 R N 2.136 122.658 120.500 0.037 0.000 2.570 8 R HA 0.039 4.379 4.340 -0.001 0.000 0.277 8 R C -1.985 174.323 176.300 0.013 0.000 1.039 8 R CA -1.110 54.998 56.100 0.014 0.000 1.065 8 R CB -0.088 30.218 30.300 0.009 0.000 0.964 8 R HN 0.342 nan 8.270 nan 0.000 0.428 9 P HA 0.052 nan 4.420 nan 0.000 0.244 9 P C -0.771 176.527 177.300 -0.002 0.000 1.769 9 P CA 0.263 63.362 63.100 -0.002 0.000 1.102 9 P CB 0.115 31.806 31.700 -0.015 0.000 1.937 10 L N 3.299 124.525 121.223 0.005 0.000 2.325 10 L HA 0.586 4.925 4.340 -0.001 0.000 0.279 10 L C 0.845 177.718 176.870 0.004 0.000 1.054 10 L CA -0.888 53.954 54.840 0.003 0.000 0.804 10 L CB 1.681 43.743 42.059 0.006 0.000 1.200 10 L HN 0.126 nan 8.230 nan 0.000 0.436 11 V N -1.190 118.725 119.914 0.002 0.000 3.181 11 V HA 0.602 4.721 4.120 -0.001 0.000 0.308 11 V C -0.251 175.847 176.094 0.006 0.000 1.214 11 V CA -0.685 61.618 62.300 0.005 0.000 1.053 11 V CB 1.884 33.708 31.823 0.001 0.000 1.069 11 V HN 0.639 nan 8.190 nan 0.000 0.441 12 T N 3.656 118.216 114.554 0.010 0.000 2.856 12 T HA 0.728 5.077 4.350 -0.001 0.000 0.292 12 T C -0.033 174.673 174.700 0.012 0.000 0.980 12 T CA 0.105 62.211 62.100 0.009 0.000 1.091 12 T CB 0.613 69.488 68.868 0.011 0.000 0.936 12 T HN 0.962 nan 8.240 nan 0.000 0.503 13 I N -0.516 120.058 120.570 0.006 0.000 3.002 13 I HA 0.774 4.944 4.170 -0.001 0.000 0.310 13 I C -0.785 175.333 176.117 0.002 0.000 1.087 13 I CA -1.316 59.988 61.300 0.007 0.000 1.017 13 I CB 2.365 40.366 38.000 0.002 0.000 1.226 13 I HN 0.361 nan 8.210 nan 0.000 0.443 14 K N 4.351 124.752 120.400 0.002 0.000 2.502 14 K HA 0.670 4.989 4.320 -0.001 0.000 0.254 14 K C -1.955 174.638 176.600 -0.011 0.000 0.947 14 K CA -0.613 55.671 56.287 -0.005 0.000 0.834 14 K CB 2.114 34.614 32.500 -0.001 0.000 1.112 14 K HN 0.821 nan 8.250 nan 0.000 0.427 15 I N 2.488 123.045 120.570 -0.022 0.000 2.656 15 I HA 0.364 4.534 4.170 -0.001 0.000 0.292 15 I C 0.440 176.528 176.117 -0.048 0.000 1.144 15 I CA 0.027 61.306 61.300 -0.035 0.000 1.038 15 I CB 1.855 39.830 38.000 -0.042 0.000 1.244 15 I HN 0.880 nan 8.210 nan 0.000 0.420 16 G N 4.554 113.320 108.800 -0.056 0.000 2.258 16 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.274 16 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.274 16 G C 1.024 175.898 174.900 -0.043 0.000 1.021 16 G CA 0.548 45.609 45.100 -0.064 0.000 0.798 16 G HN 2.106 nan 8.290 nan 0.000 0.507 17 G N -2.178 106.604 108.800 -0.030 0.000 2.143 17 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.249 17 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.249 17 G C 0.079 174.966 174.900 -0.021 0.000 0.981 17 G CA 1.027 46.114 45.100 -0.022 0.000 0.665 17 G HN 1.203 nan 8.290 nan 0.000 0.528 18 Q N -0.720 119.065 119.800 -0.025 0.000 2.375 18 Q HA 0.676 5.015 4.340 -0.001 0.000 0.271 18 Q C -0.170 175.819 176.000 -0.018 0.000 1.074 18 Q CA -0.869 54.920 55.803 -0.022 0.000 0.808 18 Q CB 2.188 30.910 28.738 -0.028 0.000 1.327 18 Q HN 0.274 nan 8.270 nan 0.000 0.441 19 L N 2.385 123.600 121.223 -0.013 0.000 2.292 19 L HA 0.509 4.848 4.340 -0.001 0.000 0.284 19 L C -0.183 176.681 176.870 -0.010 0.000 1.065 19 L CA -0.156 54.679 54.840 -0.009 0.000 0.806 19 L CB 0.754 42.810 42.059 -0.005 0.000 1.175 19 L HN 0.461 nan 8.230 nan 0.000 0.431 20 K N 2.214 122.609 120.400 -0.009 0.000 2.439 20 K HA 0.512 4.831 4.320 -0.001 0.000 0.260 20 K C -1.243 175.354 176.600 -0.006 0.000 1.032 20 K CA -1.045 55.236 56.287 -0.010 0.000 0.882 20 K CB 2.192 34.683 32.500 -0.015 0.000 1.420 20 K HN 0.316 nan 8.250 nan 0.000 0.455 21 E N 0.851 121.048 120.200 -0.006 0.000 2.151 21 E HA 0.522 4.871 4.350 -0.001 0.000 0.275 21 E C -1.222 175.375 176.600 -0.005 0.000 0.936 21 E CA -0.549 55.849 56.400 -0.003 0.000 0.777 21 E CB 1.947 31.646 29.700 -0.002 0.000 1.108 21 E HN 0.644 nan 8.360 nan 0.000 0.401 22 A N 2.884 125.702 122.820 -0.004 0.000 2.413 22 A HA 0.593 4.913 4.320 -0.001 0.000 0.307 22 A C -1.173 176.407 177.584 -0.007 0.000 1.087 22 A CA -0.761 51.272 52.037 -0.007 0.000 0.750 22 A CB 1.171 20.167 19.000 -0.007 0.000 1.296 22 A HN 0.471 nan 8.150 nan 0.000 0.423 23 L N 2.097 123.314 121.223 -0.009 0.000 2.265 23 L HA 0.491 4.831 4.340 -0.001 0.000 0.288 23 L C -0.684 176.178 176.870 -0.014 0.000 1.058 23 L CA -0.191 54.643 54.840 -0.010 0.000 0.809 23 L CB 0.528 42.580 42.059 -0.011 0.000 1.179 23 L HN 0.590 nan 8.230 nan 0.000 0.429 24 L N 5.146 126.360 121.223 -0.016 0.000 2.456 24 L HA 0.222 4.561 4.340 -0.001 0.000 0.277 24 L C -0.357 176.501 176.870 -0.021 0.000 1.124 24 L CA 0.070 54.898 54.840 -0.020 0.000 0.880 24 L CB 0.122 42.166 42.059 -0.025 0.000 1.192 24 L HN 0.612 nan 8.230 nan 0.000 0.463 25 D N 2.048 122.436 120.400 -0.019 0.000 2.461 25 D HA 0.114 4.753 4.640 -0.001 0.000 0.240 25 D C 1.189 177.478 176.300 -0.019 0.000 1.094 25 D CA -0.368 53.620 54.000 -0.021 0.000 0.868 25 D CB 1.545 42.333 40.800 -0.021 0.000 1.062 25 D HN 0.579 nan 8.370 nan 0.000 0.530 26 T N -0.190 114.352 114.554 -0.020 0.000 3.035 26 T HA 0.020 4.369 4.350 -0.001 0.000 0.268 26 T C 1.634 176.325 174.700 -0.015 0.000 1.109 26 T CA 0.646 62.738 62.100 -0.015 0.000 1.119 26 T CB 0.091 68.952 68.868 -0.011 0.000 0.900 26 T HN 0.302 nan 8.240 nan 0.000 0.503 27 G N 0.546 109.334 108.800 -0.021 0.000 3.042 27 G HA2 0.527 4.486 3.960 -0.001 0.000 0.212 27 G HA3 0.527 4.486 3.960 -0.001 0.000 0.212 27 G C 0.364 175.249 174.900 -0.025 0.000 1.166 27 G CA 0.001 45.087 45.100 -0.023 0.000 0.767 27 G HN 0.805 nan 8.290 nan 0.000 0.546 28 A N 0.326 123.134 122.820 -0.021 0.000 2.288 28 A HA 0.552 4.872 4.320 -0.001 0.000 0.320 28 A C 0.574 178.150 177.584 -0.012 0.000 1.217 28 A CA -0.528 51.497 52.037 -0.021 0.000 0.840 28 A CB 0.976 19.964 19.000 -0.020 0.000 1.179 28 A HN 0.047 nan 8.150 nan 0.000 0.504 29 D N 0.914 121.308 120.400 -0.010 0.000 2.194 29 D HA -0.025 4.615 4.640 -0.001 0.000 0.204 29 D C 0.018 176.321 176.300 0.005 0.000 0.964 29 D CA 1.364 55.364 54.000 -0.001 0.000 0.846 29 D CB 0.304 41.106 40.800 0.003 0.000 0.962 29 D HN 0.637 nan 8.370 nan 0.000 0.490 30 D N -0.240 120.163 120.400 0.004 0.000 2.467 30 D HA 0.277 4.916 4.640 -0.001 0.000 0.245 30 D C -0.311 175.994 176.300 0.008 0.000 1.038 30 D CA -0.299 53.708 54.000 0.012 0.000 1.038 30 D CB 1.654 42.465 40.800 0.019 0.000 1.278 30 D HN -0.264 nan 8.370 nan 0.000 0.564 31 T N 0.576 115.140 114.554 0.016 0.000 2.771 31 T HA 0.438 4.787 4.350 -0.001 0.000 0.281 31 T C -0.263 174.447 174.700 0.017 0.000 0.982 31 T CA -0.532 61.575 62.100 0.013 0.000 0.978 31 T CB 1.063 69.941 68.868 0.016 0.000 0.930 31 T HN 0.053 nan 8.240 nan 0.000 0.447 32 V N 5.396 125.315 119.914 0.007 0.000 2.444 32 V HA 0.511 4.630 4.120 -0.001 0.000 0.294 32 V C -0.506 175.588 176.094 -0.001 0.000 1.022 32 V CA -0.961 61.344 62.300 0.008 0.000 0.850 32 V CB 1.465 33.288 31.823 0.000 0.000 0.992 32 V HN 0.716 nan 8.190 nan 0.000 0.426 33 I N 3.467 124.036 120.570 -0.001 0.000 2.493 33 I HA 0.393 4.562 4.170 -0.001 0.000 0.298 33 I C 0.725 176.830 176.117 -0.020 0.000 0.998 33 I CA -0.708 60.583 61.300 -0.015 0.000 1.137 33 I CB 2.006 39.990 38.000 -0.025 0.000 1.310 33 I HN 0.900 nan 8.210 nan 0.000 0.445 34 E N 3.331 123.517 120.200 -0.024 0.000 2.459 34 E HA -0.099 4.251 4.350 -0.001 0.000 0.264 34 E C -0.182 176.396 176.600 -0.036 0.000 1.055 34 E CA -0.419 55.965 56.400 -0.026 0.000 0.957 34 E CB 0.496 30.182 29.700 -0.024 0.000 0.952 34 E HN 0.432 nan 8.360 nan 0.000 0.448 35 E N 2.563 122.741 120.200 -0.036 0.000 2.868 35 E HA -0.117 4.232 4.350 -0.001 0.000 0.246 35 E C -1.086 175.481 176.600 -0.055 0.000 0.962 35 E CA 1.136 57.508 56.400 -0.047 0.000 0.955 35 E CB 0.111 29.786 29.700 -0.041 0.000 0.903 35 E HN 0.483 nan 8.360 nan 0.000 0.524 36 M N 3.180 122.736 119.600 -0.075 0.000 2.446 36 M HA 0.232 4.712 4.480 -0.001 0.000 0.294 36 M C -0.527 175.708 176.300 -0.107 0.000 1.158 36 M CA -0.731 54.513 55.300 -0.092 0.000 0.899 36 M CB 2.446 34.971 32.600 -0.124 0.000 1.687 36 M HN 0.222 nan 8.290 nan 0.000 0.455 37 S N 3.211 118.860 115.700 -0.084 0.000 3.965 37 S HA 0.379 4.848 4.470 -0.001 0.000 0.195 37 S C -0.141 174.406 174.600 -0.089 0.000 1.449 37 S CA -0.396 57.767 58.200 -0.061 0.000 0.965 37 S CB -0.824 62.360 63.200 -0.027 0.000 1.459 37 S HN 0.439 nan 8.310 nan 0.000 0.476 38 L N 4.127 125.229 121.223 -0.201 0.000 2.380 38 L HA 0.334 4.673 4.340 -0.001 0.000 0.273 38 L C -1.579 175.231 176.870 -0.099 0.000 1.138 38 L CA -1.618 53.044 54.840 -0.296 0.000 0.832 38 L CB 0.360 41.958 42.059 -0.768 0.000 1.124 38 L HN 0.231 nan 8.230 nan 0.000 0.454 39 P HA 0.456 nan 4.420 nan 0.000 0.279 39 P C -0.136 177.275 177.300 0.186 0.000 1.252 39 P CA 0.041 63.198 63.100 0.095 0.000 0.811 39 P CB 1.626 33.356 31.700 0.050 0.000 1.035 40 G N 1.169 110.110 108.800 0.236 0.000 2.525 40 G HA2 0.003 3.963 3.960 -0.001 0.000 0.685 40 G HA3 0.003 3.963 3.960 -0.001 0.000 0.685 40 G C -0.733 174.366 174.900 0.332 0.000 1.290 40 G CA -0.571 44.681 45.100 0.252 0.000 0.915 40 G HN 0.932 nan 8.290 nan 0.000 0.548 41 R N -0.248 120.371 120.500 0.198 0.000 2.641 41 R HA 0.720 5.060 4.340 -0.001 0.000 0.269 41 R C 0.522 176.854 176.300 0.052 0.000 1.074 41 R CA 0.229 56.365 56.100 0.061 0.000 1.133 41 R CB 0.664 30.955 30.300 -0.015 0.000 1.029 41 R HN 1.488 nan 8.270 nan 0.000 0.488 42 W N -0.025 121.122 121.300 -0.256 0.000 3.074 42 W HA 0.514 5.174 4.660 0.001 0.000 0.332 42 W C -1.821 174.546 176.519 -0.254 0.000 1.253 42 W CA -1.206 55.859 57.345 -0.467 0.000 1.180 42 W CB 1.009 29.847 29.460 -1.036 0.000 1.445 42 W HN 0.793 nan 8.180 nan 0.000 0.573 43 K N 0.713 121.170 120.400 0.094 0.000 2.464 43 K HA 0.609 4.929 4.320 -0.001 0.000 0.253 43 K C -3.084 173.682 176.600 0.276 0.000 0.933 43 K CA -1.924 54.369 56.287 0.011 0.000 0.801 43 K CB 2.676 35.151 32.500 -0.041 0.000 1.271 43 K HN -0.105 nan 8.250 nan 0.000 0.430 44 P HA 0.089 nan 4.420 nan 0.000 0.268 44 P C -1.217 176.167 177.300 0.140 0.000 1.205 44 P CA -0.162 63.101 63.100 0.271 0.000 0.771 44 P CB 0.640 32.459 31.700 0.199 0.000 0.858 45 K N 2.136 122.609 120.400 0.120 0.000 2.536 45 K HA 0.618 4.937 4.320 -0.001 0.000 0.269 45 K C -1.482 175.177 176.600 0.099 0.000 0.965 45 K CA -0.730 55.613 56.287 0.093 0.000 0.860 45 K CB 1.347 33.900 32.500 0.088 0.000 1.423 45 K HN 0.287 nan 8.250 nan 0.000 0.438 46 M N 4.482 124.154 119.600 0.119 0.000 2.197 46 M HA 0.412 4.892 4.480 -0.001 0.000 0.301 46 M C -0.636 175.831 176.300 0.279 0.000 0.987 46 M CA -0.668 54.746 55.300 0.190 0.000 0.921 46 M CB 1.085 33.773 32.600 0.147 0.000 1.569 46 M HN 0.587 nan 8.290 nan 0.000 0.431 47 I N -0.119 120.593 120.570 0.236 0.000 2.569 47 I HA 1.010 5.179 4.170 -0.001 0.000 0.296 47 I C 0.051 176.070 176.117 -0.163 0.000 1.028 47 I CA -0.740 60.617 61.300 0.095 0.000 1.082 47 I CB 2.212 40.224 38.000 0.020 0.000 1.264 47 I HN 0.624 nan 8.210 nan 0.000 0.429 48 G N 2.255 110.715 108.800 -0.566 0.000 2.511 48 G HA2 0.833 4.792 3.960 -0.001 0.000 0.318 48 G HA3 0.833 4.792 3.960 -0.001 0.000 0.318 48 G C -0.709 173.874 174.900 -0.529 0.000 1.210 48 G CA -0.547 43.874 45.100 -1.131 0.000 0.969 48 G HN 1.092 nan 8.290 nan 0.000 0.484 49 G N -1.107 107.430 108.800 -0.438 0.000 2.772 49 G HA2 0.401 4.360 3.960 -0.001 0.000 0.284 49 G HA3 0.401 4.360 3.960 -0.001 0.000 0.284 49 G C 0.746 175.543 174.900 -0.171 0.000 1.217 49 G CA -0.381 44.582 45.100 -0.229 0.000 0.831 49 G HN 0.400 nan 8.290 nan 0.000 0.523 50 I N 1.237 121.744 120.570 -0.104 0.000 2.068 50 I HA -0.147 4.022 4.170 -0.001 0.000 0.238 50 I C 2.651 178.738 176.117 -0.051 0.000 1.046 50 I CA 2.545 63.806 61.300 -0.066 0.000 1.306 50 I CB -1.183 36.789 38.000 -0.047 0.000 1.023 50 I HN 0.569 nan 8.210 nan 0.000 0.399 51 G N -0.808 107.964 108.800 -0.047 0.000 3.284 51 G HA2 0.462 4.421 3.960 -0.001 0.000 0.236 51 G HA3 0.462 4.421 3.960 -0.001 0.000 0.236 51 G C 0.646 175.546 174.900 0.000 0.000 1.158 51 G CA 0.639 45.728 45.100 -0.018 0.000 0.774 51 G HN 0.772 nan 8.290 nan 0.000 0.545 52 G N -0.774 108.006 108.800 -0.033 0.000 2.278 52 G HA2 0.235 4.194 3.960 -0.001 0.000 0.265 52 G HA3 0.235 4.194 3.960 -0.001 0.000 0.265 52 G C -1.346 173.506 174.900 -0.081 0.000 1.329 52 G CA -1.089 44.043 45.100 0.053 0.000 1.017 52 G HN 0.112 nan 8.290 nan 0.000 0.472 53 F N 0.535 120.487 119.950 0.003 0.000 2.523 53 F HA 0.852 5.378 4.527 -0.001 0.000 0.329 53 F C 0.853 176.655 175.800 0.004 0.000 1.061 53 F CA -0.610 57.393 58.000 0.004 0.000 0.967 53 F CB 1.955 40.959 39.000 0.006 0.000 1.218 53 F HN 0.632 nan 8.300 nan 0.000 0.480 54 I N -1.019 119.655 120.570 0.172 0.000 2.769 54 I HA 0.573 4.743 4.170 -0.001 0.000 0.298 54 I C -1.178 175.002 176.117 0.105 0.000 1.128 54 I CA -1.138 60.223 61.300 0.101 0.000 1.031 54 I CB 2.227 40.251 38.000 0.040 0.000 1.235 54 I HN 0.393 nan 8.210 nan 0.000 0.423 55 K N 4.077 124.520 120.400 0.072 0.000 2.297 55 K HA 0.616 4.935 4.320 -0.001 0.000 0.286 55 K C -0.635 175.982 176.600 0.029 0.000 1.053 55 K CA -0.454 55.868 56.287 0.058 0.000 0.940 55 K CB 1.253 33.779 32.500 0.043 0.000 1.019 55 K HN 0.612 nan 8.250 nan 0.000 0.475 56 V N 0.595 120.528 119.914 0.032 0.000 3.130 56 V HA 0.613 4.732 4.120 -0.001 0.000 0.310 56 V C -0.969 175.112 176.094 -0.022 0.000 1.158 56 V CA -1.265 61.034 62.300 -0.001 0.000 1.029 56 V CB 1.980 33.818 31.823 0.026 0.000 1.057 56 V HN 0.685 nan 8.190 nan 0.000 0.436 57 R N 1.618 122.061 120.500 -0.096 0.000 2.295 57 R HA 0.464 4.803 4.340 -0.001 0.000 0.324 57 R C -0.702 175.573 176.300 -0.042 0.000 0.968 57 R CA -0.444 55.541 56.100 -0.192 0.000 0.837 57 R CB 1.892 31.749 30.300 -0.738 0.000 1.133 57 R HN 0.897 nan 8.270 nan 0.000 0.450 58 Q N 3.621 123.440 119.800 0.032 0.000 2.322 58 Q HA 0.168 4.507 4.340 -0.001 0.000 0.256 58 Q C -1.390 174.606 176.000 -0.007 0.000 0.960 58 Q CA -0.304 55.536 55.803 0.061 0.000 0.934 58 Q CB 0.618 29.403 28.738 0.078 0.000 1.200 58 Q HN 0.508 nan 8.270 nan 0.000 0.435 59 Y N 2.754 123.127 120.300 0.121 0.000 2.328 59 Y HA 0.279 4.828 4.550 -0.002 0.000 0.337 59 Y C -0.116 175.831 175.900 0.079 0.000 0.966 59 Y CA -0.810 57.362 58.100 0.120 0.000 1.136 59 Y CB 1.377 39.890 38.460 0.088 0.000 1.170 59 Y HN 0.598 nan 8.280 nan 0.000 0.470 60 D N 2.392 122.909 120.400 0.195 0.000 2.340 60 D HA 0.131 4.770 4.640 -0.001 0.000 0.251 60 D C -0.080 176.290 176.300 0.117 0.000 1.080 60 D CA -0.097 53.978 54.000 0.126 0.000 0.971 60 D CB 0.841 41.690 40.800 0.081 0.000 1.137 60 D HN 0.469 nan 8.370 nan 0.000 0.475 61 Q N -0.039 119.810 119.800 0.082 0.000 2.451 61 Q HA -0.172 4.167 4.340 -0.001 0.000 0.305 61 Q C -0.602 175.436 176.000 0.063 0.000 1.345 61 Q CA 0.620 56.461 55.803 0.064 0.000 0.854 61 Q CB -1.093 27.678 28.738 0.056 0.000 1.162 61 Q HN 0.384 nan 8.270 nan 0.000 0.440 62 I N 1.134 121.742 120.570 0.064 0.000 2.342 62 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 62 I C 1.167 177.299 176.117 0.025 0.000 1.010 62 I CA -0.774 60.550 61.300 0.041 0.000 1.308 62 I CB 0.904 38.925 38.000 0.034 0.000 1.400 62 I HN 0.106 nan 8.210 nan 0.000 0.488 63 I N 7.244 127.822 120.570 0.014 0.000 2.352 63 I HA 0.320 4.489 4.170 -0.001 0.000 0.290 63 I C 0.119 176.239 176.117 0.005 0.000 1.036 63 I CA 0.034 61.340 61.300 0.011 0.000 1.336 63 I CB 0.516 38.521 38.000 0.009 0.000 1.407 63 I HN 0.310 nan 8.210 nan 0.000 0.497 64 I N 5.858 126.434 120.570 0.011 0.000 2.647 64 I HA 0.336 4.506 4.170 -0.001 0.000 0.295 64 I C -0.389 175.740 176.117 0.020 0.000 1.078 64 I CA -0.654 60.651 61.300 0.009 0.000 1.048 64 I CB 2.537 40.542 38.000 0.009 0.000 1.239 64 I HN 0.579 nan 8.210 nan 0.000 0.421 65 E N 6.133 126.345 120.200 0.020 0.000 2.145 65 E HA 0.533 4.882 4.350 -0.001 0.000 0.270 65 E C -1.320 175.305 176.600 0.041 0.000 0.906 65 E CA -0.589 55.832 56.400 0.035 0.000 0.761 65 E CB 1.469 31.183 29.700 0.024 0.000 1.116 65 E HN 0.435 nan 8.360 nan 0.000 0.408 66 I N 3.875 124.484 120.570 0.065 0.000 2.359 66 I HA 0.312 4.481 4.170 -0.001 0.000 0.284 66 I C 0.338 176.503 176.117 0.080 0.000 1.018 66 I CA -0.383 60.946 61.300 0.049 0.000 1.173 66 I CB 1.540 39.553 38.000 0.022 0.000 1.326 66 I HN 0.792 nan 8.210 nan 0.000 0.462 67 A N 4.930 127.789 122.820 0.065 0.000 2.687 67 A HA -0.095 4.225 4.320 -0.001 0.000 0.299 67 A C 1.479 179.171 177.584 0.180 0.000 1.497 67 A CA 0.919 53.008 52.037 0.087 0.000 0.751 67 A CB -1.830 17.198 19.000 0.047 0.000 1.048 67 A HN 1.749 nan 8.150 nan 0.000 0.464 68 G N -2.259 106.616 108.800 0.125 0.000 2.199 68 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.254 68 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.254 68 G C -0.069 174.856 174.900 0.041 0.000 0.982 68 G CA 0.974 46.121 45.100 0.079 0.000 0.632 68 G HN 1.751 nan 8.290 nan 0.000 0.529 69 H N 1.036 120.107 119.070 0.001 0.000 2.556 69 H HA 0.608 5.164 4.556 -0.000 0.000 0.310 69 H C 0.361 175.690 175.328 0.002 0.000 1.057 69 H CA -0.370 55.679 56.048 0.002 0.000 1.264 69 H CB 1.031 30.795 29.762 0.002 0.000 1.404 69 H HN 0.181 nan 8.280 nan 0.000 0.462 70 K N 1.836 122.278 120.400 0.069 0.000 2.295 70 K HA 0.645 4.964 4.320 -0.001 0.000 0.270 70 K C -0.357 176.276 176.600 0.056 0.000 1.011 70 K CA -0.228 56.087 56.287 0.046 0.000 0.953 70 K CB 0.997 33.506 32.500 0.015 0.000 0.956 70 K HN 0.703 nan 8.250 nan 0.000 0.477 71 A N 2.227 125.072 122.820 0.042 0.000 2.606 71 A HA 0.743 5.063 4.320 -0.001 0.000 0.293 71 A C -1.631 175.970 177.584 0.028 0.000 1.082 71 A CA -0.736 51.323 52.037 0.037 0.000 0.685 71 A CB 1.134 20.157 19.000 0.039 0.000 1.284 71 A HN 0.698 nan 8.150 nan 0.000 0.408 72 I N 0.658 121.245 120.570 0.027 0.000 2.534 72 I HA 0.739 4.908 4.170 -0.001 0.000 0.288 72 I C -0.013 176.122 176.117 0.031 0.000 1.077 72 I CA 0.290 61.606 61.300 0.027 0.000 1.051 72 I CB 1.888 39.904 38.000 0.025 0.000 1.234 72 I HN 1.307 nan 8.210 nan 0.000 0.425 73 G N 3.811 112.632 108.800 0.036 0.000 2.428 73 G HA2 0.243 4.203 3.960 -0.001 0.000 0.305 73 G HA3 0.243 4.203 3.960 -0.001 0.000 0.305 73 G C -1.351 173.582 174.900 0.055 0.000 1.260 73 G CA -0.527 44.598 45.100 0.041 0.000 0.853 73 G HN 0.420 nan 8.290 nan 0.000 0.480 74 T N 0.499 115.088 114.554 0.058 0.000 2.794 74 T HA 0.518 4.868 4.350 -0.001 0.000 0.296 74 T C -0.245 174.502 174.700 0.078 0.000 0.949 74 T CA 0.055 62.201 62.100 0.077 0.000 1.101 74 T CB 1.186 70.094 68.868 0.067 0.000 0.905 74 T HN 0.560 nan 8.240 nan 0.000 0.516 75 V N 5.341 125.322 119.914 0.112 0.000 2.531 75 V HA 0.422 4.541 4.120 -0.001 0.000 0.301 75 V C -0.221 175.962 176.094 0.147 0.000 1.034 75 V CA -0.905 61.454 62.300 0.098 0.000 0.865 75 V CB 1.697 33.558 31.823 0.063 0.000 0.995 75 V HN 0.726 nan 8.190 nan 0.000 0.424 76 L N 5.146 126.429 121.223 0.100 0.000 2.289 76 L HA 0.647 4.986 4.340 -0.001 0.000 0.285 76 L C -0.562 176.357 176.870 0.081 0.000 1.049 76 L CA -0.666 54.234 54.840 0.101 0.000 0.804 76 L CB 1.672 43.768 42.059 0.063 0.000 1.195 76 L HN 0.342 nan 8.230 nan 0.000 0.428 77 V N 2.320 122.293 119.914 0.098 0.000 2.448 77 V HA 0.937 5.056 4.120 -0.001 0.000 0.295 77 V C 0.381 176.470 176.094 -0.009 0.000 1.025 77 V CA -0.256 62.069 62.300 0.042 0.000 0.859 77 V CB 1.351 33.215 31.823 0.067 0.000 0.988 77 V HN 0.995 nan 8.190 nan 0.000 0.431 78 G N 4.756 113.544 108.800 -0.021 0.000 2.342 78 G HA2 0.436 4.396 3.960 -0.001 0.000 0.297 78 G HA3 0.436 4.396 3.960 -0.001 0.000 0.297 78 G C -3.090 171.796 174.900 -0.023 0.000 1.313 78 G CA -0.577 44.505 45.100 -0.030 0.000 0.830 78 G HN 0.396 nan 8.290 nan 0.000 0.506 79 P HA 0.136 nan 4.420 nan 0.000 0.237 79 P C 0.306 177.600 177.300 -0.010 0.000 1.701 79 P CA 0.457 63.549 63.100 -0.014 0.000 0.955 79 P CB -0.400 31.294 31.700 -0.009 0.000 1.937 80 T N 2.228 116.775 114.554 -0.013 0.000 2.897 80 T HA 0.236 4.585 4.350 -0.001 0.000 0.294 80 T C -0.741 173.951 174.700 -0.014 0.000 1.004 80 T CA -1.747 60.345 62.100 -0.013 0.000 1.106 80 T CB 0.572 69.431 68.868 -0.014 0.000 0.949 80 T HN 0.122 nan 8.240 nan 0.000 0.520 81 P HA 0.099 nan 4.420 nan 0.000 0.223 81 P C 0.178 177.470 177.300 -0.012 0.000 1.151 81 P CA 0.477 63.570 63.100 -0.012 0.000 0.787 81 P CB 0.275 31.967 31.700 -0.013 0.000 0.788 82 V N -0.135 119.771 119.914 -0.014 0.000 3.048 82 V HA 0.315 4.435 4.120 -0.001 0.000 0.303 82 V C -1.484 174.602 176.094 -0.013 0.000 1.214 82 V CA -1.086 61.206 62.300 -0.013 0.000 0.984 82 V CB 2.224 34.040 31.823 -0.012 0.000 1.054 82 V HN -0.167 nan 8.190 nan 0.000 0.430 83 N N 4.662 123.355 118.700 -0.013 0.000 2.452 83 N HA 0.402 5.142 4.740 -0.001 0.000 0.266 83 N C -0.716 174.787 175.510 -0.012 0.000 1.209 83 N CA 0.431 53.474 53.050 -0.012 0.000 0.929 83 N CB 0.775 39.254 38.487 -0.013 0.000 1.063 83 N HN 0.576 nan 8.380 nan 0.000 0.472 84 I N 3.411 123.974 120.570 -0.011 0.000 2.406 84 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 84 I C -0.214 175.898 176.117 -0.008 0.000 0.999 84 I CA -0.669 60.624 61.300 -0.011 0.000 1.124 84 I CB 1.618 39.609 38.000 -0.015 0.000 1.289 84 I HN 0.171 nan 8.210 nan 0.000 0.441 85 I N 5.733 126.298 120.570 -0.009 0.000 2.307 85 I HA 0.357 4.527 4.170 -0.001 0.000 0.289 85 I C 0.872 176.984 176.117 -0.008 0.000 1.021 85 I CA 0.012 61.308 61.300 -0.007 0.000 1.224 85 I CB 0.593 38.587 38.000 -0.009 0.000 1.376 85 I HN 0.608 nan 8.210 nan 0.000 0.470 86 G N 5.761 114.558 108.800 -0.004 0.000 2.537 86 G HA2 0.344 4.303 3.960 -0.001 0.000 0.297 86 G HA3 0.344 4.303 3.960 -0.001 0.000 0.297 86 G C 0.906 175.804 174.900 -0.003 0.000 1.310 86 G CA -0.508 44.589 45.100 -0.005 0.000 1.027 86 G HN 0.582 nan 8.290 nan 0.000 0.505 87 R N -0.165 120.334 120.500 -0.003 0.000 2.159 87 R HA -0.106 4.234 4.340 -0.001 0.000 0.237 87 R C 2.141 178.443 176.300 0.003 0.000 1.131 87 R CA 1.516 57.615 56.100 -0.001 0.000 0.982 87 R CB -0.114 30.186 30.300 0.000 0.000 0.868 87 R HN 0.744 nan 8.270 nan 0.000 0.453 88 D N 0.709 121.114 120.400 0.008 0.000 2.221 88 D HA -0.194 4.446 4.640 -0.001 0.000 0.204 88 D C 1.617 177.925 176.300 0.013 0.000 0.982 88 D CA 1.242 55.250 54.000 0.013 0.000 0.857 88 D CB -0.131 40.680 40.800 0.018 0.000 0.934 88 D HN 0.307 nan 8.370 nan 0.000 0.475 89 L N -0.674 120.555 121.223 0.010 0.000 2.537 89 L HA 0.192 4.532 4.340 -0.001 0.000 0.224 89 L C 2.624 179.495 176.870 0.002 0.000 1.065 89 L CA -0.094 54.752 54.840 0.010 0.000 0.860 89 L CB 0.072 42.137 42.059 0.011 0.000 1.086 89 L HN -0.070 nan 8.230 nan 0.000 0.482 90 L N 0.276 121.495 121.223 -0.005 0.000 2.083 90 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 90 L C 2.777 179.638 176.870 -0.014 0.000 1.083 90 L CA 1.925 56.754 54.840 -0.017 0.000 0.752 90 L CB -0.736 41.312 42.059 -0.018 0.000 0.899 90 L HN 0.439 nan 8.230 nan 0.000 0.433 91 T N -3.605 110.946 114.554 -0.004 0.000 2.821 91 T HA -0.216 4.134 4.350 -0.001 0.000 0.267 91 T C 1.744 176.447 174.700 0.006 0.000 1.046 91 T CA 0.894 62.994 62.100 -0.000 0.000 1.139 91 T CB -0.263 68.608 68.868 0.004 0.000 0.871 91 T HN 0.370 nan 8.240 nan 0.000 0.454 92 Q N 0.970 120.777 119.800 0.011 0.000 2.167 92 Q HA 0.084 4.424 4.340 -0.001 0.000 0.202 92 Q C 2.326 178.346 176.000 0.034 0.000 0.970 92 Q CA 1.318 57.135 55.803 0.022 0.000 0.855 92 Q CB -0.427 28.326 28.738 0.026 0.000 0.911 92 Q HN 0.841 nan 8.270 nan 0.000 0.438 93 I N -3.808 116.773 120.570 0.018 0.000 3.812 93 I HA 0.348 4.518 4.170 -0.001 0.000 0.320 93 I C 0.768 176.875 176.117 -0.016 0.000 1.276 93 I CA 0.460 61.771 61.300 0.019 0.000 1.164 93 I CB -0.134 37.830 38.000 -0.060 0.000 1.009 93 I HN 0.136 nan 8.210 nan 0.000 0.431 94 G N 1.867 110.664 108.800 -0.005 0.000 2.221 94 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.265 94 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.265 94 G C 0.334 175.214 174.900 -0.032 0.000 1.041 94 G CA 0.112 45.207 45.100 -0.008 0.000 0.807 94 G HN 0.959 nan 8.290 nan 0.000 0.502 95 A N 0.100 122.892 122.820 -0.046 0.000 2.401 95 A HA 0.823 5.142 4.320 -0.001 0.000 0.259 95 A C 0.813 178.380 177.584 -0.028 0.000 1.103 95 A CA 1.044 53.051 52.037 -0.050 0.000 0.789 95 A CB 0.543 19.509 19.000 -0.058 0.000 1.035 95 A HN 1.820 nan 8.150 nan 0.000 0.491 96 T N -0.342 114.197 114.554 -0.024 0.000 2.901 96 T HA 0.638 4.987 4.350 -0.001 0.000 0.293 96 T C -0.867 173.832 174.700 -0.001 0.000 1.084 96 T CA -0.788 61.305 62.100 -0.012 0.000 1.008 96 T CB 1.067 69.925 68.868 -0.017 0.000 1.170 96 T HN 0.474 nan 8.240 nan 0.000 0.509 97 L N 2.001 123.234 121.223 0.018 0.000 2.307 97 L HA 0.665 5.005 4.340 -0.001 0.000 0.284 97 L C -1.110 175.800 176.870 0.066 0.000 1.023 97 L CA -0.563 54.312 54.840 0.059 0.000 0.810 97 L CB 0.985 43.101 42.059 0.094 0.000 1.231 97 L HN 0.844 nan 8.230 nan 0.000 0.423 98 N N 4.803 123.558 118.700 0.092 0.000 2.295 98 N HA 0.768 5.508 4.740 -0.001 0.000 0.293 98 N C -1.212 174.398 175.510 0.166 0.000 1.040 98 N CA -0.415 52.660 53.050 0.040 0.000 0.840 98 N CB 1.783 40.267 38.487 -0.006 0.000 1.468 98 N HN 0.414 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.038 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574