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 3dk1_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.991 120.799 119.800 0.014 0.000 2.347 2 Q HA 0.609 4.949 4.340 -0.001 0.000 0.262 2 Q C -0.961 175.045 176.000 0.011 0.000 0.980 2 Q CA -0.598 55.210 55.803 0.008 0.000 0.867 2 Q CB 0.747 29.492 28.738 0.011 0.000 1.242 2 Q HN 0.383 nan 8.270 nan 0.000 0.453 3 I N 4.633 125.204 120.570 0.002 0.000 2.330 3 I HA 0.213 4.382 4.170 -0.001 0.000 0.286 3 I C 0.449 176.559 176.117 -0.013 0.000 1.025 3 I CA -0.715 60.587 61.300 0.004 0.000 1.197 3 I CB 1.240 39.239 38.000 -0.001 0.000 1.358 3 I HN 0.647 nan 8.210 nan 0.000 0.467 4 T N 3.478 118.028 114.554 -0.007 0.000 2.868 4 T HA 0.370 4.719 4.350 -0.001 0.000 0.292 4 T C 0.605 175.264 174.700 -0.068 0.000 1.028 4 T CA -0.538 61.521 62.100 -0.068 0.000 1.059 4 T CB 1.422 70.255 68.868 -0.058 0.000 0.991 4 T HN 0.465 nan 8.240 nan 0.000 0.531 5 L N 0.766 121.880 121.223 -0.182 0.000 2.741 5 L HA 0.292 4.631 4.340 -0.001 0.000 0.237 5 L C 1.275 178.098 176.870 -0.079 0.000 1.178 5 L CA -0.493 54.271 54.840 -0.127 0.000 0.973 5 L CB -0.341 41.619 42.059 -0.166 0.000 1.255 5 L HN 0.800 nan 8.230 nan 0.000 0.498 6 W N 0.698 121.994 121.300 -0.008 0.000 2.392 6 W HA -0.095 4.564 4.660 -0.001 0.000 0.279 6 W C 1.198 177.711 176.519 -0.009 0.000 1.225 6 W CA 0.292 57.632 57.345 -0.008 0.000 1.233 6 W CB 0.300 29.757 29.460 -0.005 0.000 1.122 6 W HN -0.034 nan 8.180 nan 0.000 0.561 7 K N 0.052 120.579 120.400 0.211 0.000 2.395 7 K HA 0.372 4.691 4.320 -0.001 0.000 0.245 7 K C -0.314 176.325 176.600 0.065 0.000 1.017 7 K CA -1.192 55.166 56.287 0.119 0.000 0.852 7 K CB 1.064 33.624 32.500 0.100 0.000 1.311 7 K HN -0.211 nan 8.250 nan 0.000 0.452 8 R N 2.042 122.568 120.500 0.043 0.000 2.538 8 R HA 0.036 4.375 4.340 -0.001 0.000 0.282 8 R C -1.842 174.470 176.300 0.019 0.000 1.009 8 R CA -0.939 55.174 56.100 0.022 0.000 1.063 8 R CB -0.097 30.212 30.300 0.015 0.000 0.945 8 R HN 0.247 nan 8.270 nan 0.000 0.414 9 P HA 0.083 nan 4.420 nan 0.000 0.238 9 P C -0.772 176.531 177.300 0.004 0.000 1.794 9 P CA 0.120 63.224 63.100 0.005 0.000 1.088 9 P CB 0.164 31.860 31.700 -0.006 0.000 1.923 10 L N 3.039 124.268 121.223 0.010 0.000 2.312 10 L HA 0.498 4.838 4.340 -0.001 0.000 0.281 10 L C 0.874 177.751 176.870 0.010 0.000 1.070 10 L CA -0.772 54.072 54.840 0.008 0.000 0.805 10 L CB 1.576 43.641 42.059 0.009 0.000 1.174 10 L HN 0.125 nan 8.230 nan 0.000 0.434 11 V N -0.861 119.059 119.914 0.009 0.000 3.102 11 V HA 0.607 4.726 4.120 -0.001 0.000 0.312 11 V C -0.130 175.971 176.094 0.012 0.000 1.135 11 V CA -0.677 61.631 62.300 0.014 0.000 1.022 11 V CB 1.899 33.732 31.823 0.016 0.000 1.056 11 V HN 0.631 nan 8.190 nan 0.000 0.436 12 T N 3.968 118.531 114.554 0.016 0.000 2.817 12 T HA 0.675 5.024 4.350 -0.001 0.000 0.293 12 T C -0.008 174.701 174.700 0.015 0.000 0.964 12 T CA 0.140 62.248 62.100 0.013 0.000 1.085 12 T CB 0.481 69.357 68.868 0.012 0.000 0.921 12 T HN 0.947 nan 8.240 nan 0.000 0.502 13 I N -0.302 120.273 120.570 0.009 0.000 2.846 13 I HA 0.779 4.948 4.170 -0.001 0.000 0.307 13 I C -0.675 175.443 176.117 0.002 0.000 1.053 13 I CA -1.299 60.006 61.300 0.009 0.000 1.050 13 I CB 2.215 40.218 38.000 0.004 0.000 1.239 13 I HN 0.348 nan 8.210 nan 0.000 0.439 14 K N 5.058 125.459 120.400 0.002 0.000 2.413 14 K HA 0.700 5.020 4.320 -0.001 0.000 0.257 14 K C -1.742 174.852 176.600 -0.011 0.000 0.946 14 K CA -0.680 55.603 56.287 -0.005 0.000 0.823 14 K CB 1.997 34.495 32.500 -0.004 0.000 1.109 14 K HN 0.811 nan 8.250 nan 0.000 0.427 15 I N 2.686 123.243 120.570 -0.021 0.000 2.644 15 I HA 0.354 4.523 4.170 -0.001 0.000 0.291 15 I C 0.280 176.370 176.117 -0.045 0.000 1.180 15 I CA -0.001 61.280 61.300 -0.033 0.000 1.040 15 I CB 1.775 39.751 38.000 -0.039 0.000 1.255 15 I HN 0.865 nan 8.210 nan 0.000 0.422 16 G N 4.664 113.433 108.800 -0.051 0.000 2.283 16 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.280 16 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.280 16 G C 1.052 175.928 174.900 -0.041 0.000 1.029 16 G CA 0.579 45.644 45.100 -0.058 0.000 0.840 16 G HN 2.112 nan 8.290 nan 0.000 0.505 17 G N -2.123 106.660 108.800 -0.029 0.000 2.184 17 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.264 17 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.264 17 G C 0.220 175.108 174.900 -0.020 0.000 0.975 17 G CA 1.130 46.217 45.100 -0.021 0.000 0.642 17 G HN 1.193 nan 8.290 nan 0.000 0.536 18 Q N -0.449 119.336 119.800 -0.025 0.000 2.312 18 Q HA 0.692 5.032 4.340 -0.001 0.000 0.263 18 Q C 0.053 176.042 176.000 -0.018 0.000 0.995 18 Q CA -0.767 55.023 55.803 -0.022 0.000 0.853 18 Q CB 1.925 30.645 28.738 -0.030 0.000 1.300 18 Q HN 0.333 nan 8.270 nan 0.000 0.448 19 L N 2.588 123.803 121.223 -0.014 0.000 2.305 19 L HA 0.461 4.800 4.340 -0.001 0.000 0.281 19 L C -0.111 176.753 176.870 -0.011 0.000 1.085 19 L CA -0.061 54.773 54.840 -0.010 0.000 0.813 19 L CB 0.535 42.590 42.059 -0.006 0.000 1.157 19 L HN 0.433 nan 8.230 nan 0.000 0.436 20 K N 1.938 122.332 120.400 -0.009 0.000 2.512 20 K HA 0.465 4.784 4.320 -0.001 0.000 0.263 20 K C -1.313 175.284 176.600 -0.005 0.000 0.966 20 K CA -1.015 55.266 56.287 -0.009 0.000 0.851 20 K CB 2.568 35.060 32.500 -0.014 0.000 1.395 20 K HN 0.283 nan 8.250 nan 0.000 0.440 21 E N 0.798 120.996 120.200 -0.004 0.000 2.216 21 E HA 0.610 4.959 4.350 -0.001 0.000 0.279 21 E C -1.619 174.979 176.600 -0.003 0.000 0.997 21 E CA -0.339 56.060 56.400 -0.001 0.000 0.817 21 E CB 1.621 31.321 29.700 -0.000 0.000 1.096 21 E HN 0.624 nan 8.360 nan 0.000 0.393 22 A N 3.280 126.099 122.820 -0.001 0.000 2.572 22 A HA 0.585 4.904 4.320 -0.001 0.000 0.295 22 A C -1.805 175.777 177.584 -0.003 0.000 1.072 22 A CA -0.774 51.261 52.037 -0.003 0.000 0.691 22 A CB 1.041 20.039 19.000 -0.004 0.000 1.291 22 A HN 0.542 nan 8.150 nan 0.000 0.404 23 L N 1.395 122.615 121.223 -0.005 0.000 2.290 23 L HA 0.468 4.808 4.340 -0.001 0.000 0.284 23 L C -0.473 176.392 176.870 -0.009 0.000 1.078 23 L CA -0.180 54.657 54.840 -0.006 0.000 0.815 23 L CB 0.564 42.617 42.059 -0.009 0.000 1.162 23 L HN 0.574 nan 8.230 nan 0.000 0.435 24 L N 5.081 126.298 121.223 -0.010 0.000 2.407 24 L HA 0.227 4.566 4.340 -0.001 0.000 0.282 24 L C -0.365 176.495 176.870 -0.017 0.000 1.110 24 L CA 0.032 54.863 54.840 -0.015 0.000 0.863 24 L CB 0.121 42.170 42.059 -0.018 0.000 1.207 24 L HN 0.562 nan 8.230 nan 0.000 0.454 25 D N 1.904 122.294 120.400 -0.017 0.000 2.446 25 D HA 0.100 4.740 4.640 -0.001 0.000 0.251 25 D C 1.205 177.494 176.300 -0.018 0.000 1.137 25 D CA -0.380 53.609 54.000 -0.019 0.000 0.890 25 D CB 1.432 42.221 40.800 -0.018 0.000 1.071 25 D HN 0.559 nan 8.370 nan 0.000 0.528 26 T N -0.286 114.256 114.554 -0.020 0.000 3.007 26 T HA -0.005 4.344 4.350 -0.001 0.000 0.270 26 T C 1.703 176.393 174.700 -0.018 0.000 1.107 26 T CA 0.792 62.882 62.100 -0.017 0.000 1.118 26 T CB 0.042 68.901 68.868 -0.016 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.631 109.418 108.800 -0.023 0.000 2.985 27 G HA2 0.486 4.445 3.960 -0.001 0.000 0.209 27 G HA3 0.486 4.445 3.960 -0.001 0.000 0.209 27 G C 0.460 175.346 174.900 -0.024 0.000 1.165 27 G CA 0.033 45.118 45.100 -0.025 0.000 0.776 27 G HN 0.817 nan 8.290 nan 0.000 0.541 28 A N 0.523 123.331 122.820 -0.021 0.000 2.260 28 A HA 0.521 4.840 4.320 -0.001 0.000 0.314 28 A C 0.708 178.285 177.584 -0.011 0.000 1.257 28 A CA -0.483 51.543 52.037 -0.019 0.000 0.871 28 A CB 0.793 19.782 19.000 -0.018 0.000 1.166 28 A HN 0.048 nan 8.150 nan 0.000 0.522 29 D N 1.055 121.449 120.400 -0.009 0.000 2.144 29 D HA -0.050 4.589 4.640 -0.001 0.000 0.199 29 D C -0.125 176.178 176.300 0.005 0.000 0.984 29 D CA 1.602 55.602 54.000 0.000 0.000 0.834 29 D CB 0.231 41.034 40.800 0.004 0.000 0.955 29 D HN 0.597 nan 8.370 nan 0.000 0.465 30 D N -0.876 119.527 120.400 0.006 0.000 2.423 30 D HA 0.264 4.904 4.640 -0.001 0.000 0.235 30 D C -0.426 175.880 176.300 0.010 0.000 1.011 30 D CA -0.397 53.611 54.000 0.014 0.000 0.963 30 D CB 1.487 42.301 40.800 0.023 0.000 1.349 30 D HN -0.300 nan 8.370 nan 0.000 0.508 31 T N 0.506 115.069 114.554 0.016 0.000 2.780 31 T HA 0.460 4.810 4.350 -0.001 0.000 0.294 31 T C -0.162 174.548 174.700 0.017 0.000 0.949 31 T CA -0.382 61.726 62.100 0.013 0.000 1.074 31 T CB 0.586 69.463 68.868 0.015 0.000 0.910 31 T HN 0.036 nan 8.240 nan 0.000 0.501 32 V N 5.401 125.320 119.914 0.008 0.000 2.525 32 V HA 0.492 4.612 4.120 -0.001 0.000 0.299 32 V C -0.621 175.472 176.094 -0.002 0.000 1.034 32 V CA -0.958 61.347 62.300 0.007 0.000 0.863 32 V CB 1.563 33.387 31.823 0.001 0.000 0.999 32 V HN 0.702 nan 8.190 nan 0.000 0.423 33 I N 2.595 123.163 120.570 -0.004 0.000 2.530 33 I HA 0.488 4.657 4.170 -0.001 0.000 0.297 33 I C 0.606 176.711 176.117 -0.020 0.000 1.011 33 I CA -0.793 60.498 61.300 -0.016 0.000 1.107 33 I CB 2.034 40.018 38.000 -0.028 0.000 1.285 33 I HN 0.690 nan 8.210 nan 0.000 0.436 34 E N 3.201 123.387 120.200 -0.023 0.000 2.442 34 E HA -0.000 4.349 4.350 -0.001 0.000 0.260 34 E C -0.158 176.421 176.600 -0.035 0.000 1.148 34 E CA -0.336 56.050 56.400 -0.025 0.000 0.976 34 E CB 0.557 30.244 29.700 -0.022 0.000 0.967 34 E HN 0.313 nan 8.360 nan 0.000 0.454 35 E N 1.671 121.850 120.200 -0.035 0.000 2.558 35 E HA -0.030 4.320 4.350 -0.001 0.000 0.255 35 E C -0.003 176.565 176.600 -0.053 0.000 0.968 35 E CA 0.912 57.285 56.400 -0.046 0.000 0.939 35 E CB 0.180 29.856 29.700 -0.041 0.000 0.921 35 E HN 0.395 nan 8.360 nan 0.000 0.477 36 M N -0.896 118.660 119.600 -0.073 0.000 2.732 36 M HA 0.340 4.819 4.480 -0.001 0.000 0.272 36 M C -0.848 175.384 176.300 -0.114 0.000 1.203 36 M CA -0.975 54.275 55.300 -0.083 0.000 0.841 36 M CB 1.712 34.259 32.600 -0.089 0.000 1.685 36 M HN 0.169 nan 8.290 nan 0.000 0.492 37 S N 1.519 117.157 115.700 -0.103 0.000 2.562 37 S HA 0.817 5.287 4.470 -0.001 0.000 0.275 37 S C -0.636 173.840 174.600 -0.207 0.000 1.281 37 S CA -0.670 57.462 58.200 -0.113 0.000 1.045 37 S CB 0.809 63.981 63.200 -0.047 0.000 0.962 37 S HN 0.662 nan 8.310 nan 0.000 0.503 38 L N 2.227 123.245 121.223 -0.342 0.000 2.388 38 L HA 0.603 4.942 4.340 -0.001 0.000 0.264 38 L C -2.417 174.372 176.870 -0.134 0.000 0.998 38 L CA -2.470 52.124 54.840 -0.409 0.000 0.817 38 L CB 2.336 43.845 42.059 -0.917 0.000 1.338 38 L HN 0.498 nan 8.230 nan 0.000 0.414 39 P HA 0.483 nan 4.420 nan 0.000 0.276 39 P C -0.022 177.399 177.300 0.202 0.000 1.244 39 P CA 0.112 63.266 63.100 0.091 0.000 0.801 39 P CB 1.126 32.855 31.700 0.049 0.000 1.006 40 G N 0.513 109.442 108.800 0.215 0.000 2.660 40 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.247 40 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.247 40 G C -0.866 174.198 174.900 0.275 0.000 1.328 40 G CA -0.909 44.319 45.100 0.214 0.000 0.884 40 G HN 0.663 nan 8.290 nan 0.000 0.531 41 R N -0.067 120.526 120.500 0.155 0.000 2.582 41 R HA 0.556 4.895 4.340 -0.001 0.000 0.271 41 R C 0.457 176.774 176.300 0.029 0.000 1.078 41 R CA 0.487 56.602 56.100 0.026 0.000 1.127 41 R CB 0.665 30.940 30.300 -0.041 0.000 1.038 41 R HN 0.740 nan 8.270 nan 0.000 0.500 42 W N 0.880 122.033 121.300 -0.246 0.000 3.047 42 W HA 0.531 5.191 4.660 0.000 0.000 0.341 42 W C -1.521 174.850 176.519 -0.246 0.000 1.225 42 W CA -1.107 55.977 57.345 -0.436 0.000 1.150 42 W CB 0.895 29.751 29.460 -1.006 0.000 1.470 42 W HN 0.529 nan 8.180 nan 0.000 0.578 43 K N 1.030 121.500 120.400 0.117 0.000 2.477 43 K HA 0.618 4.938 4.320 -0.001 0.000 0.255 43 K C -2.983 173.795 176.600 0.296 0.000 0.952 43 K CA -1.813 54.505 56.287 0.052 0.000 0.826 43 K CB 2.641 35.119 32.500 -0.037 0.000 1.331 43 K HN 0.013 nan 8.250 nan 0.000 0.437 44 P HA 0.202 nan 4.420 nan 0.000 0.277 44 P C -1.353 176.020 177.300 0.121 0.000 1.240 44 P CA -0.317 62.925 63.100 0.236 0.000 0.798 44 P CB 1.091 32.921 31.700 0.216 0.000 0.979 45 K N 1.645 122.106 120.400 0.102 0.000 2.532 45 K HA 0.546 4.866 4.320 -0.001 0.000 0.265 45 K C -1.206 175.449 176.600 0.092 0.000 0.948 45 K CA -0.768 55.569 56.287 0.084 0.000 0.842 45 K CB 1.873 34.421 32.500 0.081 0.000 1.392 45 K HN 0.403 nan 8.250 nan 0.000 0.436 46 M N 4.820 124.486 119.600 0.110 0.000 2.294 46 M HA 0.477 4.957 4.480 -0.001 0.000 0.335 46 M C -0.532 175.936 176.300 0.281 0.000 1.079 46 M CA -0.937 54.473 55.300 0.183 0.000 0.982 46 M CB 1.456 34.126 32.600 0.116 0.000 1.651 46 M HN 0.528 nan 8.290 nan 0.000 0.437 47 I N -0.469 120.266 120.570 0.274 0.000 2.608 47 I HA 1.003 5.173 4.170 -0.001 0.000 0.295 47 I C -0.481 175.534 176.117 -0.170 0.000 1.049 47 I CA -0.758 60.614 61.300 0.120 0.000 1.063 47 I CB 2.227 40.246 38.000 0.031 0.000 1.248 47 I HN 0.663 nan 8.210 nan 0.000 0.424 48 G N 2.358 110.781 108.800 -0.628 0.000 2.495 48 G HA2 0.797 4.757 3.960 -0.001 0.000 0.318 48 G HA3 0.797 4.757 3.960 -0.001 0.000 0.318 48 G C -0.756 173.785 174.900 -0.598 0.000 1.257 48 G CA -0.561 43.748 45.100 -1.320 0.000 0.962 48 G HN 1.130 nan 8.290 nan 0.000 0.483 49 G N -0.240 108.291 108.800 -0.447 0.000 2.846 49 G HA2 0.494 4.453 3.960 -0.001 0.000 0.299 49 G HA3 0.494 4.453 3.960 -0.001 0.000 0.299 49 G C -0.749 174.050 174.900 -0.168 0.000 1.242 49 G CA -0.970 43.989 45.100 -0.234 0.000 0.800 49 G HN 0.713 nan 8.290 nan 0.000 0.538 50 I N 1.524 122.032 120.570 -0.103 0.000 2.710 50 I HA 0.288 4.458 4.170 -0.001 0.000 0.286 50 I C 1.595 177.677 176.117 -0.058 0.000 1.181 50 I CA 2.038 63.298 61.300 -0.066 0.000 1.430 50 I CB 0.843 38.815 38.000 -0.046 0.000 1.367 50 I HN 1.199 nan 8.210 nan 0.000 0.577 51 G N 3.547 112.326 108.800 -0.036 0.000 2.225 51 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.254 51 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.254 51 G C 0.566 175.464 174.900 -0.003 0.000 0.988 51 G CA -0.101 44.989 45.100 -0.016 0.000 0.625 51 G HN 1.593 nan 8.290 nan 0.000 0.527 52 G N -1.341 107.439 108.800 -0.035 0.000 2.378 52 G HA2 0.343 4.302 3.960 -0.001 0.000 0.198 52 G HA3 0.343 4.302 3.960 -0.001 0.000 0.198 52 G C -0.449 174.399 174.900 -0.087 0.000 1.223 52 G CA -0.125 44.995 45.100 0.033 0.000 1.088 52 G HN 1.124 nan 8.290 nan 0.000 0.530 53 F N 0.891 120.843 119.950 0.003 0.000 2.470 53 F HA 0.806 5.332 4.527 -0.001 0.000 0.329 53 F C 1.047 176.850 175.800 0.003 0.000 1.072 53 F CA -0.305 57.697 58.000 0.004 0.000 0.989 53 F CB 1.763 40.766 39.000 0.006 0.000 1.193 53 F HN 0.641 nan 8.300 nan 0.000 0.481 54 I N -0.647 120.023 120.570 0.166 0.000 2.785 54 I HA 0.563 4.733 4.170 -0.001 0.000 0.302 54 I C -1.039 175.148 176.117 0.117 0.000 1.069 54 I CA -1.120 60.243 61.300 0.105 0.000 1.045 54 I CB 2.124 40.150 38.000 0.044 0.000 1.236 54 I HN 0.454 nan 8.210 nan 0.000 0.429 55 K N 4.316 124.763 120.400 0.079 0.000 2.234 55 K HA 0.635 4.955 4.320 -0.001 0.000 0.282 55 K C -0.768 175.853 176.600 0.034 0.000 1.039 55 K CA -0.566 55.759 56.287 0.063 0.000 0.928 55 K CB 1.381 33.910 32.500 0.049 0.000 1.039 55 K HN 0.674 nan 8.250 nan 0.000 0.470 56 V N 0.720 120.655 119.914 0.035 0.000 3.102 56 V HA 0.614 4.734 4.120 -0.001 0.000 0.312 56 V C -0.905 175.181 176.094 -0.013 0.000 1.135 56 V CA -1.272 61.032 62.300 0.006 0.000 1.022 56 V CB 1.791 33.632 31.823 0.029 0.000 1.056 56 V HN 0.755 nan 8.190 nan 0.000 0.436 57 R N 1.518 121.968 120.500 -0.083 0.000 2.265 57 R HA 0.459 4.799 4.340 -0.001 0.000 0.319 57 R C -0.600 175.687 176.300 -0.021 0.000 1.006 57 R CA -0.409 55.591 56.100 -0.167 0.000 0.880 57 R CB 1.644 31.567 30.300 -0.628 0.000 1.077 57 R HN 0.884 nan 8.270 nan 0.000 0.454 58 Q N 3.549 123.364 119.800 0.025 0.000 2.360 58 Q HA 0.187 4.526 4.340 -0.001 0.000 0.254 58 Q C -1.449 174.556 176.000 0.009 0.000 0.975 58 Q CA -0.429 55.414 55.803 0.067 0.000 0.912 58 Q CB 0.674 29.458 28.738 0.077 0.000 1.212 58 Q HN 0.509 nan 8.270 nan 0.000 0.452 59 Y N 2.563 122.935 120.300 0.120 0.000 2.331 59 Y HA 0.294 4.843 4.550 -0.001 0.000 0.338 59 Y C -0.087 175.861 175.900 0.079 0.000 0.992 59 Y CA -0.719 57.453 58.100 0.121 0.000 1.121 59 Y CB 1.342 39.856 38.460 0.089 0.000 1.184 59 Y HN 0.576 nan 8.280 nan 0.000 0.469 60 D N 2.238 122.757 120.400 0.198 0.000 2.277 60 D HA 0.185 4.824 4.640 -0.001 0.000 0.250 60 D C -0.349 176.022 176.300 0.117 0.000 1.032 60 D CA -0.364 53.713 54.000 0.128 0.000 0.947 60 D CB 1.206 42.056 40.800 0.083 0.000 1.159 60 D HN 0.575 nan 8.370 nan 0.000 0.460 61 Q N -0.156 119.693 119.800 0.082 0.000 2.460 61 Q HA -0.158 4.181 4.340 -0.001 0.000 0.311 61 Q C -0.679 175.358 176.000 0.062 0.000 1.396 61 Q CA 0.365 56.206 55.803 0.063 0.000 0.838 61 Q CB -0.819 27.953 28.738 0.056 0.000 1.140 61 Q HN 0.348 nan 8.270 nan 0.000 0.415 62 I N 1.172 121.778 120.570 0.060 0.000 2.359 62 I HA 0.381 4.550 4.170 -0.001 0.000 0.294 62 I C 0.809 176.940 176.117 0.023 0.000 0.987 62 I CA -0.648 60.674 61.300 0.037 0.000 1.225 62 I CB 1.247 39.264 38.000 0.028 0.000 1.366 62 I HN 0.173 nan 8.210 nan 0.000 0.466 63 I N 6.623 127.201 120.570 0.013 0.000 2.396 63 I HA 0.380 4.549 4.170 -0.001 0.000 0.292 63 I C 0.127 176.247 176.117 0.005 0.000 0.999 63 I CA -0.240 61.068 61.300 0.012 0.000 1.310 63 I CB 1.069 39.076 38.000 0.011 0.000 1.404 63 I HN 0.315 nan 8.210 nan 0.000 0.496 64 I N 4.989 125.565 120.570 0.011 0.000 2.740 64 I HA 0.324 4.493 4.170 -0.001 0.000 0.303 64 I C -0.278 175.850 176.117 0.019 0.000 1.044 64 I CA -0.709 60.596 61.300 0.009 0.000 1.064 64 I CB 2.366 40.370 38.000 0.008 0.000 1.249 64 I HN 0.599 nan 8.210 nan 0.000 0.433 65 E N 5.932 126.143 120.200 0.018 0.000 2.113 65 E HA 0.523 4.872 4.350 -0.001 0.000 0.273 65 E C -1.480 175.144 176.600 0.040 0.000 0.924 65 E CA -0.496 55.922 56.400 0.031 0.000 0.764 65 E CB 1.215 30.925 29.700 0.017 0.000 1.104 65 E HN 0.455 nan 8.360 nan 0.000 0.406 66 I N 4.232 124.844 120.570 0.069 0.000 2.382 66 I HA 0.331 4.501 4.170 -0.001 0.000 0.285 66 I C 0.354 176.541 176.117 0.116 0.000 1.007 66 I CA -0.559 60.780 61.300 0.065 0.000 1.142 66 I CB 1.702 39.726 38.000 0.039 0.000 1.289 66 I HN 0.834 nan 8.210 nan 0.000 0.453 67 A N 4.901 127.773 122.820 0.088 0.000 2.665 67 A HA -0.116 4.203 4.320 -0.001 0.000 0.301 67 A C 1.493 179.180 177.584 0.171 0.000 1.509 67 A CA 1.042 53.148 52.037 0.115 0.000 0.789 67 A CB -1.812 17.252 19.000 0.107 0.000 1.024 67 A HN 1.809 nan 8.150 nan 0.000 0.460 68 G N -2.549 106.302 108.800 0.085 0.000 2.176 68 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.253 68 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.253 68 G C -0.143 174.693 174.900 -0.107 0.000 0.979 68 G CA 0.900 45.991 45.100 -0.016 0.000 0.641 68 G HN 1.702 nan 8.290 nan 0.000 0.530 69 H N 0.216 119.286 119.070 0.001 0.000 2.511 69 H HA 0.553 5.108 4.556 -0.001 0.000 0.328 69 H C 0.322 175.651 175.328 0.001 0.000 1.044 69 H CA -0.488 55.561 56.048 0.001 0.000 1.212 69 H CB 1.404 31.167 29.762 0.002 0.000 1.428 69 H HN 0.181 nan 8.280 nan 0.000 0.483 70 K N 2.846 123.298 120.400 0.086 0.000 2.249 70 K HA 0.668 4.987 4.320 -0.001 0.000 0.280 70 K C -0.850 175.786 176.600 0.060 0.000 1.033 70 K CA -0.318 56.002 56.287 0.054 0.000 0.946 70 K CB 0.668 33.184 32.500 0.026 0.000 1.005 70 K HN 0.719 nan 8.250 nan 0.000 0.469 71 A N 4.332 127.178 122.820 0.044 0.000 2.530 71 A HA 0.719 5.038 4.320 -0.001 0.000 0.288 71 A C -1.463 176.138 177.584 0.028 0.000 1.172 71 A CA -0.918 51.141 52.037 0.036 0.000 0.733 71 A CB 1.208 20.228 19.000 0.033 0.000 1.320 71 A HN 0.789 nan 8.150 nan 0.000 0.419 72 I N -0.588 119.997 120.570 0.026 0.000 2.686 72 I HA 0.742 4.911 4.170 -0.001 0.000 0.295 72 I C 0.027 176.161 176.117 0.028 0.000 1.114 72 I CA 0.233 61.549 61.300 0.026 0.000 1.038 72 I CB 2.195 40.210 38.000 0.026 0.000 1.238 72 I HN 1.281 nan 8.210 nan 0.000 0.420 73 G N 3.389 112.210 108.800 0.034 0.000 2.341 73 G HA2 0.228 4.187 3.960 -0.001 0.000 0.299 73 G HA3 0.228 4.187 3.960 -0.001 0.000 0.299 73 G C -1.364 173.567 174.900 0.052 0.000 1.274 73 G CA -0.580 44.544 45.100 0.038 0.000 0.853 73 G HN 0.473 nan 8.290 nan 0.000 0.493 74 T N 0.246 114.834 114.554 0.056 0.000 2.884 74 T HA 0.519 4.868 4.350 -0.001 0.000 0.298 74 T C -0.129 174.617 174.700 0.077 0.000 0.998 74 T CA 0.049 62.195 62.100 0.078 0.000 1.124 74 T CB 1.268 70.177 68.868 0.070 0.000 0.931 74 T HN 0.616 nan 8.240 nan 0.000 0.531 75 V N 4.898 124.877 119.914 0.109 0.000 2.588 75 V HA 0.435 4.555 4.120 -0.001 0.000 0.304 75 V C -0.210 175.973 176.094 0.148 0.000 1.042 75 V CA -0.912 61.445 62.300 0.095 0.000 0.877 75 V CB 1.674 33.529 31.823 0.053 0.000 0.996 75 V HN 0.703 nan 8.190 nan 0.000 0.425 76 L N 4.871 126.155 121.223 0.101 0.000 2.307 76 L HA 0.687 5.026 4.340 -0.001 0.000 0.282 76 L C -0.649 176.271 176.870 0.082 0.000 1.051 76 L CA -0.729 54.173 54.840 0.104 0.000 0.804 76 L CB 1.720 43.818 42.059 0.064 0.000 1.197 76 L HN 0.339 nan 8.230 nan 0.000 0.431 77 V N 2.109 122.080 119.914 0.095 0.000 2.487 77 V HA 0.930 5.049 4.120 -0.001 0.000 0.298 77 V C 0.316 176.409 176.094 -0.002 0.000 1.028 77 V CA -0.238 62.087 62.300 0.042 0.000 0.860 77 V CB 1.347 33.206 31.823 0.060 0.000 0.991 77 V HN 1.020 nan 8.190 nan 0.000 0.427 78 G N 5.141 113.932 108.800 -0.015 0.000 2.340 78 G HA2 0.448 4.407 3.960 -0.001 0.000 0.299 78 G HA3 0.448 4.407 3.960 -0.001 0.000 0.299 78 G C -3.149 171.740 174.900 -0.017 0.000 1.291 78 G CA -0.498 44.588 45.100 -0.023 0.000 0.841 78 G HN 0.379 nan 8.290 nan 0.000 0.500 79 P HA 0.192 nan 4.420 nan 0.000 0.218 79 P C 0.273 177.568 177.300 -0.008 0.000 1.793 79 P CA 0.216 63.310 63.100 -0.010 0.000 0.941 79 P CB -0.102 31.595 31.700 -0.006 0.000 1.919 80 T N 2.203 116.751 114.554 -0.010 0.000 2.907 80 T HA 0.206 4.555 4.350 -0.001 0.000 0.298 80 T C -1.214 173.479 174.700 -0.013 0.000 1.017 80 T CA -1.647 60.446 62.100 -0.012 0.000 1.118 80 T CB 0.508 69.368 68.868 -0.013 0.000 0.948 80 T HN 0.069 nan 8.240 nan 0.000 0.531 81 P HA 0.142 nan 4.420 nan 0.000 0.233 81 P C -0.311 176.982 177.300 -0.011 0.000 1.167 81 P CA 0.331 63.424 63.100 -0.012 0.000 0.770 81 P CB 0.213 31.906 31.700 -0.012 0.000 0.837 82 V N 0.060 119.967 119.914 -0.013 0.000 3.012 82 V HA 0.243 4.362 4.120 -0.001 0.000 0.307 82 V C -0.397 175.690 176.094 -0.012 0.000 1.166 82 V CA -1.041 61.252 62.300 -0.012 0.000 0.974 82 V CB 2.258 34.074 31.823 -0.011 0.000 1.040 82 V HN -0.133 nan 8.190 nan 0.000 0.428 83 N N 3.190 121.883 118.700 -0.011 0.000 2.497 83 N HA 0.506 5.246 4.740 -0.001 0.000 0.271 83 N C -0.833 174.671 175.510 -0.010 0.000 1.142 83 N CA 0.128 53.171 53.050 -0.011 0.000 0.965 83 N CB 1.323 39.803 38.487 -0.012 0.000 1.077 83 N HN 0.543 nan 8.380 nan 0.000 0.462 84 I N 3.050 123.614 120.570 -0.010 0.000 2.447 84 I HA 0.272 4.442 4.170 -0.001 0.000 0.287 84 I C -0.353 175.760 176.117 -0.007 0.000 1.023 84 I CA -0.733 60.561 61.300 -0.010 0.000 1.083 84 I CB 1.708 39.701 38.000 -0.012 0.000 1.245 84 I HN 0.159 nan 8.210 nan 0.000 0.434 85 I N 5.594 126.160 120.570 -0.007 0.000 2.301 85 I HA 0.347 4.516 4.170 -0.001 0.000 0.292 85 I C 0.906 177.019 176.117 -0.007 0.000 1.046 85 I CA 0.089 61.386 61.300 -0.005 0.000 1.282 85 I CB 0.473 38.470 38.000 -0.006 0.000 1.409 85 I HN 0.609 nan 8.210 nan 0.000 0.484 86 G N 5.744 114.542 108.800 -0.004 0.000 2.557 86 G HA2 0.379 4.338 3.960 -0.001 0.000 0.302 86 G HA3 0.379 4.338 3.960 -0.001 0.000 0.302 86 G C 0.895 175.793 174.900 -0.003 0.000 1.311 86 G CA -0.544 44.554 45.100 -0.004 0.000 1.030 86 G HN 0.564 nan 8.290 nan 0.000 0.509 87 R N 0.101 120.599 120.500 -0.003 0.000 2.127 87 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 87 R C 2.382 178.683 176.300 0.001 0.000 1.134 87 R CA 1.473 57.571 56.100 -0.002 0.000 0.975 87 R CB -0.161 30.138 30.300 -0.001 0.000 0.865 87 R HN 0.713 nan 8.270 nan 0.000 0.447 88 N N 1.130 119.833 118.700 0.006 0.000 2.272 88 N HA -0.188 4.552 4.740 -0.001 0.000 0.185 88 N C 1.477 176.993 175.510 0.010 0.000 1.014 88 N CA 1.413 54.470 53.050 0.011 0.000 0.870 88 N CB -0.165 38.333 38.487 0.018 0.000 0.975 88 N HN 0.308 nan 8.380 nan 0.000 0.433 89 L N -0.305 120.922 121.223 0.006 0.000 2.470 89 L HA 0.231 4.571 4.340 -0.001 0.000 0.219 89 L C 2.366 179.232 176.870 -0.006 0.000 1.071 89 L CA -0.036 54.807 54.840 0.005 0.000 0.850 89 L CB -0.091 41.973 42.059 0.008 0.000 1.040 89 L HN -0.032 nan 8.230 nan 0.000 0.475 90 L N 0.229 121.445 121.223 -0.011 0.000 2.079 90 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 90 L C 2.824 179.679 176.870 -0.025 0.000 1.081 90 L CA 1.992 56.817 54.840 -0.024 0.000 0.752 90 L CB -1.070 40.975 42.059 -0.022 0.000 0.896 90 L HN 0.451 nan 8.230 nan 0.000 0.433 91 T N -3.524 111.022 114.554 -0.013 0.000 2.759 91 T HA -0.218 4.131 4.350 -0.001 0.000 0.269 91 T C 1.831 176.524 174.700 -0.011 0.000 1.042 91 T CA 0.908 63.001 62.100 -0.011 0.000 1.140 91 T CB -0.242 68.624 68.868 -0.003 0.000 0.864 91 T HN 0.251 nan 8.240 nan 0.000 0.455 92 Q N 1.300 121.097 119.800 -0.005 0.000 2.230 92 Q HA 0.144 4.483 4.340 -0.001 0.000 0.202 92 Q C 2.385 178.386 176.000 0.001 0.000 0.963 92 Q CA 1.005 56.810 55.803 0.004 0.000 0.866 92 Q CB -0.432 28.314 28.738 0.013 0.000 0.931 92 Q HN 0.916 nan 8.270 nan 0.000 0.452 93 I N -4.061 116.492 120.570 -0.029 0.000 3.875 93 I HA 0.369 4.539 4.170 -0.001 0.000 0.329 93 I C 0.784 176.837 176.117 -0.107 0.000 1.295 93 I CA 0.531 61.783 61.300 -0.080 0.000 1.129 93 I CB -0.103 37.796 38.000 -0.168 0.000 1.008 93 I HN 0.104 nan 8.210 nan 0.000 0.413 94 G N 1.810 110.577 108.800 -0.056 0.000 2.176 94 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.252 94 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.252 94 G C 0.332 175.197 174.900 -0.057 0.000 1.024 94 G CA 0.040 45.113 45.100 -0.045 0.000 0.755 94 G HN 0.951 nan 8.290 nan 0.000 0.507 95 A N 0.204 122.986 122.820 -0.063 0.000 2.401 95 A HA 0.795 5.114 4.320 -0.001 0.000 0.259 95 A C 0.825 178.391 177.584 -0.030 0.000 1.103 95 A CA 1.094 53.098 52.037 -0.055 0.000 0.789 95 A CB 0.464 19.430 19.000 -0.056 0.000 1.035 95 A HN 1.857 nan 8.150 nan 0.000 0.491 96 T N 0.212 114.752 114.554 -0.023 0.000 2.906 96 T HA 0.650 4.999 4.350 -0.001 0.000 0.295 96 T C -0.532 174.172 174.700 0.006 0.000 1.075 96 T CA -0.717 61.379 62.100 -0.008 0.000 1.005 96 T CB 0.918 69.779 68.868 -0.011 0.000 1.136 96 T HN 0.414 nan 8.240 nan 0.000 0.498 97 L N 2.475 123.716 121.223 0.030 0.000 2.276 97 L HA 0.492 4.832 4.340 -0.001 0.000 0.286 97 L C 0.132 177.067 176.870 0.109 0.000 1.061 97 L CA -0.656 54.228 54.840 0.074 0.000 0.807 97 L CB 0.719 42.850 42.059 0.119 0.000 1.177 97 L HN 0.671 nan 8.230 nan 0.000 0.429 98 N N 4.825 123.602 118.700 0.127 0.000 2.296 98 N HA 0.651 5.391 4.740 -0.001 0.000 0.294 98 N C -1.161 174.476 175.510 0.211 0.000 1.033 98 N CA -0.299 52.796 53.050 0.076 0.000 0.839 98 N CB 2.616 41.110 38.487 0.012 0.000 1.395 98 N HN 0.404 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.925 119.950 -0.041 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.973 58.000 -0.044 0.000 1.383 99 F CB 0.000 38.968 39.000 -0.052 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574