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 3ggx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.715 31.700 0.026 0.000 0.726 2 Q N 0.672 120.481 119.800 0.014 0.000 2.241 2 Q HA 0.703 5.043 4.340 0.000 0.000 0.254 2 Q C -0.974 175.036 176.000 0.017 0.000 0.917 2 Q CA -0.686 55.126 55.803 0.015 0.000 0.919 2 Q CB 0.939 29.690 28.738 0.022 0.000 1.237 2 Q HN 0.417 nan 8.270 nan 0.000 0.434 3 I N 3.708 124.285 120.570 0.013 0.000 2.439 3 I HA 0.215 4.386 4.170 0.000 0.000 0.285 3 I C 0.354 176.475 176.117 0.007 0.000 1.021 3 I CA -0.659 60.649 61.300 0.012 0.000 1.091 3 I CB 1.944 39.945 38.000 0.001 0.000 1.242 3 I HN 0.740 nan 8.210 nan 0.000 0.439 4 T N 3.696 118.264 114.554 0.023 0.000 2.732 4 T HA 0.448 4.798 4.350 0.000 0.000 0.287 4 T C 0.549 175.210 174.700 -0.064 0.000 0.993 4 T CA -0.430 61.665 62.100 -0.008 0.000 0.966 4 T CB 1.217 70.150 68.868 0.108 0.000 1.047 4 T HN 0.504 nan 8.240 nan 0.000 0.527 5 L N -0.791 120.298 121.223 -0.223 0.000 3.069 5 L HA 0.318 4.658 4.340 0.000 0.000 0.271 5 L C 1.185 177.929 176.870 -0.209 0.000 1.201 5 L CA -0.534 54.192 54.840 -0.190 0.000 1.015 5 L CB -0.104 41.844 42.059 -0.185 0.000 1.371 5 L HN 0.756 nan 8.230 nan 0.000 0.574 6 W N 0.927 122.219 121.300 -0.013 0.000 2.392 6 W HA -0.104 4.555 4.660 -0.001 0.000 0.279 6 W C 0.912 177.424 176.519 -0.012 0.000 1.225 6 W CA 0.216 57.553 57.345 -0.013 0.000 1.233 6 W CB -0.164 29.290 29.460 -0.010 0.000 1.122 6 W HN 0.174 nan 8.180 nan 0.000 0.561 7 Q N -0.553 119.297 119.800 0.083 0.000 2.387 7 Q HA 0.348 4.688 4.340 0.000 0.000 0.273 7 Q C -0.070 175.935 176.000 0.007 0.000 1.089 7 Q CA -0.907 54.920 55.803 0.041 0.000 0.824 7 Q CB 1.217 29.982 28.738 0.044 0.000 1.367 7 Q HN -0.089 nan 8.270 nan 0.000 0.443 8 R N 2.343 122.844 120.500 0.001 0.000 2.537 8 R HA 0.026 4.366 4.340 0.000 0.000 0.281 8 R C -1.914 174.382 176.300 -0.006 0.000 0.988 8 R CA -0.713 55.382 56.100 -0.009 0.000 1.077 8 R CB -0.244 30.052 30.300 -0.008 0.000 0.932 8 R HN 0.381 nan 8.270 nan 0.000 0.409 9 P HA 0.086 nan 4.420 nan 0.000 0.237 9 P C -0.571 176.725 177.300 -0.007 0.000 1.788 9 P CA 0.155 63.250 63.100 -0.009 0.000 1.061 9 P CB 0.108 31.799 31.700 -0.015 0.000 1.967 10 L N 3.025 124.246 121.223 -0.003 0.000 2.290 10 L HA 0.444 4.784 4.340 0.000 0.000 0.284 10 L C 0.718 177.588 176.870 0.000 0.000 1.078 10 L CA -0.764 54.074 54.840 -0.003 0.000 0.815 10 L CB 1.390 43.448 42.059 -0.002 0.000 1.162 10 L HN 0.101 nan 8.230 nan 0.000 0.435 11 V N -0.640 119.274 119.914 0.000 0.000 2.841 11 V HA 0.491 4.611 4.120 0.000 0.000 0.310 11 V C 0.117 176.214 176.094 0.006 0.000 1.090 11 V CA -0.812 61.491 62.300 0.005 0.000 0.930 11 V CB 1.535 33.361 31.823 0.005 0.000 1.014 11 V HN 0.709 nan 8.190 nan 0.000 0.425 12 T N 5.731 120.290 114.554 0.009 0.000 2.933 12 T HA 0.426 4.776 4.350 0.000 0.000 0.306 12 T C 0.130 174.837 174.700 0.011 0.000 1.045 12 T CA 0.753 62.858 62.100 0.008 0.000 1.143 12 T CB -0.135 68.739 68.868 0.010 0.000 1.003 12 T HN 1.239 nan 8.240 nan 0.000 0.540 13 I N -0.904 119.669 120.570 0.005 0.000 2.934 13 I HA 0.774 4.944 4.170 0.000 0.000 0.306 13 I C -0.919 175.198 176.117 -0.000 0.000 1.110 13 I CA -1.411 59.892 61.300 0.006 0.000 1.019 13 I CB 2.587 40.588 38.000 0.001 0.000 1.227 13 I HN 0.524 nan 8.210 nan 0.000 0.434 14 K N 6.000 126.400 120.400 -0.000 0.000 2.397 14 K HA 0.678 4.999 4.320 0.000 0.000 0.253 14 K C -2.063 174.530 176.600 -0.011 0.000 0.932 14 K CA -0.749 55.535 56.287 -0.006 0.000 0.795 14 K CB 2.539 35.037 32.500 -0.003 0.000 1.159 14 K HN 0.863 nan 8.250 nan 0.000 0.424 15 I N 2.821 123.379 120.570 -0.020 0.000 2.644 15 I HA 0.336 4.506 4.170 0.000 0.000 0.291 15 I C 0.204 176.300 176.117 -0.034 0.000 1.180 15 I CA 0.144 61.427 61.300 -0.029 0.000 1.040 15 I CB 1.734 39.710 38.000 -0.039 0.000 1.255 15 I HN 0.958 nan 8.210 nan 0.000 0.422 16 G N 4.685 113.466 108.800 -0.031 0.000 2.249 16 G HA2 -0.154 3.806 3.960 0.000 0.000 0.273 16 G HA3 -0.154 3.806 3.960 0.000 0.000 0.273 16 G C 0.993 175.879 174.900 -0.023 0.000 1.036 16 G CA 0.450 45.531 45.100 -0.030 0.000 0.824 16 G HN 2.112 nan 8.290 nan 0.000 0.504 17 G N -2.090 106.700 108.800 -0.018 0.000 2.143 17 G HA2 -0.189 3.771 3.960 0.000 0.000 0.248 17 G HA3 -0.189 3.771 3.960 0.000 0.000 0.248 17 G C 0.080 174.971 174.900 -0.015 0.000 0.991 17 G CA 1.084 46.175 45.100 -0.014 0.000 0.689 17 G HN 1.204 nan 8.290 nan 0.000 0.522 18 Q N -0.874 118.915 119.800 -0.018 0.000 2.377 18 Q HA 0.729 5.069 4.340 0.000 0.000 0.271 18 Q C 0.081 176.072 176.000 -0.016 0.000 1.077 18 Q CA -0.873 54.919 55.803 -0.018 0.000 0.820 18 Q CB 1.997 30.720 28.738 -0.024 0.000 1.347 18 Q HN 0.306 nan 8.270 nan 0.000 0.444 19 L N 2.030 123.246 121.223 -0.013 0.000 2.307 19 L HA 0.569 4.909 4.340 0.000 0.000 0.282 19 L C -0.393 176.470 176.870 -0.013 0.000 1.051 19 L CA -0.387 54.447 54.840 -0.010 0.000 0.804 19 L CB 0.910 42.965 42.059 -0.007 0.000 1.197 19 L HN 0.478 nan 8.230 nan 0.000 0.431 20 K N 1.644 122.037 120.400 -0.012 0.000 2.533 20 K HA 0.433 4.753 4.320 0.000 0.000 0.272 20 K C -1.235 175.359 176.600 -0.009 0.000 0.985 20 K CA -0.939 55.340 56.287 -0.013 0.000 0.876 20 K CB 2.304 34.792 32.500 -0.019 0.000 1.452 20 K HN 0.405 nan 8.250 nan 0.000 0.439 21 E N 0.597 120.791 120.200 -0.009 0.000 2.343 21 E HA 0.552 4.902 4.350 0.000 0.000 0.269 21 E C -0.968 175.626 176.600 -0.009 0.000 1.047 21 E CA -0.494 55.902 56.400 -0.007 0.000 0.874 21 E CB 1.639 31.334 29.700 -0.007 0.000 1.033 21 E HN 0.567 nan 8.360 nan 0.000 0.409 22 A N 2.347 125.163 122.820 -0.007 0.000 2.606 22 A HA 0.466 4.786 4.320 0.000 0.000 0.293 22 A C -1.746 175.832 177.584 -0.009 0.000 1.082 22 A CA -0.725 51.307 52.037 -0.009 0.000 0.685 22 A CB 1.191 20.185 19.000 -0.010 0.000 1.284 22 A HN 0.437 nan 8.150 nan 0.000 0.408 23 L N 1.740 122.957 121.223 -0.011 0.000 2.265 23 L HA 0.564 4.904 4.340 0.000 0.000 0.289 23 L C -0.805 176.057 176.870 -0.013 0.000 1.033 23 L CA -0.271 54.562 54.840 -0.012 0.000 0.814 23 L CB 0.631 42.681 42.059 -0.014 0.000 1.203 23 L HN 0.585 nan 8.230 nan 0.000 0.423 24 L N 5.130 126.344 121.223 -0.014 0.000 2.433 24 L HA 0.263 4.603 4.340 0.000 0.000 0.275 24 L C -0.276 176.584 176.870 -0.016 0.000 1.128 24 L CA 0.076 54.907 54.840 -0.015 0.000 0.875 24 L CB 0.218 42.267 42.059 -0.018 0.000 1.171 24 L HN 0.594 nan 8.230 nan 0.000 0.463 25 D N 2.245 122.636 120.400 -0.015 0.000 2.408 25 D HA 0.080 4.720 4.640 0.000 0.000 0.261 25 D C 1.161 177.453 176.300 -0.013 0.000 1.190 25 D CA -0.364 53.626 54.000 -0.016 0.000 0.910 25 D CB 1.360 42.150 40.800 -0.017 0.000 1.097 25 D HN 0.592 nan 8.370 nan 0.000 0.522 26 T N -0.429 114.117 114.554 -0.013 0.000 3.051 26 T HA 0.020 4.370 4.350 0.000 0.000 0.269 26 T C 1.608 176.303 174.700 -0.008 0.000 1.127 26 T CA 0.666 62.761 62.100 -0.008 0.000 1.107 26 T CB 0.052 68.918 68.868 -0.003 0.000 0.898 26 T HN 0.280 nan 8.240 nan 0.000 0.517 27 G N 0.413 109.205 108.800 -0.014 0.000 3.181 27 G HA2 0.538 4.498 3.960 0.000 0.000 0.219 27 G HA3 0.538 4.498 3.960 0.000 0.000 0.219 27 G C 0.264 175.154 174.900 -0.016 0.000 1.182 27 G CA -0.014 45.076 45.100 -0.016 0.000 0.791 27 G HN 0.830 nan 8.290 nan 0.000 0.537 28 A N -0.005 122.807 122.820 -0.013 0.000 2.343 28 A HA 0.581 4.901 4.320 0.000 0.000 0.308 28 A C 0.356 177.937 177.584 -0.003 0.000 1.092 28 A CA -0.524 51.506 52.037 -0.011 0.000 0.751 28 A CB 1.320 20.312 19.000 -0.013 0.000 1.203 28 A HN -0.005 nan 8.150 nan 0.000 0.452 29 D N 0.744 121.144 120.400 0.000 0.000 2.123 29 D HA -0.026 4.614 4.640 0.000 0.000 0.200 29 D C 0.142 176.449 176.300 0.013 0.000 0.976 29 D CA 1.564 55.569 54.000 0.008 0.000 0.831 29 D CB 0.258 41.066 40.800 0.013 0.000 0.974 29 D HN 0.682 nan 8.370 nan 0.000 0.469 30 D N -0.548 119.861 120.400 0.014 0.000 2.506 30 D HA 0.301 4.941 4.640 0.000 0.000 0.254 30 D C -0.234 176.076 176.300 0.015 0.000 1.089 30 D CA -0.356 53.657 54.000 0.021 0.000 1.050 30 D CB 1.085 41.904 40.800 0.031 0.000 1.221 30 D HN -0.244 nan 8.370 nan 0.000 0.589 31 T N 0.272 114.839 114.554 0.021 0.000 2.824 31 T HA 0.469 4.819 4.350 0.000 0.000 0.280 31 T C -0.745 173.966 174.700 0.018 0.000 0.995 31 T CA -0.625 61.484 62.100 0.015 0.000 1.009 31 T CB 1.402 70.279 68.868 0.014 0.000 0.955 31 T HN 0.205 nan 8.240 nan 0.000 0.452 32 V N 5.963 125.881 119.914 0.008 0.000 2.567 32 V HA 0.585 4.705 4.120 0.000 0.000 0.298 32 V C -1.408 174.683 176.094 -0.006 0.000 1.047 32 V CA -0.780 61.525 62.300 0.007 0.000 0.880 32 V CB 0.880 32.708 31.823 0.007 0.000 1.009 32 V HN 0.780 nan 8.190 nan 0.000 0.429 33 L N 4.866 126.081 121.223 -0.012 0.000 2.343 33 L HA 0.613 4.953 4.340 0.000 0.000 0.275 33 L C 0.581 177.433 176.870 -0.030 0.000 1.056 33 L CA -0.693 54.130 54.840 -0.027 0.000 0.804 33 L CB 1.419 43.451 42.059 -0.046 0.000 1.203 33 L HN 0.611 nan 8.230 nan 0.000 0.440 34 E N 1.388 121.569 120.200 -0.032 0.000 2.459 34 E HA -0.039 4.312 4.350 0.000 0.000 0.264 34 E C -0.271 176.302 176.600 -0.045 0.000 1.055 34 E CA -0.198 56.182 56.400 -0.033 0.000 0.957 34 E CB 0.363 30.045 29.700 -0.029 0.000 0.952 34 E HN 0.323 nan 8.360 nan 0.000 0.448 35 E N 2.041 122.214 120.200 -0.045 0.000 2.708 35 E HA -0.107 4.243 4.350 0.000 0.000 0.260 35 E C -0.076 176.484 176.600 -0.067 0.000 0.937 35 E CA 1.062 57.427 56.400 -0.059 0.000 0.953 35 E CB 0.126 29.794 29.700 -0.054 0.000 0.915 35 E HN 0.432 nan 8.360 nan 0.000 0.487 36 M N -0.856 118.690 119.600 -0.090 0.000 3.008 36 M HA 0.565 5.045 4.480 0.000 0.000 0.271 36 M C -0.757 175.472 176.300 -0.118 0.000 1.265 36 M CA -0.897 54.347 55.300 -0.094 0.000 0.817 36 M CB 1.245 33.784 32.600 -0.101 0.000 1.638 36 M HN 0.181 nan 8.290 nan 0.000 0.479 37 S N 1.245 116.880 115.700 -0.107 0.000 2.480 37 S HA 0.850 5.320 4.470 0.000 0.000 0.286 37 S C -0.793 173.711 174.600 -0.160 0.000 1.180 37 S CA -0.667 57.471 58.200 -0.102 0.000 1.075 37 S CB 0.612 63.781 63.200 -0.052 0.000 0.996 37 S HN 0.581 nan 8.310 nan 0.000 0.487 38 L N 3.654 124.759 121.223 -0.196 0.000 2.445 38 L HA 0.546 4.886 4.340 0.000 0.000 0.262 38 L C -2.343 174.522 176.870 -0.008 0.000 0.974 38 L CA -1.768 52.901 54.840 -0.286 0.000 0.822 38 L CB 2.670 44.172 42.059 -0.927 0.000 1.339 38 L HN 0.526 nan 8.230 nan 0.000 0.409 39 P HA 0.571 nan 4.420 nan 0.000 0.279 39 P C -0.167 177.292 177.300 0.264 0.000 1.252 39 P CA 0.145 63.333 63.100 0.147 0.000 0.811 39 P CB 1.732 33.478 31.700 0.077 0.000 1.035 40 G N 0.946 109.892 108.800 0.243 0.000 2.462 40 G HA2 -0.037 3.923 3.960 0.000 0.000 0.685 40 G HA3 -0.037 3.923 3.960 0.000 0.000 0.685 40 G C -0.982 174.055 174.900 0.228 0.000 1.295 40 G CA -0.983 44.248 45.100 0.219 0.000 0.941 40 G HN 0.733 nan 8.290 nan 0.000 0.554 41 R N -0.483 120.081 120.500 0.106 0.000 2.553 41 R HA 0.777 5.117 4.340 0.000 0.000 0.263 41 R C 0.104 176.358 176.300 -0.076 0.000 1.066 41 R CA -0.299 55.794 56.100 -0.012 0.000 1.135 41 R CB 1.091 31.329 30.300 -0.103 0.000 1.148 41 R HN 0.871 nan 8.270 nan 0.000 0.558 42 W N -0.561 120.548 121.300 -0.317 0.000 3.083 42 W HA 0.580 5.240 4.660 0.000 0.000 0.333 42 W C -1.505 174.858 176.519 -0.259 0.000 1.217 42 W CA -1.161 55.885 57.345 -0.499 0.000 1.170 42 W CB 0.820 29.710 29.460 -0.950 0.000 1.437 42 W HN 0.362 nan 8.180 nan 0.000 0.557 43 K N 2.537 122.949 120.400 0.019 0.000 2.316 43 K HA 0.444 4.764 4.320 0.000 0.000 0.251 43 K C -2.489 174.217 176.600 0.177 0.000 0.934 43 K CA -1.737 54.534 56.287 -0.028 0.000 0.802 43 K CB 2.696 35.164 32.500 -0.053 0.000 1.171 43 K HN 0.036 nan 8.250 nan 0.000 0.426 44 P HA 0.092 nan 4.420 nan 0.000 0.275 44 P C -1.202 176.171 177.300 0.121 0.000 1.227 44 P CA -0.183 63.053 63.100 0.227 0.000 0.781 44 P CB 1.026 32.840 31.700 0.191 0.000 0.906 45 K N 2.512 122.983 120.400 0.119 0.000 2.509 45 K HA 0.615 4.935 4.320 0.000 0.000 0.266 45 K C -1.523 175.138 176.600 0.102 0.000 0.987 45 K CA -1.138 55.204 56.287 0.092 0.000 0.868 45 K CB 2.040 34.595 32.500 0.090 0.000 1.421 45 K HN 0.372 nan 8.250 nan 0.000 0.444 46 M N 4.515 124.181 119.600 0.111 0.000 2.190 46 M HA 0.442 4.922 4.480 0.000 0.000 0.312 46 M C -1.018 175.442 176.300 0.267 0.000 0.990 46 M CA -0.599 54.800 55.300 0.165 0.000 0.927 46 M CB 1.140 33.798 32.600 0.096 0.000 1.571 46 M HN 0.529 nan 8.290 nan 0.000 0.427 47 I N 0.782 121.510 120.570 0.264 0.000 2.797 47 I HA 1.103 5.274 4.170 0.000 0.000 0.307 47 I C -0.281 175.830 176.117 -0.009 0.000 1.033 47 I CA -0.919 60.486 61.300 0.175 0.000 1.071 47 I CB 2.284 40.318 38.000 0.056 0.000 1.255 47 I HN 0.695 nan 8.210 nan 0.000 0.445 48 G N 1.284 109.826 108.800 -0.431 0.000 2.755 48 G HA2 0.642 4.602 3.960 0.000 0.000 0.297 48 G HA3 0.642 4.602 3.960 0.000 0.000 0.297 48 G C -0.964 173.575 174.900 -0.602 0.000 1.441 48 G CA -0.155 44.317 45.100 -1.046 0.000 0.964 48 G HN 1.101 nan 8.290 nan 0.000 0.540 49 G N -0.169 108.381 108.800 -0.417 0.000 3.354 49 G HA2 0.497 4.457 3.960 0.000 0.000 0.174 49 G HA3 0.497 4.457 3.960 0.000 0.000 0.174 49 G C -0.538 174.238 174.900 -0.208 0.000 1.140 49 G CA -0.692 44.262 45.100 -0.243 0.000 0.897 49 G HN 0.699 nan 8.290 nan 0.000 0.685 50 I N 2.204 122.697 120.570 -0.128 0.000 2.421 50 I HA 0.379 4.549 4.170 0.000 0.000 0.291 50 I C 1.187 177.254 176.117 -0.084 0.000 1.089 50 I CA 1.405 62.651 61.300 -0.091 0.000 1.354 50 I CB 0.477 38.440 38.000 -0.061 0.000 1.413 50 I HN 0.964 nan 8.210 nan 0.000 0.513 51 G N 3.886 112.641 108.800 -0.074 0.000 2.143 51 G HA2 0.059 4.019 3.960 0.000 0.000 0.175 51 G HA3 0.059 4.019 3.960 0.000 0.000 0.175 51 G C 0.322 175.197 174.900 -0.041 0.000 1.004 51 G CA -0.254 44.819 45.100 -0.045 0.000 0.671 51 G HN 1.308 nan 8.290 nan 0.000 0.512 52 G N -1.540 107.210 108.800 -0.084 0.000 2.362 52 G HA2 0.403 4.363 3.960 0.000 0.000 0.517 52 G HA3 0.403 4.363 3.960 0.000 0.000 0.517 52 G C -0.684 174.111 174.900 -0.175 0.000 1.256 52 G CA -0.221 44.871 45.100 -0.013 0.000 1.027 52 G HN 1.111 nan 8.290 nan 0.000 0.491 53 F N 0.290 120.244 119.950 0.006 0.000 2.579 53 F HA 0.843 5.370 4.527 0.001 0.000 0.324 53 F C 0.893 176.698 175.800 0.009 0.000 1.058 53 F CA -0.401 57.604 58.000 0.009 0.000 0.944 53 F CB 2.060 41.067 39.000 0.010 0.000 1.245 53 F HN 0.667 nan 8.300 nan 0.000 0.477 54 I N -1.570 119.111 120.570 0.185 0.000 2.969 54 I HA 0.813 4.983 4.170 0.000 0.000 0.307 54 I C -0.826 175.364 176.117 0.122 0.000 1.149 54 I CA -1.297 60.072 61.300 0.115 0.000 1.008 54 I CB 1.614 39.647 38.000 0.055 0.000 1.232 54 I HN 0.507 nan 8.210 nan 0.000 0.435 55 K N 3.969 124.422 120.400 0.087 0.000 2.262 55 K HA 0.727 5.047 4.320 0.000 0.000 0.282 55 K C -0.562 176.075 176.600 0.061 0.000 1.066 55 K CA -0.215 56.121 56.287 0.082 0.000 0.901 55 K CB 0.717 nan 32.500 nan 0.000 1.089 55 K HN 0.878 nan 8.250 nan 0.000 0.476 56 V N -1.177 118.780 119.914 0.071 0.000 3.046 56 V HA 0.730 4.850 4.120 0.000 0.000 0.316 56 V C -0.333 175.802 176.094 0.068 0.000 1.104 56 V CA -1.474 60.855 62.300 0.050 0.000 1.006 56 V CB 1.924 33.782 31.823 0.058 0.000 1.058 56 V HN 0.788 nan 8.190 nan 0.000 0.440 57 R N 1.650 122.166 120.500 0.027 0.000 2.338 57 R HA 0.490 4.830 4.340 0.000 0.000 0.317 57 R C -0.679 175.689 176.300 0.114 0.000 0.968 57 R CA -0.436 55.684 56.100 0.033 0.000 0.849 57 R CB 1.839 31.905 30.300 -0.389 0.000 1.128 57 R HN 0.906 nan 8.270 nan 0.000 0.448 58 Q N 3.507 123.384 119.800 0.129 0.000 2.314 58 Q HA 0.235 4.576 4.340 0.000 0.000 0.259 58 Q C -1.442 174.572 176.000 0.024 0.000 0.951 58 Q CA -0.516 55.358 55.803 0.120 0.000 0.909 58 Q CB 0.790 29.588 28.738 0.100 0.000 1.236 58 Q HN 0.489 nan 8.270 nan 0.000 0.444 59 Y N 1.759 122.131 120.300 0.121 0.000 2.387 59 Y HA 0.393 4.943 4.550 -0.000 0.000 0.336 59 Y C -0.209 175.736 175.900 0.074 0.000 1.067 59 Y CA -0.813 57.355 58.100 0.113 0.000 1.114 59 Y CB 1.589 40.100 38.460 0.085 0.000 1.208 59 Y HN 0.566 nan 8.280 nan 0.000 0.458 60 D N 2.041 122.565 120.400 0.207 0.000 2.252 60 D HA 0.208 4.848 4.640 0.000 0.000 0.245 60 D C -0.640 175.728 176.300 0.114 0.000 1.009 60 D CA -0.414 53.662 54.000 0.127 0.000 0.870 60 D CB 1.665 42.514 40.800 0.080 0.000 1.251 60 D HN 0.588 nan 8.370 nan 0.000 0.460 61 Q N 0.530 120.379 119.800 0.082 0.000 2.460 61 Q HA -0.163 4.177 4.340 0.000 0.000 0.311 61 Q C -0.548 175.492 176.000 0.066 0.000 1.396 61 Q CA 0.460 56.301 55.803 0.064 0.000 0.838 61 Q CB -0.849 27.923 28.738 0.057 0.000 1.140 61 Q HN 0.404 nan 8.270 nan 0.000 0.415 62 I N 1.301 121.910 120.570 0.064 0.000 2.392 62 I HA 0.296 4.466 4.170 0.000 0.000 0.295 62 I C 0.350 176.480 176.117 0.023 0.000 0.985 62 I CA -0.923 60.400 61.300 0.039 0.000 1.221 62 I CB 1.254 39.266 38.000 0.020 0.000 1.366 62 I HN 0.254 nan 8.210 nan 0.000 0.467 63 L N 8.221 129.452 121.223 0.013 0.000 2.292 63 L HA 0.586 4.926 4.340 0.000 0.000 0.284 63 L C -0.737 176.135 176.870 0.002 0.000 1.065 63 L CA 0.356 55.202 54.840 0.011 0.000 0.806 63 L CB 0.557 42.622 42.059 0.011 0.000 1.175 63 L HN 0.378 nan 8.230 nan 0.000 0.431 64 I N 4.024 124.599 120.570 0.008 0.000 2.582 64 I HA 0.364 4.534 4.170 0.000 0.000 0.292 64 I C -0.563 175.564 176.117 0.017 0.000 1.066 64 I CA -0.634 60.669 61.300 0.005 0.000 1.053 64 I CB 2.207 40.210 38.000 0.004 0.000 1.241 64 I HN 0.634 nan 8.210 nan 0.000 0.421 65 E N 6.454 126.663 120.200 0.016 0.000 2.035 65 E HA 0.434 4.784 4.350 0.000 0.000 0.271 65 E C -1.023 175.600 176.600 0.038 0.000 0.953 65 E CA -0.541 55.877 56.400 0.029 0.000 0.777 65 E CB 0.888 30.598 29.700 0.016 0.000 1.104 65 E HN 0.414 nan 8.360 nan 0.000 0.408 66 I N 3.706 124.311 120.570 0.059 0.000 2.312 66 I HA 0.075 4.246 4.170 0.000 0.000 0.291 66 I C 0.551 176.729 176.117 0.102 0.000 1.031 66 I CA -0.660 60.673 61.300 0.055 0.000 1.293 66 I CB 0.982 39.001 38.000 0.032 0.000 1.403 66 I HN 0.710 nan 8.210 nan 0.000 0.484 67 C N 5.965 125.313 119.300 0.079 0.000 4.165 67 C HA -0.193 4.267 4.460 0.000 0.000 0.299 67 C C 1.634 176.728 174.990 0.173 0.000 1.445 67 C CA 0.912 59.995 59.018 0.109 0.000 2.029 67 C CB -2.459 25.347 27.740 0.110 0.000 1.288 67 C HN 1.300 nan 8.230 nan 0.000 0.752 68 G N -1.233 107.628 108.800 0.102 0.000 2.179 68 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 68 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 68 G C -0.294 174.571 174.900 -0.058 0.000 0.977 68 G CA 0.650 45.762 45.100 0.019 0.000 0.641 68 G HN 0.854 nan 8.290 nan 0.000 0.533 69 H N 0.567 119.637 119.070 0.000 0.000 2.489 69 H HA 0.584 5.140 4.556 0.001 0.000 0.322 69 H C 0.418 175.746 175.328 0.001 0.000 1.091 69 H CA -0.280 55.768 56.048 0.001 0.000 1.291 69 H CB 1.051 30.814 29.762 0.002 0.000 1.436 69 H HN 0.172 nan 8.280 nan 0.000 0.480 70 K N 1.967 122.416 120.400 0.082 0.000 2.322 70 K HA 0.610 4.931 4.320 0.000 0.000 0.283 70 K C -0.671 175.965 176.600 0.060 0.000 1.042 70 K CA -0.381 55.937 56.287 0.052 0.000 0.958 70 K CB 0.829 33.343 32.500 0.024 0.000 0.984 70 K HN 0.693 nan 8.250 nan 0.000 0.473 71 A N 4.099 126.946 122.820 0.045 0.000 2.455 71 A HA 0.601 4.921 4.320 0.000 0.000 0.300 71 A C -1.005 176.596 177.584 0.028 0.000 1.040 71 A CA -0.780 51.279 52.037 0.036 0.000 0.697 71 A CB 0.858 19.878 19.000 0.034 0.000 1.265 71 A HN 0.679 nan 8.150 nan 0.000 0.407 72 I N 1.877 122.463 120.570 0.027 0.000 2.406 72 I HA 0.704 4.874 4.170 0.000 0.000 0.290 72 I C 0.605 176.740 176.117 0.030 0.000 0.999 72 I CA -0.192 61.125 61.300 0.027 0.000 1.124 72 I CB 2.111 40.127 38.000 0.026 0.000 1.289 72 I HN 0.908 nan 8.210 nan 0.000 0.441 73 G N 3.232 112.053 108.800 0.035 0.000 2.489 73 G HA2 0.336 4.296 3.960 0.000 0.000 0.305 73 G HA3 0.336 4.296 3.960 0.000 0.000 0.305 73 G C -1.164 173.768 174.900 0.053 0.000 1.311 73 G CA -0.502 44.622 45.100 0.039 0.000 0.813 73 G HN 0.337 nan 8.290 nan 0.000 0.480 74 T N -0.160 114.429 114.554 0.058 0.000 2.918 74 T HA 0.491 4.841 4.350 0.000 0.000 0.302 74 T C -0.220 174.526 174.700 0.076 0.000 1.045 74 T CA 0.198 62.346 62.100 0.080 0.000 1.114 74 T CB 1.199 70.111 68.868 0.073 0.000 0.965 74 T HN 0.585 nan 8.240 nan 0.000 0.540 75 V N 3.972 123.949 119.914 0.106 0.000 2.686 75 V HA 0.406 4.526 4.120 0.000 0.000 0.306 75 V C -0.372 175.800 176.094 0.129 0.000 1.065 75 V CA -0.901 61.448 62.300 0.082 0.000 0.894 75 V CB 1.871 33.717 31.823 0.040 0.000 1.004 75 V HN 0.679 nan 8.190 nan 0.000 0.424 76 L N 4.601 125.879 121.223 0.092 0.000 2.325 76 L HA 0.699 5.039 4.340 0.000 0.000 0.279 76 L C -0.665 176.251 176.870 0.078 0.000 1.054 76 L CA -0.777 54.127 54.840 0.107 0.000 0.804 76 L CB 1.739 43.843 42.059 0.074 0.000 1.200 76 L HN 0.331 nan 8.230 nan 0.000 0.436 77 V N 1.867 121.838 119.914 0.096 0.000 2.487 77 V HA 0.895 5.015 4.120 0.000 0.000 0.298 77 V C 0.323 176.416 176.094 -0.002 0.000 1.028 77 V CA -0.236 62.080 62.300 0.027 0.000 0.860 77 V CB 1.388 33.211 31.823 0.000 0.000 0.991 77 V HN 1.031 nan 8.190 nan 0.000 0.427 78 G N 4.959 113.750 108.800 -0.015 0.000 2.561 78 G HA2 0.521 4.481 3.960 0.000 0.000 0.310 78 G HA3 0.521 4.481 3.960 0.000 0.000 0.310 78 G C -3.136 171.753 174.900 -0.019 0.000 1.292 78 G CA -0.610 44.477 45.100 -0.021 0.000 0.811 78 G HN 0.387 nan 8.290 nan 0.000 0.482 79 P HA 0.203 nan 4.420 nan 0.000 0.230 79 P C 0.040 177.334 177.300 -0.010 0.000 1.791 79 P CA 0.329 63.422 63.100 -0.012 0.000 1.020 79 P CB 0.002 31.699 31.700 -0.006 0.000 1.977 80 T N 1.812 116.358 114.554 -0.013 0.000 2.909 80 T HA 0.354 4.705 4.350 0.000 0.000 0.286 80 T C -1.316 173.375 174.700 -0.015 0.000 1.002 80 T CA -2.191 59.900 62.100 -0.014 0.000 1.074 80 T CB 0.833 69.692 68.868 -0.015 0.000 0.984 80 T HN 0.049 nan 8.240 nan 0.000 0.495 81 P HA 0.168 nan 4.420 nan 0.000 0.237 81 P C 0.028 177.319 177.300 -0.015 0.000 1.178 81 P CA 0.249 63.340 63.100 -0.015 0.000 0.766 81 P CB 0.227 31.918 31.700 -0.015 0.000 0.876 82 V N -0.142 119.763 119.914 -0.016 0.000 3.048 82 V HA 0.345 4.465 4.120 0.000 0.000 0.303 82 V C -1.375 174.709 176.094 -0.016 0.000 1.214 82 V CA -1.043 61.247 62.300 -0.016 0.000 0.984 82 V CB 2.275 34.089 31.823 -0.015 0.000 1.054 82 V HN -0.213 nan 8.190 nan 0.000 0.430 83 N N 4.447 123.137 118.700 -0.017 0.000 2.497 83 N HA 0.437 5.177 4.740 0.000 0.000 0.268 83 N C -0.692 174.809 175.510 -0.014 0.000 1.171 83 N CA 0.340 53.380 53.050 -0.017 0.000 0.948 83 N CB 0.879 39.355 38.487 -0.018 0.000 1.069 83 N HN 0.603 nan 8.380 nan 0.000 0.460 84 I N 3.547 124.110 120.570 -0.013 0.000 2.411 84 I HA 0.247 4.417 4.170 0.000 0.000 0.284 84 I C -0.317 175.796 176.117 -0.008 0.000 1.012 84 I CA -0.703 60.590 61.300 -0.011 0.000 1.119 84 I CB 1.356 39.349 38.000 -0.012 0.000 1.261 84 I HN 0.164 nan 8.210 nan 0.000 0.448 85 I N 5.820 126.385 120.570 -0.008 0.000 2.337 85 I HA 0.308 4.478 4.170 0.000 0.000 0.291 85 I C 0.989 177.103 176.117 -0.005 0.000 1.046 85 I CA 0.173 61.470 61.300 -0.006 0.000 1.324 85 I CB 0.464 38.460 38.000 -0.007 0.000 1.409 85 I HN 0.581 nan 8.210 nan 0.000 0.494 86 G N 6.072 114.872 108.800 -0.001 0.000 2.532 86 G HA2 0.346 4.306 3.960 0.000 0.000 0.291 86 G HA3 0.346 4.306 3.960 0.000 0.000 0.291 86 G C 0.887 175.787 174.900 0.000 0.000 1.349 86 G CA -0.483 44.616 45.100 -0.001 0.000 1.038 86 G HN 0.559 nan 8.290 nan 0.000 0.518 87 R N 0.139 120.640 120.500 0.002 0.000 2.148 87 R HA -0.093 4.247 4.340 0.000 0.000 0.227 87 R C 2.387 178.691 176.300 0.006 0.000 1.103 87 R CA 1.205 57.306 56.100 0.002 0.000 0.983 87 R CB -0.141 30.161 30.300 0.004 0.000 0.874 87 R HN 0.699 nan 8.270 nan 0.000 0.451 88 N N 1.161 119.867 118.700 0.010 0.000 2.289 88 N HA -0.184 4.556 4.740 0.000 0.000 0.184 88 N C 1.533 177.051 175.510 0.014 0.000 1.016 88 N CA 1.323 54.381 53.050 0.015 0.000 0.872 88 N CB -0.162 38.337 38.487 0.021 0.000 0.973 88 N HN 0.283 nan 8.380 nan 0.000 0.433 89 L N -0.023 121.206 121.223 0.011 0.000 2.316 89 L HA 0.192 4.532 4.340 0.000 0.000 0.207 89 L C 2.520 179.390 176.870 0.000 0.000 1.070 89 L CA 0.021 54.866 54.840 0.009 0.000 0.820 89 L CB -0.246 41.819 42.059 0.010 0.000 0.992 89 L HN -0.029 nan 8.230 nan 0.000 0.466 90 L N 0.351 121.571 121.223 -0.005 0.000 2.081 90 L HA -0.224 4.116 4.340 0.000 0.000 0.212 90 L C 2.816 179.676 176.870 -0.015 0.000 1.080 90 L CA 2.026 56.857 54.840 -0.015 0.000 0.754 90 L CB -1.015 41.036 42.059 -0.014 0.000 0.893 90 L HN 0.486 nan 8.230 nan 0.000 0.433 91 T N -3.682 110.869 114.554 -0.006 0.000 2.788 91 T HA -0.215 4.135 4.350 0.000 0.000 0.268 91 T C 1.791 176.489 174.700 -0.002 0.000 1.044 91 T CA 0.788 62.886 62.100 -0.004 0.000 1.139 91 T CB -0.268 68.602 68.868 0.002 0.000 0.867 91 T HN 0.291 nan 8.240 nan 0.000 0.454 92 Q N 1.180 120.982 119.800 0.003 0.000 2.226 92 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 92 Q C 2.387 178.395 176.000 0.013 0.000 0.975 92 Q CA 1.247 57.057 55.803 0.012 0.000 0.866 92 Q CB -0.350 28.400 28.738 0.019 0.000 0.915 92 Q HN 0.873 nan 8.270 nan 0.000 0.440 93 I N -4.494 116.070 120.570 -0.010 0.000 3.956 93 I HA 0.370 4.540 4.170 0.000 0.000 0.333 93 I C 0.615 176.691 176.117 -0.069 0.000 1.302 93 I CA 0.446 61.722 61.300 -0.039 0.000 1.122 93 I CB 0.149 38.085 38.000 -0.107 0.000 1.013 93 I HN 0.087 nan 8.210 nan 0.000 0.405 94 G N 2.435 111.212 108.800 -0.038 0.000 2.324 94 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 94 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 94 G C -0.038 174.832 174.900 -0.050 0.000 1.079 94 G CA 0.132 45.214 45.100 -0.031 0.000 1.026 94 G HN 0.674 nan 8.290 nan 0.000 0.506 95 C N 1.878 121.147 119.300 -0.051 0.000 2.330 95 C HA 0.955 5.415 4.460 0.000 0.000 0.344 95 C C 0.920 175.894 174.990 -0.026 0.000 1.273 95 C CA 0.612 59.600 59.018 -0.050 0.000 1.879 95 C CB 0.430 28.135 27.740 -0.057 0.000 2.376 95 C HN 1.299 nan 8.230 nan 0.000 0.534 96 T N 4.386 118.929 114.554 -0.018 0.000 2.901 96 T HA 0.607 4.957 4.350 0.000 0.000 0.293 96 T C -0.968 173.740 174.700 0.014 0.000 1.084 96 T CA -0.862 61.235 62.100 -0.004 0.000 1.008 96 T CB 1.149 70.011 68.868 -0.010 0.000 1.170 96 T HN 0.482 nan 8.240 nan 0.000 0.509 97 L N 2.729 123.975 121.223 0.038 0.000 2.290 97 L HA 0.547 4.887 4.340 0.000 0.000 0.284 97 L C -0.490 176.443 176.870 0.105 0.000 1.078 97 L CA -0.171 54.725 54.840 0.095 0.000 0.815 97 L CB 0.319 42.464 42.059 0.143 0.000 1.162 97 L HN 0.731 nan 8.230 nan 0.000 0.435 98 N N 4.696 123.483 118.700 0.145 0.000 2.284 98 N HA 0.809 5.550 4.740 0.000 0.000 0.300 98 N C -0.820 174.837 175.510 0.244 0.000 1.047 98 N CA -0.321 52.777 53.050 0.081 0.000 0.821 98 N CB 2.020 40.527 38.487 0.033 0.000 1.337 98 N HN 0.399 nan 8.380 nan 0.000 0.482 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574