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 2q64_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADN TVLEEMSLPG AWKPKMIGGI 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 0.000 177.330 177.300 0.050 0.000 1.155 1 P CA 0.000 63.138 63.100 0.064 0.000 0.800 1 P CB 0.000 31.747 31.700 0.078 0.000 0.726 2 Q N 1.493 121.320 119.800 0.045 0.000 2.227 2 Q HA 0.741 5.063 4.340 -0.030 0.000 0.245 2 Q C -0.951 175.078 176.000 0.049 0.000 0.926 2 Q CA -0.651 55.178 55.803 0.043 0.000 0.895 2 Q CB 1.092 29.857 28.738 0.044 0.000 1.230 2 Q HN 0.470 nan 8.270 nan 0.000 0.450 3 I N 2.870 123.470 120.570 0.049 0.000 2.500 3 I HA 0.201 4.353 4.170 -0.030 0.000 0.286 3 I C 0.021 176.175 176.117 0.061 0.000 1.063 3 I CA -0.682 60.651 61.300 0.055 0.000 1.062 3 I CB 2.056 40.080 38.000 0.041 0.000 1.223 3 I HN 0.778 nan 8.210 nan 0.000 0.435 4 T N 3.365 117.978 114.554 0.099 0.000 2.726 4 T HA 0.421 4.753 4.350 -0.030 0.000 0.294 4 T C 0.429 175.160 174.700 0.052 0.000 1.013 4 T CA -0.355 61.815 62.100 0.117 0.000 0.996 4 T CB 1.113 70.168 68.868 0.313 0.000 1.016 4 T HN 0.490 nan 8.240 nan 0.000 0.529 5 L N -0.180 120.983 121.223 -0.100 0.000 3.066 5 L HA 0.340 4.662 4.340 -0.030 0.000 0.265 5 L C 0.913 177.654 176.870 -0.214 0.000 1.232 5 L CA -0.536 54.207 54.840 -0.161 0.000 1.031 5 L CB -0.093 41.841 42.059 -0.208 0.000 1.379 5 L HN 0.757 nan 8.230 nan 0.000 0.563 6 W N -0.055 121.247 121.300 0.003 0.000 2.436 6 W HA -0.014 4.628 4.660 -0.030 0.000 0.284 6 W C 1.375 177.894 176.519 -0.000 0.000 1.225 6 W CA 0.234 57.580 57.345 0.001 0.000 1.271 6 W CB 0.223 29.684 29.460 0.003 0.000 1.114 6 W HN 0.130 nan 8.180 nan 0.000 0.559 7 Q N 0.059 119.975 119.800 0.193 0.000 2.306 7 Q HA 0.344 4.666 4.340 -0.030 0.000 0.269 7 Q C -0.035 175.996 176.000 0.052 0.000 1.053 7 Q CA -1.047 54.819 55.803 0.106 0.000 0.879 7 Q CB 0.683 29.479 28.738 0.095 0.000 1.344 7 Q HN 0.017 nan 8.270 nan 0.000 0.464 8 R N 1.973 122.493 120.500 0.033 0.000 2.585 8 R HA 0.081 4.403 4.340 -0.030 0.000 0.275 8 R C -1.827 174.484 176.300 0.019 0.000 1.018 8 R CA -0.933 55.175 56.100 0.014 0.000 1.072 8 R CB -0.245 30.062 30.300 0.010 0.000 0.953 8 R HN 0.253 nan 8.270 nan 0.000 0.419 9 P HA 0.077 nan 4.420 nan 0.000 0.252 9 P C -0.766 176.542 177.300 0.014 0.000 1.727 9 P CA 0.180 63.288 63.100 0.014 0.000 1.134 9 P CB 0.153 31.856 31.700 0.005 0.000 1.876 10 L N 3.463 124.697 121.223 0.018 0.000 2.292 10 L HA 0.483 4.805 4.340 -0.030 0.000 0.284 10 L C 0.823 177.704 176.870 0.019 0.000 1.065 10 L CA -0.898 53.951 54.840 0.015 0.000 0.806 10 L CB 1.652 43.719 42.059 0.014 0.000 1.175 10 L HN 0.133 nan 8.230 nan 0.000 0.431 11 V N -0.669 119.255 119.914 0.018 0.000 3.001 11 V HA 0.599 4.701 4.120 -0.030 0.000 0.314 11 V C 0.023 176.128 176.094 0.018 0.000 1.099 11 V CA -0.617 61.697 62.300 0.024 0.000 0.989 11 V CB 1.815 33.658 31.823 0.032 0.000 1.040 11 V HN 0.647 nan 8.190 nan 0.000 0.434 12 T N 5.012 119.577 114.554 0.019 0.000 2.869 12 T HA 0.624 4.956 4.350 -0.030 0.000 0.295 12 T C 0.033 174.742 174.700 0.015 0.000 0.987 12 T CA 0.154 62.262 62.100 0.013 0.000 1.109 12 T CB 0.377 69.251 68.868 0.010 0.000 0.932 12 T HN 0.944 nan 8.240 nan 0.000 0.518 13 I N -0.272 120.303 120.570 0.008 0.000 2.689 13 I HA 0.719 4.871 4.170 -0.030 0.000 0.299 13 I C -0.700 175.417 176.117 -0.001 0.000 1.059 13 I CA -1.226 60.078 61.300 0.007 0.000 1.055 13 I CB 2.266 40.268 38.000 0.004 0.000 1.243 13 I HN 0.373 nan 8.210 nan 0.000 0.425 14 K N 6.152 126.552 120.400 -0.001 0.000 2.394 14 K HA 0.654 4.956 4.320 -0.030 0.000 0.260 14 K C -1.790 174.802 176.600 -0.013 0.000 0.967 14 K CA -0.633 55.649 56.287 -0.008 0.000 0.855 14 K CB 1.901 34.398 32.500 -0.006 0.000 1.101 14 K HN 0.826 nan 8.250 nan 0.000 0.433 15 I N 2.356 122.912 120.570 -0.024 0.000 2.619 15 I HA 0.362 4.514 4.170 -0.030 0.000 0.292 15 I C 0.407 176.494 176.117 -0.050 0.000 1.100 15 I CA -0.112 61.166 61.300 -0.037 0.000 1.043 15 I CB 1.817 39.788 38.000 -0.048 0.000 1.239 15 I HN 0.864 nan 8.210 nan 0.000 0.420 16 G N 4.847 113.614 108.800 -0.055 0.000 2.422 16 G HA2 -0.127 3.815 3.960 -0.030 0.000 0.301 16 G HA3 -0.127 3.815 3.960 -0.030 0.000 0.301 16 G C 1.040 175.917 174.900 -0.039 0.000 0.981 16 G CA 0.751 45.818 45.100 -0.056 0.000 0.994 16 G HN 2.039 nan 8.290 nan 0.000 0.514 17 G N -2.015 106.769 108.800 -0.027 0.000 2.234 17 G HA2 -0.283 3.659 3.960 -0.030 0.000 0.260 17 G HA3 -0.283 3.659 3.960 -0.030 0.000 0.260 17 G C 0.351 175.239 174.900 -0.020 0.000 0.987 17 G CA 1.130 46.218 45.100 -0.020 0.000 0.625 17 G HN 1.143 nan 8.290 nan 0.000 0.532 18 Q N -0.239 119.545 119.800 -0.027 0.000 2.245 18 Q HA 0.711 5.033 4.340 -0.030 0.000 0.256 18 Q C 0.108 176.095 176.000 -0.022 0.000 0.942 18 Q CA -0.673 55.115 55.803 -0.025 0.000 0.896 18 Q CB 1.714 30.432 28.738 -0.033 0.000 1.272 18 Q HN 0.369 nan 8.270 nan 0.000 0.442 19 L N 2.569 123.782 121.223 -0.017 0.000 2.276 19 L HA 0.480 4.802 4.340 -0.030 0.000 0.286 19 L C -0.075 176.787 176.870 -0.014 0.000 1.061 19 L CA -0.336 54.496 54.840 -0.013 0.000 0.807 19 L CB 0.437 42.490 42.059 -0.009 0.000 1.177 19 L HN 0.413 nan 8.230 nan 0.000 0.429 20 K N 2.467 122.859 120.400 -0.013 0.000 2.444 20 K HA 0.525 4.827 4.320 -0.030 0.000 0.252 20 K C -1.165 175.432 176.600 -0.006 0.000 0.993 20 K CA -0.945 55.335 56.287 -0.012 0.000 0.847 20 K CB 2.815 35.304 32.500 -0.018 0.000 1.340 20 K HN 0.428 nan 8.250 nan 0.000 0.446 21 E N 0.376 120.573 120.200 -0.005 0.000 2.204 21 E HA 0.579 4.911 4.350 -0.030 0.000 0.276 21 E C -1.517 175.082 176.600 -0.002 0.000 0.974 21 E CA -0.569 55.831 56.400 -0.001 0.000 0.815 21 E CB 1.659 31.359 29.700 0.001 0.000 1.119 21 E HN 0.633 nan 8.360 nan 0.000 0.393 22 A N 3.163 125.985 122.820 0.002 0.000 2.587 22 A HA 0.526 4.827 4.320 -0.030 0.000 0.293 22 A C -1.859 175.727 177.584 0.004 0.000 1.087 22 A CA -0.747 51.290 52.037 0.001 0.000 0.692 22 A CB 1.205 20.205 19.000 0.000 0.000 1.291 22 A HN 0.521 nan 8.150 nan 0.000 0.407 23 L N 1.582 122.806 121.223 0.001 0.000 2.265 23 L HA 0.506 4.828 4.340 -0.030 0.000 0.288 23 L C -0.607 176.263 176.870 -0.000 0.000 1.058 23 L CA -0.225 54.615 54.840 0.000 0.000 0.809 23 L CB 0.521 42.578 42.059 -0.003 0.000 1.179 23 L HN 0.577 nan 8.230 nan 0.000 0.429 24 L N 5.126 126.349 121.223 0.000 0.000 2.456 24 L HA 0.244 4.566 4.340 -0.030 0.000 0.277 24 L C -0.352 176.514 176.870 -0.008 0.000 1.124 24 L CA 0.071 54.909 54.840 -0.003 0.000 0.880 24 L CB 0.214 42.271 42.059 -0.002 0.000 1.192 24 L HN 0.589 nan 8.230 nan 0.000 0.463 25 D N 1.934 122.329 120.400 -0.008 0.000 2.375 25 D HA 0.100 4.722 4.640 -0.030 0.000 0.259 25 D C 1.111 177.405 176.300 -0.011 0.000 1.235 25 D CA -0.394 53.600 54.000 -0.011 0.000 0.924 25 D CB 1.323 42.119 40.800 -0.008 0.000 1.143 25 D HN 0.565 nan 8.370 nan 0.000 0.529 26 T N -0.481 114.064 114.554 -0.015 0.000 3.007 26 T HA 0.025 4.357 4.350 -0.030 0.000 0.270 26 T C 1.763 176.455 174.700 -0.014 0.000 1.107 26 T CA 0.728 62.821 62.100 -0.013 0.000 1.118 26 T CB 0.071 68.929 68.868 -0.016 0.000 0.889 26 T HN 0.290 nan 8.240 nan 0.000 0.506 27 G N 0.772 109.562 108.800 -0.017 0.000 2.813 27 G HA2 0.462 4.404 3.960 -0.030 0.000 0.209 27 G HA3 0.462 4.404 3.960 -0.030 0.000 0.209 27 G C 0.474 175.369 174.900 -0.007 0.000 1.150 27 G CA 0.061 45.152 45.100 -0.015 0.000 0.785 27 G HN 0.819 nan 8.290 nan 0.000 0.535 28 A N 0.422 123.240 122.820 -0.004 0.000 2.276 28 A HA 0.538 4.840 4.320 -0.030 0.000 0.316 28 A C 0.598 178.185 177.584 0.005 0.000 1.229 28 A CA -0.505 51.533 52.037 0.002 0.000 0.851 28 A CB 0.888 19.890 19.000 0.003 0.000 1.165 28 A HN 0.044 nan 8.150 nan 0.000 0.513 29 D N 1.040 121.445 120.400 0.008 0.000 2.224 29 D HA -0.034 4.588 4.640 -0.030 0.000 0.205 29 D C 0.145 176.453 176.300 0.013 0.000 0.965 29 D CA 1.298 55.304 54.000 0.010 0.000 0.852 29 D CB 0.219 41.026 40.800 0.012 0.000 0.947 29 D HN 0.593 nan 8.370 nan 0.000 0.494 30 N N -0.250 118.459 118.700 0.016 0.000 2.328 30 N HA 0.240 4.962 4.740 -0.030 0.000 0.299 30 N C -0.695 174.827 175.510 0.020 0.000 1.179 30 N CA -0.278 52.785 53.050 0.022 0.000 0.793 30 N CB 1.820 40.324 38.487 0.029 0.000 1.366 30 N HN -0.259 nan 8.380 nan 0.000 0.493 31 T N 0.858 115.426 114.554 0.024 0.000 2.744 31 T HA 0.409 4.740 4.350 -0.030 0.000 0.291 31 T C -0.085 174.629 174.700 0.024 0.000 0.957 31 T CA -0.393 61.719 62.100 0.020 0.000 1.002 31 T CB 0.576 69.455 68.868 0.019 0.000 0.919 31 T HN 0.137 nan 8.240 nan 0.000 0.468 32 V N 5.154 125.078 119.914 0.016 0.000 2.483 32 V HA 0.503 4.605 4.120 -0.030 0.000 0.297 32 V C -0.825 175.271 176.094 0.002 0.000 1.027 32 V CA -0.977 61.332 62.300 0.015 0.000 0.855 32 V CB 1.534 33.366 31.823 0.016 0.000 0.995 32 V HN 0.562 nan 8.190 nan 0.000 0.424 33 L N 3.401 124.622 121.223 -0.004 0.000 2.334 33 L HA 0.553 4.875 4.340 -0.030 0.000 0.276 33 L C 0.525 177.380 176.870 -0.025 0.000 1.014 33 L CA -0.393 54.435 54.840 -0.020 0.000 0.815 33 L CB 1.631 43.668 42.059 -0.036 0.000 1.268 33 L HN 0.660 nan 8.230 nan 0.000 0.428 34 E N 1.583 121.766 120.200 -0.027 0.000 2.442 34 E HA 0.015 4.347 4.350 -0.030 0.000 0.260 34 E C -0.343 176.232 176.600 -0.043 0.000 1.148 34 E CA -0.461 55.921 56.400 -0.031 0.000 0.976 34 E CB 0.373 30.057 29.700 -0.027 0.000 0.967 34 E HN 0.329 nan 8.360 nan 0.000 0.454 35 E N 1.649 121.822 120.200 -0.043 0.000 3.025 35 E HA -0.115 4.216 4.350 -0.030 0.000 0.248 35 E C -0.022 176.543 176.600 -0.060 0.000 0.938 35 E CA 1.100 57.468 56.400 -0.054 0.000 0.958 35 E CB -0.250 29.422 29.700 -0.046 0.000 0.898 35 E HN 0.385 nan 8.360 nan 0.000 0.537 36 M N -0.558 118.995 119.600 -0.079 0.000 2.682 36 M HA 0.335 4.797 4.480 -0.030 0.000 0.272 36 M C -0.635 175.601 176.300 -0.108 0.000 1.232 36 M CA -0.886 54.363 55.300 -0.086 0.000 0.849 36 M CB 2.077 34.621 32.600 -0.094 0.000 1.695 36 M HN 0.038 nan 8.290 nan 0.000 0.481 37 S N 1.815 117.460 115.700 -0.092 0.000 2.400 37 S HA 0.592 5.044 4.470 -0.030 0.000 0.295 37 S C -0.908 173.612 174.600 -0.133 0.000 1.113 37 S CA -0.609 57.540 58.200 -0.085 0.000 1.064 37 S CB -0.337 62.837 63.200 -0.045 0.000 0.990 37 S HN 0.578 nan 8.310 nan 0.000 0.502 38 L N 7.117 128.210 121.223 -0.216 0.000 2.329 38 L HA 0.561 4.883 4.340 -0.030 0.000 0.279 38 L C -1.800 175.010 176.870 -0.101 0.000 1.014 38 L CA -2.105 52.540 54.840 -0.324 0.000 0.814 38 L CB 1.878 43.386 42.059 -0.919 0.000 1.257 38 L HN 0.512 nan 8.230 nan 0.000 0.424 39 P HA 0.456 nan 4.420 nan 0.000 0.278 39 P C -0.119 177.314 177.300 0.222 0.000 1.238 39 P CA 0.149 63.306 63.100 0.096 0.000 0.794 39 P CB 1.483 33.215 31.700 0.053 0.000 0.955 40 G N 0.447 109.400 108.800 0.255 0.000 2.525 40 G HA2 0.296 4.238 3.960 -0.030 0.000 0.685 40 G HA3 0.296 4.238 3.960 -0.030 0.000 0.685 40 G C -0.735 174.346 174.900 0.301 0.000 1.290 40 G CA -0.416 44.837 45.100 0.254 0.000 0.915 40 G HN 0.633 nan 8.290 nan 0.000 0.548 41 A N 0.184 123.094 122.820 0.150 0.000 2.407 41 A HA 0.706 5.007 4.320 -0.030 0.000 0.248 41 A C 0.389 177.948 177.584 -0.042 0.000 1.082 41 A CA 0.885 52.929 52.037 0.012 0.000 0.785 41 A CB 0.129 19.088 19.000 -0.069 0.000 1.020 41 A HN 1.937 nan 8.150 nan 0.000 0.489 42 W N 0.584 121.698 121.300 -0.309 0.000 2.975 42 W HA 0.697 5.351 4.660 -0.009 0.000 0.342 42 W C -1.164 175.200 176.519 -0.258 0.000 1.168 42 W CA -1.013 56.034 57.345 -0.498 0.000 1.141 42 W CB 0.978 29.905 29.460 -0.888 0.000 1.445 42 W HN 0.525 nan 8.180 nan 0.000 0.560 43 K N 1.273 121.685 120.400 0.020 0.000 2.259 43 K HA 0.453 4.754 4.320 -0.030 0.000 0.249 43 K C -2.546 174.167 176.600 0.188 0.000 0.942 43 K CA -1.741 54.535 56.287 -0.017 0.000 0.816 43 K CB 2.195 34.677 32.500 -0.030 0.000 1.155 43 K HN -0.053 nan 8.250 nan 0.000 0.428 44 P HA 0.087 nan 4.420 nan 0.000 0.269 44 P C -0.735 176.631 177.300 0.110 0.000 1.209 44 P CA 0.033 63.250 63.100 0.195 0.000 0.776 44 P CB 0.596 32.366 31.700 0.117 0.000 0.876 45 K N 2.138 122.603 120.400 0.108 0.000 2.562 45 K HA 0.487 4.788 4.320 -0.030 0.000 0.267 45 K C -1.405 175.237 176.600 0.070 0.000 0.938 45 K CA -0.581 55.747 56.287 0.069 0.000 0.840 45 K CB 1.918 34.460 32.500 0.069 0.000 1.390 45 K HN 0.460 nan 8.250 nan 0.000 0.428 46 M N 3.962 123.590 119.600 0.046 0.000 2.326 46 M HA 0.484 4.946 4.480 -0.030 0.000 0.306 46 M C -0.527 175.810 176.300 0.061 0.000 1.054 46 M CA -0.978 54.360 55.300 0.063 0.000 0.922 46 M CB 1.640 34.236 32.600 -0.007 0.000 1.632 46 M HN 0.499 nan 8.290 nan 0.000 0.436 47 I N -0.116 120.514 120.570 0.100 0.000 2.646 47 I HA 0.933 5.084 4.170 -0.030 0.000 0.299 47 I C -0.041 176.146 176.117 0.117 0.000 1.036 47 I CA -0.733 60.617 61.300 0.084 0.000 1.074 47 I CB 2.039 40.077 38.000 0.063 0.000 1.258 47 I HN 0.631 nan 8.210 nan 0.000 0.430 48 G N 2.599 111.454 108.800 0.090 0.000 2.343 48 G HA2 0.638 4.580 3.960 -0.030 0.000 0.319 48 G HA3 0.638 4.580 3.960 -0.030 0.000 0.319 48 G C -0.190 174.748 174.900 0.063 0.000 1.126 48 G CA -0.325 44.835 45.100 0.101 0.000 0.889 48 G HN 1.029 nan 8.290 nan 0.000 0.457 49 G N 0.808 109.642 108.800 0.057 0.000 3.019 49 G HA2 0.380 4.321 3.960 -0.030 0.000 0.152 49 G HA3 0.380 4.321 3.960 -0.030 0.000 0.152 49 G C 0.927 175.841 174.900 0.023 0.000 1.320 49 G CA -0.267 44.850 45.100 0.029 0.000 1.013 49 G HN 0.552 nan 8.290 nan 0.000 0.593 50 I N -0.639 119.936 120.570 0.009 0.000 2.333 50 I HA 0.267 4.419 4.170 -0.030 0.000 0.246 50 I C 1.753 177.874 176.117 0.006 0.000 1.106 50 I CA 2.503 63.806 61.300 0.005 0.000 1.411 50 I CB 0.230 38.228 38.000 -0.004 0.000 1.082 50 I HN 0.869 nan 8.210 nan 0.000 0.420 51 G N -1.023 107.778 108.800 0.002 0.000 1.801 51 G HA2 0.281 4.223 3.960 -0.030 0.000 0.203 51 G HA3 0.281 4.223 3.960 -0.030 0.000 0.203 51 G C 0.602 175.493 174.900 -0.016 0.000 2.274 51 G CA -0.312 44.783 45.100 -0.008 0.000 1.481 51 G HN 1.220 nan 8.290 nan 0.000 0.471 52 G N -0.902 107.904 108.800 0.010 0.000 2.278 52 G HA2 0.602 4.544 3.960 -0.030 0.000 0.265 52 G HA3 0.602 4.544 3.960 -0.030 0.000 0.265 52 G C -0.829 174.118 174.900 0.078 0.000 1.329 52 G CA 0.158 45.264 45.100 0.011 0.000 1.017 52 G HN 1.998 nan 8.290 nan 0.000 0.472 53 F N -0.064 119.887 119.950 0.002 0.000 2.563 53 F HA 0.885 5.395 4.527 -0.029 0.000 0.316 53 F C -0.054 175.748 175.800 0.004 0.000 1.076 53 F CA -1.529 56.474 58.000 0.004 0.000 0.921 53 F CB 1.576 40.580 39.000 0.006 0.000 1.209 53 F HN 0.769 nan 8.300 nan 0.000 0.462 54 I N -0.128 120.543 120.570 0.168 0.000 2.603 54 I HA 0.606 4.758 4.170 -0.030 0.000 0.300 54 I C -1.134 175.104 176.117 0.201 0.000 1.017 54 I CA -1.192 60.166 61.300 0.096 0.000 1.098 54 I CB 2.273 40.284 38.000 0.019 0.000 1.279 54 I HN 0.622 nan 8.210 nan 0.000 0.437 55 K N 4.906 125.404 120.400 0.163 0.000 2.297 55 K HA 0.515 4.817 4.320 -0.030 0.000 0.286 55 K C -0.465 176.178 176.600 0.072 0.000 1.053 55 K CA -0.551 55.819 56.287 0.138 0.000 0.940 55 K CB 1.592 34.172 32.500 0.133 0.000 1.019 55 K HN 0.594 nan 8.250 nan 0.000 0.475 56 V N 0.168 120.123 119.914 0.068 0.000 3.046 56 V HA 0.556 4.658 4.120 -0.030 0.000 0.316 56 V C -0.552 175.557 176.094 0.024 0.000 1.104 56 V CA -1.342 60.978 62.300 0.035 0.000 1.006 56 V CB 1.836 33.689 31.823 0.051 0.000 1.058 56 V HN 0.655 nan 8.190 nan 0.000 0.440 57 R N 1.829 122.305 120.500 -0.040 0.000 2.229 57 R HA 0.447 4.769 4.340 -0.030 0.000 0.328 57 R C -0.509 175.828 176.300 0.061 0.000 1.009 57 R CA -0.380 55.670 56.100 -0.084 0.000 0.864 57 R CB 1.530 31.501 30.300 -0.549 0.000 1.085 57 R HN 0.888 nan 8.270 nan 0.000 0.453 58 Q N 3.107 122.959 119.800 0.087 0.000 2.279 58 Q HA 0.177 4.499 4.340 -0.030 0.000 0.256 58 Q C -1.453 174.537 176.000 -0.017 0.000 0.937 58 Q CA -0.258 55.595 55.803 0.085 0.000 0.933 58 Q CB 0.683 29.468 28.738 0.079 0.000 1.189 58 Q HN 0.522 nan 8.270 nan 0.000 0.417 59 Y N 2.801 123.164 120.300 0.106 0.000 2.331 59 Y HA 0.304 4.840 4.550 -0.023 0.000 0.334 59 Y C -0.514 175.426 175.900 0.066 0.000 0.960 59 Y CA -0.942 57.218 58.100 0.100 0.000 1.130 59 Y CB 1.588 40.091 38.460 0.072 0.000 1.164 59 Y HN 0.621 nan 8.280 nan 0.000 0.458 60 D N 2.724 123.232 120.400 0.179 0.000 2.277 60 D HA 0.187 4.809 4.640 -0.030 0.000 0.250 60 D C -0.200 176.166 176.300 0.110 0.000 1.032 60 D CA -0.394 53.675 54.000 0.115 0.000 0.947 60 D CB 1.355 42.197 40.800 0.071 0.000 1.159 60 D HN 0.602 nan 8.370 nan 0.000 0.460 61 Q N -0.391 119.455 119.800 0.077 0.000 2.457 61 Q HA -0.171 4.151 4.340 -0.030 0.000 0.283 61 Q C -0.337 175.701 176.000 0.064 0.000 1.234 61 Q CA 0.413 56.253 55.803 0.062 0.000 0.877 61 Q CB -0.940 27.829 28.738 0.052 0.000 1.250 61 Q HN 0.390 nan 8.270 nan 0.000 0.481 62 I N 1.140 121.751 120.570 0.068 0.000 2.416 62 I HA 0.125 4.277 4.170 -0.030 0.000 0.288 62 I C 0.531 176.664 176.117 0.028 0.000 1.051 62 I CA -0.584 60.744 61.300 0.047 0.000 1.375 62 I CB 0.529 38.551 38.000 0.037 0.000 1.407 62 I HN 0.203 nan 8.210 nan 0.000 0.516 63 L N 8.613 129.847 121.223 0.019 0.000 2.367 63 L HA 0.452 4.773 4.340 -0.030 0.000 0.275 63 L C -0.414 176.460 176.870 0.006 0.000 1.129 63 L CA 0.403 55.252 54.840 0.014 0.000 0.839 63 L CB 0.532 42.599 42.059 0.014 0.000 1.133 63 L HN 0.545 nan 8.230 nan 0.000 0.453 64 I N 4.349 124.926 120.570 0.012 0.000 2.571 64 I HA 0.341 4.493 4.170 -0.030 0.000 0.289 64 I C -1.049 175.080 176.117 0.020 0.000 1.115 64 I CA -0.486 60.819 61.300 0.008 0.000 1.045 64 I CB 1.606 39.609 38.000 0.005 0.000 1.238 64 I HN 0.709 nan 8.210 nan 0.000 0.424 65 E N 8.215 128.426 120.200 0.018 0.000 2.081 65 E HA 0.405 4.737 4.350 -0.030 0.000 0.281 65 E C -1.269 175.354 176.600 0.039 0.000 0.986 65 E CA -0.597 55.821 56.400 0.030 0.000 0.796 65 E CB 0.947 30.656 29.700 0.015 0.000 1.085 65 E HN 0.537 nan 8.360 nan 0.000 0.398 66 I N 4.467 125.080 120.570 0.071 0.000 2.328 66 I HA 0.117 4.269 4.170 -0.030 0.000 0.287 66 I C 0.450 176.652 176.117 0.141 0.000 1.012 66 I CA -0.620 60.728 61.300 0.080 0.000 1.195 66 I CB 1.264 39.301 38.000 0.061 0.000 1.350 66 I HN 0.726 nan 8.210 nan 0.000 0.464 67 C N 5.788 125.146 119.300 0.097 0.000 4.185 67 C HA -0.202 4.240 4.460 -0.030 0.000 0.297 67 C C 1.546 176.558 174.990 0.036 0.000 1.463 67 C CA 0.794 59.871 59.018 0.097 0.000 2.032 67 C CB -2.302 25.526 27.740 0.146 0.000 1.282 67 C HN 1.340 nan 8.230 nan 0.000 0.770 68 G N -0.359 108.436 108.800 -0.007 0.000 2.141 68 G HA2 -0.198 3.744 3.960 -0.030 0.000 0.242 68 G HA3 -0.198 3.744 3.960 -0.030 0.000 0.242 68 G C -0.179 174.606 174.900 -0.192 0.000 0.982 68 G CA 0.504 45.542 45.100 -0.103 0.000 0.662 68 G HN 0.996 nan 8.290 nan 0.000 0.527 69 H N 0.454 119.526 119.070 0.004 0.000 2.481 69 H HA 0.377 4.915 4.556 -0.031 0.000 0.333 69 H C 0.199 175.529 175.328 0.004 0.000 1.066 69 H CA -0.480 55.571 56.048 0.004 0.000 1.209 69 H CB 1.295 31.060 29.762 0.006 0.000 1.445 69 H HN 0.177 nan 8.280 nan 0.000 0.488 70 K N 1.705 122.168 120.400 0.105 0.000 2.249 70 K HA 0.581 4.883 4.320 -0.030 0.000 0.280 70 K C -0.521 176.117 176.600 0.063 0.000 1.033 70 K CA -0.408 55.918 56.287 0.065 0.000 0.946 70 K CB 1.135 33.658 32.500 0.038 0.000 1.005 70 K HN 0.665 nan 8.250 nan 0.000 0.469 71 A N 3.586 126.433 122.820 0.045 0.000 2.520 71 A HA 0.574 4.876 4.320 -0.030 0.000 0.298 71 A C -1.129 176.471 177.584 0.027 0.000 1.051 71 A CA -0.761 51.296 52.037 0.033 0.000 0.690 71 A CB 0.918 19.935 19.000 0.028 0.000 1.281 71 A HN 0.656 nan 8.150 nan 0.000 0.402 72 I N 1.591 122.176 120.570 0.025 0.000 2.433 72 I HA 0.723 4.875 4.170 -0.030 0.000 0.292 72 I C 0.655 176.788 176.117 0.028 0.000 1.001 72 I CA -0.208 61.108 61.300 0.027 0.000 1.119 72 I CB 2.182 40.198 38.000 0.027 0.000 1.289 72 I HN 0.940 nan 8.210 nan 0.000 0.438 73 G N 3.014 111.834 108.800 0.034 0.000 2.488 73 G HA2 0.282 4.224 3.960 -0.030 0.000 0.301 73 G HA3 0.282 4.224 3.960 -0.030 0.000 0.301 73 G C -1.289 173.643 174.900 0.053 0.000 1.339 73 G CA -0.507 44.616 45.100 0.038 0.000 0.803 73 G HN 0.328 nan 8.290 nan 0.000 0.482 74 T N 0.586 115.173 114.554 0.056 0.000 2.799 74 T HA 0.456 4.788 4.350 -0.030 0.000 0.296 74 T C 0.029 174.775 174.700 0.076 0.000 0.947 74 T CA 0.152 62.298 62.100 0.077 0.000 1.141 74 T CB 0.910 69.818 68.868 0.066 0.000 0.891 74 T HN 0.467 nan 8.240 nan 0.000 0.533 75 V N 5.352 125.330 119.914 0.106 0.000 2.513 75 V HA 0.433 4.534 4.120 -0.030 0.000 0.299 75 V C -0.488 175.691 176.094 0.141 0.000 1.035 75 V CA -0.950 61.402 62.300 0.087 0.000 0.889 75 V CB 1.738 33.585 31.823 0.041 0.000 0.988 75 V HN 0.564 nan 8.190 nan 0.000 0.440 76 L N 5.418 126.701 121.223 0.099 0.000 2.309 76 L HA 0.669 4.991 4.340 -0.030 0.000 0.282 76 L C -0.136 176.781 176.870 0.078 0.000 1.036 76 L CA -0.147 54.759 54.840 0.111 0.000 0.806 76 L CB 1.770 43.874 42.059 0.074 0.000 1.220 76 L HN 0.581 nan 8.230 nan 0.000 0.429 77 V N 0.868 120.835 119.914 0.089 0.000 2.540 77 V HA 1.103 5.205 4.120 -0.030 0.000 0.302 77 V C -0.181 175.908 176.094 -0.010 0.000 1.035 77 V CA 0.247 62.558 62.300 0.018 0.000 0.873 77 V CB 1.161 32.971 31.823 -0.022 0.000 0.992 77 V HN 0.898 nan 8.190 nan 0.000 0.428 78 G N 4.279 113.067 108.800 -0.020 0.000 2.340 78 G HA2 0.521 4.463 3.960 -0.030 0.000 0.299 78 G HA3 0.521 4.463 3.960 -0.030 0.000 0.299 78 G C -3.251 171.636 174.900 -0.023 0.000 1.291 78 G CA -0.204 44.881 45.100 -0.025 0.000 0.841 78 G HN 0.610 nan 8.290 nan 0.000 0.500 79 P HA 0.204 nan 4.420 nan 0.000 0.226 79 P C 0.046 177.332 177.300 -0.022 0.000 1.783 79 P CA 0.329 63.414 63.100 -0.025 0.000 0.980 79 P CB -0.025 31.658 31.700 -0.029 0.000 1.967 80 T N 2.140 116.684 114.554 -0.017 0.000 2.845 80 T HA 0.329 4.661 4.350 -0.030 0.000 0.288 80 T C -1.249 173.441 174.700 -0.017 0.000 0.980 80 T CA -2.154 59.937 62.100 -0.015 0.000 1.071 80 T CB 0.815 69.678 68.868 -0.008 0.000 0.941 80 T HN 0.049 nan 8.240 nan 0.000 0.487 81 P HA 0.116 nan 4.420 nan 0.000 0.229 81 P C -0.255 177.037 177.300 -0.013 0.000 1.160 81 P CA 0.352 63.443 63.100 -0.016 0.000 0.777 81 P CB 0.225 31.915 31.700 -0.016 0.000 0.814 82 V N 0.487 120.394 119.914 -0.012 0.000 2.808 82 V HA 0.220 4.322 4.120 -0.030 0.000 0.308 82 V C -0.362 175.726 176.094 -0.009 0.000 1.099 82 V CA -1.058 61.236 62.300 -0.009 0.000 0.920 82 V CB 2.047 33.865 31.823 -0.008 0.000 1.014 82 V HN -0.100 nan 8.190 nan 0.000 0.425 83 N N 3.716 122.410 118.700 -0.009 0.000 2.452 83 N HA 0.385 5.107 4.740 -0.030 0.000 0.266 83 N C -0.750 174.757 175.510 -0.005 0.000 1.209 83 N CA 0.257 53.302 53.050 -0.009 0.000 0.929 83 N CB 1.144 39.624 38.487 -0.011 0.000 1.063 83 N HN 0.544 nan 8.380 nan 0.000 0.472 84 I N 3.326 123.894 120.570 -0.003 0.000 2.389 84 I HA 0.260 4.411 4.170 -0.030 0.000 0.288 84 I C -0.126 175.992 176.117 0.002 0.000 0.999 84 I CA -0.632 60.668 61.300 -0.001 0.000 1.129 84 I CB 1.578 39.579 38.000 0.001 0.000 1.288 84 I HN 0.195 nan 8.210 nan 0.000 0.444 85 I N 5.949 126.520 120.570 0.001 0.000 2.291 85 I HA 0.342 4.494 4.170 -0.030 0.000 0.290 85 I C 0.909 177.027 176.117 0.001 0.000 1.050 85 I CA 0.052 61.353 61.300 0.002 0.000 1.245 85 I CB 0.263 38.264 38.000 0.002 0.000 1.405 85 I HN 0.617 nan 8.210 nan 0.000 0.478 86 G N 5.763 114.565 108.800 0.004 0.000 2.537 86 G HA2 0.348 4.290 3.960 -0.030 0.000 0.297 86 G HA3 0.348 4.290 3.960 -0.030 0.000 0.297 86 G C 0.890 175.791 174.900 0.002 0.000 1.310 86 G CA -0.503 44.599 45.100 0.004 0.000 1.027 86 G HN 0.557 nan 8.290 nan 0.000 0.505 87 R N 0.135 120.636 120.500 0.002 0.000 2.148 87 R HA -0.113 4.209 4.340 -0.030 0.000 0.227 87 R C 2.432 178.733 176.300 0.002 0.000 1.103 87 R CA 1.239 57.339 56.100 0.001 0.000 0.983 87 R CB -0.188 30.113 30.300 0.002 0.000 0.874 87 R HN 0.710 nan 8.270 nan 0.000 0.451 88 N N 1.047 119.751 118.700 0.007 0.000 2.192 88 N HA -0.203 4.519 4.740 -0.030 0.000 0.188 88 N C 1.368 176.883 175.510 0.008 0.000 1.013 88 N CA 1.518 54.574 53.050 0.010 0.000 0.863 88 N CB -0.117 38.380 38.487 0.017 0.000 0.990 88 N HN 0.165 nan 8.380 nan 0.000 0.430 89 L N 0.355 121.581 121.223 0.005 0.000 2.357 89 L HA 0.286 4.607 4.340 -0.030 0.000 0.211 89 L C 2.550 179.413 176.870 -0.011 0.000 1.075 89 L CA 0.310 55.152 54.840 0.002 0.000 0.830 89 L CB -0.585 41.478 42.059 0.006 0.000 0.996 89 L HN 0.043 nan 8.230 nan 0.000 0.467 90 L N -0.414 120.801 121.223 -0.014 0.000 2.042 90 L HA -0.251 4.070 4.340 -0.030 0.000 0.210 90 L C 2.524 179.374 176.870 -0.034 0.000 1.076 90 L CA 2.002 56.826 54.840 -0.027 0.000 0.749 90 L CB -1.187 40.861 42.059 -0.019 0.000 0.893 90 L HN 0.458 nan 8.230 nan 0.000 0.432 91 T N -3.791 110.751 114.554 -0.020 0.000 2.881 91 T HA -0.192 4.140 4.350 -0.030 0.000 0.270 91 T C 1.783 176.469 174.700 -0.023 0.000 1.068 91 T CA 0.815 62.904 62.100 -0.019 0.000 1.131 91 T CB -0.165 68.699 68.868 -0.008 0.000 0.871 91 T HN 0.226 nan 8.240 nan 0.000 0.479 92 Q N 1.229 121.016 119.800 -0.021 0.000 2.311 92 Q HA 0.234 4.555 4.340 -0.030 0.000 0.203 92 Q C 2.143 178.121 176.000 -0.036 0.000 0.954 92 Q CA 0.737 56.531 55.803 -0.016 0.000 0.885 92 Q CB -0.337 28.400 28.738 -0.001 0.000 0.963 92 Q HN 0.930 nan 8.270 nan 0.000 0.471 93 I N -4.216 116.304 120.570 -0.082 0.000 3.914 93 I HA 0.457 4.609 4.170 -0.030 0.000 0.333 93 I C 0.712 176.693 176.117 -0.226 0.000 1.449 93 I CA 0.182 61.362 61.300 -0.199 0.000 1.135 93 I CB -0.083 37.746 38.000 -0.285 0.000 1.073 93 I HN 0.062 nan 8.210 nan 0.000 0.401 94 G N 1.595 110.328 108.800 -0.112 0.000 2.249 94 G HA2 -0.330 3.612 3.960 -0.030 0.000 0.273 94 G HA3 -0.330 3.612 3.960 -0.030 0.000 0.273 94 G C 0.232 175.085 174.900 -0.078 0.000 1.036 94 G CA 0.214 45.267 45.100 -0.079 0.000 0.824 94 G HN 0.653 nan 8.290 nan 0.000 0.504 95 C N 2.027 121.280 119.300 -0.078 0.000 2.576 95 C HA 0.765 5.206 4.460 -0.030 0.000 0.401 95 C C 1.193 176.167 174.990 -0.025 0.000 1.314 95 C CA 0.537 59.521 59.018 -0.057 0.000 1.855 95 C CB -0.622 27.083 27.740 -0.058 0.000 2.537 95 C HN 1.032 nan 8.230 nan 0.000 0.578 96 T N 4.932 119.479 114.554 -0.012 0.000 2.908 96 T HA 0.623 4.955 4.350 -0.030 0.000 0.290 96 T C -0.699 174.016 174.700 0.024 0.000 1.034 96 T CA -0.790 61.314 62.100 0.006 0.000 1.010 96 T CB 1.048 69.918 68.868 0.003 0.000 1.068 96 T HN 0.610 nan 8.240 nan 0.000 0.481 97 L N 2.421 123.675 121.223 0.051 0.000 2.312 97 L HA 0.528 4.850 4.340 -0.030 0.000 0.281 97 L C -0.360 176.579 176.870 0.115 0.000 1.070 97 L CA -0.834 54.062 54.840 0.094 0.000 0.805 97 L CB 0.803 42.941 42.059 0.132 0.000 1.174 97 L HN 0.724 nan 8.230 nan 0.000 0.434 98 N N 3.147 121.921 118.700 0.123 0.000 2.296 98 N HA 0.732 5.454 4.740 -0.030 0.000 0.294 98 N C -1.023 174.598 175.510 0.185 0.000 1.033 98 N CA -0.544 52.550 53.050 0.074 0.000 0.839 98 N CB 1.896 40.395 38.487 0.021 0.000 1.395 98 N HN 0.411 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.509 4.527 -0.030 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574