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 1w5w_1_B 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 1.032 120.846 119.800 0.023 0.000 2.333 2 Q HA 0.660 5.008 4.340 0.014 0.000 0.265 2 Q C -1.157 174.863 176.000 0.032 0.000 0.989 2 Q CA -0.684 55.134 55.803 0.025 0.000 0.842 2 Q CB 1.133 29.891 28.738 0.033 0.000 1.262 2 Q HN 0.413 nan 8.270 nan 0.000 0.451 3 I N 4.032 124.616 120.570 0.024 0.000 2.362 3 I HA 0.280 4.459 4.170 0.014 0.000 0.289 3 I C 0.507 176.642 176.117 0.030 0.000 0.994 3 I CA -0.730 60.587 61.300 0.029 0.000 1.158 3 I CB 1.801 39.808 38.000 0.011 0.000 1.315 3 I HN 0.715 nan 8.210 nan 0.000 0.451 4 T N 3.609 118.202 114.554 0.065 0.000 2.788 4 T HA 0.485 4.843 4.350 0.014 0.000 0.280 4 T C 0.423 175.100 174.700 -0.039 0.000 0.984 4 T CA -0.597 61.533 62.100 0.051 0.000 0.972 4 T CB 1.269 70.293 68.868 0.261 0.000 1.039 4 T HN 0.483 nan 8.240 nan 0.000 0.530 5 L N -0.471 120.603 121.223 -0.248 0.000 3.066 5 L HA 0.338 4.687 4.340 0.014 0.000 0.265 5 L C 0.904 177.591 176.870 -0.306 0.000 1.232 5 L CA -0.573 54.115 54.840 -0.254 0.000 1.031 5 L CB -0.216 41.679 42.059 -0.273 0.000 1.379 5 L HN 0.749 nan 8.230 nan 0.000 0.563 6 W N 1.191 122.488 121.300 -0.006 0.000 2.465 6 W HA -0.056 4.612 4.660 0.014 0.000 0.268 6 W C 1.339 177.854 176.519 -0.008 0.000 1.242 6 W CA 0.200 57.540 57.345 -0.008 0.000 1.248 6 W CB 0.075 29.532 29.460 -0.005 0.000 1.118 6 W HN 0.292 nan 8.180 nan 0.000 0.587 7 Q N -0.626 119.268 119.800 0.155 0.000 2.528 7 Q HA 0.515 4.863 4.340 0.014 0.000 0.289 7 Q C -0.404 175.616 176.000 0.034 0.000 1.091 7 Q CA -1.211 54.646 55.803 0.089 0.000 0.797 7 Q CB 1.071 29.865 28.738 0.093 0.000 1.466 7 Q HN -0.088 nan 8.270 nan 0.000 0.436 8 R N 1.370 121.882 120.500 0.020 0.000 2.570 8 R HA 0.118 4.466 4.340 0.014 0.000 0.277 8 R C -1.880 174.422 176.300 0.004 0.000 1.039 8 R CA -1.061 55.039 56.100 0.001 0.000 1.065 8 R CB 0.047 30.347 30.300 -0.000 0.000 0.964 8 R HN 0.461 nan 8.270 nan 0.000 0.428 9 P HA 0.052 nan 4.420 nan 0.000 0.237 9 P C -0.708 176.590 177.300 -0.004 0.000 1.788 9 P CA 0.257 63.353 63.100 -0.005 0.000 1.061 9 P CB 0.074 31.764 31.700 -0.017 0.000 1.967 10 L N 2.922 124.147 121.223 0.003 0.000 2.312 10 L HA 0.473 4.821 4.340 0.014 0.000 0.281 10 L C 0.900 177.772 176.870 0.005 0.000 1.070 10 L CA -0.776 54.065 54.840 0.002 0.000 0.805 10 L CB 1.542 43.604 42.059 0.004 0.000 1.174 10 L HN 0.106 nan 8.230 nan 0.000 0.434 11 V N -0.629 119.286 119.914 0.002 0.000 3.141 11 V HA 0.614 4.743 4.120 0.014 0.000 0.312 11 V C -0.168 175.930 176.094 0.007 0.000 1.157 11 V CA -0.658 61.646 62.300 0.006 0.000 1.041 11 V CB 1.944 33.769 31.823 0.003 0.000 1.071 11 V HN 0.628 nan 8.190 nan 0.000 0.441 12 T N 3.782 118.343 114.554 0.011 0.000 2.806 12 T HA 0.714 5.073 4.350 0.014 0.000 0.290 12 T C -0.058 174.650 174.700 0.013 0.000 0.966 12 T CA 0.017 62.123 62.100 0.010 0.000 1.060 12 T CB 0.620 69.495 68.868 0.012 0.000 0.927 12 T HN 0.925 nan 8.240 nan 0.000 0.485 13 I N -0.199 120.375 120.570 0.008 0.000 2.846 13 I HA 0.765 4.943 4.170 0.014 0.000 0.307 13 I C -0.653 175.467 176.117 0.004 0.000 1.053 13 I CA -1.242 60.064 61.300 0.009 0.000 1.050 13 I CB 2.194 40.197 38.000 0.004 0.000 1.239 13 I HN 0.357 nan 8.210 nan 0.000 0.439 14 K N 5.047 125.451 120.400 0.005 0.000 2.376 14 K HA 0.706 5.034 4.320 0.014 0.000 0.257 14 K C -1.878 174.719 176.600 -0.005 0.000 0.939 14 K CA -0.685 55.602 56.287 -0.000 0.000 0.809 14 K CB 2.229 34.730 32.500 0.003 0.000 1.121 14 K HN 0.842 nan 8.250 nan 0.000 0.425 15 I N 2.477 123.039 120.570 -0.014 0.000 2.644 15 I HA 0.339 4.518 4.170 0.014 0.000 0.291 15 I C 0.235 176.333 176.117 -0.031 0.000 1.180 15 I CA 0.067 61.353 61.300 -0.023 0.000 1.040 15 I CB 1.870 39.852 38.000 -0.030 0.000 1.255 15 I HN 0.878 nan 8.210 nan 0.000 0.422 16 G N 4.592 113.372 108.800 -0.033 0.000 2.249 16 G HA2 -0.137 3.831 3.960 0.014 0.000 0.273 16 G HA3 -0.137 3.831 3.960 0.014 0.000 0.273 16 G C 1.039 175.924 174.900 -0.025 0.000 1.036 16 G CA 0.510 45.589 45.100 -0.036 0.000 0.824 16 G HN 2.125 nan 8.290 nan 0.000 0.504 17 G N -2.034 106.755 108.800 -0.018 0.000 2.168 17 G HA2 -0.253 3.716 3.960 0.014 0.000 0.263 17 G HA3 -0.253 3.716 3.960 0.014 0.000 0.263 17 G C 0.204 175.096 174.900 -0.013 0.000 0.977 17 G CA 1.293 46.385 45.100 -0.013 0.000 0.659 17 G HN 1.231 nan 8.290 nan 0.000 0.533 18 Q N -0.777 119.013 119.800 -0.016 0.000 2.345 18 Q HA 0.711 5.060 4.340 0.014 0.000 0.268 18 Q C 0.015 176.007 176.000 -0.012 0.000 1.054 18 Q CA -0.883 54.911 55.803 -0.015 0.000 0.835 18 Q CB 2.019 30.745 28.738 -0.020 0.000 1.339 18 Q HN 0.292 nan 8.270 nan 0.000 0.447 19 L N 2.108 123.326 121.223 -0.009 0.000 2.312 19 L HA 0.515 4.864 4.340 0.014 0.000 0.281 19 L C -0.211 176.654 176.870 -0.008 0.000 1.070 19 L CA -0.241 54.595 54.840 -0.006 0.000 0.805 19 L CB 0.722 42.780 42.059 -0.003 0.000 1.174 19 L HN 0.450 nan 8.230 nan 0.000 0.434 20 K N 2.236 122.632 120.400 -0.007 0.000 2.509 20 K HA 0.480 4.808 4.320 0.014 0.000 0.266 20 K C -1.235 175.363 176.600 -0.005 0.000 0.987 20 K CA -0.936 55.346 56.287 -0.008 0.000 0.868 20 K CB 2.600 35.092 32.500 -0.013 0.000 1.421 20 K HN 0.444 nan 8.250 nan 0.000 0.444 21 E N 0.757 120.954 120.200 -0.005 0.000 2.191 21 E HA 0.562 4.920 4.350 0.014 0.000 0.278 21 E C -1.147 175.450 176.600 -0.005 0.000 0.972 21 E CA -0.657 55.742 56.400 -0.003 0.000 0.804 21 E CB 1.951 31.650 29.700 -0.002 0.000 1.110 21 E HN 0.590 nan 8.360 nan 0.000 0.394 22 A N 2.670 125.487 122.820 -0.004 0.000 2.527 22 A HA 0.568 4.896 4.320 0.014 0.000 0.293 22 A C -1.597 175.982 177.584 -0.007 0.000 1.117 22 A CA -0.713 51.320 52.037 -0.007 0.000 0.723 22 A CB 1.281 20.277 19.000 -0.007 0.000 1.313 22 A HN 0.459 nan 8.150 nan 0.000 0.411 23 L N 1.068 122.285 121.223 -0.010 0.000 2.295 23 L HA 0.550 4.899 4.340 0.014 0.000 0.285 23 L C -0.784 176.077 176.870 -0.015 0.000 1.035 23 L CA -0.296 54.536 54.840 -0.012 0.000 0.806 23 L CB 0.888 42.939 42.059 -0.015 0.000 1.214 23 L HN 0.585 nan 8.230 nan 0.000 0.426 24 L N 4.962 126.175 121.223 -0.017 0.000 2.342 24 L HA 0.266 4.615 4.340 0.014 0.000 0.285 24 L C -0.498 176.358 176.870 -0.023 0.000 1.095 24 L CA -0.062 54.765 54.840 -0.021 0.000 0.843 24 L CB 0.303 42.347 42.059 -0.024 0.000 1.201 24 L HN 0.587 nan 8.230 nan 0.000 0.445 25 D N 1.988 122.376 120.400 -0.021 0.000 2.461 25 D HA 0.108 4.756 4.640 0.014 0.000 0.240 25 D C 1.223 177.511 176.300 -0.021 0.000 1.094 25 D CA -0.390 53.596 54.000 -0.023 0.000 0.868 25 D CB 1.500 42.286 40.800 -0.023 0.000 1.062 25 D HN 0.565 nan 8.370 nan 0.000 0.530 26 T N -0.142 114.399 114.554 -0.021 0.000 3.007 26 T HA -0.001 4.358 4.350 0.014 0.000 0.270 26 T C 1.717 176.407 174.700 -0.017 0.000 1.107 26 T CA 0.727 62.818 62.100 -0.016 0.000 1.118 26 T CB 0.038 68.899 68.868 -0.012 0.000 0.889 26 T HN 0.308 nan 8.240 nan 0.000 0.506 27 G N 0.708 109.494 108.800 -0.023 0.000 2.813 27 G HA2 0.474 4.443 3.960 0.014 0.000 0.209 27 G HA3 0.474 4.443 3.960 0.014 0.000 0.209 27 G C 0.486 175.369 174.900 -0.027 0.000 1.150 27 G CA 0.044 45.128 45.100 -0.026 0.000 0.785 27 G HN 0.817 nan 8.290 nan 0.000 0.535 28 A N 0.522 123.328 122.820 -0.023 0.000 2.260 28 A HA 0.518 4.846 4.320 0.014 0.000 0.314 28 A C 0.718 178.294 177.584 -0.013 0.000 1.257 28 A CA -0.480 51.544 52.037 -0.022 0.000 0.871 28 A CB 0.780 19.768 19.000 -0.020 0.000 1.166 28 A HN 0.060 nan 8.150 nan 0.000 0.522 29 D N 1.041 121.434 120.400 -0.011 0.000 2.144 29 D HA -0.050 4.598 4.640 0.014 0.000 0.200 29 D C 0.081 176.383 176.300 0.004 0.000 0.978 29 D CA 1.474 55.473 54.000 -0.002 0.000 0.833 29 D CB 0.276 41.077 40.800 0.002 0.000 0.961 29 D HN 0.637 nan 8.370 nan 0.000 0.470 30 D N -0.510 119.893 120.400 0.005 0.000 2.525 30 D HA 0.281 4.929 4.640 0.014 0.000 0.249 30 D C -0.329 175.976 176.300 0.009 0.000 1.072 30 D CA -0.344 53.664 54.000 0.012 0.000 1.067 30 D CB 1.368 42.180 40.800 0.021 0.000 1.282 30 D HN -0.270 nan 8.370 nan 0.000 0.587 31 T N 0.516 115.080 114.554 0.017 0.000 2.771 31 T HA 0.494 4.853 4.350 0.014 0.000 0.281 31 T C -0.305 174.407 174.700 0.019 0.000 0.982 31 T CA -0.503 61.605 62.100 0.013 0.000 0.978 31 T CB 1.022 69.900 68.868 0.016 0.000 0.930 31 T HN 0.047 nan 8.240 nan 0.000 0.447 32 V N 5.183 125.102 119.914 0.009 0.000 2.638 32 V HA 0.548 4.677 4.120 0.014 0.000 0.306 32 V C -0.479 175.615 176.094 -0.001 0.000 1.052 32 V CA -0.884 61.422 62.300 0.009 0.000 0.885 32 V CB 1.766 33.591 31.823 0.004 0.000 0.999 32 V HN 0.727 nan 8.190 nan 0.000 0.424 33 L N 2.549 123.770 121.223 -0.003 0.000 2.319 33 L HA 0.620 4.969 4.340 0.014 0.000 0.267 33 L C 0.283 177.140 176.870 -0.022 0.000 1.011 33 L CA -0.871 53.960 54.840 -0.015 0.000 0.818 33 L CB 2.065 44.110 42.059 -0.023 0.000 1.316 33 L HN 0.588 nan 8.230 nan 0.000 0.432 34 E N 0.479 120.664 120.200 -0.025 0.000 2.418 34 E HA -0.000 4.358 4.350 0.014 0.000 0.261 34 E C -0.433 176.145 176.600 -0.038 0.000 1.070 34 E CA -0.311 56.072 56.400 -0.028 0.000 0.931 34 E CB 0.487 30.172 29.700 -0.024 0.000 0.954 34 E HN 0.333 nan 8.360 nan 0.000 0.439 35 E N 2.529 122.705 120.200 -0.040 0.000 2.900 35 E HA -0.103 4.256 4.350 0.014 0.000 0.259 35 E C -0.684 175.883 176.600 -0.055 0.000 0.918 35 E CA 1.046 57.415 56.400 -0.050 0.000 0.960 35 E CB -0.005 29.668 29.700 -0.045 0.000 0.908 35 E HN 0.460 nan 8.360 nan 0.000 0.511 36 M N 1.273 120.829 119.600 -0.073 0.000 3.012 36 M HA 0.378 4.866 4.480 0.014 0.000 0.272 36 M C -1.122 175.110 176.300 -0.113 0.000 1.187 36 M CA -0.935 54.316 55.300 -0.082 0.000 0.813 36 M CB 1.554 34.102 32.600 -0.086 0.000 1.626 36 M HN 0.197 nan 8.290 nan 0.000 0.507 37 S N 1.064 116.698 115.700 -0.110 0.000 2.457 37 S HA 0.808 5.286 4.470 0.014 0.000 0.289 37 S C -1.093 173.386 174.600 -0.203 0.000 1.163 37 S CA -0.639 57.488 58.200 -0.123 0.000 1.078 37 S CB 0.366 63.529 63.200 -0.062 0.000 0.987 37 S HN 0.593 nan 8.310 nan 0.000 0.482 38 L N 5.500 126.516 121.223 -0.344 0.000 2.354 38 L HA 0.645 4.993 4.340 0.014 0.000 0.264 38 L C -1.977 174.750 176.870 -0.239 0.000 1.008 38 L CA -2.196 52.368 54.840 -0.460 0.000 0.819 38 L CB 2.308 43.740 42.059 -1.045 0.000 1.339 38 L HN 0.540 nan 8.230 nan 0.000 0.420 39 P HA 0.406 nan 4.420 nan 0.000 0.276 39 P C -0.050 177.365 177.300 0.191 0.000 1.244 39 P CA 0.211 63.341 63.100 0.050 0.000 0.801 39 P CB 1.408 33.124 31.700 0.028 0.000 1.006 40 G N 1.160 110.077 108.800 0.195 0.000 2.698 40 G HA2 -0.154 3.814 3.960 0.014 0.000 0.225 40 G HA3 -0.154 3.814 3.960 0.014 0.000 0.225 40 G C -0.742 174.321 174.900 0.271 0.000 1.345 40 G CA -0.748 44.478 45.100 0.211 0.000 0.871 40 G HN 0.741 nan 8.290 nan 0.000 0.540 41 R N -0.275 120.318 120.500 0.156 0.000 2.532 41 R HA 0.616 4.965 4.340 0.014 0.000 0.272 41 R C 0.368 176.666 176.300 -0.003 0.000 1.032 41 R CA -0.082 56.049 56.100 0.052 0.000 1.089 41 R CB 0.952 31.215 30.300 -0.062 0.000 1.098 41 R HN 0.730 nan 8.270 nan 0.000 0.526 42 W N 0.552 121.684 121.300 -0.280 0.000 2.902 42 W HA 0.581 5.244 4.660 0.006 0.000 0.346 42 W C -1.232 175.131 176.519 -0.261 0.000 1.139 42 W CA -1.046 55.996 57.345 -0.505 0.000 1.139 42 W CB 0.649 29.548 29.460 -0.936 0.000 1.439 42 W HN 0.309 nan 8.180 nan 0.000 0.558 43 K N 1.962 122.366 120.400 0.006 0.000 2.328 43 K HA 0.483 4.812 4.320 0.014 0.000 0.246 43 K C -2.458 174.262 176.600 0.199 0.000 0.955 43 K CA -1.734 54.520 56.287 -0.054 0.000 0.817 43 K CB 2.629 35.105 32.500 -0.039 0.000 1.208 43 K HN 0.093 nan 8.250 nan 0.000 0.432 44 P HA 0.214 nan 4.420 nan 0.000 0.282 44 P C -1.398 175.985 177.300 0.138 0.000 1.249 44 P CA -0.359 62.887 63.100 0.243 0.000 0.806 44 P CB 1.204 33.000 31.700 0.159 0.000 0.984 45 K N 1.980 122.462 120.400 0.136 0.000 2.546 45 K HA 0.513 4.842 4.320 0.014 0.000 0.264 45 K C -1.184 175.477 176.600 0.102 0.000 0.937 45 K CA -0.691 55.655 56.287 0.098 0.000 0.833 45 K CB 1.604 34.156 32.500 0.086 0.000 1.378 45 K HN 0.332 nan 8.250 nan 0.000 0.432 46 M N 5.366 125.033 119.600 0.112 0.000 2.243 46 M HA 0.434 4.923 4.480 0.014 0.000 0.324 46 M C -0.488 175.943 176.300 0.219 0.000 1.031 46 M CA -0.728 54.671 55.300 0.165 0.000 0.949 46 M CB 1.027 33.713 32.600 0.144 0.000 1.615 46 M HN 0.588 nan 8.290 nan 0.000 0.430 47 I N -0.196 120.494 120.570 0.201 0.000 2.509 47 I HA 0.897 5.075 4.170 0.014 0.000 0.293 47 I C 0.095 176.173 176.117 -0.066 0.000 1.020 47 I CA -0.854 60.505 61.300 0.098 0.000 1.088 47 I CB 2.111 40.126 38.000 0.026 0.000 1.267 47 I HN 0.656 nan 8.210 nan 0.000 0.430 48 G N 3.266 111.831 108.800 -0.391 0.000 2.372 48 G HA2 0.665 4.634 3.960 0.014 0.000 0.323 48 G HA3 0.665 4.634 3.960 0.014 0.000 0.323 48 G C -0.301 174.279 174.900 -0.534 0.000 1.152 48 G CA -0.520 43.913 45.100 -1.110 0.000 0.906 48 G HN 1.026 nan 8.290 nan 0.000 0.460 49 G N 0.613 109.158 108.800 -0.424 0.000 3.107 49 G HA2 0.412 4.380 3.960 0.014 0.000 0.232 49 G HA3 0.412 4.380 3.960 0.014 0.000 0.232 49 G C 0.962 175.745 174.900 -0.195 0.000 1.339 49 G CA -0.662 44.300 45.100 -0.230 0.000 1.033 49 G HN 0.602 nan 8.290 nan 0.000 0.567 50 I N -0.140 120.359 120.570 -0.119 0.000 2.361 50 I HA -0.018 4.160 4.170 0.014 0.000 0.251 50 I C 2.095 178.169 176.117 -0.071 0.000 1.133 50 I CA 1.662 62.911 61.300 -0.085 0.000 1.413 50 I CB 0.094 38.059 38.000 -0.059 0.000 1.073 50 I HN 0.472 nan 8.210 nan 0.000 0.424 51 G N -0.216 108.543 108.800 -0.069 0.000 3.126 51 G HA2 0.501 4.469 3.960 0.014 0.000 0.224 51 G HA3 0.501 4.469 3.960 0.014 0.000 0.224 51 G C 0.442 175.329 174.900 -0.022 0.000 1.142 51 G CA 0.439 45.517 45.100 -0.037 0.000 0.759 51 G HN 0.666 nan 8.290 nan 0.000 0.550 52 G N -0.668 108.088 108.800 -0.073 0.000 2.270 52 G HA2 0.220 4.188 3.960 0.014 0.000 0.268 52 G HA3 0.220 4.188 3.960 0.014 0.000 0.268 52 G C -1.279 173.542 174.900 -0.132 0.000 1.312 52 G CA -1.072 44.032 45.100 0.006 0.000 1.050 52 G HN 0.162 nan 8.290 nan 0.000 0.474 53 F N 0.665 120.616 119.950 0.003 0.000 2.523 53 F HA 0.853 5.387 4.527 0.011 0.000 0.329 53 F C 0.922 176.724 175.800 0.004 0.000 1.061 53 F CA -0.648 57.355 58.000 0.004 0.000 0.967 53 F CB 1.898 40.901 39.000 0.006 0.000 1.218 53 F HN 0.646 nan 8.300 nan 0.000 0.480 54 I N -1.287 119.393 120.570 0.184 0.000 2.865 54 I HA 0.580 4.759 4.170 0.014 0.000 0.302 54 I C -1.433 174.747 176.117 0.105 0.000 1.140 54 I CA -1.141 60.222 61.300 0.105 0.000 1.021 54 I CB 2.476 40.504 38.000 0.046 0.000 1.233 54 I HN 0.397 nan 8.210 nan 0.000 0.427 55 K N 4.108 124.551 120.400 0.072 0.000 2.201 55 K HA 0.653 4.981 4.320 0.014 0.000 0.278 55 K C -0.564 176.052 176.600 0.026 0.000 1.027 55 K CA -0.684 55.641 56.287 0.063 0.000 0.909 55 K CB 2.166 34.701 32.500 0.059 0.000 1.062 55 K HN 0.601 nan 8.250 nan 0.000 0.465 56 V N -0.284 119.647 119.914 0.028 0.000 3.141 56 V HA 0.575 4.704 4.120 0.014 0.000 0.312 56 V C -0.712 175.355 176.094 -0.045 0.000 1.157 56 V CA -1.370 60.919 62.300 -0.019 0.000 1.041 56 V CB 1.904 33.733 31.823 0.010 0.000 1.071 56 V HN 0.675 nan 8.190 nan 0.000 0.441 57 R N 1.497 121.905 120.500 -0.153 0.000 2.294 57 R HA 0.488 4.836 4.340 0.014 0.000 0.319 57 R C -0.715 175.558 176.300 -0.045 0.000 0.984 57 R CA -0.437 55.507 56.100 -0.260 0.000 0.861 57 R CB 1.814 31.614 30.300 -0.833 0.000 1.104 57 R HN 0.890 nan 8.270 nan 0.000 0.451 58 Q N 3.331 123.153 119.800 0.037 0.000 2.314 58 Q HA 0.230 4.579 4.340 0.014 0.000 0.259 58 Q C -1.471 174.485 176.000 -0.073 0.000 0.951 58 Q CA -0.474 55.354 55.803 0.042 0.000 0.909 58 Q CB 0.803 29.584 28.738 0.072 0.000 1.236 58 Q HN 0.506 nan 8.270 nan 0.000 0.444 59 Y N 2.162 122.530 120.300 0.113 0.000 2.352 59 Y HA 0.343 4.900 4.550 0.011 0.000 0.339 59 Y C -0.210 175.732 175.900 0.071 0.000 0.992 59 Y CA -0.767 57.397 58.100 0.106 0.000 1.100 59 Y CB 1.612 40.119 38.460 0.079 0.000 1.192 59 Y HN 0.576 nan 8.280 nan 0.000 0.458 60 D N 1.738 122.254 120.400 0.194 0.000 2.272 60 D HA 0.172 4.821 4.640 0.014 0.000 0.247 60 D C -0.402 175.964 176.300 0.110 0.000 0.990 60 D CA -0.543 53.531 54.000 0.123 0.000 0.931 60 D CB 1.580 42.427 40.800 0.078 0.000 1.195 60 D HN 0.602 nan 8.370 nan 0.000 0.477 61 Q N 0.160 120.007 119.800 0.078 0.000 2.452 61 Q HA -0.169 4.179 4.340 0.014 0.000 0.318 61 Q C -0.915 175.121 176.000 0.060 0.000 1.386 61 Q CA 0.277 56.116 55.803 0.060 0.000 0.872 61 Q CB -0.595 28.174 28.738 0.052 0.000 1.151 61 Q HN 0.336 nan 8.270 nan 0.000 0.417 62 I N 1.510 122.116 120.570 0.060 0.000 2.353 62 I HA 0.204 4.383 4.170 0.014 0.000 0.293 62 I C 0.360 176.492 176.117 0.025 0.000 0.992 62 I CA -0.722 60.603 61.300 0.041 0.000 1.268 62 I CB 1.096 39.118 38.000 0.038 0.000 1.387 62 I HN 0.251 nan 8.210 nan 0.000 0.478 63 L N 8.372 129.603 121.223 0.015 0.000 2.319 63 L HA 0.491 4.839 4.340 0.014 0.000 0.280 63 L C -0.503 176.371 176.870 0.007 0.000 1.099 63 L CA 0.415 55.263 54.840 0.012 0.000 0.828 63 L CB 0.476 42.540 42.059 0.009 0.000 1.150 63 L HN 0.549 nan 8.230 nan 0.000 0.442 64 I N 4.216 124.793 120.570 0.013 0.000 2.644 64 I HA 0.361 4.539 4.170 0.014 0.000 0.291 64 I C -1.259 174.871 176.117 0.022 0.000 1.180 64 I CA -0.475 60.832 61.300 0.011 0.000 1.040 64 I CB 1.721 39.727 38.000 0.009 0.000 1.255 64 I HN 0.753 nan 8.210 nan 0.000 0.422 65 E N 7.820 128.033 120.200 0.021 0.000 2.156 65 E HA 0.529 4.887 4.350 0.014 0.000 0.279 65 E C -1.425 175.201 176.600 0.042 0.000 0.965 65 E CA -0.656 55.765 56.400 0.035 0.000 0.789 65 E CB 1.354 31.069 29.700 0.025 0.000 1.098 65 E HN 0.551 nan 8.360 nan 0.000 0.397 66 I N 4.452 125.062 120.570 0.067 0.000 2.382 66 I HA 0.177 4.355 4.170 0.014 0.000 0.285 66 I C -0.106 176.070 176.117 0.098 0.000 1.007 66 I CA -0.856 60.476 61.300 0.054 0.000 1.142 66 I CB 1.354 39.368 38.000 0.024 0.000 1.289 66 I HN 0.739 nan 8.210 nan 0.000 0.453 67 C N 5.434 124.782 119.300 0.079 0.000 4.268 67 C HA -0.173 4.295 4.460 0.014 0.000 0.299 67 C C 1.656 176.765 174.990 0.198 0.000 1.429 67 C CA 0.862 59.947 59.018 0.111 0.000 2.018 67 C CB -2.438 25.353 27.740 0.085 0.000 1.277 67 C HN 1.309 nan 8.230 nan 0.000 0.767 68 G N -1.414 107.460 108.800 0.124 0.000 2.225 68 G HA2 -0.248 3.720 3.960 0.014 0.000 0.254 68 G HA3 -0.248 3.720 3.960 0.014 0.000 0.254 68 G C -0.283 174.618 174.900 0.002 0.000 0.988 68 G CA 0.624 45.756 45.100 0.054 0.000 0.625 68 G HN 0.842 nan 8.290 nan 0.000 0.527 69 H N 1.236 120.307 119.070 0.002 0.000 2.604 69 H HA 0.551 5.116 4.556 0.014 0.000 0.306 69 H C 0.489 175.819 175.328 0.003 0.000 1.075 69 H CA -0.114 55.936 56.048 0.003 0.000 1.357 69 H CB 0.887 30.651 29.762 0.003 0.000 1.426 69 H HN 0.198 nan 8.280 nan 0.000 0.470 70 K N 2.307 122.749 120.400 0.071 0.000 2.276 70 K HA 0.613 4.941 4.320 0.014 0.000 0.283 70 K C -0.418 176.216 176.600 0.057 0.000 1.044 70 K CA -0.448 55.868 56.287 0.048 0.000 0.944 70 K CB 1.099 33.610 32.500 0.018 0.000 1.012 70 K HN 0.662 nan 8.250 nan 0.000 0.472 71 A N 3.777 126.625 122.820 0.046 0.000 2.454 71 A HA 0.737 5.065 4.320 0.014 0.000 0.302 71 A C -0.900 176.702 177.584 0.030 0.000 1.079 71 A CA -0.830 51.230 52.037 0.040 0.000 0.731 71 A CB 1.002 20.025 19.000 0.038 0.000 1.299 71 A HN 0.697 nan 8.150 nan 0.000 0.413 72 I N 1.469 122.056 120.570 0.029 0.000 2.497 72 I HA 0.609 4.787 4.170 0.014 0.000 0.284 72 I C 0.403 176.539 176.117 0.032 0.000 1.060 72 I CA -0.126 61.191 61.300 0.028 0.000 1.071 72 I CB 1.911 39.927 38.000 0.026 0.000 1.216 72 I HN 0.922 nan 8.210 nan 0.000 0.442 73 G N 3.274 112.095 108.800 0.036 0.000 2.650 73 G HA2 0.393 4.362 3.960 0.014 0.000 0.310 73 G HA3 0.393 4.362 3.960 0.014 0.000 0.310 73 G C -1.207 173.725 174.900 0.055 0.000 1.270 73 G CA -0.384 44.740 45.100 0.041 0.000 0.810 73 G HN 0.253 nan 8.290 nan 0.000 0.493 74 T N 0.523 115.111 114.554 0.056 0.000 2.794 74 T HA 0.505 4.863 4.350 0.014 0.000 0.296 74 T C -0.273 174.473 174.700 0.077 0.000 0.949 74 T CA 0.085 62.230 62.100 0.075 0.000 1.101 74 T CB 1.146 70.052 68.868 0.064 0.000 0.905 74 T HN 0.460 nan 8.240 nan 0.000 0.516 75 V N 5.347 125.328 119.914 0.111 0.000 2.588 75 V HA 0.457 4.586 4.120 0.014 0.000 0.304 75 V C -0.182 176.003 176.094 0.150 0.000 1.042 75 V CA -0.912 61.447 62.300 0.099 0.000 0.877 75 V CB 1.694 33.558 31.823 0.068 0.000 0.996 75 V HN 0.719 nan 8.190 nan 0.000 0.425 76 L N 4.726 126.010 121.223 0.102 0.000 2.322 76 L HA 0.746 5.094 4.340 0.014 0.000 0.279 76 L C -0.688 176.230 176.870 0.081 0.000 1.036 76 L CA -0.842 54.060 54.840 0.104 0.000 0.807 76 L CB 1.879 43.975 42.059 0.061 0.000 1.226 76 L HN 0.329 nan 8.230 nan 0.000 0.433 77 V N 1.339 121.302 119.914 0.082 0.000 2.588 77 V HA 0.936 5.065 4.120 0.014 0.000 0.304 77 V C 0.239 176.315 176.094 -0.030 0.000 1.042 77 V CA -0.260 62.054 62.300 0.024 0.000 0.877 77 V CB 1.467 33.314 31.823 0.041 0.000 0.996 77 V HN 1.011 nan 8.190 nan 0.000 0.425 78 G N 4.521 113.300 108.800 -0.034 0.000 2.428 78 G HA2 0.468 4.436 3.960 0.014 0.000 0.304 78 G HA3 0.468 4.436 3.960 0.014 0.000 0.304 78 G C -3.059 171.823 174.900 -0.031 0.000 1.303 78 G CA -0.518 44.556 45.100 -0.044 0.000 0.825 78 G HN 0.403 nan 8.290 nan 0.000 0.484 79 P HA 0.150 nan 4.420 nan 0.000 0.238 79 P C 0.296 177.588 177.300 -0.014 0.000 1.714 79 P CA 0.420 63.510 63.100 -0.017 0.000 0.908 79 P CB -0.342 31.351 31.700 -0.011 0.000 1.893 80 T N 1.149 115.693 114.554 -0.016 0.000 2.897 80 T HA 0.273 4.631 4.350 0.014 0.000 0.294 80 T C -1.382 173.309 174.700 -0.016 0.000 1.004 80 T CA -1.748 60.343 62.100 -0.016 0.000 1.106 80 T CB 0.691 69.550 68.868 -0.016 0.000 0.949 80 T HN -0.033 nan 8.240 nan 0.000 0.520 81 P HA 0.072 nan 4.420 nan 0.000 0.220 81 P C -0.184 177.108 177.300 -0.014 0.000 1.148 81 P CA 0.575 63.666 63.100 -0.015 0.000 0.803 81 P CB 0.040 31.731 31.700 -0.016 0.000 0.782 82 V N -5.715 114.190 119.914 -0.015 0.000 3.216 82 V HA 0.480 4.609 4.120 0.014 0.000 0.302 82 V C -1.119 174.967 176.094 -0.015 0.000 1.286 82 V CA -1.412 60.880 62.300 -0.014 0.000 1.048 82 V CB 1.792 33.607 31.823 -0.013 0.000 1.081 82 V HN -0.284 nan 8.190 nan 0.000 0.442 83 N N 1.825 120.517 118.700 -0.013 0.000 2.475 83 N HA 0.533 5.281 4.740 0.014 0.000 0.267 83 N C -0.777 174.726 175.510 -0.012 0.000 1.169 83 N CA 0.250 53.292 53.050 -0.013 0.000 0.947 83 N CB 1.038 39.518 38.487 -0.013 0.000 1.061 83 N HN 0.721 nan 8.380 nan 0.000 0.466 84 I N 3.076 123.639 120.570 -0.011 0.000 2.436 84 I HA 0.299 4.477 4.170 0.014 0.000 0.289 84 I C -0.242 175.870 176.117 -0.008 0.000 1.010 84 I CA -0.729 60.564 61.300 -0.012 0.000 1.098 84 I CB 1.732 39.724 38.000 -0.014 0.000 1.266 84 I HN 0.155 nan 8.210 nan 0.000 0.434 85 I N 5.501 126.065 120.570 -0.010 0.000 2.307 85 I HA 0.363 4.542 4.170 0.014 0.000 0.289 85 I C 0.831 176.942 176.117 -0.009 0.000 1.021 85 I CA 0.047 61.343 61.300 -0.007 0.000 1.224 85 I CB 0.624 38.618 38.000 -0.010 0.000 1.376 85 I HN 0.627 nan 8.210 nan 0.000 0.470 86 G N 5.659 114.456 108.800 -0.005 0.000 2.537 86 G HA2 0.367 4.335 3.960 0.014 0.000 0.297 86 G HA3 0.367 4.335 3.960 0.014 0.000 0.297 86 G C 0.913 175.810 174.900 -0.005 0.000 1.310 86 G CA -0.519 44.577 45.100 -0.006 0.000 1.027 86 G HN 0.566 nan 8.290 nan 0.000 0.505 87 R N 0.138 120.636 120.500 -0.004 0.000 2.127 87 R HA -0.154 4.194 4.340 0.014 0.000 0.238 87 R C 2.425 178.725 176.300 0.001 0.000 1.134 87 R CA 1.542 57.640 56.100 -0.003 0.000 0.975 87 R CB -0.197 30.101 30.300 -0.002 0.000 0.865 87 R HN 0.715 nan 8.270 nan 0.000 0.447 88 N N 1.215 119.919 118.700 0.006 0.000 2.149 88 N HA -0.199 4.550 4.740 0.014 0.000 0.188 88 N C 1.573 177.089 175.510 0.010 0.000 1.019 88 N CA 1.512 54.569 53.050 0.011 0.000 0.857 88 N CB -0.307 38.190 38.487 0.017 0.000 0.997 88 N HN 0.301 nan 8.380 nan 0.000 0.426 89 L N -0.156 121.072 121.223 0.007 0.000 2.408 89 L HA 0.213 4.561 4.340 0.014 0.000 0.215 89 L C 2.437 179.305 176.870 -0.004 0.000 1.081 89 L CA 0.005 54.849 54.840 0.006 0.000 0.840 89 L CB -0.129 41.935 42.059 0.008 0.000 1.002 89 L HN 0.010 nan 8.230 nan 0.000 0.468 90 L N 0.144 121.361 121.223 -0.011 0.000 2.083 90 L HA -0.182 4.166 4.340 0.014 0.000 0.209 90 L C 2.790 179.647 176.870 -0.021 0.000 1.083 90 L CA 1.934 56.760 54.840 -0.023 0.000 0.752 90 L CB -0.928 41.118 42.059 -0.022 0.000 0.899 90 L HN 0.441 nan 8.230 nan 0.000 0.433 91 T N -3.688 110.860 114.554 -0.010 0.000 2.867 91 T HA -0.205 4.154 4.350 0.014 0.000 0.268 91 T C 1.766 176.466 174.700 -0.000 0.000 1.057 91 T CA 0.830 62.926 62.100 -0.006 0.000 1.136 91 T CB -0.225 68.643 68.868 0.000 0.000 0.874 91 T HN 0.356 nan 8.240 nan 0.000 0.466 92 Q N 0.885 120.687 119.800 0.005 0.000 2.167 92 Q HA 0.059 4.408 4.340 0.014 0.000 0.202 92 Q C 2.289 178.303 176.000 0.022 0.000 0.970 92 Q CA 1.367 57.180 55.803 0.016 0.000 0.855 92 Q CB -0.389 28.362 28.738 0.022 0.000 0.911 92 Q HN 0.846 nan 8.270 nan 0.000 0.438 93 I N -4.151 116.418 120.570 -0.002 0.000 3.812 93 I HA 0.344 4.523 4.170 0.014 0.000 0.320 93 I C 0.803 176.890 176.117 -0.050 0.000 1.276 93 I CA 0.450 61.734 61.300 -0.025 0.000 1.164 93 I CB -0.066 37.854 38.000 -0.133 0.000 1.009 93 I HN 0.110 nan 8.210 nan 0.000 0.431 94 G N 1.644 110.430 108.800 -0.023 0.000 2.198 94 G HA2 -0.302 3.666 3.960 0.014 0.000 0.257 94 G HA3 -0.302 3.666 3.960 0.014 0.000 0.257 94 G C 0.156 175.032 174.900 -0.040 0.000 1.042 94 G CA 0.114 45.202 45.100 -0.020 0.000 0.791 94 G HN 0.605 nan 8.290 nan 0.000 0.502 95 C N 1.745 121.015 119.300 -0.051 0.000 2.527 95 C HA 0.844 5.313 4.460 0.014 0.000 0.396 95 C C 1.126 176.098 174.990 -0.031 0.000 1.289 95 C CA 0.747 59.734 59.018 -0.051 0.000 2.047 95 C CB -0.190 27.515 27.740 -0.058 0.000 2.568 95 C HN 1.126 nan 8.230 nan 0.000 0.573 96 T N 4.496 119.034 114.554 -0.026 0.000 2.896 96 T HA 0.593 4.952 4.350 0.014 0.000 0.297 96 T C -0.900 173.795 174.700 -0.009 0.000 1.108 96 T CA -0.802 61.287 62.100 -0.019 0.000 1.004 96 T CB 0.998 69.851 68.868 -0.025 0.000 1.159 96 T HN 0.613 nan 8.240 nan 0.000 0.499 97 L N 2.137 123.361 121.223 0.003 0.000 2.307 97 L HA 0.565 4.913 4.340 0.014 0.000 0.282 97 L C -0.035 176.847 176.870 0.020 0.000 1.051 97 L CA -0.846 54.017 54.840 0.038 0.000 0.804 97 L CB 1.026 43.133 42.059 0.080 0.000 1.197 97 L HN 0.689 nan 8.230 nan 0.000 0.431 98 N N 3.717 122.449 118.700 0.054 0.000 2.235 98 N HA 0.696 5.445 4.740 0.014 0.000 0.293 98 N C -1.181 174.406 175.510 0.128 0.000 1.083 98 N CA -0.302 52.738 53.050 -0.015 0.000 0.801 98 N CB 3.023 41.498 38.487 -0.021 0.000 1.559 98 N HN 0.435 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.535 4.527 0.014 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