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 2fde_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 0.000 177.322 177.300 0.037 0.000 1.155 1 P CA 0.000 63.132 63.100 0.053 0.000 0.800 1 P CB 0.000 31.730 31.700 0.050 0.000 0.726 2 Q N 0.584 120.408 119.800 0.039 0.000 2.331 2 Q HA 0.660 5.001 4.340 0.001 0.000 0.267 2 Q C -1.160 174.868 176.000 0.046 0.000 1.006 2 Q CA -0.656 55.172 55.803 0.041 0.000 0.818 2 Q CB 1.150 29.915 28.738 0.046 0.000 1.276 2 Q HN 0.372 nan 8.270 nan 0.000 0.450 3 I N 4.365 124.961 120.570 0.043 0.000 2.359 3 I HA 0.221 4.392 4.170 0.001 0.000 0.284 3 I C 0.502 176.659 176.117 0.066 0.000 1.018 3 I CA -0.650 60.680 61.300 0.050 0.000 1.173 3 I CB 1.524 39.541 38.000 0.028 0.000 1.326 3 I HN 0.681 nan 8.210 nan 0.000 0.462 4 T N 3.668 118.291 114.554 0.114 0.000 2.701 4 T HA 0.363 4.713 4.350 0.001 0.000 0.303 4 T C 0.424 175.184 174.700 0.101 0.000 1.030 4 T CA -0.374 61.825 62.100 0.166 0.000 1.010 4 T CB 1.062 70.160 68.868 0.384 0.000 1.007 4 T HN 0.454 nan 8.240 nan 0.000 0.532 5 L N -0.186 121.013 121.223 -0.039 0.000 3.209 5 L HA 0.352 4.693 4.340 0.001 0.000 0.279 5 L C 0.361 177.111 176.870 -0.200 0.000 1.301 5 L CA -0.539 54.225 54.840 -0.128 0.000 1.004 5 L CB -0.171 41.772 42.059 -0.194 0.000 1.402 5 L HN 0.741 nan 8.230 nan 0.000 0.577 6 W N -0.248 121.047 121.300 -0.008 0.000 3.047 6 W HA 0.156 4.815 4.660 -0.000 0.000 0.250 6 W C 0.787 177.301 176.519 -0.008 0.000 1.314 6 W CA -0.043 57.298 57.345 -0.008 0.000 1.540 6 W CB 0.284 29.742 29.460 -0.004 0.000 1.127 6 W HN 0.116 nan 8.180 nan 0.000 0.679 7 Q N 0.202 120.104 119.800 0.170 0.000 2.359 7 Q HA 0.283 4.624 4.340 0.001 0.000 0.274 7 Q C -0.142 175.886 176.000 0.047 0.000 1.074 7 Q CA -1.010 54.851 55.803 0.098 0.000 0.810 7 Q CB 1.898 30.694 28.738 0.096 0.000 1.342 7 Q HN -0.001 nan 8.270 nan 0.000 0.427 8 R N 2.628 123.143 120.500 0.025 0.000 2.481 8 R HA -0.026 4.315 4.340 0.001 0.000 0.291 8 R C -1.813 174.493 176.300 0.010 0.000 0.934 8 R CA -0.449 55.654 56.100 0.006 0.000 1.116 8 R CB -0.143 30.159 30.300 0.003 0.000 0.895 8 R HN 0.244 nan 8.270 nan 0.000 0.410 9 P HA 0.012 nan 4.420 nan 0.000 0.249 9 P C -0.646 176.654 177.300 0.001 0.000 1.737 9 P CA -0.011 63.091 63.100 0.004 0.000 1.128 9 P CB 0.204 31.899 31.700 -0.007 0.000 1.942 10 L N 3.985 125.212 121.223 0.006 0.000 2.290 10 L HA 0.261 4.602 4.340 0.001 0.000 0.284 10 L C 1.030 177.903 176.870 0.005 0.000 1.078 10 L CA -0.394 54.448 54.840 0.004 0.000 0.815 10 L CB 1.088 43.151 42.059 0.006 0.000 1.162 10 L HN 0.132 nan 8.230 nan 0.000 0.435 11 V N 0.806 120.720 119.914 0.001 0.000 3.181 11 V HA 0.765 4.885 4.120 0.001 0.000 0.314 11 V C 0.040 176.138 176.094 0.005 0.000 1.173 11 V CA -0.706 61.596 62.300 0.004 0.000 1.052 11 V CB 1.944 33.766 31.823 -0.002 0.000 1.123 11 V HN 0.687 nan 8.190 nan 0.000 0.454 12 T N 2.811 117.372 114.554 0.011 0.000 2.786 12 T HA 0.731 5.082 4.350 0.001 0.000 0.283 12 T C -0.279 174.429 174.700 0.013 0.000 0.992 12 T CA -0.072 62.034 62.100 0.011 0.000 0.954 12 T CB 0.632 69.508 68.868 0.013 0.000 0.934 12 T HN 0.868 nan 8.240 nan 0.000 0.440 13 I N 0.020 120.593 120.570 0.006 0.000 2.910 13 I HA 0.766 4.936 4.170 0.001 0.000 0.310 13 I C -0.494 175.624 176.117 0.002 0.000 1.043 13 I CA -1.176 60.128 61.300 0.007 0.000 1.053 13 I CB 2.018 40.018 38.000 0.000 0.000 1.242 13 I HN 0.347 nan 8.210 nan 0.000 0.452 14 K N 5.131 125.532 120.400 0.002 0.000 2.579 14 K HA 0.600 4.921 4.320 0.001 0.000 0.250 14 K C -2.017 174.577 176.600 -0.010 0.000 0.952 14 K CA -0.558 55.727 56.287 -0.004 0.000 0.857 14 K CB 1.909 34.409 32.500 -0.000 0.000 1.123 14 K HN 0.873 nan 8.250 nan 0.000 0.433 15 I N 2.603 123.160 120.570 -0.021 0.000 2.545 15 I HA 0.420 4.591 4.170 0.001 0.000 0.292 15 I C 0.504 176.594 176.117 -0.045 0.000 1.040 15 I CA 0.119 61.399 61.300 -0.033 0.000 1.068 15 I CB 1.727 39.701 38.000 -0.043 0.000 1.251 15 I HN 0.913 nan 8.210 nan 0.000 0.424 16 G N 4.619 113.391 108.800 -0.047 0.000 2.283 16 G HA2 -0.176 3.785 3.960 0.001 0.000 0.280 16 G HA3 -0.176 3.785 3.960 0.001 0.000 0.280 16 G C 0.977 175.856 174.900 -0.035 0.000 1.029 16 G CA 0.420 45.489 45.100 -0.051 0.000 0.840 16 G HN 2.060 nan 8.290 nan 0.000 0.505 17 G N -2.079 106.706 108.800 -0.024 0.000 2.160 17 G HA2 -0.193 3.768 3.960 0.001 0.000 0.251 17 G HA3 -0.193 3.768 3.960 0.001 0.000 0.251 17 G C 0.116 175.005 174.900 -0.018 0.000 1.008 17 G CA 1.241 46.330 45.100 -0.017 0.000 0.724 17 G HN 1.235 nan 8.290 nan 0.000 0.514 18 Q N -1.053 118.734 119.800 -0.022 0.000 2.387 18 Q HA 0.750 5.091 4.340 0.001 0.000 0.273 18 Q C -0.022 175.967 176.000 -0.017 0.000 1.089 18 Q CA -0.942 54.849 55.803 -0.021 0.000 0.824 18 Q CB 2.025 30.746 28.738 -0.029 0.000 1.367 18 Q HN 0.269 nan 8.270 nan 0.000 0.443 19 L N 1.690 122.904 121.223 -0.014 0.000 2.295 19 L HA 0.609 4.949 4.340 0.001 0.000 0.285 19 L C -0.352 176.510 176.870 -0.012 0.000 1.035 19 L CA -0.499 54.335 54.840 -0.010 0.000 0.806 19 L CB 1.073 43.129 42.059 -0.006 0.000 1.214 19 L HN 0.501 nan 8.230 nan 0.000 0.426 20 K N 1.776 122.170 120.400 -0.011 0.000 2.469 20 K HA 0.521 4.842 4.320 0.001 0.000 0.268 20 K C -1.238 175.357 176.600 -0.008 0.000 1.027 20 K CA -0.920 55.359 56.287 -0.012 0.000 0.893 20 K CB 2.479 34.968 32.500 -0.018 0.000 1.460 20 K HN 0.438 nan 8.250 nan 0.000 0.449 21 E N 0.776 120.971 120.200 -0.008 0.000 2.145 21 E HA 0.447 4.798 4.350 0.001 0.000 0.262 21 E C -1.382 175.213 176.600 -0.008 0.000 0.883 21 E CA -0.608 55.789 56.400 -0.006 0.000 0.748 21 E CB 1.860 31.558 29.700 -0.004 0.000 1.140 21 E HN 0.564 nan 8.360 nan 0.000 0.417 22 A N 3.036 125.852 122.820 -0.008 0.000 2.299 22 A HA 0.597 4.918 4.320 0.001 0.000 0.332 22 A C -1.016 176.562 177.584 -0.009 0.000 1.131 22 A CA -0.673 51.358 52.037 -0.010 0.000 0.844 22 A CB 0.880 19.874 19.000 -0.010 0.000 1.251 22 A HN 0.522 nan 8.150 nan 0.000 0.486 23 L N 1.023 122.239 121.223 -0.011 0.000 2.289 23 L HA 0.456 4.797 4.340 0.001 0.000 0.285 23 L C -0.518 176.343 176.870 -0.015 0.000 1.049 23 L CA -0.208 54.625 54.840 -0.012 0.000 0.804 23 L CB 0.827 42.878 42.059 -0.013 0.000 1.195 23 L HN 0.601 nan 8.230 nan 0.000 0.428 24 L N 4.609 125.822 121.223 -0.017 0.000 2.369 24 L HA 0.222 4.562 4.340 0.001 0.000 0.279 24 L C -0.626 176.231 176.870 -0.022 0.000 1.108 24 L CA 0.035 54.862 54.840 -0.021 0.000 0.852 24 L CB 0.431 42.475 42.059 -0.024 0.000 1.169 24 L HN 0.604 nan 8.230 nan 0.000 0.452 25 D N 1.436 121.824 120.400 -0.020 0.000 2.462 25 D HA 0.151 4.792 4.640 0.001 0.000 0.245 25 D C 1.085 177.374 176.300 -0.019 0.000 1.122 25 D CA -0.312 53.676 54.000 -0.020 0.000 0.864 25 D CB 1.534 42.325 40.800 -0.016 0.000 1.098 25 D HN 0.574 nan 8.370 nan 0.000 0.541 26 T N -0.288 114.252 114.554 -0.023 0.000 2.857 26 T HA -0.016 4.334 4.350 0.001 0.000 0.266 26 T C 1.894 176.583 174.700 -0.018 0.000 1.048 26 T CA 0.766 62.854 62.100 -0.020 0.000 1.139 26 T CB -0.191 68.662 68.868 -0.027 0.000 0.874 26 T HN 0.316 nan 8.240 nan 0.000 0.455 27 G N 1.217 110.003 108.800 -0.022 0.000 2.776 27 G HA2 0.415 4.375 3.960 0.001 0.000 0.209 27 G HA3 0.415 4.375 3.960 0.001 0.000 0.209 27 G C 0.448 175.342 174.900 -0.011 0.000 1.145 27 G CA 0.145 45.234 45.100 -0.019 0.000 0.791 27 G HN 0.880 nan 8.290 nan 0.000 0.530 28 A N 0.242 123.057 122.820 -0.008 0.000 2.304 28 A HA 0.564 4.884 4.320 0.001 0.000 0.323 28 A C 0.500 178.084 177.584 0.001 0.000 1.195 28 A CA -0.556 51.480 52.037 -0.002 0.000 0.826 28 A CB 1.003 20.002 19.000 -0.003 0.000 1.184 28 A HN 0.061 nan 8.150 nan 0.000 0.496 29 D N 0.687 121.090 120.400 0.006 0.000 2.305 29 D HA 0.044 4.685 4.640 0.001 0.000 0.206 29 D C -0.234 176.073 176.300 0.012 0.000 0.974 29 D CA 1.148 55.153 54.000 0.008 0.000 0.871 29 D CB 0.349 41.156 40.800 0.010 0.000 0.947 29 D HN 0.576 nan 8.370 nan 0.000 0.516 30 D N -0.154 120.254 120.400 0.013 0.000 2.490 30 D HA 0.239 4.879 4.640 0.001 0.000 0.232 30 D C -0.411 175.898 176.300 0.015 0.000 1.053 30 D CA -0.338 53.673 54.000 0.018 0.000 0.914 30 D CB 1.970 42.785 40.800 0.024 0.000 1.431 30 D HN -0.273 nan 8.370 nan 0.000 0.483 31 T N 0.719 115.284 114.554 0.019 0.000 2.749 31 T HA 0.401 4.752 4.350 0.001 0.000 0.295 31 T C 0.023 174.734 174.700 0.018 0.000 0.936 31 T CA -0.413 61.696 62.100 0.015 0.000 1.060 31 T CB 0.652 69.531 68.868 0.018 0.000 0.904 31 T HN 0.040 nan 8.240 nan 0.000 0.500 32 V N 5.602 125.521 119.914 0.009 0.000 2.531 32 V HA 0.517 4.638 4.120 0.001 0.000 0.301 32 V C -0.404 175.687 176.094 -0.005 0.000 1.034 32 V CA -0.896 61.407 62.300 0.006 0.000 0.865 32 V CB 1.532 33.358 31.823 0.004 0.000 0.995 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 3.133 124.350 121.223 -0.010 0.000 2.362 33 L HA 0.593 4.934 4.340 0.001 0.000 0.271 33 L C 0.534 177.385 176.870 -0.032 0.000 1.002 33 L CA -0.720 54.106 54.840 -0.023 0.000 0.818 33 L CB 2.023 44.063 42.059 -0.032 0.000 1.298 33 L HN 0.598 nan 8.230 nan 0.000 0.420 34 E N 0.785 120.965 120.200 -0.033 0.000 2.478 34 E HA -0.090 4.261 4.350 0.001 0.000 0.262 34 E C -0.299 176.272 176.600 -0.048 0.000 1.243 34 E CA -0.104 56.273 56.400 -0.038 0.000 1.039 34 E CB 0.394 30.073 29.700 -0.034 0.000 0.983 34 E HN 0.382 nan 8.360 nan 0.000 0.479 35 E N 1.096 121.265 120.200 -0.051 0.000 2.480 35 E HA 0.031 4.382 4.350 0.001 0.000 0.258 35 E C -0.630 175.933 176.600 -0.061 0.000 0.984 35 E CA 0.705 57.069 56.400 -0.060 0.000 0.930 35 E CB 0.018 29.684 29.700 -0.055 0.000 0.936 35 E HN 0.420 nan 8.360 nan 0.000 0.466 36 M N 1.415 120.969 119.600 -0.077 0.000 2.603 36 M HA 0.374 4.855 4.480 0.001 0.000 0.275 36 M C -0.866 175.373 176.300 -0.102 0.000 1.226 36 M CA -0.842 54.409 55.300 -0.081 0.000 0.870 36 M CB 1.811 34.360 32.600 -0.085 0.000 1.716 36 M HN 0.156 nan 8.290 nan 0.000 0.482 37 S N 2.222 117.870 115.700 -0.086 0.000 2.414 37 S HA 0.603 5.074 4.470 0.001 0.000 0.290 37 S C -1.005 173.519 174.600 -0.126 0.000 1.160 37 S CA -0.438 57.712 58.200 -0.084 0.000 1.069 37 S CB -0.536 62.634 63.200 -0.050 0.000 1.012 37 S HN 0.600 nan 8.310 nan 0.000 0.510 38 L N 7.072 128.185 121.223 -0.184 0.000 2.410 38 L HA 0.568 4.909 4.340 0.001 0.000 0.270 38 L C -1.948 174.824 176.870 -0.163 0.000 0.983 38 L CA -1.833 52.837 54.840 -0.284 0.000 0.822 38 L CB 2.365 44.033 42.059 -0.652 0.000 1.285 38 L HN 0.543 nan 8.230 nan 0.000 0.409 39 P HA 0.553 nan 4.420 nan 0.000 0.276 39 P C -0.096 177.298 177.300 0.157 0.000 1.244 39 P CA 0.101 63.234 63.100 0.055 0.000 0.801 39 P CB 1.667 33.385 31.700 0.030 0.000 1.006 40 G N 0.182 109.106 108.800 0.208 0.000 2.603 40 G HA2 -0.071 3.890 3.960 0.001 0.000 0.686 40 G HA3 -0.071 3.890 3.960 0.001 0.000 0.686 40 G C -0.835 174.262 174.900 0.329 0.000 1.286 40 G CA -0.847 44.398 45.100 0.241 0.000 0.871 40 G HN 0.764 nan 8.290 nan 0.000 0.568 41 R N -0.085 120.526 120.500 0.185 0.000 2.528 41 R HA 0.666 5.007 4.340 0.001 0.000 0.271 41 R C 0.234 176.528 176.300 -0.010 0.000 1.056 41 R CA -0.051 56.072 56.100 0.039 0.000 1.117 41 R CB 0.643 30.898 30.300 -0.075 0.000 1.085 41 R HN 0.962 nan 8.270 nan 0.000 0.530 42 W N 0.858 122.005 121.300 -0.256 0.000 3.003 42 W HA 0.536 5.197 4.660 0.001 0.000 0.362 42 W C -1.417 174.940 176.519 -0.269 0.000 1.213 42 W CA -0.883 56.171 57.345 -0.485 0.000 1.157 42 W CB 0.596 29.440 29.460 -1.027 0.000 1.493 42 W HN 0.293 nan 8.180 nan 0.000 0.589 43 K N 0.552 121.058 120.400 0.178 0.000 2.426 43 K HA 0.507 4.828 4.320 0.001 0.000 0.251 43 K C -2.738 174.105 176.600 0.405 0.000 0.941 43 K CA -1.711 54.646 56.287 0.118 0.000 0.808 43 K CB 2.811 35.324 32.500 0.022 0.000 1.265 43 K HN -0.121 nan 8.250 nan 0.000 0.432 44 P HA 0.220 nan 4.420 nan 0.000 0.278 44 P C -1.405 175.990 177.300 0.157 0.000 1.238 44 P CA -0.436 62.853 63.100 0.314 0.000 0.794 44 P CB 0.840 32.687 31.700 0.244 0.000 0.955 45 K N 1.870 122.344 120.400 0.124 0.000 2.597 45 K HA 0.634 4.955 4.320 0.001 0.000 0.282 45 K C -1.863 174.791 176.600 0.091 0.000 0.975 45 K CA -0.730 55.611 56.287 0.089 0.000 0.867 45 K CB 1.630 34.175 32.500 0.074 0.000 1.465 45 K HN 0.367 nan 8.250 nan 0.000 0.417 46 M N 4.552 124.209 119.600 0.094 0.000 2.395 46 M HA 0.555 5.036 4.480 0.001 0.000 0.307 46 M C -1.210 175.157 176.300 0.112 0.000 1.091 46 M CA -0.817 54.563 55.300 0.134 0.000 0.919 46 M CB 1.653 34.363 32.600 0.183 0.000 1.662 46 M HN 0.629 nan 8.290 nan 0.000 0.440 47 I N 0.258 120.904 120.570 0.126 0.000 2.934 47 I HA 1.056 5.226 4.170 0.001 0.000 0.306 47 I C -0.777 175.420 176.117 0.134 0.000 1.110 47 I CA -0.695 60.663 61.300 0.096 0.000 1.019 47 I CB 2.440 40.477 38.000 0.062 0.000 1.227 47 I HN 0.676 nan 8.210 nan 0.000 0.434 48 G N 1.337 110.199 108.800 0.104 0.000 2.605 48 G HA2 0.829 4.790 3.960 0.001 0.000 0.296 48 G HA3 0.829 4.790 3.960 0.001 0.000 0.296 48 G C -0.961 173.981 174.900 0.069 0.000 1.304 48 G CA -0.511 44.662 45.100 0.122 0.000 0.941 48 G HN 1.179 nan 8.290 nan 0.000 0.475 49 G N -0.996 107.842 108.800 0.064 0.000 2.664 49 G HA2 0.464 4.425 3.960 0.001 0.000 0.303 49 G HA3 0.464 4.425 3.960 0.001 0.000 0.303 49 G C -0.710 174.210 174.900 0.034 0.000 1.243 49 G CA -0.939 44.182 45.100 0.036 0.000 0.826 49 G HN 0.709 nan 8.290 nan 0.000 0.498 50 I N 1.540 122.121 120.570 0.018 0.000 2.815 50 I HA 0.218 4.389 4.170 0.001 0.000 0.291 50 I C 1.761 177.889 176.117 0.019 0.000 1.209 50 I CA 2.201 63.509 61.300 0.015 0.000 1.431 50 I CB 0.745 38.747 38.000 0.004 0.000 1.351 50 I HN 1.343 nan 8.210 nan 0.000 0.585 51 G N 3.677 112.490 108.800 0.022 0.000 2.284 51 G HA2 -0.155 3.806 3.960 0.001 0.000 0.261 51 G HA3 -0.155 3.806 3.960 0.001 0.000 0.261 51 G C 0.500 175.426 174.900 0.043 0.000 0.997 51 G CA 0.181 45.294 45.100 0.022 0.000 0.621 51 G HN 1.528 nan 8.290 nan 0.000 0.534 52 G N -1.198 107.646 108.800 0.074 0.000 2.291 52 G HA2 0.588 4.549 3.960 0.001 0.000 0.249 52 G HA3 0.588 4.549 3.960 0.001 0.000 0.249 52 G C -0.504 174.530 174.900 0.222 0.000 1.340 52 G CA 0.062 45.257 45.100 0.157 0.000 1.017 52 G HN 1.782 nan 8.290 nan 0.000 0.470 53 F N 0.065 120.014 119.950 -0.002 0.000 2.611 53 F HA 0.920 5.447 4.527 0.001 0.000 0.324 53 F C -0.246 175.553 175.800 -0.002 0.000 1.061 53 F CA -1.773 56.226 58.000 -0.001 0.000 0.954 53 F CB 1.546 40.546 39.000 0.001 0.000 1.301 53 F HN 0.900 nan 8.300 nan 0.000 0.482 54 I N -0.231 120.308 120.570 -0.051 0.000 2.722 54 I HA 0.636 4.807 4.170 0.001 0.000 0.295 54 I C -1.385 174.725 176.117 -0.013 0.000 1.161 54 I CA -1.191 60.010 61.300 -0.164 0.000 1.032 54 I CB 2.271 40.212 38.000 -0.098 0.000 1.244 54 I HN 0.654 nan 8.210 nan 0.000 0.421 55 K N 5.128 125.504 120.400 -0.040 0.000 2.276 55 K HA 0.643 4.964 4.320 0.001 0.000 0.285 55 K C -0.735 175.863 176.600 -0.003 0.000 1.062 55 K CA -0.359 55.949 56.287 0.034 0.000 0.918 55 K CB 1.128 33.652 32.500 0.039 0.000 1.055 55 K HN 0.667 nan 8.250 nan 0.000 0.477 56 V N 0.785 120.707 119.914 0.013 0.000 3.155 56 V HA 0.672 4.793 4.120 0.001 0.000 0.313 56 V C -0.584 175.489 176.094 -0.035 0.000 1.162 56 V CA -1.179 61.107 62.300 -0.023 0.000 1.048 56 V CB 1.838 33.659 31.823 -0.002 0.000 1.092 56 V HN 0.727 nan 8.190 nan 0.000 0.447 57 R N 0.767 121.204 120.500 -0.105 0.000 2.540 57 R HA 0.541 4.881 4.340 0.001 0.000 0.287 57 R C -0.733 175.551 176.300 -0.027 0.000 0.980 57 R CA -0.532 55.462 56.100 -0.176 0.000 0.966 57 R CB 1.679 31.618 30.300 -0.602 0.000 1.106 57 R HN 0.890 nan 8.270 nan 0.000 0.480 58 Q N 2.528 122.329 119.800 0.002 0.000 2.322 58 Q HA 0.286 4.626 4.340 0.001 0.000 0.265 58 Q C -1.688 174.242 176.000 -0.117 0.000 0.985 58 Q CA -0.558 55.256 55.803 0.019 0.000 0.849 58 Q CB 1.101 29.871 28.738 0.053 0.000 1.274 58 Q HN 0.534 nan 8.270 nan 0.000 0.449 59 Y N 2.103 122.467 120.300 0.107 0.000 2.376 59 Y HA 0.373 4.924 4.550 0.001 0.000 0.340 59 Y C -0.413 175.530 175.900 0.071 0.000 0.965 59 Y CA -0.718 57.446 58.100 0.106 0.000 1.078 59 Y CB 1.780 40.286 38.460 0.077 0.000 1.193 59 Y HN 0.587 nan 8.280 nan 0.000 0.452 60 D N 2.043 122.557 120.400 0.189 0.000 2.340 60 D HA 0.178 4.818 4.640 0.001 0.000 0.243 60 D C -0.257 176.112 176.300 0.115 0.000 0.988 60 D CA -0.456 53.617 54.000 0.122 0.000 0.959 60 D CB 1.503 42.348 40.800 0.075 0.000 1.226 60 D HN 0.451 nan 8.370 nan 0.000 0.509 61 Q N 0.279 120.127 119.800 0.081 0.000 2.457 61 Q HA -0.213 4.128 4.340 0.001 0.000 0.283 61 Q C -0.378 175.663 176.000 0.070 0.000 1.234 61 Q CA 0.483 56.326 55.803 0.066 0.000 0.877 61 Q CB -1.477 27.295 28.738 0.058 0.000 1.250 61 Q HN 0.615 nan 8.270 nan 0.000 0.481 62 I N -1.555 119.060 120.570 0.074 0.000 2.354 62 I HA 0.419 4.590 4.170 0.001 0.000 0.292 62 I C 0.061 176.196 176.117 0.030 0.000 0.989 62 I CA -1.124 60.208 61.300 0.053 0.000 1.188 62 I CB 0.862 38.891 38.000 0.048 0.000 1.342 62 I HN 0.113 nan 8.210 nan 0.000 0.457 63 L N 8.744 129.979 121.223 0.020 0.000 2.499 63 L HA 0.429 4.769 4.340 0.001 0.000 0.273 63 L C -0.672 176.202 176.870 0.007 0.000 1.195 63 L CA 0.694 55.543 54.840 0.016 0.000 0.882 63 L CB 0.493 42.560 42.059 0.013 0.000 1.133 63 L HN 0.759 nan 8.230 nan 0.000 0.483 64 I N 3.828 124.405 120.570 0.013 0.000 2.752 64 I HA 0.405 4.575 4.170 0.001 0.000 0.295 64 I C -1.296 174.833 176.117 0.020 0.000 1.219 64 I CA -0.504 60.802 61.300 0.009 0.000 1.030 64 I CB 1.876 39.880 38.000 0.006 0.000 1.259 64 I HN 0.668 nan 8.210 nan 0.000 0.423 65 E N 7.102 127.314 120.200 0.020 0.000 2.158 65 E HA 0.517 4.868 4.350 0.001 0.000 0.271 65 E C -1.252 175.370 176.600 0.038 0.000 0.911 65 E CA -0.721 55.701 56.400 0.036 0.000 0.767 65 E CB 2.375 32.093 29.700 0.032 0.000 1.120 65 E HN 0.460 nan 8.360 nan 0.000 0.405 66 I N 2.688 123.292 120.570 0.057 0.000 2.354 66 I HA 0.106 4.277 4.170 0.001 0.000 0.286 66 I C 0.303 176.464 176.117 0.073 0.000 1.007 66 I CA -0.621 60.701 61.300 0.036 0.000 1.167 66 I CB 1.352 39.351 38.000 -0.001 0.000 1.320 66 I HN 0.733 nan 8.210 nan 0.000 0.458 67 C N 5.811 125.148 119.300 0.063 0.000 3.989 67 C HA -0.216 4.245 4.460 0.001 0.000 0.297 67 C C 1.587 176.695 174.990 0.196 0.000 1.435 67 C CA 0.931 60.004 59.018 0.091 0.000 2.040 67 C CB -2.243 25.530 27.740 0.054 0.000 1.308 67 C HN 1.299 nan 8.230 nan 0.000 0.704 68 G N -0.684 108.212 108.800 0.160 0.000 2.313 68 G HA2 -0.172 3.788 3.960 0.001 0.000 0.215 68 G HA3 -0.172 3.788 3.960 0.001 0.000 0.215 68 G C -0.300 174.647 174.900 0.079 0.000 1.023 68 G CA 0.372 45.539 45.100 0.112 0.000 0.626 68 G HN 1.013 nan 8.290 nan 0.000 0.503 69 H N 2.292 121.365 119.070 0.005 0.000 2.620 69 H HA 0.608 5.164 4.556 0.000 0.000 0.313 69 H C 0.681 176.012 175.328 0.005 0.000 1.075 69 H CA 0.003 56.054 56.048 0.006 0.000 1.397 69 H CB 0.822 30.589 29.762 0.007 0.000 1.446 69 H HN 0.356 nan 8.280 nan 0.000 0.493 70 K N 1.636 122.093 120.400 0.095 0.000 2.168 70 K HA 0.712 5.032 4.320 0.001 0.000 0.258 70 K C -0.356 176.282 176.600 0.065 0.000 1.010 70 K CA -0.562 55.761 56.287 0.060 0.000 0.929 70 K CB 1.064 33.582 32.500 0.031 0.000 0.998 70 K HN 0.721 nan 8.250 nan 0.000 0.479 71 A N 1.852 124.699 122.820 0.045 0.000 2.594 71 A HA 0.507 4.828 4.320 0.001 0.000 0.296 71 A C -1.636 175.967 177.584 0.031 0.000 1.056 71 A CA -0.698 51.362 52.037 0.039 0.000 0.693 71 A CB 1.033 20.056 19.000 0.039 0.000 1.278 71 A HN 0.667 nan 8.150 nan 0.000 0.408 72 I N 1.823 122.411 120.570 0.030 0.000 2.439 72 I HA 0.648 4.818 4.170 0.001 0.000 0.285 72 I C 0.464 176.601 176.117 0.033 0.000 1.021 72 I CA 0.190 61.508 61.300 0.030 0.000 1.091 72 I CB 1.706 39.724 38.000 0.029 0.000 1.242 72 I HN 1.016 nan 8.210 nan 0.000 0.439 73 G N 3.682 112.504 108.800 0.038 0.000 2.871 73 G HA2 0.376 4.337 3.960 0.001 0.000 0.282 73 G HA3 0.376 4.337 3.960 0.001 0.000 0.282 73 G C -1.273 173.661 174.900 0.056 0.000 1.212 73 G CA -0.238 44.887 45.100 0.041 0.000 0.812 73 G HN 0.281 nan 8.290 nan 0.000 0.547 74 T N 0.905 115.493 114.554 0.057 0.000 2.770 74 T HA 0.551 4.901 4.350 0.001 0.000 0.297 74 T C -0.424 174.324 174.700 0.081 0.000 0.997 74 T CA -0.104 62.043 62.100 0.077 0.000 0.949 74 T CB 1.146 70.053 68.868 0.065 0.000 0.941 74 T HN 0.378 nan 8.240 nan 0.000 0.457 75 V N 5.603 125.585 119.914 0.113 0.000 2.483 75 V HA 0.489 4.610 4.120 0.001 0.000 0.295 75 V C -0.152 176.032 176.094 0.149 0.000 1.035 75 V CA -0.897 61.461 62.300 0.097 0.000 0.896 75 V CB 1.508 33.365 31.823 0.056 0.000 0.986 75 V HN 0.723 nan 8.190 nan 0.000 0.447 76 L N 5.298 126.580 121.223 0.098 0.000 2.298 76 L HA 0.581 4.922 4.340 0.001 0.000 0.284 76 L C -0.563 176.345 176.870 0.064 0.000 1.013 76 L CA -0.683 54.215 54.840 0.097 0.000 0.824 76 L CB 1.653 43.748 42.059 0.060 0.000 1.221 76 L HN 0.357 nan 8.230 nan 0.000 0.418 77 V N 2.204 122.166 119.914 0.079 0.000 2.481 77 V HA 0.935 5.055 4.120 0.001 0.000 0.286 77 V C 0.598 176.670 176.094 -0.036 0.000 1.042 77 V CA -0.236 62.069 62.300 0.009 0.000 0.928 77 V CB 1.135 32.958 31.823 -0.000 0.000 0.986 77 V HN 0.978 nan 8.190 nan 0.000 0.462 78 G N 4.366 113.139 108.800 -0.045 0.000 2.322 78 G HA2 0.391 4.352 3.960 0.001 0.000 0.295 78 G HA3 0.391 4.352 3.960 0.001 0.000 0.295 78 G C -3.039 171.831 174.900 -0.051 0.000 1.369 78 G CA -0.592 44.474 45.100 -0.057 0.000 0.821 78 G HN 0.428 nan 8.290 nan 0.000 0.536 79 P HA 0.077 nan 4.420 nan 0.000 0.272 79 P C 0.460 177.731 177.300 -0.048 0.000 1.542 79 P CA 0.645 63.712 63.100 -0.056 0.000 0.846 79 P CB -0.604 31.055 31.700 -0.068 0.000 1.782 80 T N 1.351 115.882 114.554 -0.038 0.000 2.889 80 T HA 0.258 4.609 4.350 0.001 0.000 0.291 80 T C -1.009 173.673 174.700 -0.029 0.000 0.995 80 T CA -2.081 60.001 62.100 -0.031 0.000 1.092 80 T CB 0.833 69.688 68.868 -0.022 0.000 0.954 80 T HN 0.016 nan 8.240 nan 0.000 0.506 81 P HA 0.008 nan 4.420 nan 0.000 0.220 81 P C 0.493 177.781 177.300 -0.020 0.000 1.148 81 P CA 0.858 63.944 63.100 -0.024 0.000 0.803 81 P CB -0.096 31.591 31.700 -0.022 0.000 0.782 82 V N -3.895 116.008 119.914 -0.019 0.000 3.206 82 V HA 0.555 4.676 4.120 0.001 0.000 0.305 82 V C -1.089 174.995 176.094 -0.017 0.000 1.257 82 V CA -1.358 60.931 62.300 -0.017 0.000 1.057 82 V CB 1.901 33.716 31.823 -0.014 0.000 1.075 82 V HN -0.242 nan 8.190 nan 0.000 0.443 83 N N 1.573 120.263 118.700 -0.016 0.000 2.530 83 N HA 0.627 5.368 4.740 0.001 0.000 0.273 83 N C -0.843 174.660 175.510 -0.013 0.000 1.173 83 N CA 0.121 53.162 53.050 -0.015 0.000 0.967 83 N CB 1.192 39.669 38.487 -0.016 0.000 1.109 83 N HN 0.740 nan 8.380 nan 0.000 0.453 84 I N 2.498 123.061 120.570 -0.011 0.000 2.533 84 I HA 0.316 4.487 4.170 0.001 0.000 0.290 84 I C -0.563 175.550 176.117 -0.007 0.000 1.056 84 I CA -0.671 60.623 61.300 -0.009 0.000 1.057 84 I CB 2.025 40.021 38.000 -0.007 0.000 1.240 84 I HN 0.158 nan 8.210 nan 0.000 0.423 85 I N 4.935 125.500 120.570 -0.009 0.000 2.339 85 I HA 0.448 4.619 4.170 0.001 0.000 0.290 85 I C 0.686 176.799 176.117 -0.007 0.000 0.994 85 I CA -0.092 61.204 61.300 -0.007 0.000 1.191 85 I CB 0.970 38.962 38.000 -0.013 0.000 1.343 85 I HN 0.614 nan 8.210 nan 0.000 0.458 86 G N 5.100 113.899 108.800 -0.001 0.000 2.521 86 G HA2 0.413 4.374 3.960 0.001 0.000 0.323 86 G HA3 0.413 4.374 3.960 0.001 0.000 0.323 86 G C 0.815 175.714 174.900 -0.000 0.000 1.211 86 G CA -0.597 44.503 45.100 -0.000 0.000 0.979 86 G HN 0.602 nan 8.290 nan 0.000 0.490 87 R N 0.151 120.651 120.500 0.000 0.000 2.185 87 R HA -0.189 4.152 4.340 0.001 0.000 0.247 87 R C 2.340 178.644 176.300 0.005 0.000 1.159 87 R CA 1.610 57.711 56.100 0.001 0.000 0.988 87 R CB -0.135 30.166 30.300 0.003 0.000 0.871 87 R HN 0.728 nan 8.270 nan 0.000 0.458 88 N N 0.796 119.502 118.700 0.009 0.000 2.289 88 N HA -0.183 4.557 4.740 0.001 0.000 0.184 88 N C 1.423 176.941 175.510 0.013 0.000 1.016 88 N CA 1.400 54.458 53.050 0.013 0.000 0.872 88 N CB -0.041 38.457 38.487 0.019 0.000 0.973 88 N HN 0.174 nan 8.380 nan 0.000 0.433 89 L N 0.573 121.802 121.223 0.009 0.000 2.349 89 L HA 0.299 4.640 4.340 0.001 0.000 0.200 89 L C 2.509 179.377 176.870 -0.003 0.000 1.064 89 L CA 0.370 55.214 54.840 0.007 0.000 0.821 89 L CB -0.755 41.307 42.059 0.006 0.000 1.027 89 L HN 0.005 nan 8.230 nan 0.000 0.476 90 L N -0.711 120.506 121.223 -0.009 0.000 2.197 90 L HA -0.312 4.028 4.340 0.001 0.000 0.215 90 L C 2.267 179.128 176.870 -0.015 0.000 1.095 90 L CA 1.562 56.390 54.840 -0.020 0.000 0.764 90 L CB -0.806 41.243 42.059 -0.018 0.000 0.897 90 L HN 0.318 nan 8.230 nan 0.000 0.436 91 T N -1.291 113.261 114.554 -0.003 0.000 2.821 91 T HA -0.190 4.161 4.350 0.001 0.000 0.267 91 T C 1.886 176.590 174.700 0.007 0.000 1.046 91 T CA 1.119 63.221 62.100 0.003 0.000 1.139 91 T CB -0.032 68.841 68.868 0.008 0.000 0.871 91 T HN 0.403 nan 8.240 nan 0.000 0.454 92 Q N 0.397 120.203 119.800 0.010 0.000 2.167 92 Q HA 0.011 4.352 4.340 0.001 0.000 0.202 92 Q C 2.024 178.041 176.000 0.028 0.000 0.970 92 Q CA 0.927 56.742 55.803 0.020 0.000 0.855 92 Q CB -0.221 28.532 28.738 0.024 0.000 0.911 92 Q HN 0.690 nan 8.270 nan 0.000 0.438 93 I N -3.662 116.910 120.570 0.005 0.000 3.855 93 I HA 0.369 4.540 4.170 0.001 0.000 0.327 93 I C 0.639 176.742 176.117 -0.024 0.000 1.359 93 I CA 0.147 61.442 61.300 -0.008 0.000 1.142 93 I CB -0.279 37.640 38.000 -0.135 0.000 1.041 93 I HN 0.048 nan 8.210 nan 0.000 0.403 94 G N 1.765 110.565 108.800 -0.000 0.000 2.338 94 G HA2 -0.310 3.651 3.960 0.001 0.000 0.296 94 G HA3 -0.310 3.651 3.960 0.001 0.000 0.296 94 G C 0.102 174.993 174.900 -0.016 0.000 1.040 94 G CA 0.259 45.361 45.100 0.004 0.000 1.004 94 G HN 0.638 nan 8.290 nan 0.000 0.509 95 C N 0.978 120.260 119.300 -0.030 0.000 2.466 95 C HA 0.952 5.413 4.460 0.001 0.000 0.379 95 C C 0.978 175.963 174.990 -0.008 0.000 1.251 95 C CA 0.728 59.727 59.018 -0.032 0.000 2.263 95 C CB 0.696 28.408 27.740 -0.047 0.000 2.511 95 C HN 1.367 nan 8.230 nan 0.000 0.573 96 T N 3.665 118.221 114.554 0.002 0.000 2.853 96 T HA 0.526 4.877 4.350 0.001 0.000 0.311 96 T C -1.087 173.633 174.700 0.034 0.000 1.307 96 T CA -0.750 61.362 62.100 0.019 0.000 1.019 96 T CB 0.651 69.533 68.868 0.024 0.000 1.264 96 T HN 0.640 nan 8.240 nan 0.000 0.497 97 L N 1.855 123.111 121.223 0.056 0.000 2.343 97 L HA 0.672 5.013 4.340 0.001 0.000 0.275 97 L C -0.361 176.601 176.870 0.153 0.000 1.056 97 L CA -0.812 54.083 54.840 0.091 0.000 0.804 97 L CB 1.229 43.341 42.059 0.088 0.000 1.203 97 L HN 0.803 nan 8.230 nan 0.000 0.440 98 N N 2.089 120.916 118.700 0.212 0.000 2.367 98 N HA 0.756 5.497 4.740 0.001 0.000 0.278 98 N C -1.315 174.411 175.510 0.359 0.000 1.117 98 N CA -0.534 52.638 53.050 0.204 0.000 0.867 98 N CB 2.241 40.780 38.487 0.088 0.000 1.649 98 N HN 0.454 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.948 119.950 -0.003 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 99 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574