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 1vik_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 0.536 120.349 119.800 0.022 0.000 2.347 2 Q HA 0.509 4.858 4.340 0.015 0.000 0.265 2 Q C -0.863 175.153 176.000 0.026 0.000 1.024 2 Q CA -0.465 55.352 55.803 0.023 0.000 0.731 2 Q CB 1.634 30.392 28.738 0.033 0.000 1.245 2 Q HN 0.311 nan 8.270 nan 0.000 0.472 3 I N 2.477 123.055 120.570 0.014 0.000 2.331 3 I HA 0.186 4.365 4.170 0.015 0.000 0.292 3 I C 0.907 177.031 176.117 0.011 0.000 0.998 3 I CA -0.097 61.212 61.300 0.014 0.000 1.267 3 I CB 1.587 39.586 38.000 -0.002 0.000 1.386 3 I HN 0.476 nan 8.210 nan 0.000 0.476 4 T N 3.893 118.469 114.554 0.037 0.000 2.912 4 T HA 0.556 4.915 4.350 0.015 0.000 0.280 4 T C 0.323 174.984 174.700 -0.067 0.000 0.989 4 T CA -0.733 61.376 62.100 0.015 0.000 0.995 4 T CB 1.090 70.053 68.868 0.157 0.000 1.077 4 T HN 0.449 nan 8.240 nan 0.000 0.531 5 L N 0.286 121.353 121.223 -0.259 0.000 3.017 5 L HA 0.342 4.691 4.340 0.015 0.000 0.255 5 L C 0.896 177.523 176.870 -0.406 0.000 1.247 5 L CA -0.659 54.004 54.840 -0.295 0.000 1.038 5 L CB -0.377 41.507 42.059 -0.292 0.000 1.380 5 L HN 0.750 nan 8.230 nan 0.000 0.548 6 W N 0.611 121.905 121.300 -0.009 0.000 2.402 6 W HA -0.038 4.631 4.660 0.015 0.000 0.286 6 W C 1.197 177.709 176.519 -0.011 0.000 1.221 6 W CA 0.461 57.801 57.345 -0.009 0.000 1.257 6 W CB 0.101 29.557 29.460 -0.006 0.000 1.120 6 W HN 0.228 nan 8.180 nan 0.000 0.551 7 Q N -0.280 119.595 119.800 0.125 0.000 2.458 7 Q HA 0.437 4.786 4.340 0.015 0.000 0.282 7 Q C -0.551 175.459 176.000 0.016 0.000 1.106 7 Q CA -1.371 54.475 55.803 0.071 0.000 0.814 7 Q CB 1.422 30.211 28.738 0.083 0.000 1.425 7 Q HN -0.133 nan 8.270 nan 0.000 0.437 8 R N 2.043 122.546 120.500 0.005 0.000 2.537 8 R HA 0.030 4.379 4.340 0.015 0.000 0.281 8 R C -1.871 174.424 176.300 -0.009 0.000 0.988 8 R CA -0.641 55.452 56.100 -0.012 0.000 1.077 8 R CB -0.072 30.222 30.300 -0.010 0.000 0.932 8 R HN 0.295 nan 8.270 nan 0.000 0.409 9 P HA 0.010 nan 4.420 nan 0.000 0.241 9 P C -0.717 176.574 177.300 -0.015 0.000 1.760 9 P CA 0.287 63.376 63.100 -0.018 0.000 1.081 9 P CB 0.058 31.739 31.700 -0.031 0.000 1.975 10 L N 2.498 123.717 121.223 -0.007 0.000 2.350 10 L HA 0.456 4.804 4.340 0.015 0.000 0.275 10 L C 0.895 177.762 176.870 -0.005 0.000 1.099 10 L CA -0.626 54.209 54.840 -0.007 0.000 0.808 10 L CB 1.379 43.435 42.059 -0.004 0.000 1.149 10 L HN 0.114 nan 8.230 nan 0.000 0.442 11 V N -0.865 119.045 119.914 -0.007 0.000 3.130 11 V HA 0.574 4.703 4.120 0.015 0.000 0.310 11 V C -0.292 175.800 176.094 -0.003 0.000 1.158 11 V CA -0.619 61.679 62.300 -0.004 0.000 1.029 11 V CB 1.958 33.776 31.823 -0.008 0.000 1.057 11 V HN 0.619 nan 8.190 nan 0.000 0.436 12 T N 3.748 118.303 114.554 0.002 0.000 2.845 12 T HA 0.751 5.109 4.350 0.015 0.000 0.288 12 T C -0.133 174.570 174.700 0.004 0.000 0.980 12 T CA 0.133 62.235 62.100 0.002 0.000 1.071 12 T CB 0.531 69.402 68.868 0.006 0.000 0.941 12 T HN 0.960 nan 8.240 nan 0.000 0.487 13 I N -0.156 120.414 120.570 0.001 0.000 3.145 13 I HA 0.750 4.928 4.170 0.015 0.000 0.313 13 I C -0.900 175.217 176.117 0.001 0.000 1.122 13 I CA -1.256 60.046 61.300 0.004 0.000 0.987 13 I CB 2.201 40.199 38.000 -0.003 0.000 1.236 13 I HN 0.240 nan 8.210 nan 0.000 0.453 14 K N 3.012 123.414 120.400 0.003 0.000 2.397 14 K HA 0.698 5.027 4.320 0.015 0.000 0.253 14 K C -1.644 174.952 176.600 -0.006 0.000 0.932 14 K CA -0.680 55.607 56.287 -0.001 0.000 0.795 14 K CB 2.723 35.225 32.500 0.003 0.000 1.159 14 K HN 0.697 nan 8.250 nan 0.000 0.424 15 I N 0.186 120.748 120.570 -0.014 0.000 2.656 15 I HA 0.307 4.486 4.170 0.015 0.000 0.292 15 I C 0.241 176.344 176.117 -0.024 0.000 1.144 15 I CA -0.006 61.281 61.300 -0.022 0.000 1.038 15 I CB 1.861 39.842 38.000 -0.032 0.000 1.244 15 I HN 0.814 nan 8.210 nan 0.000 0.420 16 G N 4.940 113.727 108.800 -0.023 0.000 2.395 16 G HA2 -0.120 3.849 3.960 0.015 0.000 0.300 16 G HA3 -0.120 3.849 3.960 0.015 0.000 0.300 16 G C 1.030 175.921 174.900 -0.015 0.000 0.998 16 G CA 0.654 45.742 45.100 -0.020 0.000 1.046 16 G HN 2.082 nan 8.290 nan 0.000 0.513 17 G N -1.878 106.915 108.800 -0.011 0.000 2.189 17 G HA2 -0.300 3.669 3.960 0.015 0.000 0.267 17 G HA3 -0.300 3.669 3.960 0.015 0.000 0.267 17 G C 0.342 175.237 174.900 -0.009 0.000 0.975 17 G CA 1.269 46.364 45.100 -0.008 0.000 0.644 17 G HN 1.121 nan 8.290 nan 0.000 0.537 18 Q N -0.596 119.196 119.800 -0.013 0.000 2.241 18 Q HA 0.707 5.056 4.340 0.015 0.000 0.254 18 Q C 0.224 176.217 176.000 -0.011 0.000 0.917 18 Q CA -0.551 55.244 55.803 -0.014 0.000 0.919 18 Q CB 1.515 30.241 28.738 -0.020 0.000 1.237 18 Q HN 0.363 nan 8.270 nan 0.000 0.434 19 L N 2.894 124.111 121.223 -0.009 0.000 2.275 19 L HA 0.515 4.863 4.340 0.015 0.000 0.288 19 L C -0.300 176.565 176.870 -0.010 0.000 1.046 19 L CA -0.281 54.555 54.840 -0.007 0.000 0.805 19 L CB 0.828 42.885 42.059 -0.004 0.000 1.193 19 L HN 0.472 nan 8.230 nan 0.000 0.426 20 K N 1.929 122.323 120.400 -0.010 0.000 2.466 20 K HA 0.476 4.804 4.320 0.015 0.000 0.260 20 K C -1.267 175.327 176.600 -0.011 0.000 1.011 20 K CA -0.947 55.332 56.287 -0.013 0.000 0.871 20 K CB 2.502 34.990 32.500 -0.019 0.000 1.404 20 K HN 0.357 nan 8.250 nan 0.000 0.450 21 E N 0.459 120.652 120.200 -0.012 0.000 2.231 21 E HA 0.583 4.941 4.350 0.015 0.000 0.277 21 E C -1.491 175.101 176.600 -0.014 0.000 0.999 21 E CA -0.472 55.922 56.400 -0.011 0.000 0.827 21 E CB 1.396 31.090 29.700 -0.010 0.000 1.101 21 E HN 0.583 nan 8.360 nan 0.000 0.393 22 A N 3.477 126.289 122.820 -0.014 0.000 2.515 22 A HA 0.630 4.959 4.320 0.015 0.000 0.296 22 A C -1.850 175.724 177.584 -0.017 0.000 1.094 22 A CA -0.751 51.276 52.037 -0.017 0.000 0.718 22 A CB 1.254 20.244 19.000 -0.017 0.000 1.307 22 A HN 0.540 nan 8.150 nan 0.000 0.408 23 L N 1.365 122.575 121.223 -0.021 0.000 2.298 23 L HA 0.557 4.906 4.340 0.015 0.000 0.284 23 L C -1.032 175.822 176.870 -0.027 0.000 1.013 23 L CA -0.305 54.521 54.840 -0.023 0.000 0.824 23 L CB 1.038 43.082 42.059 -0.025 0.000 1.221 23 L HN 0.596 nan 8.230 nan 0.000 0.418 24 L N 4.755 125.961 121.223 -0.029 0.000 2.407 24 L HA 0.281 4.630 4.340 0.015 0.000 0.282 24 L C -0.305 176.544 176.870 -0.034 0.000 1.110 24 L CA -0.051 54.769 54.840 -0.032 0.000 0.863 24 L CB 0.149 42.186 42.059 -0.036 0.000 1.207 24 L HN 0.559 nan 8.230 nan 0.000 0.454 25 D N 2.428 122.809 120.400 -0.032 0.000 2.472 25 D HA 0.089 4.738 4.640 0.015 0.000 0.234 25 D C 1.278 177.560 176.300 -0.031 0.000 1.088 25 D CA -0.308 53.672 54.000 -0.034 0.000 0.882 25 D CB 1.407 42.188 40.800 -0.033 0.000 1.037 25 D HN 0.588 nan 8.370 nan 0.000 0.520 26 T N -0.347 114.187 114.554 -0.033 0.000 3.113 26 T HA 0.038 4.397 4.350 0.015 0.000 0.263 26 T C 1.499 176.183 174.700 -0.028 0.000 1.143 26 T CA 0.415 62.499 62.100 -0.027 0.000 1.090 26 T CB 0.177 69.028 68.868 -0.027 0.000 0.922 26 T HN 0.282 nan 8.240 nan 0.000 0.521 27 G N 0.257 109.037 108.800 -0.034 0.000 3.233 27 G HA2 0.560 4.528 3.960 0.015 0.000 0.234 27 G HA3 0.560 4.528 3.960 0.015 0.000 0.234 27 G C 0.304 175.183 174.900 -0.035 0.000 1.137 27 G CA -0.043 45.036 45.100 -0.035 0.000 0.763 27 G HN 0.762 nan 8.290 nan 0.000 0.549 28 A N 0.263 123.065 122.820 -0.030 0.000 2.271 28 A HA 0.570 4.899 4.320 0.015 0.000 0.317 28 A C 0.305 177.878 177.584 -0.018 0.000 1.245 28 A CA -0.450 51.570 52.037 -0.028 0.000 0.857 28 A CB 1.050 20.034 19.000 -0.028 0.000 1.175 28 A HN 0.058 nan 8.150 nan 0.000 0.512 29 D N 0.771 121.163 120.400 -0.014 0.000 2.183 29 D HA 0.002 4.651 4.640 0.015 0.000 0.203 29 D C -0.029 176.272 176.300 0.002 0.000 0.969 29 D CA 1.515 55.513 54.000 -0.003 0.000 0.842 29 D CB 0.319 41.121 40.800 0.002 0.000 0.957 29 D HN 0.583 nan 8.370 nan 0.000 0.484 30 D N -1.003 119.398 120.400 0.000 0.000 2.423 30 D HA 0.260 4.909 4.640 0.015 0.000 0.235 30 D C -0.465 175.837 176.300 0.003 0.000 1.011 30 D CA -0.358 53.647 54.000 0.008 0.000 0.963 30 D CB 1.806 42.616 40.800 0.017 0.000 1.349 30 D HN -0.224 nan 8.370 nan 0.000 0.508 31 T N 0.528 115.088 114.554 0.009 0.000 2.817 31 T HA 0.410 4.769 4.350 0.015 0.000 0.293 31 T C -0.073 174.630 174.700 0.006 0.000 0.964 31 T CA -0.367 61.735 62.100 0.004 0.000 1.085 31 T CB 0.822 69.694 68.868 0.007 0.000 0.921 31 T HN 0.006 nan 8.240 nan 0.000 0.502 32 V N 5.389 125.300 119.914 -0.005 0.000 2.483 32 V HA 0.496 4.625 4.120 0.015 0.000 0.297 32 V C -0.245 175.838 176.094 -0.017 0.000 1.027 32 V CA -0.799 61.497 62.300 -0.007 0.000 0.855 32 V CB 1.336 33.150 31.823 -0.015 0.000 0.995 32 V HN 0.714 nan 8.190 nan 0.000 0.424 33 L N 3.421 124.631 121.223 -0.022 0.000 2.304 33 L HA 0.648 4.997 4.340 0.015 0.000 0.268 33 L C 0.606 177.450 176.870 -0.043 0.000 1.010 33 L CA -0.817 54.001 54.840 -0.037 0.000 0.813 33 L CB 1.799 43.827 42.059 -0.051 0.000 1.315 33 L HN 0.757 nan 8.230 nan 0.000 0.445 34 E N 0.488 120.660 120.200 -0.046 0.000 2.391 34 E HA 0.032 4.391 4.350 0.015 0.000 0.255 34 E C -0.532 176.031 176.600 -0.061 0.000 1.187 34 E CA -0.678 55.694 56.400 -0.047 0.000 0.941 34 E CB 0.747 30.424 29.700 -0.040 0.000 1.010 34 E HN 0.433 nan 8.360 nan 0.000 0.458 35 E N 1.478 121.644 120.200 -0.057 0.000 2.652 35 E HA 0.012 4.370 4.350 0.015 0.000 0.255 35 E C -0.308 176.248 176.600 -0.074 0.000 0.952 35 E CA 0.726 57.087 56.400 -0.067 0.000 0.947 35 E CB -0.084 29.583 29.700 -0.055 0.000 0.912 35 E HN 0.569 nan 8.360 nan 0.000 0.489 36 M N 2.106 121.648 119.600 -0.098 0.000 2.895 36 M HA 0.387 4.876 4.480 0.015 0.000 0.271 36 M C -1.535 174.686 176.300 -0.132 0.000 1.174 36 M CA -0.754 54.483 55.300 -0.104 0.000 0.816 36 M CB 1.393 33.928 32.600 -0.109 0.000 1.647 36 M HN 0.215 nan 8.290 nan 0.000 0.506 37 N N 1.343 119.979 118.700 -0.108 0.000 2.426 37 N HA 0.615 5.363 4.740 0.015 0.000 0.257 37 N C -1.644 173.778 175.510 -0.148 0.000 1.002 37 N CA -0.414 52.576 53.050 -0.099 0.000 0.942 37 N CB 1.324 39.785 38.487 -0.044 0.000 1.112 37 N HN 0.377 nan 8.380 nan 0.000 0.499 38 L N 3.236 124.313 121.223 -0.243 0.000 2.333 38 L HA 0.535 4.883 4.340 0.015 0.000 0.269 38 L C -1.890 174.943 176.870 -0.061 0.000 1.010 38 L CA -1.861 52.811 54.840 -0.281 0.000 0.818 38 L CB 1.566 43.231 42.059 -0.656 0.000 1.306 38 L HN 0.373 nan 8.230 nan 0.000 0.430 39 P HA 0.341 nan 4.420 nan 0.000 0.271 39 P C 0.010 177.425 177.300 0.192 0.000 1.220 39 P CA 0.323 63.473 63.100 0.084 0.000 0.768 39 P CB 1.013 32.743 31.700 0.051 0.000 0.848 40 G N 2.839 111.762 108.800 0.205 0.000 2.409 40 G HA2 -0.084 3.885 3.960 0.015 0.000 0.421 40 G HA3 -0.084 3.885 3.960 0.015 0.000 0.421 40 G C -1.236 173.798 174.900 0.223 0.000 1.259 40 G CA -1.012 44.214 45.100 0.210 0.000 1.011 40 G HN 0.651 nan 8.290 nan 0.000 0.497 41 R N 0.520 121.091 120.500 0.120 0.000 2.346 41 R HA 0.500 4.849 4.340 0.015 0.000 0.311 41 R C 0.345 176.612 176.300 -0.054 0.000 0.983 41 R CA -0.554 55.559 56.100 0.022 0.000 0.880 41 R CB 1.136 31.394 30.300 -0.070 0.000 1.100 41 R HN 0.680 nan 8.270 nan 0.000 0.453 42 W N 2.602 123.700 121.300 -0.337 0.000 2.436 42 W HA 0.514 5.177 4.660 0.006 0.000 0.347 42 W C -0.890 175.474 176.519 -0.258 0.000 1.136 42 W CA -0.980 56.056 57.345 -0.514 0.000 1.286 42 W CB 0.354 29.324 29.460 -0.817 0.000 1.253 42 W HN 0.383 nan 8.180 nan 0.000 0.617 43 K N 1.253 121.650 120.400 -0.004 0.000 2.306 43 K HA 0.602 4.930 4.320 0.015 0.000 0.236 43 K C -2.619 174.107 176.600 0.210 0.000 1.013 43 K CA -1.825 54.421 56.287 -0.068 0.000 0.857 43 K CB 1.321 33.788 32.500 -0.055 0.000 1.214 43 K HN 0.057 nan 8.250 nan 0.000 0.449 44 P HA 0.302 nan 4.420 nan 0.000 0.290 44 P C -1.314 176.070 177.300 0.140 0.000 1.275 44 P CA -0.626 62.621 63.100 0.245 0.000 0.841 44 P CB 1.094 32.898 31.700 0.174 0.000 1.042 45 K N 2.235 122.717 120.400 0.136 0.000 2.502 45 K HA 0.525 4.854 4.320 0.015 0.000 0.257 45 K C -1.140 175.520 176.600 0.099 0.000 0.938 45 K CA -0.719 55.627 56.287 0.099 0.000 0.819 45 K CB 1.988 34.541 32.500 0.088 0.000 1.333 45 K HN 0.498 nan 8.250 nan 0.000 0.434 46 M N 4.768 124.433 119.600 0.108 0.000 2.364 46 M HA 0.498 4.986 4.480 0.015 0.000 0.334 46 M C -0.326 176.069 176.300 0.159 0.000 1.107 46 M CA -0.928 54.461 55.300 0.150 0.000 0.988 46 M CB 1.288 34.003 32.600 0.192 0.000 1.673 46 M HN 0.531 nan 8.290 nan 0.000 0.441 47 I N -0.553 120.090 120.570 0.122 0.000 2.802 47 I HA 0.968 5.147 4.170 0.015 0.000 0.298 47 I C -0.508 175.442 176.117 -0.278 0.000 1.176 47 I CA -0.809 60.483 61.300 -0.014 0.000 1.025 47 I CB 2.325 40.305 38.000 -0.033 0.000 1.243 47 I HN 0.646 nan 8.210 nan 0.000 0.424 48 G N 1.664 110.070 108.800 -0.655 0.000 2.481 48 G HA2 0.826 4.795 3.960 0.015 0.000 0.315 48 G HA3 0.826 4.795 3.960 0.015 0.000 0.315 48 G C -0.796 173.764 174.900 -0.566 0.000 1.231 48 G CA -0.508 43.850 45.100 -1.237 0.000 0.968 48 G HN 1.124 nan 8.290 nan 0.000 0.482 49 G N -0.452 108.087 108.800 -0.434 0.000 2.871 49 G HA2 0.430 4.399 3.960 0.015 0.000 0.282 49 G HA3 0.430 4.399 3.960 0.015 0.000 0.282 49 G C 0.604 175.407 174.900 -0.162 0.000 1.212 49 G CA -0.422 44.544 45.100 -0.223 0.000 0.812 49 G HN 0.398 nan 8.290 nan 0.000 0.547 50 I N 1.417 121.927 120.570 -0.100 0.000 2.052 50 I HA -0.113 4.066 4.170 0.015 0.000 0.235 50 I C 3.090 179.180 176.117 -0.045 0.000 1.046 50 I CA 2.444 63.708 61.300 -0.060 0.000 1.308 50 I CB -1.493 36.480 38.000 -0.046 0.000 1.031 50 I HN 0.597 nan 8.210 nan 0.000 0.395 51 G N -0.707 108.068 108.800 -0.042 0.000 2.499 51 G HA2 0.108 4.077 3.960 0.015 0.000 0.221 51 G HA3 0.108 4.077 3.960 0.015 0.000 0.221 51 G C 0.934 175.838 174.900 0.007 0.000 1.109 51 G CA 1.256 46.347 45.100 -0.015 0.000 0.749 51 G HN 0.842 nan 8.290 nan 0.000 0.568 52 G N -1.535 107.251 108.800 -0.023 0.000 2.255 52 G HA2 0.175 4.144 3.960 0.015 0.000 0.216 52 G HA3 0.175 4.144 3.960 0.015 0.000 0.216 52 G C -0.893 173.940 174.900 -0.112 0.000 1.307 52 G CA -0.704 44.428 45.100 0.053 0.000 1.162 52 G HN 0.225 nan 8.290 nan 0.000 0.494 53 F N 1.284 121.235 119.950 0.003 0.000 2.432 53 F HA 0.834 5.368 4.527 0.011 0.000 0.329 53 F C 1.076 176.880 175.800 0.006 0.000 1.076 53 F CA -0.221 57.782 58.000 0.005 0.000 1.018 53 F CB 1.648 40.652 39.000 0.007 0.000 1.201 53 F HN 0.657 nan 8.300 nan 0.000 0.489 54 I N -1.344 119.312 120.570 0.143 0.000 3.095 54 I HA 0.619 4.798 4.170 0.015 0.000 0.310 54 I C -1.668 174.507 176.117 0.097 0.000 1.196 54 I CA -1.266 60.090 61.300 0.092 0.000 0.985 54 I CB 2.668 40.689 38.000 0.035 0.000 1.250 54 I HN 0.391 nan 8.210 nan 0.000 0.446 55 K N 3.063 123.509 120.400 0.075 0.000 2.206 55 K HA 0.669 4.997 4.320 0.015 0.000 0.264 55 K C -0.511 176.118 176.600 0.049 0.000 0.967 55 K CA -0.742 55.592 56.287 0.079 0.000 0.844 55 K CB 2.358 34.911 32.500 0.088 0.000 1.099 55 K HN 0.578 nan 8.250 nan 0.000 0.441 56 V N -0.076 119.869 119.914 0.051 0.000 3.181 56 V HA 0.607 4.736 4.120 0.015 0.000 0.314 56 V C -0.733 175.373 176.094 0.019 0.000 1.173 56 V CA -1.182 61.125 62.300 0.013 0.000 1.052 56 V CB 1.687 33.519 31.823 0.015 0.000 1.123 56 V HN 0.717 nan 8.190 nan 0.000 0.454 57 R N 1.064 121.535 120.500 -0.049 0.000 2.668 57 R HA 0.671 5.020 4.340 0.015 0.000 0.279 57 R C -0.933 175.406 176.300 0.065 0.000 0.976 57 R CA -0.622 55.438 56.100 -0.068 0.000 0.978 57 R CB 1.565 31.537 30.300 -0.547 0.000 1.133 57 R HN 0.897 nan 8.270 nan 0.000 0.484 58 Q N 2.072 121.909 119.800 0.062 0.000 2.323 58 Q HA 0.341 4.690 4.340 0.015 0.000 0.271 58 Q C -1.737 174.224 176.000 -0.066 0.000 1.048 58 Q CA -0.711 55.143 55.803 0.085 0.000 0.792 58 Q CB 1.391 30.183 28.738 0.090 0.000 1.280 58 Q HN 0.583 nan 8.270 nan 0.000 0.441 59 Y N 1.184 121.546 120.300 0.103 0.000 2.468 59 Y HA 0.468 5.025 4.550 0.012 0.000 0.342 59 Y C -0.465 175.474 175.900 0.064 0.000 1.021 59 Y CA -0.883 57.274 58.100 0.095 0.000 1.079 59 Y CB 1.814 40.319 38.460 0.074 0.000 1.226 59 Y HN 0.638 nan 8.280 nan 0.000 0.460 60 D N -0.080 120.437 120.400 0.196 0.000 2.326 60 D HA 0.238 4.887 4.640 0.015 0.000 0.248 60 D C -0.521 175.841 176.300 0.105 0.000 1.001 60 D CA -0.579 53.493 54.000 0.119 0.000 0.961 60 D CB 1.086 41.933 40.800 0.078 0.000 1.183 60 D HN 0.557 nan 8.370 nan 0.000 0.502 61 Q N -0.061 119.782 119.800 0.072 0.000 2.411 61 Q HA -0.188 4.161 4.340 0.015 0.000 0.305 61 Q C -0.764 175.269 176.000 0.054 0.000 1.273 61 Q CA 0.191 56.028 55.803 0.056 0.000 0.895 61 Q CB -0.534 28.233 28.738 0.049 0.000 1.198 61 Q HN 0.290 nan 8.270 nan 0.000 0.470 62 I N 1.428 122.030 120.570 0.055 0.000 2.395 62 I HA 0.136 4.315 4.170 0.015 0.000 0.289 62 I C 0.299 176.429 176.117 0.021 0.000 1.023 62 I CA -0.508 60.813 61.300 0.034 0.000 1.350 62 I CB 0.893 38.907 38.000 0.023 0.000 1.409 62 I HN 0.218 nan 8.210 nan 0.000 0.507 63 L N 8.906 130.136 121.223 0.012 0.000 2.265 63 L HA 0.544 4.893 4.340 0.015 0.000 0.288 63 L C -0.437 176.436 176.870 0.005 0.000 1.058 63 L CA 0.124 54.971 54.840 0.011 0.000 0.809 63 L CB 0.591 42.657 42.059 0.011 0.000 1.179 63 L HN 0.536 nan 8.230 nan 0.000 0.429 64 I N 4.084 124.660 120.570 0.010 0.000 2.533 64 I HA 0.461 4.640 4.170 0.015 0.000 0.290 64 I C -1.215 174.914 176.117 0.019 0.000 1.056 64 I CA -0.499 60.806 61.300 0.007 0.000 1.057 64 I CB 1.818 39.818 38.000 -0.000 0.000 1.240 64 I HN 0.800 nan 8.210 nan 0.000 0.423 65 E N 8.298 128.509 120.200 0.019 0.000 2.134 65 E HA 0.446 4.805 4.350 0.015 0.000 0.278 65 E C -1.344 175.280 176.600 0.041 0.000 0.959 65 E CA -0.738 55.684 56.400 0.036 0.000 0.783 65 E CB 1.267 30.985 29.700 0.029 0.000 1.095 65 E HN 0.668 nan 8.360 nan 0.000 0.399 66 I N 4.489 125.097 120.570 0.064 0.000 2.359 66 I HA 0.203 4.382 4.170 0.015 0.000 0.284 66 I C -0.238 175.934 176.117 0.091 0.000 1.018 66 I CA -0.949 60.378 61.300 0.046 0.000 1.173 66 I CB 0.854 38.858 38.000 0.007 0.000 1.326 66 I HN 0.670 nan 8.210 nan 0.000 0.462 67 C N 5.391 124.739 119.300 0.080 0.000 3.896 67 C HA -0.134 4.335 4.460 0.015 0.000 0.300 67 C C 1.591 176.724 174.990 0.238 0.000 1.322 67 C CA 0.525 59.619 59.018 0.127 0.000 2.130 67 C CB -2.483 25.310 27.740 0.089 0.000 1.363 67 C HN 1.317 nan 8.230 nan 0.000 0.642 68 G N 0.747 109.621 108.800 0.123 0.000 2.341 68 G HA2 -0.253 3.715 3.960 0.015 0.000 0.292 68 G HA3 -0.253 3.715 3.960 0.015 0.000 0.292 68 G C -0.395 174.518 174.900 0.023 0.000 1.021 68 G CA 0.984 46.117 45.100 0.055 0.000 0.905 68 G HN 1.069 nan 8.290 nan 0.000 0.508 69 H N -0.634 118.436 119.070 0.001 0.000 2.800 69 H HA 0.463 5.027 4.556 0.014 0.000 0.322 69 H C 0.229 175.558 175.328 0.002 0.000 0.979 69 H CA -0.708 55.341 56.048 0.002 0.000 1.277 69 H CB 1.131 30.894 29.762 0.002 0.000 1.484 69 H HN 0.245 nan 8.280 nan 0.000 0.512 70 K N 2.082 122.531 120.400 0.082 0.000 2.322 70 K HA 0.654 4.983 4.320 0.015 0.000 0.283 70 K C -0.482 176.153 176.600 0.058 0.000 1.042 70 K CA -0.308 56.011 56.287 0.054 0.000 0.958 70 K CB 0.903 33.417 32.500 0.024 0.000 0.984 70 K HN 0.633 nan 8.250 nan 0.000 0.473 71 A N 3.686 126.532 122.820 0.044 0.000 2.475 71 A HA 0.733 5.062 4.320 0.015 0.000 0.301 71 A C -1.122 176.479 177.584 0.028 0.000 1.059 71 A CA -0.786 51.273 52.037 0.037 0.000 0.710 71 A CB 0.947 19.967 19.000 0.034 0.000 1.288 71 A HN 0.674 nan 8.150 nan 0.000 0.408 72 I N 1.291 121.877 120.570 0.026 0.000 2.534 72 I HA 0.653 4.832 4.170 0.015 0.000 0.286 72 I C 0.389 176.524 176.117 0.029 0.000 1.094 72 I CA -0.034 61.282 61.300 0.026 0.000 1.055 72 I CB 2.268 40.283 38.000 0.025 0.000 1.225 72 I HN 1.034 nan 8.210 nan 0.000 0.435 73 G N 3.042 111.862 108.800 0.033 0.000 2.427 73 G HA2 0.323 4.292 3.960 0.015 0.000 0.306 73 G HA3 0.323 4.292 3.960 0.015 0.000 0.306 73 G C -1.176 173.756 174.900 0.052 0.000 1.280 73 G CA -0.559 44.565 45.100 0.039 0.000 0.837 73 G HN 0.307 nan 8.290 nan 0.000 0.482 74 T N 0.389 114.976 114.554 0.056 0.000 2.888 74 T HA 0.475 4.834 4.350 0.015 0.000 0.301 74 T C 0.019 174.761 174.700 0.071 0.000 1.001 74 T CA 0.098 62.243 62.100 0.075 0.000 1.147 74 T CB 1.180 70.087 68.868 0.065 0.000 0.931 74 T HN 0.628 nan 8.240 nan 0.000 0.541 75 V N 4.238 124.212 119.914 0.101 0.000 2.823 75 V HA 0.552 4.680 4.120 0.015 0.000 0.312 75 V C -0.251 175.920 176.094 0.129 0.000 1.072 75 V CA -1.005 61.342 62.300 0.079 0.000 0.937 75 V CB 1.923 33.771 31.823 0.041 0.000 1.013 75 V HN 0.715 nan 8.190 nan 0.000 0.430 76 L N 3.157 124.432 121.223 0.087 0.000 2.333 76 L HA 0.773 5.121 4.340 0.015 0.000 0.269 76 L C -0.844 176.070 176.870 0.074 0.000 1.010 76 L CA -0.957 53.946 54.840 0.106 0.000 0.818 76 L CB 2.133 44.230 42.059 0.064 0.000 1.306 76 L HN 0.314 nan 8.230 nan 0.000 0.430 77 V N 0.975 120.940 119.914 0.085 0.000 2.487 77 V HA 0.927 5.056 4.120 0.015 0.000 0.298 77 V C 0.216 176.298 176.094 -0.020 0.000 1.028 77 V CA -0.132 62.178 62.300 0.016 0.000 0.860 77 V CB 1.475 33.307 31.823 0.015 0.000 0.991 77 V HN 0.977 nan 8.190 nan 0.000 0.427 78 G N 5.173 113.953 108.800 -0.034 0.000 2.554 78 G HA2 0.584 4.553 3.960 0.015 0.000 0.306 78 G HA3 0.584 4.553 3.960 0.015 0.000 0.306 78 G C -3.327 171.551 174.900 -0.037 0.000 1.320 78 G CA -0.743 44.334 45.100 -0.039 0.000 0.800 78 G HN 0.470 nan 8.290 nan 0.000 0.481 79 P HA 0.397 nan 4.420 nan 0.000 0.282 79 P C -0.612 176.671 177.300 -0.028 0.000 1.274 79 P CA 0.375 63.457 63.100 -0.029 0.000 0.770 79 P CB 1.371 33.057 31.700 -0.024 0.000 0.867 80 T N 3.008 117.545 114.554 -0.028 0.000 2.885 80 T HA 0.447 4.806 4.350 0.015 0.000 0.322 80 T C -2.197 172.488 174.700 -0.025 0.000 1.387 80 T CA -1.233 60.850 62.100 -0.027 0.000 1.041 80 T CB 1.407 70.258 68.868 -0.029 0.000 1.287 80 T HN 0.135 nan 8.240 nan 0.000 0.491 81 P HA 0.248 nan 4.420 nan 0.000 0.245 81 P C -0.129 177.159 177.300 -0.021 0.000 1.206 81 P CA 0.281 63.369 63.100 -0.021 0.000 0.781 81 P CB -0.137 31.551 31.700 -0.019 0.000 0.994 82 V N -3.601 116.299 119.914 -0.023 0.000 3.147 82 V HA 0.422 4.550 4.120 0.015 0.000 0.299 82 V C -0.861 175.218 176.094 -0.025 0.000 1.302 82 V CA -1.345 60.941 62.300 -0.023 0.000 1.015 82 V CB 1.611 33.421 31.823 -0.022 0.000 1.086 82 V HN -0.177 nan 8.190 nan 0.000 0.437 83 N N 1.433 120.118 118.700 -0.025 0.000 2.530 83 N HA 0.622 5.371 4.740 0.015 0.000 0.273 83 N C -0.957 174.539 175.510 -0.024 0.000 1.173 83 N CA 0.020 53.054 53.050 -0.026 0.000 0.967 83 N CB 1.995 40.465 38.487 -0.027 0.000 1.109 83 N HN 0.701 nan 8.380 nan 0.000 0.453 84 I N 2.354 122.910 120.570 -0.023 0.000 2.436 84 I HA 0.277 4.456 4.170 0.015 0.000 0.289 84 I C -0.347 175.758 176.117 -0.020 0.000 1.010 84 I CA -0.620 60.666 61.300 -0.023 0.000 1.098 84 I CB 1.681 39.665 38.000 -0.026 0.000 1.266 84 I HN 0.205 nan 8.210 nan 0.000 0.434 85 I N 5.714 126.272 120.570 -0.020 0.000 2.307 85 I HA 0.402 4.581 4.170 0.015 0.000 0.289 85 I C 0.762 176.868 176.117 -0.018 0.000 1.021 85 I CA -0.042 61.247 61.300 -0.018 0.000 1.224 85 I CB 0.589 38.577 38.000 -0.021 0.000 1.376 85 I HN 0.597 nan 8.210 nan 0.000 0.470 86 G N 5.509 114.301 108.800 -0.013 0.000 2.531 86 G HA2 0.420 4.389 3.960 0.015 0.000 0.313 86 G HA3 0.420 4.389 3.960 0.015 0.000 0.313 86 G C 0.820 175.714 174.900 -0.009 0.000 1.238 86 G CA -0.599 44.493 45.100 -0.012 0.000 0.994 86 G HN 0.594 nan 8.290 nan 0.000 0.493 87 R N 0.219 120.714 120.500 -0.008 0.000 2.200 87 R HA -0.140 4.209 4.340 0.015 0.000 0.234 87 R C 2.186 178.487 176.300 0.001 0.000 1.127 87 R CA 1.322 57.419 56.100 -0.005 0.000 0.989 87 R CB -0.158 30.140 30.300 -0.003 0.000 0.869 87 R HN 0.676 nan 8.270 nan 0.000 0.459 88 N N 1.234 119.937 118.700 0.004 0.000 2.289 88 N HA -0.179 4.570 4.740 0.015 0.000 0.184 88 N C 1.416 176.931 175.510 0.010 0.000 1.016 88 N CA 1.362 54.418 53.050 0.010 0.000 0.872 88 N CB -0.070 38.426 38.487 0.016 0.000 0.973 88 N HN 0.321 nan 8.380 nan 0.000 0.433 89 L N -0.233 120.992 121.223 0.005 0.000 2.362 89 L HA 0.206 4.555 4.340 0.015 0.000 0.204 89 L C 2.422 179.289 176.870 -0.004 0.000 1.060 89 L CA 0.104 54.946 54.840 0.004 0.000 0.827 89 L CB -0.256 41.804 42.059 0.002 0.000 1.027 89 L HN 0.001 nan 8.230 nan 0.000 0.474 90 L N 0.333 121.549 121.223 -0.012 0.000 2.079 90 L HA -0.205 4.144 4.340 0.015 0.000 0.210 90 L C 2.768 179.628 176.870 -0.015 0.000 1.081 90 L CA 1.929 56.755 54.840 -0.023 0.000 0.752 90 L CB -1.046 40.998 42.059 -0.024 0.000 0.896 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -2.756 111.796 114.554 -0.004 0.000 2.652 91 T HA -0.267 4.092 4.350 0.015 0.000 0.267 91 T C 1.784 176.488 174.700 0.006 0.000 1.039 91 T CA 1.222 63.322 62.100 0.001 0.000 1.153 91 T CB -0.491 68.380 68.868 0.006 0.000 0.863 91 T HN 0.370 nan 8.240 nan 0.000 0.428 92 Q N 1.280 121.087 119.800 0.011 0.000 2.077 92 Q HA -0.093 4.256 4.340 0.015 0.000 0.206 92 Q C 2.582 178.602 176.000 0.034 0.000 0.989 92 Q CA 1.906 57.722 55.803 0.022 0.000 0.853 92 Q CB -0.680 28.073 28.738 0.024 0.000 0.907 92 Q HN 0.844 nan 8.270 nan 0.000 0.418 93 I N -3.107 117.474 120.570 0.018 0.000 3.176 93 I HA 0.182 4.361 4.170 0.015 0.000 0.275 93 I C 0.994 177.110 176.117 -0.001 0.000 1.298 93 I CA 0.741 62.051 61.300 0.017 0.000 1.445 93 I CB -0.515 37.419 38.000 -0.111 0.000 1.075 93 I HN 0.216 nan 8.210 nan 0.000 0.482 94 G N 1.414 110.214 108.800 -0.000 0.000 2.212 94 G HA2 -0.283 3.685 3.960 0.015 0.000 0.255 94 G HA3 -0.283 3.685 3.960 0.015 0.000 0.255 94 G C 0.127 175.015 174.900 -0.020 0.000 1.062 94 G CA 0.033 45.133 45.100 0.001 0.000 0.815 94 G HN 0.600 nan 8.290 nan 0.000 0.497 95 C N 1.518 120.797 119.300 -0.035 0.000 2.536 95 C HA 0.902 5.370 4.460 0.015 0.000 0.396 95 C C 1.078 176.059 174.990 -0.014 0.000 1.279 95 C CA 0.808 59.804 59.018 -0.036 0.000 2.148 95 C CB 0.223 27.933 27.740 -0.051 0.000 2.584 95 C HN 1.230 nan 8.230 nan 0.000 0.579 96 T N 4.029 118.579 114.554 -0.007 0.000 2.896 96 T HA 0.546 4.905 4.350 0.015 0.000 0.297 96 T C -1.010 173.702 174.700 0.019 0.000 1.108 96 T CA -0.758 61.346 62.100 0.007 0.000 1.004 96 T CB 0.997 69.870 68.868 0.008 0.000 1.159 96 T HN 0.634 nan 8.240 nan 0.000 0.499 97 L N 2.526 123.774 121.223 0.043 0.000 2.264 97 L HA 0.492 4.841 4.340 0.015 0.000 0.289 97 L C -0.160 176.786 176.870 0.127 0.000 1.044 97 L CA -0.781 54.107 54.840 0.080 0.000 0.807 97 L CB 0.778 42.901 42.059 0.105 0.000 1.192 97 L HN 0.683 nan 8.230 nan 0.000 0.425 98 N N 5.053 123.828 118.700 0.125 0.000 2.321 98 N HA 0.643 5.392 4.740 0.015 0.000 0.299 98 N C -1.024 174.617 175.510 0.217 0.000 1.048 98 N CA -0.336 52.774 53.050 0.099 0.000 0.836 98 N CB 2.626 41.127 38.487 0.024 0.000 1.269 98 N HN 0.347 nan 8.380 nan 0.000 0.486 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 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 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574