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 2r3t_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGV 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.981 120.796 119.800 0.024 0.000 2.325 2 Q HA 0.648 4.994 4.340 0.011 0.000 0.262 2 Q C -1.105 174.911 176.000 0.027 0.000 0.968 2 Q CA -0.621 55.196 55.803 0.023 0.000 0.877 2 Q CB 0.815 29.569 28.738 0.027 0.000 1.253 2 Q HN 0.398 nan 8.270 nan 0.000 0.448 3 I N 3.363 123.945 120.570 0.020 0.000 2.355 3 I HA 0.202 4.378 4.170 0.011 0.000 0.288 3 I C 0.456 176.588 176.117 0.025 0.000 0.999 3 I CA -0.633 60.681 61.300 0.025 0.000 1.163 3 I CB 1.910 39.919 38.000 0.014 0.000 1.316 3 I HN 0.609 nan 8.210 nan 0.000 0.454 4 T N 5.884 120.468 114.554 0.050 0.000 2.903 4 T HA 0.247 4.603 4.350 0.011 0.000 0.314 4 T C 0.738 175.452 174.700 0.023 0.000 1.078 4 T CA 0.281 62.415 62.100 0.056 0.000 1.114 4 T CB 0.414 69.386 68.868 0.174 0.000 0.987 4 T HN 0.492 nan 8.240 nan 0.000 0.548 5 L N 2.959 124.146 121.223 -0.060 0.000 2.857 5 L HA 0.269 4.616 4.340 0.011 0.000 0.249 5 L C 1.274 178.107 176.870 -0.060 0.000 1.172 5 L CA -0.381 54.415 54.840 -0.073 0.000 0.980 5 L CB 0.008 41.989 42.059 -0.131 0.000 1.299 5 L HN 0.783 nan 8.230 nan 0.000 0.535 6 W N 0.972 122.265 121.300 -0.012 0.000 2.350 6 W HA -0.150 4.517 4.660 0.011 0.000 0.289 6 W C 1.066 177.578 176.519 -0.012 0.000 1.215 6 W CA 0.478 57.816 57.345 -0.012 0.000 1.236 6 W CB 0.081 29.536 29.460 -0.008 0.000 1.130 6 W HN 0.197 nan 8.180 nan 0.000 0.541 7 Q N -1.204 118.723 119.800 0.213 0.000 2.458 7 Q HA 0.371 4.717 4.340 0.011 0.000 0.282 7 Q C -0.331 175.707 176.000 0.064 0.000 1.106 7 Q CA -0.959 54.915 55.803 0.119 0.000 0.814 7 Q CB 1.036 29.833 28.738 0.097 0.000 1.425 7 Q HN -0.127 nan 8.270 nan 0.000 0.437 8 R N 2.053 122.578 120.500 0.040 0.000 2.585 8 R HA 0.083 4.430 4.340 0.011 0.000 0.275 8 R C -1.916 174.397 176.300 0.020 0.000 1.018 8 R CA -0.821 55.291 56.100 0.020 0.000 1.072 8 R CB -0.102 30.206 30.300 0.012 0.000 0.953 8 R HN 0.369 nan 8.270 nan 0.000 0.419 9 P HA 0.074 nan 4.420 nan 0.000 0.260 9 P C -0.815 176.489 177.300 0.006 0.000 1.651 9 P CA 0.199 63.304 63.100 0.010 0.000 1.139 9 P CB 0.237 31.937 31.700 -0.000 0.000 1.756 10 L N 4.006 125.235 121.223 0.010 0.000 2.289 10 L HA 0.553 4.900 4.340 0.011 0.000 0.285 10 L C 0.798 177.673 176.870 0.009 0.000 1.049 10 L CA -0.979 53.866 54.840 0.007 0.000 0.804 10 L CB 1.717 43.781 42.059 0.008 0.000 1.195 10 L HN 0.146 nan 8.230 nan 0.000 0.428 11 V N -0.732 119.186 119.914 0.006 0.000 3.040 11 V HA 0.633 4.759 4.120 0.011 0.000 0.312 11 V C -0.097 176.002 176.094 0.008 0.000 1.115 11 V CA -0.620 61.686 62.300 0.009 0.000 0.998 11 V CB 1.850 33.678 31.823 0.009 0.000 1.042 11 V HN 0.654 nan 8.190 nan 0.000 0.433 12 T N 4.027 118.589 114.554 0.012 0.000 2.882 12 T HA 0.750 5.106 4.350 0.011 0.000 0.287 12 T C -0.086 174.622 174.700 0.012 0.000 0.992 12 T CA 0.026 62.132 62.100 0.009 0.000 1.076 12 T CB 0.840 69.714 68.868 0.009 0.000 0.961 12 T HN 0.950 nan 8.240 nan 0.000 0.490 13 I N -0.372 120.203 120.570 0.007 0.000 2.892 13 I HA 0.895 5.071 4.170 0.011 0.000 0.306 13 I C -0.819 175.300 176.117 0.002 0.000 1.078 13 I CA -1.466 59.839 61.300 0.008 0.000 1.032 13 I CB 2.207 40.209 38.000 0.004 0.000 1.229 13 I HN 0.345 nan 8.210 nan 0.000 0.435 14 K N 4.594 124.996 120.400 0.003 0.000 2.426 14 K HA 0.787 5.114 4.320 0.011 0.000 0.254 14 K C -1.767 174.829 176.600 -0.007 0.000 0.936 14 K CA -0.533 55.752 56.287 -0.003 0.000 0.801 14 K CB 1.758 34.258 32.500 -0.000 0.000 1.139 14 K HN 0.858 nan 8.250 nan 0.000 0.424 15 I N 3.046 123.607 120.570 -0.016 0.000 2.710 15 I HA 0.411 4.588 4.170 0.011 0.000 0.290 15 I C 0.047 176.142 176.117 -0.036 0.000 1.318 15 I CA 0.063 61.348 61.300 -0.026 0.000 1.045 15 I CB 1.835 39.816 38.000 -0.032 0.000 1.307 15 I HN 0.867 nan 8.210 nan 0.000 0.424 16 G N 4.600 113.376 108.800 -0.040 0.000 2.249 16 G HA2 -0.133 3.834 3.960 0.011 0.000 0.273 16 G HA3 -0.133 3.834 3.960 0.011 0.000 0.273 16 G C 1.076 175.957 174.900 -0.031 0.000 1.036 16 G CA 0.626 45.699 45.100 -0.044 0.000 0.824 16 G HN 2.151 nan 8.290 nan 0.000 0.504 17 G N -1.618 107.169 108.800 -0.022 0.000 2.189 17 G HA2 -0.180 3.786 3.960 0.011 0.000 0.267 17 G HA3 -0.180 3.786 3.960 0.011 0.000 0.267 17 G C 0.425 175.315 174.900 -0.017 0.000 0.975 17 G CA 1.651 46.741 45.100 -0.016 0.000 0.644 17 G HN 1.944 nan 8.290 nan 0.000 0.537 18 Q N -0.208 119.579 119.800 -0.021 0.000 2.306 18 Q HA 0.780 5.126 4.340 0.011 0.000 0.265 18 Q C -0.363 175.628 176.000 -0.015 0.000 1.022 18 Q CA -1.107 54.685 55.803 -0.019 0.000 0.853 18 Q CB 1.946 30.669 28.738 -0.024 0.000 1.327 18 Q HN 0.313 nan 8.270 nan 0.000 0.449 19 L N 1.665 122.881 121.223 -0.012 0.000 2.312 19 L HA 0.539 4.886 4.340 0.011 0.000 0.281 19 L C -0.112 176.752 176.870 -0.010 0.000 1.070 19 L CA -0.366 54.469 54.840 -0.008 0.000 0.805 19 L CB 1.083 43.139 42.059 -0.005 0.000 1.174 19 L HN 0.632 nan 8.230 nan 0.000 0.434 20 K N 1.562 121.957 120.400 -0.008 0.000 2.509 20 K HA 0.434 4.761 4.320 0.011 0.000 0.266 20 K C -1.383 175.214 176.600 -0.005 0.000 0.987 20 K CA -0.917 55.365 56.287 -0.009 0.000 0.868 20 K CB 2.590 35.081 32.500 -0.014 0.000 1.421 20 K HN 0.402 nan 8.250 nan 0.000 0.444 21 E N 0.736 120.933 120.200 -0.005 0.000 2.175 21 E HA 0.601 4.957 4.350 0.011 0.000 0.278 21 E C -1.671 174.927 176.600 -0.004 0.000 0.969 21 E CA -0.541 55.858 56.400 -0.003 0.000 0.796 21 E CB 1.452 31.151 29.700 -0.002 0.000 1.104 21 E HN 0.601 nan 8.360 nan 0.000 0.395 22 A N 3.725 126.544 122.820 -0.002 0.000 2.539 22 A HA 0.525 4.852 4.320 0.011 0.000 0.296 22 A C -1.793 175.789 177.584 -0.003 0.000 1.073 22 A CA -0.808 51.227 52.037 -0.004 0.000 0.700 22 A CB 1.249 20.246 19.000 -0.005 0.000 1.296 22 A HN 0.573 nan 8.150 nan 0.000 0.405 23 L N 1.897 123.117 121.223 -0.005 0.000 2.290 23 L HA 0.477 4.824 4.340 0.011 0.000 0.284 23 L C -0.535 176.330 176.870 -0.009 0.000 1.078 23 L CA -0.261 54.575 54.840 -0.006 0.000 0.815 23 L CB 0.254 42.307 42.059 -0.009 0.000 1.162 23 L HN 0.558 nan 8.230 nan 0.000 0.435 24 L N 5.415 126.632 121.223 -0.009 0.000 2.407 24 L HA 0.255 4.601 4.340 0.011 0.000 0.282 24 L C -0.229 176.632 176.870 -0.016 0.000 1.110 24 L CA 0.055 54.887 54.840 -0.013 0.000 0.863 24 L CB 0.150 42.199 42.059 -0.015 0.000 1.207 24 L HN 0.580 nan 8.230 nan 0.000 0.454 25 D N 2.168 122.559 120.400 -0.016 0.000 2.454 25 D HA 0.101 4.748 4.640 0.011 0.000 0.247 25 D C 1.124 177.414 176.300 -0.017 0.000 1.129 25 D CA -0.356 53.633 54.000 -0.018 0.000 0.877 25 D CB 1.573 42.362 40.800 -0.018 0.000 1.082 25 D HN 0.567 nan 8.370 nan 0.000 0.537 26 T N -0.206 114.337 114.554 -0.019 0.000 3.072 26 T HA 0.048 4.405 4.350 0.011 0.000 0.266 26 T C 1.713 176.403 174.700 -0.016 0.000 1.127 26 T CA 0.699 62.790 62.100 -0.015 0.000 1.107 26 T CB 0.154 69.013 68.868 -0.015 0.000 0.910 26 T HN 0.291 nan 8.240 nan 0.000 0.513 27 G N 0.968 109.755 108.800 -0.021 0.000 2.551 27 G HA2 0.429 4.396 3.960 0.011 0.000 0.216 27 G HA3 0.429 4.396 3.960 0.011 0.000 0.216 27 G C 0.607 175.495 174.900 -0.021 0.000 1.137 27 G CA 0.083 45.169 45.100 -0.023 0.000 0.798 27 G HN 0.808 nan 8.290 nan 0.000 0.536 28 A N 0.721 123.531 122.820 -0.018 0.000 2.276 28 A HA 0.492 4.819 4.320 0.011 0.000 0.300 28 A C 0.800 178.380 177.584 -0.006 0.000 1.235 28 A CA -0.393 51.635 52.037 -0.015 0.000 0.867 28 A CB 0.633 19.625 19.000 -0.014 0.000 1.137 28 A HN 0.081 nan 8.150 nan 0.000 0.527 29 D N 1.005 121.405 120.400 -0.002 0.000 2.117 29 D HA -0.052 4.594 4.640 0.011 0.000 0.198 29 D C -0.029 176.277 176.300 0.010 0.000 0.982 29 D CA 1.546 55.550 54.000 0.006 0.000 0.828 29 D CB 0.243 41.050 40.800 0.011 0.000 0.967 29 D HN 0.578 nan 8.370 nan 0.000 0.464 30 D N -0.577 119.830 120.400 0.013 0.000 2.419 30 D HA 0.220 4.867 4.640 0.011 0.000 0.234 30 D C -0.406 175.904 176.300 0.016 0.000 1.014 30 D CA -0.332 53.679 54.000 0.019 0.000 0.919 30 D CB 1.905 42.723 40.800 0.030 0.000 1.366 30 D HN -0.246 nan 8.370 nan 0.000 0.490 31 T N 0.594 115.160 114.554 0.019 0.000 2.916 31 T HA 0.346 4.702 4.350 0.011 0.000 0.303 31 T C -0.019 174.694 174.700 0.020 0.000 1.025 31 T CA -0.163 61.946 62.100 0.016 0.000 1.142 31 T CB 0.497 69.375 68.868 0.018 0.000 0.947 31 T HN 0.042 nan 8.240 nan 0.000 0.544 32 V N 5.147 125.068 119.914 0.011 0.000 2.569 32 V HA 0.490 4.617 4.120 0.011 0.000 0.301 32 V C -0.371 175.723 176.094 0.000 0.000 1.044 32 V CA -0.872 61.434 62.300 0.010 0.000 0.874 32 V CB 1.476 33.302 31.823 0.005 0.000 1.002 32 V HN 0.703 nan 8.190 nan 0.000 0.424 33 L N 3.346 124.567 121.223 -0.002 0.000 2.333 33 L HA 0.622 4.969 4.340 0.011 0.000 0.269 33 L C 0.613 177.472 176.870 -0.019 0.000 1.010 33 L CA -0.781 54.051 54.840 -0.014 0.000 0.818 33 L CB 2.213 44.257 42.059 -0.024 0.000 1.306 33 L HN 0.846 nan 8.230 nan 0.000 0.430 34 E N 0.994 121.180 120.200 -0.023 0.000 2.425 34 E HA 0.037 4.394 4.350 0.011 0.000 0.258 34 E C -0.673 175.906 176.600 -0.036 0.000 1.151 34 E CA -0.721 55.664 56.400 -0.025 0.000 0.958 34 E CB 0.575 30.261 29.700 -0.023 0.000 0.968 34 E HN 0.327 nan 8.360 nan 0.000 0.451 35 E N 1.354 121.532 120.200 -0.037 0.000 2.652 35 E HA -0.035 4.322 4.350 0.011 0.000 0.255 35 E C 0.059 176.624 176.600 -0.059 0.000 0.952 35 E CA 0.903 57.273 56.400 -0.050 0.000 0.947 35 E CB 0.096 29.770 29.700 -0.045 0.000 0.912 35 E HN 0.524 nan 8.360 nan 0.000 0.489 36 M N -0.494 119.056 119.600 -0.082 0.000 2.643 36 M HA 0.317 4.803 4.480 0.011 0.000 0.276 36 M C -0.583 175.635 176.300 -0.137 0.000 1.200 36 M CA -0.945 54.298 55.300 -0.096 0.000 0.863 36 M CB 1.794 34.335 32.600 -0.098 0.000 1.711 36 M HN 0.172 nan 8.290 nan 0.000 0.492 37 S N 1.749 117.375 115.700 -0.124 0.000 2.565 37 S HA 0.818 5.294 4.470 0.011 0.000 0.274 37 S C -0.888 173.573 174.600 -0.233 0.000 1.309 37 S CA -0.415 57.700 58.200 -0.141 0.000 1.043 37 S CB 0.539 63.695 63.200 -0.073 0.000 0.939 37 S HN 0.691 nan 8.310 nan 0.000 0.504 38 L N 3.580 124.593 121.223 -0.350 0.000 2.465 38 L HA 0.573 4.920 4.340 0.011 0.000 0.257 38 L C -2.356 174.398 176.870 -0.194 0.000 0.988 38 L CA -2.066 52.518 54.840 -0.427 0.000 0.827 38 L CB 2.630 44.145 42.059 -0.906 0.000 1.397 38 L HN 0.590 nan 8.230 nan 0.000 0.410 39 P HA 0.524 nan 4.420 nan 0.000 0.281 39 P C -0.083 177.336 177.300 0.198 0.000 1.249 39 P CA 0.151 63.297 63.100 0.076 0.000 0.810 39 P CB 1.601 33.326 31.700 0.041 0.000 1.008 40 G N 1.247 110.181 108.800 0.222 0.000 2.685 40 G HA2 -0.128 3.838 3.960 0.011 0.000 0.387 40 G HA3 -0.128 3.838 3.960 0.011 0.000 0.387 40 G C -0.705 174.372 174.900 0.295 0.000 1.324 40 G CA -0.943 44.290 45.100 0.221 0.000 0.878 40 G HN 0.687 nan 8.290 nan 0.000 0.527 41 R N -0.173 120.422 120.500 0.158 0.000 2.694 41 R HA 0.449 4.796 4.340 0.011 0.000 0.268 41 R C 0.413 176.726 176.300 0.022 0.000 1.061 41 R CA 0.876 56.986 56.100 0.017 0.000 1.133 41 R CB 0.539 30.804 30.300 -0.058 0.000 1.020 41 R HN 0.773 nan 8.270 nan 0.000 0.475 42 W N 0.424 121.571 121.300 -0.255 0.000 3.042 42 W HA 0.520 5.189 4.660 0.015 0.000 0.342 42 W C -1.439 174.921 176.519 -0.265 0.000 1.240 42 W CA -1.107 55.957 57.345 -0.468 0.000 1.166 42 W CB 0.873 29.651 29.460 -1.137 0.000 1.469 42 W HN 0.522 nan 8.180 nan 0.000 0.579 43 K N 0.973 121.419 120.400 0.078 0.000 2.508 43 K HA 0.613 4.940 4.320 0.011 0.000 0.260 43 K C -3.019 173.734 176.600 0.256 0.000 0.949 43 K CA -1.774 54.520 56.287 0.011 0.000 0.834 43 K CB 2.778 35.234 32.500 -0.073 0.000 1.365 43 K HN 0.013 nan 8.250 nan 0.000 0.437 44 P HA 0.169 nan 4.420 nan 0.000 0.278 44 P C -1.477 175.895 177.300 0.120 0.000 1.238 44 P CA -0.260 62.983 63.100 0.238 0.000 0.794 44 P CB 1.154 32.996 31.700 0.237 0.000 0.955 45 K N 1.197 121.659 120.400 0.103 0.000 2.548 45 K HA 0.638 4.965 4.320 0.011 0.000 0.282 45 K C -1.192 175.462 176.600 0.091 0.000 1.006 45 K CA -0.966 55.370 56.287 0.082 0.000 0.892 45 K CB 1.395 33.942 32.500 0.077 0.000 1.499 45 K HN 0.145 nan 8.250 nan 0.000 0.433 46 M N 3.039 122.703 119.600 0.106 0.000 2.383 46 M HA 0.476 4.962 4.480 0.011 0.000 0.325 46 M C -0.318 176.130 176.300 0.246 0.000 1.092 46 M CA -0.765 54.636 55.300 0.169 0.000 0.961 46 M CB 1.008 33.699 32.600 0.152 0.000 1.672 46 M HN 0.777 nan 8.290 nan 0.000 0.438 47 I N -0.821 119.891 120.570 0.237 0.000 2.892 47 I HA 1.093 5.269 4.170 0.011 0.000 0.306 47 I C -0.237 175.833 176.117 -0.079 0.000 1.078 47 I CA -0.726 60.656 61.300 0.136 0.000 1.032 47 I CB 2.636 40.656 38.000 0.033 0.000 1.229 47 I HN 0.666 nan 8.210 nan 0.000 0.435 48 G N 1.140 109.627 108.800 -0.522 0.000 2.660 48 G HA2 0.790 4.757 3.960 0.011 0.000 0.290 48 G HA3 0.790 4.757 3.960 0.011 0.000 0.290 48 G C -1.075 173.390 174.900 -0.724 0.000 1.432 48 G CA -0.340 44.029 45.100 -1.218 0.000 0.807 48 G HN 1.195 nan 8.290 nan 0.000 0.485 49 G N -1.762 106.688 108.800 -0.584 0.000 2.510 49 G HA2 0.653 4.619 3.960 0.011 0.000 0.277 49 G HA3 0.653 4.619 3.960 0.011 0.000 0.277 49 G C -0.173 174.606 174.900 -0.202 0.000 1.223 49 G CA 0.493 45.415 45.100 -0.298 0.000 0.887 49 G HN 2.014 nan 8.290 nan 0.000 0.485 50 V N -0.316 119.528 119.914 -0.117 0.000 2.617 50 V HA 0.466 4.593 4.120 0.011 0.000 0.304 50 V C 1.448 177.503 176.094 -0.064 0.000 1.040 50 V CA 1.335 63.594 62.300 -0.069 0.000 1.149 50 V CB 0.421 32.215 31.823 -0.047 0.000 0.914 50 V HN 2.863 nan 8.190 nan 0.000 0.487 51 G N 2.049 110.829 108.800 -0.034 0.000 2.217 51 G HA2 0.250 4.217 3.960 0.011 0.000 0.246 51 G HA3 0.250 4.217 3.960 0.011 0.000 0.246 51 G C 1.475 176.375 174.900 -0.001 0.000 0.990 51 G CA 0.325 45.416 45.100 -0.016 0.000 0.627 51 G HN 3.022 nan 8.290 nan 0.000 0.522 52 G N -1.622 107.161 108.800 -0.029 0.000 2.316 52 G HA2 0.446 4.412 3.960 0.011 0.000 0.349 52 G HA3 0.446 4.412 3.960 0.011 0.000 0.349 52 G C -0.759 174.069 174.900 -0.119 0.000 1.274 52 G CA -0.204 44.924 45.100 0.048 0.000 1.018 52 G HN 1.076 nan 8.290 nan 0.000 0.486 53 F N 0.365 120.317 119.950 0.003 0.000 2.538 53 F HA 0.824 5.357 4.527 0.009 0.000 0.325 53 F C 0.932 176.735 175.800 0.004 0.000 1.066 53 F CA -0.527 57.476 58.000 0.005 0.000 0.946 53 F CB 1.963 40.967 39.000 0.006 0.000 1.199 53 F HN 0.649 nan 8.300 nan 0.000 0.473 54 I N -0.793 119.879 120.570 0.170 0.000 2.785 54 I HA 0.586 4.762 4.170 0.011 0.000 0.302 54 I C -1.055 175.129 176.117 0.112 0.000 1.069 54 I CA -1.168 60.196 61.300 0.107 0.000 1.045 54 I CB 2.158 40.186 38.000 0.048 0.000 1.236 54 I HN 0.457 nan 8.210 nan 0.000 0.429 55 K N 3.757 124.203 120.400 0.077 0.000 2.205 55 K HA 0.662 4.988 4.320 0.011 0.000 0.279 55 K C -0.829 175.794 176.600 0.038 0.000 1.027 55 K CA -0.574 55.751 56.287 0.064 0.000 0.932 55 K CB 1.344 33.874 32.500 0.050 0.000 1.032 55 K HN 0.679 nan 8.250 nan 0.000 0.466 56 V N 0.747 120.686 119.914 0.042 0.000 3.040 56 V HA 0.620 4.747 4.120 0.011 0.000 0.312 56 V C -1.070 175.032 176.094 0.014 0.000 1.115 56 V CA -1.265 61.046 62.300 0.019 0.000 0.998 56 V CB 1.823 33.669 31.823 0.037 0.000 1.042 56 V HN 0.779 nan 8.190 nan 0.000 0.433 57 R N 1.779 122.249 120.500 -0.049 0.000 2.294 57 R HA 0.505 4.852 4.340 0.011 0.000 0.319 57 R C -0.655 175.646 176.300 0.001 0.000 0.984 57 R CA -0.472 55.564 56.100 -0.108 0.000 0.861 57 R CB 1.852 31.767 30.300 -0.641 0.000 1.104 57 R HN 0.894 nan 8.270 nan 0.000 0.451 58 Q N 3.567 123.392 119.800 0.042 0.000 2.331 58 Q HA 0.192 4.538 4.340 0.011 0.000 0.257 58 Q C -1.401 174.602 176.000 0.006 0.000 0.957 58 Q CA -0.435 55.412 55.803 0.073 0.000 0.923 58 Q CB 0.645 29.430 28.738 0.078 0.000 1.212 58 Q HN 0.505 nan 8.270 nan 0.000 0.443 59 Y N 2.276 122.652 120.300 0.127 0.000 2.360 59 Y HA 0.357 4.907 4.550 -0.000 0.000 0.337 59 Y C -0.034 175.915 175.900 0.083 0.000 1.039 59 Y CA -0.707 57.470 58.100 0.128 0.000 1.109 59 Y CB 1.434 39.952 38.460 0.097 0.000 1.201 59 Y HN 0.578 nan 8.280 nan 0.000 0.458 60 D N 1.320 121.844 120.400 0.207 0.000 2.392 60 D HA 0.237 4.883 4.640 0.011 0.000 0.246 60 D C -0.569 175.803 176.300 0.118 0.000 1.013 60 D CA -0.561 53.517 54.000 0.131 0.000 0.993 60 D CB 1.379 42.229 40.800 0.085 0.000 1.219 60 D HN 0.582 nan 8.370 nan 0.000 0.538 61 Q N -0.266 119.583 119.800 0.082 0.000 2.451 61 Q HA -0.163 4.183 4.340 0.011 0.000 0.305 61 Q C -0.552 175.487 176.000 0.064 0.000 1.345 61 Q CA 0.375 56.216 55.803 0.064 0.000 0.854 61 Q CB -0.971 27.801 28.738 0.057 0.000 1.162 61 Q HN 0.317 nan 8.270 nan 0.000 0.440 62 I N 1.160 121.768 120.570 0.063 0.000 2.385 62 I HA 0.336 4.513 4.170 0.011 0.000 0.294 62 I C 0.693 176.826 176.117 0.026 0.000 0.988 62 I CA -0.666 60.659 61.300 0.042 0.000 1.265 62 I CB 1.198 39.217 38.000 0.031 0.000 1.388 62 I HN 0.201 nan 8.210 nan 0.000 0.480 63 L N 6.606 127.839 121.223 0.016 0.000 2.312 63 L HA 0.601 4.948 4.340 0.011 0.000 0.281 63 L C -0.187 176.687 176.870 0.007 0.000 1.070 63 L CA -0.414 54.434 54.840 0.014 0.000 0.805 63 L CB 1.550 43.616 42.059 0.012 0.000 1.174 63 L HN 0.483 nan 8.230 nan 0.000 0.434 64 I N 1.581 122.158 120.570 0.013 0.000 2.722 64 I HA 0.319 4.496 4.170 0.011 0.000 0.295 64 I C -0.946 175.184 176.117 0.022 0.000 1.161 64 I CA -0.294 61.014 61.300 0.012 0.000 1.032 64 I CB 2.737 40.744 38.000 0.012 0.000 1.244 64 I HN 0.671 nan 8.210 nan 0.000 0.421 65 E N 7.642 127.854 120.200 0.020 0.000 2.151 65 E HA 0.498 4.854 4.350 0.011 0.000 0.275 65 E C -1.182 175.442 176.600 0.040 0.000 0.936 65 E CA -0.580 55.840 56.400 0.033 0.000 0.777 65 E CB 2.347 32.060 29.700 0.022 0.000 1.108 65 E HN 0.443 nan 8.360 nan 0.000 0.401 66 I N 2.252 122.861 120.570 0.066 0.000 2.411 66 I HA 0.137 4.313 4.170 0.011 0.000 0.284 66 I C -0.057 176.123 176.117 0.104 0.000 1.012 66 I CA -0.685 60.651 61.300 0.060 0.000 1.119 66 I CB 1.357 39.377 38.000 0.034 0.000 1.261 66 I HN 0.713 nan 8.210 nan 0.000 0.448 67 C N 5.461 124.810 119.300 0.082 0.000 4.350 67 C HA -0.162 4.305 4.460 0.011 0.000 0.302 67 C C 1.567 176.650 174.990 0.155 0.000 1.390 67 C CA 0.715 59.800 59.018 0.112 0.000 2.016 67 C CB -2.375 25.437 27.740 0.120 0.000 1.271 67 C HN 1.308 nan 8.230 nan 0.000 0.760 68 G N -0.280 108.570 108.800 0.083 0.000 2.179 68 G HA2 -0.262 3.705 3.960 0.011 0.000 0.257 68 G HA3 -0.262 3.705 3.960 0.011 0.000 0.257 68 G C -0.352 174.528 174.900 -0.033 0.000 1.010 68 G CA 0.846 45.958 45.100 0.019 0.000 0.736 68 G HN 0.964 nan 8.290 nan 0.000 0.513 69 H N 0.032 119.103 119.070 0.003 0.000 2.539 69 H HA 0.499 5.061 4.556 0.010 0.000 0.332 69 H C 0.292 175.622 175.328 0.003 0.000 1.031 69 H CA -0.548 55.503 56.048 0.004 0.000 1.206 69 H CB 1.010 30.775 29.762 0.005 0.000 1.446 69 H HN 0.206 nan 8.280 nan 0.000 0.496 70 K N 2.436 122.881 120.400 0.074 0.000 2.276 70 K HA 0.663 4.989 4.320 0.011 0.000 0.283 70 K C -0.543 176.094 176.600 0.062 0.000 1.044 70 K CA -0.433 55.886 56.287 0.052 0.000 0.944 70 K CB 1.253 33.766 32.500 0.022 0.000 1.012 70 K HN 0.599 nan 8.250 nan 0.000 0.472 71 A N 3.610 126.459 122.820 0.050 0.000 2.569 71 A HA 0.728 5.054 4.320 0.011 0.000 0.290 71 A C -1.108 176.495 177.584 0.032 0.000 1.136 71 A CA -0.838 51.224 52.037 0.042 0.000 0.710 71 A CB 1.221 20.245 19.000 0.041 0.000 1.303 71 A HN 0.617 nan 8.150 nan 0.000 0.413 72 I N 0.358 120.946 120.570 0.030 0.000 2.545 72 I HA 0.701 4.877 4.170 0.011 0.000 0.292 72 I C 0.457 176.592 176.117 0.032 0.000 1.040 72 I CA -0.224 61.093 61.300 0.030 0.000 1.068 72 I CB 1.984 40.001 38.000 0.029 0.000 1.251 72 I HN 1.029 nan 8.210 nan 0.000 0.424 73 G N 3.297 112.119 108.800 0.037 0.000 2.428 73 G HA2 0.287 4.254 3.960 0.011 0.000 0.304 73 G HA3 0.287 4.254 3.960 0.011 0.000 0.304 73 G C -1.308 173.625 174.900 0.054 0.000 1.303 73 G CA -0.475 44.650 45.100 0.040 0.000 0.825 73 G HN 0.368 nan 8.290 nan 0.000 0.484 74 T N 0.104 114.693 114.554 0.057 0.000 2.907 74 T HA 0.520 4.876 4.350 0.011 0.000 0.298 74 T C -0.219 174.528 174.700 0.078 0.000 1.017 74 T CA 0.022 62.169 62.100 0.079 0.000 1.118 74 T CB 1.346 70.256 68.868 0.070 0.000 0.948 74 T HN 0.600 nan 8.240 nan 0.000 0.531 75 V N 4.758 124.740 119.914 0.114 0.000 2.525 75 V HA 0.391 4.518 4.120 0.011 0.000 0.299 75 V C -0.274 175.910 176.094 0.151 0.000 1.034 75 V CA -0.881 61.477 62.300 0.097 0.000 0.863 75 V CB 1.556 33.411 31.823 0.053 0.000 0.999 75 V HN 0.703 nan 8.190 nan 0.000 0.423 76 L N 5.193 126.479 121.223 0.104 0.000 2.292 76 L HA 0.673 5.019 4.340 0.011 0.000 0.284 76 L C -0.524 176.394 176.870 0.081 0.000 1.065 76 L CA -0.662 54.242 54.840 0.107 0.000 0.806 76 L CB 1.537 43.637 42.059 0.068 0.000 1.175 76 L HN 0.334 nan 8.230 nan 0.000 0.431 77 V N 2.128 122.100 119.914 0.095 0.000 2.487 77 V HA 0.943 5.070 4.120 0.011 0.000 0.298 77 V C 0.346 176.439 176.094 -0.001 0.000 1.028 77 V CA -0.250 62.072 62.300 0.038 0.000 0.860 77 V CB 1.322 33.170 31.823 0.041 0.000 0.991 77 V HN 1.013 nan 8.190 nan 0.000 0.427 78 G N 4.970 113.762 108.800 -0.014 0.000 2.340 78 G HA2 0.434 4.401 3.960 0.011 0.000 0.299 78 G HA3 0.434 4.401 3.960 0.011 0.000 0.299 78 G C -3.149 171.742 174.900 -0.015 0.000 1.291 78 G CA -0.561 44.528 45.100 -0.019 0.000 0.841 78 G HN 0.384 nan 8.290 nan 0.000 0.500 79 P HA 0.170 nan 4.420 nan 0.000 0.232 79 P C 0.340 177.637 177.300 -0.006 0.000 1.738 79 P CA 0.365 63.460 63.100 -0.008 0.000 0.948 79 P CB -0.274 31.424 31.700 -0.003 0.000 1.943 80 T N 1.961 116.510 114.554 -0.009 0.000 2.910 80 T HA 0.274 4.631 4.350 0.011 0.000 0.293 80 T C -1.053 173.640 174.700 -0.012 0.000 1.015 80 T CA -1.686 60.407 62.100 -0.011 0.000 1.094 80 T CB 0.583 69.444 68.868 -0.012 0.000 0.968 80 T HN 0.080 nan 8.240 nan 0.000 0.521 81 P HA 0.210 nan 4.420 nan 0.000 0.236 81 P C -0.072 177.220 177.300 -0.012 0.000 1.177 81 P CA 0.232 63.325 63.100 -0.012 0.000 0.773 81 P CB 0.303 31.995 31.700 -0.013 0.000 0.878 82 V N 0.419 120.325 119.914 -0.014 0.000 2.851 82 V HA 0.337 4.464 4.120 0.011 0.000 0.307 82 V C -1.331 174.756 176.094 -0.013 0.000 1.129 82 V CA -1.035 61.258 62.300 -0.013 0.000 0.932 82 V CB 2.161 33.976 31.823 -0.013 0.000 1.024 82 V HN -0.173 nan 8.190 nan 0.000 0.426 83 N N 5.924 124.617 118.700 -0.012 0.000 2.468 83 N HA 0.354 5.100 4.740 0.011 0.000 0.265 83 N C -0.708 174.796 175.510 -0.010 0.000 1.199 83 N CA 0.042 53.085 53.050 -0.011 0.000 0.928 83 N CB 0.754 39.234 38.487 -0.011 0.000 1.059 83 N HN 0.467 nan 8.380 nan 0.000 0.467 84 I N 3.538 124.102 120.570 -0.009 0.000 2.465 84 I HA 0.345 4.521 4.170 0.011 0.000 0.291 84 I C -0.073 176.040 176.117 -0.006 0.000 1.014 84 I CA -0.629 60.665 61.300 -0.009 0.000 1.093 84 I CB 1.603 39.596 38.000 -0.011 0.000 1.267 84 I HN 0.201 nan 8.210 nan 0.000 0.431 85 I N 5.238 125.804 120.570 -0.006 0.000 2.312 85 I HA 0.391 4.568 4.170 0.011 0.000 0.290 85 I C 0.876 176.989 176.117 -0.006 0.000 1.008 85 I CA -0.137 61.161 61.300 -0.005 0.000 1.226 85 I CB 0.854 38.851 38.000 -0.006 0.000 1.371 85 I HN 0.578 nan 8.210 nan 0.000 0.468 86 G N 5.504 114.302 108.800 -0.002 0.000 2.522 86 G HA2 0.374 4.341 3.960 0.011 0.000 0.304 86 G HA3 0.374 4.341 3.960 0.011 0.000 0.304 86 G C 0.900 175.799 174.900 -0.001 0.000 1.210 86 G CA -0.535 44.564 45.100 -0.002 0.000 0.960 86 G HN 0.597 nan 8.290 nan 0.000 0.497 87 R N 0.148 120.647 120.500 -0.001 0.000 2.117 87 R HA -0.164 4.183 4.340 0.011 0.000 0.243 87 R C 2.415 178.717 176.300 0.003 0.000 1.143 87 R CA 1.561 57.660 56.100 -0.001 0.000 0.968 87 R CB -0.227 30.074 30.300 0.001 0.000 0.863 87 R HN 0.752 nan 8.270 nan 0.000 0.444 88 N N 1.203 119.908 118.700 0.009 0.000 2.272 88 N HA -0.199 4.548 4.740 0.011 0.000 0.185 88 N C 1.479 176.997 175.510 0.013 0.000 1.014 88 N CA 1.465 54.523 53.050 0.013 0.000 0.870 88 N CB -0.097 38.402 38.487 0.020 0.000 0.975 88 N HN 0.316 nan 8.380 nan 0.000 0.433 89 L N -0.238 120.990 121.223 0.009 0.000 2.537 89 L HA 0.227 4.574 4.340 0.011 0.000 0.224 89 L C 2.382 179.249 176.870 -0.005 0.000 1.065 89 L CA -0.063 54.781 54.840 0.007 0.000 0.860 89 L CB -0.021 42.044 42.059 0.010 0.000 1.086 89 L HN -0.021 nan 8.230 nan 0.000 0.482 90 L N 0.133 121.349 121.223 -0.011 0.000 2.083 90 L HA -0.191 4.155 4.340 0.011 0.000 0.209 90 L C 2.786 179.641 176.870 -0.026 0.000 1.083 90 L CA 1.948 56.773 54.840 -0.025 0.000 0.752 90 L CB -1.041 41.005 42.059 -0.022 0.000 0.899 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.622 110.925 114.554 -0.012 0.000 2.788 91 T HA -0.198 4.159 4.350 0.011 0.000 0.268 91 T C 1.830 176.526 174.700 -0.007 0.000 1.044 91 T CA 0.787 62.882 62.100 -0.008 0.000 1.139 91 T CB -0.227 68.641 68.868 0.000 0.000 0.867 91 T HN 0.234 nan 8.240 nan 0.000 0.454 92 Q N 1.356 121.155 119.800 -0.001 0.000 2.291 92 Q HA 0.125 4.472 4.340 0.011 0.000 0.205 92 Q C 2.353 178.361 176.000 0.014 0.000 0.970 92 Q CA 0.981 56.791 55.803 0.012 0.000 0.876 92 Q CB -0.472 28.278 28.738 0.021 0.000 0.935 92 Q HN 0.916 nan 8.270 nan 0.000 0.455 93 I N -4.405 116.149 120.570 -0.025 0.000 3.875 93 I HA 0.390 4.566 4.170 0.011 0.000 0.329 93 I C 0.849 176.887 176.117 -0.133 0.000 1.295 93 I CA 0.506 61.750 61.300 -0.092 0.000 1.129 93 I CB 0.011 37.884 38.000 -0.211 0.000 1.008 93 I HN 0.090 nan 8.210 nan 0.000 0.413 94 G N 1.385 110.150 108.800 -0.058 0.000 2.147 94 G HA2 -0.301 3.666 3.960 0.011 0.000 0.244 94 G HA3 -0.301 3.666 3.960 0.011 0.000 0.244 94 G C 0.233 175.098 174.900 -0.057 0.000 1.005 94 G CA 0.056 45.131 45.100 -0.042 0.000 0.713 94 G HN 0.603 nan 8.290 nan 0.000 0.515 95 C N 2.095 121.355 119.300 -0.067 0.000 2.593 95 C HA 0.800 5.266 4.460 0.011 0.000 0.409 95 C C 1.148 176.121 174.990 -0.028 0.000 1.304 95 C CA 0.816 59.799 59.018 -0.057 0.000 2.007 95 C CB -0.317 27.385 27.740 -0.063 0.000 2.614 95 C HN 1.080 nan 8.230 nan 0.000 0.585 96 T N 4.605 119.148 114.554 -0.018 0.000 2.906 96 T HA 0.570 4.927 4.350 0.011 0.000 0.295 96 T C -0.770 173.936 174.700 0.011 0.000 1.075 96 T CA -0.820 61.279 62.100 -0.002 0.000 1.005 96 T CB 0.963 69.830 68.868 -0.001 0.000 1.136 96 T HN 0.621 nan 8.240 nan 0.000 0.498 97 L N 2.032 123.272 121.223 0.030 0.000 2.326 97 L HA 0.521 4.868 4.340 0.011 0.000 0.278 97 L C -0.317 176.610 176.870 0.095 0.000 1.092 97 L CA -0.598 54.281 54.840 0.064 0.000 0.810 97 L CB 0.652 42.762 42.059 0.086 0.000 1.153 97 L HN 0.747 nan 8.230 nan 0.000 0.439 98 N N 3.255 122.030 118.700 0.125 0.000 2.336 98 N HA 0.697 5.444 4.740 0.011 0.000 0.290 98 N C -1.199 174.447 175.510 0.226 0.000 1.058 98 N CA -0.509 52.605 53.050 0.106 0.000 0.865 98 N CB 1.996 40.508 38.487 0.040 0.000 1.581 98 N HN 0.395 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.933 119.950 -0.028 0.000 2.286 99 F HA 0.000 4.533 4.527 0.010 0.000 0.279 99 F CA 0.000 57.982 58.000 -0.031 0.000 1.383 99 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574