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 2nmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL TQIGATLNF 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.952 120.760 119.800 0.012 0.000 2.333 2 Q HA 0.655 4.995 4.340 -0.001 0.000 0.265 2 Q C -1.104 174.901 176.000 0.009 0.000 0.989 2 Q CA -0.597 55.210 55.803 0.007 0.000 0.842 2 Q CB 0.901 29.648 28.738 0.014 0.000 1.262 2 Q HN 0.401 nan 8.270 nan 0.000 0.451 3 I N 4.215 124.782 120.570 -0.005 0.000 2.339 3 I HA 0.254 4.424 4.170 -0.001 0.000 0.290 3 I C 0.596 176.695 176.117 -0.031 0.000 0.994 3 I CA -0.708 60.587 61.300 -0.007 0.000 1.191 3 I CB 1.611 39.602 38.000 -0.014 0.000 1.343 3 I HN 0.696 nan 8.210 nan 0.000 0.458 4 T N 3.676 118.216 114.554 -0.024 0.000 2.816 4 T HA 0.462 4.812 4.350 -0.001 0.000 0.282 4 T C 0.460 175.064 174.700 -0.161 0.000 0.993 4 T CA -0.556 61.478 62.100 -0.111 0.000 0.994 4 T CB 1.385 70.228 68.868 -0.041 0.000 1.025 4 T HN 0.500 nan 8.240 nan 0.000 0.529 5 L N -0.331 120.681 121.223 -0.352 0.000 3.014 5 L HA 0.329 4.668 4.340 -0.001 0.000 0.263 5 L C 1.189 177.922 176.870 -0.229 0.000 1.207 5 L CA -0.578 54.105 54.840 -0.261 0.000 1.017 5 L CB -0.156 41.747 42.059 -0.260 0.000 1.360 5 L HN 0.774 nan 8.230 nan 0.000 0.560 6 W N 0.956 122.250 121.300 -0.009 0.000 2.374 6 W HA -0.080 4.580 4.660 -0.001 0.000 0.288 6 W C 1.173 177.687 176.519 -0.010 0.000 1.218 6 W CA 0.404 57.744 57.345 -0.009 0.000 1.245 6 W CB 0.143 29.599 29.460 -0.006 0.000 1.126 6 W HN -0.055 nan 8.180 nan 0.000 0.545 7 K N 0.204 120.708 120.400 0.174 0.000 2.352 7 K HA 0.388 4.708 4.320 -0.001 0.000 0.240 7 K C -0.296 176.330 176.600 0.043 0.000 1.017 7 K CA -1.250 55.096 56.287 0.098 0.000 0.851 7 K CB 0.914 33.470 32.500 0.092 0.000 1.261 7 K HN -0.213 nan 8.250 nan 0.000 0.451 8 R N 2.156 122.672 120.500 0.027 0.000 2.538 8 R HA 0.025 4.365 4.340 -0.001 0.000 0.282 8 R C -1.859 174.444 176.300 0.005 0.000 1.009 8 R CA -0.866 55.238 56.100 0.007 0.000 1.063 8 R CB -0.213 30.090 30.300 0.005 0.000 0.945 8 R HN 0.260 nan 8.270 nan 0.000 0.414 9 P HA 0.075 nan 4.420 nan 0.000 0.247 9 P C -0.775 176.521 177.300 -0.006 0.000 1.756 9 P CA 0.133 63.228 63.100 -0.008 0.000 1.117 9 P CB 0.204 31.891 31.700 -0.022 0.000 1.869 10 L N 3.489 124.712 121.223 0.001 0.000 2.312 10 L HA 0.540 4.880 4.340 -0.001 0.000 0.281 10 L C 0.849 177.721 176.870 0.004 0.000 1.070 10 L CA -0.830 54.011 54.840 0.001 0.000 0.805 10 L CB 1.614 43.675 42.059 0.004 0.000 1.174 10 L HN 0.142 nan 8.230 nan 0.000 0.434 11 V N -0.939 118.976 119.914 0.002 0.000 3.130 11 V HA 0.594 4.714 4.120 -0.001 0.000 0.310 11 V C -0.139 175.959 176.094 0.007 0.000 1.158 11 V CA -0.675 61.629 62.300 0.007 0.000 1.029 11 V CB 1.888 33.714 31.823 0.006 0.000 1.057 11 V HN 0.635 nan 8.190 nan 0.000 0.436 12 T N 4.187 118.748 114.554 0.012 0.000 2.832 12 T HA 0.655 5.005 4.350 -0.001 0.000 0.296 12 T C 0.020 174.728 174.700 0.013 0.000 0.968 12 T CA 0.194 62.300 62.100 0.010 0.000 1.107 12 T CB 0.440 69.314 68.868 0.011 0.000 0.916 12 T HN 0.969 nan 8.240 nan 0.000 0.517 13 I N -0.284 120.290 120.570 0.007 0.000 2.846 13 I HA 0.744 4.913 4.170 -0.001 0.000 0.307 13 I C -0.652 175.467 176.117 0.002 0.000 1.053 13 I CA -1.206 60.098 61.300 0.007 0.000 1.050 13 I CB 2.161 40.162 38.000 0.003 0.000 1.239 13 I HN 0.328 nan 8.210 nan 0.000 0.439 14 K N 5.246 125.647 120.400 0.003 0.000 2.413 14 K HA 0.663 4.983 4.320 -0.001 0.000 0.257 14 K C -1.832 174.763 176.600 -0.009 0.000 0.946 14 K CA -0.705 55.580 56.287 -0.004 0.000 0.823 14 K CB 2.094 34.593 32.500 -0.002 0.000 1.109 14 K HN 0.823 nan 8.250 nan 0.000 0.427 15 I N 2.254 122.813 120.570 -0.018 0.000 2.644 15 I HA 0.313 4.482 4.170 -0.001 0.000 0.291 15 I C 0.343 176.436 176.117 -0.041 0.000 1.180 15 I CA 0.112 61.395 61.300 -0.029 0.000 1.040 15 I CB 1.765 39.744 38.000 -0.035 0.000 1.255 15 I HN 0.867 nan 8.210 nan 0.000 0.422 16 G N 4.572 113.344 108.800 -0.047 0.000 2.225 16 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.267 16 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.267 16 G C 1.071 175.948 174.900 -0.038 0.000 1.024 16 G CA 0.561 45.629 45.100 -0.054 0.000 0.784 16 G HN 2.120 nan 8.290 nan 0.000 0.507 17 G N -2.079 106.705 108.800 -0.026 0.000 2.184 17 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.264 17 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.264 17 G C 0.233 175.122 174.900 -0.019 0.000 0.975 17 G CA 1.142 46.230 45.100 -0.020 0.000 0.642 17 G HN 1.220 nan 8.290 nan 0.000 0.536 18 Q N -0.376 119.410 119.800 -0.023 0.000 2.282 18 Q HA 0.698 5.038 4.340 -0.001 0.000 0.260 18 Q C 0.012 176.002 176.000 -0.016 0.000 0.964 18 Q CA -0.738 55.053 55.803 -0.020 0.000 0.880 18 Q CB 1.978 30.700 28.738 -0.027 0.000 1.286 18 Q HN 0.330 nan 8.270 nan 0.000 0.445 19 L N 2.617 123.833 121.223 -0.012 0.000 2.292 19 L HA 0.450 4.790 4.340 -0.001 0.000 0.284 19 L C -0.096 176.769 176.870 -0.009 0.000 1.065 19 L CA -0.059 54.776 54.840 -0.008 0.000 0.806 19 L CB 0.611 42.667 42.059 -0.005 0.000 1.175 19 L HN 0.449 nan 8.230 nan 0.000 0.431 20 K N 2.235 122.630 120.400 -0.008 0.000 2.480 20 K HA 0.482 4.801 4.320 -0.001 0.000 0.258 20 K C -1.256 175.341 176.600 -0.005 0.000 0.990 20 K CA -1.061 55.221 56.287 -0.009 0.000 0.857 20 K CB 2.319 34.811 32.500 -0.013 0.000 1.384 20 K HN 0.319 nan 8.250 nan 0.000 0.446 21 E N 0.776 120.973 120.200 -0.005 0.000 2.216 21 E HA 0.589 4.939 4.350 -0.001 0.000 0.279 21 E C -1.058 175.539 176.600 -0.004 0.000 0.997 21 E CA -0.518 55.880 56.400 -0.003 0.000 0.817 21 E CB 1.929 31.628 29.700 -0.001 0.000 1.096 21 E HN 0.665 nan 8.360 nan 0.000 0.393 22 A N 2.349 125.167 122.820 -0.004 0.000 2.587 22 A HA 0.547 4.866 4.320 -0.001 0.000 0.293 22 A C -1.470 176.111 177.584 -0.007 0.000 1.087 22 A CA -0.727 51.306 52.037 -0.006 0.000 0.692 22 A CB 1.213 20.209 19.000 -0.006 0.000 1.291 22 A HN 0.428 nan 8.150 nan 0.000 0.407 23 L N 1.476 122.694 121.223 -0.009 0.000 2.276 23 L HA 0.518 4.857 4.340 -0.001 0.000 0.286 23 L C -0.644 176.217 176.870 -0.015 0.000 1.061 23 L CA -0.196 54.637 54.840 -0.011 0.000 0.807 23 L CB 0.589 42.640 42.059 -0.013 0.000 1.177 23 L HN 0.574 nan 8.230 nan 0.000 0.429 24 L N 5.136 126.349 121.223 -0.018 0.000 2.385 24 L HA 0.250 4.589 4.340 -0.001 0.000 0.281 24 L C -0.384 176.472 176.870 -0.024 0.000 1.106 24 L CA 0.024 54.851 54.840 -0.022 0.000 0.856 24 L CB 0.190 42.232 42.059 -0.027 0.000 1.186 24 L HN 0.585 nan 8.230 nan 0.000 0.453 25 D N 1.937 122.324 120.400 -0.022 0.000 2.408 25 D HA 0.095 4.735 4.640 -0.001 0.000 0.261 25 D C 1.221 177.508 176.300 -0.022 0.000 1.190 25 D CA -0.358 53.628 54.000 -0.023 0.000 0.910 25 D CB 1.320 42.107 40.800 -0.021 0.000 1.097 25 D HN 0.578 nan 8.370 nan 0.000 0.522 26 T N -0.481 114.059 114.554 -0.023 0.000 2.962 26 T HA -0.018 4.331 4.350 -0.001 0.000 0.270 26 T C 1.733 176.422 174.700 -0.018 0.000 1.088 26 T CA 0.833 62.921 62.100 -0.019 0.000 1.127 26 T CB 0.011 68.869 68.868 -0.017 0.000 0.883 26 T HN 0.281 nan 8.240 nan 0.000 0.493 27 G N 0.663 109.449 108.800 -0.024 0.000 2.920 27 G HA2 0.496 4.456 3.960 -0.001 0.000 0.208 27 G HA3 0.496 4.456 3.960 -0.001 0.000 0.208 27 G C 0.402 175.288 174.900 -0.024 0.000 1.159 27 G CA 0.036 45.121 45.100 -0.025 0.000 0.784 27 G HN 0.839 nan 8.290 nan 0.000 0.535 28 A N 0.271 123.079 122.820 -0.020 0.000 2.288 28 A HA 0.544 4.864 4.320 -0.001 0.000 0.320 28 A C 0.652 178.230 177.584 -0.010 0.000 1.217 28 A CA -0.504 51.522 52.037 -0.018 0.000 0.840 28 A CB 0.982 19.972 19.000 -0.017 0.000 1.179 28 A HN 0.032 nan 8.150 nan 0.000 0.504 29 D N 0.828 121.223 120.400 -0.007 0.000 2.144 29 D HA -0.044 4.596 4.640 -0.001 0.000 0.200 29 D C -0.076 176.228 176.300 0.006 0.000 0.978 29 D CA 1.581 55.582 54.000 0.001 0.000 0.833 29 D CB 0.235 41.038 40.800 0.005 0.000 0.961 29 D HN 0.614 nan 8.370 nan 0.000 0.470 30 D N -0.676 119.728 120.400 0.007 0.000 2.423 30 D HA 0.259 4.899 4.640 -0.001 0.000 0.235 30 D C -0.402 175.904 176.300 0.011 0.000 1.011 30 D CA -0.342 53.666 54.000 0.014 0.000 0.963 30 D CB 1.664 42.477 40.800 0.021 0.000 1.349 30 D HN -0.278 nan 8.370 nan 0.000 0.508 31 T N 0.629 115.193 114.554 0.017 0.000 2.744 31 T HA 0.457 4.807 4.350 -0.001 0.000 0.291 31 T C -0.145 174.566 174.700 0.019 0.000 0.957 31 T CA -0.469 61.640 62.100 0.014 0.000 1.002 31 T CB 0.739 69.616 68.868 0.016 0.000 0.919 31 T HN 0.052 nan 8.240 nan 0.000 0.468 32 V N 5.413 125.333 119.914 0.010 0.000 2.525 32 V HA 0.538 4.658 4.120 -0.001 0.000 0.299 32 V C -0.631 175.464 176.094 0.001 0.000 1.034 32 V CA -0.955 61.351 62.300 0.010 0.000 0.863 32 V CB 1.662 33.489 31.823 0.006 0.000 0.999 32 V HN 0.708 nan 8.190 nan 0.000 0.423 33 I N 2.435 123.005 120.570 -0.000 0.000 2.646 33 I HA 0.490 4.660 4.170 -0.001 0.000 0.299 33 I C 0.562 176.669 176.117 -0.016 0.000 1.036 33 I CA -0.751 60.541 61.300 -0.012 0.000 1.074 33 I CB 2.142 40.129 38.000 -0.022 0.000 1.258 33 I HN 0.695 nan 8.210 nan 0.000 0.430 34 E N 2.984 123.172 120.200 -0.020 0.000 2.442 34 E HA -0.000 4.349 4.350 -0.001 0.000 0.260 34 E C -0.183 176.398 176.600 -0.032 0.000 1.148 34 E CA -0.354 56.033 56.400 -0.022 0.000 0.976 34 E CB 0.551 30.239 29.700 -0.020 0.000 0.967 34 E HN 0.309 nan 8.360 nan 0.000 0.454 35 E N 1.585 121.765 120.200 -0.033 0.000 2.558 35 E HA -0.035 4.315 4.350 -0.001 0.000 0.255 35 E C 0.004 176.574 176.600 -0.050 0.000 0.968 35 E CA 0.928 57.302 56.400 -0.043 0.000 0.939 35 E CB 0.143 29.820 29.700 -0.040 0.000 0.921 35 E HN 0.391 nan 8.360 nan 0.000 0.477 36 M N -0.751 118.809 119.600 -0.068 0.000 2.732 36 M HA 0.382 4.861 4.480 -0.001 0.000 0.272 36 M C -0.888 175.347 176.300 -0.109 0.000 1.203 36 M CA -0.861 54.391 55.300 -0.079 0.000 0.841 36 M CB 1.659 34.209 32.600 -0.083 0.000 1.685 36 M HN -0.040 nan 8.290 nan 0.000 0.492 37 S N 1.627 117.266 115.700 -0.101 0.000 2.545 37 S HA 0.768 5.238 4.470 -0.001 0.000 0.275 37 S C -0.644 173.835 174.600 -0.203 0.000 1.299 37 S CA -0.627 57.504 58.200 -0.116 0.000 1.048 37 S CB 0.467 63.633 63.200 -0.056 0.000 0.938 37 S HN 0.484 nan 8.310 nan 0.000 0.496 38 L N 3.955 124.973 121.223 -0.342 0.000 2.354 38 L HA 0.585 4.925 4.340 -0.001 0.000 0.264 38 L C -2.128 174.634 176.870 -0.181 0.000 1.008 38 L CA -2.188 52.406 54.840 -0.410 0.000 0.819 38 L CB 1.942 43.479 42.059 -0.869 0.000 1.339 38 L HN 0.424 nan 8.230 nan 0.000 0.420 39 P HA 0.445 nan 4.420 nan 0.000 0.276 39 P C -0.015 177.393 177.300 0.180 0.000 1.244 39 P CA 0.186 63.326 63.100 0.066 0.000 0.801 39 P CB 1.351 33.073 31.700 0.037 0.000 1.006 40 G N 0.618 109.539 108.800 0.203 0.000 2.627 40 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.214 40 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.214 40 G C -0.631 174.428 174.900 0.266 0.000 1.331 40 G CA -0.771 44.451 45.100 0.203 0.000 0.891 40 G HN 0.733 nan 8.290 nan 0.000 0.539 41 R N 0.015 120.609 120.500 0.156 0.000 2.560 41 R HA 0.578 4.917 4.340 -0.001 0.000 0.270 41 R C 0.221 176.543 176.300 0.036 0.000 1.074 41 R CA 0.122 56.249 56.100 0.045 0.000 1.140 41 R CB 0.657 30.923 30.300 -0.057 0.000 1.073 41 R HN 0.870 nan 8.270 nan 0.000 0.527 42 W N 0.862 122.021 121.300 -0.235 0.000 3.047 42 W HA 0.554 5.214 4.660 0.001 0.000 0.341 42 W C -1.355 175.020 176.519 -0.239 0.000 1.225 42 W CA -0.979 56.108 57.345 -0.429 0.000 1.150 42 W CB 0.650 29.544 29.460 -0.945 0.000 1.470 42 W HN 0.474 nan 8.180 nan 0.000 0.578 43 K N 1.004 121.461 120.400 0.095 0.000 2.508 43 K HA 0.611 4.931 4.320 -0.001 0.000 0.260 43 K C -2.955 173.810 176.600 0.275 0.000 0.949 43 K CA -1.804 54.507 56.287 0.040 0.000 0.834 43 K CB 2.549 35.018 32.500 -0.051 0.000 1.365 43 K HN 0.013 nan 8.250 nan 0.000 0.437 44 P HA 0.171 nan 4.420 nan 0.000 0.274 44 P C -1.342 176.026 177.300 0.114 0.000 1.231 44 P CA -0.299 62.937 63.100 0.227 0.000 0.790 44 P CB 0.962 32.783 31.700 0.202 0.000 0.951 45 K N 1.701 122.158 120.400 0.094 0.000 2.527 45 K HA 0.482 4.801 4.320 -0.001 0.000 0.260 45 K C -1.053 175.594 176.600 0.078 0.000 0.937 45 K CA -0.719 55.612 56.287 0.074 0.000 0.826 45 K CB 1.585 34.129 32.500 0.073 0.000 1.359 45 K HN 0.350 nan 8.250 nan 0.000 0.434 46 M N 5.395 125.047 119.600 0.085 0.000 2.205 46 M HA 0.425 4.905 4.480 -0.001 0.000 0.344 46 M C -0.233 176.213 176.300 0.242 0.000 1.085 46 M CA -0.728 54.657 55.300 0.141 0.000 1.001 46 M CB 0.810 33.447 32.600 0.062 0.000 1.626 46 M HN 0.582 nan 8.290 nan 0.000 0.442 47 I N -0.342 120.386 120.570 0.263 0.000 2.689 47 I HA 0.991 5.161 4.170 -0.001 0.000 0.299 47 I C -0.149 175.986 176.117 0.030 0.000 1.059 47 I CA -0.758 60.648 61.300 0.178 0.000 1.055 47 I CB 2.323 40.364 38.000 0.069 0.000 1.243 47 I HN 0.623 nan 8.210 nan 0.000 0.425 48 G N 2.087 110.716 108.800 -0.285 0.000 2.473 48 G HA2 0.833 4.793 3.960 -0.001 0.000 0.321 48 G HA3 0.833 4.793 3.960 -0.001 0.000 0.321 48 G C -0.671 173.986 174.900 -0.406 0.000 1.200 48 G CA -0.513 44.093 45.100 -0.822 0.000 0.963 48 G HN 1.154 nan 8.290 nan 0.000 0.483 49 G N -1.039 107.534 108.800 -0.377 0.000 2.588 49 G HA2 0.345 4.305 3.960 -0.001 0.000 0.281 49 G HA3 0.345 4.305 3.960 -0.001 0.000 0.281 49 G C 0.796 175.592 174.900 -0.174 0.000 1.223 49 G CA -0.426 44.548 45.100 -0.210 0.000 0.871 49 G HN 0.454 nan 8.290 nan 0.000 0.492 50 I N 1.002 121.507 120.570 -0.108 0.000 2.194 50 I HA -0.131 4.039 4.170 -0.001 0.000 0.246 50 I C 2.390 178.465 176.117 -0.070 0.000 1.093 50 I CA 2.435 63.688 61.300 -0.077 0.000 1.355 50 I CB -0.539 37.430 38.000 -0.053 0.000 1.046 50 I HN 0.556 nan 8.210 nan 0.000 0.413 51 G N -0.689 108.071 108.800 -0.066 0.000 3.393 51 G HA2 0.464 4.424 3.960 -0.001 0.000 0.255 51 G HA3 0.464 4.424 3.960 -0.001 0.000 0.255 51 G C 0.633 175.515 174.900 -0.030 0.000 1.097 51 G CA 0.540 45.618 45.100 -0.036 0.000 0.780 51 G HN 0.649 nan 8.290 nan 0.000 0.540 52 G N -0.426 108.325 108.800 -0.082 0.000 2.337 52 G HA2 0.075 4.035 3.960 -0.001 0.000 0.197 52 G HA3 0.075 4.035 3.960 -0.001 0.000 0.197 52 G C -1.023 173.769 174.900 -0.179 0.000 1.238 52 G CA -0.999 44.073 45.100 -0.046 0.000 1.119 52 G HN 0.245 nan 8.290 nan 0.000 0.514 53 F N 0.914 120.866 119.950 0.002 0.000 2.492 53 F HA 0.804 5.330 4.527 -0.001 0.000 0.327 53 F C 0.951 176.753 175.800 0.003 0.000 1.079 53 F CA -0.451 57.551 58.000 0.003 0.000 0.967 53 F CB 1.884 40.887 39.000 0.005 0.000 1.169 53 F HN 0.648 nan 8.300 nan 0.000 0.472 54 I N -0.622 120.053 120.570 0.174 0.000 2.740 54 I HA 0.572 4.742 4.170 -0.001 0.000 0.303 54 I C -1.053 175.130 176.117 0.110 0.000 1.044 54 I CA -1.084 60.280 61.300 0.106 0.000 1.064 54 I CB 2.154 40.184 38.000 0.049 0.000 1.249 54 I HN 0.464 nan 8.210 nan 0.000 0.433 55 K N 4.428 124.871 120.400 0.072 0.000 2.201 55 K HA 0.626 4.945 4.320 -0.001 0.000 0.278 55 K C -0.771 175.847 176.600 0.031 0.000 1.027 55 K CA -0.569 55.751 56.287 0.056 0.000 0.909 55 K CB 1.391 33.916 32.500 0.043 0.000 1.062 55 K HN 0.675 nan 8.250 nan 0.000 0.465 56 V N 0.861 120.794 119.914 0.032 0.000 3.141 56 V HA 0.622 4.741 4.120 -0.001 0.000 0.312 56 V C -0.931 175.154 176.094 -0.016 0.000 1.157 56 V CA -1.265 61.038 62.300 0.004 0.000 1.041 56 V CB 1.800 33.639 31.823 0.027 0.000 1.071 56 V HN 0.748 nan 8.190 nan 0.000 0.441 57 R N 1.542 121.993 120.500 -0.083 0.000 2.294 57 R HA 0.466 4.805 4.340 -0.001 0.000 0.319 57 R C -0.627 175.652 176.300 -0.034 0.000 0.984 57 R CA -0.421 55.583 56.100 -0.161 0.000 0.861 57 R CB 1.675 31.615 30.300 -0.600 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.548 123.354 119.800 0.010 0.000 2.331 58 Q HA 0.186 4.526 4.340 -0.001 0.000 0.257 58 Q C -1.432 174.555 176.000 -0.023 0.000 0.957 58 Q CA -0.431 55.401 55.803 0.047 0.000 0.923 58 Q CB 0.672 29.450 28.738 0.066 0.000 1.212 58 Q HN 0.510 nan 8.270 nan 0.000 0.443 59 Y N 2.588 122.956 120.300 0.114 0.000 2.331 59 Y HA 0.301 4.851 4.550 -0.001 0.000 0.338 59 Y C -0.103 175.841 175.900 0.074 0.000 0.992 59 Y CA -0.746 57.421 58.100 0.111 0.000 1.121 59 Y CB 1.340 39.850 38.460 0.083 0.000 1.184 59 Y HN 0.578 nan 8.280 nan 0.000 0.469 60 D N 2.139 122.656 120.400 0.195 0.000 2.332 60 D HA 0.189 4.829 4.640 -0.001 0.000 0.252 60 D C -0.348 176.020 176.300 0.113 0.000 1.050 60 D CA -0.380 53.694 54.000 0.124 0.000 0.970 60 D CB 1.166 42.014 40.800 0.080 0.000 1.141 60 D HN 0.572 nan 8.370 nan 0.000 0.485 61 Q N -0.154 119.693 119.800 0.079 0.000 2.460 61 Q HA -0.159 4.181 4.340 -0.001 0.000 0.311 61 Q C -0.619 175.416 176.000 0.059 0.000 1.396 61 Q CA 0.382 56.221 55.803 0.060 0.000 0.838 61 Q CB -0.914 27.856 28.738 0.053 0.000 1.140 61 Q HN 0.356 nan 8.270 nan 0.000 0.415 62 I N 1.237 121.841 120.570 0.057 0.000 2.336 62 I HA 0.370 4.540 4.170 -0.001 0.000 0.292 62 I C 0.871 177.002 176.117 0.022 0.000 0.991 62 I CA -0.615 60.706 61.300 0.035 0.000 1.227 62 I CB 1.148 39.165 38.000 0.028 0.000 1.366 62 I HN 0.180 nan 8.210 nan 0.000 0.466 63 I N 6.826 127.404 120.570 0.013 0.000 2.472 63 I HA 0.406 4.576 4.170 -0.001 0.000 0.290 63 I C -0.021 176.100 176.117 0.005 0.000 1.016 63 I CA -0.301 61.007 61.300 0.012 0.000 1.348 63 I CB 1.677 39.683 38.000 0.010 0.000 1.417 63 I HN 0.463 nan 8.210 nan 0.000 0.521 64 I N 4.836 125.413 120.570 0.011 0.000 2.802 64 I HA 0.336 4.506 4.170 -0.001 0.000 0.298 64 I C -1.115 175.013 176.117 0.019 0.000 1.176 64 I CA -0.387 60.919 61.300 0.009 0.000 1.025 64 I CB 2.213 40.218 38.000 0.009 0.000 1.243 64 I HN 0.584 nan 8.210 nan 0.000 0.424 65 E N 7.356 127.567 120.200 0.018 0.000 2.151 65 E HA 0.509 4.859 4.350 -0.001 0.000 0.275 65 E C -1.230 175.393 176.600 0.039 0.000 0.936 65 E CA -0.482 55.937 56.400 0.031 0.000 0.777 65 E CB 2.203 31.915 29.700 0.020 0.000 1.108 65 E HN 0.406 nan 8.360 nan 0.000 0.401 66 I N 2.312 122.920 120.570 0.063 0.000 2.411 66 I HA 0.291 4.461 4.170 -0.001 0.000 0.284 66 I C 0.366 176.538 176.117 0.091 0.000 1.012 66 I CA -0.528 60.803 61.300 0.053 0.000 1.119 66 I CB 1.595 39.612 38.000 0.028 0.000 1.261 66 I HN 0.735 nan 8.210 nan 0.000 0.448 67 A N 4.803 127.667 122.820 0.074 0.000 2.748 67 A HA -0.118 4.202 4.320 -0.001 0.000 0.297 67 A C 1.498 179.193 177.584 0.184 0.000 1.508 67 A CA 1.119 53.218 52.037 0.103 0.000 0.799 67 A CB -1.798 17.250 19.000 0.079 0.000 1.011 67 A HN 1.814 nan 8.150 nan 0.000 0.500 68 G N -2.822 106.050 108.800 0.120 0.000 2.175 68 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.244 68 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.244 68 G C -0.157 174.733 174.900 -0.017 0.000 0.982 68 G CA 0.788 45.915 45.100 0.046 0.000 0.641 68 G HN 1.682 nan 8.290 nan 0.000 0.527 69 H N 0.732 119.802 119.070 0.001 0.000 2.504 69 H HA 0.597 5.153 4.556 -0.001 0.000 0.322 69 H C 0.236 175.565 175.328 0.001 0.000 1.055 69 H CA -0.416 55.633 56.048 0.001 0.000 1.231 69 H CB 1.109 30.872 29.762 0.002 0.000 1.417 69 H HN 0.215 nan 8.280 nan 0.000 0.472 70 K N 2.004 122.450 120.400 0.077 0.000 2.298 70 K HA 0.670 4.989 4.320 -0.001 0.000 0.280 70 K C -0.480 176.152 176.600 0.055 0.000 1.032 70 K CA -0.379 55.938 56.287 0.049 0.000 0.958 70 K CB 1.066 33.579 32.500 0.021 0.000 0.978 70 K HN 0.674 nan 8.250 nan 0.000 0.472 71 A N 3.081 125.926 122.820 0.041 0.000 2.587 71 A HA 0.706 5.026 4.320 -0.001 0.000 0.293 71 A C -1.592 176.008 177.584 0.027 0.000 1.087 71 A CA -0.759 51.299 52.037 0.035 0.000 0.692 71 A CB 1.148 20.168 19.000 0.034 0.000 1.291 71 A HN 0.741 nan 8.150 nan 0.000 0.407 72 I N 0.358 120.944 120.570 0.026 0.000 2.647 72 I HA 0.778 4.948 4.170 -0.001 0.000 0.295 72 I C 0.133 176.266 176.117 0.028 0.000 1.078 72 I CA 0.212 61.527 61.300 0.026 0.000 1.048 72 I CB 2.158 40.172 38.000 0.025 0.000 1.239 72 I HN 1.235 nan 8.210 nan 0.000 0.421 73 G N 3.495 112.315 108.800 0.033 0.000 2.341 73 G HA2 0.218 4.178 3.960 -0.001 0.000 0.299 73 G HA3 0.218 4.178 3.960 -0.001 0.000 0.299 73 G C -1.370 173.561 174.900 0.051 0.000 1.274 73 G CA -0.589 44.534 45.100 0.038 0.000 0.853 73 G HN 0.451 nan 8.290 nan 0.000 0.493 74 T N 0.389 114.976 114.554 0.055 0.000 2.851 74 T HA 0.512 4.862 4.350 -0.001 0.000 0.298 74 T C -0.110 174.635 174.700 0.075 0.000 0.977 74 T CA 0.033 62.178 62.100 0.075 0.000 1.126 74 T CB 1.248 70.156 68.868 0.067 0.000 0.916 74 T HN 0.595 nan 8.240 nan 0.000 0.529 75 V N 5.149 125.127 119.914 0.105 0.000 2.540 75 V HA 0.440 4.560 4.120 -0.001 0.000 0.302 75 V C -0.180 176.001 176.094 0.145 0.000 1.035 75 V CA -0.918 61.437 62.300 0.092 0.000 0.873 75 V CB 1.637 33.492 31.823 0.053 0.000 0.992 75 V HN 0.711 nan 8.190 nan 0.000 0.428 76 L N 4.955 126.238 121.223 0.100 0.000 2.307 76 L HA 0.699 5.039 4.340 -0.001 0.000 0.282 76 L C -0.649 176.269 176.870 0.080 0.000 1.051 76 L CA -0.753 54.148 54.840 0.102 0.000 0.804 76 L CB 1.739 43.837 42.059 0.065 0.000 1.197 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 2.022 121.991 119.914 0.092 0.000 2.487 77 V HA 0.942 5.062 4.120 -0.001 0.000 0.298 77 V C 0.334 176.426 176.094 -0.002 0.000 1.028 77 V CA -0.214 62.110 62.300 0.041 0.000 0.860 77 V CB 1.357 33.214 31.823 0.057 0.000 0.991 77 V HN 1.029 nan 8.190 nan 0.000 0.427 78 G N 5.079 113.871 108.800 -0.014 0.000 2.341 78 G HA2 0.413 4.373 3.960 -0.001 0.000 0.299 78 G HA3 0.413 4.373 3.960 -0.001 0.000 0.299 78 G C -3.114 171.777 174.900 -0.016 0.000 1.274 78 G CA -0.443 44.643 45.100 -0.022 0.000 0.853 78 G HN 0.394 nan 8.290 nan 0.000 0.493 79 P HA 0.195 nan 4.420 nan 0.000 0.225 79 P C 0.263 177.560 177.300 -0.006 0.000 1.768 79 P CA 0.236 63.331 63.100 -0.008 0.000 0.943 79 P CB -0.149 31.548 31.700 -0.005 0.000 1.936 80 T N 1.820 116.369 114.554 -0.007 0.000 2.901 80 T HA 0.209 4.558 4.350 -0.001 0.000 0.301 80 T C -1.319 173.375 174.700 -0.010 0.000 1.012 80 T CA -1.456 60.639 62.100 -0.009 0.000 1.135 80 T CB 0.453 69.316 68.868 -0.009 0.000 0.936 80 T HN 0.024 nan 8.240 nan 0.000 0.539 81 P HA 0.245 nan 4.420 nan 0.000 0.226 81 P C -0.438 176.856 177.300 -0.011 0.000 1.153 81 P CA 0.302 63.395 63.100 -0.010 0.000 0.777 81 P CB 0.256 31.950 31.700 -0.011 0.000 0.794 82 A N -0.830 121.983 122.820 -0.011 0.000 2.574 82 A HA 0.488 4.808 4.320 -0.001 0.000 0.297 82 A C -0.997 176.580 177.584 -0.011 0.000 1.062 82 A CA -0.736 51.295 52.037 -0.011 0.000 0.686 82 A CB 0.831 19.825 19.000 -0.011 0.000 1.285 82 A HN -0.210 nan 8.150 nan 0.000 0.403 83 N N 0.799 119.493 118.700 -0.011 0.000 2.475 83 N HA 0.446 5.185 4.740 -0.001 0.000 0.267 83 N C -0.887 174.617 175.510 -0.010 0.000 1.169 83 N CA 0.537 53.581 53.050 -0.010 0.000 0.947 83 N CB 0.633 39.114 38.487 -0.011 0.000 1.061 83 N HN 0.551 nan 8.380 nan 0.000 0.466 84 I N 2.722 123.287 120.570 -0.009 0.000 2.533 84 I HA 0.289 4.458 4.170 -0.001 0.000 0.290 84 I C -0.423 175.690 176.117 -0.007 0.000 1.056 84 I CA -0.758 60.537 61.300 -0.010 0.000 1.057 84 I CB 2.003 39.996 38.000 -0.012 0.000 1.240 84 I HN 0.160 nan 8.210 nan 0.000 0.423 85 I N 5.264 125.829 120.570 -0.008 0.000 2.297 85 I HA 0.360 4.530 4.170 -0.001 0.000 0.291 85 I C 0.860 176.972 176.117 -0.009 0.000 1.033 85 I CA 0.068 61.363 61.300 -0.007 0.000 1.253 85 I CB 0.334 38.329 38.000 -0.009 0.000 1.396 85 I HN 0.637 nan 8.210 nan 0.000 0.476 86 G N 5.793 114.590 108.800 -0.004 0.000 2.568 86 G HA2 0.377 4.337 3.960 -0.001 0.000 0.293 86 G HA3 0.377 4.337 3.960 -0.001 0.000 0.293 86 G C 0.897 175.795 174.900 -0.004 0.000 1.347 86 G CA -0.516 44.581 45.100 -0.005 0.000 1.039 86 G HN 0.553 nan 8.290 nan 0.000 0.523 87 R N 0.138 120.637 120.500 -0.003 0.000 2.120 87 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 87 R C 2.412 178.713 176.300 0.002 0.000 1.123 87 R CA 1.412 57.511 56.100 -0.002 0.000 0.975 87 R CB -0.199 30.100 30.300 -0.001 0.000 0.866 87 R HN 0.704 nan 8.270 nan 0.000 0.446 88 N N 1.264 119.968 118.700 0.007 0.000 2.272 88 N HA -0.199 4.540 4.740 -0.001 0.000 0.185 88 N C 1.480 176.997 175.510 0.011 0.000 1.014 88 N CA 1.485 54.542 53.050 0.012 0.000 0.870 88 N CB -0.205 38.292 38.487 0.018 0.000 0.975 88 N HN 0.309 nan 8.380 nan 0.000 0.433 89 L N -0.333 120.894 121.223 0.008 0.000 2.470 89 L HA 0.230 4.569 4.340 -0.001 0.000 0.219 89 L C 2.404 179.273 176.870 -0.003 0.000 1.071 89 L CA -0.047 54.797 54.840 0.007 0.000 0.850 89 L CB -0.106 41.959 42.059 0.009 0.000 1.040 89 L HN -0.030 nan 8.230 nan 0.000 0.475 90 L N 0.238 121.456 121.223 -0.010 0.000 2.079 90 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 90 L C 2.842 179.700 176.870 -0.020 0.000 1.081 90 L CA 1.984 56.812 54.840 -0.021 0.000 0.752 90 L CB -1.058 40.988 42.059 -0.022 0.000 0.896 90 L HN 0.459 nan 8.230 nan 0.000 0.433 91 T N -3.431 111.118 114.554 -0.009 0.000 2.759 91 T HA -0.227 4.123 4.350 -0.001 0.000 0.269 91 T C 1.826 176.525 174.700 -0.002 0.000 1.042 91 T CA 0.954 63.051 62.100 -0.005 0.000 1.140 91 T CB -0.246 68.622 68.868 0.001 0.000 0.864 91 T HN 0.262 nan 8.240 nan 0.000 0.455 92 Q N 1.270 121.072 119.800 0.003 0.000 2.230 92 Q HA 0.139 4.479 4.340 -0.001 0.000 0.202 92 Q C 2.446 178.458 176.000 0.019 0.000 0.963 92 Q CA 1.086 56.897 55.803 0.013 0.000 0.866 92 Q CB -0.431 28.318 28.738 0.019 0.000 0.931 92 Q HN 0.914 nan 8.270 nan 0.000 0.452 93 I N -3.983 116.586 120.570 -0.003 0.000 3.793 93 I HA 0.338 4.507 4.170 -0.001 0.000 0.315 93 I C 0.860 176.945 176.117 -0.054 0.000 1.275 93 I CA 0.671 61.954 61.300 -0.028 0.000 1.214 93 I CB -0.076 37.857 38.000 -0.112 0.000 1.018 93 I HN 0.126 nan 8.210 nan 0.000 0.439 94 G N 1.719 110.503 108.800 -0.027 0.000 2.147 94 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.244 94 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.244 94 G C 0.350 175.225 174.900 -0.041 0.000 1.005 94 G CA 0.022 45.107 45.100 -0.024 0.000 0.713 94 G HN 0.947 nan 8.290 nan 0.000 0.515 95 A N 0.185 122.974 122.820 -0.052 0.000 2.440 95 A HA 0.790 5.109 4.320 -0.001 0.000 0.251 95 A C 0.813 178.379 177.584 -0.029 0.000 1.089 95 A CA 1.159 53.165 52.037 -0.052 0.000 0.779 95 A CB 0.454 19.420 19.000 -0.057 0.000 1.022 95 A HN 1.870 nan 8.150 nan 0.000 0.492 96 T N -0.069 114.471 114.554 -0.023 0.000 2.903 96 T HA 0.578 4.928 4.350 -0.001 0.000 0.299 96 T C -0.786 173.915 174.700 0.001 0.000 1.093 96 T CA -0.712 61.381 62.100 -0.011 0.000 1.002 96 T CB 1.117 69.977 68.868 -0.013 0.000 1.127 96 T HN 0.627 nan 8.240 nan 0.000 0.488 97 L N 2.358 123.594 121.223 0.023 0.000 2.275 97 L HA 0.562 4.902 4.340 -0.001 0.000 0.288 97 L C -0.599 176.323 176.870 0.087 0.000 1.046 97 L CA -0.294 54.584 54.840 0.062 0.000 0.805 97 L CB 0.662 42.768 42.059 0.079 0.000 1.193 97 L HN 0.719 nan 8.230 nan 0.000 0.426 98 N N 5.396 124.159 118.700 0.104 0.000 2.296 98 N HA 0.629 5.368 4.740 -0.001 0.000 0.294 98 N C -1.303 174.321 175.510 0.189 0.000 1.033 98 N CA -0.175 52.908 53.050 0.056 0.000 0.839 98 N CB 2.232 40.722 38.487 0.004 0.000 1.395 98 N HN 0.499 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574