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 1hvk_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 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 1.424 121.231 119.800 0.013 0.000 2.314 2 Q HA 0.328 nan 4.340 nan 0.000 0.259 2 Q C -0.667 175.342 176.000 0.015 0.000 0.951 2 Q CA -0.189 55.620 55.803 0.011 0.000 0.909 2 Q CB 0.916 29.666 28.738 0.020 0.000 1.236 2 Q HN 0.132 8.414 8.270 0.021 0.000 0.444 3 I N 5.171 125.743 120.570 0.003 0.000 2.339 3 I HA 0.117 nan 4.170 nan 0.000 0.290 3 I C -0.140 175.972 176.117 -0.009 0.000 0.994 3 I CA -0.464 60.839 61.300 0.006 0.000 1.191 3 I CB 0.456 38.453 38.000 -0.004 0.000 1.343 3 I HN 0.233 8.440 8.210 -0.006 0.000 0.458 4 T N 3.868 118.429 114.554 0.011 0.000 2.816 4 T HA 0.180 nan 4.350 nan 0.000 0.282 4 T C 0.179 174.817 174.700 -0.104 0.000 0.993 4 T CA -0.769 61.296 62.100 -0.059 0.000 0.994 4 T CB 1.119 70.009 68.868 0.037 0.000 1.025 4 T HN 0.151 8.421 8.240 0.051 0.000 0.529 5 L N -0.693 120.358 121.223 -0.286 0.000 2.910 5 L HA 0.419 nan 4.340 nan 0.000 0.252 5 L C 0.663 177.414 176.870 -0.199 0.000 1.195 5 L CA -0.153 54.558 54.840 -0.215 0.000 1.003 5 L CB -0.067 41.852 42.059 -0.235 0.000 1.328 5 L HN 0.145 8.096 8.230 -0.464 0.000 0.540 6 W N -0.275 121.019 121.300 -0.010 0.000 2.342 6 W HA -0.242 nan 4.660 nan 0.000 0.297 6 W C 0.791 177.303 176.519 -0.011 0.000 1.213 6 W CA 0.940 58.279 57.345 -0.011 0.000 1.251 6 W CB -0.190 29.266 29.460 -0.008 0.000 1.136 6 W HN -0.018 7.928 8.180 -0.285 0.063 0.526 7 Q N -1.723 118.218 119.800 0.235 0.000 2.333 7 Q HA 0.243 nan 4.340 nan 0.000 0.266 7 Q C -1.061 174.976 176.000 0.061 0.000 1.053 7 Q CA -1.264 54.614 55.803 0.125 0.000 0.890 7 Q CB 1.678 30.483 28.738 0.112 0.000 1.337 7 Q HN -0.681 7.733 8.270 0.249 0.006 0.474 8 R N 1.213 121.736 120.500 0.039 0.000 2.522 8 R HA 0.057 nan 4.340 nan 0.000 0.284 8 R C -1.435 174.874 176.300 0.014 0.000 1.032 8 R CA -1.202 54.908 56.100 0.016 0.000 1.049 8 R CB -0.555 29.752 30.300 0.011 0.000 0.956 8 R HN 0.281 8.577 8.270 0.043 0.000 0.422 9 P HA 0.068 nan 4.420 nan 0.000 0.237 9 P C -1.919 175.381 177.300 -0.000 0.000 1.788 9 P CA -0.325 62.775 63.100 -0.000 0.000 1.061 9 P CB -1.188 30.504 31.700 -0.014 0.000 1.967 10 L N 2.104 123.331 121.223 0.006 0.000 2.276 10 L HA 0.579 nan 4.340 nan 0.000 0.286 10 L C -0.181 176.693 176.870 0.007 0.000 1.061 10 L CA -0.343 54.500 54.840 0.005 0.000 0.807 10 L CB 0.350 42.413 42.059 0.007 0.000 1.177 10 L HN -0.108 8.066 8.230 0.013 0.063 0.429 11 V N -0.341 119.576 119.914 0.004 0.000 3.141 11 V HA 0.543 nan 4.120 nan 0.000 0.312 11 V C -0.938 175.160 176.094 0.007 0.000 1.157 11 V CA -2.896 59.408 62.300 0.007 0.000 1.041 11 V CB 3.579 35.404 31.823 0.004 0.000 1.071 11 V HN 0.715 8.905 8.190 0.001 0.000 0.441 12 T N 3.537 118.097 114.554 0.010 0.000 2.814 12 T HA 0.558 nan 4.350 nan 0.000 0.297 12 T C -0.457 174.250 174.700 0.012 0.000 0.956 12 T CA 1.143 63.248 62.100 0.010 0.000 1.123 12 T CB -0.874 68.001 68.868 0.012 0.000 0.902 12 T HN 0.356 8.604 8.240 0.013 0.000 0.528 13 I N 0.681 121.255 120.570 0.007 0.000 2.648 13 I HA 0.941 nan 4.170 nan 0.000 0.304 13 I C -1.810 174.310 176.117 0.005 0.000 1.009 13 I CA -2.458 58.847 61.300 0.009 0.000 1.114 13 I CB 2.410 40.412 38.000 0.004 0.000 1.293 13 I HN 1.007 9.103 8.210 0.003 0.116 0.449 14 K N 2.419 122.824 120.400 0.008 0.000 2.274 14 K HA 0.749 nan 4.320 nan 0.000 0.262 14 K C -1.911 174.686 176.600 -0.003 0.000 0.961 14 K CA -0.902 55.386 56.287 0.001 0.000 0.833 14 K CB 1.912 34.414 32.500 0.003 0.000 1.102 14 K HN 0.533 8.678 8.250 0.014 0.113 0.436 15 I N 3.787 124.349 120.570 -0.012 0.000 2.499 15 I HA 0.402 nan 4.170 nan 0.000 0.288 15 I C -1.012 175.089 176.117 -0.026 0.000 1.048 15 I CA -1.472 59.815 61.300 -0.020 0.000 1.062 15 I CB 2.615 40.597 38.000 -0.029 0.000 1.238 15 I HN 0.602 8.805 8.210 -0.013 0.000 0.426 16 G N 7.817 116.602 108.800 -0.025 0.000 2.341 16 G HA2 -0.391 nan 3.960 nan 0.000 0.292 16 G HA3 -0.391 nan 3.960 nan 0.000 0.292 16 G C 0.467 175.356 174.900 -0.018 0.000 1.021 16 G CA 0.949 46.035 45.100 -0.025 0.000 0.905 16 G HN 1.035 9.312 8.290 -0.021 0.000 0.508 17 G N -2.808 105.985 108.800 -0.013 0.000 2.328 17 G HA2 -0.480 nan 3.960 nan 0.000 0.256 17 G HA3 -0.480 nan 3.960 nan 0.000 0.256 17 G C -0.059 174.835 174.900 -0.010 0.000 1.014 17 G CA 0.160 45.254 45.100 -0.010 0.000 0.620 17 G HN 0.340 8.613 8.290 -0.011 0.010 0.530 18 Q N 1.121 120.912 119.800 -0.014 0.000 2.311 18 Q HA -0.137 nan 4.340 nan 0.000 0.272 18 Q C -0.741 175.253 176.000 -0.010 0.000 1.012 18 Q CA -0.274 55.521 55.803 -0.014 0.000 0.891 18 Q CB 0.588 29.314 28.738 -0.020 0.000 1.201 18 Q HN -0.767 7.372 8.270 -0.018 0.121 0.391 19 L N 4.147 125.365 121.223 -0.007 0.000 2.350 19 L HA 0.382 nan 4.340 nan 0.000 0.275 19 L C -0.297 176.569 176.870 -0.007 0.000 1.099 19 L CA 0.313 55.150 54.840 -0.005 0.000 0.808 19 L CB 0.560 42.618 42.059 -0.001 0.000 1.149 19 L HN 0.238 8.464 8.230 -0.007 0.000 0.442 20 K N 1.272 121.668 120.400 -0.006 0.000 2.495 20 K HA 0.469 nan 4.320 nan 0.000 0.268 20 K C -2.223 174.375 176.600 -0.004 0.000 1.008 20 K CA -1.845 54.438 56.287 -0.007 0.000 0.882 20 K CB 4.412 36.905 32.500 -0.011 0.000 1.443 20 K HN 0.834 9.082 8.250 -0.004 0.000 0.447 21 E N -1.206 118.992 120.200 -0.004 0.000 2.212 21 E HA 0.808 nan 4.350 nan 0.000 0.270 21 E C -1.782 174.816 176.600 -0.004 0.000 0.956 21 E CA -1.706 54.693 56.400 -0.002 0.000 0.825 21 E CB 2.487 32.187 29.700 0.000 0.000 1.167 21 E HN 0.265 8.622 8.360 -0.006 0.000 0.400 22 A N -0.460 122.358 122.820 -0.003 0.000 2.594 22 A HA 0.586 nan 4.320 nan 0.000 0.295 22 A C -2.812 174.769 177.584 -0.005 0.000 1.071 22 A CA -0.752 51.282 52.037 -0.004 0.000 0.685 22 A CB 3.963 22.960 19.000 -0.005 0.000 1.285 22 A HN 0.825 8.975 8.150 -0.001 0.000 0.405 23 L N 0.745 121.964 121.223 -0.007 0.000 2.265 23 L HA 0.691 nan 4.340 nan 0.000 0.288 23 L C -1.436 175.427 176.870 -0.011 0.000 1.058 23 L CA -1.588 53.247 54.840 -0.009 0.000 0.809 23 L CB 2.075 44.128 42.059 -0.010 0.000 1.179 23 L HN 0.859 8.962 8.230 -0.007 0.122 0.429 24 L N 7.252 128.467 121.223 -0.013 0.000 2.369 24 L HA 0.102 nan 4.340 nan 0.000 0.279 24 L C -0.830 176.028 176.870 -0.019 0.000 1.108 24 L CA 0.419 55.249 54.840 -0.017 0.000 0.852 24 L CB -0.548 41.498 42.059 -0.022 0.000 1.169 24 L HN 0.708 8.931 8.230 -0.012 0.000 0.452 25 D N 4.920 125.310 120.400 -0.018 0.000 2.420 25 D HA 0.285 nan 4.640 nan 0.000 0.255 25 D C 0.610 176.900 176.300 -0.017 0.000 1.185 25 D CA -1.071 52.917 54.000 -0.019 0.000 0.904 25 D CB 1.688 42.477 40.800 -0.018 0.000 1.102 25 D HN 0.442 8.803 8.370 -0.016 0.000 0.534 26 T N 0.559 115.102 114.554 -0.018 0.000 3.051 26 T HA -0.030 nan 4.350 nan 0.000 0.269 26 T C 0.824 175.516 174.700 -0.013 0.000 1.127 26 T CA 1.622 63.714 62.100 -0.014 0.000 1.107 26 T CB -0.353 68.509 68.868 -0.010 0.000 0.898 26 T HN 0.440 8.667 8.240 -0.021 0.000 0.517 27 G N 0.774 109.563 108.800 -0.019 0.000 2.880 27 G HA2 0.051 nan 3.960 nan 0.000 0.209 27 G HA3 0.051 nan 3.960 nan 0.000 0.209 27 G C -1.362 173.526 174.900 -0.020 0.000 1.157 27 G CA -0.370 44.718 45.100 -0.020 0.000 0.779 27 G HN -0.398 8.048 8.290 -0.022 -0.169 0.539 28 A N 0.531 123.340 122.820 -0.018 0.000 2.289 28 A HA 0.222 nan 4.320 nan 0.000 0.298 28 A C -0.423 177.156 177.584 -0.009 0.000 1.208 28 A CA -0.869 51.158 52.037 -0.017 0.000 0.845 28 A CB 1.043 20.033 19.000 -0.016 0.000 1.125 28 A HN -0.611 7.557 8.150 -0.017 -0.029 0.517 29 D N 3.359 123.755 120.400 -0.007 0.000 2.224 29 D HA -0.196 nan 4.640 nan 0.000 0.205 29 D C -0.211 176.093 176.300 0.007 0.000 0.965 29 D CA 2.030 56.031 54.000 0.001 0.000 0.852 29 D CB 0.246 41.049 40.800 0.005 0.000 0.947 29 D HN 0.581 8.943 8.370 -0.013 0.000 0.494 30 D N -3.920 116.484 120.400 0.007 0.000 2.374 30 D HA 0.198 nan 4.640 nan 0.000 0.239 30 D C -0.727 175.581 176.300 0.012 0.000 0.991 30 D CA -0.942 53.067 54.000 0.015 0.000 0.960 30 D CB 2.733 43.545 40.800 0.020 0.000 1.284 30 D HN -0.563 7.766 8.370 -0.000 0.041 0.512 31 T N 2.326 116.893 114.554 0.021 0.000 2.767 31 T HA 0.256 nan 4.350 nan 0.000 0.284 31 T C -1.185 173.529 174.700 0.024 0.000 0.973 31 T CA -0.012 62.099 62.100 0.019 0.000 0.996 31 T CB 0.876 69.757 68.868 0.022 0.000 0.927 31 T HN 0.408 8.665 8.240 0.029 0.000 0.456 32 V N 7.393 127.316 119.914 0.014 0.000 2.483 32 V HA 0.868 nan 4.120 nan 0.000 0.297 32 V C -1.738 174.360 176.094 0.006 0.000 1.027 32 V CA -0.701 61.608 62.300 0.015 0.000 0.855 32 V CB 1.687 33.514 31.823 0.006 0.000 0.995 32 V HN 0.607 8.801 8.190 0.006 0.000 0.424 33 L N 4.969 126.197 121.223 0.008 0.000 2.342 33 L HA 0.746 nan 4.340 nan 0.000 0.271 33 L C -0.676 176.187 176.870 -0.012 0.000 1.008 33 L CA -1.938 52.898 54.840 -0.006 0.000 0.818 33 L CB 3.230 45.279 42.059 -0.016 0.000 1.296 33 L HN 1.189 9.321 8.230 0.020 0.110 0.427 34 E N 1.257 121.446 120.200 -0.018 0.000 2.459 34 E HA -0.288 nan 4.350 nan 0.000 0.264 34 E C -0.748 175.834 176.600 -0.030 0.000 1.055 34 E CA 0.414 56.801 56.400 -0.022 0.000 0.957 34 E CB 0.354 30.042 29.700 -0.021 0.000 0.952 34 E HN 0.460 9.269 8.360 -0.017 -0.460 0.448 35 E N 3.111 123.293 120.200 -0.031 0.000 2.652 35 E HA -0.297 nan 4.350 nan 0.000 0.255 35 E C -1.176 175.394 176.600 -0.048 0.000 0.952 35 E CA 1.200 57.575 56.400 -0.041 0.000 0.947 35 E CB 0.302 29.978 29.700 -0.039 0.000 0.912 35 E HN 0.067 8.412 8.360 -0.026 0.000 0.489 36 M N 1.514 121.075 119.600 -0.065 0.000 2.603 36 M HA 0.306 nan 4.480 nan 0.000 0.275 36 M C -2.018 174.223 176.300 -0.098 0.000 1.226 36 M CA -1.638 53.616 55.300 -0.077 0.000 0.870 36 M CB 3.683 36.232 32.600 -0.085 0.000 1.716 36 M HN -0.480 7.771 8.290 -0.066 0.000 0.482 37 S N 0.952 116.603 115.700 -0.082 0.000 2.543 37 S HA 0.348 nan 4.470 nan 0.000 0.299 37 S C -0.784 173.753 174.600 -0.104 0.000 1.125 37 S CA -0.734 57.421 58.200 -0.074 0.000 1.098 37 S CB -0.748 62.437 63.200 -0.026 0.000 1.063 37 S HN 0.360 8.631 8.310 -0.065 0.000 0.493 38 L N 4.850 125.937 121.223 -0.228 0.000 2.452 38 L HA 0.265 nan 4.340 nan 0.000 0.267 38 L C -0.694 176.129 176.870 -0.079 0.000 1.188 38 L CA -1.959 52.724 54.840 -0.262 0.000 0.821 38 L CB -0.515 41.149 42.059 -0.658 0.000 1.102 38 L HN -0.265 7.773 8.230 -0.319 0.000 0.470 39 P HA 0.086 nan 4.420 nan 0.000 0.276 39 P C -0.622 176.780 177.300 0.170 0.000 1.244 39 P CA -0.144 63.009 63.100 0.087 0.000 0.801 39 P CB 0.576 32.306 31.700 0.051 0.000 1.006 40 G N -0.987 107.950 108.800 0.227 0.000 2.381 40 G HA2 -0.124 nan 3.960 nan 0.000 0.672 40 G HA3 -0.124 nan 3.960 nan 0.000 0.672 40 G C -1.545 173.545 174.900 0.317 0.000 1.324 40 G CA -0.714 44.549 45.100 0.272 0.000 0.975 40 G HN -0.173 8.235 8.290 0.197 0.000 0.593 41 R N 1.354 121.972 120.500 0.197 0.000 2.404 41 R HA 0.364 nan 4.340 nan 0.000 0.291 41 R C -0.631 175.662 176.300 -0.012 0.000 1.025 41 R CA -0.696 55.436 56.100 0.054 0.000 0.991 41 R CB 0.620 30.901 30.300 -0.032 0.000 1.053 41 R HN 0.108 8.489 8.270 0.186 0.000 0.479 42 W N -0.203 120.940 121.300 -0.261 0.000 2.820 42 W HA 0.493 nan 4.660 nan 0.000 0.350 42 W C -1.557 174.809 176.519 -0.255 0.000 1.116 42 W CA -2.364 54.699 57.345 -0.470 0.000 1.146 42 W CB 1.460 30.375 29.460 -0.909 0.000 1.433 42 W HN -0.010 7.851 8.180 -0.531 0.000 0.561 43 K N -0.577 119.830 120.400 0.012 0.000 2.259 43 K HA 0.561 nan 4.320 nan 0.000 0.249 43 K C -1.997 174.796 176.600 0.322 0.000 0.942 43 K CA -3.318 52.953 56.287 -0.028 0.000 0.816 43 K CB 1.165 33.649 32.500 -0.026 0.000 1.155 43 K HN 0.201 8.373 8.250 0.050 0.108 0.428 44 P HA 0.315 nan 4.420 nan 0.000 0.275 44 P C -1.325 176.078 177.300 0.173 0.000 1.228 44 P CA -0.478 62.847 63.100 0.375 0.000 0.786 44 P CB 0.577 32.474 31.700 0.328 0.000 0.927 45 K N 2.262 122.749 120.400 0.144 0.000 2.551 45 K HA 0.318 nan 4.320 nan 0.000 0.269 45 K C -1.872 174.790 176.600 0.103 0.000 0.949 45 K CA -0.775 55.574 56.287 0.103 0.000 0.849 45 K CB 4.357 36.913 32.500 0.093 0.000 1.411 45 K HN 0.733 9.072 8.250 0.149 0.000 0.432 46 M N 1.791 121.461 119.600 0.116 0.000 2.167 46 M HA 0.495 nan 4.480 nan 0.000 0.333 46 M C -0.562 175.892 176.300 0.257 0.000 1.030 46 M CA -0.768 54.640 55.300 0.180 0.000 0.963 46 M CB 1.616 34.311 32.600 0.158 0.000 1.589 46 M HN 0.292 8.643 8.290 0.102 0.000 0.431 47 I N -0.765 119.931 120.570 0.210 0.000 2.603 47 I HA 0.550 nan 4.170 nan 0.000 0.300 47 I C -1.933 174.123 176.117 -0.102 0.000 1.017 47 I CA -1.913 59.449 61.300 0.103 0.000 1.098 47 I CB 3.102 41.119 38.000 0.029 0.000 1.279 47 I HN 0.501 8.816 8.210 0.176 0.000 0.437 48 G N 0.782 109.335 108.800 -0.413 0.000 2.568 48 G HA2 0.785 nan 3.960 nan 0.000 0.313 48 G HA3 0.785 nan 3.960 nan 0.000 0.313 48 G C -1.447 173.155 174.900 -0.497 0.000 1.227 48 G CA -1.523 42.979 45.100 -0.996 0.000 0.979 48 G HN 0.115 8.268 8.290 -0.228 0.000 0.486 49 G N -1.620 106.909 108.800 -0.451 0.000 2.677 49 G HA2 0.409 nan 3.960 nan 0.000 0.283 49 G HA3 0.409 nan 3.960 nan 0.000 0.283 49 G C 0.913 175.703 174.900 -0.182 0.000 1.221 49 G CA -0.175 44.783 45.100 -0.235 0.000 0.851 49 G HN 0.148 7.996 8.290 -0.555 0.109 0.504 50 I N 0.476 120.979 120.570 -0.111 0.000 2.091 50 I HA -0.227 nan 4.170 nan 0.000 0.240 50 I C 1.518 177.597 176.117 -0.063 0.000 1.046 50 I CA 2.792 64.047 61.300 -0.075 0.000 1.306 50 I CB -0.447 37.522 38.000 -0.051 0.000 1.018 50 I HN 0.263 8.415 8.210 -0.098 0.000 0.404 51 G N -3.508 105.257 108.800 -0.059 0.000 3.337 51 G HA2 0.084 nan 3.960 nan 0.000 0.246 51 G HA3 0.084 nan 3.960 nan 0.000 0.246 51 G C -1.201 173.693 174.900 -0.010 0.000 1.131 51 G CA -0.971 44.113 45.100 -0.027 0.000 0.773 51 G HN 0.041 8.289 8.290 -0.070 0.000 0.544 52 G N -0.291 108.474 108.800 -0.059 0.000 2.325 52 G HA2 -0.091 nan 3.960 nan 0.000 0.285 52 G HA3 -0.091 nan 3.960 nan 0.000 0.285 52 G C -2.694 172.118 174.900 -0.145 0.000 1.303 52 G CA -0.505 44.603 45.100 0.013 0.000 0.970 52 G HN -0.591 7.552 8.290 -0.125 0.073 0.490 53 F N 0.281 120.233 119.950 0.003 0.000 2.492 53 F HA 0.807 nan 4.527 nan 0.000 0.327 53 F C -0.126 175.676 175.800 0.004 0.000 1.079 53 F CA -1.144 56.859 58.000 0.005 0.000 0.967 53 F CB 2.753 41.757 39.000 0.007 0.000 1.169 53 F HN 0.003 8.539 8.300 0.394 0.000 0.472 54 I N -2.401 118.257 120.570 0.147 0.000 3.067 54 I HA 0.533 nan 4.170 nan 0.000 0.312 54 I C -1.748 174.435 176.117 0.109 0.000 1.073 54 I CA -2.104 59.259 61.300 0.104 0.000 1.016 54 I CB 3.541 41.567 38.000 0.044 0.000 1.227 54 I HN 0.971 9.242 8.210 0.101 0.000 0.456 55 K N 1.227 121.670 120.400 0.071 0.000 2.201 55 K HA 0.619 nan 4.320 nan 0.000 0.278 55 K C -0.542 176.073 176.600 0.025 0.000 1.027 55 K CA -0.350 55.971 56.287 0.057 0.000 0.909 55 K CB 0.438 32.965 32.500 0.044 0.000 1.062 55 K HN -0.033 8.250 8.250 0.055 0.000 0.465 56 V N -2.047 117.885 119.914 0.030 0.000 3.130 56 V HA 0.625 nan 4.120 nan 0.000 0.310 56 V C -1.801 174.283 176.094 -0.016 0.000 1.158 56 V CA -2.826 59.474 62.300 0.000 0.000 1.029 56 V CB 3.926 35.766 31.823 0.029 0.000 1.057 56 V HN 0.981 9.206 8.190 0.059 0.000 0.436 57 R N -1.165 119.287 120.500 -0.080 0.000 2.294 57 R HA 0.532 nan 4.340 nan 0.000 0.319 57 R C -1.437 174.856 176.300 -0.012 0.000 0.984 57 R CA -1.568 54.452 56.100 -0.133 0.000 0.861 57 R CB 1.755 31.703 30.300 -0.587 0.000 1.104 57 R HN 0.847 8.966 8.270 -0.064 0.113 0.451 58 Q N 5.350 125.168 119.800 0.031 0.000 2.322 58 Q HA 0.386 nan 4.340 nan 0.000 0.256 58 Q C -1.328 174.620 176.000 -0.086 0.000 0.960 58 Q CA -0.775 55.054 55.803 0.042 0.000 0.934 58 Q CB 1.908 30.687 28.738 0.068 0.000 1.200 58 Q HN 0.779 9.029 8.270 0.146 0.107 0.435 59 Y N 7.278 127.654 120.300 0.126 0.000 2.341 59 Y HA 0.330 nan 4.550 nan 0.000 0.337 59 Y C -1.346 174.600 175.900 0.076 0.000 1.014 59 Y CA -0.810 57.360 58.100 0.117 0.000 1.111 59 Y CB 2.080 40.594 38.460 0.090 0.000 1.194 59 Y HN 1.049 9.546 8.280 0.361 0.000 0.462 60 D N 2.537 123.053 120.400 0.194 0.000 2.332 60 D HA 0.174 nan 4.640 nan 0.000 0.252 60 D C -0.251 176.118 176.300 0.115 0.000 1.050 60 D CA -0.192 53.883 54.000 0.125 0.000 0.970 60 D CB 1.382 42.228 40.800 0.078 0.000 1.141 60 D HN 0.332 8.813 8.370 0.185 0.000 0.485 61 Q N -4.347 115.502 119.800 0.081 0.000 2.475 61 Q HA -0.396 nan 4.340 nan 0.000 0.280 61 Q C -0.632 175.405 176.000 0.061 0.000 1.234 61 Q CA 0.783 56.624 55.803 0.063 0.000 0.873 61 Q CB -1.755 27.017 28.738 0.056 0.000 1.256 61 Q HN 0.487 8.800 8.270 0.072 0.000 0.475 62 I N 0.095 120.704 120.570 0.064 0.000 2.428 62 I HA 0.003 nan 4.170 nan 0.000 0.289 62 I C -0.773 175.361 176.117 0.027 0.000 1.019 62 I CA -1.571 59.754 61.300 0.041 0.000 1.351 62 I CB 0.206 38.227 38.000 0.034 0.000 1.412 62 I HN 0.386 8.535 8.210 0.075 0.105 0.513 63 L N 7.853 129.087 121.223 0.017 0.000 2.276 63 L HA 0.570 nan 4.340 nan 0.000 0.286 63 L C -1.895 174.980 176.870 0.010 0.000 1.061 63 L CA -0.498 54.352 54.840 0.016 0.000 0.807 63 L CB 0.680 42.747 42.059 0.014 0.000 1.177 63 L HN 0.373 8.611 8.230 0.013 0.000 0.429 64 I N 5.608 126.187 120.570 0.015 0.000 2.646 64 I HA 0.461 nan 4.170 nan 0.000 0.299 64 I C -2.370 173.761 176.117 0.024 0.000 1.036 64 I CA -1.258 60.050 61.300 0.013 0.000 1.074 64 I CB 3.870 41.877 38.000 0.011 0.000 1.258 64 I HN 0.831 9.054 8.210 0.021 0.000 0.430 65 E N 4.967 125.180 120.200 0.023 0.000 2.158 65 E HA 0.650 nan 4.350 nan 0.000 0.271 65 E C -1.492 175.136 176.600 0.046 0.000 0.911 65 E CA -1.836 54.587 56.400 0.038 0.000 0.767 65 E CB 2.835 32.551 29.700 0.028 0.000 1.120 65 E HN 0.499 8.867 8.360 0.014 0.000 0.405 66 I N 6.320 126.933 120.570 0.071 0.000 2.382 66 I HA 0.282 nan 4.170 nan 0.000 0.285 66 I C -0.080 176.095 176.117 0.098 0.000 1.007 66 I CA -0.910 60.425 61.300 0.057 0.000 1.142 66 I CB 1.325 39.341 38.000 0.025 0.000 1.289 66 I HN 0.887 9.048 8.210 0.097 0.107 0.453 67 C N 10.382 129.729 119.300 0.078 0.000 3.744 67 C HA -0.338 nan 4.460 nan 0.000 0.290 67 C C 0.749 175.856 174.990 0.196 0.000 1.385 67 C CA 1.198 60.283 59.018 0.111 0.000 2.099 67 C CB -3.363 24.431 27.740 0.089 0.000 1.359 67 C HN 0.890 9.149 8.230 0.049 0.000 0.629 68 G N -1.939 106.931 108.800 0.116 0.000 2.184 68 G HA2 -0.434 nan 3.960 nan 0.000 0.264 68 G HA3 -0.434 nan 3.960 nan 0.000 0.264 68 G C -0.968 173.931 174.900 -0.002 0.000 0.975 68 G CA 0.260 45.390 45.100 0.050 0.000 0.642 68 G HN 0.470 8.809 8.290 0.081 0.000 0.536 69 H N 2.470 121.542 119.070 0.003 0.000 2.517 69 H HA 0.093 nan 4.556 nan 0.000 0.317 69 H C -0.767 174.563 175.328 0.003 0.000 1.080 69 H CA -0.764 55.286 56.048 0.003 0.000 1.301 69 H CB 1.176 30.940 29.762 0.004 0.000 1.425 69 H HN 0.207 8.468 8.280 0.342 0.225 0.471 70 K N 4.702 125.158 120.400 0.092 0.000 2.185 70 K HA 0.355 nan 4.320 nan 0.000 0.271 70 K C -1.389 175.252 176.600 0.068 0.000 1.013 70 K CA 0.060 56.385 56.287 0.062 0.000 0.943 70 K CB 0.959 33.475 32.500 0.027 0.000 0.998 70 K HN 0.585 8.857 8.250 0.037 0.000 0.468 71 A N 2.834 125.683 122.820 0.050 0.000 2.539 71 A HA 0.710 nan 4.320 nan 0.000 0.296 71 A C -2.375 175.228 177.584 0.032 0.000 1.073 71 A CA -0.947 51.114 52.037 0.041 0.000 0.700 71 A CB 3.765 22.788 19.000 0.037 0.000 1.296 71 A HN 0.874 9.051 8.150 0.044 0.000 0.405 72 I N 0.632 121.220 120.570 0.030 0.000 2.499 72 I HA 0.608 nan 4.170 nan 0.000 0.288 72 I C -0.783 175.354 176.117 0.032 0.000 1.048 72 I CA -1.169 60.149 61.300 0.030 0.000 1.062 72 I CB 2.607 40.624 38.000 0.027 0.000 1.238 72 I HN 0.672 9.329 8.210 0.030 -0.429 0.426 73 G N 6.153 114.976 108.800 0.038 0.000 2.427 73 G HA2 0.203 nan 3.960 nan 0.000 0.306 73 G HA3 0.203 nan 3.960 nan 0.000 0.306 73 G C -2.506 172.428 174.900 0.057 0.000 1.280 73 G CA 0.075 45.200 45.100 0.043 0.000 0.837 73 G HN 0.396 8.596 8.290 0.039 0.113 0.482 74 T N 2.515 117.105 114.554 0.059 0.000 2.884 74 T HA 0.349 nan 4.350 nan 0.000 0.298 74 T C -0.859 173.891 174.700 0.082 0.000 0.998 74 T CA 1.328 63.476 62.100 0.080 0.000 1.124 74 T CB 0.319 69.228 68.868 0.069 0.000 0.931 74 T HN 0.190 8.460 8.240 0.049 0.000 0.531 75 V N 5.988 125.973 119.914 0.118 0.000 2.656 75 V HA 0.726 nan 4.120 nan 0.000 0.307 75 V C -1.543 174.652 176.094 0.169 0.000 1.051 75 V CA -0.980 61.388 62.300 0.113 0.000 0.893 75 V CB 3.175 35.049 31.823 0.085 0.000 0.999 75 V HN 0.729 9.014 8.190 0.159 0.000 0.426 76 L N 5.188 126.482 121.223 0.119 0.000 2.317 76 L HA 0.779 nan 4.340 nan 0.000 0.281 76 L C -1.479 175.454 176.870 0.104 0.000 1.024 76 L CA -0.965 53.949 54.840 0.122 0.000 0.810 76 L CB 1.444 43.548 42.059 0.075 0.000 1.240 76 L HN 0.632 8.911 8.230 0.081 0.000 0.427 77 V N 2.362 122.351 119.914 0.126 0.000 2.495 77 V HA 0.792 nan 4.120 nan 0.000 0.298 77 V C -1.078 175.024 176.094 0.013 0.000 1.031 77 V CA -1.537 60.806 62.300 0.071 0.000 0.871 77 V CB 2.215 34.109 31.823 0.118 0.000 0.988 77 V HN 0.978 9.143 8.190 0.161 0.122 0.432 78 G N 3.937 112.733 108.800 -0.006 0.000 2.488 78 G HA2 0.492 nan 3.960 nan 0.000 0.301 78 G HA3 0.492 nan 3.960 nan 0.000 0.301 78 G C -3.114 171.774 174.900 -0.020 0.000 1.339 78 G CA 0.638 45.725 45.100 -0.021 0.000 0.803 78 G HN 0.695 8.983 8.290 -0.004 0.000 0.482 79 P HA 0.032 nan 4.420 nan 0.000 0.261 79 P C -1.225 176.068 177.300 -0.011 0.000 1.650 79 P CA -0.603 62.488 63.100 -0.015 0.000 0.846 79 P CB -1.636 30.057 31.700 -0.011 0.000 1.758 80 T N 3.252 117.800 114.554 -0.011 0.000 2.916 80 T HA 0.142 nan 4.350 nan 0.000 0.303 80 T C 0.102 174.795 174.700 -0.012 0.000 1.025 80 T CA -2.319 59.774 62.100 -0.012 0.000 1.142 80 T CB 0.554 69.415 68.868 -0.011 0.000 0.947 80 T HN -0.309 7.812 8.240 -0.012 0.113 0.544 81 P HA 0.007 nan 4.420 nan 0.000 0.221 81 P C -1.285 176.009 177.300 -0.011 0.000 1.150 81 P CA 0.839 63.933 63.100 -0.011 0.000 0.800 81 P CB 0.359 32.053 31.700 -0.010 0.000 0.787 82 V N -0.306 119.601 119.914 -0.012 0.000 2.876 82 V HA 0.195 nan 4.120 nan 0.000 0.312 82 V C -2.093 173.994 176.094 -0.011 0.000 1.085 82 V CA -2.025 60.269 62.300 -0.011 0.000 0.945 82 V CB 3.062 34.879 31.823 -0.011 0.000 1.017 82 V HN -0.606 7.549 8.190 -0.013 0.027 0.428 83 N N 6.053 124.747 118.700 -0.010 0.000 2.497 83 N HA 0.345 nan 4.740 nan 0.000 0.268 83 N C -1.084 174.421 175.510 -0.008 0.000 1.171 83 N CA 1.072 54.117 53.050 -0.009 0.000 0.948 83 N CB 0.533 39.014 38.487 -0.010 0.000 1.069 83 N HN 0.415 8.789 8.380 -0.009 0.000 0.460 84 I N 5.026 125.592 120.570 -0.007 0.000 2.382 84 I HA 0.414 nan 4.170 nan 0.000 0.286 84 I C -1.085 175.029 176.117 -0.005 0.000 1.002 84 I CA -0.856 60.439 61.300 -0.008 0.000 1.135 84 I CB 2.077 40.070 38.000 -0.010 0.000 1.288 84 I HN 0.991 9.091 8.210 -0.006 0.106 0.448 85 I N 8.255 128.822 120.570 -0.006 0.000 2.301 85 I HA 0.316 nan 4.170 nan 0.000 0.292 85 I C -0.391 175.722 176.117 -0.006 0.000 1.046 85 I CA -2.405 58.892 61.300 -0.004 0.000 1.282 85 I CB -1.775 36.221 38.000 -0.006 0.000 1.409 85 I HN 0.878 8.973 8.210 -0.008 0.110 0.484 86 G N 5.354 114.153 108.800 -0.002 0.000 2.537 86 G HA2 0.492 nan 3.960 nan 0.000 0.297 86 G HA3 0.492 nan 3.960 nan 0.000 0.297 86 G C 0.366 175.265 174.900 -0.001 0.000 1.310 86 G CA -1.550 43.549 45.100 -0.003 0.000 1.027 86 G HN -0.026 8.266 8.290 0.003 0.000 0.505 87 R N 0.055 120.555 120.500 -0.001 0.000 2.152 87 R HA -0.453 nan 4.340 nan 0.000 0.232 87 R C 2.515 178.818 176.300 0.004 0.000 1.117 87 R CA 3.982 60.082 56.100 -0.000 0.000 0.981 87 R CB -0.149 30.151 30.300 0.001 0.000 0.870 87 R HN 0.702 8.971 8.270 -0.002 0.000 0.451 88 N N -0.705 118.000 118.700 0.009 0.000 2.272 88 N HA -0.249 nan 4.740 nan 0.000 0.185 88 N C 1.172 176.690 175.510 0.014 0.000 1.014 88 N CA 2.812 55.870 53.050 0.014 0.000 0.870 88 N CB -0.658 37.841 38.487 0.020 0.000 0.975 88 N HN -0.468 7.894 8.380 0.009 0.024 0.433 89 L N -2.358 118.872 121.223 0.011 0.000 2.537 89 L HA 0.132 nan 4.340 nan 0.000 0.224 89 L C 1.374 178.245 176.870 0.003 0.000 1.065 89 L CA 1.016 55.863 54.840 0.011 0.000 0.860 89 L CB 0.647 42.714 42.059 0.013 0.000 1.086 89 L HN -0.632 7.584 8.230 0.009 0.019 0.482 90 L N -0.537 120.683 121.223 -0.005 0.000 2.083 90 L HA -0.458 nan 4.340 nan 0.000 0.209 90 L C 1.861 178.721 176.870 -0.017 0.000 1.083 90 L CA 3.776 58.605 54.840 -0.018 0.000 0.752 90 L CB -0.563 41.485 42.059 -0.019 0.000 0.899 90 L HN 0.181 8.409 8.230 -0.003 0.000 0.433 91 T N -3.506 111.045 114.554 -0.006 0.000 2.720 91 T HA -0.389 nan 4.350 nan 0.000 0.268 91 T C 2.560 177.262 174.700 0.003 0.000 1.037 91 T CA 3.646 65.745 62.100 -0.002 0.000 1.144 91 T CB -0.761 68.109 68.868 0.003 0.000 0.864 91 T HN -0.129 8.110 8.240 -0.003 0.000 0.444 92 Q N 1.561 121.367 119.800 0.010 0.000 2.226 92 Q HA -0.233 nan 4.340 nan 0.000 0.204 92 Q C 1.741 177.761 176.000 0.034 0.000 0.975 92 Q CA 2.608 58.425 55.803 0.022 0.000 0.866 92 Q CB -0.154 28.601 28.738 0.028 0.000 0.915 92 Q HN 0.168 8.443 8.270 0.009 0.000 0.440 93 I N -9.602 110.974 120.570 0.011 0.000 3.812 93 I HA 0.080 nan 4.170 nan 0.000 0.320 93 I C 0.376 176.467 176.117 -0.044 0.000 1.276 93 I CA -0.601 60.696 61.300 -0.004 0.000 1.164 93 I CB -0.191 37.750 38.000 -0.097 0.000 1.009 93 I HN -0.807 7.295 8.210 -0.004 0.105 0.431 94 G N 0.281 109.071 108.800 -0.016 0.000 2.160 94 G HA2 -0.358 nan 3.960 nan 0.000 0.244 94 G HA3 -0.358 nan 3.960 nan 0.000 0.244 94 G C -0.552 174.325 174.900 -0.038 0.000 1.022 94 G CA 0.253 45.344 45.100 -0.015 0.000 0.741 94 G HN -0.347 7.746 8.290 -0.004 0.195 0.508 95 C N 1.028 120.300 119.300 -0.048 0.000 2.514 95 C HA 0.274 nan 4.460 nan 0.000 0.392 95 C C -0.001 174.971 174.990 -0.030 0.000 1.294 95 C CA 0.060 59.046 59.018 -0.052 0.000 1.957 95 C CB -0.348 27.356 27.740 -0.061 0.000 2.541 95 C HN -0.397 7.808 8.230 -0.041 0.000 0.569 96 T N 4.836 119.375 114.554 -0.025 0.000 2.916 96 T HA 0.220 nan 4.350 nan 0.000 0.292 96 T C -1.147 173.552 174.700 -0.002 0.000 1.055 96 T CA -1.322 60.770 62.100 -0.014 0.000 1.009 96 T CB 2.019 70.876 68.868 -0.019 0.000 1.118 96 T HN 0.049 8.270 8.240 -0.031 0.000 0.497 97 L N 1.765 122.998 121.223 0.016 0.000 2.289 97 L HA 0.222 nan 4.340 nan 0.000 0.285 97 L C -0.495 176.406 176.870 0.053 0.000 1.049 97 L CA -0.506 54.369 54.840 0.058 0.000 0.804 97 L CB 0.788 42.913 42.059 0.110 0.000 1.195 97 L HN 0.235 8.471 8.230 0.010 0.000 0.428 98 N N 3.595 122.346 118.700 0.085 0.000 2.295 98 N HA 0.349 nan 4.740 nan 0.000 0.293 98 N C -1.648 173.965 175.510 0.171 0.000 1.040 98 N CA -0.046 53.017 53.050 0.022 0.000 0.840 98 N CB 2.109 40.593 38.487 -0.006 0.000 1.468 98 N HN 0.255 8.690 8.380 0.092 0.000 0.478 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 8.008 8.300 -0.487 0.000 0.574