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 9hvp_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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 Q N 1.923 121.737 119.800 0.023 0.000 2.349 2 Q HA 0.475 4.807 4.340 -0.012 0.000 0.254 2 Q C -0.481 175.537 176.000 0.030 0.000 0.980 2 Q CA -0.409 55.409 55.803 0.026 0.000 0.924 2 Q CB 0.727 29.485 28.738 0.033 0.000 1.209 2 Q HN 0.381 nan 8.270 nan 0.000 0.445 3 I N 3.380 123.963 120.570 0.022 0.000 2.354 3 I HA 0.278 4.440 4.170 -0.012 0.000 0.292 3 I C 0.463 176.596 176.117 0.028 0.000 0.989 3 I CA -0.653 60.662 61.300 0.025 0.000 1.188 3 I CB 1.635 39.639 38.000 0.007 0.000 1.342 3 I HN 0.523 nan 8.210 nan 0.000 0.457 4 T N 3.706 118.295 114.554 0.058 0.000 2.927 4 T HA 0.536 4.878 4.350 -0.012 0.000 0.281 4 T C 0.318 174.994 174.700 -0.040 0.000 0.998 4 T CA -0.786 61.338 62.100 0.039 0.000 1.019 4 T CB 1.797 70.774 68.868 0.180 0.000 1.061 4 T HN 0.433 nan 8.240 nan 0.000 0.518 5 L N 0.527 121.602 121.223 -0.246 0.000 2.984 5 L HA 0.317 4.650 4.340 -0.012 0.000 0.246 5 L C 0.671 177.357 176.870 -0.307 0.000 1.268 5 L CA -0.486 54.209 54.840 -0.242 0.000 1.054 5 L CB -0.409 41.509 42.059 -0.235 0.000 1.393 5 L HN 0.764 nan 8.230 nan 0.000 0.532 6 W N -0.006 121.291 121.300 -0.006 0.000 2.518 6 W HA 0.062 4.715 4.660 -0.012 0.000 0.273 6 W C 0.966 177.481 176.519 -0.007 0.000 1.247 6 W CA 0.077 57.418 57.345 -0.007 0.000 1.288 6 W CB 0.249 29.706 29.460 -0.005 0.000 1.107 6 W HN 0.171 nan 8.180 nan 0.000 0.586 7 Q N -0.074 119.830 119.800 0.174 0.000 2.397 7 Q HA 0.336 4.668 4.340 -0.012 0.000 0.275 7 Q C -0.433 175.594 176.000 0.046 0.000 1.090 7 Q CA -1.251 54.614 55.803 0.103 0.000 0.809 7 Q CB 2.140 30.942 28.738 0.108 0.000 1.362 7 Q HN -0.178 nan 8.270 nan 0.000 0.431 8 R N 3.060 123.576 120.500 0.027 0.000 2.526 8 R HA -0.039 4.294 4.340 -0.012 0.000 0.319 8 R C -1.842 174.462 176.300 0.007 0.000 0.888 8 R CA -0.362 55.743 56.100 0.008 0.000 1.127 8 R CB 0.120 30.423 30.300 0.006 0.000 0.888 8 R HN 0.298 nan 8.270 nan 0.000 0.410 9 P HA -0.037 nan 4.420 nan 0.000 0.252 9 P C -0.669 176.626 177.300 -0.008 0.000 1.694 9 P CA 0.457 63.554 63.100 -0.005 0.000 1.163 9 P CB 0.125 31.817 31.700 -0.014 0.000 1.934 10 L N 3.033 124.254 121.223 -0.003 0.000 2.289 10 L HA 0.457 4.790 4.340 -0.012 0.000 0.285 10 L C 0.661 177.526 176.870 -0.008 0.000 1.049 10 L CA -0.575 54.262 54.840 -0.006 0.000 0.804 10 L CB 1.974 44.032 42.059 -0.001 0.000 1.195 10 L HN 0.098 nan 8.230 nan 0.000 0.428 11 V N 2.497 122.403 119.914 -0.013 0.000 3.164 11 V HA 0.586 4.699 4.120 -0.012 0.000 0.313 11 V C -0.305 175.781 176.094 -0.013 0.000 1.188 11 V CA -0.264 62.026 62.300 -0.018 0.000 1.058 11 V CB 2.951 34.755 31.823 -0.032 0.000 1.110 11 V HN 0.851 nan 8.190 nan 0.000 0.453 12 T N 3.998 118.545 114.554 -0.012 0.000 2.807 12 T HA 0.661 5.004 4.350 -0.012 0.000 0.279 12 T C -0.564 174.133 174.700 -0.005 0.000 0.993 12 T CA -0.096 62.001 62.100 -0.005 0.000 0.970 12 T CB 0.916 69.784 68.868 0.000 0.000 0.950 12 T HN 0.720 nan 8.240 nan 0.000 0.441 13 I N -0.468 120.099 120.570 -0.005 0.000 2.608 13 I HA 0.697 4.860 4.170 -0.012 0.000 0.295 13 I C -0.707 175.409 176.117 -0.003 0.000 1.049 13 I CA -1.107 60.191 61.300 -0.004 0.000 1.063 13 I CB 2.222 40.217 38.000 -0.009 0.000 1.248 13 I HN 0.392 nan 8.210 nan 0.000 0.424 14 K N 6.541 126.942 120.400 0.001 0.000 2.367 14 K HA 0.674 4.987 4.320 -0.012 0.000 0.263 14 K C -1.723 174.873 176.600 -0.006 0.000 1.000 14 K CA -0.537 55.749 56.287 -0.002 0.000 0.891 14 K CB 1.078 33.580 32.500 0.004 0.000 1.117 14 K HN 0.714 nan 8.250 nan 0.000 0.443 15 I N 1.487 122.047 120.570 -0.016 0.000 2.619 15 I HA 0.375 4.537 4.170 -0.012 0.000 0.292 15 I C 0.717 176.813 176.117 -0.034 0.000 1.100 15 I CA -0.703 60.582 61.300 -0.026 0.000 1.043 15 I CB 1.936 39.911 38.000 -0.040 0.000 1.239 15 I HN 0.716 nan 8.210 nan 0.000 0.420 16 G N 3.313 112.091 108.800 -0.037 0.000 2.225 16 G HA2 0.091 4.044 3.960 -0.012 0.000 0.267 16 G HA3 0.091 4.044 3.960 -0.012 0.000 0.267 16 G C 1.040 175.924 174.900 -0.026 0.000 1.024 16 G CA 0.565 45.640 45.100 -0.041 0.000 0.784 16 G HN 2.184 nan 8.290 nan 0.000 0.507 17 G N -2.022 106.768 108.800 -0.016 0.000 2.160 17 G HA2 -0.185 3.767 3.960 -0.012 0.000 0.251 17 G HA3 -0.185 3.767 3.960 -0.012 0.000 0.251 17 G C 0.044 174.936 174.900 -0.013 0.000 1.008 17 G CA 1.205 46.299 45.100 -0.010 0.000 0.724 17 G HN 1.238 nan 8.290 nan 0.000 0.514 18 Q N -0.911 118.879 119.800 -0.017 0.000 2.375 18 Q HA 0.662 4.995 4.340 -0.012 0.000 0.271 18 Q C -0.196 175.794 176.000 -0.015 0.000 1.074 18 Q CA -1.000 54.792 55.803 -0.018 0.000 0.808 18 Q CB 1.984 30.707 28.738 -0.025 0.000 1.327 18 Q HN 0.127 nan 8.270 nan 0.000 0.441 19 L N 2.510 123.726 121.223 -0.012 0.000 2.292 19 L HA 0.506 4.838 4.340 -0.012 0.000 0.284 19 L C -0.393 176.470 176.870 -0.012 0.000 1.065 19 L CA -0.119 54.716 54.840 -0.009 0.000 0.806 19 L CB 0.970 43.026 42.059 -0.005 0.000 1.175 19 L HN 0.552 nan 8.230 nan 0.000 0.431 20 K N 1.741 122.133 120.400 -0.013 0.000 2.480 20 K HA 0.498 4.810 4.320 -0.012 0.000 0.258 20 K C -0.952 175.641 176.600 -0.012 0.000 0.990 20 K CA -0.697 55.581 56.287 -0.015 0.000 0.857 20 K CB 2.119 34.607 32.500 -0.020 0.000 1.384 20 K HN 0.425 nan 8.250 nan 0.000 0.446 21 E N 0.132 120.325 120.200 -0.012 0.000 2.207 21 E HA 0.802 5.144 4.350 -0.012 0.000 0.270 21 E C -1.577 175.016 176.600 -0.012 0.000 0.927 21 E CA -0.920 55.474 56.400 -0.010 0.000 0.799 21 E CB 1.603 31.298 29.700 -0.007 0.000 1.172 21 E HN 0.567 nan 8.360 nan 0.000 0.404 22 A N 3.896 126.709 122.820 -0.013 0.000 2.517 22 A HA 0.368 4.681 4.320 -0.012 0.000 0.297 22 A C -1.302 176.273 177.584 -0.014 0.000 1.050 22 A CA -0.695 51.334 52.037 -0.013 0.000 0.694 22 A CB 0.930 19.921 19.000 -0.015 0.000 1.277 22 A HN 0.670 nan 8.150 nan 0.000 0.400 23 L N 1.458 122.674 121.223 -0.012 0.000 2.456 23 L HA 0.194 4.527 4.340 -0.012 0.000 0.272 23 L C -0.846 176.016 176.870 -0.014 0.000 1.189 23 L CA -0.453 54.379 54.840 -0.012 0.000 0.846 23 L CB 0.672 42.724 42.059 -0.011 0.000 1.111 23 L HN 0.646 nan 8.230 nan 0.000 0.475 24 L N 4.101 125.314 121.223 -0.016 0.000 2.272 24 L HA 0.273 4.606 4.340 -0.012 0.000 0.284 24 L C -0.465 176.396 176.870 -0.014 0.000 1.045 24 L CA 0.068 54.898 54.840 -0.017 0.000 0.842 24 L CB 0.742 42.787 42.059 -0.022 0.000 1.224 24 L HN 0.378 nan 8.230 nan 0.000 0.430 25 D N 0.991 121.385 120.400 -0.011 0.000 2.472 25 D HA 0.173 4.806 4.640 -0.012 0.000 0.234 25 D C 1.274 177.571 176.300 -0.005 0.000 1.088 25 D CA -0.073 53.921 54.000 -0.009 0.000 0.882 25 D CB 1.105 41.901 40.800 -0.007 0.000 1.037 25 D HN 0.592 nan 8.370 nan 0.000 0.520 26 T N -0.285 114.266 114.554 -0.005 0.000 3.051 26 T HA -0.010 4.333 4.350 -0.012 0.000 0.269 26 T C 1.792 176.492 174.700 0.001 0.000 1.127 26 T CA 0.637 62.737 62.100 0.001 0.000 1.107 26 T CB 0.059 68.930 68.868 0.004 0.000 0.898 26 T HN 0.307 nan 8.240 nan 0.000 0.517 27 G N 0.974 109.773 108.800 -0.002 0.000 2.551 27 G HA2 0.436 4.388 3.960 -0.012 0.000 0.216 27 G HA3 0.436 4.388 3.960 -0.012 0.000 0.216 27 G C 0.584 175.485 174.900 0.002 0.000 1.137 27 G CA 0.089 45.188 45.100 -0.001 0.000 0.798 27 G HN 0.815 nan 8.290 nan 0.000 0.536 28 A N 0.611 123.433 122.820 0.003 0.000 2.289 28 A HA 0.508 4.821 4.320 -0.012 0.000 0.298 28 A C 0.638 178.227 177.584 0.008 0.000 1.208 28 A CA -0.416 51.625 52.037 0.006 0.000 0.845 28 A CB 0.698 19.701 19.000 0.006 0.000 1.125 28 A HN 0.057 nan 8.150 nan 0.000 0.517 29 D N 0.790 121.196 120.400 0.010 0.000 2.264 29 D HA -0.022 4.611 4.640 -0.012 0.000 0.208 29 D C -0.192 176.117 176.300 0.014 0.000 0.966 29 D CA 1.410 55.417 54.000 0.012 0.000 0.864 29 D CB 0.284 41.091 40.800 0.012 0.000 0.933 29 D HN 0.528 nan 8.370 nan 0.000 0.499 30 D N -0.560 119.849 120.400 0.015 0.000 2.342 30 D HA 0.220 4.852 4.640 -0.012 0.000 0.243 30 D C -0.475 175.834 176.300 0.016 0.000 1.019 30 D CA -0.293 53.719 54.000 0.019 0.000 0.864 30 D CB 1.838 42.652 40.800 0.023 0.000 1.315 30 D HN -0.269 nan 8.370 nan 0.000 0.468 31 T N 0.795 115.360 114.554 0.019 0.000 2.737 31 T HA 0.309 4.651 4.350 -0.012 0.000 0.296 31 T C -0.122 174.587 174.700 0.015 0.000 0.922 31 T CA -0.272 61.837 62.100 0.014 0.000 1.079 31 T CB 0.669 69.547 68.868 0.016 0.000 0.892 31 T HN 0.060 nan 8.240 nan 0.000 0.514 32 V N 6.732 126.651 119.914 0.008 0.000 2.540 32 V HA 0.693 4.806 4.120 -0.012 0.000 0.302 32 V C -1.161 174.929 176.094 -0.007 0.000 1.035 32 V CA -0.854 61.448 62.300 0.005 0.000 0.873 32 V CB 1.098 32.924 31.823 0.005 0.000 0.992 32 V HN 0.762 nan 8.190 nan 0.000 0.428 33 L N 4.846 126.060 121.223 -0.016 0.000 2.370 33 L HA 0.660 4.993 4.340 -0.012 0.000 0.266 33 L C 0.243 177.092 176.870 -0.036 0.000 1.002 33 L CA -0.908 53.916 54.840 -0.027 0.000 0.818 33 L CB 1.917 43.955 42.059 -0.036 0.000 1.325 33 L HN 0.514 nan 8.230 nan 0.000 0.418 34 E N 1.266 121.444 120.200 -0.036 0.000 2.458 34 E HA -0.020 4.323 4.350 -0.012 0.000 0.264 34 E C -0.372 176.197 176.600 -0.051 0.000 1.097 34 E CA -0.058 56.319 56.400 -0.040 0.000 0.973 34 E CB 0.580 30.259 29.700 -0.034 0.000 0.963 34 E HN 0.374 nan 8.360 nan 0.000 0.451 35 E N 1.674 121.842 120.200 -0.054 0.000 2.765 35 E HA -0.102 4.241 4.350 -0.012 0.000 0.256 35 E C 0.119 176.684 176.600 -0.059 0.000 0.935 35 E CA 1.012 57.376 56.400 -0.061 0.000 0.954 35 E CB -0.036 29.631 29.700 -0.054 0.000 0.908 35 E HN 0.365 nan 8.360 nan 0.000 0.500 36 M N 1.466 121.023 119.600 -0.073 0.000 2.465 36 M HA 0.374 4.847 4.480 -0.012 0.000 0.284 36 M C -0.725 175.528 176.300 -0.079 0.000 1.212 36 M CA -0.923 54.334 55.300 -0.071 0.000 0.910 36 M CB 1.914 34.465 32.600 -0.082 0.000 1.725 36 M HN -0.027 nan 8.290 nan 0.000 0.477 37 N N 2.385 121.051 118.700 -0.057 0.000 2.431 37 N HA 0.501 5.234 4.740 -0.012 0.000 0.265 37 N C -2.066 173.401 175.510 -0.071 0.000 1.184 37 N CA 0.125 53.149 53.050 -0.043 0.000 0.943 37 N CB 0.658 39.132 38.487 -0.022 0.000 1.080 37 N HN 0.713 nan 8.380 nan 0.000 0.477 38 L N 5.935 127.104 121.223 -0.090 0.000 2.470 38 L HA 0.495 4.828 4.340 -0.012 0.000 0.268 38 L C -2.215 174.621 176.870 -0.056 0.000 0.964 38 L CA -1.353 53.389 54.840 -0.163 0.000 0.839 38 L CB 2.117 43.914 42.059 -0.437 0.000 1.276 38 L HN 0.471 nan 8.230 nan 0.000 0.403 39 P HA 0.569 nan 4.420 nan 0.000 0.271 39 P C -0.067 177.376 177.300 0.238 0.000 1.216 39 P CA 0.213 63.377 63.100 0.106 0.000 0.776 39 P CB 1.173 32.910 31.700 0.062 0.000 0.881 40 G N 2.054 111.014 108.800 0.267 0.000 2.315 40 G HA2 0.173 4.126 3.960 -0.012 0.000 0.296 40 G HA3 0.173 4.126 3.960 -0.012 0.000 0.296 40 G C -1.523 173.507 174.900 0.217 0.000 1.289 40 G CA -0.854 44.411 45.100 0.275 0.000 0.996 40 G HN 0.849 nan 8.290 nan 0.000 0.487 41 R N -0.111 120.429 120.500 0.067 0.000 2.437 41 R HA 0.743 5.075 4.340 -0.012 0.000 0.310 41 R C 0.115 176.250 176.300 -0.275 0.000 0.955 41 R CA -0.893 55.139 56.100 -0.112 0.000 0.851 41 R CB 1.528 31.753 30.300 -0.124 0.000 1.161 41 R HN 0.959 nan 8.270 nan 0.000 0.446 42 W N 1.345 122.396 121.300 -0.415 0.000 2.703 42 W HA 0.629 5.288 4.660 -0.002 0.000 0.359 42 W C -1.183 175.164 176.519 -0.287 0.000 1.168 42 W CA -1.344 55.630 57.345 -0.619 0.000 1.177 42 W CB 0.607 29.603 29.460 -0.774 0.000 1.434 42 W HN 0.370 nan 8.180 nan 0.000 0.618 43 K N 1.634 122.167 120.400 0.222 0.000 2.267 43 K HA 0.416 4.729 4.320 -0.012 0.000 0.246 43 K C -2.304 174.609 176.600 0.521 0.000 0.954 43 K CA -1.774 54.642 56.287 0.216 0.000 0.824 43 K CB 2.179 34.719 32.500 0.067 0.000 1.167 43 K HN 0.056 nan 8.250 nan 0.000 0.431 44 P HA 0.035 nan 4.420 nan 0.000 0.271 44 P C -1.049 176.345 177.300 0.158 0.000 1.233 44 P CA -0.006 63.284 63.100 0.317 0.000 0.789 44 P CB 0.826 32.683 31.700 0.262 0.000 0.951 45 K N 0.288 120.750 120.400 0.103 0.000 2.703 45 K HA 0.440 4.752 4.320 -0.012 0.000 0.285 45 K C -1.584 175.058 176.600 0.070 0.000 1.014 45 K CA -0.611 55.721 56.287 0.075 0.000 0.858 45 K CB 1.231 33.770 32.500 0.065 0.000 1.467 45 K HN 0.424 nan 8.250 nan 0.000 0.383 46 M N 3.905 123.547 119.600 0.069 0.000 2.572 46 M HA 0.552 5.025 4.480 -0.012 0.000 0.299 46 M C -0.640 175.707 176.300 0.078 0.000 1.205 46 M CA -1.013 54.346 55.300 0.097 0.000 0.876 46 M CB 2.035 34.720 32.600 0.142 0.000 1.728 46 M HN 0.616 nan 8.290 nan 0.000 0.458 47 I N -1.389 119.237 120.570 0.094 0.000 2.934 47 I HA 1.038 5.201 4.170 -0.012 0.000 0.306 47 I C -0.476 175.704 176.117 0.105 0.000 1.110 47 I CA -0.858 60.486 61.300 0.073 0.000 1.019 47 I CB 2.415 40.446 38.000 0.051 0.000 1.227 47 I HN 0.669 nan 8.210 nan 0.000 0.434 48 G N 1.112 109.959 108.800 0.079 0.000 2.542 48 G HA2 0.733 4.686 3.960 -0.012 0.000 0.311 48 G HA3 0.733 4.686 3.960 -0.012 0.000 0.311 48 G C -0.768 174.166 174.900 0.057 0.000 1.298 48 G CA -0.443 44.714 45.100 0.094 0.000 0.973 48 G HN 1.091 nan 8.290 nan 0.000 0.487 49 G N 0.046 108.880 108.800 0.056 0.000 3.259 49 G HA2 0.635 4.587 3.960 -0.012 0.000 0.178 49 G HA3 0.635 4.587 3.960 -0.012 0.000 0.178 49 G C -0.533 174.388 174.900 0.035 0.000 1.129 49 G CA -0.257 44.863 45.100 0.034 0.000 0.816 49 G HN 1.212 nan 8.290 nan 0.000 0.634 50 I N -1.893 118.691 120.570 0.023 0.000 2.577 50 I HA 0.779 4.942 4.170 -0.012 0.000 0.300 50 I C 1.220 177.350 176.117 0.022 0.000 0.990 50 I CA 0.521 61.834 61.300 0.021 0.000 1.283 50 I CB 1.292 39.299 38.000 0.011 0.000 1.411 50 I HN 1.567 nan 8.210 nan 0.000 0.515 51 G N 2.717 111.531 108.800 0.023 0.000 4.526 51 G HA2 0.014 3.967 3.960 -0.012 0.000 0.217 51 G HA3 0.014 3.967 3.960 -0.012 0.000 0.217 51 G C 0.503 175.428 174.900 0.041 0.000 1.428 51 G CA 0.171 45.283 45.100 0.019 0.000 0.928 51 G HN 1.795 nan 8.290 nan 0.000 0.639 52 G N -0.980 107.853 108.800 0.054 0.000 2.635 52 G HA2 0.724 4.676 3.960 -0.012 0.000 0.194 52 G HA3 0.724 4.676 3.960 -0.012 0.000 0.194 52 G C -1.226 173.797 174.900 0.206 0.000 1.198 52 G CA 0.207 45.381 45.100 0.124 0.000 0.972 52 G HN 1.699 nan 8.290 nan 0.000 0.520 53 F N 0.420 120.368 119.950 -0.003 0.000 2.557 53 F HA 0.793 5.311 4.527 -0.015 0.000 0.316 53 F C -0.466 175.331 175.800 -0.005 0.000 1.141 53 F CA -1.635 56.363 58.000 -0.003 0.000 0.922 53 F CB 1.187 40.187 39.000 -0.000 0.000 1.194 53 F HN 0.614 nan 8.300 nan 0.000 0.443 54 I N 0.766 121.398 120.570 0.105 0.000 2.676 54 I HA 0.736 4.899 4.170 -0.012 0.000 0.309 54 I C -1.077 175.088 176.117 0.080 0.000 0.990 54 I CA -1.128 60.180 61.300 0.014 0.000 1.168 54 I CB 1.988 39.980 38.000 -0.013 0.000 1.343 54 I HN 0.517 nan 8.210 nan 0.000 0.482 55 K N 5.346 125.768 120.400 0.035 0.000 2.316 55 K HA 0.476 4.789 4.320 -0.012 0.000 0.267 55 K C -0.490 176.104 176.600 -0.010 0.000 1.025 55 K CA -0.484 55.830 56.287 0.046 0.000 0.896 55 K CB 1.494 34.020 32.500 0.043 0.000 1.124 55 K HN 0.588 nan 8.250 nan 0.000 0.451 56 V N -0.057 119.854 119.914 -0.004 0.000 3.093 56 V HA 0.601 4.714 4.120 -0.012 0.000 0.320 56 V C -0.272 175.777 176.094 -0.075 0.000 1.093 56 V CA -1.187 61.090 62.300 -0.039 0.000 1.016 56 V CB 1.613 33.437 31.823 0.002 0.000 1.096 56 V HN 0.596 nan 8.190 nan 0.000 0.452 57 R N 1.676 122.100 120.500 -0.127 0.000 2.295 57 R HA 0.458 4.791 4.340 -0.012 0.000 0.324 57 R C -0.731 175.603 176.300 0.056 0.000 0.968 57 R CA -0.519 55.487 56.100 -0.157 0.000 0.837 57 R CB 1.580 31.547 30.300 -0.554 0.000 1.133 57 R HN 0.936 nan 8.270 nan 0.000 0.450 58 Q N 2.420 122.280 119.800 0.100 0.000 2.296 58 Q HA 0.214 4.546 4.340 -0.012 0.000 0.257 58 Q C -1.246 174.764 176.000 0.017 0.000 0.942 58 Q CA -0.355 55.507 55.803 0.099 0.000 0.939 58 Q CB 0.822 29.609 28.738 0.082 0.000 1.198 58 Q HN 0.522 nan 8.270 nan 0.000 0.429 59 Y N 2.507 122.868 120.300 0.101 0.000 2.385 59 Y HA 0.244 4.790 4.550 -0.007 0.000 0.341 59 Y C -0.433 175.506 175.900 0.065 0.000 0.965 59 Y CA -0.551 57.607 58.100 0.097 0.000 1.180 59 Y CB 1.132 39.637 38.460 0.076 0.000 1.139 59 Y HN 0.680 nan 8.280 nan 0.000 0.502 60 D N 3.281 123.766 120.400 0.142 0.000 2.229 60 D HA 0.207 4.839 4.640 -0.012 0.000 0.249 60 D C -0.362 176.005 176.300 0.111 0.000 1.027 60 D CA -0.334 53.727 54.000 0.102 0.000 0.923 60 D CB 1.293 42.127 40.800 0.057 0.000 1.174 60 D HN 0.542 nan 8.370 nan 0.000 0.443 61 Q N 0.039 119.890 119.800 0.084 0.000 2.454 61 Q HA -0.129 4.204 4.340 -0.012 0.000 0.307 61 Q C -0.857 175.191 176.000 0.080 0.000 1.430 61 Q CA 0.312 56.157 55.803 0.071 0.000 0.786 61 Q CB -0.879 27.895 28.738 0.061 0.000 1.115 61 Q HN 0.364 nan 8.270 nan 0.000 0.389 62 I N 1.000 121.615 120.570 0.074 0.000 2.441 62 I HA 0.389 4.551 4.170 -0.012 0.000 0.295 62 I C 0.244 176.381 176.117 0.033 0.000 0.994 62 I CA -0.997 60.336 61.300 0.055 0.000 1.144 62 I CB 1.370 39.398 38.000 0.046 0.000 1.314 62 I HN 0.272 nan 8.210 nan 0.000 0.445 63 L N 7.387 128.624 121.223 0.023 0.000 2.290 63 L HA 0.529 4.861 4.340 -0.012 0.000 0.284 63 L C -0.632 176.245 176.870 0.012 0.000 1.078 63 L CA 0.288 55.139 54.840 0.019 0.000 0.815 63 L CB 0.356 42.426 42.059 0.018 0.000 1.162 63 L HN 0.394 nan 8.230 nan 0.000 0.435 64 I N 4.452 125.031 120.570 0.015 0.000 2.569 64 I HA 0.342 4.504 4.170 -0.012 0.000 0.296 64 I C -0.387 175.743 176.117 0.022 0.000 1.028 64 I CA -0.725 60.581 61.300 0.011 0.000 1.082 64 I CB 1.944 39.948 38.000 0.007 0.000 1.264 64 I HN 0.544 nan 8.210 nan 0.000 0.429 65 E N 6.541 126.753 120.200 0.021 0.000 2.042 65 E HA 0.377 4.720 4.350 -0.012 0.000 0.260 65 E C -0.690 175.931 176.600 0.035 0.000 0.975 65 E CA -0.411 56.011 56.400 0.036 0.000 0.799 65 E CB 1.143 30.861 29.700 0.030 0.000 1.131 65 E HN 0.414 nan 8.360 nan 0.000 0.423 66 I N 0.869 121.463 120.570 0.040 0.000 2.395 66 I HA -0.007 4.155 4.170 -0.012 0.000 0.289 66 I C 1.222 177.344 176.117 0.009 0.000 1.023 66 I CA -0.371 60.936 61.300 0.011 0.000 1.350 66 I CB 0.982 38.978 38.000 -0.006 0.000 1.409 66 I HN 0.601 nan 8.210 nan 0.000 0.507 67 C N 6.085 125.368 119.300 -0.029 0.000 4.021 67 C HA -0.205 4.248 4.460 -0.012 0.000 0.295 67 C C 1.403 176.471 174.990 0.129 0.000 1.501 67 C CA 0.776 59.770 59.018 -0.039 0.000 2.062 67 C CB -2.597 25.013 27.740 -0.215 0.000 1.289 67 C HN 1.348 nan 8.230 nan 0.000 0.755 68 G N 0.840 109.723 108.800 0.137 0.000 2.324 68 G HA2 -0.174 3.779 3.960 -0.012 0.000 0.292 68 G HA3 -0.174 3.779 3.960 -0.012 0.000 0.292 68 G C -0.471 174.587 174.900 0.264 0.000 1.079 68 G CA 0.728 45.922 45.100 0.158 0.000 1.026 68 G HN 1.125 nan 8.290 nan 0.000 0.506 69 H N -1.085 117.988 119.070 0.004 0.000 2.954 69 H HA 0.572 5.120 4.556 -0.012 0.000 0.361 69 H C 0.094 175.425 175.328 0.004 0.000 1.122 69 H CA -0.740 55.310 56.048 0.004 0.000 1.217 69 H CB 1.364 31.129 29.762 0.005 0.000 1.776 69 H HN 0.374 nan 8.280 nan 0.000 0.533 70 K N 1.133 121.588 120.400 0.092 0.000 2.211 70 K HA 0.965 5.278 4.320 -0.012 0.000 0.237 70 K C -0.641 175.991 176.600 0.054 0.000 1.002 70 K CA -1.023 55.300 56.287 0.060 0.000 0.885 70 K CB 2.292 34.812 32.500 0.034 0.000 1.136 70 K HN 0.603 nan 8.250 nan 0.000 0.448 71 A N 0.972 123.816 122.820 0.040 0.000 2.581 71 A HA 0.727 5.039 4.320 -0.012 0.000 0.290 71 A C -1.639 175.962 177.584 0.028 0.000 1.119 71 A CA -0.752 51.305 52.037 0.034 0.000 0.670 71 A CB 1.163 20.183 19.000 0.034 0.000 1.280 71 A HN 0.581 nan 8.150 nan 0.000 0.425 72 I N 0.191 120.778 120.570 0.028 0.000 2.569 72 I HA 0.641 4.804 4.170 -0.012 0.000 0.290 72 I C 0.430 176.567 176.117 0.033 0.000 1.088 72 I CA -0.164 61.154 61.300 0.030 0.000 1.047 72 I CB 2.138 40.155 38.000 0.029 0.000 1.237 72 I HN 1.107 nan 8.210 nan 0.000 0.421 73 G N 3.735 112.558 108.800 0.040 0.000 2.604 73 G HA2 0.367 4.320 3.960 -0.012 0.000 0.242 73 G HA3 0.367 4.320 3.960 -0.012 0.000 0.242 73 G C -1.355 173.580 174.900 0.058 0.000 1.208 73 G CA -0.225 44.900 45.100 0.043 0.000 0.912 73 G HN 0.338 nan 8.290 nan 0.000 0.502 74 T N 0.667 115.256 114.554 0.058 0.000 2.749 74 T HA 0.592 4.935 4.350 -0.012 0.000 0.287 74 T C -0.708 174.037 174.700 0.076 0.000 0.970 74 T CA -0.200 61.947 62.100 0.078 0.000 0.980 74 T CB 1.665 70.571 68.868 0.063 0.000 0.924 74 T HN 0.428 nan 8.240 nan 0.000 0.456 75 V N 5.361 125.338 119.914 0.105 0.000 2.409 75 V HA 0.453 4.566 4.120 -0.012 0.000 0.291 75 V C -0.267 175.899 176.094 0.121 0.000 1.020 75 V CA -0.845 61.500 62.300 0.074 0.000 0.848 75 V CB 1.375 33.215 31.823 0.028 0.000 0.990 75 V HN 0.731 nan 8.190 nan 0.000 0.430 76 L N 5.619 126.893 121.223 0.084 0.000 2.322 76 L HA 0.723 5.055 4.340 -0.012 0.000 0.279 76 L C -0.464 176.437 176.870 0.050 0.000 1.036 76 L CA -0.806 54.090 54.840 0.093 0.000 0.807 76 L CB 1.698 43.791 42.059 0.058 0.000 1.226 76 L HN 0.294 nan 8.230 nan 0.000 0.433 77 V N 1.073 121.013 119.914 0.043 0.000 2.667 77 V HA 0.981 5.094 4.120 -0.012 0.000 0.308 77 V C 0.418 176.477 176.094 -0.059 0.000 1.048 77 V CA -0.185 62.100 62.300 -0.025 0.000 0.928 77 V CB 1.498 33.291 31.823 -0.051 0.000 1.004 77 V HN 1.034 nan 8.190 nan 0.000 0.444 78 G N 3.749 112.512 108.800 -0.061 0.000 2.335 78 G HA2 0.377 4.330 3.960 -0.012 0.000 0.291 78 G HA3 0.377 4.330 3.960 -0.012 0.000 0.291 78 G C -3.247 171.622 174.900 -0.051 0.000 1.261 78 G CA -0.595 44.467 45.100 -0.064 0.000 0.871 78 G HN 0.435 nan 8.290 nan 0.000 0.491 79 P HA 0.260 nan 4.420 nan 0.000 0.220 79 P C -0.016 177.263 177.300 -0.035 0.000 1.778 79 P CA 0.255 63.329 63.100 -0.044 0.000 0.912 79 P CB 0.424 32.093 31.700 -0.052 0.000 1.861 80 T N 1.006 115.542 114.554 -0.029 0.000 2.909 80 T HA 0.281 4.624 4.350 -0.012 0.000 0.286 80 T C -1.225 173.461 174.700 -0.023 0.000 1.002 80 T CA -2.318 59.769 62.100 -0.023 0.000 1.074 80 T CB 0.608 69.465 68.868 -0.018 0.000 0.984 80 T HN 0.019 nan 8.240 nan 0.000 0.495 81 P HA 0.053 nan 4.420 nan 0.000 0.219 81 P C 0.229 177.519 177.300 -0.016 0.000 1.150 81 P CA 0.732 63.822 63.100 -0.017 0.000 0.814 81 P CB -0.094 31.596 31.700 -0.015 0.000 0.787 82 V N -3.644 116.261 119.914 -0.015 0.000 3.007 82 V HA 0.541 4.654 4.120 -0.012 0.000 0.311 82 V C -0.717 175.369 176.094 -0.014 0.000 1.120 82 V CA -1.424 60.868 62.300 -0.014 0.000 0.980 82 V CB 1.802 33.618 31.823 -0.011 0.000 1.033 82 V HN -0.186 nan 8.190 nan 0.000 0.429 83 N N 2.042 120.733 118.700 -0.015 0.000 2.514 83 N HA 0.588 5.321 4.740 -0.012 0.000 0.277 83 N C -0.871 174.632 175.510 -0.012 0.000 1.126 83 N CA 0.022 53.063 53.050 -0.016 0.000 0.978 83 N CB 1.788 40.264 38.487 -0.018 0.000 1.106 83 N HN 0.750 nan 8.380 nan 0.000 0.461 84 I N 2.736 123.300 120.570 -0.010 0.000 2.418 84 I HA 0.257 4.420 4.170 -0.012 0.000 0.287 84 I C -0.432 175.682 176.117 -0.005 0.000 1.008 84 I CA -0.681 60.615 61.300 -0.007 0.000 1.104 84 I CB 1.565 39.562 38.000 -0.004 0.000 1.264 84 I HN 0.184 nan 8.210 nan 0.000 0.438 85 I N 5.943 126.509 120.570 -0.007 0.000 2.297 85 I HA 0.339 4.502 4.170 -0.012 0.000 0.291 85 I C 0.877 176.993 176.117 -0.003 0.000 1.033 85 I CA 0.078 61.375 61.300 -0.005 0.000 1.253 85 I CB 0.561 38.554 38.000 -0.010 0.000 1.396 85 I HN 0.579 nan 8.210 nan 0.000 0.476 86 G N 5.863 114.665 108.800 0.002 0.000 2.568 86 G HA2 0.359 4.312 3.960 -0.012 0.000 0.293 86 G HA3 0.359 4.312 3.960 -0.012 0.000 0.293 86 G C 0.821 175.725 174.900 0.006 0.000 1.347 86 G CA -0.526 44.577 45.100 0.005 0.000 1.039 86 G HN 0.558 nan 8.290 nan 0.000 0.523 87 R N 0.111 120.616 120.500 0.008 0.000 2.237 87 R HA -0.078 4.255 4.340 -0.012 0.000 0.219 87 R C 1.798 178.104 176.300 0.011 0.000 1.080 87 R CA 1.066 57.171 56.100 0.008 0.000 0.995 87 R CB 0.027 30.332 30.300 0.009 0.000 0.875 87 R HN 0.646 nan 8.270 nan 0.000 0.462 88 N N 0.310 119.018 118.700 0.013 0.000 2.461 88 N HA -0.074 4.658 4.740 -0.012 0.000 0.188 88 N C 1.193 176.713 175.510 0.017 0.000 1.134 88 N CA 0.666 53.726 53.050 0.016 0.000 0.878 88 N CB 0.235 38.734 38.487 0.020 0.000 0.972 88 N HN 0.271 nan 8.380 nan 0.000 0.456 89 L N -0.372 120.860 121.223 0.015 0.000 2.685 89 L HA 0.259 4.591 4.340 -0.012 0.000 0.235 89 L C 2.113 178.991 176.870 0.012 0.000 1.070 89 L CA -0.011 54.838 54.840 0.015 0.000 0.888 89 L CB -0.005 42.063 42.059 0.014 0.000 1.203 89 L HN -0.037 nan 8.230 nan 0.000 0.499 90 L N 0.658 121.885 121.223 0.007 0.000 2.042 90 L HA -0.205 4.128 4.340 -0.012 0.000 0.210 90 L C 2.787 179.662 176.870 0.009 0.000 1.076 90 L CA 2.212 57.054 54.840 0.003 0.000 0.749 90 L CB -0.832 41.227 42.059 0.000 0.000 0.893 90 L HN 0.455 nan 8.230 nan 0.000 0.432 91 T N -3.488 111.073 114.554 0.011 0.000 2.777 91 T HA -0.221 4.122 4.350 -0.012 0.000 0.266 91 T C 1.772 176.483 174.700 0.018 0.000 1.040 91 T CA 0.965 63.072 62.100 0.013 0.000 1.141 91 T CB -0.296 68.579 68.868 0.012 0.000 0.868 91 T HN 0.355 nan 8.240 nan 0.000 0.444 92 Q N 1.060 120.873 119.800 0.021 0.000 2.020 92 Q HA -0.005 4.327 4.340 -0.012 0.000 0.202 92 Q C 2.543 178.566 176.000 0.039 0.000 0.982 92 Q CA 1.738 57.557 55.803 0.027 0.000 0.838 92 Q CB -0.508 28.246 28.738 0.027 0.000 0.899 92 Q HN 0.823 nan 8.270 nan 0.000 0.423 93 I N -2.607 117.989 120.570 0.044 0.000 3.241 93 I HA 0.116 4.278 4.170 -0.012 0.000 0.280 93 I C 0.868 177.029 176.117 0.072 0.000 1.320 93 I CA 0.965 62.310 61.300 0.076 0.000 1.413 93 I CB -0.665 37.361 38.000 0.045 0.000 1.060 93 I HN 0.288 nan 8.210 nan 0.000 0.500 94 G N 1.444 110.269 108.800 0.042 0.000 2.198 94 G HA2 -0.304 3.648 3.960 -0.012 0.000 0.257 94 G HA3 -0.304 3.648 3.960 -0.012 0.000 0.257 94 G C 0.212 175.127 174.900 0.025 0.000 1.042 94 G CA 0.120 45.240 45.100 0.034 0.000 0.791 94 G HN 0.652 nan 8.290 nan 0.000 0.502 95 C N 1.225 120.532 119.300 0.013 0.000 2.534 95 C HA 0.910 5.362 4.460 -0.012 0.000 0.385 95 C C 1.171 176.163 174.990 0.004 0.000 1.264 95 C CA 0.946 59.965 59.018 0.002 0.000 2.342 95 C CB 0.426 28.160 27.740 -0.011 0.000 2.564 95 C HN 1.274 nan 8.230 nan 0.000 0.603 96 T N 3.741 118.298 114.554 0.004 0.000 2.812 96 T HA 0.621 4.964 4.350 -0.012 0.000 0.294 96 T C -1.189 173.518 174.700 0.012 0.000 1.159 96 T CA -0.840 61.263 62.100 0.004 0.000 1.008 96 T CB 1.157 70.022 68.868 -0.004 0.000 1.289 96 T HN 0.572 nan 8.240 nan 0.000 0.514 97 L N 1.660 122.895 121.223 0.020 0.000 2.334 97 L HA 0.754 5.087 4.340 -0.012 0.000 0.276 97 L C -0.734 176.162 176.870 0.044 0.000 1.014 97 L CA -0.611 54.262 54.840 0.055 0.000 0.815 97 L CB 1.503 43.617 42.059 0.092 0.000 1.268 97 L HN 0.858 nan 8.230 nan 0.000 0.428 98 N N 3.039 121.792 118.700 0.087 0.000 2.324 98 N HA 0.655 5.388 4.740 -0.012 0.000 0.285 98 N C -1.376 174.245 175.510 0.186 0.000 1.076 98 N CA -0.088 52.983 53.050 0.034 0.000 0.864 98 N CB 2.358 40.856 38.487 0.018 0.000 1.632 98 N HN 0.458 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574