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 1hvi_1_A 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 0.003 0.000 1.155 1 P CA 0.000 63.105 63.100 0.009 0.000 0.800 1 P CB 0.000 31.704 31.700 0.007 0.000 0.726 2 Q N 0.965 120.774 119.800 0.015 0.000 2.372 2 Q HA 0.324 nan 4.340 nan 0.000 0.259 2 Q C -0.693 175.322 176.000 0.024 0.000 0.993 2 Q CA -0.198 55.616 55.803 0.018 0.000 0.854 2 Q CB 0.713 29.467 28.738 0.028 0.000 1.231 2 Q HN 0.116 8.399 8.270 0.021 0.000 0.462 3 I N 5.822 126.401 120.570 0.014 0.000 2.336 3 I HA 0.145 nan 4.170 nan 0.000 0.292 3 I C -0.109 176.018 176.117 0.017 0.000 0.991 3 I CA -0.415 60.897 61.300 0.019 0.000 1.227 3 I CB 0.539 38.540 38.000 0.001 0.000 1.366 3 I HN 0.155 8.367 8.210 0.004 0.000 0.466 4 T N 3.931 118.513 114.554 0.047 0.000 2.847 4 T HA 0.257 nan 4.350 nan 0.000 0.279 4 T C -0.031 174.637 174.700 -0.054 0.000 0.984 4 T CA -1.169 60.942 62.100 0.019 0.000 0.988 4 T CB 1.189 70.170 68.868 0.188 0.000 1.040 4 T HN 0.129 8.413 8.240 0.074 0.000 0.528 5 L N -1.120 119.950 121.223 -0.255 0.000 2.965 5 L HA 0.387 nan 4.340 nan 0.000 0.254 5 L C 0.312 177.020 176.870 -0.270 0.000 1.220 5 L CA 0.102 54.795 54.840 -0.245 0.000 1.023 5 L CB -0.290 41.605 42.059 -0.274 0.000 1.355 5 L HN 0.451 8.423 8.230 -0.431 0.000 0.545 6 W N -1.037 120.256 121.300 -0.011 0.000 2.402 6 W HA -0.200 nan 4.660 nan 0.000 0.286 6 W C 0.514 177.026 176.519 -0.012 0.000 1.221 6 W CA 1.258 58.596 57.345 -0.012 0.000 1.257 6 W CB 0.043 29.498 29.460 -0.009 0.000 1.120 6 W HN -0.264 7.822 8.180 -0.045 0.067 0.551 7 Q N -3.052 116.853 119.800 0.175 0.000 2.297 7 Q HA 0.174 nan 4.340 nan 0.000 0.269 7 Q C -0.609 175.411 176.000 0.032 0.000 1.051 7 Q CA -1.256 54.602 55.803 0.091 0.000 0.869 7 Q CB 1.714 30.502 28.738 0.084 0.000 1.346 7 Q HN -0.388 7.992 8.270 0.189 0.003 0.457 8 R N 1.947 122.458 120.500 0.017 0.000 2.537 8 R HA -0.024 nan 4.340 nan 0.000 0.281 8 R C -1.141 175.158 176.300 -0.001 0.000 0.988 8 R CA -0.771 55.328 56.100 -0.002 0.000 1.077 8 R CB -0.577 29.721 30.300 -0.002 0.000 0.932 8 R HN 0.332 8.617 8.270 0.025 0.000 0.409 9 P HA 0.086 nan 4.420 nan 0.000 0.230 9 P C -1.885 175.409 177.300 -0.011 0.000 1.791 9 P CA -0.505 62.588 63.100 -0.012 0.000 1.020 9 P CB -1.169 30.517 31.700 -0.023 0.000 1.977 10 L N 2.322 123.543 121.223 -0.004 0.000 2.290 10 L HA 0.534 nan 4.340 nan 0.000 0.284 10 L C -0.004 176.864 176.870 -0.003 0.000 1.078 10 L CA 0.088 54.926 54.840 -0.004 0.000 0.815 10 L CB 0.304 42.362 42.059 -0.001 0.000 1.162 10 L HN -0.243 7.920 8.230 0.002 0.068 0.435 11 V N -0.460 119.450 119.914 -0.006 0.000 3.181 11 V HA 0.614 nan 4.120 nan 0.000 0.314 11 V C -1.112 174.981 176.094 -0.002 0.000 1.173 11 V CA -3.350 58.948 62.300 -0.003 0.000 1.052 11 V CB 3.563 35.381 31.823 -0.008 0.000 1.123 11 V HN 0.699 8.780 8.190 -0.009 0.103 0.454 12 T N 3.357 117.912 114.554 0.002 0.000 2.771 12 T HA 0.724 nan 4.350 nan 0.000 0.291 12 T C -0.973 173.730 174.700 0.004 0.000 0.954 12 T CA 0.701 62.803 62.100 0.002 0.000 1.045 12 T CB -0.410 68.462 68.868 0.005 0.000 0.917 12 T HN 0.413 8.656 8.240 0.005 0.000 0.484 13 I N -0.049 120.521 120.570 -0.000 0.000 2.750 13 I HA 1.023 nan 4.170 nan 0.000 0.308 13 I C -2.395 173.721 176.117 -0.002 0.000 1.016 13 I CA -2.630 58.671 61.300 0.001 0.000 1.098 13 I CB 2.790 40.787 38.000 -0.005 0.000 1.279 13 I HN 1.072 9.161 8.210 -0.004 0.118 0.454 14 K N 2.900 123.300 120.400 0.001 0.000 2.323 14 K HA 0.800 nan 4.320 nan 0.000 0.259 14 K C -2.290 174.303 176.600 -0.012 0.000 0.947 14 K CA -1.373 54.911 56.287 -0.006 0.000 0.819 14 K CB 3.394 35.893 32.500 -0.002 0.000 1.109 14 K HN 0.592 8.733 8.250 0.007 0.113 0.429 15 I N 5.199 125.755 120.570 -0.023 0.000 2.692 15 I HA 0.351 nan 4.170 nan 0.000 0.293 15 I C -1.019 175.071 176.117 -0.046 0.000 1.200 15 I CA -1.066 60.212 61.300 -0.036 0.000 1.036 15 I CB 3.171 41.142 38.000 -0.048 0.000 1.258 15 I HN 0.813 9.009 8.210 -0.023 0.000 0.421 16 G N 8.059 116.829 108.800 -0.050 0.000 2.187 16 G HA2 -0.473 nan 3.960 nan 0.000 0.261 16 G HA3 -0.473 nan 3.960 nan 0.000 0.261 16 G C 0.213 175.094 174.900 -0.032 0.000 1.000 16 G CA 1.085 46.155 45.100 -0.050 0.000 0.718 16 G HN 1.080 9.343 8.290 -0.046 0.000 0.519 17 G N -2.822 105.964 108.800 -0.023 0.000 2.184 17 G HA2 -0.504 nan 3.960 nan 0.000 0.264 17 G HA3 -0.504 nan 3.960 nan 0.000 0.264 17 G C -0.037 174.853 174.900 -0.017 0.000 0.975 17 G CA 0.043 45.133 45.100 -0.017 0.000 0.642 17 G HN 0.214 8.455 8.290 -0.023 0.035 0.536 18 Q N 0.055 119.841 119.800 -0.024 0.000 2.222 18 Q HA 0.232 nan 4.340 nan 0.000 0.252 18 Q C -1.131 174.858 176.000 -0.019 0.000 0.926 18 Q CA -1.297 54.493 55.803 -0.022 0.000 0.899 18 Q CB 1.912 30.632 28.738 -0.030 0.000 1.250 18 Q HN 0.162 8.211 8.270 -0.030 0.203 0.441 19 L N 2.157 123.371 121.223 -0.015 0.000 2.276 19 L HA 0.375 nan 4.340 nan 0.000 0.286 19 L C -0.746 176.116 176.870 -0.013 0.000 1.061 19 L CA -0.348 54.485 54.840 -0.011 0.000 0.807 19 L CB 0.719 42.773 42.059 -0.007 0.000 1.177 19 L HN 0.322 8.543 8.230 -0.014 0.000 0.429 20 K N 4.372 124.764 120.400 -0.013 0.000 2.466 20 K HA 0.395 nan 4.320 nan 0.000 0.260 20 K C -1.865 174.729 176.600 -0.011 0.000 1.011 20 K CA -1.960 54.318 56.287 -0.015 0.000 0.871 20 K CB 4.274 36.761 32.500 -0.021 0.000 1.404 20 K HN 0.748 8.991 8.250 -0.012 0.000 0.450 21 E N -0.411 119.782 120.200 -0.011 0.000 2.204 21 E HA 0.633 nan 4.350 nan 0.000 0.276 21 E C -1.515 175.078 176.600 -0.011 0.000 0.974 21 E CA -0.775 55.620 56.400 -0.009 0.000 0.815 21 E CB 2.457 32.153 29.700 -0.007 0.000 1.119 21 E HN 0.267 8.620 8.360 -0.013 0.000 0.393 22 A N 1.492 124.306 122.820 -0.011 0.000 2.556 22 A HA 0.695 nan 4.320 nan 0.000 0.294 22 A C -2.700 174.876 177.584 -0.013 0.000 1.091 22 A CA -1.383 50.646 52.037 -0.013 0.000 0.704 22 A CB 3.889 22.881 19.000 -0.014 0.000 1.300 22 A HN 1.084 9.109 8.150 -0.009 0.120 0.406 23 L N 0.396 121.610 121.223 -0.015 0.000 2.276 23 L HA 0.606 nan 4.340 nan 0.000 0.286 23 L C -1.420 175.438 176.870 -0.019 0.000 1.061 23 L CA -1.423 53.407 54.840 -0.017 0.000 0.807 23 L CB 1.940 43.987 42.059 -0.018 0.000 1.177 23 L HN 0.769 8.873 8.230 -0.016 0.117 0.429 24 L N 7.195 128.405 121.223 -0.021 0.000 2.385 24 L HA 0.095 nan 4.340 nan 0.000 0.281 24 L C -0.929 175.926 176.870 -0.026 0.000 1.106 24 L CA 0.246 55.072 54.840 -0.024 0.000 0.856 24 L CB -0.718 41.324 42.059 -0.028 0.000 1.186 24 L HN 0.652 8.764 8.230 -0.020 0.106 0.453 25 D N 5.119 125.506 120.400 -0.023 0.000 2.446 25 D HA 0.288 nan 4.640 nan 0.000 0.251 25 D C 0.709 176.996 176.300 -0.022 0.000 1.137 25 D CA -1.165 52.821 54.000 -0.024 0.000 0.890 25 D CB 1.741 42.527 40.800 -0.023 0.000 1.071 25 D HN 0.281 8.639 8.370 -0.020 0.000 0.528 26 T N 0.753 115.294 114.554 -0.023 0.000 3.007 26 T HA -0.047 nan 4.350 nan 0.000 0.270 26 T C 1.022 175.712 174.700 -0.017 0.000 1.107 26 T CA 1.704 63.794 62.100 -0.017 0.000 1.118 26 T CB -0.323 68.536 68.868 -0.015 0.000 0.889 26 T HN 0.322 8.546 8.240 -0.027 0.000 0.506 27 G N 0.963 109.749 108.800 -0.024 0.000 3.088 27 G HA2 0.063 nan 3.960 nan 0.000 0.212 27 G HA3 0.063 nan 3.960 nan 0.000 0.212 27 G C -1.603 173.283 174.900 -0.023 0.000 1.173 27 G CA -0.521 44.564 45.100 -0.025 0.000 0.779 27 G HN -0.494 7.904 8.290 -0.027 -0.125 0.540 28 A N 0.345 123.153 122.820 -0.019 0.000 2.318 28 A HA 0.357 nan 4.320 nan 0.000 0.324 28 A C -0.842 176.738 177.584 -0.008 0.000 1.170 28 A CA -1.306 50.721 52.037 -0.016 0.000 0.810 28 A CB 1.767 20.757 19.000 -0.016 0.000 1.198 28 A HN -0.546 7.419 8.150 -0.018 0.174 0.484 29 D N 3.423 123.821 120.400 -0.004 0.000 2.183 29 D HA -0.169 nan 4.640 nan 0.000 0.203 29 D C -0.856 175.449 176.300 0.009 0.000 0.969 29 D CA 2.455 56.458 54.000 0.004 0.000 0.842 29 D CB 0.295 41.101 40.800 0.010 0.000 0.957 29 D HN 0.487 8.853 8.370 -0.007 0.000 0.484 30 D N -3.666 116.740 120.400 0.009 0.000 2.450 30 D HA 0.249 nan 4.640 nan 0.000 0.238 30 D C -0.996 175.311 176.300 0.011 0.000 1.020 30 D CA -0.721 53.288 54.000 0.016 0.000 1.010 30 D CB 3.108 43.923 40.800 0.025 0.000 1.342 30 D HN -0.642 7.711 8.370 0.005 0.020 0.530 31 T N 2.332 116.896 114.554 0.017 0.000 2.744 31 T HA 0.231 nan 4.350 nan 0.000 0.291 31 T C -1.073 173.637 174.700 0.016 0.000 0.957 31 T CA 0.119 62.227 62.100 0.012 0.000 1.002 31 T CB 0.441 69.317 68.868 0.013 0.000 0.919 31 T HN 0.428 8.722 8.240 0.024 -0.039 0.468 32 V N 7.904 127.821 119.914 0.005 0.000 2.376 32 V HA 0.816 nan 4.120 nan 0.000 0.287 32 V C -1.498 174.591 176.094 -0.009 0.000 1.015 32 V CA -0.838 61.463 62.300 0.002 0.000 0.834 32 V CB 0.598 32.420 31.823 -0.001 0.000 1.001 32 V HN 0.189 8.378 8.190 -0.001 0.000 0.428 33 L N 5.742 126.957 121.223 -0.013 0.000 2.334 33 L HA 0.731 nan 4.340 nan 0.000 0.272 33 L C -0.400 176.451 176.870 -0.032 0.000 1.020 33 L CA -1.848 52.976 54.840 -0.027 0.000 0.812 33 L CB 2.033 44.068 42.059 -0.040 0.000 1.264 33 L HN 1.199 9.315 8.230 -0.006 0.111 0.439 34 E N 0.782 120.962 120.200 -0.034 0.000 2.436 34 E HA -0.225 nan 4.350 nan 0.000 0.262 34 E C -0.273 176.298 176.600 -0.049 0.000 1.063 34 E CA 0.086 56.464 56.400 -0.037 0.000 0.944 34 E CB 0.338 30.019 29.700 -0.032 0.000 0.950 34 E HN 0.457 9.224 8.360 -0.031 -0.426 0.444 35 E N 1.263 121.434 120.200 -0.049 0.000 2.868 35 E HA -0.342 nan 4.350 nan 0.000 0.246 35 E C -0.846 175.716 176.600 -0.063 0.000 0.962 35 E CA 1.430 57.794 56.400 -0.061 0.000 0.955 35 E CB -1.001 28.668 29.700 -0.052 0.000 0.903 35 E HN 0.125 8.460 8.360 -0.041 0.000 0.524 36 M N 0.080 119.631 119.600 -0.081 0.000 2.644 36 M HA 0.383 nan 4.480 nan 0.000 0.273 36 M C -1.788 174.454 176.300 -0.097 0.000 1.253 36 M CA -1.072 54.178 55.300 -0.083 0.000 0.852 36 M CB 3.716 36.260 32.600 -0.094 0.000 1.708 36 M HN -0.511 7.723 8.290 -0.093 0.000 0.471 37 S N 0.939 116.595 115.700 -0.073 0.000 2.430 37 S HA 0.455 nan 4.470 nan 0.000 0.289 37 S C -1.122 173.412 174.600 -0.110 0.000 1.143 37 S CA -0.433 57.736 58.200 -0.053 0.000 1.067 37 S CB 0.033 63.233 63.200 0.000 0.000 0.964 37 S HN 0.337 8.611 8.310 -0.060 0.000 0.485 38 L N 4.917 126.020 121.223 -0.200 0.000 2.334 38 L HA 0.546 nan 4.340 nan 0.000 0.273 38 L C -1.652 175.187 176.870 -0.053 0.000 1.013 38 L CA -3.310 51.349 54.840 -0.302 0.000 0.816 38 L CB 1.188 42.731 42.059 -0.861 0.000 1.278 38 L HN 0.010 8.157 8.230 -0.139 0.000 0.431 39 P HA 0.098 nan 4.420 nan 0.000 0.275 39 P C -0.453 176.979 177.300 0.220 0.000 1.227 39 P CA -0.132 63.034 63.100 0.110 0.000 0.781 39 P CB 0.388 32.122 31.700 0.056 0.000 0.906 40 G N 0.237 109.198 108.800 0.269 0.000 2.362 40 G HA2 -0.200 nan 3.960 nan 0.000 0.656 40 G HA3 -0.200 nan 3.960 nan 0.000 0.656 40 G C -1.789 173.279 174.900 0.280 0.000 1.376 40 G CA -0.723 44.555 45.100 0.296 0.000 0.971 40 G HN -0.309 8.116 8.290 0.226 0.000 0.636 41 R N -0.365 120.212 120.500 0.128 0.000 2.531 41 R HA 0.372 nan 4.340 nan 0.000 0.273 41 R C -0.806 175.430 176.300 -0.106 0.000 1.070 41 R CA -0.360 55.729 56.100 -0.018 0.000 1.112 41 R CB 0.696 30.947 30.300 -0.081 0.000 1.049 41 R HN 0.230 8.572 8.270 0.121 0.000 0.508 42 W N -1.767 119.333 121.300 -0.334 0.000 3.029 42 W HA 0.418 nan 4.660 nan 0.000 0.339 42 W C -1.830 174.530 176.519 -0.265 0.000 1.198 42 W CA -2.067 54.976 57.345 -0.503 0.000 1.148 42 W CB 1.754 30.603 29.460 -1.017 0.000 1.451 42 W HN -0.143 7.626 8.180 -0.685 0.000 0.564 43 K N -0.542 119.921 120.400 0.105 0.000 2.259 43 K HA 0.515 nan 4.320 nan 0.000 0.252 43 K C -2.302 174.506 176.600 0.347 0.000 0.936 43 K CA -3.285 53.032 56.287 0.050 0.000 0.810 43 K CB 1.000 33.503 32.500 0.004 0.000 1.143 43 K HN 0.057 8.391 8.250 0.140 0.000 0.427 44 P HA 0.131 nan 4.420 nan 0.000 0.268 44 P C -1.468 175.929 177.300 0.161 0.000 1.204 44 P CA -0.024 63.272 63.100 0.327 0.000 0.768 44 P CB 0.327 32.163 31.700 0.226 0.000 0.842 45 K N 3.209 123.690 120.400 0.135 0.000 2.466 45 K HA 0.332 nan 4.320 nan 0.000 0.260 45 K C -1.806 174.846 176.600 0.087 0.000 1.011 45 K CA -1.290 55.052 56.287 0.092 0.000 0.871 45 K CB 3.920 36.473 32.500 0.088 0.000 1.404 45 K HN 0.851 9.084 8.250 0.143 0.103 0.450 46 M N 0.279 119.931 119.600 0.087 0.000 2.436 46 M HA 0.740 nan 4.480 nan 0.000 0.331 46 M C -0.679 175.742 176.300 0.202 0.000 1.135 46 M CA -1.523 53.859 55.300 0.137 0.000 0.987 46 M CB 1.127 33.788 32.600 0.101 0.000 1.687 46 M HN 0.094 8.428 8.290 0.073 0.000 0.445 47 I N -3.002 117.708 120.570 0.234 0.000 2.865 47 I HA 0.491 nan 4.170 nan 0.000 0.302 47 I C -1.901 174.272 176.117 0.092 0.000 1.140 47 I CA -1.452 59.963 61.300 0.191 0.000 1.021 47 I CB 3.291 41.339 38.000 0.080 0.000 1.233 47 I HN 0.680 9.017 8.210 0.211 0.000 0.427 48 G N 0.308 109.030 108.800 -0.130 0.000 2.600 48 G HA2 0.820 nan 3.960 nan 0.000 0.303 48 G HA3 0.820 nan 3.960 nan 0.000 0.303 48 G C -1.493 173.203 174.900 -0.339 0.000 1.253 48 G CA -1.578 43.166 45.100 -0.593 0.000 0.974 48 G HN 0.082 8.358 8.290 -0.024 0.000 0.483 49 G N -1.976 106.605 108.800 -0.365 0.000 2.604 49 G HA2 0.311 nan 3.960 nan 0.000 0.242 49 G HA3 0.311 nan 3.960 nan 0.000 0.242 49 G C -1.242 173.542 174.900 -0.193 0.000 1.208 49 G CA -0.255 44.715 45.100 -0.216 0.000 0.912 49 G HN 0.277 8.281 8.290 -0.477 0.000 0.502 50 I N 1.344 121.840 120.570 -0.123 0.000 2.683 50 I HA -0.172 nan 4.170 nan 0.000 0.286 50 I C 1.108 177.168 176.117 -0.094 0.000 1.175 50 I CA 2.269 63.511 61.300 -0.096 0.000 1.429 50 I CB -1.208 36.753 38.000 -0.066 0.000 1.371 50 I HN 0.410 8.558 8.210 -0.103 0.000 0.569 51 G N 7.167 115.919 108.800 -0.081 0.000 2.258 51 G HA2 -0.279 nan 3.960 nan 0.000 0.233 51 G HA3 -0.279 nan 3.960 nan 0.000 0.233 51 G C -0.769 174.091 174.900 -0.066 0.000 1.006 51 G CA -0.603 44.461 45.100 -0.060 0.000 0.620 51 G HN 0.587 8.831 8.290 -0.076 0.000 0.511 52 G N -0.327 108.386 108.800 -0.146 0.000 2.265 52 G HA2 -0.126 nan 3.960 nan 0.000 0.246 52 G HA3 -0.126 nan 3.960 nan 0.000 0.246 52 G C -2.712 171.966 174.900 -0.370 0.000 1.299 52 G CA -0.458 44.533 45.100 -0.181 0.000 1.117 52 G HN -0.408 7.682 8.290 -0.189 0.086 0.485 53 F N 1.205 121.156 119.950 0.002 0.000 2.480 53 F HA 0.799 nan 4.527 nan 0.000 0.329 53 F C -0.155 175.647 175.800 0.003 0.000 1.091 53 F CA -0.886 57.116 58.000 0.003 0.000 0.972 53 F CB 2.554 41.557 39.000 0.006 0.000 1.150 53 F HN -0.010 8.416 8.300 0.209 0.000 0.467 54 I N -1.916 118.759 120.570 0.175 0.000 2.846 54 I HA 0.523 nan 4.170 nan 0.000 0.307 54 I C -1.722 174.466 176.117 0.118 0.000 1.053 54 I CA -1.947 59.422 61.300 0.115 0.000 1.050 54 I CB 3.606 41.636 38.000 0.049 0.000 1.239 54 I HN 1.033 9.339 8.210 0.159 0.000 0.439 55 K N 2.243 122.689 120.400 0.077 0.000 2.201 55 K HA 0.533 nan 4.320 nan 0.000 0.278 55 K C -0.515 176.103 176.600 0.030 0.000 1.027 55 K CA -0.234 56.090 56.287 0.062 0.000 0.909 55 K CB 0.423 32.954 32.500 0.052 0.000 1.062 55 K HN 0.003 8.290 8.250 0.062 0.000 0.465 56 V N -1.377 118.557 119.914 0.034 0.000 3.001 56 V HA 0.620 nan 4.120 nan 0.000 0.314 56 V C -1.474 174.601 176.094 -0.031 0.000 1.099 56 V CA -3.174 59.122 62.300 -0.006 0.000 0.989 56 V CB 3.583 35.419 31.823 0.022 0.000 1.040 56 V HN 0.924 9.044 8.190 0.062 0.107 0.434 57 R N -0.266 120.146 120.500 -0.147 0.000 2.254 57 R HA 0.441 nan 4.340 nan 0.000 0.318 57 R C -1.384 174.916 176.300 -0.001 0.000 1.031 57 R CA -1.252 54.709 56.100 -0.231 0.000 0.905 57 R CB 1.221 31.019 30.300 -0.837 0.000 1.050 57 R HN 0.945 9.013 8.270 -0.144 0.115 0.456 58 Q N 5.184 125.043 119.800 0.097 0.000 2.296 58 Q HA 0.376 nan 4.340 nan 0.000 0.257 58 Q C -1.316 174.699 176.000 0.025 0.000 0.942 58 Q CA -0.837 55.028 55.803 0.103 0.000 0.939 58 Q CB 2.026 30.825 28.738 0.101 0.000 1.198 58 Q HN 0.795 9.082 8.270 0.218 0.114 0.429 59 Y N 8.081 128.450 120.300 0.116 0.000 2.328 59 Y HA 0.213 nan 4.550 nan 0.000 0.337 59 Y C -1.587 174.357 175.900 0.073 0.000 0.966 59 Y CA -1.014 57.153 58.100 0.111 0.000 1.136 59 Y CB 1.714 40.221 38.460 0.079 0.000 1.170 59 Y HN 0.898 9.409 8.280 0.385 0.000 0.470 60 D N 2.050 122.572 120.400 0.203 0.000 2.332 60 D HA 0.102 nan 4.640 nan 0.000 0.252 60 D C -0.321 176.052 176.300 0.122 0.000 1.050 60 D CA -0.523 53.557 54.000 0.133 0.000 0.970 60 D CB 1.064 41.915 40.800 0.085 0.000 1.141 60 D HN 0.204 8.681 8.370 0.179 0.000 0.485 61 Q N -2.682 117.169 119.800 0.085 0.000 2.435 61 Q HA -0.402 nan 4.340 nan 0.000 0.286 61 Q C -0.501 175.537 176.000 0.065 0.000 1.229 61 Q CA 0.831 56.673 55.803 0.066 0.000 0.884 61 Q CB -0.626 28.145 28.738 0.056 0.000 1.245 61 Q HN 0.459 8.774 8.270 0.075 0.000 0.488 62 I N -1.015 119.595 120.570 0.068 0.000 2.441 62 I HA -0.035 nan 4.170 nan 0.000 0.287 62 I C -0.581 175.551 176.117 0.024 0.000 1.049 62 I CA -1.971 59.355 61.300 0.042 0.000 1.381 62 I CB 0.116 38.133 38.000 0.028 0.000 1.409 62 I HN 0.075 8.219 8.210 0.077 0.112 0.523 63 L N 7.742 128.974 121.223 0.015 0.000 2.418 63 L HA 0.261 nan 4.340 nan 0.000 0.274 63 L C -1.758 175.113 176.870 0.002 0.000 1.135 63 L CA -0.047 54.799 54.840 0.011 0.000 0.870 63 L CB 0.430 42.494 42.059 0.009 0.000 1.154 63 L HN 0.489 8.728 8.230 0.015 0.000 0.462 64 I N 5.730 126.306 120.570 0.009 0.000 2.647 64 I HA 0.584 nan 4.170 nan 0.000 0.295 64 I C -2.998 173.130 176.117 0.018 0.000 1.078 64 I CA -1.976 59.328 61.300 0.006 0.000 1.048 64 I CB 4.193 42.195 38.000 0.003 0.000 1.239 64 I HN 0.884 9.103 8.210 0.016 0.000 0.421 65 E N 7.850 128.060 120.200 0.017 0.000 2.165 65 E HA 0.679 nan 4.350 nan 0.000 0.266 65 E C -1.683 174.942 176.600 0.041 0.000 0.889 65 E CA -1.872 54.548 56.400 0.035 0.000 0.756 65 E CB 3.140 32.855 29.700 0.026 0.000 1.131 65 E HN 0.462 8.827 8.360 0.008 0.000 0.411 66 I N 6.507 127.116 120.570 0.064 0.000 2.354 66 I HA 0.262 nan 4.170 nan 0.000 0.286 66 I C -0.149 176.012 176.117 0.074 0.000 1.007 66 I CA -0.705 60.621 61.300 0.043 0.000 1.167 66 I CB 1.242 39.249 38.000 0.012 0.000 1.320 66 I HN 0.943 9.106 8.210 0.090 0.101 0.458 67 C N 10.190 129.527 119.300 0.061 0.000 4.028 67 C HA -0.328 nan 4.460 nan 0.000 0.300 67 C C 0.518 175.633 174.990 0.208 0.000 1.399 67 C CA 1.117 60.194 59.018 0.099 0.000 2.051 67 C CB -3.296 24.479 27.740 0.057 0.000 1.318 67 C HN 0.609 8.860 8.230 0.036 0.000 0.696 68 G N -3.947 104.933 108.800 0.134 0.000 2.175 68 G HA2 -0.407 nan 3.960 nan 0.000 0.265 68 G HA3 -0.407 nan 3.960 nan 0.000 0.265 68 G C -0.829 174.101 174.900 0.050 0.000 0.979 68 G CA 0.204 45.356 45.100 0.086 0.000 0.663 68 G HN 0.281 8.623 8.290 0.086 0.000 0.533 69 H N 1.371 120.441 119.070 0.001 0.000 2.488 69 H HA 0.104 nan 4.556 nan 0.000 0.322 69 H C -0.925 174.404 175.328 0.002 0.000 1.078 69 H CA -1.134 54.915 56.048 0.002 0.000 1.260 69 H CB 1.732 31.495 29.762 0.003 0.000 1.425 69 H HN 0.095 8.367 8.280 0.330 0.207 0.471 70 K N 4.940 125.384 120.400 0.074 0.000 2.298 70 K HA 0.203 nan 4.320 nan 0.000 0.280 70 K C -1.255 175.379 176.600 0.058 0.000 1.032 70 K CA 0.244 56.562 56.287 0.051 0.000 0.958 70 K CB 0.594 33.106 32.500 0.020 0.000 0.978 70 K HN 0.496 8.757 8.250 0.018 0.000 0.472 71 A N 4.287 127.134 122.820 0.045 0.000 2.435 71 A HA 0.627 nan 4.320 nan 0.000 0.304 71 A C -2.275 175.326 177.584 0.029 0.000 1.064 71 A CA -1.360 50.700 52.037 0.037 0.000 0.727 71 A CB 3.841 22.862 19.000 0.035 0.000 1.284 71 A HN 1.113 9.180 8.150 0.039 0.107 0.415 72 I N 1.224 121.811 120.570 0.028 0.000 2.439 72 I HA 0.532 nan 4.170 nan 0.000 0.283 72 I C -0.839 175.297 176.117 0.032 0.000 1.023 72 I CA -0.675 60.642 61.300 0.028 0.000 1.100 72 I CB 1.288 39.304 38.000 0.026 0.000 1.238 72 I HN 0.508 9.096 8.210 0.029 -0.361 0.445 73 G N 5.538 114.360 108.800 0.036 0.000 2.554 73 G HA2 0.134 nan 3.960 nan 0.000 0.306 73 G HA3 0.134 nan 3.960 nan 0.000 0.306 73 G C -2.787 172.147 174.900 0.055 0.000 1.320 73 G CA 0.137 45.261 45.100 0.041 0.000 0.800 73 G HN 0.337 8.552 8.290 0.035 0.096 0.481 74 T N 1.362 115.952 114.554 0.059 0.000 2.851 74 T HA 0.293 nan 4.350 nan 0.000 0.298 74 T C -0.581 174.166 174.700 0.077 0.000 0.977 74 T CA 1.121 63.269 62.100 0.079 0.000 1.126 74 T CB 0.320 69.231 68.868 0.071 0.000 0.916 74 T HN -0.150 8.120 8.240 0.049 0.000 0.529 75 V N 7.829 127.809 119.914 0.110 0.000 2.487 75 V HA 0.495 nan 4.120 nan 0.000 0.298 75 V C -1.546 174.630 176.094 0.137 0.000 1.028 75 V CA -0.885 61.469 62.300 0.090 0.000 0.860 75 V CB 2.847 34.699 31.823 0.048 0.000 0.991 75 V HN 1.139 9.311 8.190 0.154 0.111 0.427 76 L N 6.294 127.571 121.223 0.090 0.000 2.307 76 L HA 0.725 nan 4.340 nan 0.000 0.282 76 L C -1.287 175.619 176.870 0.060 0.000 1.051 76 L CA -0.712 54.184 54.840 0.094 0.000 0.804 76 L CB 1.081 43.176 42.059 0.061 0.000 1.197 76 L HN 0.874 9.033 8.230 0.059 0.106 0.431 77 V N 1.740 121.692 119.914 0.063 0.000 2.495 77 V HA 0.793 nan 4.120 nan 0.000 0.298 77 V C -0.944 175.121 176.094 -0.048 0.000 1.031 77 V CA -1.562 60.736 62.300 -0.004 0.000 0.871 77 V CB 1.735 33.552 31.823 -0.010 0.000 0.988 77 V HN 0.813 8.956 8.190 0.104 0.109 0.432 78 G N 3.527 112.300 108.800 -0.046 0.000 2.340 78 G HA2 0.389 nan 3.960 nan 0.000 0.299 78 G HA3 0.389 nan 3.960 nan 0.000 0.299 78 G C -3.485 171.395 174.900 -0.033 0.000 1.291 78 G CA 0.912 45.983 45.100 -0.048 0.000 0.841 78 G HN 0.817 9.085 8.290 -0.038 0.000 0.500 79 P HA 0.125 nan 4.420 nan 0.000 0.218 79 P C -1.410 175.881 177.300 -0.015 0.000 1.793 79 P CA -0.860 62.228 63.100 -0.019 0.000 0.941 79 P CB -1.625 30.067 31.700 -0.013 0.000 1.919 80 T N 2.701 117.245 114.554 -0.018 0.000 2.907 80 T HA 0.226 nan 4.350 nan 0.000 0.298 80 T C -0.311 174.378 174.700 -0.018 0.000 1.017 80 T CA -2.552 59.537 62.100 -0.018 0.000 1.118 80 T CB 0.530 69.387 68.868 -0.018 0.000 0.948 80 T HN -0.205 7.941 8.240 -0.021 0.081 0.531 81 P HA -0.063 nan 4.420 nan 0.000 0.218 81 P C -1.498 175.792 177.300 -0.017 0.000 1.146 81 P CA 0.713 63.803 63.100 -0.017 0.000 0.813 81 P CB 0.246 31.936 31.700 -0.018 0.000 0.778 82 V N -1.634 118.269 119.914 -0.018 0.000 2.969 82 V HA 0.176 nan 4.120 nan 0.000 0.304 82 V C -2.486 173.597 176.094 -0.018 0.000 1.192 82 V CA -1.345 60.945 62.300 -0.018 0.000 0.962 82 V CB 3.319 35.132 31.823 -0.017 0.000 1.045 82 V HN -0.652 7.490 8.190 -0.019 0.037 0.428 83 N N 6.326 125.015 118.700 -0.018 0.000 2.468 83 N HA 0.261 nan 4.740 nan 0.000 0.265 83 N C -1.080 174.420 175.510 -0.017 0.000 1.199 83 N CA 0.904 53.943 53.050 -0.019 0.000 0.928 83 N CB -0.150 38.325 38.487 -0.020 0.000 1.059 83 N HN 0.319 8.688 8.380 -0.018 0.000 0.467 84 I N 4.642 125.203 120.570 -0.016 0.000 2.406 84 I HA 0.539 nan 4.170 nan 0.000 0.290 84 I C -1.098 175.012 176.117 -0.012 0.000 0.999 84 I CA -1.875 59.416 61.300 -0.015 0.000 1.124 84 I CB 1.480 39.471 38.000 -0.016 0.000 1.289 84 I HN 0.911 9.005 8.210 -0.015 0.107 0.441 85 I N 7.963 128.526 120.570 -0.013 0.000 2.297 85 I HA 0.310 nan 4.170 nan 0.000 0.291 85 I C -0.698 175.413 176.117 -0.010 0.000 1.033 85 I CA -2.477 58.817 61.300 -0.010 0.000 1.253 85 I CB -1.124 36.868 38.000 -0.013 0.000 1.396 85 I HN 0.899 8.993 8.210 -0.015 0.107 0.476 86 G N 5.058 113.855 108.800 -0.005 0.000 2.557 86 G HA2 0.518 nan 3.960 nan 0.000 0.302 86 G HA3 0.518 nan 3.960 nan 0.000 0.302 86 G C 0.544 175.443 174.900 -0.002 0.000 1.311 86 G CA -1.628 43.470 45.100 -0.004 0.000 1.030 86 G HN 0.059 8.348 8.290 -0.001 0.000 0.509 87 R N 0.225 120.724 120.500 -0.001 0.000 2.170 87 R HA -0.524 nan 4.340 nan 0.000 0.242 87 R C 2.590 178.893 176.300 0.006 0.000 1.145 87 R CA 4.087 60.188 56.100 0.001 0.000 0.984 87 R CB -0.285 30.016 30.300 0.002 0.000 0.869 87 R HN 0.602 8.870 8.270 -0.002 0.000 0.455 88 N N -0.524 118.182 118.700 0.010 0.000 2.137 88 N HA -0.280 nan 4.740 nan 0.000 0.190 88 N C 1.635 177.154 175.510 0.015 0.000 1.017 88 N CA 2.982 56.041 53.050 0.015 0.000 0.859 88 N CB -0.653 37.846 38.487 0.021 0.000 1.002 88 N HN -0.411 7.955 8.380 0.010 0.020 0.428 89 L N -1.911 119.319 121.223 0.011 0.000 2.470 89 L HA 0.115 nan 4.340 nan 0.000 0.219 89 L C 1.451 178.323 176.870 0.004 0.000 1.071 89 L CA 1.073 55.919 54.840 0.011 0.000 0.850 89 L CB 0.390 42.456 42.059 0.011 0.000 1.040 89 L HN -0.675 7.547 8.230 0.009 0.013 0.475 90 L N -0.553 120.668 121.223 -0.003 0.000 2.079 90 L HA -0.517 nan 4.340 nan 0.000 0.210 90 L C 1.906 178.771 176.870 -0.008 0.000 1.081 90 L CA 3.810 58.643 54.840 -0.012 0.000 0.752 90 L CB -0.783 41.267 42.059 -0.015 0.000 0.896 90 L HN 0.049 8.278 8.230 -0.002 0.000 0.433 91 T N -4.557 109.998 114.554 0.001 0.000 2.821 91 T HA -0.342 nan 4.350 nan 0.000 0.267 91 T C 2.793 177.500 174.700 0.011 0.000 1.046 91 T CA 3.341 65.444 62.100 0.005 0.000 1.139 91 T CB -0.697 68.176 68.868 0.008 0.000 0.871 91 T HN -0.242 7.999 8.240 0.002 0.000 0.454 92 Q N 2.475 122.284 119.800 0.016 0.000 2.135 92 Q HA -0.237 nan 4.340 nan 0.000 0.204 92 Q C 1.738 177.761 176.000 0.039 0.000 0.981 92 Q CA 2.706 58.525 55.803 0.026 0.000 0.856 92 Q CB 0.010 28.765 28.738 0.029 0.000 0.902 92 Q HN -0.087 8.191 8.270 0.014 0.000 0.425 93 I N -9.130 111.458 120.570 0.029 0.000 3.749 93 I HA 0.078 nan 4.170 nan 0.000 0.314 93 I C 0.228 176.350 176.117 0.009 0.000 1.267 93 I CA -0.545 60.779 61.300 0.040 0.000 1.169 93 I CB -0.478 37.509 38.000 -0.022 0.000 1.009 93 I HN -0.703 7.515 8.210 0.014 0.000 0.444 94 G N -0.126 108.680 108.800 0.011 0.000 2.176 94 G HA2 -0.368 nan 3.960 nan 0.000 0.252 94 G HA3 -0.368 nan 3.960 nan 0.000 0.252 94 G C -0.370 174.520 174.900 -0.016 0.000 1.024 94 G CA 0.228 45.332 45.100 0.006 0.000 0.755 94 G HN -0.547 7.558 8.290 0.016 0.194 0.507 95 C N 0.953 120.237 119.300 -0.027 0.000 2.585 95 C HA 0.168 nan 4.460 nan 0.000 0.406 95 C C 0.183 175.163 174.990 -0.016 0.000 1.312 95 C CA 0.544 59.542 59.018 -0.032 0.000 1.924 95 C CB -0.611 27.105 27.740 -0.041 0.000 2.578 95 C HN -0.303 7.891 8.230 -0.023 0.022 0.580 96 T N 4.638 119.185 114.554 -0.013 0.000 2.916 96 T HA 0.223 nan 4.350 nan 0.000 0.292 96 T C -1.218 173.486 174.700 0.007 0.000 1.064 96 T CA -1.376 60.722 62.100 -0.003 0.000 1.011 96 T CB 2.016 70.880 68.868 -0.006 0.000 1.152 96 T HN 0.060 8.290 8.240 -0.018 0.000 0.510 97 L N 1.663 122.900 121.223 0.024 0.000 2.289 97 L HA 0.242 nan 4.340 nan 0.000 0.285 97 L C -0.553 176.359 176.870 0.070 0.000 1.049 97 L CA -0.511 54.366 54.840 0.061 0.000 0.804 97 L CB 0.802 42.922 42.059 0.103 0.000 1.195 97 L HN 0.247 8.489 8.230 0.021 0.000 0.428 98 N N 3.125 121.883 118.700 0.098 0.000 2.249 98 N HA 0.385 nan 4.740 nan 0.000 0.296 98 N C -1.628 173.992 175.510 0.182 0.000 1.051 98 N CA -0.159 52.920 53.050 0.048 0.000 0.815 98 N CB 2.181 40.672 38.487 0.007 0.000 1.487 98 N HN 0.241 8.678 8.380 0.094 0.000 0.475 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 99 F HN 0.000 8.032 8.300 -0.447 0.000 0.574