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 1tsu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.284 177.300 -0.026 0.000 1.155 1 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 1 P CB 0.000 31.685 31.700 -0.024 0.000 0.726 2 Q N 0.778 120.577 119.800 -0.002 0.000 2.307 2 Q HA 0.710 5.059 4.340 0.016 0.000 0.262 2 Q C -1.233 174.774 176.000 0.013 0.000 0.961 2 Q CA -0.572 55.234 55.803 0.006 0.000 0.882 2 Q CB 0.855 29.607 28.738 0.023 0.000 1.264 2 Q HN 0.385 nan 8.270 nan 0.000 0.446 3 I N 3.597 124.168 120.570 0.002 0.000 2.418 3 I HA 0.292 4.472 4.170 0.016 0.000 0.287 3 I C 0.050 176.161 176.117 -0.009 0.000 1.008 3 I CA -0.688 60.613 61.300 0.002 0.000 1.104 3 I CB 2.050 40.040 38.000 -0.017 0.000 1.264 3 I HN 0.673 nan 8.210 nan 0.000 0.438 4 T N 3.582 118.147 114.554 0.018 0.000 2.918 4 T HA 0.529 4.888 4.350 0.016 0.000 0.283 4 T C 0.396 175.022 174.700 -0.122 0.000 1.001 4 T CA -0.735 61.340 62.100 -0.042 0.000 1.041 4 T CB 1.455 70.437 68.868 0.190 0.000 1.028 4 T HN 0.438 nan 8.240 nan 0.000 0.511 5 L N 0.760 121.772 121.223 -0.352 0.000 2.848 5 L HA 0.247 4.596 4.340 0.016 0.000 0.240 5 L C 1.473 178.122 176.870 -0.369 0.000 1.232 5 L CA -0.582 54.065 54.840 -0.321 0.000 1.031 5 L CB -0.272 41.597 42.059 -0.316 0.000 1.338 5 L HN 0.702 nan 8.230 nan 0.000 0.509 6 W N 1.768 123.060 121.300 -0.012 0.000 2.402 6 W HA -0.050 4.608 4.660 -0.002 0.000 0.286 6 W C 1.326 177.838 176.519 -0.012 0.000 1.221 6 W CA 0.797 58.135 57.345 -0.012 0.000 1.257 6 W CB -0.072 29.383 29.460 -0.009 0.000 1.120 6 W HN 0.123 nan 8.180 nan 0.000 0.551 7 K N 0.764 121.245 120.400 0.136 0.000 2.221 7 K HA 0.509 4.838 4.320 0.016 0.000 0.243 7 K C 0.063 176.672 176.600 0.015 0.000 0.968 7 K CA -0.871 55.462 56.287 0.077 0.000 0.846 7 K CB 0.563 33.114 32.500 0.085 0.000 1.141 7 K HN -0.060 nan 8.250 nan 0.000 0.434 8 R N 2.047 122.549 120.500 0.004 0.000 2.585 8 R HA 0.068 4.417 4.340 0.016 0.000 0.275 8 R C -1.817 174.475 176.300 -0.013 0.000 1.018 8 R CA -1.059 55.033 56.100 -0.014 0.000 1.072 8 R CB 0.462 30.756 30.300 -0.010 0.000 0.953 8 R HN 0.535 nan 8.270 nan 0.000 0.419 9 P HA 0.071 nan 4.420 nan 0.000 0.237 9 P C -0.784 176.505 177.300 -0.019 0.000 1.788 9 P CA 0.164 63.251 63.100 -0.023 0.000 1.061 9 P CB 0.037 31.715 31.700 -0.036 0.000 1.967 10 L N 2.775 123.992 121.223 -0.011 0.000 2.312 10 L HA 0.550 4.899 4.340 0.016 0.000 0.281 10 L C 0.877 177.742 176.870 -0.007 0.000 1.070 10 L CA -0.832 54.002 54.840 -0.010 0.000 0.805 10 L CB 1.506 43.561 42.059 -0.006 0.000 1.174 10 L HN 0.104 nan 8.230 nan 0.000 0.434 11 V N -0.888 119.020 119.914 -0.010 0.000 3.159 11 V HA 0.603 4.732 4.120 0.016 0.000 0.308 11 V C -0.219 175.872 176.094 -0.006 0.000 1.190 11 V CA -0.617 61.678 62.300 -0.008 0.000 1.037 11 V CB 1.989 33.804 31.823 -0.013 0.000 1.060 11 V HN 0.641 nan 8.190 nan 0.000 0.437 12 T N 4.385 118.938 114.554 -0.002 0.000 2.817 12 T HA 0.680 5.039 4.350 0.016 0.000 0.293 12 T C 0.003 174.703 174.700 0.000 0.000 0.964 12 T CA 0.071 62.171 62.100 -0.001 0.000 1.085 12 T CB 0.599 69.468 68.868 0.001 0.000 0.921 12 T HN 0.998 nan 8.240 nan 0.000 0.502 13 I N 0.432 120.999 120.570 -0.004 0.000 2.740 13 I HA 0.779 4.959 4.170 0.016 0.000 0.303 13 I C -0.469 175.644 176.117 -0.007 0.000 1.044 13 I CA -1.444 59.854 61.300 -0.004 0.000 1.064 13 I CB 2.155 40.150 38.000 -0.009 0.000 1.249 13 I HN 0.429 nan 8.210 nan 0.000 0.433 14 R N 5.527 126.024 120.500 -0.006 0.000 2.437 14 R HA 0.752 5.102 4.340 0.016 0.000 0.310 14 R C -1.766 174.523 176.300 -0.017 0.000 0.955 14 R CA -0.666 55.427 56.100 -0.011 0.000 0.851 14 R CB 1.728 32.025 30.300 -0.005 0.000 1.161 14 R HN 0.923 nan 8.270 nan 0.000 0.446 15 I N 3.540 124.093 120.570 -0.028 0.000 2.548 15 I HA 0.353 4.533 4.170 0.016 0.000 0.287 15 I C 0.130 176.218 176.117 -0.048 0.000 1.103 15 I CA -0.001 61.275 61.300 -0.040 0.000 1.049 15 I CB 1.861 39.828 38.000 -0.055 0.000 1.232 15 I HN 0.914 nan 8.210 nan 0.000 0.429 16 G N 4.947 113.720 108.800 -0.045 0.000 2.323 16 G HA2 -0.126 3.844 3.960 0.016 0.000 0.292 16 G HA3 -0.126 3.844 3.960 0.016 0.000 0.292 16 G C 1.048 175.930 174.900 -0.031 0.000 1.040 16 G CA 0.544 45.618 45.100 -0.043 0.000 0.942 16 G HN 2.047 nan 8.290 nan 0.000 0.506 17 G N -1.742 107.044 108.800 -0.023 0.000 2.257 17 G HA2 -0.335 3.635 3.960 0.016 0.000 0.267 17 G HA3 -0.335 3.635 3.960 0.016 0.000 0.267 17 G C 0.445 175.333 174.900 -0.019 0.000 0.984 17 G CA 1.301 46.391 45.100 -0.017 0.000 0.626 17 G HN 1.119 nan 8.290 nan 0.000 0.540 18 Q N -0.152 119.633 119.800 -0.025 0.000 2.241 18 Q HA 0.656 5.005 4.340 0.016 0.000 0.254 18 Q C 0.222 176.208 176.000 -0.023 0.000 0.917 18 Q CA -0.515 55.273 55.803 -0.025 0.000 0.919 18 Q CB 1.234 29.953 28.738 -0.032 0.000 1.237 18 Q HN 0.421 nan 8.270 nan 0.000 0.434 19 L N 2.796 124.009 121.223 -0.018 0.000 2.307 19 L HA 0.532 4.881 4.340 0.016 0.000 0.282 19 L C -0.112 176.748 176.870 -0.017 0.000 1.051 19 L CA -0.447 54.384 54.840 -0.015 0.000 0.804 19 L CB 0.751 42.804 42.059 -0.009 0.000 1.197 19 L HN 0.421 nan 8.230 nan 0.000 0.431 20 K N 1.811 122.201 120.400 -0.017 0.000 2.480 20 K HA 0.498 4.828 4.320 0.016 0.000 0.258 20 K C -1.251 175.340 176.600 -0.015 0.000 0.990 20 K CA -1.090 55.185 56.287 -0.019 0.000 0.857 20 K CB 2.426 34.910 32.500 -0.026 0.000 1.384 20 K HN 0.305 nan 8.250 nan 0.000 0.446 21 E N 1.081 121.273 120.200 -0.015 0.000 2.174 21 E HA 0.508 4.868 4.350 0.016 0.000 0.282 21 E C -1.033 175.558 176.600 -0.015 0.000 0.992 21 E CA -0.352 56.041 56.400 -0.012 0.000 0.803 21 E CB 1.778 31.472 29.700 -0.010 0.000 1.090 21 E HN 0.675 nan 8.360 nan 0.000 0.396 22 A N 2.920 125.732 122.820 -0.015 0.000 2.469 22 A HA 0.649 4.979 4.320 0.016 0.000 0.299 22 A C -1.347 176.227 177.584 -0.018 0.000 1.098 22 A CA -0.743 51.284 52.037 -0.018 0.000 0.737 22 A CB 1.203 20.192 19.000 -0.019 0.000 1.312 22 A HN 0.455 nan 8.150 nan 0.000 0.414 23 L N 1.462 122.673 121.223 -0.020 0.000 2.282 23 L HA 0.564 4.914 4.340 0.016 0.000 0.288 23 L C -0.858 175.997 176.870 -0.024 0.000 1.033 23 L CA -0.293 54.534 54.840 -0.022 0.000 0.807 23 L CB 0.845 42.890 42.059 -0.022 0.000 1.209 23 L HN 0.580 nan 8.230 nan 0.000 0.423 24 L N 5.445 126.652 121.223 -0.026 0.000 2.515 24 L HA 0.253 4.602 4.340 0.016 0.000 0.281 24 L C 0.115 176.967 176.870 -0.031 0.000 1.131 24 L CA 0.039 54.862 54.840 -0.029 0.000 0.905 24 L CB -0.338 41.701 42.059 -0.033 0.000 1.246 24 L HN 0.628 nan 8.230 nan 0.000 0.463 25 N N 2.140 120.823 118.700 -0.028 0.000 2.707 25 N HA 0.075 4.824 4.740 0.016 0.000 0.235 25 N C 1.034 176.528 175.510 -0.025 0.000 1.028 25 N CA -0.274 52.759 53.050 -0.028 0.000 0.906 25 N CB 1.237 39.708 38.487 -0.027 0.000 1.131 25 N HN 0.582 nan 8.380 nan 0.000 0.509 26 T N -1.160 113.378 114.554 -0.027 0.000 3.113 26 T HA 0.023 4.382 4.350 0.016 0.000 0.263 26 T C 1.418 176.106 174.700 -0.020 0.000 1.143 26 T CA 0.656 62.743 62.100 -0.021 0.000 1.090 26 T CB -0.008 68.848 68.868 -0.021 0.000 0.922 26 T HN 0.337 nan 8.240 nan 0.000 0.521 27 G N 0.262 109.048 108.800 -0.024 0.000 3.088 27 G HA2 0.553 4.523 3.960 0.016 0.000 0.217 27 G HA3 0.553 4.523 3.960 0.016 0.000 0.217 27 G C 0.333 175.222 174.900 -0.020 0.000 1.159 27 G CA -0.023 45.064 45.100 -0.022 0.000 0.760 27 G HN 0.772 nan 8.290 nan 0.000 0.550 28 A N 0.415 123.222 122.820 -0.020 0.000 2.271 28 A HA 0.547 4.877 4.320 0.016 0.000 0.317 28 A C 0.650 178.224 177.584 -0.017 0.000 1.245 28 A CA -0.495 51.529 52.037 -0.021 0.000 0.857 28 A CB 0.971 19.956 19.000 -0.025 0.000 1.175 28 A HN 0.032 nan 8.150 nan 0.000 0.512 29 D N 0.971 121.361 120.400 -0.016 0.000 2.117 29 D HA -0.062 4.587 4.640 0.016 0.000 0.197 29 D C 0.005 176.299 176.300 -0.010 0.000 0.987 29 D CA 1.548 55.541 54.000 -0.011 0.000 0.829 29 D CB 0.228 41.022 40.800 -0.010 0.000 0.961 29 D HN 0.628 nan 8.370 nan 0.000 0.460 30 D N -0.290 120.100 120.400 -0.016 0.000 2.340 30 D HA 0.259 4.908 4.640 0.016 0.000 0.243 30 D C -0.319 175.972 176.300 -0.015 0.000 0.988 30 D CA -0.273 53.719 54.000 -0.014 0.000 0.959 30 D CB 1.688 42.477 40.800 -0.020 0.000 1.226 30 D HN -0.237 nan 8.370 nan 0.000 0.509 31 T N 0.592 115.141 114.554 -0.008 0.000 2.767 31 T HA 0.434 4.793 4.350 0.016 0.000 0.288 31 T C -0.107 174.587 174.700 -0.010 0.000 0.963 31 T CA -0.521 61.574 62.100 -0.009 0.000 1.019 31 T CB 0.884 69.750 68.868 -0.003 0.000 0.923 31 T HN 0.054 nan 8.240 nan 0.000 0.468 32 V N 5.437 125.339 119.914 -0.019 0.000 2.483 32 V HA 0.502 4.632 4.120 0.016 0.000 0.297 32 V C -0.305 175.772 176.094 -0.028 0.000 1.027 32 V CA -0.905 61.381 62.300 -0.024 0.000 0.855 32 V CB 1.309 33.111 31.823 -0.035 0.000 0.995 32 V HN 0.734 nan 8.190 nan 0.000 0.424 33 L N 3.420 124.625 121.223 -0.031 0.000 2.322 33 L HA 0.637 4.987 4.340 0.016 0.000 0.269 33 L C 0.634 177.478 176.870 -0.043 0.000 1.012 33 L CA -0.772 54.045 54.840 -0.039 0.000 0.815 33 L CB 1.829 43.857 42.059 -0.051 0.000 1.295 33 L HN 0.798 nan 8.230 nan 0.000 0.438 34 E N 0.885 121.060 120.200 -0.042 0.000 2.392 34 E HA 0.054 4.413 4.350 0.016 0.000 0.259 34 E C -0.602 175.968 176.600 -0.050 0.000 1.108 34 E CA -0.733 55.642 56.400 -0.041 0.000 0.916 34 E CB 0.708 30.387 29.700 -0.034 0.000 0.989 34 E HN 0.350 nan 8.360 nan 0.000 0.432 35 E N 1.655 121.826 120.200 -0.049 0.000 3.056 35 E HA -0.120 4.240 4.350 0.016 0.000 0.264 35 E C -0.037 176.527 176.600 -0.060 0.000 0.899 35 E CA 1.159 57.525 56.400 -0.056 0.000 0.966 35 E CB -0.171 29.501 29.700 -0.047 0.000 0.913 35 E HN 0.549 nan 8.360 nan 0.000 0.522 36 M N 1.103 120.657 119.600 -0.076 0.000 2.694 36 M HA 0.372 4.862 4.480 0.016 0.000 0.276 36 M C -1.314 174.922 176.300 -0.107 0.000 1.167 36 M CA -0.920 54.329 55.300 -0.085 0.000 0.849 36 M CB 1.341 33.882 32.600 -0.098 0.000 1.705 36 M HN -0.021 nan 8.290 nan 0.000 0.504 37 N N 0.685 119.331 118.700 -0.091 0.000 2.508 37 N HA 0.883 5.633 4.740 0.016 0.000 0.285 37 N C -1.462 173.933 175.510 -0.191 0.000 1.144 37 N CA -0.388 52.610 53.050 -0.085 0.000 0.978 37 N CB 1.550 40.032 38.487 -0.010 0.000 1.180 37 N HN 0.536 nan 8.380 nan 0.000 0.484 38 L N 0.715 121.770 121.223 -0.279 0.000 2.479 38 L HA 0.524 4.873 4.340 0.016 0.000 0.255 38 L C -2.378 174.416 176.870 -0.126 0.000 1.026 38 L CA -1.919 52.679 54.840 -0.403 0.000 0.842 38 L CB 2.262 43.737 42.059 -0.973 0.000 1.444 38 L HN 0.381 nan 8.230 nan 0.000 0.409 39 P HA 0.319 nan 4.420 nan 0.000 0.269 39 P C -0.297 177.164 177.300 0.268 0.000 1.263 39 P CA 0.261 63.427 63.100 0.111 0.000 0.813 39 P CB 0.456 32.191 31.700 0.057 0.000 0.868 40 G N 0.675 109.676 108.800 0.335 0.000 2.327 40 G HA2 0.507 4.477 3.960 0.016 0.000 0.291 40 G HA3 0.507 4.477 3.960 0.016 0.000 0.291 40 G C -1.527 173.504 174.900 0.218 0.000 1.290 40 G CA -0.396 44.887 45.100 0.305 0.000 0.857 40 G HN 0.498 nan 8.290 nan 0.000 0.520 41 K N -0.483 119.980 120.400 0.104 0.000 2.118 41 K HA 0.864 5.193 4.320 0.016 0.000 0.254 41 K C -0.392 176.174 176.600 -0.057 0.000 0.961 41 K CA -0.091 56.151 56.287 -0.074 0.000 0.876 41 K CB 1.296 33.757 32.500 -0.065 0.000 1.077 41 K HN 1.659 nan 8.250 nan 0.000 0.440 42 W N -1.560 119.598 121.300 -0.237 0.000 3.372 42 W HA 0.685 5.355 4.660 0.016 0.000 0.315 42 W C -0.525 175.859 176.519 -0.224 0.000 1.223 42 W CA -1.090 56.023 57.345 -0.386 0.000 1.202 42 W CB 0.335 29.290 29.460 -0.842 0.000 1.367 42 W HN 0.861 nan 8.180 nan 0.000 0.531 43 K N 3.537 123.997 120.400 0.100 0.000 2.159 43 K HA 0.663 4.993 4.320 0.016 0.000 0.266 43 K C -2.772 173.944 176.600 0.194 0.000 0.975 43 K CA -1.564 54.766 56.287 0.071 0.000 0.865 43 K CB 0.945 33.457 32.500 0.019 0.000 1.087 43 K HN 0.370 nan 8.250 nan 0.000 0.446 44 P HA 0.512 nan 4.420 nan 0.000 0.284 44 P C -0.543 176.814 177.300 0.095 0.000 1.253 44 P CA -0.227 62.992 63.100 0.197 0.000 0.800 44 P CB 1.361 33.197 31.700 0.226 0.000 0.961 45 K N 2.196 122.630 120.400 0.056 0.000 2.409 45 K HA 0.816 5.146 4.320 0.016 0.000 0.252 45 K C -0.554 176.046 176.600 -0.001 0.000 1.036 45 K CA -0.747 55.556 56.287 0.027 0.000 0.871 45 K CB 1.336 33.836 32.500 0.001 0.000 1.374 45 K HN 0.476 nan 8.250 nan 0.000 0.459 46 M N 1.723 121.305 119.600 -0.031 0.000 2.395 46 M HA 0.647 5.137 4.480 0.016 0.000 0.307 46 M C -0.383 175.635 176.300 -0.470 0.000 1.091 46 M CA -1.151 54.048 55.300 -0.169 0.000 0.919 46 M CB 0.697 33.383 32.600 0.143 0.000 1.662 46 M HN 0.862 nan 8.290 nan 0.000 0.440 47 I N -0.971 119.210 120.570 -0.647 0.000 3.042 47 I HA 1.071 5.251 4.170 0.016 0.000 0.310 47 I C -0.229 175.406 176.117 -0.804 0.000 1.117 47 I CA -0.862 60.065 61.300 -0.621 0.000 1.003 47 I CB 2.614 40.448 38.000 -0.277 0.000 1.228 47 I HN 0.641 nan 8.210 nan 0.000 0.443 48 G N 0.793 109.286 108.800 -0.511 0.000 2.533 48 G HA2 0.783 4.753 3.960 0.016 0.000 0.304 48 G HA3 0.783 4.753 3.960 0.016 0.000 0.304 48 G C -0.888 173.962 174.900 -0.083 0.000 1.263 48 G CA -0.529 44.431 45.100 -0.233 0.000 0.964 48 G HN 1.095 nan 8.290 nan 0.000 0.479 49 G N -1.761 107.027 108.800 -0.020 0.000 3.183 49 G HA2 0.625 4.595 3.960 0.016 0.000 0.247 49 G HA3 0.625 4.595 3.960 0.016 0.000 0.247 49 G C 1.266 176.173 174.900 0.013 0.000 1.211 49 G CA 0.431 45.524 45.100 -0.011 0.000 0.835 49 G HN 1.378 nan 8.290 nan 0.000 0.604 50 I N 0.084 120.657 120.570 0.005 0.000 2.286 50 I HA 0.204 4.384 4.170 0.016 0.000 0.248 50 I C 2.604 178.731 176.117 0.018 0.000 1.115 50 I CA 2.715 64.021 61.300 0.010 0.000 1.392 50 I CB -1.391 36.610 38.000 0.001 0.000 1.065 50 I HN 0.713 nan 8.210 nan 0.000 0.418 51 G N -0.755 108.056 108.800 0.018 0.000 2.408 51 G HA2 0.436 4.405 3.960 0.016 0.000 0.215 51 G HA3 0.436 4.405 3.960 0.016 0.000 0.215 51 G C 1.032 175.960 174.900 0.046 0.000 1.156 51 G CA 1.162 46.277 45.100 0.025 0.000 0.793 51 G HN 1.726 nan 8.290 nan 0.000 0.535 52 G N -1.206 107.631 108.800 0.063 0.000 2.439 52 G HA2 0.213 4.182 3.960 0.016 0.000 0.186 52 G HA3 0.213 4.182 3.960 0.016 0.000 0.186 52 G C -1.346 173.660 174.900 0.177 0.000 1.260 52 G CA -0.615 44.559 45.100 0.123 0.000 1.020 52 G HN 0.141 nan 8.290 nan 0.000 0.470 53 F N 2.996 122.946 119.950 -0.001 0.000 2.461 53 F HA 0.499 5.035 4.527 0.016 0.000 0.321 53 F C 1.337 177.137 175.800 0.001 0.000 1.203 53 F CA -0.984 57.016 58.000 0.001 0.000 1.238 53 F CB -0.100 38.901 39.000 0.002 0.000 1.528 53 F HN 0.527 nan 8.300 nan 0.000 0.554 54 I N -0.717 119.820 120.570 -0.055 0.000 3.138 54 I HA 0.262 4.442 4.170 0.016 0.000 0.288 54 I C -0.442 175.637 176.117 -0.064 0.000 1.148 54 I CA -0.681 60.596 61.300 -0.037 0.000 1.315 54 I CB 0.722 38.693 38.000 -0.048 0.000 1.426 54 I HN 0.158 nan 8.210 nan 0.000 0.615 55 K N 3.460 123.850 120.400 -0.017 0.000 2.183 55 K HA 0.608 4.938 4.320 0.016 0.000 0.274 55 K C -0.708 175.864 176.600 -0.047 0.000 1.009 55 K CA -0.637 55.642 56.287 -0.014 0.000 0.888 55 K CB 1.959 34.471 32.500 0.020 0.000 1.078 55 K HN 0.592 nan 8.250 nan 0.000 0.459 56 V N -0.533 119.347 119.914 -0.058 0.000 3.141 56 V HA 0.592 4.722 4.120 0.016 0.000 0.312 56 V C -0.781 175.253 176.094 -0.100 0.000 1.157 56 V CA -1.392 60.860 62.300 -0.079 0.000 1.041 56 V CB 1.922 33.703 31.823 -0.070 0.000 1.071 56 V HN 0.653 nan 8.190 nan 0.000 0.441 57 R N 1.367 121.759 120.500 -0.179 0.000 2.338 57 R HA 0.495 4.844 4.340 0.016 0.000 0.317 57 R C -0.701 175.502 176.300 -0.163 0.000 0.968 57 R CA -0.445 55.468 56.100 -0.312 0.000 0.849 57 R CB 1.827 31.612 30.300 -0.857 0.000 1.128 57 R HN 0.881 nan 8.270 nan 0.000 0.448 58 Q N 3.661 123.405 119.800 -0.094 0.000 2.360 58 Q HA 0.186 4.536 4.340 0.016 0.000 0.254 58 Q C -1.373 174.563 176.000 -0.108 0.000 0.975 58 Q CA -0.499 55.285 55.803 -0.030 0.000 0.912 58 Q CB 0.642 29.390 28.738 0.018 0.000 1.212 58 Q HN 0.505 nan 8.270 nan 0.000 0.452 59 Y N 2.376 122.723 120.300 0.078 0.000 2.326 59 Y HA 0.274 4.833 4.550 0.016 0.000 0.337 59 Y C 0.075 176.008 175.900 0.056 0.000 1.023 59 Y CA -0.652 57.501 58.100 0.089 0.000 1.143 59 Y CB 1.114 39.608 38.460 0.057 0.000 1.183 59 Y HN 0.550 nan 8.280 nan 0.000 0.485 60 D N 1.799 122.307 120.400 0.180 0.000 2.277 60 D HA 0.162 4.812 4.640 0.016 0.000 0.250 60 D C -0.229 176.134 176.300 0.105 0.000 1.032 60 D CA -0.444 53.624 54.000 0.113 0.000 0.947 60 D CB 1.286 42.129 40.800 0.071 0.000 1.159 60 D HN 0.560 nan 8.370 nan 0.000 0.460 61 Q N -0.128 119.715 119.800 0.071 0.000 2.439 61 Q HA -0.168 4.182 4.340 0.016 0.000 0.325 61 Q C -0.870 175.164 176.000 0.057 0.000 1.372 61 Q CA 0.433 56.270 55.803 0.056 0.000 0.909 61 Q CB -0.622 28.146 28.738 0.049 0.000 1.167 61 Q HN 0.321 nan 8.270 nan 0.000 0.418 62 I N 0.844 121.447 120.570 0.054 0.000 2.377 62 I HA 0.366 4.546 4.170 0.016 0.000 0.293 62 I C -2.049 174.077 176.117 0.014 0.000 0.987 62 I CA -2.419 58.901 61.300 0.032 0.000 1.185 62 I CB 1.163 39.175 38.000 0.019 0.000 1.341 62 I HN -0.052 nan 8.210 nan 0.000 0.455 63 P HA 0.306 nan 4.420 nan 0.000 0.280 63 P C -0.916 176.381 177.300 -0.005 0.000 1.244 63 P CA -0.168 62.934 63.100 0.003 0.000 0.784 63 P CB 1.020 32.721 31.700 0.002 0.000 0.913 64 V N 2.591 122.505 119.914 0.001 0.000 2.733 64 V HA 0.315 4.445 4.120 0.016 0.000 0.306 64 V C -0.228 175.872 176.094 0.010 0.000 1.084 64 V CA -0.644 61.656 62.300 -0.001 0.000 0.905 64 V CB 2.107 33.928 31.823 -0.003 0.000 1.010 64 V HN 0.460 nan 8.190 nan 0.000 0.424 65 E N 4.057 124.263 120.200 0.011 0.000 2.134 65 E HA 0.607 4.967 4.350 0.016 0.000 0.278 65 E C -1.374 175.245 176.600 0.031 0.000 0.959 65 E CA -0.584 55.831 56.400 0.025 0.000 0.783 65 E CB 1.256 30.966 29.700 0.017 0.000 1.095 65 E HN 0.650 nan 8.360 nan 0.000 0.399 66 I N 4.495 125.097 120.570 0.053 0.000 2.354 66 I HA 0.163 4.343 4.170 0.016 0.000 0.286 66 I C 0.004 176.158 176.117 0.062 0.000 1.007 66 I CA -0.611 60.712 61.300 0.040 0.000 1.167 66 I CB 1.195 39.207 38.000 0.020 0.000 1.320 66 I HN 0.729 nan 8.210 nan 0.000 0.458 67 C N 5.553 124.880 119.300 0.045 0.000 4.268 67 C HA -0.172 4.298 4.460 0.016 0.000 0.299 67 C C 1.708 176.793 174.990 0.157 0.000 1.429 67 C CA 0.746 59.800 59.018 0.061 0.000 2.018 67 C CB -2.510 25.234 27.740 0.005 0.000 1.277 67 C HN 1.310 nan 8.230 nan 0.000 0.767 68 G N -1.176 107.697 108.800 0.122 0.000 2.184 68 G HA2 -0.274 3.696 3.960 0.016 0.000 0.264 68 G HA3 -0.274 3.696 3.960 0.016 0.000 0.264 68 G C -0.222 174.729 174.900 0.085 0.000 0.975 68 G CA 0.829 45.990 45.100 0.101 0.000 0.642 68 G HN 0.859 nan 8.290 nan 0.000 0.536 69 H N 1.063 120.132 119.070 -0.001 0.000 2.580 69 H HA 0.621 5.187 4.556 0.017 0.000 0.322 69 H C 0.744 176.072 175.328 -0.001 0.000 1.082 69 H CA 0.707 56.755 56.048 -0.000 0.000 1.383 69 H CB 1.024 30.787 29.762 0.000 0.000 1.450 69 H HN 0.631 nan 8.280 nan 0.000 0.505 70 K N 1.820 122.240 120.400 0.035 0.000 2.258 70 K HA 0.743 5.073 4.320 0.016 0.000 0.284 70 K C -0.204 176.417 176.600 0.036 0.000 1.051 70 K CA -0.180 56.122 56.287 0.025 0.000 0.923 70 K CB 0.570 33.068 32.500 -0.005 0.000 1.046 70 K HN 0.805 nan 8.250 nan 0.000 0.474 71 A N 1.617 124.456 122.820 0.032 0.000 2.423 71 A HA 0.930 5.259 4.320 0.016 0.000 0.304 71 A C -0.859 176.736 177.584 0.019 0.000 1.104 71 A CA -0.752 51.301 52.037 0.027 0.000 0.757 71 A CB 1.023 20.041 19.000 0.029 0.000 1.313 71 A HN 0.778 nan 8.150 nan 0.000 0.423 72 I N 0.979 121.561 120.570 0.019 0.000 2.560 72 I HA 0.603 4.783 4.170 0.016 0.000 0.283 72 I C 0.212 176.343 176.117 0.023 0.000 1.115 72 I CA -0.176 61.136 61.300 0.020 0.000 1.066 72 I CB 1.808 39.819 38.000 0.018 0.000 1.221 72 I HN 0.982 nan 8.210 nan 0.000 0.450 73 G N 3.084 111.901 108.800 0.028 0.000 2.490 73 G HA2 0.378 4.347 3.960 0.016 0.000 0.308 73 G HA3 0.378 4.347 3.960 0.016 0.000 0.308 73 G C -1.111 173.815 174.900 0.044 0.000 1.286 73 G CA -0.482 44.637 45.100 0.032 0.000 0.825 73 G HN 0.270 nan 8.290 nan 0.000 0.479 74 T N 0.200 114.781 114.554 0.045 0.000 2.916 74 T HA 0.457 4.816 4.350 0.016 0.000 0.303 74 T C -0.240 174.496 174.700 0.059 0.000 1.025 74 T CA 0.318 62.454 62.100 0.060 0.000 1.142 74 T CB 1.003 69.898 68.868 0.046 0.000 0.947 74 T HN 0.668 nan 8.240 nan 0.000 0.544 75 V N 5.031 125.002 119.914 0.095 0.000 2.612 75 V HA 0.383 4.512 4.120 0.016 0.000 0.301 75 V C -0.325 175.853 176.094 0.139 0.000 1.059 75 V CA -0.887 61.461 62.300 0.080 0.000 0.886 75 V CB 1.605 33.451 31.823 0.038 0.000 1.007 75 V HN 0.701 nan 8.190 nan 0.000 0.426 76 L N 4.730 125.999 121.223 0.077 0.000 2.325 76 L HA 0.777 5.127 4.340 0.016 0.000 0.279 76 L C -0.577 176.320 176.870 0.046 0.000 1.054 76 L CA -0.907 53.973 54.840 0.066 0.000 0.804 76 L CB 1.806 43.869 42.059 0.007 0.000 1.200 76 L HN 0.319 nan 8.230 nan 0.000 0.436 77 V N 1.404 121.345 119.914 0.044 0.000 2.531 77 V HA 0.924 5.054 4.120 0.016 0.000 0.301 77 V C 0.269 176.331 176.094 -0.052 0.000 1.034 77 V CA -0.127 62.170 62.300 -0.004 0.000 0.865 77 V CB 1.507 33.343 31.823 0.022 0.000 0.995 77 V HN 1.024 nan 8.190 nan 0.000 0.424 78 G N 5.026 113.794 108.800 -0.055 0.000 2.427 78 G HA2 0.464 4.433 3.960 0.016 0.000 0.306 78 G HA3 0.464 4.433 3.960 0.016 0.000 0.306 78 G C -3.099 171.772 174.900 -0.049 0.000 1.280 78 G CA -0.521 44.542 45.100 -0.061 0.000 0.837 78 G HN 0.392 nan 8.290 nan 0.000 0.482 79 P HA 0.196 nan 4.420 nan 0.000 0.231 79 P C -0.087 177.194 177.300 -0.031 0.000 1.756 79 P CA 0.414 63.495 63.100 -0.032 0.000 0.990 79 P CB -0.023 31.662 31.700 -0.026 0.000 1.973 80 T N 1.684 116.218 114.554 -0.033 0.000 2.837 80 T HA 0.370 4.729 4.350 0.016 0.000 0.285 80 T C -1.404 173.280 174.700 -0.025 0.000 0.984 80 T CA -2.074 60.007 62.100 -0.031 0.000 1.049 80 T CB 0.876 69.724 68.868 -0.035 0.000 0.947 80 T HN -0.036 nan 8.240 nan 0.000 0.472 81 P HA 0.055 nan 4.420 nan 0.000 0.219 81 P C -0.114 177.175 177.300 -0.018 0.000 1.146 81 P CA 0.483 63.572 63.100 -0.018 0.000 0.808 81 P CB 0.261 31.951 31.700 -0.016 0.000 0.779 82 V N -1.326 118.575 119.914 -0.021 0.000 3.120 82 V HA 0.287 4.416 4.120 0.016 0.000 0.303 82 V C -1.418 174.662 176.094 -0.024 0.000 1.238 82 V CA -1.156 61.131 62.300 -0.021 0.000 1.008 82 V CB 2.223 34.034 31.823 -0.019 0.000 1.064 82 V HN -0.234 nan 8.190 nan 0.000 0.434 83 N N 4.027 122.712 118.700 -0.024 0.000 2.483 83 N HA 0.363 5.112 4.740 0.016 0.000 0.264 83 N C -0.717 174.778 175.510 -0.024 0.000 1.197 83 N CA 0.480 53.515 53.050 -0.026 0.000 0.927 83 N CB 0.751 39.222 38.487 -0.026 0.000 1.065 83 N HN 0.546 nan 8.380 nan 0.000 0.461 84 I N 3.306 123.861 120.570 -0.025 0.000 2.418 84 I HA 0.262 4.442 4.170 0.016 0.000 0.287 84 I C -0.244 175.861 176.117 -0.021 0.000 1.008 84 I CA -0.748 60.538 61.300 -0.024 0.000 1.104 84 I CB 1.629 39.613 38.000 -0.026 0.000 1.264 84 I HN 0.165 nan 8.210 nan 0.000 0.438 85 I N 5.722 126.280 120.570 -0.020 0.000 2.301 85 I HA 0.324 4.503 4.170 0.016 0.000 0.292 85 I C 0.913 177.020 176.117 -0.016 0.000 1.046 85 I CA 0.070 61.360 61.300 -0.016 0.000 1.282 85 I CB 0.503 38.494 38.000 -0.016 0.000 1.409 85 I HN 0.586 nan 8.210 nan 0.000 0.484 86 G N 5.734 114.526 108.800 -0.013 0.000 2.535 86 G HA2 0.351 4.320 3.960 0.016 0.000 0.303 86 G HA3 0.351 4.320 3.960 0.016 0.000 0.303 86 G C 0.919 175.813 174.900 -0.008 0.000 1.237 86 G CA -0.532 44.560 45.100 -0.013 0.000 0.986 86 G HN 0.583 nan 8.290 nan 0.000 0.494 87 R N -0.428 120.067 120.500 -0.007 0.000 2.127 87 R HA -0.173 4.177 4.340 0.016 0.000 0.238 87 R C 2.421 178.722 176.300 0.001 0.000 1.134 87 R CA 1.775 57.873 56.100 -0.003 0.000 0.975 87 R CB -0.396 29.903 30.300 -0.002 0.000 0.865 87 R HN 0.820 nan 8.270 nan 0.000 0.447 88 N N 0.620 119.322 118.700 0.002 0.000 2.094 88 N HA -0.198 4.551 4.740 0.016 0.000 0.191 88 N C 1.605 177.121 175.510 0.009 0.000 1.023 88 N CA 1.308 54.362 53.050 0.007 0.000 0.857 88 N CB -0.301 38.192 38.487 0.009 0.000 1.013 88 N HN 0.186 nan 8.380 nan 0.000 0.426 89 L N -0.315 120.912 121.223 0.007 0.000 2.249 89 L HA 0.133 4.482 4.340 0.016 0.000 0.207 89 L C 2.233 179.109 176.870 0.009 0.000 1.090 89 L CA 0.243 55.089 54.840 0.010 0.000 0.802 89 L CB -0.296 41.767 42.059 0.008 0.000 0.947 89 L HN 0.223 nan 8.230 nan 0.000 0.453 90 L N 0.062 121.286 121.223 0.002 0.000 2.083 90 L HA -0.183 4.167 4.340 0.016 0.000 0.209 90 L C 2.841 179.713 176.870 0.003 0.000 1.083 90 L CA 1.902 56.740 54.840 -0.003 0.000 0.752 90 L CB -0.954 41.099 42.059 -0.010 0.000 0.899 90 L HN 0.433 nan 8.230 nan 0.000 0.433 91 T N -3.453 111.105 114.554 0.007 0.000 2.821 91 T HA -0.223 4.137 4.350 0.016 0.000 0.267 91 T C 1.780 176.491 174.700 0.018 0.000 1.046 91 T CA 0.939 63.045 62.100 0.011 0.000 1.139 91 T CB -0.327 68.547 68.868 0.010 0.000 0.871 91 T HN 0.354 nan 8.240 nan 0.000 0.454 92 Q N 0.986 120.799 119.800 0.021 0.000 2.170 92 Q HA 0.019 4.368 4.340 0.016 0.000 0.203 92 Q C 2.257 178.284 176.000 0.046 0.000 0.976 92 Q CA 1.454 57.274 55.803 0.029 0.000 0.858 92 Q CB -0.464 28.290 28.738 0.027 0.000 0.907 92 Q HN 0.862 nan 8.270 nan 0.000 0.433 93 I N -4.162 116.440 120.570 0.053 0.000 3.861 93 I HA 0.375 4.554 4.170 0.016 0.000 0.329 93 I C 0.710 176.873 176.117 0.076 0.000 1.321 93 I CA 0.299 61.658 61.300 0.098 0.000 1.126 93 I CB -0.044 38.007 38.000 0.085 0.000 1.018 93 I HN 0.097 nan 8.210 nan 0.000 0.407 94 G N 1.874 110.700 108.800 0.044 0.000 2.273 94 G HA2 -0.326 3.644 3.960 0.016 0.000 0.280 94 G HA3 -0.326 3.644 3.960 0.016 0.000 0.280 94 G C 0.204 175.107 174.900 0.005 0.000 1.047 94 G CA 0.223 45.341 45.100 0.030 0.000 0.869 94 G HN 0.646 nan 8.290 nan 0.000 0.502 95 C N 1.760 121.054 119.300 -0.010 0.000 2.585 95 C HA 0.805 5.275 4.460 0.016 0.000 0.406 95 C C 1.226 176.209 174.990 -0.011 0.000 1.312 95 C CA 0.663 59.666 59.018 -0.025 0.000 1.924 95 C CB -0.412 27.306 27.740 -0.036 0.000 2.578 95 C HN 1.107 nan 8.230 nan 0.000 0.580 96 T N 4.527 119.076 114.554 -0.009 0.000 2.907 96 T HA 0.668 5.028 4.350 0.016 0.000 0.290 96 T C -1.026 173.681 174.700 0.012 0.000 1.066 96 T CA -0.888 61.214 62.100 0.003 0.000 1.012 96 T CB 1.292 70.162 68.868 0.003 0.000 1.184 96 T HN 0.455 nan 8.240 nan 0.000 0.522 97 L N 2.294 123.537 121.223 0.033 0.000 2.307 97 L HA 0.603 4.952 4.340 0.016 0.000 0.284 97 L C -0.525 176.407 176.870 0.104 0.000 1.023 97 L CA -0.526 54.355 54.840 0.068 0.000 0.810 97 L CB 1.104 43.213 42.059 0.083 0.000 1.231 97 L HN 0.749 nan 8.230 nan 0.000 0.423 98 N N 4.468 123.245 118.700 0.128 0.000 2.229 98 N HA 0.703 5.453 4.740 0.016 0.000 0.298 98 N C -1.223 174.435 175.510 0.248 0.000 1.114 98 N CA -0.207 52.903 53.050 0.099 0.000 0.776 98 N CB 2.871 41.373 38.487 0.025 0.000 1.501 98 N HN 0.438 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.937 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.537 4.527 0.017 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574