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 1tsq_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 Q N 0.712 120.521 119.800 0.015 0.000 2.307 2 Q HA 0.683 4.924 4.340 -0.164 0.000 0.262 2 Q C -1.106 174.906 176.000 0.020 0.000 0.961 2 Q CA -0.650 55.162 55.803 0.015 0.000 0.882 2 Q CB 0.972 29.724 28.738 0.024 0.000 1.264 2 Q HN 0.381 nan 8.270 nan 0.000 0.446 3 I N 3.981 124.558 120.570 0.011 0.000 2.389 3 I HA 0.284 4.356 4.170 -0.164 0.000 0.288 3 I C 0.371 176.490 176.117 0.005 0.000 0.999 3 I CA -0.819 60.489 61.300 0.013 0.000 1.129 3 I CB 1.848 39.847 38.000 -0.001 0.000 1.288 3 I HN 0.712 nan 8.210 nan 0.000 0.444 4 T N 3.483 118.054 114.554 0.029 0.000 2.788 4 T HA 0.489 4.741 4.350 -0.164 0.000 0.280 4 T C 0.408 175.056 174.700 -0.086 0.000 0.984 4 T CA -0.582 61.510 62.100 -0.013 0.000 0.972 4 T CB 1.274 70.218 68.868 0.127 0.000 1.039 4 T HN 0.483 nan 8.240 nan 0.000 0.530 5 L N -0.242 120.811 121.223 -0.284 0.000 3.110 5 L HA 0.340 4.581 4.340 -0.164 0.000 0.266 5 L C 0.780 177.468 176.870 -0.303 0.000 1.257 5 L CA -0.567 54.111 54.840 -0.269 0.000 1.038 5 L CB -0.263 41.626 42.059 -0.282 0.000 1.395 5 L HN 0.758 nan 8.230 nan 0.000 0.566 6 W N 1.284 122.577 121.300 -0.012 0.000 2.519 6 W HA 0.012 4.574 4.660 -0.162 0.000 0.266 6 W C 1.422 177.934 176.519 -0.012 0.000 1.253 6 W CA 0.440 57.778 57.345 -0.012 0.000 1.274 6 W CB 0.045 29.499 29.460 -0.009 0.000 1.114 6 W HN 0.087 nan 8.180 nan 0.000 0.596 7 K N 0.677 121.167 120.400 0.151 0.000 2.433 7 K HA 0.593 4.815 4.320 -0.164 0.000 0.252 7 K C -0.362 176.257 176.600 0.031 0.000 1.015 7 K CA -1.158 55.182 56.287 0.088 0.000 0.860 7 K CB 0.507 33.062 32.500 0.091 0.000 1.359 7 K HN -0.062 nan 8.250 nan 0.000 0.452 8 R N 1.986 122.497 120.500 0.018 0.000 2.522 8 R HA 0.116 4.358 4.340 -0.164 0.000 0.284 8 R C -1.847 174.453 176.300 -0.000 0.000 1.032 8 R CA -1.107 54.992 56.100 -0.001 0.000 1.049 8 R CB 0.478 30.776 30.300 -0.002 0.000 0.956 8 R HN 0.493 nan 8.270 nan 0.000 0.422 9 P HA 0.046 nan 4.420 nan 0.000 0.237 9 P C -0.808 176.488 177.300 -0.008 0.000 1.788 9 P CA 0.231 63.325 63.100 -0.010 0.000 1.061 9 P CB 0.080 31.766 31.700 -0.024 0.000 1.967 10 L N 2.646 123.869 121.223 -0.001 0.000 2.312 10 L HA 0.538 4.779 4.340 -0.164 0.000 0.281 10 L C 0.882 177.753 176.870 0.002 0.000 1.070 10 L CA -0.839 54.001 54.840 -0.001 0.000 0.805 10 L CB 1.606 43.666 42.059 0.001 0.000 1.174 10 L HN 0.094 nan 8.230 nan 0.000 0.434 11 V N -0.883 119.032 119.914 0.001 0.000 3.160 11 V HA 0.629 4.651 4.120 -0.164 0.000 0.310 11 V C -0.185 175.913 176.094 0.005 0.000 1.181 11 V CA -0.638 61.666 62.300 0.006 0.000 1.047 11 V CB 1.959 33.786 31.823 0.007 0.000 1.068 11 V HN 0.644 nan 8.190 nan 0.000 0.441 12 T N 3.652 118.211 114.554 0.009 0.000 2.882 12 T HA 0.745 4.997 4.350 -0.164 0.000 0.287 12 T C -0.040 174.665 174.700 0.009 0.000 0.992 12 T CA 0.083 62.187 62.100 0.006 0.000 1.076 12 T CB 0.816 69.688 68.868 0.007 0.000 0.961 12 T HN 1.023 nan 8.240 nan 0.000 0.490 13 I N -0.654 119.918 120.570 0.003 0.000 3.042 13 I HA 0.744 4.816 4.170 -0.164 0.000 0.310 13 I C -0.885 175.230 176.117 -0.003 0.000 1.117 13 I CA -1.520 59.782 61.300 0.004 0.000 1.003 13 I CB 2.313 40.312 38.000 -0.001 0.000 1.228 13 I HN 0.328 nan 8.210 nan 0.000 0.443 14 R N 3.652 124.151 120.500 -0.002 0.000 2.437 14 R HA 0.763 5.004 4.340 -0.164 0.000 0.310 14 R C -1.320 174.973 176.300 -0.013 0.000 0.955 14 R CA -0.716 55.379 56.100 -0.008 0.000 0.851 14 R CB 2.421 32.718 30.300 -0.004 0.000 1.161 14 R HN 0.743 nan 8.270 nan 0.000 0.446 15 I N 0.167 120.723 120.570 -0.023 0.000 2.644 15 I HA 0.310 4.382 4.170 -0.164 0.000 0.291 15 I C 0.509 176.600 176.117 -0.044 0.000 1.180 15 I CA 0.068 61.347 61.300 -0.035 0.000 1.040 15 I CB 2.028 40.000 38.000 -0.046 0.000 1.255 15 I HN 0.833 nan 8.210 nan 0.000 0.422 16 G N 4.513 113.286 108.800 -0.044 0.000 2.233 16 G HA2 -0.163 3.699 3.960 -0.164 0.000 0.270 16 G HA3 -0.163 3.699 3.960 -0.164 0.000 0.270 16 G C 1.090 175.971 174.900 -0.031 0.000 1.011 16 G CA 0.678 45.751 45.100 -0.045 0.000 0.762 16 G HN 2.126 nan 8.290 nan 0.000 0.511 17 G N -1.722 107.064 108.800 -0.023 0.000 2.179 17 G HA2 -0.260 3.602 3.960 -0.164 0.000 0.260 17 G HA3 -0.260 3.602 3.960 -0.164 0.000 0.260 17 G C 0.289 175.179 174.900 -0.018 0.000 0.977 17 G CA 1.451 46.541 45.100 -0.017 0.000 0.641 17 G HN 1.436 nan 8.290 nan 0.000 0.533 18 Q N -0.210 119.575 119.800 -0.024 0.000 2.257 18 Q HA 0.749 4.991 4.340 -0.164 0.000 0.262 18 Q C -0.023 175.964 176.000 -0.021 0.000 0.997 18 Q CA -0.946 54.844 55.803 -0.023 0.000 0.873 18 Q CB 0.926 29.646 28.738 -0.030 0.000 1.312 18 Q HN 0.337 nan 8.270 nan 0.000 0.450 19 L N 2.614 123.827 121.223 -0.017 0.000 2.325 19 L HA 0.581 4.823 4.340 -0.164 0.000 0.279 19 L C -0.365 176.496 176.870 -0.016 0.000 1.054 19 L CA -0.434 54.398 54.840 -0.013 0.000 0.804 19 L CB 1.420 43.474 42.059 -0.009 0.000 1.200 19 L HN 0.618 nan 8.230 nan 0.000 0.436 20 K N 1.393 121.784 120.400 -0.014 0.000 2.533 20 K HA 0.359 4.580 4.320 -0.164 0.000 0.272 20 K C -1.423 175.170 176.600 -0.011 0.000 0.985 20 K CA -0.822 55.455 56.287 -0.016 0.000 0.876 20 K CB 2.888 35.374 32.500 -0.023 0.000 1.452 20 K HN 0.488 nan 8.250 nan 0.000 0.439 21 E N 0.989 121.183 120.200 -0.011 0.000 2.175 21 E HA 0.628 4.879 4.350 -0.164 0.000 0.278 21 E C -1.617 174.977 176.600 -0.010 0.000 0.969 21 E CA -0.605 55.791 56.400 -0.008 0.000 0.796 21 E CB 1.466 31.162 29.700 -0.006 0.000 1.104 21 E HN 0.602 nan 8.360 nan 0.000 0.395 22 A N 3.826 126.641 122.820 -0.009 0.000 2.515 22 A HA 0.578 4.799 4.320 -0.164 0.000 0.296 22 A C -1.743 175.834 177.584 -0.011 0.000 1.094 22 A CA -0.795 51.236 52.037 -0.011 0.000 0.718 22 A CB 1.351 20.344 19.000 -0.012 0.000 1.307 22 A HN 0.579 nan 8.150 nan 0.000 0.408 23 L N 1.287 122.501 121.223 -0.014 0.000 2.282 23 L HA 0.543 4.785 4.340 -0.164 0.000 0.288 23 L C -0.787 176.072 176.870 -0.018 0.000 1.033 23 L CA -0.293 54.538 54.840 -0.016 0.000 0.807 23 L CB 0.838 42.886 42.059 -0.018 0.000 1.209 23 L HN 0.585 nan 8.230 nan 0.000 0.423 24 L N 5.478 126.689 121.223 -0.020 0.000 2.485 24 L HA 0.242 4.483 4.340 -0.164 0.000 0.279 24 L C 0.016 176.870 176.870 -0.026 0.000 1.124 24 L CA 0.036 54.862 54.840 -0.023 0.000 0.888 24 L CB -0.286 41.757 42.059 -0.027 0.000 1.217 24 L HN 0.632 nan 8.230 nan 0.000 0.464 25 N N 2.002 120.688 118.700 -0.025 0.000 2.564 25 N HA 0.100 4.741 4.740 -0.164 0.000 0.248 25 N C 0.938 176.433 175.510 -0.025 0.000 0.986 25 N CA -0.318 52.715 53.050 -0.027 0.000 0.921 25 N CB 1.443 39.914 38.487 -0.027 0.000 1.136 25 N HN 0.569 nan 8.380 nan 0.000 0.509 26 T N -0.892 113.646 114.554 -0.027 0.000 3.113 26 T HA 0.043 4.295 4.350 -0.164 0.000 0.263 26 T C 1.428 176.114 174.700 -0.022 0.000 1.143 26 T CA 0.646 62.733 62.100 -0.022 0.000 1.090 26 T CB -0.035 68.822 68.868 -0.019 0.000 0.922 26 T HN 0.357 nan 8.240 nan 0.000 0.521 27 G N 0.390 109.173 108.800 -0.029 0.000 3.141 27 G HA2 0.553 4.415 3.960 -0.164 0.000 0.218 27 G HA3 0.553 4.415 3.960 -0.164 0.000 0.218 27 G C 0.291 175.172 174.900 -0.032 0.000 1.170 27 G CA -0.023 45.058 45.100 -0.031 0.000 0.769 27 G HN 0.792 nan 8.290 nan 0.000 0.546 28 A N 0.154 122.958 122.820 -0.027 0.000 2.318 28 A HA 0.565 4.787 4.320 -0.164 0.000 0.317 28 A C 0.488 178.063 177.584 -0.016 0.000 1.159 28 A CA -0.522 51.499 52.037 -0.026 0.000 0.799 28 A CB 1.154 20.139 19.000 -0.025 0.000 1.194 28 A HN 0.015 nan 8.150 nan 0.000 0.479 29 D N 0.845 121.238 120.400 -0.013 0.000 2.183 29 D HA -0.030 4.512 4.640 -0.164 0.000 0.203 29 D C 0.053 176.356 176.300 0.004 0.000 0.969 29 D CA 1.499 55.498 54.000 -0.002 0.000 0.842 29 D CB 0.338 41.140 40.800 0.004 0.000 0.957 29 D HN 0.644 nan 8.370 nan 0.000 0.484 30 D N -0.621 119.781 120.400 0.004 0.000 2.497 30 D HA 0.274 4.816 4.640 -0.164 0.000 0.243 30 D C -0.355 175.949 176.300 0.006 0.000 1.039 30 D CA -0.358 53.649 54.000 0.011 0.000 1.052 30 D CB 1.581 42.394 40.800 0.022 0.000 1.344 30 D HN -0.266 nan 8.370 nan 0.000 0.553 31 T N 0.537 115.099 114.554 0.013 0.000 2.767 31 T HA 0.495 4.746 4.350 -0.164 0.000 0.284 31 T C -0.260 174.446 174.700 0.011 0.000 0.973 31 T CA -0.509 61.596 62.100 0.008 0.000 0.996 31 T CB 1.073 69.948 68.868 0.011 0.000 0.927 31 T HN 0.066 nan 8.240 nan 0.000 0.456 32 V N 5.012 124.926 119.914 0.000 0.000 2.577 32 V HA 0.538 4.560 4.120 -0.164 0.000 0.303 32 V C -0.491 175.596 176.094 -0.013 0.000 1.042 32 V CA -0.911 61.388 62.300 -0.001 0.000 0.872 32 V CB 1.636 33.456 31.823 -0.004 0.000 0.998 32 V HN 0.727 nan 8.190 nan 0.000 0.423 33 L N 2.558 123.770 121.223 -0.019 0.000 2.319 33 L HA 0.620 4.861 4.340 -0.164 0.000 0.267 33 L C 0.401 177.249 176.870 -0.037 0.000 1.011 33 L CA -0.841 53.980 54.840 -0.032 0.000 0.818 33 L CB 2.063 44.094 42.059 -0.047 0.000 1.316 33 L HN 0.613 nan 8.230 nan 0.000 0.432 34 E N 0.421 120.599 120.200 -0.038 0.000 2.425 34 E HA -0.013 4.238 4.350 -0.164 0.000 0.258 34 E C -0.469 176.100 176.600 -0.051 0.000 1.151 34 E CA -0.324 56.053 56.400 -0.038 0.000 0.958 34 E CB 0.419 30.099 29.700 -0.032 0.000 0.968 34 E HN 0.340 nan 8.360 nan 0.000 0.451 35 E N 1.736 121.906 120.200 -0.051 0.000 2.608 35 E HA -0.038 4.214 4.350 -0.164 0.000 0.259 35 E C -0.535 176.023 176.600 -0.070 0.000 0.951 35 E CA 0.910 57.271 56.400 -0.065 0.000 0.945 35 E CB 0.093 29.761 29.700 -0.053 0.000 0.916 35 E HN 0.455 nan 8.360 nan 0.000 0.477 36 M N 1.409 120.953 119.600 -0.094 0.000 3.069 36 M HA 0.382 4.764 4.480 -0.164 0.000 0.274 36 M C -1.467 174.755 176.300 -0.130 0.000 1.146 36 M CA -0.820 54.420 55.300 -0.099 0.000 0.807 36 M CB 1.314 33.851 32.600 -0.106 0.000 1.621 36 M HN 0.220 nan 8.290 nan 0.000 0.521 37 N N 0.592 119.223 118.700 -0.115 0.000 2.456 37 N HA 0.792 5.434 4.740 -0.164 0.000 0.288 37 N C -1.638 173.753 175.510 -0.197 0.000 1.059 37 N CA -0.685 52.297 53.050 -0.114 0.000 0.946 37 N CB 1.798 40.258 38.487 -0.045 0.000 1.150 37 N HN 0.400 nan 8.380 nan 0.000 0.479 38 L N 2.320 123.368 121.223 -0.291 0.000 2.422 38 L HA 0.527 4.769 4.340 -0.164 0.000 0.264 38 L C -2.399 174.401 176.870 -0.116 0.000 0.984 38 L CA -1.902 52.703 54.840 -0.391 0.000 0.819 38 L CB 2.251 43.722 42.059 -0.980 0.000 1.330 38 L HN 0.300 nan 8.230 nan 0.000 0.410 39 P HA 0.425 nan 4.420 nan 0.000 0.272 39 P C 0.012 177.439 177.300 0.211 0.000 1.223 39 P CA 0.281 63.437 63.100 0.094 0.000 0.784 39 P CB 0.850 32.580 31.700 0.050 0.000 0.923 40 G N -0.956 107.974 108.800 0.216 0.000 2.655 40 G HA2 0.286 4.148 3.960 -0.164 0.000 0.680 40 G HA3 0.286 4.148 3.960 -0.164 0.000 0.680 40 G C -0.562 174.497 174.900 0.265 0.000 1.302 40 G CA -0.386 44.846 45.100 0.220 0.000 0.872 40 G HN 0.638 nan 8.290 nan 0.000 0.540 41 K N -0.151 120.333 120.400 0.139 0.000 2.154 41 K HA 0.740 4.962 4.320 -0.164 0.000 0.264 41 K C 0.393 176.978 176.600 -0.026 0.000 1.008 41 K CA 0.535 56.831 56.287 0.015 0.000 0.937 41 K CB 0.769 33.231 32.500 -0.064 0.000 1.002 41 K HN 1.833 nan 8.250 nan 0.000 0.469 42 W N -1.798 119.319 121.300 -0.304 0.000 2.975 42 W HA 0.771 5.324 4.660 -0.179 0.000 0.342 42 W C -0.477 175.878 176.519 -0.274 0.000 1.168 42 W CA -0.827 56.207 57.345 -0.518 0.000 1.141 42 W CB 0.570 29.370 29.460 -1.101 0.000 1.445 42 W HN 0.828 nan 8.180 nan 0.000 0.560 43 K N 1.634 122.070 120.400 0.059 0.000 2.378 43 K HA 0.654 4.876 4.320 -0.164 0.000 0.252 43 K C -3.081 173.645 176.600 0.210 0.000 0.931 43 K CA -1.727 54.560 56.287 -0.000 0.000 0.794 43 K CB 1.091 33.576 32.500 -0.025 0.000 1.181 43 K HN 0.278 nan 8.250 nan 0.000 0.425 44 P HA 0.350 nan 4.420 nan 0.000 0.267 44 P C -0.312 177.070 177.300 0.137 0.000 1.205 44 P CA 0.115 63.367 63.100 0.252 0.000 0.765 44 P CB 0.995 32.794 31.700 0.164 0.000 0.828 45 K N 1.955 122.433 120.400 0.130 0.000 2.430 45 K HA 0.867 5.089 4.320 -0.164 0.000 0.268 45 K C -1.013 175.645 176.600 0.097 0.000 1.043 45 K CA -0.638 55.705 56.287 0.094 0.000 0.899 45 K CB 1.401 33.956 32.500 0.091 0.000 1.472 45 K HN 0.471 nan 8.250 nan 0.000 0.451 46 M N 0.999 120.664 119.600 0.109 0.000 2.484 46 M HA 0.724 5.106 4.480 -0.164 0.000 0.289 46 M C -1.065 175.386 176.300 0.251 0.000 1.206 46 M CA -1.000 54.399 55.300 0.166 0.000 0.892 46 M CB 2.063 34.738 32.600 0.125 0.000 1.712 46 M HN 0.792 nan 8.290 nan 0.000 0.462 47 I N -1.162 119.587 120.570 0.297 0.000 2.802 47 I HA 0.991 5.063 4.170 -0.164 0.000 0.298 47 I C -0.638 175.429 176.117 -0.083 0.000 1.176 47 I CA -0.808 60.603 61.300 0.186 0.000 1.025 47 I CB 2.280 40.312 38.000 0.055 0.000 1.243 47 I HN 0.682 nan 8.210 nan 0.000 0.424 48 G N 1.678 110.092 108.800 -0.643 0.000 2.473 48 G HA2 0.829 4.690 3.960 -0.164 0.000 0.321 48 G HA3 0.829 4.690 3.960 -0.164 0.000 0.321 48 G C -0.720 173.836 174.900 -0.573 0.000 1.200 48 G CA -0.499 43.861 45.100 -1.233 0.000 0.963 48 G HN 1.102 nan 8.290 nan 0.000 0.483 49 G N -1.075 107.465 108.800 -0.433 0.000 3.085 49 G HA2 0.405 4.267 3.960 -0.164 0.000 0.264 49 G HA3 0.405 4.267 3.960 -0.164 0.000 0.264 49 G C 0.809 175.601 174.900 -0.179 0.000 1.206 49 G CA -0.522 44.437 45.100 -0.234 0.000 0.809 49 G HN 0.500 nan 8.290 nan 0.000 0.592 50 I N 0.821 121.324 120.570 -0.111 0.000 2.226 50 I HA -0.076 3.996 4.170 -0.164 0.000 0.245 50 I C 2.603 178.684 176.117 -0.062 0.000 1.100 50 I CA 1.709 62.964 61.300 -0.075 0.000 1.374 50 I CB -0.033 37.934 38.000 -0.054 0.000 1.057 50 I HN 0.515 nan 8.210 nan 0.000 0.413 51 G N -0.224 108.540 108.800 -0.061 0.000 2.985 51 G HA2 0.388 4.250 3.960 -0.164 0.000 0.209 51 G HA3 0.388 4.250 3.960 -0.164 0.000 0.209 51 G C 0.660 175.547 174.900 -0.022 0.000 1.165 51 G CA 0.606 45.685 45.100 -0.034 0.000 0.776 51 G HN 0.622 nan 8.290 nan 0.000 0.541 52 G N -0.974 107.786 108.800 -0.066 0.000 2.306 52 G HA2 0.102 3.964 3.960 -0.164 0.000 0.262 52 G HA3 0.102 3.964 3.960 -0.164 0.000 0.262 52 G C -0.888 173.938 174.900 -0.123 0.000 1.263 52 G CA -0.988 44.105 45.100 -0.012 0.000 1.088 52 G HN 0.163 nan 8.290 nan 0.000 0.489 53 F N 0.839 120.791 119.950 0.003 0.000 2.440 53 F HA 0.829 5.365 4.527 0.014 0.000 0.328 53 F C 1.136 176.939 175.800 0.005 0.000 1.070 53 F CA -0.174 57.829 58.000 0.005 0.000 1.011 53 F CB 1.631 40.635 39.000 0.007 0.000 1.226 53 F HN 0.650 nan 8.300 nan 0.000 0.491 54 I N -1.530 119.154 120.570 0.191 0.000 3.042 54 I HA 0.610 4.682 4.170 -0.164 0.000 0.310 54 I C -1.475 174.715 176.117 0.120 0.000 1.117 54 I CA -1.267 60.100 61.300 0.112 0.000 1.003 54 I CB 2.434 40.463 38.000 0.049 0.000 1.228 54 I HN 0.373 nan 8.210 nan 0.000 0.443 55 K N 2.776 123.225 120.400 0.081 0.000 2.156 55 K HA 0.697 4.919 4.320 -0.164 0.000 0.271 55 K C -0.692 175.937 176.600 0.048 0.000 0.995 55 K CA -0.709 55.622 56.287 0.074 0.000 0.890 55 K CB 2.163 34.701 32.500 0.064 0.000 1.073 55 K HN 0.587 nan 8.250 nan 0.000 0.454 56 V N -0.558 119.388 119.914 0.053 0.000 3.160 56 V HA 0.589 4.611 4.120 -0.164 0.000 0.310 56 V C -0.918 175.183 176.094 0.012 0.000 1.181 56 V CA -1.357 60.953 62.300 0.018 0.000 1.047 56 V CB 1.932 33.776 31.823 0.034 0.000 1.068 56 V HN 0.673 nan 8.190 nan 0.000 0.441 57 R N 1.300 121.754 120.500 -0.077 0.000 2.338 57 R HA 0.514 4.756 4.340 -0.164 0.000 0.317 57 R C -0.768 175.534 176.300 0.003 0.000 0.968 57 R CA -0.450 55.555 56.100 -0.158 0.000 0.849 57 R CB 1.821 31.665 30.300 -0.760 0.000 1.128 57 R HN 0.883 nan 8.270 nan 0.000 0.448 58 Q N 3.494 123.331 119.800 0.061 0.000 2.368 58 Q HA 0.222 4.464 4.340 -0.164 0.000 0.256 58 Q C -1.473 174.522 176.000 -0.009 0.000 0.980 58 Q CA -0.529 55.318 55.803 0.072 0.000 0.887 58 Q CB 0.759 29.547 28.738 0.083 0.000 1.221 58 Q HN 0.507 nan 8.270 nan 0.000 0.458 59 Y N 2.253 122.619 120.300 0.111 0.000 2.341 59 Y HA 0.323 4.775 4.550 -0.163 0.000 0.337 59 Y C -0.005 175.939 175.900 0.073 0.000 1.014 59 Y CA -0.660 57.506 58.100 0.111 0.000 1.111 59 Y CB 1.349 39.855 38.460 0.076 0.000 1.194 59 Y HN 0.560 nan 8.280 nan 0.000 0.462 60 D N 1.607 122.120 120.400 0.188 0.000 2.268 60 D HA 0.128 4.670 4.640 -0.164 0.000 0.249 60 D C -0.273 176.094 176.300 0.112 0.000 1.008 60 D CA -0.582 53.492 54.000 0.122 0.000 0.939 60 D CB 1.404 42.251 40.800 0.079 0.000 1.170 60 D HN 0.611 nan 8.370 nan 0.000 0.468 61 Q N 0.289 120.137 119.800 0.079 0.000 2.439 61 Q HA -0.184 4.057 4.340 -0.164 0.000 0.325 61 Q C -1.022 175.016 176.000 0.063 0.000 1.372 61 Q CA 0.299 56.139 55.803 0.062 0.000 0.909 61 Q CB -0.653 28.117 28.738 0.053 0.000 1.167 61 Q HN 0.305 nan 8.270 nan 0.000 0.418 62 I N 1.922 122.531 120.570 0.064 0.000 2.336 62 I HA 0.352 4.424 4.170 -0.164 0.000 0.292 62 I C -2.031 174.102 176.117 0.026 0.000 0.991 62 I CA -2.364 58.963 61.300 0.046 0.000 1.227 62 I CB 0.958 38.982 38.000 0.040 0.000 1.366 62 I HN 0.089 nan 8.210 nan 0.000 0.466 63 P HA 0.241 nan 4.420 nan 0.000 0.276 63 P C -0.820 176.483 177.300 0.005 0.000 1.235 63 P CA -0.102 63.006 63.100 0.013 0.000 0.772 63 P CB 0.907 32.613 31.700 0.011 0.000 0.871 64 V N 2.985 122.905 119.914 0.010 0.000 2.612 64 V HA 0.247 4.269 4.120 -0.164 0.000 0.301 64 V C -0.114 175.990 176.094 0.017 0.000 1.059 64 V CA -0.626 61.678 62.300 0.007 0.000 0.886 64 V CB 1.834 33.660 31.823 0.005 0.000 1.007 64 V HN 0.473 nan 8.190 nan 0.000 0.426 65 E N 4.985 125.193 120.200 0.014 0.000 2.130 65 E HA 0.521 4.772 4.350 -0.164 0.000 0.284 65 E C -1.084 175.537 176.600 0.034 0.000 1.018 65 E CA -0.454 55.962 56.400 0.026 0.000 0.817 65 E CB 0.906 30.614 29.700 0.014 0.000 1.078 65 E HN 0.662 nan 8.360 nan 0.000 0.396 66 I N 5.228 125.833 120.570 0.058 0.000 2.359 66 I HA 0.138 4.210 4.170 -0.164 0.000 0.284 66 I C 0.122 176.293 176.117 0.089 0.000 1.018 66 I CA -0.755 60.578 61.300 0.054 0.000 1.173 66 I CB 1.230 39.252 38.000 0.037 0.000 1.326 66 I HN 0.768 nan 8.210 nan 0.000 0.462 67 C N 5.676 125.017 119.300 0.068 0.000 4.235 67 C HA -0.206 4.156 4.460 -0.164 0.000 0.301 67 C C 1.598 176.684 174.990 0.159 0.000 1.409 67 C CA 0.775 59.845 59.018 0.087 0.000 2.024 67 C CB -2.217 25.563 27.740 0.066 0.000 1.286 67 C HN 1.315 nan 8.230 nan 0.000 0.746 68 G N -0.669 108.195 108.800 0.107 0.000 2.234 68 G HA2 -0.203 3.658 3.960 -0.164 0.000 0.235 68 G HA3 -0.203 3.658 3.960 -0.164 0.000 0.235 68 G C -0.265 174.613 174.900 -0.037 0.000 0.997 68 G CA 0.622 45.748 45.100 0.044 0.000 0.623 68 G HN 1.040 nan 8.290 nan 0.000 0.514 69 H N 1.163 120.233 119.070 0.001 0.000 2.467 69 H HA 0.689 5.147 4.556 -0.164 0.000 0.331 69 H C 0.587 175.916 175.328 0.001 0.000 1.120 69 H CA 0.611 56.660 56.048 0.002 0.000 1.270 69 H CB 1.195 30.958 29.762 0.002 0.000 1.466 69 H HN 0.635 nan 8.280 nan 0.000 0.504 70 K N 1.214 121.662 120.400 0.080 0.000 2.172 70 K HA 0.816 5.038 4.320 -0.164 0.000 0.276 70 K C -0.390 176.243 176.600 0.056 0.000 1.013 70 K CA -0.263 56.053 56.287 0.049 0.000 0.913 70 K CB 0.896 33.406 32.500 0.017 0.000 1.055 70 K HN 0.848 nan 8.250 nan 0.000 0.461 71 A N 1.195 124.040 122.820 0.042 0.000 2.515 71 A HA 0.910 5.132 4.320 -0.164 0.000 0.296 71 A C -1.132 176.468 177.584 0.027 0.000 1.094 71 A CA -0.672 51.386 52.037 0.035 0.000 0.718 71 A CB 1.133 20.153 19.000 0.034 0.000 1.307 71 A HN 0.753 nan 8.150 nan 0.000 0.408 72 I N 1.088 121.674 120.570 0.027 0.000 2.560 72 I HA 0.586 4.658 4.170 -0.164 0.000 0.283 72 I C 0.263 176.399 176.117 0.031 0.000 1.115 72 I CA -0.112 61.205 61.300 0.027 0.000 1.066 72 I CB 1.851 39.866 38.000 0.026 0.000 1.221 72 I HN 0.997 nan 8.210 nan 0.000 0.450 73 G N 3.117 111.939 108.800 0.036 0.000 2.570 73 G HA2 0.401 4.262 3.960 -0.164 0.000 0.310 73 G HA3 0.401 4.262 3.960 -0.164 0.000 0.310 73 G C -1.110 173.823 174.900 0.055 0.000 1.266 73 G CA -0.414 44.711 45.100 0.041 0.000 0.825 73 G HN 0.242 nan 8.290 nan 0.000 0.483 74 T N 0.409 114.997 114.554 0.057 0.000 2.870 74 T HA 0.463 4.715 4.350 -0.164 0.000 0.300 74 T C -0.243 174.502 174.700 0.075 0.000 0.989 74 T CA 0.235 62.381 62.100 0.076 0.000 1.139 74 T CB 1.071 69.978 68.868 0.066 0.000 0.920 74 T HN 0.527 nan 8.240 nan 0.000 0.537 75 V N 5.298 125.277 119.914 0.108 0.000 2.525 75 V HA 0.404 4.426 4.120 -0.164 0.000 0.299 75 V C -0.216 175.963 176.094 0.140 0.000 1.034 75 V CA -0.862 61.491 62.300 0.088 0.000 0.863 75 V CB 1.553 33.403 31.823 0.045 0.000 0.999 75 V HN 0.712 nan 8.190 nan 0.000 0.423 76 L N 4.995 126.273 121.223 0.092 0.000 2.325 76 L HA 0.723 4.965 4.340 -0.164 0.000 0.279 76 L C -0.603 176.303 176.870 0.061 0.000 1.054 76 L CA -0.803 54.095 54.840 0.097 0.000 0.804 76 L CB 1.855 43.951 42.059 0.062 0.000 1.200 76 L HN 0.337 nan 8.230 nan 0.000 0.436 77 V N 1.840 121.792 119.914 0.062 0.000 2.487 77 V HA 0.925 4.947 4.120 -0.164 0.000 0.298 77 V C 0.282 176.354 176.094 -0.037 0.000 1.028 77 V CA -0.228 62.070 62.300 -0.004 0.000 0.860 77 V CB 1.374 33.182 31.823 -0.024 0.000 0.991 77 V HN 1.006 nan 8.190 nan 0.000 0.427 78 G N 4.905 113.682 108.800 -0.037 0.000 2.428 78 G HA2 0.465 4.327 3.960 -0.164 0.000 0.304 78 G HA3 0.465 4.327 3.960 -0.164 0.000 0.304 78 G C -3.107 171.777 174.900 -0.027 0.000 1.303 78 G CA -0.545 44.534 45.100 -0.036 0.000 0.825 78 G HN 0.391 nan 8.290 nan 0.000 0.484 79 P HA 0.169 nan 4.420 nan 0.000 0.231 79 P C 0.213 177.505 177.300 -0.013 0.000 1.756 79 P CA 0.417 63.509 63.100 -0.014 0.000 0.990 79 P CB -0.205 31.491 31.700 -0.006 0.000 1.973 80 T N 2.098 116.642 114.554 -0.017 0.000 2.909 80 T HA 0.268 4.519 4.350 -0.164 0.000 0.289 80 T C -0.893 173.795 174.700 -0.019 0.000 1.005 80 T CA -1.904 60.185 62.100 -0.019 0.000 1.084 80 T CB 0.587 69.443 68.868 -0.020 0.000 0.975 80 T HN 0.100 nan 8.240 nan 0.000 0.509 81 P HA 0.213 nan 4.420 nan 0.000 0.226 81 P C -0.143 177.147 177.300 -0.018 0.000 1.153 81 P CA 0.324 63.413 63.100 -0.018 0.000 0.777 81 P CB 0.144 31.832 31.700 -0.020 0.000 0.794 82 A N -0.755 122.053 122.820 -0.020 0.000 2.597 82 A HA 0.383 4.605 4.320 -0.164 0.000 0.292 82 A C -1.116 176.456 177.584 -0.020 0.000 1.057 82 A CA -0.790 51.235 52.037 -0.019 0.000 0.674 82 A CB 0.227 19.217 19.000 -0.018 0.000 1.278 82 A HN -0.162 nan 8.150 nan 0.000 0.416 83 N N 1.243 119.931 118.700 -0.020 0.000 2.434 83 N HA 0.284 4.926 4.740 -0.164 0.000 0.268 83 N C -0.671 174.828 175.510 -0.018 0.000 1.256 83 N CA 0.430 53.468 53.050 -0.020 0.000 0.914 83 N CB 0.243 38.718 38.487 -0.021 0.000 1.088 83 N HN 0.465 nan 8.380 nan 0.000 0.478 84 I N 3.756 124.315 120.570 -0.018 0.000 2.406 84 I HA 0.331 4.403 4.170 -0.164 0.000 0.290 84 I C 0.068 176.176 176.117 -0.014 0.000 0.999 84 I CA -0.671 60.618 61.300 -0.017 0.000 1.124 84 I CB 1.552 39.541 38.000 -0.020 0.000 1.289 84 I HN 0.200 nan 8.210 nan 0.000 0.441 85 I N 5.594 126.155 120.570 -0.014 0.000 2.307 85 I HA 0.354 4.425 4.170 -0.164 0.000 0.289 85 I C 0.901 177.011 176.117 -0.011 0.000 1.021 85 I CA -0.075 61.219 61.300 -0.010 0.000 1.224 85 I CB 0.716 38.709 38.000 -0.011 0.000 1.376 85 I HN 0.579 nan 8.210 nan 0.000 0.470 86 G N 5.709 114.505 108.800 -0.007 0.000 2.543 86 G HA2 0.341 4.203 3.960 -0.164 0.000 0.290 86 G HA3 0.341 4.203 3.960 -0.164 0.000 0.290 86 G C 0.910 175.807 174.900 -0.005 0.000 1.310 86 G CA -0.502 44.593 45.100 -0.007 0.000 1.025 86 G HN 0.572 nan 8.290 nan 0.000 0.502 87 R N -0.438 120.059 120.500 -0.004 0.000 2.152 87 R HA -0.151 4.091 4.340 -0.164 0.000 0.232 87 R C 2.382 178.684 176.300 0.003 0.000 1.117 87 R CA 1.643 57.742 56.100 -0.003 0.000 0.981 87 R CB -0.354 29.945 30.300 -0.002 0.000 0.870 87 R HN 0.814 nan 8.270 nan 0.000 0.451 88 N N 0.485 119.190 118.700 0.007 0.000 2.205 88 N HA -0.180 4.462 4.740 -0.164 0.000 0.186 88 N C 1.523 177.041 175.510 0.013 0.000 1.015 88 N CA 1.192 54.250 53.050 0.013 0.000 0.862 88 N CB -0.185 38.313 38.487 0.019 0.000 0.986 88 N HN 0.201 nan 8.380 nan 0.000 0.429 89 L N -0.481 120.747 121.223 0.010 0.000 2.470 89 L HA 0.210 4.452 4.340 -0.164 0.000 0.219 89 L C 2.106 178.978 176.870 0.003 0.000 1.071 89 L CA 0.014 54.860 54.840 0.010 0.000 0.850 89 L CB -0.167 41.898 42.059 0.011 0.000 1.040 89 L HN 0.169 nan 8.230 nan 0.000 0.475 90 L N 0.324 121.544 121.223 -0.005 0.000 2.083 90 L HA -0.169 4.073 4.340 -0.164 0.000 0.209 90 L C 2.836 179.697 176.870 -0.016 0.000 1.083 90 L CA 1.934 56.764 54.840 -0.017 0.000 0.752 90 L CB -0.840 41.208 42.059 -0.019 0.000 0.899 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.578 110.973 114.554 -0.006 0.000 2.821 91 T HA -0.222 4.030 4.350 -0.164 0.000 0.267 91 T C 1.757 176.459 174.700 0.003 0.000 1.046 91 T CA 0.910 63.008 62.100 -0.003 0.000 1.139 91 T CB -0.277 68.592 68.868 0.003 0.000 0.871 91 T HN 0.358 nan 8.240 nan 0.000 0.454 92 Q N 0.982 120.787 119.800 0.009 0.000 2.170 92 Q HA 0.052 4.294 4.340 -0.164 0.000 0.203 92 Q C 2.233 178.251 176.000 0.030 0.000 0.976 92 Q CA 1.368 57.183 55.803 0.020 0.000 0.858 92 Q CB -0.456 28.297 28.738 0.025 0.000 0.907 92 Q HN 0.854 nan 8.270 nan 0.000 0.433 93 I N -3.974 116.606 120.570 0.016 0.000 3.861 93 I HA 0.366 4.437 4.170 -0.164 0.000 0.329 93 I C 0.705 176.802 176.117 -0.033 0.000 1.321 93 I CA 0.315 61.625 61.300 0.017 0.000 1.126 93 I CB -0.162 37.818 38.000 -0.033 0.000 1.018 93 I HN 0.098 nan 8.210 nan 0.000 0.407 94 G N 1.636 110.427 108.800 -0.015 0.000 2.246 94 G HA2 -0.307 3.555 3.960 -0.164 0.000 0.273 94 G HA3 -0.307 3.555 3.960 -0.164 0.000 0.273 94 G C 0.127 174.997 174.900 -0.050 0.000 1.055 94 G CA 0.150 45.237 45.100 -0.021 0.000 0.851 94 G HN 0.616 nan 8.290 nan 0.000 0.500 95 C N 1.626 120.892 119.300 -0.057 0.000 2.435 95 C HA 0.872 5.234 4.460 -0.164 0.000 0.375 95 C C 1.083 176.054 174.990 -0.033 0.000 1.281 95 C CA 0.709 59.691 59.018 -0.060 0.000 1.963 95 C CB -0.083 27.619 27.740 -0.064 0.000 2.490 95 C HN 1.134 nan 8.230 nan 0.000 0.557 96 T N 4.382 118.920 114.554 -0.027 0.000 2.883 96 T HA 0.602 4.854 4.350 -0.164 0.000 0.296 96 T C -0.882 173.819 174.700 0.002 0.000 1.117 96 T CA -0.802 61.291 62.100 -0.012 0.000 1.006 96 T CB 0.933 69.793 68.868 -0.014 0.000 1.191 96 T HN 0.608 nan 8.240 nan 0.000 0.508 97 L N 1.841 123.078 121.223 0.024 0.000 2.325 97 L HA 0.595 4.837 4.340 -0.164 0.000 0.279 97 L C 0.013 176.930 176.870 0.078 0.000 1.054 97 L CA -0.877 54.003 54.840 0.067 0.000 0.804 97 L CB 1.040 43.162 42.059 0.106 0.000 1.200 97 L HN 0.692 nan 8.230 nan 0.000 0.436 98 N N 3.278 122.051 118.700 0.121 0.000 2.324 98 N HA 0.631 5.272 4.740 -0.164 0.000 0.285 98 N C -1.302 174.326 175.510 0.197 0.000 1.076 98 N CA -0.298 52.788 53.050 0.061 0.000 0.864 98 N CB 2.905 41.398 38.487 0.010 0.000 1.632 98 N HN 0.446 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.935 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.429 4.527 -0.164 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574