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 2q55_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 Q N 0.829 120.638 119.800 0.016 0.000 2.316 2 Q HA 0.723 5.063 4.340 -0.001 0.000 0.264 2 Q C -1.291 174.718 176.000 0.015 0.000 0.987 2 Q CA -0.650 55.161 55.803 0.012 0.000 0.852 2 Q CB 1.111 29.860 28.738 0.019 0.000 1.287 2 Q HN 0.412 nan 8.270 nan 0.000 0.448 3 I N 3.761 124.333 120.570 0.003 0.000 2.382 3 I HA 0.270 4.439 4.170 -0.001 0.000 0.286 3 I C 0.422 176.529 176.117 -0.017 0.000 1.002 3 I CA -0.740 60.562 61.300 0.003 0.000 1.135 3 I CB 1.827 39.824 38.000 -0.006 0.000 1.288 3 I HN 0.704 nan 8.210 nan 0.000 0.448 4 T N 3.572 118.125 114.554 -0.002 0.000 2.788 4 T HA 0.470 4.819 4.350 -0.001 0.000 0.287 4 T C 0.422 175.043 174.700 -0.132 0.000 1.007 4 T CA -0.505 61.545 62.100 -0.083 0.000 1.005 4 T CB 1.253 70.124 68.868 0.006 0.000 1.012 4 T HN 0.498 nan 8.240 nan 0.000 0.530 5 L N -0.193 120.832 121.223 -0.329 0.000 3.066 5 L HA 0.332 4.671 4.340 -0.001 0.000 0.265 5 L C 1.106 177.837 176.870 -0.231 0.000 1.232 5 L CA -0.600 54.093 54.840 -0.246 0.000 1.031 5 L CB -0.177 41.730 42.059 -0.253 0.000 1.379 5 L HN 0.775 nan 8.230 nan 0.000 0.563 6 W N 1.782 123.075 121.300 -0.012 0.000 2.374 6 W HA -0.110 4.549 4.660 -0.001 0.000 0.288 6 W C 1.373 177.885 176.519 -0.012 0.000 1.218 6 W CA 0.463 57.801 57.345 -0.012 0.000 1.245 6 W CB 0.091 29.546 29.460 -0.008 0.000 1.126 6 W HN 0.126 nan 8.180 nan 0.000 0.545 7 K N -0.120 120.396 120.400 0.193 0.000 2.395 7 K HA 0.527 4.846 4.320 -0.001 0.000 0.245 7 K C -0.253 176.375 176.600 0.046 0.000 1.017 7 K CA -1.027 55.323 56.287 0.104 0.000 0.852 7 K CB 0.932 33.491 32.500 0.097 0.000 1.311 7 K HN -0.271 nan 8.250 nan 0.000 0.452 8 R N 1.381 121.898 120.500 0.028 0.000 2.538 8 R HA 0.044 4.384 4.340 -0.001 0.000 0.282 8 R C -1.878 174.427 176.300 0.007 0.000 1.009 8 R CA -1.082 55.023 56.100 0.008 0.000 1.063 8 R CB -0.080 30.223 30.300 0.005 0.000 0.945 8 R HN 0.481 nan 8.270 nan 0.000 0.414 9 P HA 0.050 nan 4.420 nan 0.000 0.237 9 P C -0.670 176.628 177.300 -0.004 0.000 1.788 9 P CA 0.229 63.326 63.100 -0.006 0.000 1.061 9 P CB 0.096 31.784 31.700 -0.020 0.000 1.967 10 L N 2.884 124.108 121.223 0.003 0.000 2.326 10 L HA 0.497 4.836 4.340 -0.001 0.000 0.278 10 L C 0.863 177.735 176.870 0.005 0.000 1.092 10 L CA -0.729 54.113 54.840 0.002 0.000 0.810 10 L CB 1.527 43.589 42.059 0.005 0.000 1.153 10 L HN 0.116 nan 8.230 nan 0.000 0.439 11 V N -0.918 118.997 119.914 0.003 0.000 3.130 11 V HA 0.561 4.680 4.120 -0.001 0.000 0.310 11 V C -0.184 175.914 176.094 0.006 0.000 1.158 11 V CA -0.730 61.574 62.300 0.006 0.000 1.029 11 V CB 1.870 33.696 31.823 0.005 0.000 1.057 11 V HN 0.626 nan 8.190 nan 0.000 0.436 12 T N 4.254 118.814 114.554 0.011 0.000 2.794 12 T HA 0.638 4.987 4.350 -0.001 0.000 0.296 12 T C 0.021 174.728 174.700 0.011 0.000 0.949 12 T CA 0.186 62.292 62.100 0.009 0.000 1.101 12 T CB 0.184 69.059 68.868 0.011 0.000 0.905 12 T HN 0.943 nan 8.240 nan 0.000 0.516 13 I N 0.577 121.151 120.570 0.006 0.000 2.740 13 I HA 0.783 4.952 4.170 -0.001 0.000 0.303 13 I C -0.451 175.666 176.117 0.001 0.000 1.044 13 I CA -1.438 59.866 61.300 0.006 0.000 1.064 13 I CB 2.204 40.205 38.000 0.001 0.000 1.249 13 I HN 0.412 nan 8.210 nan 0.000 0.433 14 R N 5.347 125.848 120.500 0.002 0.000 2.534 14 R HA 0.714 5.054 4.340 -0.001 0.000 0.301 14 R C -1.688 174.606 176.300 -0.009 0.000 0.961 14 R CA -0.731 55.367 56.100 -0.004 0.000 0.871 14 R CB 2.041 32.340 30.300 -0.001 0.000 1.170 14 R HN 0.926 nan 8.270 nan 0.000 0.446 15 I N 5.323 125.881 120.570 -0.019 0.000 2.468 15 I HA 0.459 4.628 4.170 -0.001 0.000 0.284 15 I C 0.482 176.580 176.117 -0.032 0.000 1.038 15 I CA 0.333 61.616 61.300 -0.028 0.000 1.083 15 I CB 1.271 39.246 38.000 -0.042 0.000 1.223 15 I HN 0.948 nan 8.210 nan 0.000 0.443 16 G N 5.305 114.090 108.800 -0.026 0.000 2.660 16 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.321 16 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.321 16 G C 0.820 175.709 174.900 -0.019 0.000 1.246 16 G CA 0.407 45.493 45.100 -0.023 0.000 1.000 16 G HN 1.300 nan 8.290 nan 0.000 0.550 17 G N -0.150 108.638 108.800 -0.020 0.000 3.181 17 G HA2 0.422 4.381 3.960 -0.001 0.000 0.219 17 G HA3 0.422 4.381 3.960 -0.001 0.000 0.219 17 G C 0.503 175.392 174.900 -0.018 0.000 1.182 17 G CA 0.816 45.906 45.100 -0.016 0.000 0.791 17 G HN 0.550 nan 8.290 nan 0.000 0.537 18 Q N 0.259 120.045 119.800 -0.022 0.000 2.331 18 Q HA 0.499 4.839 4.340 -0.001 0.000 0.267 18 Q C -1.183 174.806 176.000 -0.018 0.000 1.006 18 Q CA -0.548 55.241 55.803 -0.023 0.000 0.818 18 Q CB 2.582 31.300 28.738 -0.032 0.000 1.276 18 Q HN 0.044 nan 8.270 nan 0.000 0.450 19 L N 2.284 123.499 121.223 -0.014 0.000 2.317 19 L HA 0.516 4.855 4.340 -0.001 0.000 0.281 19 L C -0.133 176.730 176.870 -0.011 0.000 1.024 19 L CA 0.030 54.864 54.840 -0.010 0.000 0.810 19 L CB 1.319 43.375 42.059 -0.006 0.000 1.240 19 L HN 0.405 nan 8.230 nan 0.000 0.427 20 K N 1.468 121.863 120.400 -0.010 0.000 2.536 20 K HA 0.513 4.832 4.320 -0.001 0.000 0.269 20 K C -1.300 175.296 176.600 -0.006 0.000 0.965 20 K CA -0.905 55.376 56.287 -0.010 0.000 0.860 20 K CB 2.150 34.640 32.500 -0.016 0.000 1.423 20 K HN 0.320 nan 8.250 nan 0.000 0.438 21 E N 0.945 121.142 120.200 -0.006 0.000 2.216 21 E HA 0.595 4.944 4.350 -0.001 0.000 0.279 21 E C -1.107 175.490 176.600 -0.006 0.000 0.997 21 E CA -0.545 55.853 56.400 -0.003 0.000 0.817 21 E CB 1.884 31.583 29.700 -0.002 0.000 1.096 21 E HN 0.629 nan 8.360 nan 0.000 0.393 22 A N 3.287 126.104 122.820 -0.005 0.000 2.515 22 A HA 0.523 4.842 4.320 -0.001 0.000 0.298 22 A C -0.804 176.775 177.584 -0.008 0.000 1.059 22 A CA -0.727 51.306 52.037 -0.007 0.000 0.698 22 A CB 0.943 19.939 19.000 -0.008 0.000 1.289 22 A HN 0.541 nan 8.150 nan 0.000 0.404 23 L N 2.090 123.307 121.223 -0.010 0.000 2.367 23 L HA 0.216 4.555 4.340 -0.001 0.000 0.275 23 L C -0.349 176.512 176.870 -0.015 0.000 1.129 23 L CA -0.212 54.621 54.840 -0.013 0.000 0.839 23 L CB 0.640 42.690 42.059 -0.015 0.000 1.133 23 L HN 0.587 nan 8.230 nan 0.000 0.453 24 L N 4.070 125.282 121.223 -0.018 0.000 2.485 24 L HA 0.127 4.467 4.340 -0.001 0.000 0.279 24 L C -0.148 176.707 176.870 -0.024 0.000 1.124 24 L CA 0.160 54.986 54.840 -0.022 0.000 0.888 24 L CB 0.052 42.095 42.059 -0.027 0.000 1.217 24 L HN 0.526 nan 8.230 nan 0.000 0.464 25 D N 1.958 122.344 120.400 -0.022 0.000 2.446 25 D HA 0.099 4.738 4.640 -0.001 0.000 0.251 25 D C 1.216 177.503 176.300 -0.022 0.000 1.137 25 D CA -0.373 53.613 54.000 -0.023 0.000 0.890 25 D CB 1.366 42.153 40.800 -0.021 0.000 1.071 25 D HN 0.569 nan 8.370 nan 0.000 0.528 26 T N -0.373 114.166 114.554 -0.024 0.000 2.962 26 T HA -0.002 4.348 4.350 -0.001 0.000 0.270 26 T C 1.671 176.360 174.700 -0.019 0.000 1.088 26 T CA 0.785 62.874 62.100 -0.019 0.000 1.127 26 T CB 0.050 68.907 68.868 -0.018 0.000 0.883 26 T HN 0.285 nan 8.240 nan 0.000 0.493 27 G N 0.561 109.346 108.800 -0.024 0.000 2.985 27 G HA2 0.515 4.474 3.960 -0.001 0.000 0.209 27 G HA3 0.515 4.474 3.960 -0.001 0.000 0.209 27 G C 0.391 175.276 174.900 -0.025 0.000 1.165 27 G CA -0.002 45.083 45.100 -0.026 0.000 0.776 27 G HN 0.810 nan 8.290 nan 0.000 0.541 28 A N 0.488 123.296 122.820 -0.021 0.000 2.249 28 A HA 0.521 4.840 4.320 -0.001 0.000 0.314 28 A C 0.720 178.298 177.584 -0.011 0.000 1.290 28 A CA -0.493 51.533 52.037 -0.019 0.000 0.893 28 A CB 0.805 19.795 19.000 -0.018 0.000 1.165 28 A HN 0.052 nan 8.150 nan 0.000 0.530 29 D N 1.015 121.410 120.400 -0.008 0.000 2.144 29 D HA -0.062 4.577 4.640 -0.001 0.000 0.199 29 D C 0.021 176.324 176.300 0.005 0.000 0.984 29 D CA 1.653 55.653 54.000 -0.000 0.000 0.834 29 D CB 0.255 41.057 40.800 0.003 0.000 0.955 29 D HN 0.612 nan 8.370 nan 0.000 0.465 30 D N -0.915 119.489 120.400 0.006 0.000 2.477 30 D HA 0.245 4.884 4.640 -0.001 0.000 0.234 30 D C -0.473 175.833 176.300 0.010 0.000 1.048 30 D CA -0.376 53.632 54.000 0.014 0.000 0.959 30 D CB 1.687 42.500 40.800 0.022 0.000 1.408 30 D HN -0.277 nan 8.370 nan 0.000 0.496 31 T N 0.602 115.167 114.554 0.017 0.000 2.743 31 T HA 0.402 4.752 4.350 -0.001 0.000 0.293 31 T C -0.092 174.619 174.700 0.018 0.000 0.945 31 T CA -0.392 61.716 62.100 0.013 0.000 1.030 31 T CB 0.677 69.555 68.868 0.016 0.000 0.912 31 T HN 0.020 nan 8.240 nan 0.000 0.483 32 V N 5.990 125.909 119.914 0.008 0.000 2.376 32 V HA 0.454 4.573 4.120 -0.001 0.000 0.287 32 V C -0.246 175.847 176.094 -0.001 0.000 1.015 32 V CA -0.797 61.508 62.300 0.008 0.000 0.834 32 V CB 1.137 32.961 31.823 0.002 0.000 1.001 32 V HN 0.731 nan 8.190 nan 0.000 0.428 33 L N 4.029 125.252 121.223 -0.001 0.000 2.334 33 L HA 0.596 4.935 4.340 -0.001 0.000 0.273 33 L C 0.759 177.617 176.870 -0.018 0.000 1.013 33 L CA -0.733 54.099 54.840 -0.014 0.000 0.816 33 L CB 1.927 43.971 42.059 -0.025 0.000 1.278 33 L HN 0.776 nan 8.230 nan 0.000 0.431 34 E N 0.819 121.006 120.200 -0.023 0.000 2.425 34 E HA -0.035 4.315 4.350 -0.001 0.000 0.258 34 E C -0.410 176.169 176.600 -0.035 0.000 1.151 34 E CA -0.679 55.706 56.400 -0.025 0.000 0.958 34 E CB 0.608 30.295 29.700 -0.023 0.000 0.968 34 E HN 0.424 nan 8.360 nan 0.000 0.451 35 E N 1.662 121.841 120.200 -0.035 0.000 2.558 35 E HA -0.002 4.348 4.350 -0.001 0.000 0.255 35 E C -0.537 176.030 176.600 -0.055 0.000 0.968 35 E CA 0.713 57.086 56.400 -0.045 0.000 0.939 35 E CB 0.047 29.724 29.700 -0.039 0.000 0.921 35 E HN 0.532 nan 8.360 nan 0.000 0.477 36 M N 2.505 122.060 119.600 -0.076 0.000 2.471 36 M HA 0.404 4.884 4.480 -0.001 0.000 0.284 36 M C -1.036 175.192 176.300 -0.120 0.000 1.203 36 M CA -0.991 54.254 55.300 -0.092 0.000 0.915 36 M CB 1.572 34.110 32.600 -0.104 0.000 1.734 36 M HN 0.153 nan 8.290 nan 0.000 0.485 37 N N 2.682 121.324 118.700 -0.096 0.000 3.229 37 N HA 0.454 5.193 4.740 -0.001 0.000 0.275 37 N C -1.422 174.026 175.510 -0.102 0.000 1.225 37 N CA -0.204 52.802 53.050 -0.073 0.000 1.119 37 N CB -0.019 38.452 38.487 -0.027 0.000 1.392 37 N HN 0.720 nan 8.380 nan 0.000 0.520 38 L N 1.855 122.924 121.223 -0.256 0.000 2.439 38 L HA 0.373 4.713 4.340 -0.001 0.000 0.269 38 L C -1.440 175.376 176.870 -0.089 0.000 1.179 38 L CA -1.532 53.107 54.840 -0.335 0.000 0.828 38 L CB 0.176 41.733 42.059 -0.838 0.000 1.106 38 L HN 0.312 nan 8.230 nan 0.000 0.467 39 P HA 0.355 nan 4.420 nan 0.000 0.276 39 P C 0.052 177.491 177.300 0.231 0.000 1.244 39 P CA 0.158 63.324 63.100 0.110 0.000 0.801 39 P CB 1.233 32.968 31.700 0.058 0.000 1.006 40 G N -1.191 107.757 108.800 0.245 0.000 2.660 40 G HA2 0.247 4.207 3.960 -0.001 0.000 0.247 40 G HA3 0.247 4.207 3.960 -0.001 0.000 0.247 40 G C -0.361 174.714 174.900 0.291 0.000 1.328 40 G CA -0.225 45.016 45.100 0.234 0.000 0.884 40 G HN 0.700 nan 8.290 nan 0.000 0.531 41 K N -0.251 120.242 120.400 0.156 0.000 2.202 41 K HA 0.704 5.024 4.320 -0.001 0.000 0.264 41 K C 0.408 177.020 176.600 0.019 0.000 1.010 41 K CA 0.850 57.138 56.287 0.002 0.000 0.940 41 K CB 0.556 33.022 32.500 -0.056 0.000 0.983 41 K HN 1.985 nan 8.250 nan 0.000 0.475 42 W N -2.632 118.524 121.300 -0.240 0.000 3.074 42 W HA 0.705 5.365 4.660 -0.000 0.000 0.332 42 W C -0.623 175.750 176.519 -0.244 0.000 1.253 42 W CA -0.619 56.469 57.345 -0.429 0.000 1.180 42 W CB 0.429 29.301 29.460 -0.979 0.000 1.445 42 W HN 0.889 nan 8.180 nan 0.000 0.573 43 K N 1.928 122.400 120.400 0.121 0.000 2.371 43 K HA 0.735 5.054 4.320 -0.001 0.000 0.251 43 K C -2.998 173.786 176.600 0.307 0.000 0.934 43 K CA -1.582 54.749 56.287 0.074 0.000 0.798 43 K CB 1.401 33.902 32.500 0.001 0.000 1.204 43 K HN 0.343 nan 8.250 nan 0.000 0.427 44 P HA 0.408 nan 4.420 nan 0.000 0.277 44 P C -1.036 176.340 177.300 0.128 0.000 1.240 44 P CA -0.218 63.038 63.100 0.260 0.000 0.798 44 P CB 1.011 32.858 31.700 0.244 0.000 0.979 45 K N 1.609 122.071 120.400 0.102 0.000 2.551 45 K HA 0.520 4.839 4.320 -0.001 0.000 0.269 45 K C -1.175 175.478 176.600 0.088 0.000 0.949 45 K CA -0.738 55.598 56.287 0.081 0.000 0.849 45 K CB 1.470 34.018 32.500 0.080 0.000 1.411 45 K HN 0.285 nan 8.250 nan 0.000 0.432 46 M N 4.625 124.286 119.600 0.102 0.000 2.364 46 M HA 0.455 4.935 4.480 -0.001 0.000 0.334 46 M C -0.289 176.184 176.300 0.288 0.000 1.107 46 M CA -0.749 54.656 55.300 0.175 0.000 0.988 46 M CB 0.740 33.394 32.600 0.089 0.000 1.673 46 M HN 0.613 nan 8.290 nan 0.000 0.441 47 I N -0.688 120.064 120.570 0.303 0.000 2.608 47 I HA 0.944 5.114 4.170 -0.001 0.000 0.295 47 I C -0.037 176.032 176.117 -0.079 0.000 1.049 47 I CA -0.831 60.572 61.300 0.172 0.000 1.063 47 I CB 2.347 40.381 38.000 0.058 0.000 1.248 47 I HN 0.655 nan 8.210 nan 0.000 0.424 48 G N 2.908 111.404 108.800 -0.507 0.000 2.368 48 G HA2 0.670 4.629 3.960 -0.001 0.000 0.320 48 G HA3 0.670 4.629 3.960 -0.001 0.000 0.320 48 G C -0.345 174.259 174.900 -0.494 0.000 1.158 48 G CA -0.455 43.965 45.100 -1.133 0.000 0.912 48 G HN 1.054 nan 8.290 nan 0.000 0.456 49 G N 0.807 109.381 108.800 -0.378 0.000 3.119 49 G HA2 0.415 4.375 3.960 -0.001 0.000 0.206 49 G HA3 0.415 4.375 3.960 -0.001 0.000 0.206 49 G C 0.887 175.682 174.900 -0.174 0.000 1.313 49 G CA -0.510 44.465 45.100 -0.207 0.000 1.010 49 G HN 0.524 nan 8.290 nan 0.000 0.578 50 I N 0.421 120.926 120.570 -0.107 0.000 2.208 50 I HA 0.002 4.172 4.170 -0.001 0.000 0.245 50 I C 2.331 178.408 176.117 -0.067 0.000 1.097 50 I CA 2.315 63.569 61.300 -0.077 0.000 1.363 50 I CB -0.121 37.847 38.000 -0.053 0.000 1.051 50 I HN 0.429 nan 8.210 nan 0.000 0.413 51 G N -1.081 107.682 108.800 -0.062 0.000 3.233 51 G HA2 0.547 4.507 3.960 -0.001 0.000 0.234 51 G HA3 0.547 4.507 3.960 -0.001 0.000 0.234 51 G C 0.561 175.449 174.900 -0.019 0.000 1.137 51 G CA 0.373 45.453 45.100 -0.033 0.000 0.763 51 G HN 0.830 nan 8.290 nan 0.000 0.549 52 G N -0.711 108.053 108.800 -0.061 0.000 2.278 52 G HA2 0.211 4.170 3.960 -0.001 0.000 0.265 52 G HA3 0.211 4.170 3.960 -0.001 0.000 0.265 52 G C -1.330 173.494 174.900 -0.126 0.000 1.329 52 G CA -1.087 44.015 45.100 0.003 0.000 1.017 52 G HN 0.119 nan 8.290 nan 0.000 0.472 53 F N 0.779 120.730 119.950 0.002 0.000 2.483 53 F HA 0.825 5.352 4.527 -0.001 0.000 0.329 53 F C 0.989 176.790 175.800 0.002 0.000 1.064 53 F CA -0.489 57.513 58.000 0.003 0.000 0.986 53 F CB 1.841 40.844 39.000 0.005 0.000 1.218 53 F HN 0.621 nan 8.300 nan 0.000 0.484 54 I N -1.182 119.495 120.570 0.178 0.000 2.892 54 I HA 0.624 4.793 4.170 -0.001 0.000 0.306 54 I C -1.421 174.768 176.117 0.120 0.000 1.078 54 I CA -1.255 60.113 61.300 0.113 0.000 1.032 54 I CB 2.294 40.323 38.000 0.049 0.000 1.229 54 I HN 0.405 nan 8.210 nan 0.000 0.435 55 K N 3.486 123.932 120.400 0.076 0.000 2.201 55 K HA 0.625 4.944 4.320 -0.001 0.000 0.278 55 K C -0.530 176.089 176.600 0.032 0.000 1.027 55 K CA -0.644 55.678 56.287 0.059 0.000 0.909 55 K CB 1.875 34.400 32.500 0.041 0.000 1.062 55 K HN 0.579 nan 8.250 nan 0.000 0.465 56 V N -0.461 119.473 119.914 0.034 0.000 3.141 56 V HA 0.589 4.708 4.120 -0.001 0.000 0.312 56 V C -0.868 175.215 176.094 -0.019 0.000 1.157 56 V CA -1.325 60.978 62.300 0.005 0.000 1.041 56 V CB 1.965 33.807 31.823 0.031 0.000 1.071 56 V HN 0.675 nan 8.190 nan 0.000 0.441 57 R N 1.571 122.021 120.500 -0.082 0.000 2.387 57 R HA 0.478 4.818 4.340 -0.001 0.000 0.314 57 R C -0.774 175.502 176.300 -0.039 0.000 0.958 57 R CA -0.461 55.535 56.100 -0.173 0.000 0.846 57 R CB 1.953 31.859 30.300 -0.656 0.000 1.147 57 R HN 0.898 nan 8.270 nan 0.000 0.447 58 Q N 3.507 123.316 119.800 0.015 0.000 2.322 58 Q HA 0.198 4.537 4.340 -0.001 0.000 0.256 58 Q C -1.403 174.592 176.000 -0.009 0.000 0.960 58 Q CA -0.379 55.460 55.803 0.060 0.000 0.934 58 Q CB 0.656 29.439 28.738 0.074 0.000 1.200 58 Q HN 0.489 nan 8.270 nan 0.000 0.435 59 Y N 2.243 122.614 120.300 0.118 0.000 2.341 59 Y HA 0.327 4.877 4.550 -0.000 0.000 0.337 59 Y C -0.210 175.737 175.900 0.079 0.000 1.014 59 Y CA -0.843 57.330 58.100 0.121 0.000 1.111 59 Y CB 1.481 39.995 38.460 0.091 0.000 1.194 59 Y HN 0.573 nan 8.280 nan 0.000 0.462 60 D N 2.432 122.955 120.400 0.205 0.000 2.217 60 D HA 0.192 4.831 4.640 -0.001 0.000 0.248 60 D C -0.334 176.035 176.300 0.115 0.000 1.008 60 D CA -0.232 53.845 54.000 0.128 0.000 0.914 60 D CB 1.228 42.078 40.800 0.084 0.000 1.182 60 D HN 0.452 nan 8.370 nan 0.000 0.451 61 Q N 0.409 120.258 119.800 0.082 0.000 2.460 61 Q HA -0.157 4.183 4.340 -0.001 0.000 0.311 61 Q C -0.728 175.309 176.000 0.061 0.000 1.396 61 Q CA 0.607 56.447 55.803 0.062 0.000 0.838 61 Q CB -1.035 27.735 28.738 0.054 0.000 1.140 61 Q HN 0.424 nan 8.270 nan 0.000 0.415 62 I N 1.818 122.424 120.570 0.060 0.000 2.315 62 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 62 I C -1.841 174.290 176.117 0.023 0.000 1.006 62 I CA -2.283 59.039 61.300 0.037 0.000 1.265 62 I CB 1.004 39.019 38.000 0.024 0.000 1.387 62 I HN -0.095 nan 8.210 nan 0.000 0.475 63 P HA 0.417 nan 4.420 nan 0.000 0.281 63 P C -0.573 176.731 177.300 0.005 0.000 1.252 63 P CA -0.079 63.029 63.100 0.013 0.000 0.778 63 P CB 1.063 32.770 31.700 0.011 0.000 0.895 64 I N 2.427 123.004 120.570 0.010 0.000 2.582 64 I HA 0.299 4.468 4.170 -0.001 0.000 0.292 64 I C -0.168 175.960 176.117 0.019 0.000 1.066 64 I CA -0.967 60.338 61.300 0.008 0.000 1.053 64 I CB 2.550 40.553 38.000 0.006 0.000 1.241 64 I HN 0.148 nan 8.210 nan 0.000 0.421 65 E N 6.002 126.213 120.200 0.018 0.000 2.133 65 E HA 0.572 4.921 4.350 -0.001 0.000 0.274 65 E C -0.995 175.628 176.600 0.038 0.000 0.930 65 E CA -0.213 56.206 56.400 0.031 0.000 0.770 65 E CB 1.949 31.661 29.700 0.021 0.000 1.104 65 E HN 0.361 nan 8.360 nan 0.000 0.403 66 I N 2.445 123.053 120.570 0.063 0.000 2.382 66 I HA 0.180 4.350 4.170 -0.001 0.000 0.285 66 I C -0.259 175.924 176.117 0.110 0.000 1.007 66 I CA -0.857 60.478 61.300 0.057 0.000 1.142 66 I CB 1.180 39.198 38.000 0.029 0.000 1.289 66 I HN 0.617 nan 8.210 nan 0.000 0.453 67 C N 5.066 124.420 119.300 0.090 0.000 4.114 67 C HA -0.167 4.292 4.460 -0.001 0.000 0.300 67 C C 1.648 176.748 174.990 0.182 0.000 1.423 67 C CA 0.611 59.704 59.018 0.125 0.000 2.034 67 C CB -2.669 25.148 27.740 0.127 0.000 1.299 67 C HN 1.321 nan 8.230 nan 0.000 0.727 68 G N -1.464 107.395 108.800 0.098 0.000 2.179 68 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 68 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 68 G C -0.290 174.574 174.900 -0.060 0.000 0.977 68 G CA 0.698 45.803 45.100 0.008 0.000 0.641 68 G HN 0.871 nan 8.290 nan 0.000 0.533 69 H N 0.855 119.927 119.070 0.002 0.000 2.473 69 H HA 0.584 5.139 4.556 -0.002 0.000 0.327 69 H C 0.510 175.839 175.328 0.002 0.000 1.105 69 H CA -0.178 55.872 56.048 0.002 0.000 1.280 69 H CB 0.920 30.683 29.762 0.003 0.000 1.450 69 H HN 0.241 nan 8.280 nan 0.000 0.492 70 K N 1.886 122.340 120.400 0.091 0.000 2.249 70 K HA 0.656 4.975 4.320 -0.001 0.000 0.280 70 K C -0.502 176.135 176.600 0.063 0.000 1.033 70 K CA -0.537 55.784 56.287 0.056 0.000 0.946 70 K CB 1.230 33.746 32.500 0.028 0.000 1.005 70 K HN 0.646 nan 8.250 nan 0.000 0.469 71 A N 3.093 125.940 122.820 0.045 0.000 2.515 71 A HA 0.792 5.111 4.320 -0.001 0.000 0.296 71 A C -1.444 176.157 177.584 0.028 0.000 1.094 71 A CA -0.809 51.250 52.037 0.036 0.000 0.718 71 A CB 1.268 20.288 19.000 0.032 0.000 1.307 71 A HN 0.786 nan 8.150 nan 0.000 0.408 72 I N 0.497 121.083 120.570 0.027 0.000 2.649 72 I HA 0.678 4.847 4.170 -0.001 0.000 0.289 72 I C -0.134 176.001 176.117 0.030 0.000 1.222 72 I CA 0.425 61.742 61.300 0.027 0.000 1.046 72 I CB 1.759 39.775 38.000 0.026 0.000 1.272 72 I HN 1.294 nan 8.210 nan 0.000 0.425 73 G N 3.796 112.617 108.800 0.036 0.000 2.435 73 G HA2 0.261 4.220 3.960 -0.001 0.000 0.296 73 G HA3 0.261 4.220 3.960 -0.001 0.000 0.296 73 G C -1.272 173.661 174.900 0.055 0.000 1.240 73 G CA -0.490 44.634 45.100 0.041 0.000 0.872 73 G HN 0.435 nan 8.290 nan 0.000 0.480 74 T N 0.314 114.902 114.554 0.058 0.000 2.884 74 T HA 0.519 4.869 4.350 -0.001 0.000 0.298 74 T C -0.317 174.429 174.700 0.077 0.000 0.998 74 T CA 0.114 62.260 62.100 0.077 0.000 1.124 74 T CB 1.285 70.194 68.868 0.068 0.000 0.931 74 T HN 0.573 nan 8.240 nan 0.000 0.531 75 V N 4.928 124.909 119.914 0.112 0.000 2.577 75 V HA 0.421 4.541 4.120 -0.001 0.000 0.303 75 V C -0.382 175.802 176.094 0.150 0.000 1.042 75 V CA -0.884 61.475 62.300 0.098 0.000 0.872 75 V CB 1.764 33.624 31.823 0.061 0.000 0.998 75 V HN 0.703 nan 8.190 nan 0.000 0.423 76 L N 5.245 126.529 121.223 0.101 0.000 2.282 76 L HA 0.663 5.003 4.340 -0.001 0.000 0.288 76 L C -0.619 176.299 176.870 0.080 0.000 1.033 76 L CA -0.733 54.167 54.840 0.100 0.000 0.807 76 L CB 1.668 43.765 42.059 0.063 0.000 1.209 76 L HN 0.319 nan 8.230 nan 0.000 0.423 77 V N 2.504 122.477 119.914 0.098 0.000 2.448 77 V HA 0.924 5.043 4.120 -0.001 0.000 0.295 77 V C 0.409 176.502 176.094 -0.001 0.000 1.025 77 V CA -0.199 62.128 62.300 0.046 0.000 0.859 77 V CB 1.351 33.217 31.823 0.071 0.000 0.988 77 V HN 1.003 nan 8.190 nan 0.000 0.431 78 G N 5.229 114.020 108.800 -0.013 0.000 2.428 78 G HA2 0.473 4.432 3.960 -0.001 0.000 0.304 78 G HA3 0.473 4.432 3.960 -0.001 0.000 0.304 78 G C -3.173 171.717 174.900 -0.017 0.000 1.303 78 G CA -0.602 44.485 45.100 -0.022 0.000 0.825 78 G HN 0.384 nan 8.290 nan 0.000 0.484 79 P HA 0.200 nan 4.420 nan 0.000 0.226 79 P C 0.106 177.401 177.300 -0.008 0.000 1.783 79 P CA 0.277 63.370 63.100 -0.011 0.000 0.980 79 P CB -0.004 31.692 31.700 -0.006 0.000 1.967 80 T N 1.660 116.207 114.554 -0.010 0.000 2.882 80 T HA 0.331 4.680 4.350 -0.001 0.000 0.287 80 T C -1.545 173.147 174.700 -0.012 0.000 0.992 80 T CA -2.094 59.999 62.100 -0.012 0.000 1.076 80 T CB 0.813 69.674 68.868 -0.012 0.000 0.961 80 T HN -0.034 nan 8.240 nan 0.000 0.490 81 P HA 0.112 nan 4.420 nan 0.000 0.223 81 P C -0.485 176.808 177.300 -0.012 0.000 1.151 81 P CA 0.408 63.502 63.100 -0.011 0.000 0.787 81 P CB 0.234 31.927 31.700 -0.011 0.000 0.788 82 V N -0.042 119.864 119.914 -0.013 0.000 2.760 82 V HA 0.255 4.375 4.120 -0.001 0.000 0.309 82 V C -0.329 175.758 176.094 -0.013 0.000 1.077 82 V CA -1.107 61.185 62.300 -0.012 0.000 0.910 82 V CB 2.074 33.889 31.823 -0.013 0.000 1.008 82 V HN -0.124 nan 8.190 nan 0.000 0.424 83 N N 3.666 122.359 118.700 -0.013 0.000 2.497 83 N HA 0.460 5.199 4.740 -0.001 0.000 0.268 83 N C -0.789 174.714 175.510 -0.012 0.000 1.171 83 N CA 0.104 53.146 53.050 -0.013 0.000 0.948 83 N CB 1.531 40.010 38.487 -0.013 0.000 1.069 83 N HN 0.566 nan 8.380 nan 0.000 0.460 84 I N 3.329 123.892 120.570 -0.011 0.000 2.410 84 I HA 0.264 4.433 4.170 -0.001 0.000 0.286 84 I C -0.225 175.887 176.117 -0.008 0.000 1.009 84 I CA -0.714 60.580 61.300 -0.011 0.000 1.111 84 I CB 1.529 39.521 38.000 -0.013 0.000 1.262 84 I HN 0.173 nan 8.210 nan 0.000 0.443 85 I N 5.919 126.483 120.570 -0.010 0.000 2.291 85 I HA 0.303 4.472 4.170 -0.001 0.000 0.292 85 I C 0.930 177.041 176.117 -0.009 0.000 1.064 85 I CA 0.100 61.396 61.300 -0.008 0.000 1.269 85 I CB 0.492 38.486 38.000 -0.010 0.000 1.418 85 I HN 0.569 nan 8.210 nan 0.000 0.485 86 G N 5.659 114.457 108.800 -0.005 0.000 2.535 86 G HA2 0.343 4.303 3.960 -0.001 0.000 0.303 86 G HA3 0.343 4.303 3.960 -0.001 0.000 0.303 86 G C 0.948 175.846 174.900 -0.004 0.000 1.237 86 G CA -0.528 44.569 45.100 -0.005 0.000 0.986 86 G HN 0.574 nan 8.290 nan 0.000 0.494 87 R N 0.152 120.649 120.500 -0.004 0.000 2.117 87 R HA -0.167 4.173 4.340 -0.001 0.000 0.243 87 R C 2.487 178.788 176.300 0.001 0.000 1.143 87 R CA 1.599 57.697 56.100 -0.003 0.000 0.968 87 R CB -0.239 30.060 30.300 -0.001 0.000 0.863 87 R HN 0.745 nan 8.270 nan 0.000 0.444 88 N N 1.258 119.962 118.700 0.006 0.000 2.192 88 N HA -0.213 4.526 4.740 -0.001 0.000 0.188 88 N C 1.533 177.049 175.510 0.011 0.000 1.013 88 N CA 1.594 54.651 53.050 0.011 0.000 0.863 88 N CB -0.292 38.205 38.487 0.018 0.000 0.990 88 N HN 0.320 nan 8.380 nan 0.000 0.430 89 L N -0.335 120.892 121.223 0.007 0.000 2.470 89 L HA 0.215 4.554 4.340 -0.001 0.000 0.219 89 L C 2.455 179.322 176.870 -0.004 0.000 1.071 89 L CA -0.007 54.837 54.840 0.006 0.000 0.850 89 L CB -0.140 41.924 42.059 0.007 0.000 1.040 89 L HN -0.005 nan 8.230 nan 0.000 0.475 90 L N 0.279 121.496 121.223 -0.011 0.000 2.083 90 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 90 L C 2.836 179.692 176.870 -0.023 0.000 1.083 90 L CA 2.012 56.838 54.840 -0.024 0.000 0.752 90 L CB -0.941 41.104 42.059 -0.022 0.000 0.899 90 L HN 0.442 nan 8.230 nan 0.000 0.433 91 T N -3.381 111.167 114.554 -0.011 0.000 2.788 91 T HA -0.232 4.118 4.350 -0.001 0.000 0.268 91 T C 1.752 176.450 174.700 -0.003 0.000 1.044 91 T CA 1.040 63.136 62.100 -0.007 0.000 1.139 91 T CB -0.317 68.551 68.868 -0.000 0.000 0.867 91 T HN 0.385 nan 8.240 nan 0.000 0.454 92 Q N 0.984 120.786 119.800 0.003 0.000 2.170 92 Q HA 0.059 4.398 4.340 -0.001 0.000 0.203 92 Q C 2.332 178.344 176.000 0.020 0.000 0.976 92 Q CA 1.457 57.268 55.803 0.014 0.000 0.858 92 Q CB -0.470 28.280 28.738 0.020 0.000 0.907 92 Q HN 0.867 nan 8.270 nan 0.000 0.433 93 I N -4.471 116.095 120.570 -0.006 0.000 3.883 93 I HA 0.388 4.557 4.170 -0.001 0.000 0.326 93 I C 0.797 176.860 176.117 -0.090 0.000 1.283 93 I CA 0.490 61.767 61.300 -0.038 0.000 1.161 93 I CB 0.294 38.225 38.000 -0.115 0.000 1.012 93 I HN 0.135 nan 8.210 nan 0.000 0.421 94 G N 1.203 109.977 108.800 -0.044 0.000 2.130 94 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.216 94 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.216 94 G C 0.133 175.003 174.900 -0.050 0.000 0.999 94 G CA -0.044 45.036 45.100 -0.034 0.000 0.686 94 G HN 0.538 nan 8.290 nan 0.000 0.515 95 C N 2.313 121.579 119.300 -0.057 0.000 2.514 95 C HA 0.820 5.279 4.460 -0.001 0.000 0.392 95 C C 1.143 176.115 174.990 -0.029 0.000 1.294 95 C CA 0.795 59.781 59.018 -0.054 0.000 1.957 95 C CB -0.383 27.320 27.740 -0.060 0.000 2.541 95 C HN 1.008 nan 8.230 nan 0.000 0.569 96 T N 4.530 119.071 114.554 -0.022 0.000 2.916 96 T HA 0.610 4.959 4.350 -0.001 0.000 0.292 96 T C -0.781 173.921 174.700 0.003 0.000 1.055 96 T CA -0.808 61.287 62.100 -0.008 0.000 1.009 96 T CB 1.011 69.873 68.868 -0.010 0.000 1.118 96 T HN 0.587 nan 8.240 nan 0.000 0.497 97 L N 1.899 123.137 121.223 0.024 0.000 2.312 97 L HA 0.561 4.900 4.340 -0.001 0.000 0.281 97 L C -0.458 176.462 176.870 0.084 0.000 1.070 97 L CA -0.771 54.107 54.840 0.063 0.000 0.805 97 L CB 0.979 43.098 42.059 0.099 0.000 1.174 97 L HN 0.758 nan 8.230 nan 0.000 0.434 98 N N 3.149 121.918 118.700 0.115 0.000 2.310 98 N HA 0.709 5.448 4.740 -0.001 0.000 0.292 98 N C -1.196 174.435 175.510 0.202 0.000 1.049 98 N CA -0.511 52.583 53.050 0.074 0.000 0.849 98 N CB 2.022 40.518 38.487 0.016 0.000 1.532 98 N HN 0.401 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574