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 3ofr_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 51.852 52.037 -0.308 0.000 0.836 1 A CB 0.000 18.902 19.000 -0.163 0.000 0.831 2 A N 0.985 123.860 122.820 0.092 0.000 2.294 2 A HA 0.604 4.924 4.320 -0.000 0.000 0.316 2 A C 0.748 178.482 177.584 0.250 0.000 1.359 2 A CA 0.007 52.131 52.037 0.145 0.000 0.956 2 A CB 0.178 19.217 19.000 0.065 0.000 1.155 2 A HN 0.333 nan 8.150 nan 0.000 0.544 3 K N 1.940 122.444 120.400 0.174 0.000 2.097 3 K HA 0.089 4.409 4.320 -0.000 0.000 0.205 3 K C 0.185 176.748 176.600 -0.061 0.000 1.050 3 K CA 1.078 57.353 56.287 -0.020 0.000 0.938 3 K CB 0.073 32.501 32.500 -0.120 0.000 0.718 3 K HN 0.689 nan 8.250 nan 0.000 0.442 4 I N 1.862 122.423 120.570 -0.015 0.000 2.406 4 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 4 I C -0.553 175.565 176.117 0.002 0.000 0.999 4 I CA -0.818 60.470 61.300 -0.020 0.000 1.124 4 I CB 1.595 39.586 38.000 -0.014 0.000 1.289 4 I HN 0.127 nan 8.210 nan 0.000 0.441 5 R N 4.195 124.695 120.500 -0.000 0.000 2.888 5 R HA 0.639 4.979 4.340 -0.000 0.000 0.264 5 R C 0.630 176.935 176.300 0.008 0.000 1.045 5 R CA -0.846 55.260 56.100 0.009 0.000 0.962 5 R CB 1.078 31.388 30.300 0.016 0.000 1.210 5 R HN 0.324 nan 8.270 nan 0.000 0.479 6 R N 0.802 121.308 120.500 0.009 0.000 2.593 6 R HA -0.219 4.121 4.340 -0.000 0.000 0.185 6 R C -0.514 175.792 176.300 0.011 0.000 0.915 6 R CA 2.537 58.642 56.100 0.009 0.000 0.597 6 R CB -1.055 29.251 30.300 0.009 0.000 0.781 6 R HN 0.869 nan 8.270 nan 0.000 0.352 7 D N 1.285 121.693 120.400 0.013 0.000 2.336 7 D HA 0.236 4.876 4.640 -0.000 0.000 0.249 7 D C -0.854 175.460 176.300 0.023 0.000 1.213 7 D CA 0.361 54.371 54.000 0.017 0.000 0.870 7 D CB 0.703 41.514 40.800 0.017 0.000 1.076 7 D HN 0.239 nan 8.370 nan 0.000 0.483 8 D N 1.118 121.534 120.400 0.027 0.000 2.614 8 D HA 0.012 4.652 4.640 -0.000 0.000 0.203 8 D C -0.801 175.530 176.300 0.051 0.000 1.312 8 D CA -0.417 53.607 54.000 0.040 0.000 0.889 8 D CB 1.468 42.283 40.800 0.025 0.000 1.615 8 D HN 0.132 nan 8.370 nan 0.000 0.567 9 E N 1.971 122.219 120.200 0.080 0.000 2.299 9 E HA 0.384 4.734 4.350 -0.000 0.000 0.272 9 E C -0.410 176.264 176.600 0.124 0.000 1.043 9 E CA -0.383 56.067 56.400 0.083 0.000 0.895 9 E CB 0.934 30.696 29.700 0.104 0.000 1.011 9 E HN 0.332 nan 8.360 nan 0.000 0.432 10 V N 3.102 123.060 119.914 0.073 0.000 3.126 10 V HA 0.666 4.786 4.120 -0.000 0.000 0.314 10 V C -0.719 175.403 176.094 0.047 0.000 1.138 10 V CA -0.933 61.424 62.300 0.095 0.000 1.034 10 V CB 1.915 33.770 31.823 0.053 0.000 1.075 10 V HN 0.701 nan 8.190 nan 0.000 0.442 11 I N 1.984 122.602 120.570 0.080 0.000 2.569 11 I HA 0.622 4.792 4.170 -0.000 0.000 0.296 11 I C -0.590 175.543 176.117 0.026 0.000 1.028 11 I CA -0.943 60.371 61.300 0.024 0.000 1.082 11 I CB 2.084 40.147 38.000 0.105 0.000 1.264 11 I HN 0.666 nan 8.210 nan 0.000 0.429 12 V N 7.617 127.530 119.914 -0.002 0.000 2.686 12 V HA 0.083 4.203 4.120 -0.000 0.000 0.295 12 V C 0.798 176.899 176.094 0.010 0.000 1.055 12 V CA 0.198 62.499 62.300 0.002 0.000 1.050 12 V CB 1.549 33.366 31.823 -0.010 0.000 0.984 12 V HN 0.729 nan 8.190 nan 0.000 0.482 13 L N 3.477 124.707 121.223 0.011 0.000 2.609 13 L HA 0.240 4.580 4.340 -0.000 0.000 0.230 13 L C 0.447 177.321 176.870 0.006 0.000 1.087 13 L CA 0.438 55.286 54.840 0.012 0.000 0.874 13 L CB 0.653 42.720 42.059 0.013 0.000 1.114 13 L HN 0.860 nan 8.230 nan 0.000 0.488 14 T N -1.934 112.621 114.554 0.002 0.000 3.105 14 T HA 0.667 5.017 4.350 -0.000 0.000 0.321 14 T C -0.139 174.559 174.700 -0.002 0.000 1.135 14 T CA -0.416 61.685 62.100 0.000 0.000 1.053 14 T CB 1.753 70.621 68.868 0.001 0.000 1.133 14 T HN 0.266 nan 8.240 nan 0.000 0.463 15 G N 2.300 111.098 108.800 -0.003 0.000 2.716 15 G HA2 0.003 3.963 3.960 -0.000 0.000 0.686 15 G HA3 0.003 3.963 3.960 -0.000 0.000 0.686 15 G C 0.313 175.209 174.900 -0.006 0.000 1.337 15 G CA -0.053 45.044 45.100 -0.004 0.000 0.829 15 G HN 0.909 nan 8.290 nan 0.000 0.599 16 K N -0.341 120.055 120.400 -0.007 0.000 5.547 16 K HA -0.303 4.017 4.320 -0.000 0.000 0.384 16 K C 1.210 177.804 176.600 -0.011 0.000 0.697 16 K CA 2.697 58.979 56.287 -0.009 0.000 1.285 16 K CB -0.960 31.534 32.500 -0.010 0.000 1.171 16 K HN 0.738 nan 8.250 nan 0.000 0.786 17 D N 1.313 121.706 120.400 -0.012 0.000 2.370 17 D HA 0.041 4.681 4.640 -0.000 0.000 0.230 17 D C 1.351 177.643 176.300 -0.014 0.000 1.143 17 D CA -0.038 53.952 54.000 -0.015 0.000 0.834 17 D CB 0.270 41.059 40.800 -0.018 0.000 0.944 17 D HN 0.198 nan 8.370 nan 0.000 0.504 18 K N 0.401 120.795 120.400 -0.009 0.000 2.728 18 K HA -0.249 4.071 4.320 -0.000 0.000 0.202 18 K C 1.458 178.055 176.600 -0.005 0.000 0.892 18 K CA 2.059 58.343 56.287 -0.005 0.000 0.885 18 K CB -0.573 31.925 32.500 -0.003 0.000 1.360 18 K HN 0.394 nan 8.250 nan 0.000 0.539 19 G N -0.016 108.778 108.800 -0.010 0.000 3.441 19 G HA2 0.106 4.066 3.960 -0.000 0.000 0.263 19 G HA3 0.106 4.066 3.960 -0.000 0.000 0.263 19 G C -0.038 174.842 174.900 -0.033 0.000 1.014 19 G CA -0.362 44.732 45.100 -0.011 0.000 0.833 19 G HN 0.164 nan 8.290 nan 0.000 0.514 20 K N 0.265 120.640 120.400 -0.041 0.000 2.188 20 K HA 0.515 4.835 4.320 -0.000 0.000 0.246 20 K C 0.186 176.729 176.600 -0.095 0.000 1.026 20 K CA 0.245 56.492 56.287 -0.066 0.000 0.871 20 K CB 0.539 33.007 32.500 -0.053 0.000 1.042 20 K HN 0.041 nan 8.250 nan 0.000 0.509 21 R N -1.100 119.319 120.500 -0.135 0.000 2.888 21 R HA 0.672 5.012 4.340 -0.000 0.000 0.266 21 R C -0.798 175.430 176.300 -0.120 0.000 1.020 21 R CA -0.781 55.212 56.100 -0.177 0.000 0.963 21 R CB 2.315 32.395 30.300 -0.366 0.000 1.197 21 R HN 0.777 nan 8.270 nan 0.000 0.481 22 G N 0.633 109.377 108.800 -0.093 0.000 2.556 22 G HA2 0.148 4.108 3.960 -0.000 0.000 0.294 22 G HA3 0.148 4.108 3.960 -0.000 0.000 0.294 22 G C -1.830 173.054 174.900 -0.027 0.000 1.516 22 G CA -0.888 44.178 45.100 -0.056 0.000 0.824 22 G HN 0.414 nan 8.290 nan 0.000 0.535 23 K N 1.377 121.767 120.400 -0.017 0.000 2.383 23 K HA 0.328 4.648 4.320 -0.000 0.000 0.286 23 K C 0.169 176.769 176.600 -0.000 0.000 1.051 23 K CA -0.449 55.837 56.287 -0.001 0.000 0.974 23 K CB 0.897 33.397 32.500 0.001 0.000 0.968 23 K HN 0.206 nan 8.250 nan 0.000 0.475 24 V N 6.829 126.746 119.914 0.007 0.000 2.441 24 V HA -0.070 4.050 4.120 -0.000 0.000 0.279 24 V C 1.463 177.559 176.094 0.003 0.000 0.990 24 V CA 0.291 62.594 62.300 0.005 0.000 1.116 24 V CB 0.295 32.123 31.823 0.008 0.000 0.977 24 V HN 0.800 nan 8.190 nan 0.000 0.470 25 K N 3.800 124.199 120.400 -0.000 0.000 2.147 25 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 25 K C 0.647 177.248 176.600 0.001 0.000 1.049 25 K CA 1.249 57.535 56.287 -0.001 0.000 0.936 25 K CB -0.255 32.243 32.500 -0.003 0.000 0.722 25 K HN 1.070 nan 8.250 nan 0.000 0.446 26 N N -3.171 115.529 118.700 0.001 0.000 4.526 26 N HA -0.005 4.735 4.740 -0.000 0.000 0.186 26 N C -1.274 174.237 175.510 0.002 0.000 1.053 26 N CA -0.481 52.571 53.050 0.002 0.000 1.091 26 N CB 0.848 39.336 38.487 0.001 0.000 1.605 26 N HN -0.210 nan 8.380 nan 0.000 0.717 27 V N 2.341 122.257 119.914 0.003 0.000 2.904 27 V HA 0.707 4.827 4.120 -0.000 0.000 0.305 27 V C -0.769 175.326 176.094 0.002 0.000 1.067 27 V CA -0.323 61.979 62.300 0.003 0.000 1.044 27 V CB 1.044 32.870 31.823 0.005 0.000 1.050 27 V HN 0.702 nan 8.190 nan 0.000 0.475 28 L N 4.713 125.937 121.223 0.002 0.000 2.410 28 L HA 0.400 4.740 4.340 -0.000 0.000 0.270 28 L C 1.308 178.179 176.870 0.001 0.000 0.983 28 L CA -0.219 54.622 54.840 0.001 0.000 0.822 28 L CB 2.318 44.377 42.059 -0.000 0.000 1.285 28 L HN 0.870 nan 8.230 nan 0.000 0.409 29 S N -0.257 115.444 115.700 0.001 0.000 2.468 29 S HA -0.305 4.165 4.470 -0.000 0.000 0.261 29 S C 1.567 176.167 174.600 0.000 0.000 1.127 29 S CA 2.169 60.370 58.200 0.000 0.000 1.092 29 S CB -0.659 62.541 63.200 -0.000 0.000 0.945 29 S HN 0.752 nan 8.310 nan 0.000 0.463 30 S N 0.813 116.513 115.700 0.000 0.000 2.481 30 S HA 0.382 4.852 4.470 -0.000 0.000 0.231 30 S C 1.650 176.251 174.600 0.001 0.000 0.996 30 S CA 0.548 58.748 58.200 0.000 0.000 0.942 30 S CB -0.345 62.855 63.200 -0.000 0.000 0.768 30 S HN 1.275 nan 8.310 nan 0.000 0.520 31 G N 0.801 109.602 108.800 0.001 0.000 2.144 31 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 31 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 31 G C -0.141 174.760 174.900 0.001 0.000 0.988 31 G CA -0.070 45.031 45.100 0.002 0.000 0.659 31 G HN 0.472 nan 8.290 nan 0.000 0.522 32 K N -0.805 119.595 120.400 0.000 0.000 2.306 32 K HA 0.868 5.188 4.320 -0.000 0.000 0.236 32 K C 0.075 176.675 176.600 -0.000 0.000 1.013 32 K CA -0.464 55.823 56.287 -0.000 0.000 0.857 32 K CB 2.788 35.287 32.500 -0.002 0.000 1.214 32 K HN 0.608 nan 8.250 nan 0.000 0.449 33 V N -1.693 118.221 119.914 -0.001 0.000 3.114 33 V HA 0.562 4.682 4.120 -0.000 0.000 0.308 33 V C -0.905 175.187 176.094 -0.003 0.000 1.168 33 V CA -1.026 61.273 62.300 -0.001 0.000 1.015 33 V CB 1.799 33.622 31.823 0.000 0.000 1.050 33 V HN 0.624 nan 8.190 nan 0.000 0.433 34 I N 1.820 122.388 120.570 -0.003 0.000 2.428 34 I HA 0.390 4.560 4.170 -0.000 0.000 0.279 34 I C -0.587 175.527 176.117 -0.005 0.000 1.040 34 I CA -0.632 60.665 61.300 -0.005 0.000 1.171 34 I CB 1.660 39.656 38.000 -0.006 0.000 1.312 34 I HN 0.402 nan 8.210 nan 0.000 0.470 35 V N 6.570 126.480 119.914 -0.007 0.000 2.461 35 V HA 0.096 4.216 4.120 -0.000 0.000 0.275 35 V C 0.458 176.544 176.094 -0.013 0.000 1.047 35 V CA -0.522 61.773 62.300 -0.009 0.000 0.955 35 V CB 1.476 33.293 31.823 -0.010 0.000 0.988 35 V HN 0.776 nan 8.190 nan 0.000 0.471 36 E N 4.486 124.679 120.200 -0.013 0.000 2.384 36 E HA 0.451 4.801 4.350 -0.000 0.000 0.266 36 E C 0.989 177.577 176.600 -0.021 0.000 1.012 36 E CA 0.276 56.667 56.400 -0.015 0.000 0.901 36 E CB 0.736 30.429 29.700 -0.013 0.000 0.967 36 E HN 0.949 nan 8.360 nan 0.000 0.435 37 G N 3.167 111.955 108.800 -0.021 0.000 2.195 37 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 37 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 37 G C 0.395 175.281 174.900 -0.025 0.000 0.984 37 G CA 0.286 45.372 45.100 -0.024 0.000 0.633 37 G HN 0.448 nan 8.290 nan 0.000 0.525 38 I N 0.801 121.357 120.570 -0.023 0.000 5.955 38 I HA 0.226 4.396 4.170 -0.000 0.000 0.214 38 I C 1.281 177.386 176.117 -0.020 0.000 0.896 38 I CA -0.304 60.983 61.300 -0.022 0.000 1.593 38 I CB -1.326 36.662 38.000 -0.020 0.000 1.367 38 I HN 0.134 nan 8.210 nan 0.000 0.446 39 N N 1.847 120.537 118.700 -0.018 0.000 2.423 39 N HA 0.127 4.867 4.740 -0.000 0.000 0.275 39 N C -0.897 174.600 175.510 -0.020 0.000 1.283 39 N CA 0.353 53.392 53.050 -0.018 0.000 0.932 39 N CB -0.230 38.248 38.487 -0.015 0.000 1.185 39 N HN 0.219 nan 8.380 nan 0.000 0.483 40 L N 2.914 124.123 121.223 -0.022 0.000 2.334 40 L HA 0.706 5.046 4.340 -0.000 0.000 0.272 40 L C -0.436 176.415 176.870 -0.032 0.000 1.020 40 L CA -1.163 53.662 54.840 -0.026 0.000 0.812 40 L CB 1.523 43.567 42.059 -0.024 0.000 1.264 40 L HN 0.266 nan 8.230 nan 0.000 0.439 41 V N -0.415 119.475 119.914 -0.039 0.000 3.000 41 V HA 0.421 4.541 4.120 -0.000 0.000 0.300 41 V C -1.211 174.840 176.094 -0.071 0.000 1.251 41 V CA -1.154 61.113 62.300 -0.056 0.000 0.972 41 V CB 1.824 33.614 31.823 -0.055 0.000 1.065 41 V HN 0.554 nan 8.190 nan 0.000 0.431 42 K N 2.616 122.954 120.400 -0.104 0.000 2.296 42 K HA 0.447 4.767 4.320 -0.000 0.000 0.257 42 K C -0.074 176.391 176.600 -0.226 0.000 1.088 42 K CA -0.273 55.936 56.287 -0.129 0.000 0.980 42 K CB 0.749 33.180 32.500 -0.116 0.000 1.430 42 K HN 0.612 nan 8.250 nan 0.000 0.441 43 K N 1.161 121.471 120.400 -0.150 0.000 2.436 43 K HA 0.000 4.320 4.320 -0.000 0.000 0.275 43 K C -0.065 176.448 176.600 -0.144 0.000 0.999 43 K CA 0.149 56.347 56.287 -0.148 0.000 0.980 43 K CB 0.350 32.816 32.500 -0.057 0.000 0.919 43 K HN 0.656 nan 8.250 nan 0.000 0.484 44 H N 1.627 120.696 119.070 -0.002 0.000 2.645 44 H HA 0.020 4.576 4.556 -0.000 0.000 0.300 44 H C 0.067 175.394 175.328 -0.001 0.000 1.065 44 H CA -0.209 55.838 56.048 -0.002 0.000 1.173 44 H CB 0.107 29.868 29.762 -0.001 0.000 1.383 44 H HN 0.455 nan 8.280 nan 0.000 0.566 45 Q N 2.451 122.299 119.800 0.079 0.000 3.834 45 Q HA -0.190 4.150 4.340 -0.000 0.000 0.400 45 Q C 0.036 176.066 176.000 0.051 0.000 1.021 45 Q CA 0.686 56.518 55.803 0.049 0.000 1.277 45 Q CB 0.295 29.049 28.738 0.026 0.000 1.112 45 Q HN 0.453 nan 8.270 nan 0.000 0.497 46 K N 6.170 126.595 120.400 0.042 0.000 2.379 46 K HA 0.180 4.500 4.320 -0.000 0.000 0.284 46 K C -1.908 174.704 176.600 0.020 0.000 1.044 46 K CA -1.386 54.918 56.287 0.030 0.000 0.974 46 K CB 0.550 33.064 32.500 0.024 0.000 0.962 46 K HN 0.419 nan 8.250 nan 0.000 0.474 47 P HA -0.072 nan 4.420 nan 0.000 0.273 47 P C -0.929 176.376 177.300 0.008 0.000 1.252 47 P CA -0.336 62.771 63.100 0.011 0.000 0.809 47 P CB 0.558 32.263 31.700 0.008 0.000 1.017 48 V N 0.633 120.551 119.914 0.006 0.000 2.781 48 V HA 0.137 4.257 4.120 -0.000 0.000 0.289 48 V C -2.091 174.006 176.094 0.004 0.000 1.275 48 V CA -1.340 60.962 62.300 0.005 0.000 0.936 48 V CB 1.825 33.651 31.823 0.005 0.000 1.074 48 V HN 0.279 nan 8.190 nan 0.000 0.444 49 P HA -0.092 nan 4.420 nan 0.000 0.216 49 P C 0.797 178.099 177.300 0.002 0.000 1.154 49 P CA 1.886 64.987 63.100 0.002 0.000 0.865 49 P CB 0.110 31.811 31.700 0.002 0.000 0.789 50 A N 0.391 123.212 122.820 0.002 0.000 3.125 50 A HA 0.122 4.442 4.320 -0.000 0.000 0.272 50 A C 0.182 177.768 177.584 0.002 0.000 1.976 50 A CA 0.209 52.248 52.037 0.002 0.000 1.502 50 A CB -1.970 17.031 19.000 0.002 0.000 0.959 50 A HN 0.180 nan 8.150 nan 0.000 0.608 51 L N -0.328 120.896 121.223 0.002 0.000 0.622 51 L HA -0.280 4.060 4.340 -0.000 0.000 0.357 51 L C 0.709 177.581 176.870 0.003 0.000 1.005 51 L CA 0.676 55.517 54.840 0.002 0.000 1.222 51 L CB -0.498 41.562 42.059 0.002 0.000 0.023 51 L HN 0.984 nan 8.230 nan 0.000 0.106 52 N N 0.772 119.474 118.700 0.003 0.000 2.727 52 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 52 N C 0.553 176.065 175.510 0.005 0.000 1.040 52 N CA 0.877 53.930 53.050 0.004 0.000 0.712 52 N CB -0.253 38.236 38.487 0.004 0.000 0.912 52 N HN 0.651 nan 8.380 nan 0.000 0.545 53 Q N -1.151 118.652 119.800 0.004 0.000 2.217 53 Q HA 0.157 4.497 4.340 -0.000 0.000 0.226 53 Q C -1.675 174.328 176.000 0.005 0.000 0.875 53 Q CA -0.600 55.206 55.803 0.004 0.000 0.974 53 Q CB 0.327 29.067 28.738 0.003 0.000 1.079 53 Q HN 0.438 nan 8.270 nan 0.000 0.463 54 P HA 0.073 nan 4.420 nan 0.000 0.215 54 P C 0.657 177.962 177.300 0.009 0.000 1.160 54 P CA 1.374 64.478 63.100 0.007 0.000 0.869 54 P CB 0.014 31.718 31.700 0.007 0.000 0.782 55 G N -0.548 108.259 108.800 0.012 0.000 2.787 55 G HA2 0.335 4.295 3.960 -0.000 0.000 0.685 55 G HA3 0.335 4.295 3.960 -0.000 0.000 0.685 55 G C -0.154 174.759 174.900 0.022 0.000 1.437 55 G CA -0.218 44.892 45.100 0.017 0.000 0.872 55 G HN 0.736 nan 8.290 nan 0.000 0.566 56 G N -1.072 107.748 108.800 0.034 0.000 2.345 56 G HA2 0.500 4.460 3.960 -0.000 0.000 0.310 56 G HA3 0.500 4.460 3.960 -0.000 0.000 0.310 56 G C -0.357 174.575 174.900 0.054 0.000 1.476 56 G CA -0.292 44.834 45.100 0.043 0.000 0.978 56 G HN 1.358 nan 8.290 nan 0.000 0.656 57 I N -0.033 120.576 120.570 0.066 0.000 2.692 57 I HA 0.341 4.511 4.170 -0.000 0.000 0.284 57 I C 0.279 176.403 176.117 0.012 0.000 1.159 57 I CA -0.001 61.330 61.300 0.051 0.000 1.423 57 I CB 1.038 39.077 38.000 0.065 0.000 1.380 57 I HN 0.285 nan 8.210 nan 0.000 0.580 58 V N 5.487 125.392 119.914 -0.015 0.000 2.623 58 V HA 0.233 4.353 4.120 -0.000 0.000 0.304 58 V C -0.287 175.788 176.094 -0.032 0.000 1.054 58 V CA -0.785 61.505 62.300 -0.017 0.000 0.882 58 V CB 1.724 33.539 31.823 -0.014 0.000 1.002 58 V HN 0.693 nan 8.190 nan 0.000 0.424 59 E N 3.461 123.647 120.200 -0.024 0.000 2.014 59 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 59 E C -0.608 175.977 176.600 -0.024 0.000 0.997 59 E CA -0.451 55.932 56.400 -0.029 0.000 0.804 59 E CB 0.777 30.463 29.700 -0.023 0.000 1.090 59 E HN 0.518 nan 8.360 nan 0.000 0.401 60 K N 2.185 122.569 120.400 -0.028 0.000 2.352 60 K HA 0.313 4.633 4.320 -0.000 0.000 0.240 60 K C -1.130 175.456 176.600 -0.023 0.000 1.017 60 K CA -0.722 55.551 56.287 -0.022 0.000 0.851 60 K CB 1.222 33.710 32.500 -0.020 0.000 1.261 60 K HN 0.373 nan 8.250 nan 0.000 0.451 61 E N 0.839 121.027 120.200 -0.019 0.000 2.216 61 E HA 0.613 4.963 4.350 -0.000 0.000 0.279 61 E C -1.006 175.585 176.600 -0.016 0.000 0.997 61 E CA -1.116 55.273 56.400 -0.018 0.000 0.817 61 E CB 1.582 31.273 29.700 -0.015 0.000 1.096 61 E HN 0.469 nan 8.360 nan 0.000 0.393 62 A N 2.046 124.856 122.820 -0.017 0.000 2.356 62 A HA 0.633 4.953 4.320 -0.000 0.000 0.310 62 A C -0.047 177.530 177.584 -0.012 0.000 1.075 62 A CA -0.622 51.406 52.037 -0.015 0.000 0.746 62 A CB 1.277 20.266 19.000 -0.018 0.000 1.221 62 A HN 0.750 nan 8.150 nan 0.000 0.443 63 A N 1.827 124.641 122.820 -0.010 0.000 2.577 63 A HA 0.437 4.757 4.320 -0.000 0.000 0.233 63 A C 0.174 177.754 177.584 -0.007 0.000 1.076 63 A CA 0.690 52.723 52.037 -0.007 0.000 0.767 63 A CB 0.008 19.005 19.000 -0.005 0.000 1.017 63 A HN 1.528 nan 8.150 nan 0.000 0.511 64 I N 0.019 120.586 120.570 -0.006 0.000 2.692 64 I HA 0.176 4.346 4.170 -0.000 0.000 0.293 64 I C -0.782 175.333 176.117 -0.003 0.000 1.200 64 I CA -0.737 60.560 61.300 -0.005 0.000 1.036 64 I CB 1.794 39.791 38.000 -0.006 0.000 1.258 64 I HN 0.721 nan 8.210 nan 0.000 0.421 65 Q N 5.070 124.869 119.800 -0.003 0.000 2.263 65 Q HA -0.013 4.327 4.340 -0.000 0.000 0.289 65 Q C 0.956 176.956 176.000 -0.001 0.000 1.061 65 Q CA 0.296 56.099 55.803 -0.001 0.000 0.927 65 Q CB 1.455 30.192 28.738 -0.001 0.000 1.154 65 Q HN 0.710 nan 8.270 nan 0.000 0.378 66 V N 3.338 123.252 119.914 0.000 0.000 2.594 66 V HA -0.245 3.875 4.120 -0.000 0.000 0.253 66 V C 2.148 178.241 176.094 -0.000 0.000 1.069 66 V CA 2.403 64.703 62.300 0.000 0.000 1.082 66 V CB -0.260 31.563 31.823 0.001 0.000 0.680 66 V HN 0.931 nan 8.190 nan 0.000 0.469 67 S N 0.845 116.545 115.700 -0.001 0.000 2.493 67 S HA -0.140 4.330 4.470 -0.000 0.000 0.243 67 S C 1.210 175.809 174.600 -0.001 0.000 0.991 67 S CA 1.653 59.852 58.200 -0.002 0.000 0.957 67 S CB -0.638 62.561 63.200 -0.001 0.000 0.756 67 S HN 0.763 nan 8.310 nan 0.000 0.521 68 N N 0.943 119.643 118.700 0.000 0.000 2.275 68 N HA 0.256 4.996 4.740 -0.000 0.000 0.236 68 N C -0.722 174.791 175.510 0.005 0.000 1.154 68 N CA 0.321 53.372 53.050 0.002 0.000 0.866 68 N CB 1.345 39.832 38.487 0.000 0.000 1.093 68 N HN 0.457 nan 8.380 nan 0.000 0.515 69 V N -3.237 116.681 119.914 0.007 0.000 2.969 69 V HA 0.959 5.079 4.120 -0.000 0.000 0.304 69 V C -0.865 175.239 176.094 0.018 0.000 1.192 69 V CA -1.319 60.990 62.300 0.015 0.000 0.962 69 V CB 1.412 33.243 31.823 0.013 0.000 1.045 69 V HN -0.001 nan 8.190 nan 0.000 0.428 70 A N 3.838 126.679 122.820 0.036 0.000 2.313 70 A HA 0.996 5.316 4.320 -0.000 0.000 0.323 70 A C -0.137 177.491 177.584 0.073 0.000 1.133 70 A CA -0.819 51.240 52.037 0.037 0.000 0.847 70 A CB 0.960 19.982 19.000 0.038 0.000 1.308 70 A HN 1.846 nan 8.150 nan 0.000 0.475 71 I N -1.281 119.329 120.570 0.068 0.000 2.948 71 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 71 I C -0.139 176.117 176.117 0.232 0.000 1.226 71 I CA -0.398 60.984 61.300 0.137 0.000 1.413 71 I CB -0.661 37.411 38.000 0.120 0.000 1.352 71 I HN 0.382 nan 8.210 nan 0.000 0.597 72 F N 3.823 123.830 119.950 0.096 0.000 2.404 72 F HA 0.362 4.889 4.527 -0.000 0.000 0.345 72 F C 1.243 177.071 175.800 0.046 0.000 1.110 72 F CA -0.673 57.359 58.000 0.053 0.000 1.130 72 F CB 0.969 39.982 39.000 0.022 0.000 1.129 72 F HN 0.700 nan 8.300 nan 0.000 0.500 73 N N 3.897 122.138 118.700 -0.764 0.000 2.416 73 N HA 0.064 4.804 4.740 -0.000 0.000 0.177 73 N C 1.562 176.571 175.510 -0.836 0.000 1.036 73 N CA 1.246 53.792 53.050 -0.840 0.000 0.901 73 N CB 0.115 38.153 38.487 -0.750 0.000 0.976 73 N HN 0.893 nan 8.380 nan 0.000 0.444 74 A N -0.334 121.719 122.820 -1.278 0.000 1.692 74 A HA -0.400 3.920 4.320 -0.000 0.000 0.227 74 A C 2.023 179.439 177.584 -0.280 0.000 0.391 74 A CA 2.256 54.003 52.037 -0.483 0.000 1.099 74 A CB -2.472 16.527 19.000 -0.002 0.000 1.456 74 A HN 0.547 nan 8.150 nan 0.000 0.714 75 A N -1.483 121.142 122.820 -0.326 0.000 1.845 75 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 75 A C 2.585 180.031 177.584 -0.231 0.000 1.195 75 A CA 3.574 55.470 52.037 -0.235 0.000 0.616 75 A CB -1.372 17.473 19.000 -0.258 0.000 0.832 75 A HN 2.000 nan 8.150 nan 0.000 0.443 76 T N -4.316 110.047 114.554 -0.318 0.000 3.014 76 T HA 0.357 4.707 4.350 -0.000 0.000 0.263 76 T C 1.396 175.949 174.700 -0.244 0.000 1.078 76 T CA 1.345 63.297 62.100 -0.246 0.000 1.135 76 T CB -0.227 68.490 68.868 -0.250 0.000 0.895 76 T HN 1.952 nan 8.240 nan 0.000 0.480 77 G N 0.978 109.515 108.800 -0.439 0.000 2.165 77 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.226 77 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.226 77 G C -0.224 174.551 174.900 -0.209 0.000 1.035 77 G CA 0.372 45.260 45.100 -0.354 0.000 0.744 77 G HN 0.876 nan 8.290 nan 0.000 0.501 78 K N -1.070 119.099 120.400 -0.384 0.000 2.507 78 K HA 0.773 5.093 4.320 -0.000 0.000 0.284 78 K C 0.774 177.316 176.600 -0.096 0.000 1.038 78 K CA -0.344 55.900 56.287 -0.072 0.000 0.903 78 K CB 0.982 33.476 32.500 -0.010 0.000 1.531 78 K HN 1.052 nan 8.250 nan 0.000 0.430 79 A N 0.633 123.482 122.820 0.049 0.000 2.521 79 A HA 0.031 4.351 4.320 -0.000 0.000 0.237 79 A C 0.007 177.592 177.584 0.002 0.000 1.087 79 A CA 1.321 53.389 52.037 0.052 0.000 0.777 79 A CB 0.020 19.052 19.000 0.053 0.000 1.035 79 A HN 0.864 nan 8.150 nan 0.000 0.510 80 D N -1.577 118.842 120.400 0.031 0.000 1.979 80 D HA 0.153 4.793 4.640 -0.000 0.000 0.399 80 D C -0.563 175.742 176.300 0.009 0.000 1.016 80 D CA 0.288 54.312 54.000 0.041 0.000 0.928 80 D CB 0.253 41.140 40.800 0.146 0.000 1.739 80 D HN 0.717 nan 8.370 nan 0.000 0.537 81 R N -0.470 120.014 120.500 -0.027 0.000 1.008 81 R HA -0.120 4.220 4.340 -0.000 0.000 0.429 81 R C 0.025 176.176 176.300 -0.247 0.000 1.364 81 R CA 0.193 56.223 56.100 -0.117 0.000 1.225 81 R CB -1.047 29.193 30.300 -0.099 0.000 3.501 81 R HN 0.026 nan 8.270 nan 0.000 0.510 82 V N 1.606 121.298 119.914 -0.371 0.000 2.326 82 V HA 0.178 4.298 4.120 -0.000 0.000 0.237 82 V C 1.259 176.787 176.094 -0.943 0.000 1.044 82 V CA 1.758 63.689 62.300 -0.615 0.000 1.035 82 V CB -0.511 30.951 31.823 -0.601 0.000 0.675 82 V HN 1.243 nan 8.190 nan 0.000 0.470 83 G N -0.248 107.999 108.800 -0.921 0.000 2.880 83 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 83 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 83 G C -0.821 173.442 174.900 -1.062 0.000 1.505 83 G CA -0.163 44.321 45.100 -1.027 0.000 1.057 83 G HN 0.243 nan 8.290 nan 0.000 0.599 84 F N 0.889 120.796 119.950 -0.070 0.000 2.594 84 F HA 0.876 5.403 4.527 0.000 0.000 0.335 84 F C 0.804 176.803 175.800 0.331 0.000 1.058 84 F CA -0.282 57.798 58.000 0.133 0.000 0.981 84 F CB 1.973 40.998 39.000 0.041 0.000 1.289 84 F HN 1.063 nan 8.300 nan 0.000 0.490 85 R N 0.830 121.614 120.500 0.474 0.000 1.134 85 R HA -0.190 4.150 4.340 -0.000 0.000 0.422 85 R C -1.341 175.121 176.300 0.270 0.000 1.353 85 R CA 0.232 56.512 56.100 0.300 0.000 1.224 85 R CB -1.441 28.987 30.300 0.214 0.000 3.509 85 R HN 0.757 nan 8.270 nan 0.000 0.499 86 F N 2.130 122.127 119.950 0.078 0.000 2.414 86 F HA 0.195 4.722 4.527 -0.000 0.000 0.255 86 F C 1.808 177.599 175.800 -0.014 0.000 1.032 86 F CA 0.888 58.892 58.000 0.006 0.000 1.049 86 F CB 0.281 39.296 39.000 0.026 0.000 1.140 86 F HN 0.822 nan 8.300 nan 0.000 0.643 87 E N -1.384 118.923 120.200 0.177 0.000 2.476 87 E HA -0.006 4.344 4.350 -0.000 0.000 0.267 87 E C 0.632 177.234 176.600 0.003 0.000 1.111 87 E CA 0.196 56.598 56.400 0.005 0.000 1.903 87 E CB -0.261 29.349 29.700 -0.151 0.000 3.037 87 E HN 0.175 nan 8.360 nan 0.000 1.041 88 D N 1.031 121.422 120.400 -0.015 0.000 1.803 88 D HA -0.031 4.609 4.640 -0.000 0.000 0.290 88 D C 1.365 177.672 176.300 0.011 0.000 1.322 88 D CA 2.975 56.966 54.000 -0.016 0.000 1.110 88 D CB -0.255 40.542 40.800 -0.004 0.000 1.956 88 D HN 0.310 nan 8.370 nan 0.000 0.645 89 G N -1.607 107.209 108.800 0.027 0.000 3.651 89 G HA2 0.161 4.121 3.960 -0.000 0.000 0.267 89 G HA3 0.161 4.121 3.960 -0.000 0.000 0.267 89 G C -0.210 174.713 174.900 0.038 0.000 1.009 89 G CA -0.307 44.808 45.100 0.025 0.000 0.866 89 G HN 0.046 nan 8.290 nan 0.000 0.488 90 K N 0.401 120.840 120.400 0.064 0.000 2.221 90 K HA 0.446 4.766 4.320 -0.000 0.000 0.243 90 K C 0.248 176.912 176.600 0.107 0.000 0.968 90 K CA -0.784 55.550 56.287 0.079 0.000 0.846 90 K CB 2.802 35.361 32.500 0.098 0.000 1.141 90 K HN -0.007 nan 8.250 nan 0.000 0.434 91 K N 0.243 120.698 120.400 0.092 0.000 2.019 91 K HA 0.061 4.381 4.320 -0.000 0.000 0.209 91 K C -0.479 176.233 176.600 0.188 0.000 1.032 91 K CA 0.566 56.920 56.287 0.110 0.000 0.947 91 K CB 0.179 32.697 32.500 0.031 0.000 0.757 91 K HN 0.299 nan 8.250 nan 0.000 0.444 92 V N 1.012 121.033 119.914 0.178 0.000 3.231 92 V HA -0.164 3.956 4.120 -0.000 0.000 0.466 92 V C -1.108 175.058 176.094 0.121 0.000 0.682 92 V CA 0.015 62.383 62.300 0.114 0.000 2.006 92 V CB -0.401 31.453 31.823 0.052 0.000 2.469 92 V HN 0.467 nan 8.190 nan 0.000 0.497 93 R N 3.952 124.430 120.500 -0.035 0.000 2.428 93 R HA 0.808 5.148 4.340 -0.000 0.000 0.294 93 R C -0.571 175.559 176.300 -0.283 0.000 1.000 93 R CA -0.349 55.610 56.100 -0.234 0.000 0.960 93 R CB 1.388 31.486 30.300 -0.337 0.000 1.076 93 R HN 0.739 nan 8.270 nan 0.000 0.475 94 F N 0.184 119.860 119.950 -0.457 0.000 2.617 94 F HA 0.413 4.940 4.527 -0.000 0.000 0.325 94 F C -1.067 174.535 175.800 -0.329 0.000 1.179 94 F CA -1.643 56.121 58.000 -0.393 0.000 0.965 94 F CB 0.433 39.279 39.000 -0.258 0.000 1.232 94 F HN 0.298 nan 8.300 nan 0.000 0.461 95 F N 4.195 124.071 119.950 -0.124 0.000 2.579 95 F HA 0.027 4.554 4.527 0.000 0.000 0.397 95 F C 1.189 176.951 175.800 -0.064 0.000 1.027 95 F CA 0.205 58.119 58.000 -0.143 0.000 1.217 95 F CB 0.218 39.172 39.000 -0.077 0.000 0.986 95 F HN 0.397 nan 8.300 nan 0.000 0.551 96 K N 1.858 122.250 120.400 -0.014 0.000 2.187 96 K HA 0.147 4.467 4.320 -0.000 0.000 0.247 96 K C 0.493 177.160 176.600 0.113 0.000 1.019 96 K CA 0.350 56.674 56.287 0.061 0.000 0.893 96 K CB 0.239 32.722 32.500 -0.028 0.000 1.025 96 K HN 0.848 nan 8.250 nan 0.000 0.500 97 S N 1.501 117.259 115.700 0.097 0.000 3.394 97 S HA -0.247 4.223 4.470 -0.000 0.000 0.490 97 S C 0.426 175.063 174.600 0.062 0.000 0.702 97 S CA 0.926 59.161 58.200 0.058 0.000 1.358 97 S CB -1.569 61.641 63.200 0.016 0.000 1.128 97 S HN 1.108 nan 8.310 nan 0.000 0.775 98 N N -0.327 118.413 118.700 0.067 0.000 2.949 98 N HA -0.250 4.490 4.740 -0.000 0.000 0.192 98 N C 0.466 176.041 175.510 0.108 0.000 0.979 98 N CA 2.115 55.198 53.050 0.055 0.000 1.027 98 N CB -2.017 36.470 38.487 -0.001 0.000 0.992 98 N HN 2.209 nan 8.380 nan 0.000 0.567 99 S N -0.314 115.503 115.700 0.194 0.000 3.473 99 S HA -0.287 4.183 4.470 -0.000 0.000 0.339 99 S C 0.826 175.546 174.600 0.200 0.000 1.148 99 S CA 1.819 60.157 58.200 0.229 0.000 0.969 99 S CB -1.609 61.623 63.200 0.052 0.000 0.936 99 S HN 0.709 nan 8.310 nan 0.000 0.530 100 E N -0.107 120.256 120.200 0.271 0.000 2.072 100 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 100 E C 0.096 176.781 176.600 0.142 0.000 0.985 100 E CA 1.288 57.818 56.400 0.216 0.000 0.801 100 E CB 0.120 29.957 29.700 0.227 0.000 0.750 100 E HN 0.709 nan 8.360 nan 0.000 0.452 101 T N 0.425 115.051 114.554 0.120 0.000 0.643 101 T HA -0.130 4.220 4.350 -0.000 0.000 0.764 101 T C -0.243 174.411 174.700 -0.077 0.000 0.990 101 T CA 0.489 62.487 62.100 -0.168 0.000 4.027 101 T CB -1.199 67.332 68.868 -0.561 0.000 2.276 101 T HN 0.420 nan 8.240 nan 0.000 0.395 102 I N 0.000 120.450 120.570 -0.200 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.237 61.300 -0.104 0.000 1.566 102 I CB 0.000 37.798 38.000 -0.337 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494