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 3bbx_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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 A N -0.646 122.173 122.820 -0.001 0.000 1.924 2 A HA 0.383 4.703 4.320 -0.000 0.000 0.211 2 A C 1.402 178.982 177.584 -0.007 0.000 1.198 2 A CA 2.060 54.095 52.037 -0.004 0.000 0.657 2 A CB -0.237 18.762 19.000 -0.002 0.000 0.852 2 A HN 0.892 nan 8.150 nan 0.000 0.454 3 K N -1.602 118.797 120.400 -0.001 0.000 4.104 3 K HA -0.223 4.097 4.320 -0.000 0.000 0.367 3 K C 0.149 176.748 176.600 -0.002 0.000 0.615 3 K CA 1.763 58.050 56.287 0.001 0.000 1.598 3 K CB -2.190 30.309 32.500 -0.001 0.000 1.261 3 K HN 0.525 nan 8.250 nan 0.000 0.503 4 I N 2.731 123.295 120.570 -0.010 0.000 2.907 4 I HA -0.128 4.042 4.170 -0.000 0.000 0.285 4 I C 1.199 177.319 176.117 0.006 0.000 1.189 4 I CA 0.406 61.701 61.300 -0.007 0.000 1.376 4 I CB -0.170 37.825 38.000 -0.007 0.000 1.420 4 I HN 0.227 nan 8.210 nan 0.000 0.544 5 R N 6.011 126.518 120.500 0.012 0.000 2.519 5 R HA 0.401 4.741 4.340 -0.000 0.000 0.244 5 R C 0.553 176.863 176.300 0.018 0.000 1.241 5 R CA -0.720 55.389 56.100 0.015 0.000 1.120 5 R CB 0.757 31.068 30.300 0.019 0.000 1.333 5 R HN 0.526 nan 8.270 nan 0.000 0.587 6 R N -0.127 120.383 120.500 0.016 0.000 2.801 6 R HA -0.073 4.267 4.340 -0.000 0.000 0.273 6 R C -0.047 176.266 176.300 0.021 0.000 1.080 6 R CA 1.281 57.391 56.100 0.017 0.000 1.197 6 R CB 0.175 30.483 30.300 0.014 0.000 1.109 6 R HN 0.899 nan 8.270 nan 0.000 0.535 7 D N -0.782 119.630 120.400 0.021 0.000 2.955 7 D HA -0.266 4.374 4.640 -0.000 0.000 0.205 7 D C -0.685 175.635 176.300 0.032 0.000 1.104 7 D CA 1.690 55.704 54.000 0.023 0.000 1.005 7 D CB -0.556 40.254 40.800 0.017 0.000 1.123 7 D HN 0.547 nan 8.370 nan 0.000 0.407 8 D N 1.242 121.664 120.400 0.036 0.000 2.402 8 D HA -0.061 4.579 4.640 -0.000 0.000 0.268 8 D C -0.251 176.083 176.300 0.058 0.000 1.294 8 D CA 0.468 54.496 54.000 0.047 0.000 0.945 8 D CB 0.327 41.150 40.800 0.037 0.000 1.112 8 D HN 0.311 nan 8.370 nan 0.000 0.517 9 E N 4.033 124.276 120.200 0.072 0.000 2.070 9 E HA 0.144 4.494 4.350 -0.000 0.000 0.282 9 E C 0.005 176.699 176.600 0.156 0.000 1.104 9 E CA -0.426 56.034 56.400 0.101 0.000 0.876 9 E CB 0.824 30.584 29.700 0.099 0.000 1.055 9 E HN 0.332 nan 8.360 nan 0.000 0.401 10 V N 2.249 122.247 119.914 0.139 0.000 3.302 10 V HA 0.631 4.751 4.120 -0.000 0.000 0.304 10 V C -0.162 176.011 176.094 0.133 0.000 1.209 10 V CA -0.821 61.573 62.300 0.157 0.000 1.032 10 V CB 1.643 33.514 31.823 0.079 0.000 1.219 10 V HN 0.429 nan 8.190 nan 0.000 0.469 11 I N -0.032 120.570 120.570 0.054 0.000 2.865 11 I HA 0.468 4.638 4.170 -0.000 0.000 0.302 11 I C -0.321 175.770 176.117 -0.044 0.000 1.140 11 I CA -0.805 60.462 61.300 -0.054 0.000 1.021 11 I CB 2.018 39.874 38.000 -0.241 0.000 1.233 11 I HN 0.503 nan 8.210 nan 0.000 0.427 12 V N 5.343 125.225 119.914 -0.053 0.000 2.555 12 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 12 V C 0.473 176.541 176.094 -0.043 0.000 1.044 12 V CA 0.075 62.352 62.300 -0.037 0.000 1.026 12 V CB 1.286 33.089 31.823 -0.033 0.000 0.981 12 V HN 0.479 nan 8.190 nan 0.000 0.480 13 L N 2.911 124.117 121.223 -0.029 0.000 2.225 13 L HA 0.507 4.847 4.340 -0.000 0.000 0.257 13 L C 1.526 178.385 176.870 -0.019 0.000 1.101 13 L CA 0.045 54.870 54.840 -0.026 0.000 1.073 13 L CB 1.988 44.035 42.059 -0.019 0.000 1.627 13 L HN 0.834 nan 8.230 nan 0.000 0.518 14 T N -0.917 113.628 114.554 -0.015 0.000 12.320 14 T HA -0.248 4.102 4.350 -0.000 0.000 0.419 14 T C 0.234 174.926 174.700 -0.012 0.000 1.443 14 T CA 1.425 63.517 62.100 -0.012 0.000 2.389 14 T CB -1.532 67.331 68.868 -0.009 0.000 2.854 14 T HN 1.186 nan 8.240 nan 0.000 0.830 15 G N -0.190 108.602 108.800 -0.014 0.000 2.325 15 G HA2 0.561 4.521 3.960 -0.000 0.000 0.295 15 G HA3 0.561 4.521 3.960 -0.000 0.000 0.295 15 G C -0.306 174.586 174.900 -0.013 0.000 1.274 15 G CA 0.503 45.595 45.100 -0.013 0.000 0.857 15 G HN 0.760 nan 8.290 nan 0.000 0.499 16 K N -1.754 118.639 120.400 -0.012 0.000 2.679 16 K HA -0.232 4.088 4.320 -0.000 0.000 0.152 16 K C 1.440 178.031 176.600 -0.014 0.000 1.072 16 K CA 2.423 58.703 56.287 -0.011 0.000 0.373 16 K CB -1.658 30.837 32.500 -0.010 0.000 0.710 16 K HN 0.546 nan 8.250 nan 0.000 0.730 17 D N 1.496 121.888 120.400 -0.015 0.000 2.120 17 D HA -0.129 4.511 4.640 -0.000 0.000 0.191 17 D C -0.035 176.251 176.300 -0.023 0.000 0.994 17 D CA 2.155 56.145 54.000 -0.017 0.000 0.838 17 D CB -0.139 40.650 40.800 -0.017 0.000 0.976 17 D HN 0.403 nan 8.370 nan 0.000 0.447 18 K N -2.422 117.962 120.400 -0.027 0.000 2.672 18 K HA -0.181 4.139 4.320 -0.000 0.000 0.595 18 K C 0.681 177.253 176.600 -0.047 0.000 2.575 18 K CA 0.385 56.651 56.287 -0.036 0.000 1.990 18 K CB -0.585 31.896 32.500 -0.030 0.000 2.751 18 K HN 0.485 nan 8.250 nan 0.000 0.150 19 G N 1.063 109.823 108.800 -0.066 0.000 2.280 19 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.282 19 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.282 19 G C 0.066 174.915 174.900 -0.086 0.000 1.000 19 G CA 1.538 46.586 45.100 -0.086 0.000 0.751 19 G HN 0.480 nan 8.290 nan 0.000 0.515 20 K N -0.686 119.672 120.400 -0.070 0.000 2.090 20 K HA 0.573 4.893 4.320 -0.000 0.000 0.249 20 K C 1.806 178.369 176.600 -0.061 0.000 0.995 20 K CA -0.950 55.305 56.287 -0.054 0.000 0.914 20 K CB 0.641 33.121 32.500 -0.032 0.000 1.057 20 K HN 0.174 nan 8.250 nan 0.000 0.462 21 R N 0.883 121.363 120.500 -0.032 0.000 2.150 21 R HA 0.066 4.406 4.340 -0.000 0.000 0.197 21 R C 0.124 176.438 176.300 0.022 0.000 1.084 21 R CA 0.945 57.044 56.100 -0.001 0.000 0.998 21 R CB -0.802 29.513 30.300 0.024 0.000 0.737 21 R HN 0.895 nan 8.270 nan 0.000 0.503 22 G N 1.997 110.815 108.800 0.030 0.000 2.978 22 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.686 22 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.686 22 G C -0.450 174.483 174.900 0.055 0.000 1.288 22 G CA 0.421 45.541 45.100 0.033 0.000 1.026 22 G HN 0.533 nan 8.290 nan 0.000 0.587 23 K N 0.704 121.133 120.400 0.047 0.000 1.857 23 K HA 0.821 5.141 4.320 -0.000 0.000 0.252 23 K C 1.563 178.185 176.600 0.038 0.000 0.924 23 K CA -0.168 56.151 56.287 0.053 0.000 0.788 23 K CB 0.287 32.818 32.500 0.053 0.000 1.861 23 K HN 1.311 nan 8.250 nan 0.000 0.658 24 V N -0.437 119.498 119.914 0.034 0.000 0.657 24 V HA -0.517 3.603 4.120 -0.000 0.000 0.092 24 V C 0.346 176.455 176.094 0.023 0.000 1.253 24 V CA 2.791 65.106 62.300 0.026 0.000 3.207 24 V CB -2.562 29.273 31.823 0.020 0.000 0.436 24 V HN 1.061 nan 8.190 nan 0.000 0.427 25 K N -1.669 118.744 120.400 0.021 0.000 1.112 25 K HA -0.221 4.099 4.320 -0.000 0.000 0.821 25 K C 0.030 176.639 176.600 0.015 0.000 2.067 25 K CA 1.009 57.306 56.287 0.017 0.000 1.411 25 K CB -0.905 31.606 32.500 0.018 0.000 2.656 25 K HN 0.719 nan 8.250 nan 0.000 0.237 26 N N -0.617 118.090 118.700 0.013 0.000 2.381 26 N HA 0.155 4.895 4.740 -0.000 0.000 0.257 26 N C -1.193 174.323 175.510 0.010 0.000 1.409 26 N CA -0.012 53.045 53.050 0.011 0.000 0.836 26 N CB 1.177 39.671 38.487 0.011 0.000 1.384 26 N HN 0.427 nan 8.380 nan 0.000 0.490 27 V N 0.883 120.803 119.914 0.010 0.000 3.178 27 V HA 0.250 4.370 4.120 -0.000 0.000 0.306 27 V C -0.167 175.932 176.094 0.008 0.000 1.107 27 V CA 0.582 62.887 62.300 0.008 0.000 1.195 27 V CB 0.495 32.322 31.823 0.007 0.000 0.993 27 V HN 0.201 nan 8.190 nan 0.000 0.493 28 L N 3.372 124.599 121.223 0.006 0.000 2.479 28 L HA 0.436 4.776 4.340 -0.000 0.000 0.255 28 L C -0.001 176.871 176.870 0.005 0.000 1.026 28 L CA -0.591 54.253 54.840 0.006 0.000 0.842 28 L CB 2.285 44.348 42.059 0.006 0.000 1.444 28 L HN 0.493 nan 8.230 nan 0.000 0.409 29 S N 0.635 116.338 115.700 0.005 0.000 2.589 29 S HA 0.078 4.548 4.470 -0.000 0.000 0.306 29 S C 0.653 175.255 174.600 0.003 0.000 1.221 29 S CA 0.369 58.571 58.200 0.004 0.000 1.159 29 S CB -0.020 63.182 63.200 0.004 0.000 0.990 29 S HN 0.715 nan 8.310 nan 0.000 0.514 30 S N 0.514 116.216 115.700 0.003 0.000 3.361 30 S HA -0.133 4.337 4.470 -0.000 0.000 0.288 30 S C 0.824 175.426 174.600 0.003 0.000 1.269 30 S CA 0.755 58.956 58.200 0.002 0.000 0.976 30 S CB -1.523 61.678 63.200 0.002 0.000 1.162 30 S HN 1.033 nan 8.310 nan 0.000 0.643 31 G N 0.936 109.738 108.800 0.004 0.000 2.940 31 G HA2 0.678 4.638 3.960 -0.000 0.000 0.164 31 G HA3 0.678 4.638 3.960 -0.000 0.000 0.164 31 G C -0.568 174.334 174.900 0.005 0.000 1.326 31 G CA -0.410 44.693 45.100 0.004 0.000 1.020 31 G HN 0.522 nan 8.290 nan 0.000 0.586 32 K N -0.960 119.444 120.400 0.006 0.000 2.324 32 K HA 0.570 4.889 4.320 -0.000 0.000 0.253 32 K C -0.926 175.678 176.600 0.007 0.000 0.932 32 K CA -0.794 55.497 56.287 0.006 0.000 0.799 32 K CB 2.374 34.878 32.500 0.007 0.000 1.154 32 K HN 0.283 nan 8.250 nan 0.000 0.425 33 V N 2.522 122.441 119.914 0.007 0.000 2.222 33 V HA 0.154 4.274 4.120 -0.000 0.000 0.253 33 V C 1.299 177.398 176.094 0.008 0.000 1.210 33 V CA -0.514 61.790 62.300 0.008 0.000 1.079 33 V CB -1.138 30.689 31.823 0.007 0.000 1.265 33 V HN 0.855 nan 8.190 nan 0.000 0.494 34 I N 2.049 122.625 120.570 0.009 0.000 2.179 34 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 34 I C 1.767 177.889 176.117 0.009 0.000 1.088 34 I CA 1.024 62.329 61.300 0.009 0.000 1.357 34 I CB -0.312 37.694 38.000 0.010 0.000 1.051 34 I HN 0.542 nan 8.210 nan 0.000 0.409 35 V N -0.214 119.707 119.914 0.012 0.000 0.690 35 V HA -0.430 3.690 4.120 -0.000 0.000 0.092 35 V C 1.032 177.134 176.094 0.013 0.000 0.779 35 V CA 1.873 64.182 62.300 0.015 0.000 3.099 35 V CB -1.006 30.825 31.823 0.013 0.000 0.188 35 V HN 0.593 nan 8.190 nan 0.000 0.084 36 E N -0.044 120.163 120.200 0.012 0.000 2.640 36 E HA 0.171 4.521 4.350 -0.000 0.000 0.197 36 E C 1.355 177.958 176.600 0.004 0.000 0.925 36 E CA 0.788 57.194 56.400 0.009 0.000 1.604 36 E CB 0.884 30.592 29.700 0.013 0.000 1.769 36 E HN 0.981 nan 8.360 nan 0.000 0.965 37 G N 2.271 111.073 108.800 0.003 0.000 3.496 37 G HA2 0.392 4.352 3.960 -0.000 0.000 0.273 37 G HA3 0.392 4.352 3.960 -0.000 0.000 0.273 37 G C 0.344 175.241 174.900 -0.005 0.000 1.279 37 G CA -0.042 45.057 45.100 -0.003 0.000 1.041 37 G HN 0.025 nan 8.290 nan 0.000 0.539 38 I N 0.037 120.605 120.570 -0.003 0.000 2.560 38 I HA 0.392 4.562 4.170 -0.000 0.000 0.278 38 I C -1.008 175.106 176.117 -0.004 0.000 1.089 38 I CA -0.780 60.517 61.300 -0.004 0.000 1.086 38 I CB 1.511 39.509 38.000 -0.003 0.000 1.202 38 I HN 0.003 nan 8.210 nan 0.000 0.471 39 N N 5.698 124.394 118.700 -0.007 0.000 5.121 39 N HA 0.139 4.879 4.740 -0.000 0.000 0.158 39 N C -2.308 173.195 175.510 -0.012 0.000 1.033 39 N CA -0.522 52.523 53.050 -0.009 0.000 1.122 39 N CB 2.183 40.664 38.487 -0.010 0.000 1.541 39 N HN 0.401 nan 8.380 nan 0.000 0.993 40 L N 3.438 124.653 121.223 -0.013 0.000 2.344 40 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 40 L C 0.106 176.963 176.870 -0.021 0.000 1.035 40 L CA -0.374 54.457 54.840 -0.014 0.000 0.807 40 L CB 1.736 43.788 42.059 -0.011 0.000 1.237 40 L HN 0.402 nan 8.230 nan 0.000 0.442 41 V N 5.364 125.265 119.914 -0.023 0.000 2.493 41 V HA -0.010 4.110 4.120 -0.000 0.000 0.292 41 V C 0.540 176.614 176.094 -0.034 0.000 1.016 41 V CA 0.559 62.841 62.300 -0.031 0.000 1.097 41 V CB 0.537 32.344 31.823 -0.027 0.000 0.947 41 V HN 0.979 nan 8.190 nan 0.000 0.479 42 K N 4.845 125.215 120.400 -0.051 0.000 4.493 42 K HA 0.683 5.003 4.320 -0.000 0.000 0.206 42 K C -0.408 176.159 176.600 -0.054 0.000 1.105 42 K CA -0.284 55.975 56.287 -0.047 0.000 1.928 42 K CB 0.275 32.746 32.500 -0.048 0.000 2.779 42 K HN 0.801 nan 8.250 nan 0.000 0.614 43 K N -0.424 119.930 120.400 -0.077 0.000 2.894 43 K HA 0.267 4.587 4.320 -0.000 0.000 0.293 43 K C -2.120 174.502 176.600 0.037 0.000 1.091 43 K CA -0.539 55.718 56.287 -0.050 0.000 0.865 43 K CB 0.347 32.849 32.500 0.003 0.000 1.441 43 K HN 0.554 nan 8.250 nan 0.000 0.361 44 H N 0.568 119.639 119.070 0.000 0.000 2.851 44 H HA 0.344 4.900 4.556 -0.000 0.000 0.372 44 H C -0.426 174.903 175.328 0.000 0.000 1.158 44 H CA -1.147 54.901 56.048 0.000 0.000 1.159 44 H CB 2.255 32.017 29.762 0.000 0.000 1.757 44 H HN 0.686 nan 8.280 nan 0.000 0.546 45 Q N 1.253 121.119 119.800 0.109 0.000 2.997 45 Q HA 0.297 4.637 4.340 -0.000 0.000 0.214 45 Q C -0.290 175.734 176.000 0.040 0.000 1.153 45 Q CA -0.676 55.158 55.803 0.052 0.000 0.478 45 Q CB 0.617 29.368 28.738 0.022 0.000 5.352 45 Q HN 0.305 nan 8.270 nan 0.000 0.337 46 K N 0.867 121.276 120.400 0.015 0.000 3.163 46 K HA 0.273 4.593 4.320 -0.000 0.000 0.186 46 K C -2.169 174.426 176.600 -0.009 0.000 1.111 46 K CA -1.443 54.849 56.287 0.008 0.000 0.918 46 K CB 0.963 33.468 32.500 0.009 0.000 1.059 46 K HN 0.244 nan 8.250 nan 0.000 0.558 47 P HA -0.196 nan 4.420 nan 0.000 0.214 47 P C 0.275 177.559 177.300 -0.027 0.000 1.172 47 P CA 0.951 64.029 63.100 -0.038 0.000 0.925 47 P CB 0.114 31.770 31.700 -0.073 0.000 0.793 48 V N 2.360 122.258 119.914 -0.027 0.000 2.500 48 V HA -0.004 4.116 4.120 -0.000 0.000 0.267 48 V C -1.846 174.241 176.094 -0.010 0.000 0.977 48 V CA -0.820 61.469 62.300 -0.018 0.000 1.151 48 V CB -1.261 30.553 31.823 -0.015 0.000 1.013 48 V HN 0.219 nan 8.190 nan 0.000 0.467 49 P HA 0.465 nan 4.420 nan 0.000 0.273 49 P C -0.192 177.105 177.300 -0.005 0.000 1.319 49 P CA 0.538 63.635 63.100 -0.006 0.000 0.885 49 P CB 1.096 32.793 31.700 -0.006 0.000 1.015 50 A N 3.314 126.132 122.820 -0.003 0.000 2.457 50 A HA 0.236 4.556 4.320 -0.000 0.000 0.305 50 A C 0.598 178.182 177.584 -0.000 0.000 1.110 50 A CA -0.566 51.470 52.037 -0.002 0.000 0.616 50 A CB -0.244 18.755 19.000 -0.003 0.000 1.371 50 A HN 0.404 nan 8.150 nan 0.000 0.525 51 L N 0.371 121.594 121.223 0.001 0.000 1.994 51 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 51 L C 0.561 177.433 176.870 0.003 0.000 1.071 51 L CA 1.756 56.597 54.840 0.002 0.000 0.745 51 L CB -0.297 41.763 42.059 0.002 0.000 0.892 51 L HN 0.704 nan 8.230 nan 0.000 0.431 52 N N 2.444 121.146 118.700 0.003 0.000 3.027 52 N HA -0.017 4.723 4.740 -0.000 0.000 0.309 52 N C -0.731 174.783 175.510 0.006 0.000 1.222 52 N CA 0.232 53.285 53.050 0.005 0.000 1.187 52 N CB -0.151 38.340 38.487 0.006 0.000 1.458 52 N HN 0.522 nan 8.380 nan 0.000 0.535 53 Q N 1.064 120.868 119.800 0.007 0.000 2.324 53 Q HA 0.166 4.506 4.340 -0.000 0.000 0.257 53 Q C -1.652 174.357 176.000 0.016 0.000 1.080 53 Q CA -1.057 54.751 55.803 0.008 0.000 0.907 53 Q CB 1.004 29.746 28.738 0.007 0.000 1.274 53 Q HN 0.346 nan 8.270 nan 0.000 0.434 54 P HA 0.447 nan 4.420 nan 0.000 0.261 54 P C 0.182 177.514 177.300 0.053 0.000 1.243 54 P CA 0.332 63.453 63.100 0.036 0.000 0.753 54 P CB 0.838 32.564 31.700 0.043 0.000 1.644 55 G N -2.774 106.082 108.800 0.094 0.000 2.491 55 G HA2 0.405 4.365 3.960 -0.000 0.000 0.183 55 G HA3 0.405 4.365 3.960 -0.000 0.000 0.183 55 G C -0.435 174.603 174.900 0.230 0.000 1.221 55 G CA 0.511 45.692 45.100 0.134 0.000 0.996 55 G HN 0.713 nan 8.290 nan 0.000 0.474 56 G N -1.032 107.799 108.800 0.052 0.000 3.698 56 G HA2 0.138 4.098 3.960 -0.000 0.000 0.222 56 G HA3 0.138 4.098 3.960 -0.000 0.000 0.222 56 G C 1.047 175.717 174.900 -0.382 0.000 0.908 56 G CA 0.645 45.639 45.100 -0.176 0.000 1.077 56 G HN 1.335 nan 8.290 nan 0.000 0.709 57 I N 0.794 121.257 120.570 -0.178 0.000 2.761 57 I HA -0.032 4.138 4.170 -0.000 0.000 0.266 57 I C 0.279 176.320 176.117 -0.127 0.000 1.239 57 I CA 1.122 62.339 61.300 -0.139 0.000 1.451 57 I CB 0.104 38.068 38.000 -0.060 0.000 1.096 57 I HN 0.019 nan 8.210 nan 0.000 0.465 58 V N 1.754 121.591 119.914 -0.127 0.000 2.581 58 V HA 0.360 4.480 4.120 -0.000 0.000 0.303 58 V C 0.156 176.193 176.094 -0.094 0.000 1.041 58 V CA -0.926 61.322 62.300 -0.087 0.000 0.907 58 V CB 1.461 33.253 31.823 -0.053 0.000 0.994 58 V HN 0.271 nan 8.190 nan 0.000 0.442 59 E N 1.807 121.968 120.200 -0.065 0.000 8.683 59 E HA -0.184 4.165 4.350 -0.000 0.000 0.467 59 E C -0.629 175.933 176.600 -0.063 0.000 1.143 59 E CA 0.738 57.108 56.400 -0.050 0.000 1.985 59 E CB -0.038 29.642 29.700 -0.033 0.000 1.008 59 E HN 0.769 nan 8.360 nan 0.000 0.308 60 K N 0.412 120.792 120.400 -0.033 0.000 4.520 60 K HA 0.121 4.441 4.320 -0.000 0.000 0.580 60 K C -1.744 174.853 176.600 -0.005 0.000 0.983 60 K CA 0.163 56.439 56.287 -0.019 0.000 0.898 60 K CB 0.126 32.607 32.500 -0.031 0.000 1.717 60 K HN 0.534 nan 8.250 nan 0.000 0.761 61 E N 0.676 120.880 120.200 0.005 0.000 2.299 61 E HA 0.789 5.139 4.350 -0.000 0.000 0.260 61 E C -1.359 175.244 176.600 0.004 0.000 0.944 61 E CA -0.613 55.791 56.400 0.006 0.000 0.815 61 E CB 1.972 31.678 29.700 0.011 0.000 1.252 61 E HN 0.673 nan 8.360 nan 0.000 0.418 62 A N 1.557 124.379 122.820 0.004 0.000 2.984 62 A HA 0.598 4.918 4.320 -0.000 0.000 0.320 62 A C 0.664 178.250 177.584 0.003 0.000 1.142 62 A CA 0.068 52.106 52.037 0.002 0.000 0.772 62 A CB 0.135 19.134 19.000 -0.001 0.000 1.195 62 A HN 0.846 nan 8.150 nan 0.000 0.459 63 A N 2.335 125.158 122.820 0.005 0.000 2.182 63 A HA -0.015 4.305 4.320 -0.000 0.000 0.235 63 A C 1.227 178.812 177.584 0.003 0.000 1.757 63 A CA 1.756 53.796 52.037 0.005 0.000 0.923 63 A CB -0.842 18.161 19.000 0.005 0.000 0.784 63 A HN 1.936 nan 8.150 nan 0.000 0.514 64 I N -2.507 118.064 120.570 0.002 0.000 8.987 64 I HA -0.144 4.026 4.170 -0.000 0.000 0.126 64 I C -0.249 175.868 176.117 0.001 0.000 1.864 64 I CA 0.342 61.642 61.300 0.000 0.000 2.042 64 I CB -0.703 37.296 38.000 -0.001 0.000 3.930 64 I HN 0.757 nan 8.210 nan 0.000 0.170 65 Q N 5.875 125.675 119.800 -0.000 0.000 2.432 65 Q HA 0.144 4.484 4.340 -0.000 0.000 0.264 65 Q C 1.405 177.405 176.000 -0.000 0.000 1.035 65 Q CA 0.179 55.982 55.803 -0.001 0.000 0.908 65 Q CB 0.376 29.113 28.738 -0.001 0.000 1.280 65 Q HN 0.587 nan 8.270 nan 0.000 0.455 66 V N -0.291 119.623 119.914 -0.000 0.000 2.828 66 V HA -0.165 3.955 4.120 -0.000 0.000 0.260 66 V C 0.905 176.998 176.094 -0.002 0.000 1.101 66 V CA 1.156 63.456 62.300 -0.000 0.000 1.123 66 V CB -0.685 31.137 31.823 -0.001 0.000 0.704 66 V HN 0.500 nan 8.190 nan 0.000 0.493 67 S N 1.946 117.644 115.700 -0.003 0.000 3.944 67 S HA 0.163 4.633 4.470 -0.000 0.000 0.215 67 S C 0.279 174.877 174.600 -0.004 0.000 1.220 67 S CA 0.119 58.317 58.200 -0.003 0.000 0.950 67 S CB -1.086 62.112 63.200 -0.004 0.000 1.615 67 S HN 0.746 nan 8.310 nan 0.000 0.466 68 N N -0.101 118.597 118.700 -0.002 0.000 2.531 68 N HA 0.376 5.116 4.740 -0.000 0.000 0.290 68 N C -0.627 174.884 175.510 0.001 0.000 1.257 68 N CA -0.983 52.066 53.050 -0.002 0.000 0.863 68 N CB 1.156 39.644 38.487 0.002 0.000 1.320 68 N HN 0.056 nan 8.380 nan 0.000 0.538 69 V N 2.183 122.095 119.914 -0.003 0.000 2.486 69 V HA -0.021 4.099 4.120 -0.000 0.000 0.290 69 V C 0.711 176.831 176.094 0.042 0.000 0.991 69 V CA -0.031 62.272 62.300 0.004 0.000 1.142 69 V CB -0.565 31.236 31.823 -0.036 0.000 0.926 69 V HN 0.720 nan 8.190 nan 0.000 0.472 70 A N 6.558 129.401 122.820 0.037 0.000 2.613 70 A HA 0.062 4.382 4.320 -0.000 0.000 0.230 70 A C 1.689 179.325 177.584 0.088 0.000 1.051 70 A CA 0.208 52.261 52.037 0.026 0.000 0.754 70 A CB -0.111 18.888 19.000 -0.001 0.000 0.979 70 A HN 0.934 nan 8.150 nan 0.000 0.510 71 I N 2.001 122.594 120.570 0.037 0.000 2.500 71 I HA -0.348 3.822 4.170 -0.000 0.000 0.236 71 I C 0.921 177.196 176.117 0.263 0.000 0.933 71 I CA 3.106 64.461 61.300 0.092 0.000 1.250 71 I CB -0.886 37.081 38.000 -0.056 0.000 0.957 71 I HN 1.672 nan 8.210 nan 0.000 0.405 72 F N 0.378 120.356 119.950 0.047 0.000 2.114 72 F HA -0.293 4.234 4.527 -0.000 0.000 0.482 72 F C 0.120 175.988 175.800 0.114 0.000 1.246 72 F CA 0.865 58.910 58.000 0.075 0.000 1.550 72 F CB -1.519 37.506 39.000 0.042 0.000 2.476 72 F HN 0.323 nan 8.300 nan 0.000 0.725 73 N N 3.811 122.330 118.700 -0.302 0.000 2.724 73 N HA 0.452 5.192 4.740 -0.000 0.000 0.226 73 N C 1.574 176.900 175.510 -0.306 0.000 1.030 73 N CA 1.435 54.239 53.050 -0.411 0.000 1.038 73 N CB -0.411 38.008 38.487 -0.114 0.000 1.475 73 N HN 0.749 nan 8.380 nan 0.000 0.472 74 A N 0.399 123.215 122.820 -0.006 0.000 1.864 74 A HA 0.596 4.915 4.320 -0.000 0.000 0.213 74 A C 1.842 179.583 177.584 0.262 0.000 1.266 74 A CA 1.500 53.594 52.037 0.095 0.000 0.612 74 A CB -0.981 18.064 19.000 0.074 0.000 0.940 74 A HN 0.305 nan 8.150 nan 0.000 0.463 75 A N -1.502 121.486 122.820 0.281 0.000 2.383 75 A HA 0.531 4.851 4.320 -0.000 0.000 0.225 75 A C 1.222 178.977 177.584 0.285 0.000 1.946 75 A CA 1.824 54.006 52.037 0.241 0.000 0.739 75 A CB -0.600 18.478 19.000 0.129 0.000 1.405 75 A HN 1.034 nan 8.150 nan 0.000 0.548 76 T N -6.101 108.583 114.554 0.218 0.000 2.626 76 T HA 0.523 4.873 4.350 -0.000 0.000 0.299 76 T C 1.302 176.106 174.700 0.173 0.000 1.181 76 T CA 0.559 62.723 62.100 0.108 0.000 1.053 76 T CB 0.460 69.300 68.868 -0.048 0.000 1.566 76 T HN 1.945 nan 8.240 nan 0.000 0.486 77 G N 1.455 110.315 108.800 0.101 0.000 2.850 77 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.353 77 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.353 77 G C 0.155 175.118 174.900 0.106 0.000 0.983 77 G CA 1.494 46.646 45.100 0.086 0.000 0.832 77 G HN 1.482 nan 8.290 nan 0.000 0.889 78 K N -0.492 119.959 120.400 0.085 0.000 4.326 78 K HA -0.028 4.292 4.320 -0.000 0.000 0.299 78 K C 0.657 177.285 176.600 0.045 0.000 1.005 78 K CA 1.042 57.379 56.287 0.083 0.000 0.935 78 K CB -1.847 30.728 32.500 0.125 0.000 1.551 78 K HN 1.936 nan 8.250 nan 0.000 0.438 79 A N 2.059 124.896 122.820 0.029 0.000 2.609 79 A HA -0.069 4.251 4.320 -0.000 0.000 0.232 79 A C 0.991 178.571 177.584 -0.008 0.000 1.041 79 A CA 0.913 52.951 52.037 0.002 0.000 0.753 79 A CB 0.173 19.178 19.000 0.009 0.000 0.966 79 A HN 0.422 nan 8.150 nan 0.000 0.510 80 D N 1.444 121.809 120.400 -0.057 0.000 2.342 80 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 80 D C 0.027 176.337 176.300 0.017 0.000 1.101 80 D CA 0.033 53.991 54.000 -0.069 0.000 0.837 80 D CB 0.035 40.696 40.800 -0.233 0.000 0.938 80 D HN 0.386 nan 8.370 nan 0.000 0.508 81 R N 0.874 121.378 120.500 0.006 0.000 3.572 81 R HA 0.218 4.558 4.340 -0.000 0.000 0.186 81 R C -0.536 175.746 176.300 -0.030 0.000 1.727 81 R CA 0.127 56.225 56.100 -0.004 0.000 1.267 81 R CB -0.648 29.644 30.300 -0.012 0.000 1.318 81 R HN -0.084 nan 8.270 nan 0.000 0.718 82 V N -1.101 118.795 119.914 -0.030 0.000 3.204 82 V HA 0.710 4.830 4.120 -0.000 0.000 0.298 82 V C 0.078 176.117 176.094 -0.092 0.000 1.328 82 V CA -1.240 60.928 62.300 -0.219 0.000 1.035 82 V CB 2.549 34.015 31.823 -0.595 0.000 1.095 82 V HN 0.480 nan 8.190 nan 0.000 0.442 83 G N 0.334 109.025 108.800 -0.181 0.000 2.609 83 G HA2 0.640 4.600 3.960 -0.000 0.000 0.308 83 G HA3 0.640 4.600 3.960 -0.000 0.000 0.308 83 G C -1.168 173.878 174.900 0.243 0.000 1.369 83 G CA -0.412 44.744 45.100 0.094 0.000 0.958 83 G HN 0.415 nan 8.290 nan 0.000 0.499 84 F N 2.406 122.630 119.950 0.455 0.000 2.050 84 F HA 0.705 5.232 4.527 -0.000 0.000 0.251 84 F C 0.835 176.785 175.800 0.251 0.000 1.053 84 F CA -0.063 58.256 58.000 0.531 0.000 1.191 84 F CB 0.737 39.949 39.000 0.353 0.000 1.806 84 F HN 0.595 nan 8.300 nan 0.000 0.529 85 R N -0.560 119.721 120.500 -0.365 0.000 2.709 85 R HA 0.186 4.526 4.340 -0.000 0.000 0.270 85 R C -0.743 175.570 176.300 0.022 0.000 1.038 85 R CA -0.791 55.220 56.100 -0.148 0.000 0.872 85 R CB -0.613 29.682 30.300 -0.007 0.000 1.259 85 R HN 0.644 nan 8.270 nan 0.000 0.473 86 F N -1.104 118.821 119.950 -0.040 0.000 3.099 86 F HA -0.263 4.264 4.527 -0.000 0.000 0.276 86 F C 0.417 176.287 175.800 0.116 0.000 0.914 86 F CA 1.954 59.966 58.000 0.019 0.000 0.948 86 F CB -0.839 38.148 39.000 -0.022 0.000 0.983 86 F HN 0.715 nan 8.300 nan 0.000 0.638 87 E N 0.676 121.053 120.200 0.295 0.000 2.277 87 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 87 E C 0.115 176.815 176.600 0.168 0.000 0.901 87 E CA -0.413 56.169 56.400 0.302 0.000 0.782 87 E CB 1.386 31.363 29.700 0.461 0.000 1.228 87 E HN 0.151 nan 8.360 nan 0.000 0.424 88 D N 0.949 121.415 120.400 0.110 0.000 4.121 88 D HA -0.209 4.431 4.640 -0.000 0.000 0.291 88 D C 0.388 176.717 176.300 0.047 0.000 2.247 88 D CA 1.192 55.231 54.000 0.066 0.000 1.125 88 D CB -0.887 39.949 40.800 0.060 0.000 1.032 88 D HN 0.733 nan 8.370 nan 0.000 1.224 89 G N -0.898 107.919 108.800 0.028 0.000 2.453 89 G HA2 0.091 4.051 3.960 -0.000 0.000 0.184 89 G HA3 0.091 4.051 3.960 -0.000 0.000 0.184 89 G C 1.167 176.069 174.900 0.004 0.000 1.342 89 G CA 0.807 45.912 45.100 0.009 0.000 0.771 89 G HN 0.512 nan 8.290 nan 0.000 0.956 90 K N 0.755 121.162 120.400 0.013 0.000 2.017 90 K HA 0.397 4.717 4.320 -0.000 0.000 0.207 90 K C 1.070 177.680 176.600 0.017 0.000 1.035 90 K CA 0.527 56.821 56.287 0.011 0.000 0.947 90 K CB -0.001 32.508 32.500 0.014 0.000 0.749 90 K HN 0.102 nan 8.250 nan 0.000 0.443 91 K N -0.271 120.146 120.400 0.030 0.000 2.400 91 K HA 0.498 4.818 4.320 -0.000 0.000 0.249 91 K C -0.682 175.963 176.600 0.076 0.000 1.069 91 K CA -0.703 55.612 56.287 0.046 0.000 0.965 91 K CB 1.945 34.473 32.500 0.047 0.000 1.365 91 K HN -0.038 nan 8.250 nan 0.000 0.539 92 V N 1.854 121.836 119.914 0.112 0.000 5.734 92 V HA 0.058 4.178 4.120 -0.000 0.000 0.906 92 V C -1.620 174.623 176.094 0.249 0.000 2.533 92 V CA -0.358 62.062 62.300 0.201 0.000 4.566 92 V CB -0.059 31.894 31.823 0.217 0.000 0.488 92 V HN 0.640 nan 8.190 nan 0.000 0.663 93 R N 0.292 120.887 120.500 0.159 0.000 2.547 93 R HA 0.143 4.483 4.340 -0.000 0.000 0.269 93 R C -0.028 176.421 176.300 0.248 0.000 0.968 93 R CA 0.993 57.197 56.100 0.173 0.000 1.101 93 R CB -0.045 30.322 30.300 0.113 0.000 0.898 93 R HN 0.478 nan 8.270 nan 0.000 0.416 94 F N 0.331 120.382 119.950 0.169 0.000 2.929 94 F HA 0.678 5.205 4.527 -0.000 0.000 0.150 94 F C -0.038 175.956 175.800 0.324 0.000 1.482 94 F CA -0.347 57.792 58.000 0.232 0.000 0.962 94 F CB 0.617 39.756 39.000 0.230 0.000 2.000 94 F HN 0.343 nan 8.300 nan 0.000 0.408 95 F N -0.506 119.682 119.950 0.395 0.000 3.394 95 F HA 0.173 4.700 4.527 -0.000 0.000 0.329 95 F C -1.192 174.793 175.800 0.307 0.000 1.063 95 F CA -1.351 56.757 58.000 0.180 0.000 0.832 95 F CB 0.507 39.452 39.000 -0.092 0.000 1.530 95 F HN 0.315 nan 8.300 nan 0.000 0.459 96 K N 0.266 120.843 120.400 0.294 0.000 2.580 96 K HA 0.051 4.371 4.320 -0.000 0.000 0.278 96 K C 0.567 177.344 176.600 0.295 0.000 0.960 96 K CA 0.677 57.103 56.287 0.231 0.000 0.988 96 K CB 0.250 32.895 32.500 0.242 0.000 0.887 96 K HN 0.512 nan 8.250 nan 0.000 0.509 97 S N 0.540 116.354 115.700 0.192 0.000 2.727 97 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 97 S C 1.268 175.966 174.600 0.164 0.000 0.963 97 S CA 0.462 58.763 58.200 0.170 0.000 0.950 97 S CB -0.655 62.600 63.200 0.092 0.000 0.779 97 S HN 0.732 nan 8.310 nan 0.000 0.532 98 N N 0.944 119.750 118.700 0.177 0.000 2.176 98 N HA -0.056 4.684 4.740 -0.000 0.000 0.187 98 N C 1.285 176.874 175.510 0.132 0.000 1.043 98 N CA 1.558 54.687 53.050 0.132 0.000 0.851 98 N CB -0.162 38.393 38.487 0.113 0.000 1.018 98 N HN 0.537 nan 8.380 nan 0.000 0.436 99 S N -0.791 114.996 115.700 0.144 0.000 4.337 99 S HA 0.390 4.860 4.470 -0.000 0.000 0.207 99 S C 0.265 174.975 174.600 0.183 0.000 1.031 99 S CA -0.634 57.631 58.200 0.108 0.000 1.792 99 S CB 0.943 64.148 63.200 0.008 0.000 0.767 99 S HN 0.401 nan 8.310 nan 0.000 0.736 100 E N -0.087 120.110 120.200 -0.005 0.000 2.504 100 E HA 0.403 4.753 4.350 -0.000 0.000 0.235 100 E C -0.828 175.328 176.600 -0.740 0.000 0.827 100 E CA -0.980 55.250 56.400 -0.283 0.000 0.903 100 E CB -0.089 29.589 29.700 -0.037 0.000 1.622 100 E HN 0.519 nan 8.360 nan 0.000 0.392 101 T N 0.337 114.234 114.554 -1.095 0.000 2.923 101 T HA 0.146 4.496 4.350 -0.000 0.000 0.309 101 T C -0.223 174.093 174.700 -0.639 0.000 1.059 101 T CA 0.658 62.237 62.100 -0.868 0.000 1.133 101 T CB -0.355 67.852 68.868 -1.101 0.000 1.053 101 T HN 0.320 nan 8.240 nan 0.000 0.530 102 I N 0.000 120.147 120.570 -0.705 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 60.717 61.300 -0.971 0.000 1.566 102 I CB 0.000 37.015 38.000 -1.642 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494