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 1ebw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.751 120.560 119.800 0.015 0.000 2.341 2 Q HA 0.630 4.972 4.340 0.003 0.000 0.268 2 Q C -1.060 174.949 176.000 0.015 0.000 1.013 2 Q CA -0.628 55.181 55.803 0.011 0.000 0.798 2 Q CB 1.019 29.768 28.738 0.019 0.000 1.253 2 Q HN 0.368 nan 8.270 nan 0.000 0.457 3 I N 3.921 124.493 120.570 0.002 0.000 2.339 3 I HA 0.265 4.437 4.170 0.003 0.000 0.290 3 I C 0.611 176.719 176.117 -0.014 0.000 0.994 3 I CA -0.666 60.636 61.300 0.003 0.000 1.191 3 I CB 1.655 39.651 38.000 -0.007 0.000 1.343 3 I HN 0.651 nan 8.210 nan 0.000 0.458 4 T N 3.636 118.191 114.554 0.002 0.000 2.816 4 T HA 0.453 4.805 4.350 0.003 0.000 0.282 4 T C 0.469 175.096 174.700 -0.121 0.000 0.993 4 T CA -0.618 61.441 62.100 -0.068 0.000 0.994 4 T CB 1.351 70.244 68.868 0.041 0.000 1.025 4 T HN 0.480 nan 8.240 nan 0.000 0.529 5 L N -0.144 120.895 121.223 -0.307 0.000 2.965 5 L HA 0.322 4.664 4.340 0.003 0.000 0.254 5 L C 1.130 177.872 176.870 -0.213 0.000 1.220 5 L CA -0.554 54.144 54.840 -0.236 0.000 1.023 5 L CB -0.260 41.652 42.059 -0.245 0.000 1.355 5 L HN 0.774 nan 8.230 nan 0.000 0.545 6 W N 0.624 121.920 121.300 -0.008 0.000 2.374 6 W HA -0.097 4.564 4.660 0.003 0.000 0.288 6 W C 1.033 177.546 176.519 -0.009 0.000 1.218 6 W CA 0.122 57.462 57.345 -0.008 0.000 1.245 6 W CB 0.033 29.490 29.460 -0.006 0.000 1.126 6 W HN 0.201 nan 8.180 nan 0.000 0.545 7 Q N -1.065 118.844 119.800 0.182 0.000 2.496 7 Q HA 0.377 4.719 4.340 0.003 0.000 0.286 7 Q C -0.305 175.723 176.000 0.046 0.000 1.103 7 Q CA -0.976 54.889 55.803 0.103 0.000 0.813 7 Q CB 1.064 29.859 28.738 0.096 0.000 1.444 7 Q HN -0.128 nan 8.270 nan 0.000 0.443 8 R N 2.054 122.572 120.500 0.028 0.000 2.570 8 R HA 0.102 4.443 4.340 0.003 0.000 0.277 8 R C -1.889 174.415 176.300 0.006 0.000 1.039 8 R CA -0.964 55.140 56.100 0.008 0.000 1.065 8 R CB -0.085 30.218 30.300 0.005 0.000 0.964 8 R HN 0.379 nan 8.270 nan 0.000 0.428 9 P HA 0.051 nan 4.420 nan 0.000 0.244 9 P C -0.770 176.527 177.300 -0.005 0.000 1.769 9 P CA 0.233 63.329 63.100 -0.007 0.000 1.102 9 P CB 0.108 31.796 31.700 -0.020 0.000 1.937 10 L N 3.204 124.429 121.223 0.002 0.000 2.312 10 L HA 0.550 4.892 4.340 0.003 0.000 0.281 10 L C 0.878 177.750 176.870 0.003 0.000 1.070 10 L CA -0.835 54.006 54.840 0.001 0.000 0.805 10 L CB 1.599 43.660 42.059 0.004 0.000 1.174 10 L HN 0.126 nan 8.230 nan 0.000 0.434 11 V N -0.968 118.946 119.914 0.001 0.000 3.130 11 V HA 0.601 4.723 4.120 0.003 0.000 0.310 11 V C -0.224 175.873 176.094 0.005 0.000 1.158 11 V CA -0.660 61.643 62.300 0.004 0.000 1.029 11 V CB 1.943 33.767 31.823 0.001 0.000 1.057 11 V HN 0.635 nan 8.190 nan 0.000 0.436 12 T N 3.963 118.522 114.554 0.010 0.000 2.817 12 T HA 0.707 5.059 4.350 0.003 0.000 0.293 12 T C -0.048 174.659 174.700 0.011 0.000 0.964 12 T CA 0.104 62.209 62.100 0.009 0.000 1.085 12 T CB 0.538 69.413 68.868 0.011 0.000 0.921 12 T HN 0.992 nan 8.240 nan 0.000 0.502 13 I N -0.229 120.344 120.570 0.005 0.000 2.785 13 I HA 0.794 4.965 4.170 0.003 0.000 0.302 13 I C -0.813 175.305 176.117 0.002 0.000 1.069 13 I CA -1.210 60.094 61.300 0.006 0.000 1.045 13 I CB 2.150 40.151 38.000 0.001 0.000 1.236 13 I HN 0.221 nan 8.210 nan 0.000 0.429 14 K N 6.105 126.507 120.400 0.003 0.000 2.413 14 K HA 0.617 4.938 4.320 0.003 0.000 0.257 14 K C -2.006 174.590 176.600 -0.007 0.000 0.946 14 K CA -0.599 55.687 56.287 -0.002 0.000 0.823 14 K CB 1.837 34.338 32.500 0.001 0.000 1.109 14 K HN 0.912 nan 8.250 nan 0.000 0.427 15 I N 1.917 122.477 120.570 -0.017 0.000 2.610 15 I HA 0.298 4.469 4.170 0.003 0.000 0.289 15 I C 0.333 176.429 176.117 -0.036 0.000 1.163 15 I CA 0.185 61.469 61.300 -0.026 0.000 1.044 15 I CB 1.630 39.610 38.000 -0.034 0.000 1.251 15 I HN 0.832 nan 8.210 nan 0.000 0.424 16 G N 4.720 113.498 108.800 -0.037 0.000 2.273 16 G HA2 -0.129 3.833 3.960 0.003 0.000 0.280 16 G HA3 -0.129 3.833 3.960 0.003 0.000 0.280 16 G C 1.000 175.882 174.900 -0.029 0.000 1.047 16 G CA 0.424 45.500 45.100 -0.041 0.000 0.869 16 G HN 2.105 nan 8.290 nan 0.000 0.502 17 G N -2.008 106.779 108.800 -0.021 0.000 2.153 17 G HA2 -0.221 3.741 3.960 0.003 0.000 0.252 17 G HA3 -0.221 3.741 3.960 0.003 0.000 0.252 17 G C 0.146 175.036 174.900 -0.016 0.000 0.994 17 G CA 1.246 46.337 45.100 -0.015 0.000 0.698 17 G HN 1.261 nan 8.290 nan 0.000 0.521 18 Q N -0.953 118.836 119.800 -0.019 0.000 2.365 18 Q HA 0.716 5.058 4.340 0.003 0.000 0.269 18 Q C -0.075 175.916 176.000 -0.015 0.000 1.061 18 Q CA -0.871 54.921 55.803 -0.019 0.000 0.816 18 Q CB 2.131 30.854 28.738 -0.025 0.000 1.325 18 Q HN 0.275 nan 8.270 nan 0.000 0.446 19 L N 2.200 123.416 121.223 -0.012 0.000 2.307 19 L HA 0.549 4.891 4.340 0.003 0.000 0.282 19 L C -0.292 176.573 176.870 -0.010 0.000 1.051 19 L CA -0.254 54.581 54.840 -0.008 0.000 0.804 19 L CB 0.875 42.931 42.059 -0.005 0.000 1.197 19 L HN 0.468 nan 8.230 nan 0.000 0.431 20 K N 1.993 122.388 120.400 -0.009 0.000 2.509 20 K HA 0.400 4.722 4.320 0.003 0.000 0.266 20 K C -1.334 175.262 176.600 -0.006 0.000 0.987 20 K CA -0.887 55.394 56.287 -0.010 0.000 0.868 20 K CB 2.811 35.302 32.500 -0.015 0.000 1.421 20 K HN 0.440 nan 8.250 nan 0.000 0.444 21 E N 0.887 121.083 120.200 -0.006 0.000 2.191 21 E HA 0.601 4.953 4.350 0.003 0.000 0.278 21 E C -1.597 175.000 176.600 -0.006 0.000 0.972 21 E CA -0.600 55.797 56.400 -0.004 0.000 0.804 21 E CB 1.472 31.170 29.700 -0.003 0.000 1.110 21 E HN 0.622 nan 8.360 nan 0.000 0.394 22 A N 3.803 126.619 122.820 -0.005 0.000 2.556 22 A HA 0.529 4.851 4.320 0.003 0.000 0.294 22 A C -1.766 175.813 177.584 -0.008 0.000 1.091 22 A CA -0.777 51.255 52.037 -0.008 0.000 0.704 22 A CB 1.356 20.351 19.000 -0.009 0.000 1.300 22 A HN 0.564 nan 8.150 nan 0.000 0.406 23 L N 1.344 122.560 121.223 -0.011 0.000 2.275 23 L HA 0.531 4.872 4.340 0.003 0.000 0.288 23 L C -0.705 176.156 176.870 -0.016 0.000 1.046 23 L CA -0.263 54.569 54.840 -0.013 0.000 0.805 23 L CB 0.764 42.815 42.059 -0.014 0.000 1.193 23 L HN 0.589 nan 8.230 nan 0.000 0.426 24 L N 5.073 126.285 121.223 -0.018 0.000 2.407 24 L HA 0.245 4.587 4.340 0.003 0.000 0.282 24 L C -0.424 176.432 176.870 -0.024 0.000 1.110 24 L CA -0.015 54.812 54.840 -0.022 0.000 0.863 24 L CB 0.248 42.292 42.059 -0.026 0.000 1.207 24 L HN 0.591 nan 8.230 nan 0.000 0.454 25 D N 2.100 122.487 120.400 -0.022 0.000 2.461 25 D HA 0.099 4.741 4.640 0.003 0.000 0.240 25 D C 1.226 177.512 176.300 -0.023 0.000 1.094 25 D CA -0.326 53.660 54.000 -0.024 0.000 0.868 25 D CB 1.495 42.281 40.800 -0.024 0.000 1.062 25 D HN 0.571 nan 8.370 nan 0.000 0.530 26 T N -0.289 114.251 114.554 -0.024 0.000 3.072 26 T HA 0.021 4.373 4.350 0.003 0.000 0.266 26 T C 1.618 176.307 174.700 -0.020 0.000 1.127 26 T CA 0.620 62.708 62.100 -0.019 0.000 1.107 26 T CB 0.127 68.985 68.868 -0.016 0.000 0.910 26 T HN 0.288 nan 8.240 nan 0.000 0.513 27 G N 0.488 109.272 108.800 -0.025 0.000 3.042 27 G HA2 0.520 4.481 3.960 0.003 0.000 0.212 27 G HA3 0.520 4.481 3.960 0.003 0.000 0.212 27 G C 0.412 175.295 174.900 -0.029 0.000 1.166 27 G CA 0.014 45.097 45.100 -0.028 0.000 0.767 27 G HN 0.799 nan 8.290 nan 0.000 0.546 28 A N 0.362 123.166 122.820 -0.026 0.000 2.288 28 A HA 0.550 4.872 4.320 0.003 0.000 0.320 28 A C 0.566 178.140 177.584 -0.018 0.000 1.217 28 A CA -0.472 51.549 52.037 -0.026 0.000 0.840 28 A CB 0.954 19.939 19.000 -0.025 0.000 1.179 28 A HN 0.019 nan 8.150 nan 0.000 0.504 29 D N 0.832 121.222 120.400 -0.017 0.000 2.144 29 D HA -0.036 4.606 4.640 0.003 0.000 0.200 29 D C 0.064 176.363 176.300 -0.001 0.000 0.978 29 D CA 1.537 55.532 54.000 -0.007 0.000 0.833 29 D CB 0.243 41.041 40.800 -0.004 0.000 0.961 29 D HN 0.626 nan 8.370 nan 0.000 0.470 30 D N -0.655 119.744 120.400 -0.002 0.000 2.392 30 D HA 0.283 4.924 4.640 0.003 0.000 0.246 30 D C -0.292 176.011 176.300 0.004 0.000 1.013 30 D CA -0.270 53.734 54.000 0.007 0.000 0.993 30 D CB 1.420 42.228 40.800 0.014 0.000 1.219 30 D HN -0.252 nan 8.370 nan 0.000 0.538 31 T N 0.441 115.002 114.554 0.012 0.000 2.771 31 T HA 0.447 4.798 4.350 0.003 0.000 0.281 31 T C -0.602 174.107 174.700 0.014 0.000 0.982 31 T CA -0.529 61.576 62.100 0.009 0.000 0.978 31 T CB 1.165 70.040 68.868 0.013 0.000 0.930 31 T HN 0.125 nan 8.240 nan 0.000 0.447 32 V N 6.113 126.030 119.914 0.005 0.000 2.686 32 V HA 0.682 4.804 4.120 0.003 0.000 0.306 32 V C -1.425 174.667 176.094 -0.003 0.000 1.065 32 V CA -0.772 61.532 62.300 0.006 0.000 0.894 32 V CB 1.343 33.167 31.823 0.002 0.000 1.004 32 V HN 0.779 nan 8.190 nan 0.000 0.424 33 L N 4.622 125.841 121.223 -0.005 0.000 2.319 33 L HA 0.646 4.988 4.340 0.003 0.000 0.267 33 L C 0.267 177.124 176.870 -0.022 0.000 1.011 33 L CA -0.904 53.925 54.840 -0.017 0.000 0.818 33 L CB 2.067 44.110 42.059 -0.027 0.000 1.316 33 L HN 0.610 nan 8.230 nan 0.000 0.432 34 E N 0.462 120.646 120.200 -0.025 0.000 2.422 34 E HA -0.024 4.328 4.350 0.003 0.000 0.260 34 E C -0.506 176.071 176.600 -0.038 0.000 1.108 34 E CA -0.265 56.118 56.400 -0.028 0.000 0.943 34 E CB 0.458 30.142 29.700 -0.025 0.000 0.961 34 E HN 0.339 nan 8.360 nan 0.000 0.443 35 E N 2.068 122.244 120.200 -0.040 0.000 2.694 35 E HA -0.058 4.294 4.350 0.003 0.000 0.250 35 E C -0.582 175.983 176.600 -0.058 0.000 0.963 35 E CA 0.899 57.267 56.400 -0.053 0.000 0.949 35 E CB 0.023 29.693 29.700 -0.049 0.000 0.911 35 E HN 0.413 nan 8.360 nan 0.000 0.500 36 M N 1.177 120.731 119.600 -0.078 0.000 2.773 36 M HA 0.425 4.906 4.480 0.003 0.000 0.270 36 M C -0.936 175.293 176.300 -0.118 0.000 1.238 36 M CA -0.986 54.262 55.300 -0.086 0.000 0.832 36 M CB 1.707 34.253 32.600 -0.089 0.000 1.672 36 M HN 0.189 nan 8.290 nan 0.000 0.480 37 S N 0.932 116.566 115.700 -0.109 0.000 2.508 37 S HA 0.832 5.303 4.470 0.003 0.000 0.284 37 S C -1.072 173.412 174.600 -0.194 0.000 1.192 37 S CA -0.614 57.515 58.200 -0.118 0.000 1.070 37 S CB 0.409 63.575 63.200 -0.057 0.000 1.004 37 S HN 0.597 nan 8.310 nan 0.000 0.493 38 L N 5.304 126.343 121.223 -0.306 0.000 2.393 38 L HA 0.616 4.958 4.340 0.003 0.000 0.260 38 L C -2.081 174.683 176.870 -0.176 0.000 1.002 38 L CA -2.038 52.555 54.840 -0.412 0.000 0.818 38 L CB 2.484 43.962 42.059 -0.967 0.000 1.369 38 L HN 0.545 nan 8.230 nan 0.000 0.412 39 P HA 0.488 nan 4.420 nan 0.000 0.278 39 P C -0.140 177.292 177.300 0.221 0.000 1.258 39 P CA 0.130 63.282 63.100 0.087 0.000 0.811 39 P CB 1.530 33.257 31.700 0.046 0.000 1.063 40 G N -1.305 107.632 108.800 0.228 0.000 2.655 40 G HA2 0.282 4.243 3.960 0.003 0.000 0.680 40 G HA3 0.282 4.243 3.960 0.003 0.000 0.680 40 G C -0.394 174.671 174.900 0.276 0.000 1.302 40 G CA -0.348 44.893 45.100 0.234 0.000 0.872 40 G HN 0.742 nan 8.290 nan 0.000 0.540 41 R N -0.320 120.258 120.500 0.129 0.000 2.459 41 R HA 0.742 5.084 4.340 0.003 0.000 0.281 41 R C 0.500 176.744 176.300 -0.093 0.000 1.050 41 R CA 0.499 56.588 56.100 -0.019 0.000 1.055 41 R CB 0.595 30.834 30.300 -0.102 0.000 1.045 41 R HN 1.795 nan 8.270 nan 0.000 0.495 42 W N 0.362 121.468 121.300 -0.323 0.000 2.902 42 W HA 0.754 5.415 4.660 0.003 0.000 0.346 42 W C -0.872 175.486 176.519 -0.268 0.000 1.139 42 W CA -1.490 55.539 57.345 -0.526 0.000 1.139 42 W CB 1.367 30.230 29.460 -0.994 0.000 1.439 42 W HN 0.601 nan 8.180 nan 0.000 0.558 43 K N 2.037 122.453 120.400 0.027 0.000 2.378 43 K HA 0.567 4.889 4.320 0.003 0.000 0.252 43 K C -2.822 173.903 176.600 0.207 0.000 0.931 43 K CA -2.013 54.268 56.287 -0.011 0.000 0.794 43 K CB 1.960 34.441 32.500 -0.033 0.000 1.181 43 K HN 0.001 nan 8.250 nan 0.000 0.425 44 P HA 0.224 nan 4.420 nan 0.000 0.271 44 P C -1.552 175.826 177.300 0.130 0.000 1.218 44 P CA -0.307 62.936 63.100 0.238 0.000 0.780 44 P CB 0.742 32.556 31.700 0.190 0.000 0.901 45 K N 1.836 122.307 120.400 0.119 0.000 2.562 45 K HA 0.513 4.835 4.320 0.003 0.000 0.267 45 K C -1.515 175.147 176.600 0.105 0.000 0.938 45 K CA -0.654 55.691 56.287 0.095 0.000 0.840 45 K CB 1.230 33.783 32.500 0.089 0.000 1.390 45 K HN 0.285 nan 8.250 nan 0.000 0.428 46 M N 5.290 124.965 119.600 0.125 0.000 2.227 46 M HA 0.427 4.909 4.480 0.003 0.000 0.335 46 M C -0.412 176.058 176.300 0.284 0.000 1.053 46 M CA -0.709 54.709 55.300 0.196 0.000 0.973 46 M CB 0.813 33.510 32.600 0.161 0.000 1.623 46 M HN 0.576 nan 8.290 nan 0.000 0.434 47 I N -0.068 120.643 120.570 0.235 0.000 2.569 47 I HA 0.972 5.144 4.170 0.003 0.000 0.296 47 I C 0.000 175.987 176.117 -0.216 0.000 1.028 47 I CA -0.806 60.540 61.300 0.076 0.000 1.082 47 I CB 2.214 40.219 38.000 0.007 0.000 1.264 47 I HN 0.629 nan 8.210 nan 0.000 0.429 48 G N 2.545 110.900 108.800 -0.742 0.000 2.448 48 G HA2 0.778 4.740 3.960 0.003 0.000 0.324 48 G HA3 0.778 4.740 3.960 0.003 0.000 0.324 48 G C -0.614 173.928 174.900 -0.598 0.000 1.203 48 G CA -0.528 43.777 45.100 -1.325 0.000 0.954 48 G HN 1.077 nan 8.290 nan 0.000 0.480 49 G N -0.387 108.162 108.800 -0.419 0.000 3.003 49 G HA2 0.467 4.429 3.960 0.003 0.000 0.243 49 G HA3 0.467 4.429 3.960 0.003 0.000 0.243 49 G C -1.203 173.600 174.900 -0.161 0.000 1.176 49 G CA -0.766 44.200 45.100 -0.224 0.000 0.812 49 G HN 0.578 nan 8.290 nan 0.000 0.584 50 I N 1.586 122.097 120.570 -0.098 0.000 2.452 50 I HA 0.447 4.619 4.170 0.003 0.000 0.287 50 I C 1.311 177.398 176.117 -0.050 0.000 1.079 50 I CA 1.796 63.059 61.300 -0.062 0.000 1.387 50 I CB 0.825 38.798 38.000 -0.044 0.000 1.404 50 I HN 1.173 nan 8.210 nan 0.000 0.522 51 G N 3.313 112.094 108.800 -0.031 0.000 2.278 51 G HA2 0.149 4.110 3.960 0.003 0.000 0.210 51 G HA3 0.149 4.110 3.960 0.003 0.000 0.210 51 G C 0.504 175.413 174.900 0.015 0.000 1.000 51 G CA -0.264 44.831 45.100 -0.008 0.000 0.635 51 G HN 1.512 nan 8.290 nan 0.000 0.495 52 G N -1.081 107.716 108.800 -0.005 0.000 2.250 52 G HA2 0.452 4.414 3.960 0.003 0.000 0.252 52 G HA3 0.452 4.414 3.960 0.003 0.000 0.252 52 G C -0.875 174.028 174.900 0.004 0.000 1.325 52 G CA -0.122 45.034 45.100 0.093 0.000 1.091 52 G HN 1.015 nan 8.290 nan 0.000 0.476 53 F N 0.828 120.780 119.950 0.004 0.000 2.523 53 F HA 0.841 5.368 4.527 0.000 0.000 0.329 53 F C 0.958 176.761 175.800 0.005 0.000 1.061 53 F CA -0.577 57.426 58.000 0.005 0.000 0.967 53 F CB 1.853 40.857 39.000 0.007 0.000 1.218 53 F HN 0.632 nan 8.300 nan 0.000 0.480 54 I N -0.792 119.886 120.570 0.181 0.000 2.828 54 I HA 0.553 4.725 4.170 0.003 0.000 0.302 54 I C -1.171 175.013 176.117 0.110 0.000 1.101 54 I CA -1.158 60.206 61.300 0.107 0.000 1.031 54 I CB 2.275 40.302 38.000 0.046 0.000 1.231 54 I HN 0.468 nan 8.210 nan 0.000 0.427 55 K N 4.397 124.843 120.400 0.077 0.000 2.227 55 K HA 0.653 4.975 4.320 0.003 0.000 0.280 55 K C -0.820 175.804 176.600 0.040 0.000 1.041 55 K CA -0.537 55.791 56.287 0.068 0.000 0.905 55 K CB 1.399 33.933 32.500 0.057 0.000 1.068 55 K HN 0.684 nan 8.250 nan 0.000 0.470 56 V N 0.826 120.768 119.914 0.046 0.000 3.126 56 V HA 0.642 4.764 4.120 0.003 0.000 0.314 56 V C -0.927 175.177 176.094 0.017 0.000 1.138 56 V CA -1.285 61.026 62.300 0.017 0.000 1.034 56 V CB 1.775 33.618 31.823 0.033 0.000 1.075 56 V HN 0.767 nan 8.190 nan 0.000 0.442 57 R N 1.244 121.722 120.500 -0.037 0.000 2.338 57 R HA 0.497 4.839 4.340 0.003 0.000 0.317 57 R C -0.750 175.577 176.300 0.045 0.000 0.968 57 R CA -0.462 55.599 56.100 -0.066 0.000 0.849 57 R CB 1.894 31.880 30.300 -0.524 0.000 1.128 57 R HN 0.883 nan 8.270 nan 0.000 0.448 58 Q N 3.306 123.153 119.800 0.078 0.000 2.303 58 Q HA 0.222 4.564 4.340 0.003 0.000 0.257 58 Q C -1.456 174.537 176.000 -0.012 0.000 0.941 58 Q CA -0.418 55.432 55.803 0.079 0.000 0.931 58 Q CB 0.782 29.567 28.738 0.079 0.000 1.215 58 Q HN 0.520 nan 8.270 nan 0.000 0.437 59 Y N 2.275 122.645 120.300 0.116 0.000 2.364 59 Y HA 0.329 4.881 4.550 0.003 0.000 0.340 59 Y C -0.193 175.751 175.900 0.073 0.000 0.975 59 Y CA -0.782 57.385 58.100 0.112 0.000 1.089 59 Y CB 1.647 40.160 38.460 0.087 0.000 1.192 59 Y HN 0.594 nan 8.280 nan 0.000 0.454 60 D N 1.902 122.419 120.400 0.195 0.000 2.326 60 D HA 0.194 4.836 4.640 0.003 0.000 0.251 60 D C -0.450 175.918 176.300 0.112 0.000 1.023 60 D CA -0.406 53.668 54.000 0.123 0.000 0.966 60 D CB 1.256 42.103 40.800 0.078 0.000 1.156 60 D HN 0.582 nan 8.370 nan 0.000 0.494 61 Q N -0.094 119.753 119.800 0.078 0.000 2.439 61 Q HA -0.172 4.170 4.340 0.003 0.000 0.325 61 Q C -0.522 175.515 176.000 0.061 0.000 1.372 61 Q CA 0.380 56.219 55.803 0.061 0.000 0.909 61 Q CB -0.846 27.923 28.738 0.053 0.000 1.167 61 Q HN 0.340 nan 8.270 nan 0.000 0.418 62 I N 0.966 121.572 120.570 0.061 0.000 2.385 62 I HA 0.300 4.472 4.170 0.003 0.000 0.294 62 I C 0.520 176.652 176.117 0.025 0.000 0.988 62 I CA -0.600 60.724 61.300 0.041 0.000 1.265 62 I CB 1.276 39.297 38.000 0.035 0.000 1.388 62 I HN 0.294 nan 8.210 nan 0.000 0.480 63 L N 7.324 128.556 121.223 0.015 0.000 2.292 63 L HA 0.548 4.890 4.340 0.003 0.000 0.284 63 L C -0.777 176.097 176.870 0.006 0.000 1.065 63 L CA -0.193 54.655 54.840 0.013 0.000 0.806 63 L CB 0.771 42.836 42.059 0.011 0.000 1.175 63 L HN 0.451 nan 8.230 nan 0.000 0.431 64 I N 4.210 124.787 120.570 0.012 0.000 2.769 64 I HA 0.337 4.509 4.170 0.003 0.000 0.298 64 I C -0.894 175.235 176.117 0.020 0.000 1.128 64 I CA -0.664 60.642 61.300 0.010 0.000 1.031 64 I CB 2.458 40.463 38.000 0.008 0.000 1.235 64 I HN 0.586 nan 8.210 nan 0.000 0.423 65 E N 6.037 126.249 120.200 0.020 0.000 2.129 65 E HA 0.538 4.890 4.350 0.003 0.000 0.268 65 E C -1.412 175.213 176.600 0.041 0.000 0.900 65 E CA -0.527 55.894 56.400 0.034 0.000 0.755 65 E CB 1.360 31.074 29.700 0.024 0.000 1.117 65 E HN 0.430 nan 8.360 nan 0.000 0.410 66 I N 4.616 125.224 120.570 0.064 0.000 2.354 66 I HA 0.176 4.348 4.170 0.003 0.000 0.286 66 I C -0.008 176.168 176.117 0.099 0.000 1.007 66 I CA -0.834 60.497 61.300 0.052 0.000 1.167 66 I CB 1.196 39.207 38.000 0.017 0.000 1.320 66 I HN 0.758 nan 8.210 nan 0.000 0.458 67 C N 5.128 124.477 119.300 0.082 0.000 4.268 67 C HA -0.174 4.288 4.460 0.003 0.000 0.299 67 C C 1.627 176.736 174.990 0.198 0.000 1.429 67 C CA 0.691 59.778 59.018 0.116 0.000 2.018 67 C CB -2.518 25.279 27.740 0.095 0.000 1.277 67 C HN 1.297 nan 8.230 nan 0.000 0.767 68 G N -1.672 107.202 108.800 0.124 0.000 2.241 68 G HA2 -0.228 3.734 3.960 0.003 0.000 0.244 68 G HA3 -0.228 3.734 3.960 0.003 0.000 0.244 68 G C -0.288 174.611 174.900 -0.002 0.000 0.998 68 G CA 0.511 45.638 45.100 0.045 0.000 0.621 68 G HN 0.824 nan 8.290 nan 0.000 0.519 69 H N 1.508 120.579 119.070 0.001 0.000 2.620 69 H HA 0.590 5.148 4.556 0.003 0.000 0.313 69 H C 0.541 175.870 175.328 0.001 0.000 1.075 69 H CA 0.039 56.088 56.048 0.001 0.000 1.397 69 H CB 0.876 30.639 29.762 0.002 0.000 1.446 69 H HN 0.267 nan 8.280 nan 0.000 0.493 70 K N 1.939 122.391 120.400 0.088 0.000 2.218 70 K HA 0.694 5.016 4.320 0.003 0.000 0.276 70 K C -0.510 176.126 176.600 0.061 0.000 1.022 70 K CA -0.590 55.730 56.287 0.055 0.000 0.946 70 K CB 1.295 33.810 32.500 0.025 0.000 1.000 70 K HN 0.686 nan 8.250 nan 0.000 0.468 71 A N 3.192 126.039 122.820 0.044 0.000 2.572 71 A HA 0.694 5.016 4.320 0.003 0.000 0.295 71 A C -1.191 176.410 177.584 0.028 0.000 1.072 71 A CA -0.785 51.273 52.037 0.037 0.000 0.691 71 A CB 1.033 20.054 19.000 0.034 0.000 1.291 71 A HN 0.657 nan 8.150 nan 0.000 0.404 72 I N 0.658 121.244 120.570 0.026 0.000 2.608 72 I HA 0.765 4.937 4.170 0.003 0.000 0.295 72 I C 0.531 176.665 176.117 0.028 0.000 1.049 72 I CA -0.262 61.054 61.300 0.026 0.000 1.063 72 I CB 2.543 40.559 38.000 0.026 0.000 1.248 72 I HN 1.081 nan 8.210 nan 0.000 0.424 73 G N 2.614 111.434 108.800 0.033 0.000 2.321 73 G HA2 0.246 4.208 3.960 0.003 0.000 0.296 73 G HA3 0.246 4.208 3.960 0.003 0.000 0.296 73 G C -1.378 173.552 174.900 0.051 0.000 1.287 73 G CA -0.626 44.497 45.100 0.037 0.000 0.846 73 G HN 0.371 nan 8.290 nan 0.000 0.508 74 T N 0.279 114.866 114.554 0.054 0.000 2.851 74 T HA 0.518 4.870 4.350 0.003 0.000 0.298 74 T C -0.129 174.616 174.700 0.075 0.000 0.977 74 T CA 0.027 62.172 62.100 0.074 0.000 1.126 74 T CB 1.257 70.164 68.868 0.066 0.000 0.916 74 T HN 0.623 nan 8.240 nan 0.000 0.529 75 V N 5.210 125.188 119.914 0.107 0.000 2.531 75 V HA 0.447 4.568 4.120 0.003 0.000 0.301 75 V C -0.216 175.963 176.094 0.143 0.000 1.034 75 V CA -0.879 61.476 62.300 0.092 0.000 0.865 75 V CB 1.633 33.489 31.823 0.056 0.000 0.995 75 V HN 0.708 nan 8.190 nan 0.000 0.424 76 L N 4.917 126.199 121.223 0.099 0.000 2.322 76 L HA 0.740 5.082 4.340 0.003 0.000 0.279 76 L C -0.662 176.255 176.870 0.079 0.000 1.036 76 L CA -0.839 54.065 54.840 0.107 0.000 0.807 76 L CB 1.869 43.968 42.059 0.067 0.000 1.226 76 L HN 0.323 nan 8.230 nan 0.000 0.433 77 V N 1.399 121.365 119.914 0.087 0.000 2.588 77 V HA 0.939 5.060 4.120 0.003 0.000 0.304 77 V C 0.267 176.356 176.094 -0.009 0.000 1.042 77 V CA -0.246 62.071 62.300 0.029 0.000 0.877 77 V CB 1.490 33.331 31.823 0.031 0.000 0.996 77 V HN 1.015 nan 8.190 nan 0.000 0.425 78 G N 4.441 113.229 108.800 -0.021 0.000 2.428 78 G HA2 0.461 4.423 3.960 0.003 0.000 0.304 78 G HA3 0.461 4.423 3.960 0.003 0.000 0.304 78 G C -3.024 171.863 174.900 -0.022 0.000 1.303 78 G CA -0.479 44.605 45.100 -0.027 0.000 0.825 78 G HN 0.406 nan 8.290 nan 0.000 0.484 79 P HA 0.152 nan 4.420 nan 0.000 0.238 79 P C 0.250 177.543 177.300 -0.010 0.000 1.714 79 P CA 0.423 63.515 63.100 -0.013 0.000 0.908 79 P CB -0.312 31.384 31.700 -0.007 0.000 1.893 80 T N 1.954 116.500 114.554 -0.013 0.000 2.889 80 T HA 0.266 4.617 4.350 0.003 0.000 0.291 80 T C -1.030 173.662 174.700 -0.014 0.000 0.995 80 T CA -1.881 60.211 62.100 -0.014 0.000 1.092 80 T CB 0.754 69.613 68.868 -0.015 0.000 0.954 80 T HN 0.080 nan 8.240 nan 0.000 0.506 81 P HA 0.144 nan 4.420 nan 0.000 0.233 81 P C 0.092 177.385 177.300 -0.012 0.000 1.167 81 P CA 0.299 63.392 63.100 -0.012 0.000 0.770 81 P CB 0.301 31.994 31.700 -0.011 0.000 0.837 82 V N 0.136 120.041 119.914 -0.014 0.000 3.012 82 V HA 0.336 4.458 4.120 0.003 0.000 0.307 82 V C -1.362 174.724 176.094 -0.014 0.000 1.166 82 V CA -1.090 61.202 62.300 -0.013 0.000 0.974 82 V CB 2.266 34.082 31.823 -0.013 0.000 1.040 82 V HN -0.151 nan 8.190 nan 0.000 0.428 83 N N 5.065 123.757 118.700 -0.014 0.000 2.497 83 N HA 0.436 5.178 4.740 0.003 0.000 0.268 83 N C -0.744 174.758 175.510 -0.013 0.000 1.171 83 N CA 0.316 53.357 53.050 -0.014 0.000 0.948 83 N CB 1.105 39.584 38.487 -0.014 0.000 1.069 83 N HN 0.581 nan 8.380 nan 0.000 0.460 84 I N 3.048 123.610 120.570 -0.013 0.000 2.436 84 I HA 0.288 4.460 4.170 0.003 0.000 0.289 84 I C -0.275 175.836 176.117 -0.011 0.000 1.010 84 I CA -0.720 60.572 61.300 -0.013 0.000 1.098 84 I CB 1.747 39.737 38.000 -0.016 0.000 1.266 84 I HN 0.162 nan 8.210 nan 0.000 0.434 85 I N 5.559 126.122 120.570 -0.012 0.000 2.307 85 I HA 0.352 4.523 4.170 0.003 0.000 0.289 85 I C 0.849 176.959 176.117 -0.011 0.000 1.021 85 I CA 0.063 61.357 61.300 -0.010 0.000 1.224 85 I CB 0.625 38.617 38.000 -0.012 0.000 1.376 85 I HN 0.618 nan 8.210 nan 0.000 0.470 86 G N 5.715 114.511 108.800 -0.008 0.000 2.537 86 G HA2 0.358 4.320 3.960 0.003 0.000 0.297 86 G HA3 0.358 4.320 3.960 0.003 0.000 0.297 86 G C 0.920 175.816 174.900 -0.007 0.000 1.310 86 G CA -0.518 44.577 45.100 -0.008 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N 0.150 120.646 120.500 -0.006 0.000 2.127 87 R HA -0.147 4.195 4.340 0.003 0.000 0.238 87 R C 2.358 178.658 176.300 -0.000 0.000 1.134 87 R CA 1.492 57.589 56.100 -0.005 0.000 0.975 87 R CB -0.177 30.120 30.300 -0.004 0.000 0.865 87 R HN 0.713 nan 8.270 nan 0.000 0.447 88 N N 1.078 119.781 118.700 0.004 0.000 2.289 88 N HA -0.184 4.558 4.740 0.003 0.000 0.184 88 N C 1.499 177.014 175.510 0.009 0.000 1.016 88 N CA 1.391 54.447 53.050 0.009 0.000 0.872 88 N CB -0.163 38.333 38.487 0.015 0.000 0.973 88 N HN 0.310 nan 8.380 nan 0.000 0.433 89 L N -0.274 120.953 121.223 0.005 0.000 2.500 89 L HA 0.232 4.574 4.340 0.003 0.000 0.219 89 L C 2.375 179.241 176.870 -0.005 0.000 1.057 89 L CA -0.013 54.830 54.840 0.004 0.000 0.854 89 L CB -0.098 41.965 42.059 0.006 0.000 1.078 89 L HN -0.025 nan 8.230 nan 0.000 0.480 90 L N 0.309 121.525 121.223 -0.012 0.000 2.131 90 L HA -0.186 4.155 4.340 0.003 0.000 0.210 90 L C 2.794 179.650 176.870 -0.023 0.000 1.092 90 L CA 1.949 56.774 54.840 -0.024 0.000 0.759 90 L CB -0.948 41.098 42.059 -0.023 0.000 0.903 90 L HN 0.454 nan 8.230 nan 0.000 0.435 91 T N -3.800 110.746 114.554 -0.012 0.000 2.821 91 T HA -0.178 4.174 4.350 0.003 0.000 0.267 91 T C 1.805 176.503 174.700 -0.004 0.000 1.046 91 T CA 0.667 62.762 62.100 -0.008 0.000 1.139 91 T CB -0.195 68.672 68.868 -0.001 0.000 0.871 91 T HN 0.242 nan 8.240 nan 0.000 0.454 92 Q N 1.332 121.133 119.800 0.001 0.000 2.291 92 Q HA 0.114 4.456 4.340 0.003 0.000 0.205 92 Q C 2.335 178.344 176.000 0.016 0.000 0.970 92 Q CA 0.988 56.798 55.803 0.012 0.000 0.876 92 Q CB -0.438 28.311 28.738 0.018 0.000 0.935 92 Q HN 0.900 nan 8.270 nan 0.000 0.455 93 I N -4.409 116.155 120.570 -0.011 0.000 3.875 93 I HA 0.390 4.562 4.170 0.003 0.000 0.329 93 I C 0.784 176.860 176.117 -0.067 0.000 1.295 93 I CA 0.455 61.730 61.300 -0.041 0.000 1.129 93 I CB -0.005 37.911 38.000 -0.141 0.000 1.008 93 I HN 0.087 nan 8.210 nan 0.000 0.413 94 G N 1.634 110.415 108.800 -0.033 0.000 2.198 94 G HA2 -0.301 3.661 3.960 0.003 0.000 0.257 94 G HA3 -0.301 3.661 3.960 0.003 0.000 0.257 94 G C 0.192 175.065 174.900 -0.045 0.000 1.042 94 G CA 0.100 45.184 45.100 -0.027 0.000 0.791 94 G HN 0.596 nan 8.290 nan 0.000 0.502 95 C N 1.862 121.129 119.300 -0.055 0.000 2.585 95 C HA 0.805 5.267 4.460 0.003 0.000 0.406 95 C C 1.159 176.131 174.990 -0.030 0.000 1.312 95 C CA 0.808 59.794 59.018 -0.053 0.000 1.924 95 C CB -0.334 27.370 27.740 -0.059 0.000 2.578 95 C HN 1.133 nan 8.230 nan 0.000 0.580 96 T N 4.602 119.141 114.554 -0.025 0.000 2.896 96 T HA 0.589 4.940 4.350 0.003 0.000 0.297 96 T C -0.917 173.782 174.700 -0.001 0.000 1.108 96 T CA -0.808 61.285 62.100 -0.013 0.000 1.004 96 T CB 0.987 69.844 68.868 -0.018 0.000 1.159 96 T HN 0.604 nan 8.240 nan 0.000 0.499 97 L N 2.051 123.285 121.223 0.020 0.000 2.289 97 L HA 0.576 4.918 4.340 0.003 0.000 0.285 97 L C -0.523 176.389 176.870 0.070 0.000 1.049 97 L CA -0.801 54.076 54.840 0.062 0.000 0.804 97 L CB 1.112 43.233 42.059 0.103 0.000 1.195 97 L HN 0.743 nan 8.230 nan 0.000 0.428 98 N N 3.358 122.114 118.700 0.094 0.000 2.225 98 N HA 0.783 5.525 4.740 0.003 0.000 0.298 98 N C -1.131 174.481 175.510 0.170 0.000 1.076 98 N CA -0.471 52.599 53.050 0.033 0.000 0.792 98 N CB 2.201 40.681 38.487 -0.010 0.000 1.498 98 N HN 0.429 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574