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 1bwb_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PFNVIGRNLL 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 0.000 177.327 177.300 0.045 0.000 1.155 1 P CA 0.000 63.133 63.100 0.055 0.000 0.800 1 P CB 0.000 31.733 31.700 0.054 0.000 0.726 2 Q N 0.627 120.453 119.800 0.044 0.000 2.274 2 Q HA 0.337 nan 4.340 nan 0.000 0.260 2 Q C -0.932 175.096 176.000 0.048 0.000 0.974 2 Q CA -0.347 55.482 55.803 0.044 0.000 0.876 2 Q CB 1.137 29.903 28.738 0.047 0.000 1.297 2 Q HN -0.004 8.293 8.270 0.044 0.000 0.446 3 V N 4.145 124.086 119.914 0.045 0.000 2.483 3 V HA 0.227 nan 4.120 nan 0.000 0.297 3 V C -0.060 176.066 176.094 0.054 0.000 1.027 3 V CA -0.778 61.551 62.300 0.047 0.000 0.855 3 V CB 0.959 32.798 31.823 0.027 0.000 0.995 3 V HN 0.178 8.392 8.190 0.040 0.000 0.424 4 T N 1.948 116.557 114.554 0.092 0.000 2.824 4 T HA 0.322 nan 4.350 nan 0.000 0.277 4 T C 0.452 175.170 174.700 0.030 0.000 0.975 4 T CA -1.409 60.753 62.100 0.102 0.000 0.966 4 T CB 1.298 70.341 68.868 0.291 0.000 1.054 4 T HN 0.076 8.382 8.240 0.110 0.000 0.533 5 L N -1.219 119.925 121.223 -0.133 0.000 2.965 5 L HA 0.325 nan 4.340 nan 0.000 0.254 5 L C 0.090 176.796 176.870 -0.273 0.000 1.220 5 L CA 0.158 54.882 54.840 -0.193 0.000 1.023 5 L CB -0.406 41.511 42.059 -0.236 0.000 1.355 5 L HN 0.482 8.566 8.230 -0.242 0.000 0.545 6 W N -0.871 120.418 121.300 -0.018 0.000 2.465 6 W HA -0.183 nan 4.660 nan 0.000 0.268 6 W C 0.395 176.898 176.519 -0.025 0.000 1.242 6 W CA 1.101 58.434 57.345 -0.020 0.000 1.248 6 W CB 0.063 29.515 29.460 -0.013 0.000 1.118 6 W HN 0.028 8.187 8.180 0.095 0.078 0.587 7 Q N -1.026 118.865 119.800 0.152 0.000 2.359 7 Q HA 0.221 nan 4.340 nan 0.000 0.275 7 Q C -1.008 174.992 176.000 -0.001 0.000 1.082 7 Q CA -1.599 54.245 55.803 0.068 0.000 0.849 7 Q CB 1.890 30.672 28.738 0.073 0.000 1.377 7 Q HN -0.745 7.576 8.270 0.136 0.031 0.452 8 R N 1.317 121.796 120.500 -0.035 0.000 2.502 8 R HA 0.012 nan 4.340 nan 0.000 0.292 8 R C -1.529 174.749 176.300 -0.036 0.000 0.998 8 R CA -1.063 54.995 56.100 -0.070 0.000 1.056 8 R CB -0.739 29.483 30.300 -0.130 0.000 0.939 8 R HN 0.263 8.513 8.270 -0.033 0.000 0.411 9 P HA 0.071 nan 4.420 nan 0.000 0.260 9 P C -2.112 175.194 177.300 0.010 0.000 1.651 9 P CA -0.501 62.594 63.100 -0.008 0.000 1.139 9 P CB -0.312 31.377 31.700 -0.018 0.000 1.756 10 L N 5.074 126.313 121.223 0.027 0.000 2.307 10 L HA 0.565 nan 4.340 nan 0.000 0.282 10 L C -0.801 176.103 176.870 0.056 0.000 1.051 10 L CA -0.491 54.389 54.840 0.067 0.000 0.804 10 L CB 1.773 43.882 42.059 0.083 0.000 1.197 10 L HN -0.524 7.721 8.230 0.024 0.000 0.431 11 V N -0.289 119.660 119.914 0.059 0.000 3.074 11 V HA 0.575 nan 4.120 nan 0.000 0.314 11 V C -1.520 174.596 176.094 0.038 0.000 1.117 11 V CA -2.901 59.422 62.300 0.038 0.000 1.014 11 V CB 4.179 36.011 31.823 0.015 0.000 1.057 11 V HN 0.866 8.996 8.190 0.078 0.106 0.438 12 T N 4.062 118.634 114.554 0.030 0.000 2.832 12 T HA 0.611 nan 4.350 nan 0.000 0.296 12 T C -0.790 173.918 174.700 0.014 0.000 0.968 12 T CA 1.025 63.137 62.100 0.020 0.000 1.107 12 T CB -0.414 68.467 68.868 0.021 0.000 0.916 12 T HN 0.352 8.611 8.240 0.032 0.000 0.517 13 I N -0.586 119.984 120.570 0.000 0.000 2.693 13 I HA 1.043 nan 4.170 nan 0.000 0.303 13 I C -2.401 173.710 176.117 -0.010 0.000 1.025 13 I CA -2.513 58.785 61.300 -0.004 0.000 1.086 13 I CB 2.847 40.838 38.000 -0.015 0.000 1.268 13 I HN 1.003 9.094 8.210 -0.008 0.115 0.440 14 K N 3.549 123.946 120.400 -0.005 0.000 2.274 14 K HA 0.788 nan 4.320 nan 0.000 0.262 14 K C -2.338 174.249 176.600 -0.021 0.000 0.961 14 K CA -1.370 54.909 56.287 -0.013 0.000 0.833 14 K CB 3.150 35.647 32.500 -0.004 0.000 1.102 14 K HN 0.800 8.936 8.250 0.003 0.115 0.436 15 I N 5.371 125.919 120.570 -0.036 0.000 2.607 15 I HA 0.350 nan 4.170 nan 0.000 0.290 15 I C -0.952 175.129 176.117 -0.059 0.000 1.129 15 I CA -1.133 60.138 61.300 -0.049 0.000 1.042 15 I CB 3.135 41.098 38.000 -0.063 0.000 1.242 15 I HN 0.836 9.022 8.210 -0.040 0.000 0.421 16 G N 8.840 117.606 108.800 -0.058 0.000 2.341 16 G HA2 -0.450 nan 3.960 nan 0.000 0.292 16 G HA3 -0.450 nan 3.960 nan 0.000 0.292 16 G C 0.178 175.053 174.900 -0.043 0.000 1.021 16 G CA 1.035 46.099 45.100 -0.059 0.000 0.905 16 G HN 1.023 9.283 8.290 -0.050 0.000 0.508 17 G N -3.153 105.628 108.800 -0.031 0.000 2.168 17 G HA2 -0.531 nan 3.960 nan 0.000 0.263 17 G HA3 -0.531 nan 3.960 nan 0.000 0.263 17 G C -0.491 174.393 174.900 -0.027 0.000 0.977 17 G CA 0.109 45.195 45.100 -0.024 0.000 0.659 17 G HN 0.297 8.561 8.290 -0.028 0.010 0.533 18 Q N -0.881 118.897 119.800 -0.036 0.000 2.345 18 Q HA 0.278 nan 4.340 nan 0.000 0.268 18 Q C -1.121 174.857 176.000 -0.036 0.000 1.054 18 Q CA -1.639 54.141 55.803 -0.038 0.000 0.835 18 Q CB 2.976 31.684 28.738 -0.051 0.000 1.339 18 Q HN 0.007 8.064 8.270 -0.043 0.188 0.447 19 L N 2.213 123.417 121.223 -0.032 0.000 2.289 19 L HA 0.516 nan 4.340 nan 0.000 0.285 19 L C -0.355 176.491 176.870 -0.040 0.000 1.049 19 L CA -0.259 54.564 54.840 -0.028 0.000 0.804 19 L CB 0.613 42.661 42.059 -0.018 0.000 1.195 19 L HN 0.260 8.471 8.230 -0.031 0.000 0.428 20 K N 1.747 122.120 120.400 -0.044 0.000 2.466 20 K HA 0.461 nan 4.320 nan 0.000 0.260 20 K C -2.134 174.437 176.600 -0.048 0.000 1.011 20 K CA -2.784 53.464 56.287 -0.065 0.000 0.871 20 K CB 4.147 36.592 32.500 -0.092 0.000 1.404 20 K HN 0.745 8.975 8.250 -0.034 0.000 0.450 21 E N -0.730 119.431 120.200 -0.065 0.000 2.221 21 E HA 0.784 nan 4.350 nan 0.000 0.268 21 E C -1.516 175.068 176.600 -0.027 0.000 0.933 21 E CA -1.196 55.200 56.400 -0.008 0.000 0.809 21 E CB 3.459 33.194 29.700 0.057 0.000 1.190 21 E HN 0.345 8.635 8.360 -0.117 0.000 0.406 22 A N 0.201 123.070 122.820 0.082 0.000 2.572 22 A HA 0.663 nan 4.320 nan 0.000 0.295 22 A C -2.454 175.262 177.584 0.219 0.000 1.072 22 A CA -1.085 51.030 52.037 0.131 0.000 0.691 22 A CB 3.707 22.729 19.000 0.035 0.000 1.291 22 A HN 0.827 9.031 8.150 0.089 0.000 0.404 23 L N 0.029 121.419 121.223 0.278 0.000 2.326 23 L HA 0.560 nan 4.340 nan 0.000 0.278 23 L C -0.827 176.084 176.870 0.069 0.000 1.092 23 L CA -0.789 54.135 54.840 0.138 0.000 0.810 23 L CB 1.476 43.589 42.059 0.089 0.000 1.153 23 L HN 0.370 8.810 8.230 0.349 0.000 0.439 24 L N 4.383 125.624 121.223 0.029 0.000 2.385 24 L HA 0.107 nan 4.340 nan 0.000 0.281 24 L C -0.837 176.030 176.870 -0.005 0.000 1.106 24 L CA -0.389 54.454 54.840 0.005 0.000 0.856 24 L CB -1.499 40.554 42.059 -0.009 0.000 1.186 24 L HN 0.540 8.784 8.230 0.023 0.000 0.453 25 D N 6.148 126.548 120.400 -0.001 0.000 2.454 25 D HA 0.239 nan 4.640 nan 0.000 0.247 25 D C 0.630 176.923 176.300 -0.011 0.000 1.129 25 D CA -1.010 52.986 54.000 -0.007 0.000 0.877 25 D CB 1.969 42.773 40.800 0.008 0.000 1.082 25 D HN 0.194 8.568 8.370 0.005 0.000 0.537 26 T N 0.823 115.365 114.554 -0.021 0.000 3.072 26 T HA 0.036 nan 4.350 nan 0.000 0.266 26 T C 0.822 175.511 174.700 -0.018 0.000 1.127 26 T CA 1.379 63.468 62.100 -0.019 0.000 1.107 26 T CB -0.350 68.503 68.868 -0.025 0.000 0.910 26 T HN 0.455 8.678 8.240 -0.030 0.000 0.513 27 G N 1.046 109.833 108.800 -0.022 0.000 2.712 27 G HA2 -0.020 nan 3.960 nan 0.000 0.212 27 G HA3 -0.020 nan 3.960 nan 0.000 0.212 27 G C -1.310 173.585 174.900 -0.007 0.000 1.142 27 G CA -0.165 44.924 45.100 -0.019 0.000 0.789 27 G HN -0.455 7.963 8.290 -0.025 -0.143 0.535 28 A N 0.244 123.063 122.820 -0.001 0.000 2.274 28 A HA 0.276 nan 4.320 nan 0.000 0.309 28 A C -0.519 177.071 177.584 0.009 0.000 1.226 28 A CA -1.089 50.953 52.037 0.007 0.000 0.853 28 A CB 1.250 20.258 19.000 0.013 0.000 1.146 28 A HN -0.714 7.371 8.150 -0.003 0.063 0.518 29 D N 3.564 123.972 120.400 0.012 0.000 2.183 29 D HA -0.147 nan 4.640 nan 0.000 0.203 29 D C -0.904 175.406 176.300 0.017 0.000 0.969 29 D CA 2.284 56.292 54.000 0.013 0.000 0.842 29 D CB 0.361 41.170 40.800 0.014 0.000 0.957 29 D HN 0.440 8.818 8.370 0.014 0.000 0.484 30 D N -3.336 117.076 120.400 0.020 0.000 2.423 30 D HA 0.262 nan 4.640 nan 0.000 0.235 30 D C -1.010 175.304 176.300 0.023 0.000 1.011 30 D CA -0.766 53.248 54.000 0.024 0.000 0.963 30 D CB 2.747 43.564 40.800 0.028 0.000 1.349 30 D HN -0.669 7.686 8.370 0.020 0.027 0.508 31 T N 1.641 116.210 114.554 0.024 0.000 2.806 31 T HA 0.238 nan 4.350 nan 0.000 0.290 31 T C -1.579 173.133 174.700 0.020 0.000 0.966 31 T CA 0.351 62.463 62.100 0.020 0.000 1.060 31 T CB 0.811 69.688 68.868 0.015 0.000 0.927 31 T HN 0.422 8.717 8.240 0.027 -0.039 0.485 32 V N 6.984 126.907 119.914 0.016 0.000 2.686 32 V HA 0.979 nan 4.120 nan 0.000 0.306 32 V C -2.630 173.458 176.094 -0.010 0.000 1.065 32 V CA -1.570 60.735 62.300 0.009 0.000 0.894 32 V CB 3.076 34.909 31.823 0.017 0.000 1.004 32 V HN 0.767 8.968 8.190 0.019 0.000 0.424 33 L N 6.470 127.674 121.223 -0.032 0.000 2.341 33 L HA 0.747 nan 4.340 nan 0.000 0.267 33 L C -0.700 176.124 176.870 -0.077 0.000 1.009 33 L CA -1.638 53.162 54.840 -0.067 0.000 0.819 33 L CB 3.418 45.428 42.059 -0.081 0.000 1.323 33 L HN 0.946 9.161 8.230 -0.025 0.000 0.425 34 E N 2.388 122.524 120.200 -0.106 0.000 2.422 34 E HA -0.175 nan 4.350 nan 0.000 0.260 34 E C -0.645 175.896 176.600 -0.098 0.000 1.108 34 E CA 0.687 57.026 56.400 -0.102 0.000 0.943 34 E CB 0.304 29.924 29.700 -0.133 0.000 0.961 34 E HN 0.388 9.083 8.360 -0.134 -0.416 0.443 35 E N -0.452 119.696 120.200 -0.087 0.000 2.414 35 E HA -0.181 nan 4.350 nan 0.000 0.263 35 E C -1.136 175.408 176.600 -0.093 0.000 1.000 35 E CA 0.729 57.074 56.400 -0.091 0.000 0.914 35 E CB 0.269 29.921 29.700 -0.081 0.000 0.948 35 E HN 0.236 8.549 8.360 -0.079 0.000 0.444 36 M N -1.951 117.587 119.600 -0.104 0.000 2.833 36 M HA 0.255 nan 4.480 nan 0.000 0.270 36 M C -1.125 175.109 176.300 -0.110 0.000 1.209 36 M CA -1.188 54.050 55.300 -0.102 0.000 0.826 36 M CB 3.350 35.879 32.600 -0.118 0.000 1.657 36 M HN -0.704 7.517 8.290 -0.115 0.000 0.492 37 S N 1.371 117.017 115.700 -0.090 0.000 2.414 37 S HA 0.106 nan 4.470 nan 0.000 0.290 37 S C -0.880 173.649 174.600 -0.118 0.000 1.160 37 S CA 0.429 58.586 58.200 -0.072 0.000 1.069 37 S CB 0.022 63.197 63.200 -0.042 0.000 1.012 37 S HN 0.271 8.533 8.310 -0.078 0.000 0.510 38 L N 5.529 126.656 121.223 -0.160 0.000 2.362 38 L HA 0.475 nan 4.340 nan 0.000 0.271 38 L C -1.913 174.943 176.870 -0.023 0.000 1.002 38 L CA -3.600 51.093 54.840 -0.244 0.000 0.818 38 L CB 1.919 43.511 42.059 -0.780 0.000 1.298 38 L HN 0.121 8.287 8.230 -0.107 0.000 0.420 39 P HA 0.166 nan 4.420 nan 0.000 0.276 39 P C -0.569 176.888 177.300 0.261 0.000 1.230 39 P CA -0.085 63.089 63.100 0.123 0.000 0.776 39 P CB 0.273 32.014 31.700 0.069 0.000 0.888 40 G N 1.966 110.943 108.800 0.295 0.000 2.343 40 G HA2 -0.144 nan 3.960 nan 0.000 0.562 40 G HA3 -0.144 nan 3.960 nan 0.000 0.562 40 G C -1.594 173.473 174.900 0.278 0.000 1.269 40 G CA -0.718 44.550 45.100 0.280 0.000 1.011 40 G HN -0.074 8.367 8.290 0.251 0.000 0.498 41 R N 0.333 120.896 120.500 0.105 0.000 2.536 41 R HA 0.392 nan 4.340 nan 0.000 0.279 41 R C -0.841 175.362 176.300 -0.162 0.000 1.001 41 R CA -0.705 55.329 56.100 -0.110 0.000 1.027 41 R CB 1.662 31.872 30.300 -0.150 0.000 1.096 41 R HN 0.185 8.524 8.270 0.116 0.000 0.502 42 W N -1.512 119.569 121.300 -0.365 0.000 3.042 42 W HA 0.495 nan 4.660 nan 0.000 0.342 42 W C -2.154 174.198 176.519 -0.278 0.000 1.240 42 W CA -1.575 55.445 57.345 -0.542 0.000 1.166 42 W CB 1.995 30.855 29.460 -1.001 0.000 1.469 42 W HN -0.056 7.601 8.180 -0.872 0.000 0.579 43 K N -2.656 117.872 120.400 0.214 0.000 2.426 43 K HA 0.594 nan 4.320 nan 0.000 0.251 43 K C -2.427 174.392 176.600 0.365 0.000 0.941 43 K CA -3.243 53.135 56.287 0.151 0.000 0.808 43 K CB 1.310 33.818 32.500 0.014 0.000 1.265 43 K HN 0.034 8.402 8.250 0.197 0.000 0.432 44 P HA 0.382 nan 4.420 nan 0.000 0.278 44 P C -1.392 175.990 177.300 0.138 0.000 1.238 44 P CA -0.582 62.688 63.100 0.284 0.000 0.794 44 P CB 0.623 32.485 31.700 0.269 0.000 0.955 45 K N 1.683 122.142 120.400 0.099 0.000 2.509 45 K HA 0.340 nan 4.320 nan 0.000 0.266 45 K C -2.289 174.346 176.600 0.058 0.000 0.987 45 K CA -1.281 55.045 56.287 0.065 0.000 0.868 45 K CB 4.220 36.755 32.500 0.058 0.000 1.421 45 K HN 0.758 9.062 8.250 0.091 0.000 0.444 46 M N 3.256 122.883 119.600 0.045 0.000 2.326 46 M HA 0.744 nan 4.480 nan 0.000 0.306 46 M C -1.633 174.700 176.300 0.056 0.000 1.054 46 M CA -1.027 54.308 55.300 0.059 0.000 0.922 46 M CB 2.371 34.986 32.600 0.026 0.000 1.632 46 M HN -0.060 8.250 8.290 0.033 0.000 0.436 47 I N -1.138 119.483 120.570 0.086 0.000 3.002 47 I HA 0.630 nan 4.170 nan 0.000 0.310 47 I C -2.532 173.656 176.117 0.117 0.000 1.087 47 I CA -2.607 58.738 61.300 0.076 0.000 1.017 47 I CB 4.164 42.199 38.000 0.058 0.000 1.226 47 I HN 1.020 9.188 8.210 0.112 0.109 0.443 48 G N -0.206 108.651 108.800 0.095 0.000 2.448 48 G HA2 0.743 nan 3.960 nan 0.000 0.324 48 G HA3 0.743 nan 3.960 nan 0.000 0.324 48 G C -1.238 173.706 174.900 0.073 0.000 1.203 48 G CA -0.978 44.192 45.100 0.115 0.000 0.954 48 G HN 0.266 8.596 8.290 0.067 0.000 0.480 49 G N 0.317 109.157 108.800 0.067 0.000 3.021 49 G HA2 0.501 nan 3.960 nan 0.000 0.290 49 G HA3 0.501 nan 3.960 nan 0.000 0.290 49 G C -0.843 174.074 174.900 0.028 0.000 1.291 49 G CA -1.041 44.081 45.100 0.037 0.000 0.834 49 G HN 0.415 8.647 8.290 0.085 0.109 0.564 50 I N 0.733 121.310 120.570 0.012 0.000 2.496 50 I HA -0.100 nan 4.170 nan 0.000 0.285 50 I C 0.375 176.487 176.117 -0.008 0.000 1.080 50 I CA 1.688 62.990 61.300 0.002 0.000 1.404 50 I CB -0.115 37.882 38.000 -0.006 0.000 1.403 50 I HN 0.305 8.520 8.210 0.009 0.000 0.539 51 G N 6.340 115.131 108.800 -0.014 0.000 2.313 51 G HA2 -0.226 nan 3.960 nan 0.000 0.215 51 G HA3 -0.226 nan 3.960 nan 0.000 0.215 51 G C -0.917 173.941 174.900 -0.069 0.000 1.023 51 G CA -0.718 44.358 45.100 -0.039 0.000 0.626 51 G HN 0.644 8.931 8.290 -0.005 0.000 0.503 52 G N -0.205 108.573 108.800 -0.036 0.000 2.240 52 G HA2 -0.061 nan 3.960 nan 0.000 0.199 52 G HA3 -0.061 nan 3.960 nan 0.000 0.199 52 G C -3.020 171.904 174.900 0.041 0.000 1.342 52 G CA -0.324 44.745 45.100 -0.053 0.000 1.145 52 G HN -0.585 7.530 8.290 -0.001 0.174 0.477 53 F N -0.895 119.057 119.950 0.003 0.000 2.546 53 F HA 1.025 nan 4.527 nan 0.000 0.320 53 F C -0.858 174.944 175.800 0.003 0.000 1.076 53 F CA -3.174 54.828 58.000 0.004 0.000 0.928 53 F CB 2.340 41.343 39.000 0.005 0.000 1.189 53 F HN -0.279 7.510 8.300 -0.852 0.000 0.465 54 I N -4.999 115.692 120.570 0.201 0.000 2.934 54 I HA 0.603 nan 4.170 nan 0.000 0.306 54 I C -2.312 173.885 176.117 0.133 0.000 1.110 54 I CA -1.785 59.584 61.300 0.115 0.000 1.019 54 I CB 4.349 42.371 38.000 0.037 0.000 1.227 54 I HN 1.036 9.270 8.210 0.219 0.108 0.434 55 K N 2.354 122.810 120.400 0.094 0.000 2.159 55 K HA 0.681 nan 4.320 nan 0.000 0.266 55 K C -1.012 175.600 176.600 0.021 0.000 0.975 55 K CA -0.893 55.438 56.287 0.073 0.000 0.865 55 K CB 1.482 34.030 32.500 0.079 0.000 1.087 55 K HN -0.000 8.290 8.250 0.067 0.000 0.446 56 V N -0.855 119.065 119.914 0.010 0.000 3.130 56 V HA 0.634 nan 4.120 nan 0.000 0.310 56 V C -1.832 174.221 176.094 -0.068 0.000 1.158 56 V CA -2.821 59.459 62.300 -0.033 0.000 1.029 56 V CB 3.629 35.453 31.823 0.002 0.000 1.057 56 V HN 0.907 9.006 8.190 0.035 0.113 0.436 57 R N -0.660 119.740 120.500 -0.168 0.000 2.265 57 R HA 0.489 nan 4.340 nan 0.000 0.319 57 R C -1.408 174.880 176.300 -0.020 0.000 1.006 57 R CA -1.318 54.629 56.100 -0.255 0.000 0.880 57 R CB 1.517 31.344 30.300 -0.787 0.000 1.077 57 R HN 0.663 8.843 8.270 -0.149 0.000 0.454 58 Q N 5.394 125.225 119.800 0.052 0.000 2.274 58 Q HA 0.382 nan 4.340 nan 0.000 0.256 58 Q C -1.322 174.700 176.000 0.037 0.000 0.927 58 Q CA -0.602 55.257 55.803 0.093 0.000 0.939 58 Q CB 1.996 30.784 28.738 0.084 0.000 1.201 58 Q HN 0.901 9.130 8.270 0.126 0.116 0.426 59 Y N 7.727 128.083 120.300 0.094 0.000 2.364 59 Y HA 0.215 nan 4.550 nan 0.000 0.340 59 Y C -1.503 174.436 175.900 0.066 0.000 0.975 59 Y CA -0.961 57.200 58.100 0.101 0.000 1.089 59 Y CB 2.304 40.809 38.460 0.076 0.000 1.192 59 Y HN 1.080 9.597 8.280 0.394 0.000 0.454 60 D N 2.021 122.542 120.400 0.202 0.000 2.326 60 D HA 0.218 nan 4.640 nan 0.000 0.248 60 D C -0.209 176.163 176.300 0.121 0.000 1.001 60 D CA -1.063 53.014 54.000 0.128 0.000 0.961 60 D CB 1.273 42.122 40.800 0.081 0.000 1.183 60 D HN 0.049 8.537 8.370 0.195 0.000 0.502 61 Q N -3.880 115.970 119.800 0.083 0.000 2.481 61 Q HA -0.368 nan 4.340 nan 0.000 0.272 61 Q C -0.508 175.531 176.000 0.064 0.000 1.157 61 Q CA 0.986 56.829 55.803 0.066 0.000 0.935 61 Q CB -1.610 27.164 28.738 0.059 0.000 1.338 61 Q HN 0.488 8.801 8.270 0.072 0.000 0.494 62 I N -0.464 120.146 120.570 0.065 0.000 2.395 62 I HA -0.019 nan 4.170 nan 0.000 0.289 62 I C -0.432 175.697 176.117 0.021 0.000 1.023 62 I CA -2.009 59.314 61.300 0.037 0.000 1.350 62 I CB 0.155 38.165 38.000 0.017 0.000 1.409 62 I HN 0.180 8.324 8.210 0.073 0.110 0.507 63 L N 8.313 129.543 121.223 0.012 0.000 2.313 63 L HA 0.367 nan 4.340 nan 0.000 0.282 63 L C -1.869 175.002 176.870 0.001 0.000 1.092 63 L CA 0.146 54.993 54.840 0.011 0.000 0.831 63 L CB 0.477 42.542 42.059 0.011 0.000 1.159 63 L HN 0.281 8.517 8.230 0.010 0.000 0.442 64 I N 7.260 127.834 120.570 0.007 0.000 2.569 64 I HA 0.446 nan 4.170 nan 0.000 0.296 64 I C -1.863 174.263 176.117 0.016 0.000 1.028 64 I CA -1.288 60.013 61.300 0.002 0.000 1.082 64 I CB 3.008 41.007 38.000 -0.003 0.000 1.264 64 I HN 0.984 9.093 8.210 0.015 0.110 0.429 65 E N 5.306 125.517 120.200 0.017 0.000 2.145 65 E HA 0.650 nan 4.350 nan 0.000 0.270 65 E C -1.060 175.563 176.600 0.040 0.000 0.906 65 E CA -1.038 55.386 56.400 0.039 0.000 0.761 65 E CB 1.883 31.604 29.700 0.035 0.000 1.116 65 E HN 0.460 8.824 8.360 0.006 0.000 0.408 66 I N 4.107 124.710 120.570 0.055 0.000 2.410 66 I HA 0.432 nan 4.170 nan 0.000 0.286 66 I C -0.061 176.083 176.117 0.046 0.000 1.009 66 I CA -0.928 60.382 61.300 0.016 0.000 1.111 66 I CB 1.208 39.183 38.000 -0.041 0.000 1.262 66 I HN 0.866 9.018 8.210 0.089 0.112 0.443 67 C N 8.640 127.975 119.300 0.059 0.000 0.168 67 C HA -0.337 nan 4.460 nan 0.000 0.017 67 C C 0.856 175.976 174.990 0.216 0.000 0.171 67 C CA 2.686 61.793 59.018 0.148 0.000 0.499 67 C CB -1.220 26.631 27.740 0.185 0.000 3.212 67 C HN 0.868 9.120 8.230 0.037 0.000 1.118 68 G N 2.151 111.129 108.800 0.298 0.000 2.920 68 G HA2 0.010 nan 3.960 nan 0.000 0.208 68 G HA3 0.010 nan 3.960 nan 0.000 0.208 68 G C -0.916 174.043 174.900 0.098 0.000 1.159 68 G CA -0.017 45.143 45.100 0.101 0.000 0.784 68 G HN 0.268 8.823 8.290 0.441 0.000 0.535 69 H N 1.256 120.331 119.070 0.007 0.000 2.517 69 H HA 0.153 nan 4.556 nan 0.000 0.317 69 H C -0.704 174.628 175.328 0.007 0.000 1.080 69 H CA -1.065 54.988 56.048 0.008 0.000 1.301 69 H CB 1.267 31.035 29.762 0.010 0.000 1.425 69 H HN -0.198 8.173 8.280 0.485 0.201 0.471 70 K N 3.978 124.449 120.400 0.118 0.000 2.118 70 K HA 0.651 nan 4.320 nan 0.000 0.267 70 K C -1.411 175.230 176.600 0.067 0.000 0.991 70 K CA -0.663 55.667 56.287 0.071 0.000 0.916 70 K CB 1.648 34.173 32.500 0.041 0.000 1.041 70 K HN 0.366 8.672 8.250 0.093 0.000 0.455 71 A N 2.725 125.573 122.820 0.047 0.000 2.594 71 A HA 0.450 nan 4.320 nan 0.000 0.291 71 A C -2.510 175.091 177.584 0.029 0.000 1.105 71 A CA -1.182 50.878 52.037 0.038 0.000 0.694 71 A CB 3.751 22.771 19.000 0.034 0.000 1.291 71 A HN 0.999 9.173 8.150 0.039 0.000 0.410 72 I N -0.922 119.664 120.570 0.028 0.000 2.533 72 I HA 0.563 nan 4.170 nan 0.000 0.290 72 I C -0.646 175.489 176.117 0.030 0.000 1.056 72 I CA -1.036 60.281 61.300 0.028 0.000 1.057 72 I CB 2.856 40.873 38.000 0.028 0.000 1.240 72 I HN -0.079 8.286 8.210 0.028 -0.138 0.423 73 G N 4.677 113.497 108.800 0.034 0.000 2.489 73 G HA2 0.099 nan 3.960 nan 0.000 0.305 73 G HA3 0.099 nan 3.960 nan 0.000 0.305 73 G C -2.841 172.091 174.900 0.053 0.000 1.311 73 G CA 0.330 45.453 45.100 0.039 0.000 0.813 73 G HN 0.404 8.611 8.290 0.034 0.103 0.480 74 T N 1.522 116.110 114.554 0.056 0.000 2.884 74 T HA 0.335 nan 4.350 nan 0.000 0.298 74 T C -1.005 173.739 174.700 0.073 0.000 0.998 74 T CA 1.251 63.397 62.100 0.076 0.000 1.124 74 T CB 0.280 69.189 68.868 0.067 0.000 0.931 74 T HN -0.155 8.113 8.240 0.046 0.000 0.531 75 V N 5.865 125.841 119.914 0.103 0.000 2.735 75 V HA 0.713 nan 4.120 nan 0.000 0.310 75 V C -1.583 174.586 176.094 0.126 0.000 1.061 75 V CA -1.100 61.246 62.300 0.078 0.000 0.913 75 V CB 3.559 35.399 31.823 0.029 0.000 1.005 75 V HN 0.925 9.097 8.190 0.154 0.110 0.428 76 L N 4.816 126.086 121.223 0.079 0.000 2.317 76 L HA 0.782 nan 4.340 nan 0.000 0.281 76 L C -1.458 175.438 176.870 0.044 0.000 1.024 76 L CA -0.995 53.894 54.840 0.082 0.000 0.810 76 L CB 1.825 43.915 42.059 0.051 0.000 1.240 76 L HN 0.043 8.301 8.230 0.047 0.000 0.427 77 V N 1.668 121.609 119.914 0.044 0.000 2.495 77 V HA 0.800 nan 4.120 nan 0.000 0.298 77 V C -1.076 174.984 176.094 -0.057 0.000 1.031 77 V CA -1.710 60.577 62.300 -0.021 0.000 0.871 77 V CB 2.012 33.819 31.823 -0.026 0.000 0.988 77 V HN 0.792 8.916 8.190 0.075 0.111 0.432 78 G N 3.284 112.048 108.800 -0.060 0.000 2.441 78 G HA2 0.443 nan 3.960 nan 0.000 0.294 78 G HA3 0.443 nan 3.960 nan 0.000 0.294 78 G C -3.578 171.294 174.900 -0.046 0.000 1.393 78 G CA 0.409 45.476 45.100 -0.056 0.000 0.796 78 G HN 0.853 9.108 8.290 -0.058 0.000 0.494 79 P HA 0.113 nan 4.420 nan 0.000 0.230 79 P C -1.529 175.760 177.300 -0.018 0.000 1.791 79 P CA -0.656 62.426 63.100 -0.030 0.000 1.020 79 P CB -1.556 30.127 31.700 -0.028 0.000 1.977 80 T N 2.504 117.048 114.554 -0.016 0.000 2.928 80 T HA 0.363 nan 4.350 nan 0.000 0.284 80 T C -1.114 173.593 174.700 0.012 0.000 1.008 80 T CA -3.342 58.761 62.100 0.006 0.000 1.057 80 T CB 1.026 69.902 68.868 0.013 0.000 1.018 80 T HN -0.375 7.799 8.240 -0.030 0.049 0.493 81 P HA 0.021 nan 4.420 nan 0.000 0.223 81 P C -1.471 175.928 177.300 0.166 0.000 1.151 81 P CA 1.085 64.238 63.100 0.087 0.000 0.787 81 P CB 0.451 32.212 31.700 0.102 0.000 0.788 82 F N -3.092 116.846 119.950 -0.020 0.000 2.641 82 F HA 0.114 nan 4.527 nan 0.000 0.308 82 F C -2.518 173.270 175.800 -0.020 0.000 1.105 82 F CA -1.075 56.914 58.000 -0.019 0.000 0.964 82 F CB 3.852 42.841 39.000 -0.018 0.000 1.294 82 F HN -0.727 7.622 8.300 0.147 0.039 0.442 83 N N 3.728 122.217 118.700 -0.352 0.000 2.475 83 N HA 0.351 nan 4.740 nan 0.000 0.267 83 N C -1.511 174.061 175.510 0.104 0.000 1.169 83 N CA 0.585 53.561 53.050 -0.123 0.000 0.947 83 N CB 0.237 38.594 38.487 -0.216 0.000 1.061 83 N HN 0.395 8.093 8.380 -1.135 0.000 0.466 84 V N -0.228 119.734 119.914 0.080 0.000 2.540 84 V HA 0.828 nan 4.120 nan 0.000 0.302 84 V C -1.336 174.786 176.094 0.047 0.000 1.035 84 V CA -2.314 60.044 62.300 0.097 0.000 0.873 84 V CB 2.619 34.497 31.823 0.091 0.000 0.992 84 V HN 1.008 9.111 8.190 0.036 0.109 0.428 85 I N 5.934 126.528 120.570 0.041 0.000 2.312 85 I HA 0.537 nan 4.170 nan 0.000 0.291 85 I C -0.321 175.805 176.117 0.014 0.000 1.031 85 I CA -2.480 58.831 61.300 0.018 0.000 1.293 85 I CB -1.532 36.473 38.000 0.008 0.000 1.403 85 I HN 0.906 9.148 8.210 0.054 0.000 0.484 86 G N 5.086 113.894 108.800 0.013 0.000 2.642 86 G HA2 0.602 nan 3.960 nan 0.000 0.291 86 G HA3 0.602 nan 3.960 nan 0.000 0.291 86 G C 0.231 175.136 174.900 0.007 0.000 1.345 86 G CA -1.592 43.514 45.100 0.011 0.000 1.043 86 G HN 0.274 8.572 8.290 0.013 0.000 0.528 87 R N 0.097 120.602 120.500 0.008 0.000 2.148 87 R HA -0.403 nan 4.340 nan 0.000 0.227 87 R C 2.569 178.874 176.300 0.009 0.000 1.103 87 R CA 3.798 59.902 56.100 0.007 0.000 0.983 87 R CB -0.102 30.202 30.300 0.008 0.000 0.874 87 R HN 0.717 8.884 8.270 0.008 0.108 0.451 88 N N 0.139 118.846 118.700 0.013 0.000 2.149 88 N HA -0.285 nan 4.740 nan 0.000 0.188 88 N C 1.171 176.689 175.510 0.014 0.000 1.019 88 N CA 2.994 56.053 53.050 0.015 0.000 0.857 88 N CB -0.623 37.876 38.487 0.020 0.000 0.997 88 N HN -0.390 7.984 8.380 0.014 0.014 0.426 89 L N -2.288 118.941 121.223 0.009 0.000 2.408 89 L HA 0.069 nan 4.340 nan 0.000 0.215 89 L C 1.536 178.404 176.870 -0.003 0.000 1.081 89 L CA 1.231 56.074 54.840 0.005 0.000 0.840 89 L CB 0.521 42.581 42.059 0.002 0.000 1.002 89 L HN -0.517 7.610 8.230 0.009 0.109 0.468 90 L N -0.735 120.484 121.223 -0.006 0.000 2.131 90 L HA -0.447 nan 4.340 nan 0.000 0.210 90 L C 1.990 178.856 176.870 -0.008 0.000 1.092 90 L CA 3.857 58.687 54.840 -0.016 0.000 0.759 90 L CB -0.816 41.235 42.059 -0.012 0.000 0.903 90 L HN 0.012 8.173 8.230 -0.002 0.068 0.435 91 T N 0.218 114.773 114.554 0.003 0.000 2.720 91 T HA -0.349 nan 4.350 nan 0.000 0.268 91 T C 2.883 177.591 174.700 0.014 0.000 1.037 91 T CA 4.738 66.844 62.100 0.010 0.000 1.144 91 T CB -0.510 68.365 68.868 0.012 0.000 0.864 91 T HN -0.197 8.039 8.240 0.004 0.006 0.444 92 Q N -0.016 119.793 119.800 0.014 0.000 2.245 92 Q HA -0.134 nan 4.340 nan 0.000 0.201 92 Q C 1.569 177.590 176.000 0.035 0.000 0.955 92 Q CA 2.390 58.208 55.803 0.024 0.000 0.870 92 Q CB 0.399 29.153 28.738 0.026 0.000 0.945 92 Q HN -0.181 7.950 8.270 0.009 0.144 0.461 93 I N -9.273 111.304 120.570 0.012 0.000 3.812 93 I HA 0.190 nan 4.170 nan 0.000 0.320 93 I C -0.143 175.990 176.117 0.026 0.000 1.276 93 I CA -0.626 60.683 61.300 0.015 0.000 1.164 93 I CB -0.034 37.881 38.000 -0.141 0.000 1.009 93 I HN -0.752 7.364 8.210 -0.007 0.089 0.431 94 G N -0.478 108.336 108.800 0.023 0.000 2.182 94 G HA2 -0.437 nan 3.960 nan 0.000 0.248 94 G HA3 -0.437 nan 3.960 nan 0.000 0.248 94 G C -0.576 174.334 174.900 0.017 0.000 1.042 94 G CA 0.112 45.230 45.100 0.030 0.000 0.775 94 G HN -0.629 7.487 8.290 0.018 0.185 0.501 95 C N 0.934 120.232 119.300 -0.002 0.000 2.585 95 C HA 0.190 nan 4.460 nan 0.000 0.406 95 C C 0.203 175.199 174.990 0.011 0.000 1.312 95 C CA 0.470 59.485 59.018 -0.005 0.000 1.924 95 C CB -0.362 27.363 27.740 -0.024 0.000 2.578 95 C HN -0.238 7.987 8.230 -0.007 0.000 0.580 96 T N 4.682 119.248 114.554 0.019 0.000 2.930 96 T HA 0.216 nan 4.350 nan 0.000 0.290 96 T C -1.318 173.407 174.700 0.042 0.000 1.052 96 T CA -1.297 60.822 62.100 0.031 0.000 1.017 96 T CB 1.920 70.808 68.868 0.033 0.000 1.137 96 T HN 0.023 8.275 8.240 0.019 0.000 0.511 97 L N 1.130 122.393 121.223 0.066 0.000 2.334 97 L HA 0.287 nan 4.340 nan 0.000 0.275 97 L C -0.827 176.138 176.870 0.159 0.000 1.036 97 L CA -0.438 54.462 54.840 0.101 0.000 0.807 97 L CB 1.296 43.422 42.059 0.112 0.000 1.231 97 L HN 0.173 8.444 8.230 0.069 0.000 0.438 98 N N 1.729 120.543 118.700 0.191 0.000 2.287 98 N HA 0.297 nan 4.740 nan 0.000 0.289 98 N C -1.709 173.984 175.510 0.304 0.000 1.066 98 N CA -0.105 53.052 53.050 0.177 0.000 0.841 98 N CB 2.196 40.729 38.487 0.076 0.000 1.599 98 N HN 0.158 8.630 8.380 0.154 0.000 0.476 99 F N 0.000 119.946 119.950 -0.007 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 99 F HN 0.000 8.233 8.300 -0.112 0.000 0.574