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_A 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 0.000 177.323 177.300 0.039 0.000 1.155 1 P CA 0.000 63.128 63.100 0.046 0.000 0.800 1 P CB 0.000 31.725 31.700 0.041 0.000 0.726 2 Q N 1.166 120.989 119.800 0.039 0.000 2.222 2 Q HA 0.352 nan 4.340 nan 0.000 0.252 2 Q C -1.221 174.804 176.000 0.043 0.000 0.926 2 Q CA -0.268 55.559 55.803 0.040 0.000 0.899 2 Q CB 1.009 29.773 28.738 0.044 0.000 1.250 2 Q HN 0.029 8.323 8.270 0.040 0.000 0.441 3 V N 3.559 123.498 119.914 0.041 0.000 2.531 3 V HA 0.338 nan 4.120 nan 0.000 0.301 3 V C -0.500 175.625 176.094 0.053 0.000 1.034 3 V CA -0.877 61.449 62.300 0.044 0.000 0.865 3 V CB 1.524 33.362 31.823 0.025 0.000 0.995 3 V HN 0.318 8.531 8.190 0.037 0.000 0.424 4 T N 2.334 116.941 114.554 0.089 0.000 2.897 4 T HA 0.385 nan 4.350 nan 0.000 0.278 4 T C 0.474 175.196 174.700 0.037 0.000 0.981 4 T CA -1.392 60.768 62.100 0.101 0.000 0.973 4 T CB 1.387 70.415 68.868 0.265 0.000 1.092 4 T HN -0.237 8.066 8.240 0.105 0.000 0.543 5 L N -0.752 120.393 121.223 -0.130 0.000 2.965 5 L HA 0.287 nan 4.340 nan 0.000 0.254 5 L C 0.001 176.710 176.870 -0.270 0.000 1.220 5 L CA 0.133 54.854 54.840 -0.198 0.000 1.023 5 L CB -0.479 41.433 42.059 -0.245 0.000 1.355 5 L HN 0.510 8.595 8.230 -0.241 0.000 0.545 6 W N -1.004 120.284 121.300 -0.021 0.000 2.519 6 W HA -0.127 nan 4.660 nan 0.000 0.266 6 W C 0.457 176.958 176.519 -0.029 0.000 1.253 6 W CA 0.933 58.264 57.345 -0.023 0.000 1.274 6 W CB 0.244 29.693 29.460 -0.018 0.000 1.114 6 W HN -0.015 8.177 8.180 0.141 0.072 0.596 7 Q N -1.200 118.691 119.800 0.151 0.000 2.458 7 Q HA 0.226 nan 4.340 nan 0.000 0.282 7 Q C -1.034 174.968 176.000 0.004 0.000 1.106 7 Q CA -1.430 54.413 55.803 0.066 0.000 0.814 7 Q CB 2.665 31.446 28.738 0.071 0.000 1.425 7 Q HN -0.702 7.615 8.270 0.136 0.034 0.437 8 R N 1.385 121.865 120.500 -0.034 0.000 2.585 8 R HA 0.029 nan 4.340 nan 0.000 0.275 8 R C -1.513 174.768 176.300 -0.032 0.000 1.018 8 R CA -1.097 54.964 56.100 -0.064 0.000 1.072 8 R CB -0.523 29.699 30.300 -0.129 0.000 0.953 8 R HN 0.228 8.475 8.270 -0.037 0.000 0.419 9 P HA 0.113 nan 4.420 nan 0.000 0.247 9 P C -2.020 175.291 177.300 0.018 0.000 1.756 9 P CA -0.602 62.497 63.100 -0.002 0.000 1.117 9 P CB -0.388 31.307 31.700 -0.009 0.000 1.869 10 L N 4.101 125.342 121.223 0.029 0.000 2.357 10 L HA 0.592 nan 4.340 nan 0.000 0.273 10 L C -0.920 175.982 176.870 0.053 0.000 1.080 10 L CA -0.549 54.334 54.840 0.071 0.000 0.803 10 L CB 0.922 43.028 42.059 0.079 0.000 1.174 10 L HN -0.465 7.753 8.230 0.019 0.024 0.443 11 V N 4.545 124.493 119.914 0.057 0.000 3.078 11 V HA 0.356 nan 4.120 nan 0.000 0.311 11 V C -1.674 174.434 176.094 0.022 0.000 1.138 11 V CA -2.000 60.314 62.300 0.023 0.000 1.007 11 V CB 5.122 36.942 31.823 -0.004 0.000 1.045 11 V HN 0.815 8.949 8.190 0.084 0.106 0.432 12 T N 6.620 121.180 114.554 0.011 0.000 2.817 12 T HA 0.607 nan 4.350 nan 0.000 0.293 12 T C -0.946 173.748 174.700 -0.009 0.000 0.964 12 T CA 0.499 62.601 62.100 0.003 0.000 1.085 12 T CB -0.396 68.477 68.868 0.008 0.000 0.921 12 T HN 0.341 8.586 8.240 0.008 0.000 0.502 13 I N -0.286 120.273 120.570 -0.020 0.000 2.693 13 I HA 1.060 nan 4.170 nan 0.000 0.303 13 I C -2.426 173.676 176.117 -0.026 0.000 1.025 13 I CA -2.480 58.805 61.300 -0.025 0.000 1.086 13 I CB 2.775 40.752 38.000 -0.038 0.000 1.268 13 I HN 0.958 9.038 8.210 -0.025 0.116 0.440 14 K N 3.802 124.190 120.400 -0.019 0.000 2.323 14 K HA 0.832 nan 4.320 nan 0.000 0.259 14 K C -2.408 174.174 176.600 -0.030 0.000 0.947 14 K CA -1.408 54.866 56.287 -0.023 0.000 0.819 14 K CB 3.467 35.960 32.500 -0.011 0.000 1.109 14 K HN 0.818 8.947 8.250 -0.012 0.113 0.429 15 I N 5.053 125.597 120.570 -0.043 0.000 2.680 15 I HA 0.315 nan 4.170 nan 0.000 0.291 15 I C -1.088 174.990 176.117 -0.065 0.000 1.244 15 I CA -0.889 60.378 61.300 -0.055 0.000 1.042 15 I CB 3.055 41.012 38.000 -0.071 0.000 1.277 15 I HN 0.853 9.035 8.210 -0.047 0.000 0.423 16 G N 7.850 116.612 108.800 -0.063 0.000 2.283 16 G HA2 -0.355 nan 3.960 nan 0.000 0.280 16 G HA3 -0.355 nan 3.960 nan 0.000 0.280 16 G C -0.099 174.770 174.900 -0.052 0.000 1.029 16 G CA 0.975 46.034 45.100 -0.069 0.000 0.840 16 G HN 1.051 9.308 8.290 -0.055 0.000 0.505 17 G N -2.835 105.942 108.800 -0.038 0.000 2.184 17 G HA2 -0.402 nan 3.960 nan 0.000 0.264 17 G HA3 -0.402 nan 3.960 nan 0.000 0.264 17 G C -0.582 174.299 174.900 -0.031 0.000 0.975 17 G CA 0.131 45.214 45.100 -0.029 0.000 0.642 17 G HN 0.260 8.511 8.290 -0.035 0.017 0.536 18 Q N -0.869 118.906 119.800 -0.041 0.000 2.348 18 Q HA 0.254 nan 4.340 nan 0.000 0.271 18 Q C -1.474 174.501 176.000 -0.041 0.000 1.067 18 Q CA -1.533 54.245 55.803 -0.042 0.000 0.839 18 Q CB 2.976 31.681 28.738 -0.055 0.000 1.354 18 Q HN 0.021 8.073 8.270 -0.049 0.189 0.447 19 L N 1.596 122.798 121.223 -0.036 0.000 2.282 19 L HA 0.506 nan 4.340 nan 0.000 0.288 19 L C -0.503 176.342 176.870 -0.042 0.000 1.033 19 L CA -0.335 54.486 54.840 -0.032 0.000 0.807 19 L CB 0.298 42.345 42.059 -0.020 0.000 1.209 19 L HN 0.214 8.423 8.230 -0.034 0.000 0.423 20 K N 3.266 123.636 120.400 -0.050 0.000 2.439 20 K HA 0.435 nan 4.320 nan 0.000 0.260 20 K C -2.296 174.271 176.600 -0.056 0.000 1.032 20 K CA -1.953 54.292 56.287 -0.070 0.000 0.882 20 K CB 4.452 36.885 32.500 -0.111 0.000 1.420 20 K HN 0.906 9.024 8.250 -0.044 0.106 0.455 21 E N -1.013 119.144 120.200 -0.072 0.000 2.227 21 E HA 0.688 nan 4.350 nan 0.000 0.268 21 E C -2.021 174.532 176.600 -0.078 0.000 0.907 21 E CA -1.724 54.670 56.400 -0.010 0.000 0.786 21 E CB 2.455 32.198 29.700 0.072 0.000 1.191 21 E HN 0.172 8.458 8.360 -0.123 0.000 0.411 22 A N 2.727 125.572 122.820 0.043 0.000 2.594 22 A HA 0.589 nan 4.320 nan 0.000 0.295 22 A C -2.793 174.927 177.584 0.226 0.000 1.071 22 A CA -0.966 51.099 52.037 0.046 0.000 0.685 22 A CB 3.835 22.813 19.000 -0.035 0.000 1.285 22 A HN 0.768 8.967 8.150 0.082 0.000 0.405 23 L N 0.402 121.808 121.223 0.305 0.000 2.289 23 L HA 0.761 nan 4.340 nan 0.000 0.285 23 L C -1.541 175.385 176.870 0.094 0.000 1.049 23 L CA -1.764 53.203 54.840 0.211 0.000 0.804 23 L CB 2.745 44.965 42.059 0.267 0.000 1.195 23 L HN 0.393 8.798 8.230 0.291 0.000 0.428 24 L N 6.258 127.510 121.223 0.047 0.000 2.385 24 L HA 0.138 nan 4.340 nan 0.000 0.281 24 L C -0.950 175.926 176.870 0.010 0.000 1.106 24 L CA 0.261 55.111 54.840 0.017 0.000 0.856 24 L CB -0.528 41.531 42.059 -0.000 0.000 1.186 24 L HN 0.593 8.849 8.230 0.044 0.000 0.453 25 D N 5.273 125.680 120.400 0.010 0.000 2.446 25 D HA 0.283 nan 4.640 nan 0.000 0.251 25 D C 0.646 176.943 176.300 -0.005 0.000 1.137 25 D CA -1.181 52.821 54.000 0.003 0.000 0.890 25 D CB 1.752 42.561 40.800 0.015 0.000 1.071 25 D HN 0.321 8.698 8.370 0.012 0.000 0.528 26 T N 0.472 115.019 114.554 -0.011 0.000 3.007 26 T HA -0.028 nan 4.350 nan 0.000 0.270 26 T C 0.915 175.608 174.700 -0.012 0.000 1.107 26 T CA 1.599 63.693 62.100 -0.009 0.000 1.118 26 T CB -0.324 68.538 68.868 -0.009 0.000 0.889 26 T HN 0.398 8.628 8.240 -0.016 0.000 0.506 27 G N 0.781 109.569 108.800 -0.019 0.000 2.880 27 G HA2 0.042 nan 3.960 nan 0.000 0.209 27 G HA3 0.042 nan 3.960 nan 0.000 0.209 27 G C -1.326 173.562 174.900 -0.021 0.000 1.157 27 G CA -0.281 44.805 45.100 -0.023 0.000 0.779 27 G HN -0.427 8.013 8.290 -0.020 -0.161 0.539 28 A N 0.292 123.103 122.820 -0.015 0.000 2.292 28 A HA 0.296 nan 4.320 nan 0.000 0.319 28 A C -0.576 177.002 177.584 -0.010 0.000 1.206 28 A CA -1.225 50.803 52.037 -0.015 0.000 0.835 28 A CB 1.322 20.318 19.000 -0.007 0.000 1.164 28 A HN -0.648 7.433 8.150 -0.010 0.062 0.505 29 D N 3.562 123.955 120.400 -0.012 0.000 2.149 29 D HA -0.171 nan 4.640 nan 0.000 0.201 29 D C -0.888 175.412 176.300 0.001 0.000 0.972 29 D CA 2.494 56.491 54.000 -0.005 0.000 0.835 29 D CB 0.370 41.167 40.800 -0.005 0.000 0.966 29 D HN 0.453 8.811 8.370 -0.020 0.000 0.476 30 D N -3.161 117.239 120.400 -0.000 0.000 2.374 30 D HA 0.264 nan 4.640 nan 0.000 0.239 30 D C -0.984 175.319 176.300 0.005 0.000 0.991 30 D CA -0.725 53.279 54.000 0.007 0.000 0.960 30 D CB 2.484 43.290 40.800 0.010 0.000 1.284 30 D HN -0.646 7.697 8.370 -0.007 0.023 0.512 31 T N 1.912 116.472 114.554 0.009 0.000 2.806 31 T HA 0.236 nan 4.350 nan 0.000 0.290 31 T C -1.011 173.690 174.700 0.002 0.000 0.966 31 T CA 0.373 62.475 62.100 0.003 0.000 1.060 31 T CB 0.844 69.714 68.868 0.003 0.000 0.927 31 T HN 0.405 8.695 8.240 0.016 -0.040 0.485 32 V N 6.658 126.566 119.914 -0.009 0.000 2.569 32 V HA 0.765 nan 4.120 nan 0.000 0.301 32 V C -1.798 174.270 176.094 -0.043 0.000 1.044 32 V CA -0.301 61.990 62.300 -0.015 0.000 0.874 32 V CB 1.908 33.725 31.823 -0.010 0.000 1.002 32 V HN 0.519 8.702 8.190 -0.012 0.000 0.424 33 L N 4.798 125.987 121.223 -0.057 0.000 2.342 33 L HA 0.772 nan 4.340 nan 0.000 0.271 33 L C -0.770 176.040 176.870 -0.098 0.000 1.008 33 L CA -1.760 53.020 54.840 -0.100 0.000 0.818 33 L CB 2.677 44.673 42.059 -0.106 0.000 1.296 33 L HN 1.018 9.225 8.230 -0.039 0.000 0.427 34 E N 1.982 122.104 120.200 -0.130 0.000 2.425 34 E HA -0.225 nan 4.350 nan 0.000 0.258 34 E C -0.025 176.513 176.600 -0.103 0.000 1.151 34 E CA 0.468 56.803 56.400 -0.109 0.000 0.958 34 E CB 0.590 30.213 29.700 -0.129 0.000 0.968 34 E HN 0.220 8.902 8.360 -0.174 -0.427 0.451 35 E N 0.488 120.636 120.200 -0.088 0.000 2.652 35 E HA -0.180 nan 4.350 nan 0.000 0.255 35 E C -0.869 175.671 176.600 -0.099 0.000 0.952 35 E CA 1.471 57.816 56.400 -0.092 0.000 0.947 35 E CB 0.188 29.843 29.700 -0.076 0.000 0.912 35 E HN 0.137 8.451 8.360 -0.076 0.000 0.489 36 M N -1.651 117.879 119.600 -0.117 0.000 2.682 36 M HA 0.292 nan 4.480 nan 0.000 0.272 36 M C -1.388 174.831 176.300 -0.136 0.000 1.232 36 M CA -1.087 54.142 55.300 -0.119 0.000 0.849 36 M CB 3.470 35.991 32.600 -0.132 0.000 1.695 36 M HN -0.619 7.594 8.290 -0.129 0.000 0.481 37 S N 1.533 117.166 115.700 -0.112 0.000 2.416 37 S HA 0.095 nan 4.470 nan 0.000 0.302 37 S C -0.837 173.673 174.600 -0.150 0.000 1.120 37 S CA 0.244 58.383 58.200 -0.101 0.000 1.067 37 S CB -0.153 63.010 63.200 -0.061 0.000 1.057 37 S HN 0.257 8.510 8.310 -0.095 0.000 0.518 38 L N 5.871 126.955 121.223 -0.232 0.000 2.331 38 L HA 0.500 nan 4.340 nan 0.000 0.275 38 L C -1.340 175.474 176.870 -0.093 0.000 1.022 38 L CA -3.430 51.228 54.840 -0.303 0.000 0.812 38 L CB 0.839 42.397 42.059 -0.834 0.000 1.257 38 L HN -0.118 7.979 8.230 -0.221 0.000 0.435 39 P HA 0.234 nan 4.420 nan 0.000 0.278 39 P C -0.751 176.691 177.300 0.235 0.000 1.258 39 P CA -0.385 62.775 63.100 0.100 0.000 0.811 39 P CB 0.713 32.447 31.700 0.058 0.000 1.063 40 G N -0.942 108.021 108.800 0.273 0.000 2.362 40 G HA2 -0.110 nan 3.960 nan 0.000 0.517 40 G HA3 -0.110 nan 3.960 nan 0.000 0.517 40 G C -1.714 173.372 174.900 0.310 0.000 1.256 40 G CA -0.736 44.532 45.100 0.280 0.000 1.027 40 G HN -0.123 8.305 8.290 0.231 0.000 0.491 41 R N -0.319 120.286 120.500 0.174 0.000 2.486 41 R HA 0.399 nan 4.340 nan 0.000 0.286 41 R C -0.880 175.370 176.300 -0.084 0.000 0.999 41 R CA -0.824 55.268 56.100 -0.014 0.000 0.993 41 R CB 1.041 31.297 30.300 -0.075 0.000 1.084 41 R HN 0.056 8.432 8.270 0.178 0.000 0.487 42 W N -3.043 118.053 121.300 -0.339 0.000 3.047 42 W HA 0.372 nan 4.660 nan 0.000 0.341 42 W C -2.005 174.338 176.519 -0.294 0.000 1.225 42 W CA -1.863 55.143 57.345 -0.565 0.000 1.150 42 W CB 1.643 30.426 29.460 -1.127 0.000 1.470 42 W HN -0.146 7.549 8.180 -0.808 0.000 0.578 43 K N -1.067 119.385 120.400 0.088 0.000 2.371 43 K HA 0.527 nan 4.320 nan 0.000 0.251 43 K C -2.399 174.384 176.600 0.304 0.000 0.934 43 K CA -3.238 53.072 56.287 0.038 0.000 0.798 43 K CB 1.939 34.435 32.500 -0.007 0.000 1.204 43 K HN 0.079 8.402 8.250 0.121 0.000 0.427 44 P HA 0.205 nan 4.420 nan 0.000 0.269 44 P C -1.556 175.828 177.300 0.140 0.000 1.209 44 P CA -0.160 63.095 63.100 0.259 0.000 0.776 44 P CB 0.477 32.289 31.700 0.187 0.000 0.876 45 K N 2.066 122.539 120.400 0.122 0.000 2.536 45 K HA 0.308 nan 4.320 nan 0.000 0.269 45 K C -2.080 174.581 176.600 0.101 0.000 0.965 45 K CA -0.864 55.480 56.287 0.095 0.000 0.860 45 K CB 4.007 36.558 32.500 0.085 0.000 1.423 45 K HN 0.807 9.038 8.250 0.125 0.094 0.438 46 M N 3.020 122.692 119.600 0.120 0.000 2.393 46 M HA 0.767 nan 4.480 nan 0.000 0.316 46 M C -1.093 175.331 176.300 0.206 0.000 1.087 46 M CA -0.862 54.542 55.300 0.173 0.000 0.937 46 M CB 2.697 35.419 32.600 0.203 0.000 1.668 46 M HN 0.021 8.381 8.290 0.116 0.000 0.438 47 I N -3.560 117.108 120.570 0.163 0.000 3.002 47 I HA 0.635 nan 4.170 nan 0.000 0.310 47 I C -2.360 173.629 176.117 -0.213 0.000 1.087 47 I CA -2.719 58.596 61.300 0.025 0.000 1.017 47 I CB 4.019 42.012 38.000 -0.013 0.000 1.226 47 I HN 0.865 9.170 8.210 0.158 0.000 0.443 48 G N -0.191 108.268 108.800 -0.568 0.000 2.489 48 G HA2 0.757 nan 3.960 nan 0.000 0.327 48 G HA3 0.757 nan 3.960 nan 0.000 0.327 48 G C -1.199 173.424 174.900 -0.461 0.000 1.189 48 G CA -1.234 43.255 45.100 -1.019 0.000 0.962 48 G HN 0.263 8.329 8.290 -0.373 0.000 0.486 49 G N -1.460 107.121 108.800 -0.365 0.000 2.782 49 G HA2 0.415 nan 3.960 nan 0.000 0.304 49 G HA3 0.415 nan 3.960 nan 0.000 0.304 49 G C -1.096 173.722 174.900 -0.135 0.000 1.315 49 G CA -0.701 44.286 45.100 -0.188 0.000 0.791 49 G HN 0.364 8.307 8.290 -0.410 0.101 0.519 50 I N 1.072 121.594 120.570 -0.080 0.000 2.505 50 I HA -0.160 nan 4.170 nan 0.000 0.287 50 I C 0.237 176.335 176.117 -0.032 0.000 1.104 50 I CA 1.957 63.227 61.300 -0.050 0.000 1.387 50 I CB -0.668 37.310 38.000 -0.037 0.000 1.404 50 I HN 0.354 8.522 8.210 -0.071 0.000 0.528 51 G N 6.753 115.543 108.800 -0.016 0.000 2.380 51 G HA2 -0.163 nan 3.960 nan 0.000 0.197 51 G HA3 -0.163 nan 3.960 nan 0.000 0.197 51 G C -1.050 173.871 174.900 0.034 0.000 1.001 51 G CA -0.674 44.430 45.100 0.007 0.000 0.668 51 G HN 0.572 8.853 8.290 -0.016 0.000 0.483 52 G N -0.479 108.338 108.800 0.029 0.000 2.291 52 G HA2 -0.051 nan 3.960 nan 0.000 0.249 52 G HA3 -0.051 nan 3.960 nan 0.000 0.249 52 G C -3.129 171.826 174.900 0.093 0.000 1.340 52 G CA -0.234 44.947 45.100 0.134 0.000 1.017 52 G HN -0.629 7.588 8.290 -0.032 0.054 0.470 53 F N 0.261 120.215 119.950 0.007 0.000 2.561 53 F HA 0.881 nan 4.527 nan 0.000 0.321 53 F C -0.423 175.382 175.800 0.008 0.000 1.065 53 F CA -1.837 56.168 58.000 0.008 0.000 0.934 53 F CB 3.723 42.729 39.000 0.009 0.000 1.215 53 F HN -0.247 8.254 8.300 0.335 0.000 0.471 54 I N -3.141 117.537 120.570 0.180 0.000 3.042 54 I HA 0.593 nan 4.170 nan 0.000 0.310 54 I C -2.411 173.775 176.117 0.116 0.000 1.117 54 I CA -1.885 59.484 61.300 0.116 0.000 1.003 54 I CB 4.232 42.265 38.000 0.054 0.000 1.228 54 I HN 0.955 9.147 8.210 0.146 0.105 0.443 55 K N 3.362 123.810 120.400 0.080 0.000 2.183 55 K HA 0.562 nan 4.320 nan 0.000 0.274 55 K C -1.617 175.007 176.600 0.039 0.000 1.009 55 K CA -1.000 55.330 56.287 0.070 0.000 0.888 55 K CB 1.167 33.704 32.500 0.061 0.000 1.078 55 K HN -0.145 8.142 8.250 0.063 0.000 0.459 56 V N 0.283 120.223 119.914 0.043 0.000 3.141 56 V HA 0.767 nan 4.120 nan 0.000 0.312 56 V C -2.065 174.034 176.094 0.009 0.000 1.157 56 V CA -3.164 59.141 62.300 0.009 0.000 1.041 56 V CB 4.493 36.331 31.823 0.025 0.000 1.071 56 V HN 1.114 9.227 8.190 0.068 0.118 0.441 57 R N -1.485 118.974 120.500 -0.068 0.000 2.312 57 R HA 0.521 nan 4.340 nan 0.000 0.311 57 R C -1.512 174.814 176.300 0.044 0.000 1.004 57 R CA -1.408 54.642 56.100 -0.084 0.000 0.902 57 R CB 1.508 31.455 30.300 -0.588 0.000 1.073 57 R HN 0.546 8.770 8.270 -0.077 0.000 0.457 58 Q N 4.545 124.392 119.800 0.079 0.000 2.278 58 Q HA 0.476 nan 4.340 nan 0.000 0.257 58 Q C -1.459 174.545 176.000 0.005 0.000 0.928 58 Q CA -0.866 54.992 55.803 0.091 0.000 0.932 58 Q CB 2.499 31.286 28.738 0.082 0.000 1.221 58 Q HN 0.884 9.128 8.270 0.156 0.120 0.434 59 Y N 7.077 127.441 120.300 0.106 0.000 2.364 59 Y HA 0.237 nan 4.550 nan 0.000 0.340 59 Y C -1.628 174.313 175.900 0.068 0.000 0.975 59 Y CA -0.996 57.168 58.100 0.107 0.000 1.089 59 Y CB 2.641 41.148 38.460 0.078 0.000 1.192 59 Y HN 1.002 9.505 8.280 0.372 0.000 0.454 60 D N 1.344 121.861 120.400 0.196 0.000 2.385 60 D HA 0.147 nan 4.640 nan 0.000 0.254 60 D C -0.429 175.942 176.300 0.118 0.000 1.053 60 D CA -0.741 53.335 54.000 0.126 0.000 0.992 60 D CB 1.583 42.430 40.800 0.078 0.000 1.145 60 D HN 0.094 8.575 8.370 0.184 0.000 0.523 61 Q N -2.669 117.179 119.800 0.081 0.000 2.434 61 Q HA -0.397 nan 4.340 nan 0.000 0.299 61 Q C -0.884 175.153 176.000 0.061 0.000 1.286 61 Q CA 0.936 56.777 55.803 0.062 0.000 0.872 61 Q CB -0.902 27.867 28.738 0.051 0.000 1.193 61 Q HN 0.480 8.793 8.270 0.071 0.000 0.466 62 I N -1.715 118.892 120.570 0.062 0.000 2.385 62 I HA 0.158 nan 4.170 nan 0.000 0.294 62 I C -2.027 174.100 176.117 0.017 0.000 0.988 62 I CA -1.387 59.934 61.300 0.035 0.000 1.265 62 I CB 2.143 40.157 38.000 0.022 0.000 1.388 62 I HN -0.123 8.029 8.210 0.068 0.098 0.480 63 L N 8.735 129.963 121.223 0.008 0.000 2.331 63 L HA 0.578 nan 4.340 nan 0.000 0.278 63 L C -1.762 175.105 176.870 -0.005 0.000 1.106 63 L CA 0.163 55.007 54.840 0.006 0.000 0.824 63 L CB 0.735 42.797 42.059 0.006 0.000 1.142 63 L HN 0.130 8.363 8.230 0.004 0.000 0.443 64 I N 4.869 125.439 120.570 0.001 0.000 2.608 64 I HA 0.523 nan 4.170 nan 0.000 0.295 64 I C -2.357 173.765 176.117 0.009 0.000 1.049 64 I CA -1.377 59.919 61.300 -0.005 0.000 1.063 64 I CB 3.161 41.155 38.000 -0.010 0.000 1.248 64 I HN 0.831 9.047 8.210 0.010 0.000 0.424 65 E N 5.490 125.694 120.200 0.007 0.000 2.165 65 E HA 0.697 nan 4.350 nan 0.000 0.266 65 E C -1.874 174.736 176.600 0.017 0.000 0.889 65 E CA -1.601 54.815 56.400 0.027 0.000 0.756 65 E CB 2.887 32.603 29.700 0.027 0.000 1.131 65 E HN 0.602 8.959 8.360 -0.004 0.000 0.411 66 I N 6.999 127.581 120.570 0.019 0.000 2.439 66 I HA 0.417 nan 4.170 nan 0.000 0.283 66 I C -0.320 175.757 176.117 -0.067 0.000 1.023 66 I CA -0.952 60.329 61.300 -0.033 0.000 1.100 66 I CB 1.075 39.035 38.000 -0.066 0.000 1.238 66 I HN 0.697 8.835 8.210 0.054 0.105 0.445 67 C N 7.419 126.698 119.300 -0.034 0.000 0.168 67 C HA -0.307 nan 4.460 nan 0.000 0.017 67 C C 1.545 176.635 174.990 0.168 0.000 0.171 67 C CA 1.643 60.683 59.018 0.037 0.000 0.499 67 C CB -0.437 27.279 27.740 -0.041 0.000 3.212 67 C HN 0.836 9.053 8.230 -0.021 0.000 1.118 68 G N 1.741 110.721 108.800 0.301 0.000 3.452 68 G HA2 -0.027 nan 3.960 nan 0.000 0.258 68 G HA3 -0.027 nan 3.960 nan 0.000 0.258 68 G C -1.720 173.302 174.900 0.203 0.000 1.305 68 G CA 0.280 45.494 45.100 0.191 0.000 1.514 68 G HN 0.294 8.810 8.290 0.377 0.000 0.593 69 H N 0.214 119.286 119.070 0.004 0.000 2.547 69 H HA 0.143 nan 4.556 nan 0.000 0.342 69 H C -1.247 174.083 175.328 0.003 0.000 1.048 69 H CA -1.370 54.681 56.048 0.005 0.000 1.204 69 H CB 2.873 32.639 29.762 0.006 0.000 1.493 69 H HN -0.275 8.094 8.280 0.296 0.088 0.511 70 K N 3.827 124.295 120.400 0.112 0.000 2.118 70 K HA 0.525 nan 4.320 nan 0.000 0.267 70 K C -1.405 175.232 176.600 0.062 0.000 0.991 70 K CA -0.258 56.068 56.287 0.066 0.000 0.916 70 K CB 1.343 33.866 32.500 0.037 0.000 1.041 70 K HN 0.520 8.820 8.250 0.083 0.000 0.455 71 A N 3.263 126.109 122.820 0.044 0.000 2.572 71 A HA 0.613 nan 4.320 nan 0.000 0.295 71 A C -2.445 175.155 177.584 0.026 0.000 1.072 71 A CA -0.889 51.170 52.037 0.036 0.000 0.691 71 A CB 3.814 22.835 19.000 0.035 0.000 1.291 71 A HN 0.922 9.093 8.150 0.035 0.000 0.404 72 I N -0.409 120.177 120.570 0.026 0.000 2.509 72 I HA 0.663 nan 4.170 nan 0.000 0.293 72 I C -0.593 175.541 176.117 0.028 0.000 1.020 72 I CA -1.574 59.741 61.300 0.026 0.000 1.088 72 I CB 2.416 40.432 38.000 0.026 0.000 1.267 72 I HN -0.268 8.196 8.210 0.027 -0.238 0.430 73 G N 4.898 113.717 108.800 0.032 0.000 2.548 73 G HA2 0.080 nan 3.960 nan 0.000 0.301 73 G HA3 0.080 nan 3.960 nan 0.000 0.301 73 G C -2.784 172.146 174.900 0.050 0.000 1.349 73 G CA 0.362 45.484 45.100 0.037 0.000 0.792 73 G HN 0.454 8.659 8.290 0.032 0.105 0.481 74 T N 2.065 116.651 114.554 0.054 0.000 2.851 74 T HA 0.436 nan 4.350 nan 0.000 0.298 74 T C -0.613 174.130 174.700 0.071 0.000 0.977 74 T CA 1.297 63.442 62.100 0.075 0.000 1.126 74 T CB -0.034 68.873 68.868 0.065 0.000 0.916 74 T HN -0.121 8.146 8.240 0.045 0.000 0.529 75 V N 2.342 122.317 119.914 0.102 0.000 2.769 75 V HA 0.972 nan 4.120 nan 0.000 0.312 75 V C -1.935 174.238 176.094 0.132 0.000 1.061 75 V CA -2.712 59.634 62.300 0.078 0.000 0.931 75 V CB 3.222 35.058 31.823 0.022 0.000 1.010 75 V HN 0.798 9.080 8.190 0.153 0.000 0.433 76 L N 4.555 125.828 121.223 0.083 0.000 2.307 76 L HA 0.794 nan 4.340 nan 0.000 0.284 76 L C -1.371 175.533 176.870 0.057 0.000 1.023 76 L CA -1.360 53.535 54.840 0.091 0.000 0.810 76 L CB 1.760 43.850 42.059 0.052 0.000 1.231 76 L HN -0.149 8.108 8.230 0.045 0.000 0.423 77 V N 4.020 123.979 119.914 0.075 0.000 2.555 77 V HA 0.804 nan 4.120 nan 0.000 0.302 77 V C -1.332 174.743 176.094 -0.031 0.000 1.038 77 V CA -1.733 60.567 62.300 0.000 0.000 0.887 77 V CB 2.496 34.313 31.823 -0.011 0.000 0.991 77 V HN 0.900 9.057 8.190 0.125 0.108 0.434 78 G N 3.000 111.771 108.800 -0.049 0.000 2.321 78 G HA2 0.347 nan 3.960 nan 0.000 0.296 78 G HA3 0.347 nan 3.960 nan 0.000 0.296 78 G C -3.521 171.354 174.900 -0.041 0.000 1.287 78 G CA 1.000 46.072 45.100 -0.047 0.000 0.846 78 G HN 0.911 9.168 8.290 -0.055 0.000 0.508 79 P HA 0.149 nan 4.420 nan 0.000 0.212 79 P C -1.492 175.804 177.300 -0.007 0.000 1.816 79 P CA -0.954 62.136 63.100 -0.018 0.000 0.944 79 P CB -1.532 30.162 31.700 -0.010 0.000 1.896 80 T N 2.181 116.727 114.554 -0.014 0.000 2.882 80 T HA 0.299 nan 4.350 nan 0.000 0.287 80 T C -0.957 173.752 174.700 0.015 0.000 1.014 80 T CA -2.988 59.114 62.100 0.002 0.000 1.049 80 T CB 0.778 69.643 68.868 -0.005 0.000 1.001 80 T HN -0.461 7.696 8.240 -0.029 0.066 0.525 81 P HA 0.075 nan 4.420 nan 0.000 0.229 81 P C -1.511 175.892 177.300 0.171 0.000 1.160 81 P CA 0.949 64.103 63.100 0.090 0.000 0.777 81 P CB 0.456 32.214 31.700 0.097 0.000 0.814 82 F N -2.249 117.689 119.950 -0.021 0.000 2.641 82 F HA 0.075 nan 4.527 nan 0.000 0.308 82 F C -2.562 173.224 175.800 -0.023 0.000 1.105 82 F CA -1.217 56.770 58.000 -0.021 0.000 0.964 82 F CB 3.270 42.258 39.000 -0.020 0.000 1.294 82 F HN -0.701 7.630 8.300 0.121 0.041 0.442 83 N N 2.981 121.219 118.700 -0.771 0.000 2.497 83 N HA 0.332 nan 4.740 nan 0.000 0.271 83 N C -1.828 173.624 175.510 -0.097 0.000 1.142 83 N CA 0.624 53.453 53.050 -0.368 0.000 0.965 83 N CB 0.541 38.770 38.487 -0.430 0.000 1.077 83 N HN 0.319 7.544 8.380 -1.925 0.000 0.462 84 V N 4.559 124.460 119.914 -0.022 0.000 2.531 84 V HA 0.628 nan 4.120 nan 0.000 0.301 84 V C -1.135 174.966 176.094 0.011 0.000 1.034 84 V CA -0.951 61.376 62.300 0.045 0.000 0.865 84 V CB 2.844 34.697 31.823 0.050 0.000 0.995 84 V HN 0.924 8.975 8.190 -0.051 0.109 0.424 85 I N 7.218 127.799 120.570 0.018 0.000 2.304 85 I HA 0.492 nan 4.170 nan 0.000 0.291 85 I C -0.696 175.424 176.117 0.006 0.000 1.018 85 I CA -2.521 58.781 61.300 0.003 0.000 1.260 85 I CB -0.838 37.160 38.000 -0.003 0.000 1.390 85 I HN 0.922 9.156 8.210 0.039 0.000 0.475 86 G N 4.932 113.734 108.800 0.003 0.000 2.613 86 G HA2 0.592 nan 3.960 nan 0.000 0.303 86 G HA3 0.592 nan 3.960 nan 0.000 0.303 86 G C 0.034 174.936 174.900 0.003 0.000 1.312 86 G CA -1.618 43.484 45.100 0.003 0.000 1.036 86 G HN 0.283 8.574 8.290 0.002 0.000 0.513 87 R N 0.040 120.542 120.500 0.004 0.000 2.189 87 R HA -0.378 nan 4.340 nan 0.000 0.223 87 R C 2.559 178.865 176.300 0.009 0.000 1.092 87 R CA 3.717 59.820 56.100 0.006 0.000 0.989 87 R CB -0.047 30.256 30.300 0.006 0.000 0.876 87 R HN 0.691 8.857 8.270 0.002 0.105 0.457 88 N N 0.247 118.954 118.700 0.011 0.000 2.192 88 N HA -0.296 nan 4.740 nan 0.000 0.188 88 N C 0.907 176.426 175.510 0.015 0.000 1.013 88 N CA 2.955 56.013 53.050 0.014 0.000 0.863 88 N CB -0.613 37.884 38.487 0.017 0.000 0.990 88 N HN -0.315 8.056 8.380 0.009 0.015 0.430 89 L N -2.852 118.377 121.223 0.011 0.000 2.470 89 L HA 0.111 nan 4.340 nan 0.000 0.219 89 L C 1.413 178.288 176.870 0.008 0.000 1.071 89 L CA 1.002 55.848 54.840 0.010 0.000 0.850 89 L CB 0.760 42.822 42.059 0.005 0.000 1.040 89 L HN -0.628 7.585 8.230 0.009 0.022 0.475 90 L N -0.387 120.838 121.223 0.004 0.000 2.131 90 L HA -0.473 nan 4.340 nan 0.000 0.210 90 L C 1.869 178.746 176.870 0.011 0.000 1.092 90 L CA 3.795 58.636 54.840 0.001 0.000 0.759 90 L CB -0.584 41.476 42.059 0.001 0.000 0.903 90 L HN -0.207 7.960 8.230 0.004 0.065 0.435 91 T N -4.832 109.731 114.554 0.015 0.000 2.915 91 T HA -0.256 nan 4.350 nan 0.000 0.269 91 T C 2.548 177.264 174.700 0.026 0.000 1.071 91 T CA 3.020 65.131 62.100 0.020 0.000 1.132 91 T CB -0.690 68.189 68.868 0.018 0.000 0.878 91 T HN 0.088 8.334 8.240 0.013 0.002 0.479 92 Q N 1.056 120.872 119.800 0.027 0.000 2.269 92 Q HA -0.042 nan 4.340 nan 0.000 0.201 92 Q C 1.471 177.506 176.000 0.058 0.000 0.946 92 Q CA 2.092 57.917 55.803 0.037 0.000 0.877 92 Q CB 0.669 29.428 28.738 0.035 0.000 0.963 92 Q HN -0.264 7.858 8.270 0.022 0.161 0.472 93 I N -8.802 111.802 120.570 0.056 0.000 3.812 93 I HA 0.246 nan 4.170 nan 0.000 0.320 93 I C -0.213 175.968 176.117 0.106 0.000 1.276 93 I CA -0.642 60.721 61.300 0.106 0.000 1.164 93 I CB 0.059 38.075 38.000 0.027 0.000 1.009 93 I HN -0.637 7.592 8.210 0.032 0.000 0.431 94 G N -0.179 108.660 108.800 0.064 0.000 2.149 94 G HA2 -0.431 nan 3.960 nan 0.000 0.235 94 G HA3 -0.431 nan 3.960 nan 0.000 0.235 94 G C -0.383 174.542 174.900 0.041 0.000 1.018 94 G CA 0.073 45.206 45.100 0.056 0.000 0.728 94 G HN -0.671 7.464 8.290 0.050 0.185 0.508 95 C N -1.493 117.822 119.300 0.026 0.000 2.601 95 C HA 0.193 nan 4.460 nan 0.000 0.409 95 C C 0.170 175.173 174.990 0.021 0.000 1.293 95 C CA 1.241 60.269 59.018 0.017 0.000 2.101 95 C CB 0.533 28.273 27.740 0.000 0.000 2.639 95 C HN -0.167 8.077 8.230 0.022 0.000 0.592 96 T N 6.767 121.335 114.554 0.024 0.000 2.900 96 T HA 0.257 nan 4.350 nan 0.000 0.295 96 T C -0.875 173.847 174.700 0.037 0.000 1.044 96 T CA -0.223 61.894 62.100 0.028 0.000 0.995 96 T CB 1.389 70.273 68.868 0.026 0.000 1.072 96 T HN 0.158 8.412 8.240 0.024 0.000 0.473 97 L N 3.488 124.742 121.223 0.052 0.000 2.322 97 L HA 0.331 nan 4.340 nan 0.000 0.279 97 L C -0.776 176.159 176.870 0.108 0.000 1.036 97 L CA -0.546 54.344 54.840 0.084 0.000 0.807 97 L CB 1.120 43.245 42.059 0.109 0.000 1.226 97 L HN 0.214 8.474 8.230 0.050 0.000 0.433 98 N N 1.856 120.636 118.700 0.133 0.000 2.371 98 N HA 0.234 nan 4.740 nan 0.000 0.291 98 N C -1.587 174.069 175.510 0.243 0.000 1.053 98 N CA 0.231 53.351 53.050 0.116 0.000 0.870 98 N CB 1.961 40.478 38.487 0.050 0.000 1.503 98 N HN 0.115 8.568 8.380 0.122 0.000 0.485 99 F N 0.000 119.945 119.950 -0.009 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 -0.009 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 99 F HN 0.000 8.222 8.300 -0.131 0.000 0.574