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 1kqs_1_P DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 S N -1.306 114.392 115.700 -0.003 0.000 2.501 2 S HA 0.344 4.814 4.470 -0.000 0.000 0.220 2 S C 0.687 175.285 174.600 -0.002 0.000 0.997 2 S CA 0.791 58.990 58.200 -0.003 0.000 0.919 2 S CB -0.185 63.012 63.200 -0.003 0.000 0.778 2 S HN 0.731 nan 8.310 nan 0.000 0.523 3 S N 0.411 116.110 115.700 -0.003 0.000 2.638 3 S HA 0.628 5.098 4.470 -0.000 0.000 0.274 3 S C -0.787 173.813 174.600 0.000 0.000 1.157 3 S CA -0.865 57.334 58.200 -0.002 0.000 0.826 3 S CB 1.284 64.481 63.200 -0.005 0.000 1.139 3 S HN 0.101 nan 8.310 nan 0.000 0.474 4 N N -0.288 118.414 118.700 0.003 0.000 2.497 4 N HA 0.340 5.080 4.740 -0.000 0.000 0.284 4 N C 0.191 175.709 175.510 0.015 0.000 1.459 4 N CA 0.023 53.078 53.050 0.009 0.000 0.899 4 N CB 0.539 39.032 38.487 0.011 0.000 1.316 4 N HN 0.914 nan 8.380 nan 0.000 0.500 5 G N 0.291 109.093 108.800 0.003 0.000 2.599 5 G HA2 0.202 4.162 3.960 -0.000 0.000 0.264 5 G HA3 0.202 4.162 3.960 -0.000 0.000 0.264 5 G C -1.378 173.514 174.900 -0.013 0.000 1.200 5 G CA -0.903 44.194 45.100 -0.004 0.000 0.896 5 G HN 0.093 nan 8.290 nan 0.000 0.536 6 P HA -0.024 nan 4.420 nan 0.000 0.218 6 P C 1.441 178.613 177.300 -0.214 0.000 1.149 6 P CA 0.772 63.762 63.100 -0.184 0.000 0.817 6 P CB 0.155 31.683 31.700 -0.286 0.000 0.785 7 L N -0.967 120.177 121.223 -0.133 0.000 2.629 7 L HA 0.117 4.457 4.340 -0.000 0.000 0.230 7 L C 1.092 177.922 176.870 -0.066 0.000 1.151 7 L CA -0.129 54.646 54.840 -0.109 0.000 0.924 7 L CB -0.596 41.409 42.059 -0.091 0.000 1.137 7 L HN 0.041 nan 8.230 nan 0.000 0.457 8 E N 1.845 122.017 120.200 -0.048 0.000 2.324 8 E HA 0.070 4.420 4.350 -0.000 0.000 0.271 8 E C 0.829 177.415 176.600 -0.024 0.000 1.028 8 E CA 0.713 57.097 56.400 -0.026 0.000 0.890 8 E CB 0.975 30.667 29.700 -0.012 0.000 1.004 8 E HN 0.368 nan 8.360 nan 0.000 0.431 9 G N 3.963 112.750 108.800 -0.021 0.000 2.246 9 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.273 9 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.273 9 G C 0.555 175.442 174.900 -0.022 0.000 1.055 9 G CA 0.873 45.963 45.100 -0.017 0.000 0.851 9 G HN 0.696 nan 8.290 nan 0.000 0.500 10 T N -3.313 111.222 114.554 -0.032 0.000 3.132 10 T HA 0.351 4.701 4.350 -0.000 0.000 0.274 10 T C 1.696 176.377 174.700 -0.032 0.000 1.011 10 T CA 0.669 62.746 62.100 -0.038 0.000 0.899 10 T CB 0.405 69.235 68.868 -0.063 0.000 1.089 10 T HN 0.376 nan 8.240 nan 0.000 0.543 11 R N 1.488 121.973 120.500 -0.025 0.000 2.094 11 R HA -0.089 4.251 4.340 -0.000 0.000 0.239 11 R C 2.351 178.641 176.300 -0.017 0.000 1.137 11 R CA 2.306 58.394 56.100 -0.020 0.000 0.943 11 R CB -1.170 29.121 30.300 -0.016 0.000 0.850 11 R HN 0.512 nan 8.270 nan 0.000 0.433 12 G N 1.673 110.465 108.800 -0.012 0.000 2.484 12 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.215 12 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.215 12 G C 1.365 176.260 174.900 -0.007 0.000 1.219 12 G CA 1.239 46.334 45.100 -0.008 0.000 0.791 12 G HN 0.552 nan 8.290 nan 0.000 0.550 13 K N 0.151 120.547 120.400 -0.007 0.000 2.360 13 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 13 K C 1.376 177.967 176.600 -0.015 0.000 1.046 13 K CA 0.933 57.218 56.287 -0.004 0.000 0.945 13 K CB -0.221 32.281 32.500 0.003 0.000 0.750 13 K HN 0.362 nan 8.250 nan 0.000 0.464 14 L N 0.925 122.132 121.223 -0.027 0.000 3.062 14 L HA 0.319 4.659 4.340 -0.000 0.000 0.255 14 L C -0.229 176.626 176.870 -0.026 0.000 1.274 14 L CA -0.481 54.336 54.840 -0.038 0.000 1.047 14 L CB 0.330 42.351 42.059 -0.063 0.000 1.402 14 L HN 0.132 nan 8.230 nan 0.000 0.550 15 K N 0.648 121.039 120.400 -0.015 0.000 2.426 15 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 15 K C -0.891 175.707 176.600 -0.003 0.000 0.941 15 K CA -0.611 55.670 56.287 -0.010 0.000 0.808 15 K CB 2.348 34.842 32.500 -0.010 0.000 1.265 15 K HN 0.035 nan 8.250 nan 0.000 0.432 16 N N 1.626 120.325 118.700 -0.001 0.000 2.466 16 N HA 0.189 4.929 4.740 -0.000 0.000 0.294 16 N C -1.211 174.300 175.510 0.002 0.000 1.129 16 N CA -0.753 52.299 53.050 0.003 0.000 0.931 16 N CB 1.194 39.683 38.487 0.004 0.000 1.193 16 N HN 0.244 nan 8.380 nan 0.000 0.500 17 K N 1.995 122.397 120.400 0.003 0.000 2.401 17 K HA 0.101 4.421 4.320 -0.000 0.000 0.278 17 K C -1.677 174.924 176.600 0.002 0.000 1.018 17 K CA -1.413 54.875 56.287 0.002 0.000 0.981 17 K CB 0.610 33.112 32.500 0.003 0.000 0.933 17 K HN 0.287 nan 8.250 nan 0.000 0.477 18 P HA -0.280 nan 4.420 nan 0.000 0.222 18 P C 0.411 177.712 177.300 0.001 0.000 1.155 18 P CA 1.656 64.756 63.100 0.001 0.000 0.890 18 P CB 0.204 31.904 31.700 0.000 0.000 0.790 19 R N -1.154 119.347 120.500 0.002 0.000 2.193 19 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 19 R C 1.040 177.341 176.300 0.003 0.000 1.055 19 R CA 0.932 57.034 56.100 0.002 0.000 0.995 19 R CB -0.299 30.003 30.300 0.003 0.000 0.893 19 R HN 0.293 nan 8.270 nan 0.000 0.459 20 D N 0.472 120.875 120.400 0.004 0.000 2.328 20 D HA -0.036 4.604 4.640 -0.000 0.000 0.221 20 D C 0.462 176.764 176.300 0.005 0.000 1.072 20 D CA 0.056 54.059 54.000 0.005 0.000 0.850 20 D CB 0.212 41.017 40.800 0.007 0.000 0.922 20 D HN 0.052 nan 8.370 nan 0.000 0.516 21 R N 1.235 121.737 120.500 0.003 0.000 2.734 21 R HA 0.277 4.617 4.340 -0.000 0.000 0.266 21 R C 0.534 176.835 176.300 0.002 0.000 1.044 21 R CA 0.907 57.008 56.100 0.002 0.000 1.128 21 R CB 0.310 30.610 30.300 0.001 0.000 1.010 21 R HN 0.199 nan 8.270 nan 0.000 0.461 22 G N 1.324 110.125 108.800 0.002 0.000 2.730 22 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.686 22 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.686 22 G C -0.673 174.228 174.900 0.002 0.000 1.343 22 G CA -0.348 44.753 45.100 0.002 0.000 0.826 22 G HN 0.691 nan 8.290 nan 0.000 0.582 23 T N 1.844 116.399 114.554 0.001 0.000 2.830 23 T HA 0.330 4.680 4.350 -0.000 0.000 0.282 23 T C 1.192 175.891 174.700 -0.001 0.000 1.024 23 T CA 1.073 63.173 62.100 0.000 0.000 1.144 23 T CB 0.175 69.043 68.868 0.000 0.000 1.035 23 T HN 1.007 nan 8.240 nan 0.000 0.507 24 S N 4.333 120.031 115.700 -0.004 0.000 2.632 24 S HA 0.378 4.848 4.470 -0.000 0.000 0.267 24 S C -1.984 172.613 174.600 -0.005 0.000 1.276 24 S CA -1.202 56.995 58.200 -0.005 0.000 0.998 24 S CB 0.404 63.597 63.200 -0.012 0.000 0.953 24 S HN 0.508 nan 8.310 nan 0.000 0.547 25 P HA 0.211 nan 4.420 nan 0.000 0.268 25 P C -2.039 175.260 177.300 -0.002 0.000 1.205 25 P CA -0.971 62.129 63.100 -0.001 0.000 0.771 25 P CB 0.021 31.722 31.700 0.002 0.000 0.858 26 P HA -0.082 nan 4.420 nan 0.000 0.231 26 P C 1.467 178.768 177.300 0.002 0.000 1.168 26 P CA 0.547 63.647 63.100 -0.000 0.000 0.779 26 P CB 0.191 31.892 31.700 0.001 0.000 0.844 27 Q N 1.604 121.405 119.800 0.001 0.000 2.096 27 Q HA -0.226 4.114 4.340 -0.000 0.000 0.208 27 Q C 2.175 178.177 176.000 0.003 0.000 0.993 27 Q CA 2.044 57.846 55.803 -0.001 0.000 0.862 27 Q CB -0.504 28.232 28.738 -0.003 0.000 0.915 27 Q HN 0.251 nan 8.270 nan 0.000 0.416 28 R N -0.982 119.525 120.500 0.012 0.000 2.307 28 R HA 0.189 4.529 4.340 -0.000 0.000 0.199 28 R C 1.561 177.889 176.300 0.047 0.000 1.000 28 R CA 0.849 56.968 56.100 0.031 0.000 1.023 28 R CB -0.116 30.208 30.300 0.040 0.000 0.908 28 R HN 0.200 nan 8.270 nan 0.000 0.473 29 A N 0.909 123.745 122.820 0.026 0.000 2.178 29 A HA 0.166 4.486 4.320 -0.000 0.000 0.211 29 A C 1.701 179.325 177.584 0.066 0.000 1.157 29 A CA 0.200 52.256 52.037 0.032 0.000 0.780 29 A CB 0.413 19.413 19.000 0.000 0.000 0.828 29 A HN 0.169 nan 8.150 nan 0.000 0.476 30 V N -0.321 119.622 119.914 0.049 0.000 3.661 30 V HA 0.054 4.174 4.120 -0.000 0.000 0.271 30 V C 0.730 176.845 176.094 0.035 0.000 1.315 30 V CA 0.202 62.530 62.300 0.047 0.000 1.072 30 V CB -0.359 31.474 31.823 0.018 0.000 0.830 30 V HN 0.534 nan 8.190 nan 0.000 0.443 31 E N 2.166 122.366 120.200 0.001 0.000 2.604 31 E HA -0.113 4.237 4.350 -0.000 0.000 0.267 31 E C -0.014 176.472 176.600 -0.191 0.000 0.970 31 E CA 0.719 57.028 56.400 -0.152 0.000 0.956 31 E CB 0.269 29.832 29.700 -0.229 0.000 0.939 31 E HN 0.358 nan 8.360 nan 0.000 0.465 32 E N 3.325 123.333 120.200 -0.320 0.000 2.158 32 E HA 0.280 4.630 4.350 -0.000 0.000 0.271 32 E C -0.793 175.552 176.600 -0.426 0.000 0.911 32 E CA -0.482 55.837 56.400 -0.136 0.000 0.767 32 E CB 0.780 30.464 29.700 -0.027 0.000 1.120 32 E HN 0.336 nan 8.360 nan 0.000 0.405 33 F N 1.016 121.021 119.950 0.090 0.000 2.507 33 F HA 0.312 4.839 4.527 -0.000 0.000 0.327 33 F C 0.710 176.558 175.800 0.079 0.000 1.068 33 F CA -0.826 57.121 58.000 -0.088 0.000 0.965 33 F CB 1.438 40.154 39.000 -0.473 0.000 1.192 33 F HN 0.118 nan 8.300 nan 0.000 0.476 34 D N 0.863 121.383 120.400 0.200 0.000 2.185 34 D HA 0.168 4.808 4.640 -0.000 0.000 0.247 34 D C -0.992 175.382 176.300 0.123 0.000 1.027 34 D CA -0.495 53.593 54.000 0.146 0.000 0.861 34 D CB 1.383 42.231 40.800 0.080 0.000 1.202 34 D HN 0.383 nan 8.370 nan 0.000 0.453 35 D N 0.365 120.830 120.400 0.109 0.000 2.531 35 D HA 0.283 4.923 4.640 -0.000 0.000 0.239 35 D C 1.545 177.868 176.300 0.039 0.000 1.144 35 D CA 0.927 54.971 54.000 0.073 0.000 0.869 35 D CB 0.628 41.463 40.800 0.059 0.000 1.160 35 D HN 0.711 nan 8.370 nan 0.000 0.484 36 G N 2.206 111.016 108.800 0.017 0.000 2.238 36 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 36 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 36 G C 0.262 175.154 174.900 -0.014 0.000 0.996 36 G CA -0.339 44.760 45.100 -0.002 0.000 0.632 36 G HN 0.524 nan 8.290 nan 0.000 0.503 37 E N 1.247 121.446 120.200 -0.002 0.000 2.398 37 E HA 0.336 4.686 4.350 -0.000 0.000 0.263 37 E C -0.016 176.536 176.600 -0.080 0.000 1.046 37 E CA 0.019 56.412 56.400 -0.011 0.000 0.908 37 E CB 0.524 30.262 29.700 0.062 0.000 0.963 37 E HN 0.046 nan 8.360 nan 0.000 0.431 38 K N 2.012 122.351 120.400 -0.101 0.000 2.227 38 K HA 0.283 4.603 4.320 -0.000 0.000 0.280 38 K C -0.384 176.057 176.600 -0.265 0.000 1.041 38 K CA -0.403 55.780 56.287 -0.173 0.000 0.905 38 K CB 1.234 33.638 32.500 -0.160 0.000 1.068 38 K HN 0.364 nan 8.250 nan 0.000 0.470 39 V N -0.168 119.544 119.914 -0.336 0.000 2.823 39 V HA 0.471 4.591 4.120 -0.000 0.000 0.312 39 V C -0.584 175.301 176.094 -0.348 0.000 1.072 39 V CA -1.086 60.969 62.300 -0.408 0.000 0.937 39 V CB 1.570 33.051 31.823 -0.570 0.000 1.013 39 V HN 0.744 nan 8.190 nan 0.000 0.430 40 H N 3.009 122.014 119.070 -0.108 0.000 2.527 40 H HA 0.650 5.206 4.556 -0.000 0.000 0.321 40 H C -0.845 174.464 175.328 -0.030 0.000 1.087 40 H CA -0.479 55.537 56.048 -0.053 0.000 1.337 40 H CB 1.647 31.406 29.762 -0.005 0.000 1.440 40 H HN 0.521 nan 8.280 nan 0.000 0.490 41 L N 3.922 125.204 121.223 0.099 0.000 2.265 41 L HA 0.323 4.663 4.340 -0.000 0.000 0.288 41 L C -0.250 176.828 176.870 0.346 0.000 1.058 41 L CA -0.119 54.791 54.840 0.117 0.000 0.809 41 L CB 0.659 42.534 42.059 -0.307 0.000 1.179 41 L HN 0.525 nan 8.230 nan 0.000 0.429 42 K N 3.954 124.651 120.400 0.495 0.000 2.616 42 K HA 0.470 4.790 4.320 -0.000 0.000 0.255 42 K C -1.186 175.582 176.600 0.282 0.000 0.995 42 K CA -0.279 56.226 56.287 0.363 0.000 0.860 42 K CB 0.839 33.460 32.500 0.202 0.000 1.264 42 K HN 0.412 nan 8.250 nan 0.000 0.451 43 I N 2.608 123.212 120.570 0.057 0.000 2.692 43 I HA 0.071 4.241 4.170 -0.000 0.000 0.284 43 I C 0.269 176.480 176.117 0.157 0.000 1.159 43 I CA 0.050 61.304 61.300 -0.077 0.000 1.423 43 I CB 0.632 38.380 38.000 -0.420 0.000 1.380 43 I HN 0.603 nan 8.210 nan 0.000 0.580 44 D N 8.313 128.931 120.400 0.364 0.000 2.347 44 D HA 0.204 4.844 4.640 -0.000 0.000 0.235 44 D C -1.800 174.561 176.300 0.101 0.000 1.149 44 D CA -2.085 52.001 54.000 0.144 0.000 0.850 44 D CB 1.867 42.685 40.800 0.030 0.000 1.061 44 D HN 0.167 nan 8.370 nan 0.000 0.487 45 P HA -0.094 nan 4.420 nan 0.000 0.218 45 P C 0.932 178.244 177.300 0.020 0.000 1.146 45 P CA 0.937 64.046 63.100 0.016 0.000 0.813 45 P CB 0.384 32.087 31.700 0.005 0.000 0.778 46 S N -1.600 114.114 115.700 0.024 0.000 2.527 46 S HA 0.034 4.504 4.470 -0.000 0.000 0.222 46 S C 0.813 175.426 174.600 0.022 0.000 0.985 46 S CA 0.355 58.565 58.200 0.015 0.000 0.921 46 S CB -0.147 63.058 63.200 0.008 0.000 0.772 46 S HN -0.064 nan 8.310 nan 0.000 0.529 47 V N 3.571 123.513 119.914 0.047 0.000 2.294 47 V HA 0.221 4.341 4.120 -0.000 0.000 0.272 47 V C -1.801 174.369 176.094 0.126 0.000 1.027 47 V CA -1.686 60.650 62.300 0.060 0.000 0.823 47 V CB 1.030 32.834 31.823 -0.032 0.000 1.030 47 V HN 0.093 nan 8.190 nan 0.000 0.457 48 P HA -0.101 nan 4.420 nan 0.000 0.213 48 P C 0.459 177.792 177.300 0.055 0.000 1.170 48 P CA 1.251 64.375 63.100 0.041 0.000 0.902 48 P CB 0.175 31.889 31.700 0.023 0.000 0.789 49 N N -1.352 117.400 118.700 0.086 0.000 2.379 49 N HA 0.244 4.984 4.740 -0.000 0.000 0.260 49 N C 1.293 176.920 175.510 0.196 0.000 1.254 49 N CA 0.666 53.773 53.050 0.096 0.000 0.958 49 N CB -0.320 38.210 38.487 0.073 0.000 1.208 49 N HN 0.187 nan 8.380 nan 0.000 0.532 50 G N -0.235 108.651 108.800 0.143 0.000 2.166 50 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 50 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 50 G C 0.223 175.192 174.900 0.115 0.000 0.986 50 G CA 0.324 45.547 45.100 0.205 0.000 0.683 50 G HN 0.547 nan 8.290 nan 0.000 0.527 51 R N -0.778 119.638 120.500 -0.140 0.000 2.649 51 R HA 0.625 4.965 4.340 -0.000 0.000 0.270 51 R C 0.531 176.723 176.300 -0.180 0.000 1.105 51 R CA 0.398 56.194 56.100 -0.508 0.000 1.193 51 R CB 0.256 30.252 30.300 -0.508 0.000 1.120 51 R HN 0.475 nan 8.270 nan 0.000 0.561 52 F N -2.667 117.231 119.950 -0.087 0.000 2.640 52 F HA 0.320 4.847 4.527 -0.000 0.000 0.324 52 F C 0.021 175.873 175.800 0.086 0.000 1.077 52 F CA -1.498 56.546 58.000 0.073 0.000 0.965 52 F CB 0.326 39.414 39.000 0.147 0.000 1.351 52 F HN 0.293 nan 8.300 nan 0.000 0.487 53 H N 2.736 122.069 119.070 0.438 0.000 3.091 53 H HA 0.143 4.699 4.556 -0.000 0.000 0.289 53 H C -1.875 173.497 175.328 0.074 0.000 0.995 53 H CA -1.322 54.799 56.048 0.121 0.000 1.461 53 H CB 1.279 31.008 29.762 -0.055 0.000 1.510 53 H HN 0.328 nan 8.280 nan 0.000 0.546 54 P HA -0.227 nan 4.420 nan 0.000 0.219 54 P C 1.425 178.779 177.300 0.091 0.000 1.151 54 P CA 1.611 64.708 63.100 -0.005 0.000 0.850 54 P CB 0.092 31.698 31.700 -0.157 0.000 0.784 55 R N -2.052 118.499 120.500 0.085 0.000 2.200 55 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 55 R C 1.418 177.604 176.300 -0.190 0.000 1.127 55 R CA 1.080 57.073 56.100 -0.178 0.000 0.989 55 R CB -0.531 29.466 30.300 -0.505 0.000 0.869 55 R HN 0.271 nan 8.270 nan 0.000 0.459 56 F N 0.373 120.444 119.950 0.202 0.000 2.789 56 F HA 0.115 4.642 4.527 0.000 0.000 0.300 56 F C 0.471 176.308 175.800 0.063 0.000 1.132 56 F CA -0.878 57.145 58.000 0.038 0.000 1.404 56 F CB -0.426 38.479 39.000 -0.158 0.000 1.114 56 F HN -0.226 nan 8.300 nan 0.000 0.584 57 D N 0.210 120.852 120.400 0.402 0.000 2.533 57 D HA 0.322 4.962 4.640 -0.000 0.000 0.236 57 D C 1.364 177.777 176.300 0.189 0.000 1.137 57 D CA 1.794 56.010 54.000 0.360 0.000 0.867 57 D CB 0.570 41.517 40.800 0.245 0.000 1.170 57 D HN 0.417 nan 8.370 nan 0.000 0.474 58 G N 2.429 111.320 108.800 0.152 0.000 2.254 58 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.225 58 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.225 58 G C 0.430 175.375 174.900 0.075 0.000 1.003 58 G CA -0.278 44.875 45.100 0.089 0.000 0.622 58 G HN 0.516 nan 8.290 nan 0.000 0.507 59 Q N 0.822 120.656 119.800 0.058 0.000 2.474 59 Q HA 0.473 4.813 4.340 -0.000 0.000 0.256 59 Q C -0.297 175.713 176.000 0.016 0.000 1.048 59 Q CA 0.950 56.759 55.803 0.010 0.000 0.922 59 Q CB 0.720 29.418 28.738 -0.068 0.000 1.288 59 Q HN 0.293 nan 8.270 nan 0.000 0.484 60 T N 1.346 115.899 114.554 -0.002 0.000 2.963 60 T HA 0.506 4.856 4.350 -0.000 0.000 0.328 60 T C -0.010 174.627 174.700 -0.105 0.000 1.048 60 T CA -0.530 61.556 62.100 -0.023 0.000 1.033 60 T CB 1.053 69.950 68.868 0.049 0.000 1.010 60 T HN 0.639 nan 8.240 nan 0.000 0.469 61 G N 1.404 110.108 108.800 -0.160 0.000 2.671 61 G HA2 0.674 4.634 3.960 -0.000 0.000 0.275 61 G HA3 0.674 4.634 3.960 -0.000 0.000 0.275 61 G C -0.790 174.012 174.900 -0.164 0.000 1.368 61 G CA -0.606 44.395 45.100 -0.165 0.000 1.044 61 G HN 0.499 nan 8.290 nan 0.000 0.543 62 T N 0.326 114.796 114.554 -0.140 0.000 2.809 62 T HA 0.401 4.751 4.350 -0.000 0.000 0.284 62 T C -0.069 174.569 174.700 -0.103 0.000 0.992 62 T CA -0.250 61.781 62.100 -0.116 0.000 0.957 62 T CB 1.607 70.427 68.868 -0.080 0.000 0.942 62 T HN 0.327 nan 8.240 nan 0.000 0.439 63 V N 4.320 124.168 119.914 -0.109 0.000 2.540 63 V HA 0.114 4.234 4.120 -0.000 0.000 0.297 63 V C 0.517 176.615 176.094 0.007 0.000 1.024 63 V CA 0.426 62.692 62.300 -0.057 0.000 1.105 63 V CB 0.248 32.038 31.823 -0.054 0.000 0.938 63 V HN 0.802 nan 8.190 nan 0.000 0.482 64 E N 4.243 124.462 120.200 0.032 0.000 3.386 64 E HA 0.467 4.817 4.350 -0.000 0.000 0.236 64 E C 0.362 176.994 176.600 0.053 0.000 1.227 64 E CA 0.395 56.814 56.400 0.031 0.000 0.970 64 E CB 1.241 30.942 29.700 0.000 0.000 1.343 64 E HN 1.018 nan 8.360 nan 0.000 0.397 65 G N 2.269 111.122 108.800 0.089 0.000 2.757 65 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.638 65 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.638 65 G C -0.519 174.435 174.900 0.091 0.000 1.344 65 G CA -0.330 44.814 45.100 0.074 0.000 0.855 65 G HN 0.351 nan 8.290 nan 0.000 0.537 66 K N -1.364 119.046 120.400 0.016 0.000 2.469 66 K HA 0.819 5.139 4.320 -0.000 0.000 0.268 66 K C -0.676 175.894 176.600 -0.050 0.000 1.027 66 K CA -1.085 55.172 56.287 -0.051 0.000 0.893 66 K CB 2.012 34.343 32.500 -0.283 0.000 1.460 66 K HN 0.673 nan 8.250 nan 0.000 0.449 67 Q N 0.358 120.124 119.800 -0.056 0.000 2.337 67 Q HA 0.392 4.732 4.340 -0.000 0.000 0.264 67 Q C -0.089 175.884 176.000 -0.045 0.000 1.007 67 Q CA 0.336 56.120 55.803 -0.031 0.000 0.727 67 Q CB 1.346 30.083 28.738 -0.002 0.000 1.256 67 Q HN 0.957 nan 8.270 nan 0.000 0.467 68 G N 3.363 112.133 108.800 -0.049 0.000 2.531 68 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.274 68 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.274 68 G C 0.182 175.028 174.900 -0.089 0.000 1.159 68 G CA 0.332 45.404 45.100 -0.047 0.000 0.969 68 G HN 0.684 nan 8.290 nan 0.000 0.554 69 D N 1.464 121.819 120.400 -0.075 0.000 2.301 69 D HA 0.385 5.025 4.640 -0.000 0.000 0.206 69 D C 1.734 177.937 176.300 -0.162 0.000 0.979 69 D CA 1.035 54.968 54.000 -0.112 0.000 0.874 69 D CB -0.264 40.513 40.800 -0.039 0.000 0.968 69 D HN 0.857 nan 8.370 nan 0.000 0.510 70 A N 0.274 123.055 122.820 -0.064 0.000 2.406 70 A HA 0.262 4.582 4.320 -0.000 0.000 0.243 70 A C -0.562 176.984 177.584 -0.064 0.000 1.082 70 A CA 0.075 52.125 52.037 0.021 0.000 0.786 70 A CB 0.060 19.106 19.000 0.076 0.000 1.029 70 A HN 0.009 nan 8.150 nan 0.000 0.495 71 Y N -0.043 120.302 120.300 0.075 0.000 2.496 71 Y HA 0.434 4.984 4.550 -0.000 0.000 0.331 71 Y C 0.552 176.464 175.900 0.020 0.000 1.140 71 Y CA -0.277 57.852 58.100 0.048 0.000 1.166 71 Y CB 1.711 40.193 38.460 0.037 0.000 1.249 71 Y HN 0.513 nan 8.280 nan 0.000 0.479 72 K N 2.119 122.625 120.400 0.176 0.000 2.334 72 K HA 0.503 4.823 4.320 -0.000 0.000 0.265 72 K C -1.512 175.110 176.600 0.036 0.000 1.039 72 K CA -0.479 55.852 56.287 0.074 0.000 0.920 72 K CB 1.271 33.796 32.500 0.042 0.000 1.160 72 K HN 0.310 nan 8.250 nan 0.000 0.451 73 V N 3.209 123.108 119.914 -0.025 0.000 2.398 73 V HA 0.161 4.281 4.120 -0.000 0.000 0.286 73 V C -0.227 175.788 176.094 -0.132 0.000 1.026 73 V CA -0.954 61.288 62.300 -0.096 0.000 0.868 73 V CB 1.573 33.300 31.823 -0.160 0.000 0.982 73 V HN 0.641 nan 8.190 nan 0.000 0.443 74 D N 5.114 125.441 120.400 -0.120 0.000 2.225 74 D HA 0.598 5.238 4.640 -0.000 0.000 0.248 74 D C -0.023 176.180 176.300 -0.162 0.000 1.096 74 D CA 0.147 54.068 54.000 -0.131 0.000 0.863 74 D CB 2.129 42.874 40.800 -0.091 0.000 1.156 74 D HN 0.585 nan 8.370 nan 0.000 0.450 75 I N -2.398 118.051 120.570 -0.201 0.000 3.322 75 I HA 0.664 4.834 4.170 -0.000 0.000 0.313 75 I C -1.062 174.953 176.117 -0.170 0.000 1.129 75 I CA -1.141 60.036 61.300 -0.205 0.000 0.963 75 I CB 2.130 39.947 38.000 -0.305 0.000 1.273 75 I HN -0.042 nan 8.210 nan 0.000 0.473 76 V N 1.970 121.805 119.914 -0.132 0.000 2.398 76 V HA 0.283 4.403 4.120 -0.000 0.000 0.282 76 V C -1.071 174.987 176.094 -0.060 0.000 1.014 76 V CA -0.247 61.999 62.300 -0.089 0.000 0.838 76 V CB 1.076 32.864 31.823 -0.058 0.000 1.018 76 V HN 0.729 nan 8.190 nan 0.000 0.432 77 D N 4.015 124.385 120.400 -0.051 0.000 2.352 77 D HA 0.446 5.086 4.640 -0.000 0.000 0.245 77 D C 1.115 177.430 176.300 0.025 0.000 1.224 77 D CA 1.779 55.797 54.000 0.029 0.000 0.879 77 D CB 1.250 42.108 40.800 0.096 0.000 1.057 77 D HN 0.775 nan 8.370 nan 0.000 0.491 78 G N 4.124 112.939 108.800 0.026 0.000 2.677 78 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.321 78 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.321 78 G C 0.921 175.822 174.900 0.003 0.000 1.181 78 G CA 0.509 45.618 45.100 0.016 0.000 0.965 78 G HN 0.826 nan 8.290 nan 0.000 0.548 79 G N 0.300 109.100 108.800 0.000 0.000 3.228 79 G HA2 0.479 4.439 3.960 -0.000 0.000 0.245 79 G HA3 0.479 4.439 3.960 -0.000 0.000 0.245 79 G C 0.448 175.341 174.900 -0.012 0.000 1.051 79 G CA 1.069 46.165 45.100 -0.007 0.000 0.809 79 G HN 0.679 nan 8.290 nan 0.000 0.531 80 K N 1.335 121.728 120.400 -0.012 0.000 2.213 80 K HA 0.323 4.643 4.320 -0.000 0.000 0.270 80 K C -0.610 175.966 176.600 -0.040 0.000 1.002 80 K CA -0.467 55.809 56.287 -0.019 0.000 0.868 80 K CB 1.165 33.660 32.500 -0.008 0.000 1.093 80 K HN 0.059 nan 8.250 nan 0.000 0.454 81 E N 3.512 123.684 120.200 -0.046 0.000 2.290 81 E HA 0.081 4.431 4.350 -0.000 0.000 0.277 81 E C -0.989 175.561 176.600 -0.084 0.000 1.035 81 E CA 0.244 56.604 56.400 -0.066 0.000 0.873 81 E CB 0.786 30.456 29.700 -0.051 0.000 1.029 81 E HN 0.355 nan 8.360 nan 0.000 0.419 82 K N 1.838 122.158 120.400 -0.133 0.000 2.482 82 K HA 0.409 4.729 4.320 -0.000 0.000 0.257 82 K C -1.173 175.317 176.600 -0.183 0.000 0.969 82 K CA -0.829 55.361 56.287 -0.162 0.000 0.842 82 K CB 2.325 34.677 32.500 -0.247 0.000 1.359 82 K HN 0.290 nan 8.250 nan 0.000 0.441 83 T N 1.930 116.397 114.554 -0.145 0.000 2.779 83 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 83 T C -0.306 174.317 174.700 -0.129 0.000 0.987 83 T CA -0.561 61.465 62.100 -0.122 0.000 0.966 83 T CB 0.449 69.278 68.868 -0.064 0.000 0.933 83 T HN 0.310 nan 8.240 nan 0.000 0.442 84 I N 4.173 124.656 120.570 -0.146 0.000 2.362 84 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 84 I C -0.330 175.787 176.117 0.000 0.000 0.994 84 I CA -1.034 60.202 61.300 -0.106 0.000 1.158 84 I CB 1.483 39.332 38.000 -0.251 0.000 1.315 84 I HN 0.369 nan 8.210 nan 0.000 0.451 85 I N 7.409 128.020 120.570 0.069 0.000 2.363 85 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 85 I C 0.026 176.248 176.117 0.176 0.000 1.075 85 I CA -0.011 61.353 61.300 0.106 0.000 1.333 85 I CB 0.785 38.841 38.000 0.093 0.000 1.415 85 I HN 0.255 nan 8.210 nan 0.000 0.502 86 V N 6.722 126.760 119.914 0.206 0.000 3.012 86 V HA 0.630 4.750 4.120 -0.000 0.000 0.307 86 V C 0.025 176.310 176.094 0.318 0.000 1.166 86 V CA -0.379 62.101 62.300 0.299 0.000 0.974 86 V CB 2.621 34.675 31.823 0.385 0.000 1.040 86 V HN 0.890 nan 8.190 nan 0.000 0.428 87 T N 2.956 117.720 114.554 0.350 0.000 2.902 87 T HA 0.661 5.011 4.350 -0.000 0.000 0.280 87 T C 1.332 176.223 174.700 0.320 0.000 0.992 87 T CA 0.115 62.411 62.100 0.327 0.000 1.015 87 T CB 1.557 70.565 68.868 0.234 0.000 1.044 87 T HN 1.485 nan 8.240 nan 0.000 0.520 88 A N 1.118 124.150 122.820 0.354 0.000 1.948 88 A HA 0.088 4.408 4.320 -0.000 0.000 0.220 88 A C 2.641 180.316 177.584 0.152 0.000 1.177 88 A CA 2.006 54.245 52.037 0.336 0.000 0.636 88 A CB -1.644 17.600 19.000 0.407 0.000 0.815 88 A HN 1.369 nan 8.150 nan 0.000 0.449 89 A N -1.264 121.558 122.820 0.004 0.000 2.104 89 A HA -0.232 4.088 4.320 -0.000 0.000 0.223 89 A C 1.634 178.986 177.584 -0.388 0.000 1.164 89 A CA 1.778 53.672 52.037 -0.238 0.000 0.659 89 A CB -0.760 17.989 19.000 -0.419 0.000 0.808 89 A HN 0.728 nan 8.150 nan 0.000 0.465 90 H N -2.029 117.116 119.070 0.125 0.000 2.581 90 H HA 0.464 5.020 4.556 -0.000 0.000 0.275 90 H C -0.387 175.044 175.328 0.173 0.000 1.126 90 H CA -0.154 55.977 56.048 0.139 0.000 1.097 90 H CB 0.018 29.860 29.762 0.134 0.000 1.626 90 H HN 0.323 nan 8.280 nan 0.000 0.565 91 L N 1.242 122.558 121.223 0.155 0.000 2.341 91 L HA 0.583 4.923 4.340 -0.000 0.000 0.267 91 L C -0.110 176.809 176.870 0.081 0.000 1.009 91 L CA -1.027 53.819 54.840 0.011 0.000 0.819 91 L CB 2.044 43.898 42.059 -0.343 0.000 1.323 91 L HN -0.106 nan 8.230 nan 0.000 0.425 92 R N 1.396 121.925 120.500 0.050 0.000 2.651 92 R HA 0.460 4.800 4.340 -0.000 0.000 0.278 92 R C -1.001 175.366 176.300 0.112 0.000 1.010 92 R CA -0.931 55.270 56.100 0.168 0.000 0.896 92 R CB 2.248 32.669 30.300 0.203 0.000 1.211 92 R HN 0.573 nan 8.270 nan 0.000 0.456 93 R N 1.535 122.165 120.500 0.216 0.000 2.442 93 R HA 0.055 4.395 4.340 -0.000 0.000 0.291 93 R C 0.381 176.692 176.300 0.019 0.000 1.069 93 R CA -0.060 56.120 56.100 0.133 0.000 1.022 93 R CB 0.863 31.266 30.300 0.172 0.000 0.976 93 R HN 0.493 nan 8.270 nan 0.000 0.443 94 Q N 2.676 122.374 119.800 -0.169 0.000 2.373 94 Q HA -0.001 4.338 4.340 -0.000 0.000 0.255 94 Q C -0.587 175.419 176.000 0.011 0.000 0.980 94 Q CA 0.009 55.697 55.803 -0.191 0.000 0.882 94 Q CB 0.683 29.198 28.738 -0.371 0.000 1.249 94 Q HN 0.519 nan 8.270 nan 0.000 0.438 95 E N 0.000 120.257 120.200 0.095 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.440 56.400 0.066 0.000 0.976 95 E CB 0.000 29.720 29.700 0.033 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440