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 2vhp_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISLG 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.299 176.300 -0.001 0.000 0.893 5 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 5 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 6 I N 2.433 123.002 120.570 -0.001 0.000 2.620 6 I HA 0.302 4.472 4.170 0.000 0.000 0.280 6 I C 0.163 176.279 176.117 -0.002 0.000 1.143 6 I CA -0.489 60.810 61.300 -0.001 0.000 1.163 6 I CB 1.094 39.093 38.000 -0.001 0.000 1.461 6 I HN -0.012 nan 8.210 nan 0.000 0.530 7 R N 4.597 125.096 120.500 -0.002 0.000 4.510 7 R HA 0.095 4.435 4.340 0.000 0.000 0.170 7 R C 0.226 176.524 176.300 -0.003 0.000 1.906 7 R CA -0.353 55.745 56.100 -0.002 0.000 1.492 7 R CB -0.508 29.791 30.300 -0.002 0.000 1.383 7 R HN 0.624 nan 8.270 nan 0.000 0.823 8 I N -0.756 119.812 120.570 -0.003 0.000 2.634 8 I HA 0.193 4.363 4.170 0.000 0.000 0.284 8 I C -0.400 175.715 176.117 -0.005 0.000 1.124 8 I CA 0.033 61.330 61.300 -0.004 0.000 1.417 8 I CB 0.777 38.775 38.000 -0.004 0.000 1.396 8 I HN 0.110 nan 8.210 nan 0.000 0.571 9 R N 6.560 127.056 120.500 -0.007 0.000 2.561 9 R HA 0.652 4.992 4.340 0.000 0.000 0.297 9 R C -1.100 175.191 176.300 -0.014 0.000 0.969 9 R CA -0.818 55.277 56.100 -0.009 0.000 0.879 9 R CB 1.728 32.022 30.300 -0.010 0.000 1.178 9 R HN 0.717 nan 8.270 nan 0.000 0.445 10 L N 1.709 122.925 121.223 -0.012 0.000 2.334 10 L HA 0.609 4.949 4.340 0.000 0.000 0.270 10 L C 0.128 176.982 176.870 -0.027 0.000 1.018 10 L CA -0.806 54.023 54.840 -0.018 0.000 0.811 10 L CB 1.235 43.290 42.059 -0.007 0.000 1.271 10 L HN 0.383 nan 8.230 nan 0.000 0.443 11 K N 1.448 121.816 120.400 -0.053 0.000 2.690 11 K HA 0.553 4.873 4.320 0.000 0.000 0.305 11 K C -1.588 174.909 176.600 -0.171 0.000 1.200 11 K CA -0.210 56.024 56.287 -0.088 0.000 1.071 11 K CB 1.859 34.297 32.500 -0.102 0.000 1.366 11 K HN 0.729 nan 8.250 nan 0.000 0.513 12 A N 1.867 124.612 122.820 -0.124 0.000 2.387 12 A HA 0.729 5.049 4.320 0.000 0.000 0.303 12 A C -0.384 177.127 177.584 -0.122 0.000 1.145 12 A CA -0.643 51.288 52.037 -0.177 0.000 0.801 12 A CB 0.465 19.442 19.000 -0.038 0.000 1.342 12 A HN 0.637 nan 8.150 nan 0.000 0.440 13 F N -0.174 119.830 119.950 0.091 0.000 2.664 13 F HA 0.257 4.784 4.527 0.000 0.000 0.301 13 F C 0.374 176.239 175.800 0.108 0.000 1.126 13 F CA 0.450 58.509 58.000 0.099 0.000 1.373 13 F CB 0.448 39.480 39.000 0.053 0.000 1.042 13 F HN 0.672 nan 8.300 nan 0.000 0.535 14 D N -2.199 118.333 120.400 0.220 0.000 2.764 14 D HA 0.063 4.703 4.640 0.000 0.000 0.293 14 D C 0.270 176.436 176.300 -0.223 0.000 1.287 14 D CA -0.490 53.473 54.000 -0.061 0.000 0.768 14 D CB 0.572 41.323 40.800 -0.081 0.000 1.288 14 D HN 0.067 nan 8.370 nan 0.000 0.426 15 H N -0.481 118.389 119.070 -0.333 0.000 2.545 15 H HA 0.307 4.863 4.556 0.000 0.000 0.283 15 H C 1.207 176.461 175.328 -0.122 0.000 0.997 15 H CA -0.279 55.609 56.048 -0.266 0.000 1.269 15 H CB 0.362 29.906 29.762 -0.363 0.000 1.451 15 H HN 0.059 nan 8.280 nan 0.000 0.508 16 R N 1.164 121.713 120.500 0.083 0.000 2.366 16 R HA 0.012 4.352 4.340 0.000 0.000 0.201 16 R C 1.259 177.573 176.300 0.024 0.000 1.057 16 R CA 0.083 56.237 56.100 0.089 0.000 1.086 16 R CB 0.200 30.540 30.300 0.067 0.000 0.914 16 R HN 0.384 nan 8.270 nan 0.000 0.476 17 L N -0.672 120.555 121.223 0.006 0.000 2.803 17 L HA 0.203 4.543 4.340 0.000 0.000 0.246 17 L C 1.046 177.923 176.870 0.012 0.000 1.100 17 L CA 0.731 55.577 54.840 0.009 0.000 0.919 17 L CB 0.252 42.317 42.059 0.011 0.000 1.285 17 L HN 0.095 nan 8.230 nan 0.000 0.522 18 I N -0.020 120.560 120.570 0.016 0.000 3.861 18 I HA 0.051 4.221 4.170 0.000 0.000 0.329 18 I C 0.396 176.524 176.117 0.020 0.000 1.321 18 I CA 0.297 61.608 61.300 0.017 0.000 1.126 18 I CB 0.135 38.150 38.000 0.026 0.000 1.018 18 I HN 0.138 nan 8.210 nan 0.000 0.407 19 D N -0.498 119.914 120.400 0.021 0.000 2.448 19 D HA -0.017 4.623 4.640 0.000 0.000 0.256 19 D C 1.505 177.810 176.300 0.010 0.000 1.108 19 D CA 0.175 54.182 54.000 0.013 0.000 0.848 19 D CB 0.266 41.072 40.800 0.011 0.000 1.281 19 D HN 0.265 nan 8.370 nan 0.000 0.509 20 Q N 0.139 119.946 119.800 0.013 0.000 2.408 20 Q HA 0.206 4.546 4.340 0.000 0.000 0.205 20 Q C 0.899 176.903 176.000 0.007 0.000 0.919 20 Q CA 0.315 56.124 55.803 0.010 0.000 0.932 20 Q CB 0.547 29.292 28.738 0.012 0.000 1.058 20 Q HN 0.114 nan 8.270 nan 0.000 0.517 21 A N -0.768 122.056 122.820 0.007 0.000 2.431 21 A HA 0.134 4.454 4.320 0.000 0.000 0.239 21 A C 1.484 179.070 177.584 0.003 0.000 1.230 21 A CA 0.185 52.225 52.037 0.005 0.000 0.928 21 A CB 0.358 19.361 19.000 0.004 0.000 1.006 21 A HN 0.237 nan 8.150 nan 0.000 0.520 22 T N -1.116 113.440 114.554 0.004 0.000 3.039 22 T HA 0.256 4.606 4.350 0.000 0.000 0.250 22 T C 1.787 176.487 174.700 0.001 0.000 1.052 22 T CA 1.068 63.169 62.100 0.002 0.000 1.125 22 T CB -0.122 68.748 68.868 0.004 0.000 0.908 22 T HN 0.441 nan 8.240 nan 0.000 0.473 23 A N 0.413 123.233 122.820 0.001 0.000 2.239 23 A HA 0.162 4.482 4.320 0.000 0.000 0.209 23 A C 1.711 179.295 177.584 0.000 0.000 1.171 23 A CA 0.904 52.941 52.037 0.000 0.000 0.768 23 A CB -0.320 18.680 19.000 -0.000 0.000 0.790 23 A HN 0.452 nan 8.150 nan 0.000 0.478 24 E N -0.702 119.499 120.200 0.001 0.000 2.481 24 E HA 0.186 4.536 4.350 0.000 0.000 0.198 24 E C 1.360 177.960 176.600 0.000 0.000 1.027 24 E CA 0.027 56.427 56.400 0.001 0.000 0.900 24 E CB 0.131 29.832 29.700 0.001 0.000 0.993 24 E HN 0.555 nan 8.360 nan 0.000 0.482 25 I N -0.323 120.247 120.570 -0.000 0.000 2.852 25 I HA -0.036 4.134 4.170 0.000 0.000 0.264 25 I C 1.566 177.682 176.117 -0.001 0.000 1.179 25 I CA 0.590 61.890 61.300 -0.001 0.000 1.480 25 I CB 0.014 38.013 38.000 -0.001 0.000 1.111 25 I HN 0.010 nan 8.210 nan 0.000 0.441 26 V N 1.430 121.343 119.914 -0.001 0.000 3.644 26 V HA -0.026 4.094 4.120 0.000 0.000 0.267 26 V C 2.115 178.208 176.094 -0.001 0.000 1.277 26 V CA 0.733 63.032 62.300 -0.001 0.000 1.096 26 V CB -0.057 31.765 31.823 -0.001 0.000 0.828 26 V HN 0.486 nan 8.190 nan 0.000 0.446 27 E N -1.149 119.051 120.200 -0.001 0.000 2.460 27 E HA -0.005 4.345 4.350 0.000 0.000 0.200 27 E C 1.212 177.812 176.600 -0.000 0.000 1.011 27 E CA 0.808 57.208 56.400 -0.000 0.000 0.912 27 E CB 0.271 29.971 29.700 -0.000 0.000 0.953 27 E HN 0.436 nan 8.360 nan 0.000 0.494 28 T N -0.297 114.257 114.554 -0.000 0.000 3.040 28 T HA 0.388 4.738 4.350 0.000 0.000 0.266 28 T C 1.023 175.723 174.700 -0.000 0.000 1.005 28 T CA 0.330 62.430 62.100 -0.000 0.000 0.906 28 T CB 1.051 69.919 68.868 0.000 0.000 1.082 28 T HN 0.282 nan 8.240 nan 0.000 0.531 29 A N 1.035 123.854 122.820 -0.001 0.000 2.456 29 A HA 0.305 4.625 4.320 0.000 0.000 0.237 29 A C 1.958 179.542 177.584 -0.001 0.000 1.217 29 A CA -0.088 51.948 52.037 -0.001 0.000 0.962 29 A CB 0.112 19.112 19.000 -0.001 0.000 1.079 29 A HN 0.154 nan 8.150 nan 0.000 0.536 30 K N 0.952 121.351 120.400 -0.001 0.000 2.314 30 K HA 0.078 4.398 4.320 0.000 0.000 0.198 30 K C 0.309 176.909 176.600 -0.001 0.000 1.045 30 K CA 0.490 56.777 56.287 -0.001 0.000 0.988 30 K CB -0.086 32.413 32.500 -0.001 0.000 0.783 30 K HN 0.366 nan 8.250 nan 0.000 0.484 31 R N 1.023 121.523 120.500 -0.001 0.000 3.782 31 R HA 0.070 4.410 4.340 0.000 0.000 0.291 31 R C 0.434 176.734 176.300 -0.000 0.000 1.539 31 R CA 0.210 56.309 56.100 -0.000 0.000 1.345 31 R CB 0.313 30.613 30.300 -0.000 0.000 1.408 31 R HN 0.352 nan 8.270 nan 0.000 0.654 32 T N -3.351 111.203 114.554 -0.000 0.000 3.908 32 T HA 0.040 4.390 4.350 0.000 0.000 0.282 32 T C 0.655 175.354 174.700 -0.000 0.000 0.854 32 T CA 0.359 62.458 62.100 -0.000 0.000 1.194 32 T CB -0.784 68.083 68.868 -0.000 0.000 0.975 32 T HN 0.334 nan 8.240 nan 0.000 0.426 33 G N 1.246 110.046 108.800 -0.001 0.000 2.562 33 G HA2 0.633 4.593 3.960 0.000 0.000 0.275 33 G HA3 0.633 4.593 3.960 0.000 0.000 0.275 33 G C 0.934 175.834 174.900 -0.001 0.000 1.196 33 G CA 0.238 45.338 45.100 -0.001 0.000 0.908 33 G HN 0.770 nan 8.290 nan 0.000 0.524 34 A N -0.141 122.679 122.820 -0.001 0.000 2.478 34 A HA 0.119 4.439 4.320 0.000 0.000 0.210 34 A C 2.072 179.655 177.584 -0.001 0.000 1.728 34 A CA 1.388 53.425 52.037 -0.001 0.000 0.622 34 A CB -0.962 18.037 19.000 -0.001 0.000 1.231 34 A HN 0.621 nan 8.150 nan 0.000 0.497 35 Q N -1.309 118.491 119.800 -0.001 0.000 2.181 35 Q HA 0.048 4.388 4.340 0.000 0.000 0.205 35 Q C -0.598 175.401 176.000 -0.001 0.000 0.980 35 Q CA 1.095 56.897 55.803 -0.001 0.000 0.862 35 Q CB -0.227 28.511 28.738 -0.001 0.000 0.905 35 Q HN 0.530 nan 8.270 nan 0.000 0.429 36 V N 0.382 120.296 119.914 -0.001 0.000 3.511 36 V HA -0.277 3.843 4.120 0.000 0.000 0.502 36 V C 0.639 176.733 176.094 -0.001 0.000 0.682 36 V CA 0.612 62.911 62.300 -0.001 0.000 2.051 36 V CB -0.461 31.361 31.823 -0.001 0.000 2.482 36 V HN 0.449 nan 8.190 nan 0.000 0.508 37 R N 2.421 122.921 120.500 -0.001 0.000 0.619 37 R HA 0.597 4.937 4.340 0.000 0.000 0.051 37 R C 0.632 176.932 176.300 -0.001 0.000 0.553 37 R CA 1.016 57.115 56.100 -0.001 0.000 2.162 37 R CB 0.100 30.399 30.300 -0.001 0.000 0.537 37 R HN 1.513 nan 8.270 nan 0.000 0.796 38 G N 0.640 109.440 108.800 -0.001 0.000 2.752 38 G HA2 0.419 4.379 3.960 0.000 0.000 0.298 38 G HA3 0.419 4.379 3.960 0.000 0.000 0.298 38 G C -2.957 171.943 174.900 -0.001 0.000 1.434 38 G CA -0.851 44.248 45.100 -0.001 0.000 1.004 38 G HN 0.147 nan 8.290 nan 0.000 0.560 39 P HA 0.327 nan 4.420 nan 0.000 0.275 39 P C -0.040 177.260 177.300 -0.000 0.000 1.276 39 P CA -0.155 62.944 63.100 -0.000 0.000 0.782 39 P CB 0.388 32.087 31.700 -0.002 0.000 0.851 40 I N 2.482 123.053 120.570 0.003 0.000 2.390 40 I HA 0.349 4.519 4.170 0.000 0.000 0.283 40 I C -2.090 174.032 176.117 0.008 0.000 1.016 40 I CA -3.187 58.115 61.300 0.003 0.000 1.151 40 I CB 1.984 39.986 38.000 0.003 0.000 1.293 40 I HN 0.064 nan 8.210 nan 0.000 0.458 41 P HA -0.010 nan 4.420 nan 0.000 0.234 41 P C 0.402 177.716 177.300 0.024 0.000 1.457 41 P CA 0.010 63.117 63.100 0.012 0.000 0.891 41 P CB -0.147 31.552 31.700 -0.002 0.000 1.734 42 L N 2.036 123.276 121.223 0.028 0.000 2.342 42 L HA -0.028 4.312 4.340 0.000 0.000 0.258 42 L C -1.070 175.820 176.870 0.033 0.000 1.284 42 L CA 0.176 55.032 54.840 0.026 0.000 0.811 42 L CB -1.304 40.769 42.059 0.024 0.000 1.070 42 L HN 0.198 nan 8.230 nan 0.000 0.625 43 P HA 0.162 nan 4.420 nan 0.000 0.279 43 P C -1.444 175.859 177.300 0.005 0.000 1.239 43 P CA -0.368 62.740 63.100 0.014 0.000 0.789 43 P CB 0.683 32.385 31.700 0.003 0.000 0.933 44 T N 3.053 117.602 114.554 -0.010 0.000 2.963 44 T HA 0.274 4.624 4.350 0.000 0.000 0.343 44 T C 0.573 175.232 174.700 -0.068 0.000 1.146 44 T CA -0.585 61.474 62.100 -0.069 0.000 1.016 44 T CB 0.130 68.913 68.868 -0.141 0.000 1.046 44 T HN 0.238 nan 8.240 nan 0.000 0.496 45 R N 2.841 123.308 120.500 -0.055 0.000 4.045 45 R HA 0.032 4.372 4.340 0.000 0.000 0.174 45 R C -0.009 176.257 176.300 -0.058 0.000 1.805 45 R CA -0.073 55.999 56.100 -0.046 0.000 1.368 45 R CB -0.335 29.947 30.300 -0.031 0.000 1.362 45 R HN 0.535 nan 8.270 nan 0.000 0.777 46 K N 2.403 122.762 120.400 -0.069 0.000 2.083 46 K HA -0.009 4.311 4.320 0.000 0.000 0.246 46 K C 0.185 176.735 176.600 -0.084 0.000 1.160 46 K CA 0.004 56.249 56.287 -0.069 0.000 1.060 46 K CB 0.080 32.544 32.500 -0.060 0.000 1.417 46 K HN 0.327 nan 8.250 nan 0.000 0.329 47 E N 4.781 124.912 120.200 -0.114 0.000 2.159 47 E HA -0.031 4.319 4.350 0.000 0.000 0.272 47 E C -0.458 175.938 176.600 -0.339 0.000 1.138 47 E CA -0.392 55.869 56.400 -0.233 0.000 0.915 47 E CB 0.279 29.811 29.700 -0.281 0.000 1.028 47 E HN 0.438 nan 8.360 nan 0.000 0.423 48 R N 2.647 122.990 120.500 -0.261 0.000 2.582 48 R HA 0.448 4.788 4.340 0.000 0.000 0.271 48 R C -0.718 175.383 176.300 -0.332 0.000 1.078 48 R CA -0.415 55.579 56.100 -0.178 0.000 1.127 48 R CB 0.403 30.674 30.300 -0.050 0.000 1.038 48 R HN 0.297 nan 8.270 nan 0.000 0.500 49 F N -0.249 119.746 119.950 0.075 0.000 2.532 49 F HA 0.329 4.856 4.527 0.000 0.000 0.321 49 F C -0.030 175.835 175.800 0.109 0.000 1.089 49 F CA -0.665 57.372 58.000 0.063 0.000 0.926 49 F CB 2.747 41.764 39.000 0.028 0.000 1.168 49 F HN 0.442 nan 8.300 nan 0.000 0.459 50 T N 2.865 117.575 114.554 0.261 0.000 3.141 50 T HA 0.420 4.770 4.350 0.000 0.000 0.377 50 T C -0.796 173.978 174.700 0.124 0.000 1.258 50 T CA -0.321 61.897 62.100 0.196 0.000 1.263 50 T CB 0.740 69.683 68.868 0.124 0.000 1.066 50 T HN 0.382 nan 8.240 nan 0.000 0.546 51 V N 3.522 123.476 119.914 0.066 0.000 3.093 51 V HA 0.646 4.766 4.120 0.000 0.000 0.320 51 V C -0.675 175.421 176.094 0.003 0.000 1.093 51 V CA -1.183 61.100 62.300 -0.028 0.000 1.016 51 V CB 1.553 33.274 31.823 -0.171 0.000 1.096 51 V HN 0.661 nan 8.190 nan 0.000 0.452 52 L N 3.633 124.847 121.223 -0.014 0.000 2.380 52 L HA 0.324 4.664 4.340 0.000 0.000 0.273 52 L C 1.079 177.967 176.870 0.029 0.000 1.138 52 L CA 0.818 55.667 54.840 0.014 0.000 0.832 52 L CB 0.364 42.423 42.059 0.001 0.000 1.124 52 L HN 0.571 nan 8.230 nan 0.000 0.454 53 I N 0.097 120.699 120.570 0.053 0.000 2.716 53 I HA -0.001 4.169 4.170 0.000 0.000 0.259 53 I C 0.645 176.790 176.117 0.045 0.000 1.172 53 I CA 0.645 61.985 61.300 0.066 0.000 1.478 53 I CB 0.438 38.479 38.000 0.069 0.000 1.104 53 I HN 0.644 nan 8.210 nan 0.000 0.439 54 S N 2.021 117.743 115.700 0.036 0.000 2.659 54 S HA 0.446 4.916 4.470 0.000 0.000 0.312 54 S C -2.484 172.141 174.600 0.041 0.000 1.114 54 S CA -1.543 56.680 58.200 0.037 0.000 1.063 54 S CB 1.223 64.446 63.200 0.038 0.000 0.996 54 S HN -0.017 nan 8.310 nan 0.000 0.478 55 P HA 0.069 nan 4.420 nan 0.000 0.265 55 P C -0.316 177.067 177.300 0.138 0.000 1.193 55 P CA 0.594 63.733 63.100 0.065 0.000 0.765 55 P CB -0.009 31.721 31.700 0.051 0.000 0.823 56 H N 0.857 119.925 119.070 -0.004 0.000 3.851 56 H HA -0.200 4.356 4.556 0.000 0.000 0.284 56 H C -0.099 175.229 175.328 0.001 0.000 0.720 56 H CA 0.744 56.791 56.048 -0.002 0.000 0.826 56 H CB -0.607 29.154 29.762 -0.002 0.000 1.345 56 H HN 0.459 nan 8.280 nan 0.000 0.314 57 V N 5.297 124.970 119.914 -0.402 0.000 3.816 57 V HA -0.378 3.742 4.120 0.000 0.000 0.543 57 V C 0.013 176.051 176.094 -0.093 0.000 0.683 57 V CA 1.498 63.637 62.300 -0.268 0.000 2.108 57 V CB -0.263 31.400 31.823 -0.267 0.000 2.500 57 V HN 1.486 nan 8.190 nan 0.000 0.521 58 N N -0.100 118.564 118.700 -0.060 0.000 2.483 58 N HA -0.139 4.601 4.740 0.000 0.000 0.280 58 N C 0.390 175.889 175.510 -0.018 0.000 1.315 58 N CA 1.298 54.334 53.050 -0.022 0.000 0.637 58 N CB -0.799 37.688 38.487 -0.000 0.000 0.893 58 N HN 1.028 nan 8.380 nan 0.000 0.535 59 K N -0.056 120.333 120.400 -0.019 0.000 2.044 59 K HA -0.014 4.306 4.320 0.000 0.000 0.204 59 K C 0.600 177.201 176.600 0.002 0.000 1.049 59 K CA 1.099 57.380 56.287 -0.011 0.000 0.945 59 K CB -0.001 32.491 32.500 -0.013 0.000 0.724 59 K HN 0.029 nan 8.250 nan 0.000 0.440 60 D N 1.914 122.315 120.400 0.003 0.000 2.393 60 D HA -0.037 4.603 4.640 0.000 0.000 0.220 60 D C 1.015 177.325 176.300 0.016 0.000 0.974 60 D CA 0.942 54.948 54.000 0.009 0.000 0.931 60 D CB -0.135 40.669 40.800 0.007 0.000 0.889 60 D HN 0.470 nan 8.370 nan 0.000 0.512 61 A N 0.363 123.194 122.820 0.017 0.000 2.529 61 A HA 0.335 4.655 4.320 0.000 0.000 0.243 61 A C 0.458 178.067 177.584 0.041 0.000 1.781 61 A CA 0.057 52.111 52.037 0.028 0.000 0.877 61 A CB 0.196 19.212 19.000 0.025 0.000 1.601 61 A HN 0.243 nan 8.150 nan 0.000 0.674 62 R N -1.849 118.685 120.500 0.058 0.000 0.970 62 R HA -0.101 4.239 4.340 0.000 0.000 0.431 62 R C -1.750 174.623 176.300 0.122 0.000 1.364 62 R CA 0.520 56.674 56.100 0.090 0.000 1.167 62 R CB -0.965 29.380 30.300 0.074 0.000 3.395 62 R HN 0.855 nan 8.270 nan 0.000 0.514 63 D N 0.988 121.523 120.400 0.224 0.000 2.433 63 D HA 0.193 4.833 4.640 0.000 0.000 0.236 63 D C -0.619 175.832 176.300 0.253 0.000 1.026 63 D CA -0.495 53.617 54.000 0.186 0.000 0.884 63 D CB 1.234 42.112 40.800 0.130 0.000 1.384 63 D HN 0.189 nan 8.370 nan 0.000 0.477 64 Q N 2.209 122.047 119.800 0.062 0.000 2.323 64 Q HA 0.160 4.500 4.340 0.000 0.000 0.257 64 Q C -0.831 175.175 176.000 0.010 0.000 1.022 64 Q CA 0.049 55.907 55.803 0.091 0.000 0.919 64 Q CB 0.467 29.221 28.738 0.026 0.000 1.220 64 Q HN 0.427 nan 8.270 nan 0.000 0.427 65 Y N 1.059 121.407 120.300 0.080 0.000 2.721 65 Y HA 0.196 4.746 4.550 0.000 0.000 0.328 65 Y C 0.547 176.525 175.900 0.130 0.000 1.003 65 Y CA -0.565 57.593 58.100 0.097 0.000 1.275 65 Y CB 1.190 39.715 38.460 0.108 0.000 1.097 65 Y HN 0.476 nan 8.280 nan 0.000 0.514 66 E N 4.720 125.018 120.200 0.162 0.000 2.174 66 E HA 0.345 4.695 4.350 0.000 0.000 0.282 66 E C -1.174 175.495 176.600 0.115 0.000 0.992 66 E CA -0.574 55.894 56.400 0.114 0.000 0.803 66 E CB 1.356 31.084 29.700 0.047 0.000 1.090 66 E HN 0.717 nan 8.360 nan 0.000 0.396 67 I N 4.447 125.093 120.570 0.127 0.000 2.498 67 I HA 0.400 4.570 4.170 0.000 0.000 0.301 67 I C -0.657 175.496 176.117 0.060 0.000 0.984 67 I CA -0.862 60.507 61.300 0.115 0.000 1.204 67 I CB 0.737 38.841 38.000 0.174 0.000 1.362 67 I HN 0.573 nan 8.210 nan 0.000 0.471 68 R N 3.775 124.315 120.500 0.066 0.000 2.561 68 R HA 0.510 4.850 4.340 0.000 0.000 0.297 68 R C -1.468 174.804 176.300 -0.047 0.000 0.969 68 R CA -0.718 55.340 56.100 -0.071 0.000 0.879 68 R CB 1.312 31.575 30.300 -0.061 0.000 1.178 68 R HN 0.534 nan 8.270 nan 0.000 0.445 69 T N 2.814 117.258 114.554 -0.184 0.000 3.444 69 T HA 0.206 4.556 4.350 0.000 0.000 0.265 69 T C -0.081 174.546 174.700 -0.122 0.000 1.537 69 T CA -0.684 61.371 62.100 -0.076 0.000 1.530 69 T CB -0.436 68.424 68.868 -0.014 0.000 0.958 69 T HN 0.464 nan 8.240 nan 0.000 0.684 70 H N 2.440 121.538 119.070 0.046 0.000 2.836 70 H HA 0.444 5.000 4.556 0.000 0.000 0.368 70 H C 0.385 175.718 175.328 0.009 0.000 1.164 70 H CA -0.048 56.026 56.048 0.044 0.000 1.425 70 H CB 0.864 30.677 29.762 0.084 0.000 1.414 70 H HN 0.482 nan 8.280 nan 0.000 0.614 71 L N -0.819 120.486 121.223 0.136 0.000 2.666 71 L HA 0.497 4.837 4.340 0.000 0.000 0.259 71 L C -1.433 175.466 176.870 0.049 0.000 0.919 71 L CA -1.173 53.704 54.840 0.063 0.000 0.927 71 L CB 2.126 44.199 42.059 0.022 0.000 1.423 71 L HN 0.362 nan 8.230 nan 0.000 0.426 72 R N 3.562 124.081 120.500 0.032 0.000 2.604 72 R HA 0.501 4.841 4.340 0.000 0.000 0.287 72 R C -0.016 176.290 176.300 0.010 0.000 0.970 72 R CA -0.804 55.308 56.100 0.021 0.000 0.946 72 R CB 2.508 32.819 30.300 0.017 0.000 1.127 72 R HN 0.807 nan 8.270 nan 0.000 0.473 73 L N 1.421 122.648 121.223 0.007 0.000 2.327 73 L HA 0.061 4.401 4.340 0.000 0.000 0.192 73 L C 0.915 177.786 176.870 0.001 0.000 1.158 73 L CA 1.285 56.127 54.840 0.003 0.000 0.813 73 L CB -0.299 41.762 42.059 0.003 0.000 1.021 73 L HN 0.540 nan 8.230 nan 0.000 0.481 74 V N -0.416 119.498 119.914 0.001 0.000 0.683 74 V HA -0.313 3.807 4.120 0.000 0.000 0.092 74 V C 0.340 176.433 176.094 -0.001 0.000 0.903 74 V CA 1.160 63.460 62.300 -0.000 0.000 3.123 74 V CB -1.213 30.610 31.823 -0.001 0.000 0.262 74 V HN 0.787 nan 8.190 nan 0.000 0.212 75 D N 0.573 120.972 120.400 -0.001 0.000 2.897 75 D HA -0.130 4.510 4.640 0.000 0.000 0.250 75 D C -0.268 176.031 176.300 -0.001 0.000 1.086 75 D CA 0.911 54.910 54.000 -0.001 0.000 0.799 75 D CB -0.902 39.898 40.800 -0.001 0.000 1.043 75 D HN 0.685 nan 8.370 nan 0.000 0.427 76 I N 0.028 120.597 120.570 -0.001 0.000 2.993 76 I HA 0.055 4.225 4.170 0.000 0.000 0.286 76 I C 1.562 177.679 176.117 -0.001 0.000 1.215 76 I CA -0.344 60.955 61.300 -0.001 0.000 1.393 76 I CB 0.661 38.661 38.000 -0.001 0.000 1.371 76 I HN -0.105 nan 8.210 nan 0.000 0.602 77 V N 2.307 122.220 119.914 -0.001 0.000 3.267 77 V HA 0.287 4.407 4.120 0.000 0.000 0.317 77 V C -0.418 175.675 176.094 -0.001 0.000 1.131 77 V CA -0.641 61.659 62.300 -0.001 0.000 1.031 77 V CB 1.165 32.987 31.823 -0.001 0.000 1.159 77 V HN 0.905 nan 8.190 nan 0.000 0.454 78 E N -1.016 119.183 120.200 -0.001 0.000 2.266 78 E HA -0.118 4.232 4.350 0.000 0.000 0.209 78 E C -2.683 173.917 176.600 -0.001 0.000 1.286 78 E CA 0.103 56.502 56.400 -0.001 0.000 0.677 78 E CB -1.855 27.844 29.700 -0.001 0.000 1.173 78 E HN 0.565 nan 8.360 nan 0.000 0.384 79 P HA 0.022 nan 4.420 nan 0.000 0.263 79 P C -0.178 177.122 177.300 -0.000 0.000 1.247 79 P CA 0.239 63.339 63.100 -0.000 0.000 0.876 79 P CB 0.607 32.307 31.700 -0.000 0.000 0.928 80 T N -0.621 113.933 114.554 -0.000 0.000 2.945 80 T HA 0.301 4.651 4.350 0.000 0.000 0.286 80 T C 0.547 175.247 174.700 -0.000 0.000 1.025 80 T CA -0.868 61.232 62.100 -0.000 0.000 1.039 80 T CB 1.237 70.105 68.868 -0.000 0.000 1.068 80 T HN 0.124 nan 8.240 nan 0.000 0.497 81 E N 1.103 121.302 120.200 -0.000 0.000 2.424 81 E HA 0.127 4.477 4.350 0.000 0.000 0.237 81 E C -0.069 176.531 176.600 -0.000 0.000 1.381 81 E CA 0.003 56.403 56.400 -0.000 0.000 1.587 81 E CB 0.062 29.762 29.700 -0.000 0.000 1.398 81 E HN 0.634 nan 8.360 nan 0.000 0.439 82 K N -1.755 118.645 120.400 -0.000 0.000 2.554 82 K HA 0.146 4.466 4.320 0.000 0.000 0.211 82 K C 1.116 177.716 176.600 -0.000 0.000 1.226 82 K CA 0.055 56.342 56.287 -0.000 0.000 1.025 82 K CB 0.794 33.294 32.500 -0.000 0.000 1.021 82 K HN -0.145 nan 8.250 nan 0.000 0.600 83 T N 0.097 114.651 114.554 -0.000 0.000 3.023 83 T HA 0.064 4.414 4.350 0.000 0.000 0.253 83 T C 1.154 175.854 174.700 -0.000 0.000 1.038 83 T CA 0.153 62.252 62.100 -0.000 0.000 0.962 83 T CB 0.287 69.154 68.868 -0.000 0.000 1.018 83 T HN -0.132 nan 8.240 nan 0.000 0.521 84 V N 2.206 122.120 119.914 -0.000 0.000 3.546 84 V HA -0.027 4.093 4.120 0.000 0.000 0.272 84 V C 1.498 177.592 176.094 0.000 0.000 1.228 84 V CA 1.590 63.890 62.300 -0.000 0.000 1.184 84 V CB -0.571 31.252 31.823 0.000 0.000 0.886 84 V HN 0.461 nan 8.190 nan 0.000 0.508 85 D N -0.993 119.407 120.400 0.000 0.000 2.464 85 D HA 0.161 4.801 4.640 0.000 0.000 0.272 85 D C 2.003 178.303 176.300 0.000 0.000 1.224 85 D CA 0.679 54.679 54.000 0.000 0.000 1.118 85 D CB -0.030 40.770 40.800 0.000 0.000 1.710 85 D HN 0.097 nan 8.370 nan 0.000 0.479 86 A N 0.253 123.073 122.820 0.000 0.000 1.972 86 A HA 0.058 4.378 4.320 0.000 0.000 0.219 86 A C 1.164 178.747 177.584 -0.000 0.000 1.169 86 A CA 1.052 53.089 52.037 -0.000 0.000 0.635 86 A CB -0.168 18.832 19.000 -0.000 0.000 0.810 86 A HN 0.353 nan 8.150 nan 0.000 0.446 87 L N -2.066 119.157 121.223 -0.000 0.000 3.289 87 L HA 0.436 4.776 4.340 0.000 0.000 0.291 87 L C 0.752 177.621 176.870 -0.001 0.000 1.279 87 L CA 0.517 55.356 54.840 -0.001 0.000 1.025 87 L CB -0.045 42.014 42.059 -0.001 0.000 1.413 87 L HN 0.518 nan 8.230 nan 0.000 0.593 88 M N -1.462 118.138 119.600 -0.000 0.000 2.268 88 M HA 0.207 4.687 4.480 0.000 0.000 0.355 88 M C 1.150 177.450 176.300 0.000 0.000 0.938 88 M CA 0.528 55.828 55.300 -0.000 0.000 1.025 88 M CB 0.770 33.370 32.600 -0.000 0.000 1.773 88 M HN 0.117 nan 8.290 nan 0.000 0.613 89 R N -1.490 119.010 120.500 0.000 0.000 2.700 89 R HA 0.308 4.648 4.340 0.000 0.000 0.151 89 R C -0.015 176.285 176.300 0.001 0.000 0.918 89 R CA -0.033 56.067 56.100 0.001 0.000 1.891 89 R CB 0.638 30.939 30.300 0.001 0.000 1.667 89 R HN 0.137 nan 8.270 nan 0.000 0.523 90 L N 3.947 125.170 121.223 0.001 0.000 2.583 90 L HA 0.163 4.503 4.340 0.000 0.000 0.239 90 L C -1.076 175.794 176.870 0.000 0.000 1.347 90 L CA -0.031 54.810 54.840 0.001 0.000 1.246 90 L CB -0.256 41.803 42.059 0.001 0.000 1.496 90 L HN 0.166 nan 8.230 nan 0.000 0.413 91 D N 1.188 121.588 120.400 0.001 0.000 2.389 91 D HA 0.294 4.934 4.640 0.000 0.000 0.256 91 D C -0.359 175.942 176.300 0.001 0.000 1.239 91 D CA -0.434 53.566 54.000 -0.000 0.000 0.925 91 D CB 0.625 41.425 40.800 -0.001 0.000 1.145 91 D HN 0.110 nan 8.370 nan 0.000 0.542 92 L N 0.211 121.435 121.223 0.001 0.000 2.282 92 L HA 0.895 5.235 4.340 0.000 0.000 0.287 92 L C -0.139 176.732 176.870 0.002 0.000 1.075 92 L CA -0.810 54.031 54.840 0.002 0.000 0.839 92 L CB 0.810 42.871 42.059 0.003 0.000 1.219 92 L HN 0.461 nan 8.230 nan 0.000 0.434 93 A N 2.432 125.254 122.820 0.002 0.000 2.574 93 A HA 0.923 5.243 4.320 0.000 0.000 0.297 93 A C -0.049 177.538 177.584 0.004 0.000 1.062 93 A CA 0.213 52.251 52.037 0.001 0.000 0.686 93 A CB 1.983 20.980 19.000 -0.006 0.000 1.285 93 A HN 0.779 nan 8.150 nan 0.000 0.403 94 A N 0.515 123.339 122.820 0.007 0.000 1.609 94 A HA 0.525 4.845 4.320 0.000 0.000 0.215 94 A C 1.490 179.087 177.584 0.023 0.000 1.796 94 A CA 1.150 53.197 52.037 0.016 0.000 1.303 94 A CB -0.505 18.509 19.000 0.023 0.000 1.240 94 A HN 1.912 nan 8.150 nan 0.000 0.429 95 G N 0.406 109.222 108.800 0.028 0.000 3.233 95 G HA2 0.429 4.389 3.960 0.000 0.000 0.227 95 G HA3 0.429 4.389 3.960 0.000 0.000 0.227 95 G C 0.320 175.193 174.900 -0.045 0.000 1.175 95 G CA 0.892 46.017 45.100 0.042 0.000 0.781 95 G HN 1.329 nan 8.290 nan 0.000 0.542 96 V N -2.357 117.526 119.914 -0.052 0.000 2.823 96 V HA 0.696 4.816 4.120 0.000 0.000 0.312 96 V C -1.743 174.306 176.094 -0.076 0.000 1.072 96 V CA -1.324 60.925 62.300 -0.086 0.000 0.937 96 V CB 2.485 34.279 31.823 -0.048 0.000 1.013 96 V HN -0.092 nan 8.190 nan 0.000 0.430 97 D N 2.423 122.767 120.400 -0.093 0.000 2.198 97 D HA 0.517 5.157 4.640 0.000 0.000 0.245 97 D C 0.065 176.340 176.300 -0.042 0.000 1.079 97 D CA -0.070 53.891 54.000 -0.066 0.000 0.854 97 D CB 1.902 42.653 40.800 -0.080 0.000 1.148 97 D HN 0.938 nan 8.370 nan 0.000 0.456 98 V N 1.796 121.694 119.914 -0.027 0.000 2.180 98 V HA 0.331 4.451 4.120 0.000 0.000 0.265 98 V C 0.394 176.479 176.094 -0.015 0.000 1.214 98 V CA -0.669 61.620 62.300 -0.018 0.000 1.130 98 V CB 0.392 32.207 31.823 -0.013 0.000 1.266 98 V HN 0.450 nan 8.190 nan 0.000 0.473 99 Q N 2.901 122.691 119.800 -0.016 0.000 2.800 99 Q HA 0.312 4.652 4.340 0.000 0.000 0.261 99 Q C 0.414 176.409 176.000 -0.008 0.000 1.093 99 Q CA -0.116 55.679 55.803 -0.012 0.000 0.943 99 Q CB -0.110 28.620 28.738 -0.013 0.000 1.591 99 Q HN 0.841 nan 8.270 nan 0.000 0.429 100 I N -0.370 120.196 120.570 -0.007 0.000 3.205 100 I HA -0.183 3.987 4.170 0.000 0.000 0.287 100 I C 0.970 177.084 176.117 -0.004 0.000 1.266 100 I CA 0.459 61.756 61.300 -0.005 0.000 1.378 100 I CB 0.125 38.123 38.000 -0.004 0.000 1.347 100 I HN 0.351 nan 8.210 nan 0.000 0.603 101 S N 2.512 118.210 115.700 -0.003 0.000 3.788 101 S HA 0.419 4.889 4.470 0.000 0.000 0.287 101 S C -0.504 174.095 174.600 -0.002 0.000 1.117 101 S CA -0.940 57.259 58.200 -0.002 0.000 1.370 101 S CB 0.665 63.864 63.200 -0.002 0.000 1.699 101 S HN 0.439 nan 8.310 nan 0.000 0.418 102 L N 0.611 121.833 121.223 -0.001 0.000 2.777 102 L HA 0.938 5.278 4.340 0.000 0.000 0.218 102 L C 0.890 177.760 176.870 -0.001 0.000 1.960 102 L CA 0.416 55.256 54.840 -0.001 0.000 2.783 102 L CB 0.553 42.611 42.059 -0.001 0.000 2.715 102 L HN 1.183 nan 8.230 nan 0.000 0.652 103 G N 0.000 108.800 108.800 -0.001 0.000 5.446 103 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 103 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 103 G CA 0.000 nan 45.100 nan 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925