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 2v5h_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 3.285 123.688 120.400 0.006 0.000 2.426 2 K HA 0.526 4.846 4.320 0.000 0.000 0.251 2 K C -1.398 175.209 176.600 0.012 0.000 0.941 2 K CA -0.809 55.484 56.287 0.010 0.000 0.808 2 K CB 2.707 35.214 32.500 0.012 0.000 1.265 2 K HN 0.663 nan 8.250 nan 0.000 0.432 3 K N 2.812 123.222 120.400 0.017 0.000 2.201 3 K HA 0.404 4.725 4.320 0.000 0.000 0.278 3 K C -0.690 175.930 176.600 0.034 0.000 1.027 3 K CA -0.426 55.873 56.287 0.021 0.000 0.909 3 K CB 0.604 33.117 32.500 0.021 0.000 1.062 3 K HN 0.536 nan 8.250 nan 0.000 0.465 4 I N 4.146 124.734 120.570 0.029 0.000 2.382 4 I HA 0.177 4.347 4.170 0.000 0.000 0.285 4 I C -0.517 175.624 176.117 0.041 0.000 1.007 4 I CA -0.535 60.785 61.300 0.033 0.000 1.142 4 I CB 1.745 39.751 38.000 0.010 0.000 1.289 4 I HN 0.550 nan 8.210 nan 0.000 0.453 5 E N 5.565 125.814 120.200 0.082 0.000 2.156 5 E HA 0.652 5.002 4.350 0.000 0.000 0.279 5 E C -0.642 175.985 176.600 0.046 0.000 0.965 5 E CA -0.667 55.792 56.400 0.099 0.000 0.789 5 E CB 2.024 31.846 29.700 0.202 0.000 1.098 5 E HN 0.640 nan 8.360 nan 0.000 0.397 6 A N 4.713 127.535 122.820 0.004 0.000 2.311 6 A HA 0.384 4.705 4.320 0.000 0.000 0.306 6 A C -0.511 177.053 177.584 -0.033 0.000 1.189 6 A CA -0.747 51.257 52.037 -0.055 0.000 0.791 6 A CB 0.448 19.410 19.000 -0.063 0.000 1.172 6 A HN 0.486 nan 8.150 nan 0.000 0.481 7 I N 4.421 124.964 120.570 -0.045 0.000 2.396 7 I HA 0.322 4.492 4.170 0.000 0.000 0.289 7 I C 0.259 176.351 176.117 -0.041 0.000 1.056 7 I CA 0.228 61.521 61.300 -0.012 0.000 1.365 7 I CB -0.276 37.739 38.000 0.026 0.000 1.407 7 I HN 0.662 nan 8.210 nan 0.000 0.509 8 I N 3.870 124.420 120.570 -0.034 0.000 3.074 8 I HA 0.597 4.767 4.170 0.000 0.000 0.310 8 I C -0.215 175.874 176.117 -0.048 0.000 1.153 8 I CA -1.343 59.920 61.300 -0.061 0.000 0.993 8 I CB 1.908 39.853 38.000 -0.093 0.000 1.237 8 I HN 0.354 nan 8.210 nan 0.000 0.443 9 R N 2.636 123.084 120.500 -0.086 0.000 2.489 9 R HA 0.200 4.540 4.340 0.000 0.000 0.287 9 R C -1.892 174.352 176.300 -0.094 0.000 1.053 9 R CA -1.142 54.926 56.100 -0.054 0.000 1.036 9 R CB 0.045 30.295 30.300 -0.082 0.000 0.966 9 R HN 0.461 nan 8.270 nan 0.000 0.432 10 P HA -0.234 nan 4.420 nan 0.000 0.216 10 P C 0.965 178.287 177.300 0.037 0.000 1.154 10 P CA 1.398 64.528 63.100 0.049 0.000 0.865 10 P CB -0.063 31.709 31.700 0.119 0.000 0.789 11 F N -0.756 119.213 119.950 0.033 0.000 2.408 11 F HA 0.011 4.538 4.527 0.000 0.000 0.300 11 F C 1.395 177.205 175.800 0.017 0.000 1.090 11 F CA 1.025 59.038 58.000 0.021 0.000 1.427 11 F CB -0.902 38.107 39.000 0.016 0.000 1.070 11 F HN -0.267 nan 8.300 nan 0.000 0.549 12 K N 1.223 121.227 120.400 -0.660 0.000 2.459 12 K HA 0.090 4.410 4.320 0.000 0.000 0.193 12 K C 2.148 178.621 176.600 -0.211 0.000 1.030 12 K CA 0.156 56.113 56.287 -0.551 0.000 1.026 12 K CB -0.506 31.630 32.500 -0.608 0.000 0.809 12 K HN 0.454 nan 8.250 nan 0.000 0.504 13 L N 1.200 122.349 121.223 -0.123 0.000 1.978 13 L HA -0.297 4.043 4.340 0.000 0.000 0.218 13 L C 1.963 178.811 176.870 -0.037 0.000 1.075 13 L CA 1.985 56.789 54.840 -0.059 0.000 0.767 13 L CB -0.314 41.733 42.059 -0.021 0.000 0.890 13 L HN 0.180 nan 8.230 nan 0.000 0.434 14 D N -0.436 119.956 120.400 -0.013 0.000 2.123 14 D HA -0.258 4.383 4.640 0.000 0.000 0.196 14 D C 2.086 178.382 176.300 -0.006 0.000 0.992 14 D CA 1.465 55.466 54.000 0.002 0.000 0.833 14 D CB 0.060 40.875 40.800 0.024 0.000 0.954 14 D HN 0.376 nan 8.370 nan 0.000 0.455 15 E N -0.385 119.807 120.200 -0.014 0.000 2.077 15 E HA -0.136 4.214 4.350 0.000 0.000 0.193 15 E C 2.155 178.738 176.600 -0.029 0.000 0.989 15 E CA 0.891 57.282 56.400 -0.015 0.000 0.800 15 E CB 0.170 29.860 29.700 -0.016 0.000 0.746 15 E HN 0.093 nan 8.360 nan 0.000 0.452 16 V N 1.520 121.404 119.914 -0.050 0.000 2.307 16 V HA -0.252 3.868 4.120 0.000 0.000 0.245 16 V C 2.520 178.596 176.094 -0.030 0.000 1.045 16 V CA 2.061 64.333 62.300 -0.047 0.000 1.024 16 V CB -0.577 31.208 31.823 -0.064 0.000 0.651 16 V HN 0.281 nan 8.190 nan 0.000 0.449 17 K N 0.161 120.546 120.400 -0.025 0.000 2.020 17 K HA -0.222 4.098 4.320 0.000 0.000 0.212 17 K C 2.128 178.721 176.600 -0.010 0.000 1.050 17 K CA 2.126 58.404 56.287 -0.015 0.000 0.929 17 K CB -0.331 32.163 32.500 -0.010 0.000 0.714 17 K HN 0.412 nan 8.250 nan 0.000 0.443 18 I N 0.912 121.477 120.570 -0.008 0.000 2.208 18 I HA -0.288 3.882 4.170 0.000 0.000 0.245 18 I C 2.495 178.608 176.117 -0.006 0.000 1.097 18 I CA 1.264 62.561 61.300 -0.004 0.000 1.363 18 I CB -0.335 37.665 38.000 0.000 0.000 1.051 18 I HN 0.308 nan 8.210 nan 0.000 0.413 19 A N 0.448 123.262 122.820 -0.010 0.000 1.902 19 A HA -0.170 4.150 4.320 0.000 0.000 0.217 19 A C 2.139 179.717 177.584 -0.011 0.000 1.181 19 A CA 1.423 53.453 52.037 -0.011 0.000 0.623 19 A CB -0.602 18.389 19.000 -0.016 0.000 0.818 19 A HN 0.278 nan 8.150 nan 0.000 0.443 20 L N -0.429 120.786 121.223 -0.013 0.000 2.027 20 L HA -0.090 4.250 4.340 0.000 0.000 0.206 20 L C 2.651 179.516 176.870 -0.007 0.000 1.074 20 L CA 1.360 56.193 54.840 -0.011 0.000 0.745 20 L CB -1.020 41.031 42.059 -0.013 0.000 0.898 20 L HN 0.205 nan 8.230 nan 0.000 0.433 21 V N 0.222 120.132 119.914 -0.006 0.000 2.287 21 V HA -0.312 3.809 4.120 0.000 0.000 0.248 21 V C 2.264 178.356 176.094 -0.003 0.000 1.053 21 V CA 1.789 64.087 62.300 -0.004 0.000 1.027 21 V CB -0.721 31.100 31.823 -0.003 0.000 0.646 21 V HN 0.485 nan 8.190 nan 0.000 0.447 22 N N 0.473 119.171 118.700 -0.003 0.000 2.289 22 N HA -0.075 4.666 4.740 0.000 0.000 0.184 22 N C 1.549 177.057 175.510 -0.003 0.000 1.016 22 N CA 1.425 54.474 53.050 -0.003 0.000 0.872 22 N CB -0.366 38.119 38.487 -0.002 0.000 0.973 22 N HN 0.532 nan 8.380 nan 0.000 0.433 23 A N -0.304 122.514 122.820 -0.005 0.000 2.259 23 A HA 0.421 4.742 4.320 0.000 0.000 0.208 23 A C 1.471 179.053 177.584 -0.004 0.000 1.201 23 A CA 0.685 52.719 52.037 -0.005 0.000 0.824 23 A CB -0.402 18.594 19.000 -0.007 0.000 0.838 23 A HN 0.297 nan 8.150 nan 0.000 0.485 24 G N -0.888 107.910 108.800 -0.003 0.000 2.157 24 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 24 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 24 G C -0.024 174.875 174.900 -0.003 0.000 0.979 24 G CA 0.100 45.198 45.100 -0.003 0.000 0.650 24 G HN 0.307 nan 8.290 nan 0.000 0.529 25 I N 0.937 121.505 120.570 -0.004 0.000 2.533 25 I HA 0.258 4.428 4.170 0.000 0.000 0.284 25 I C 1.661 177.776 176.117 -0.003 0.000 1.109 25 I CA -0.266 61.032 61.300 -0.004 0.000 1.412 25 I CB 1.041 39.038 38.000 -0.005 0.000 1.396 25 I HN -0.066 nan 8.210 nan 0.000 0.543 26 V N 5.859 125.771 119.914 -0.002 0.000 2.627 26 V HA 0.251 4.371 4.120 0.000 0.000 0.239 26 V C 1.069 177.162 176.094 -0.001 0.000 1.077 26 V CA 0.931 63.230 62.300 -0.001 0.000 1.103 26 V CB 0.502 32.324 31.823 -0.001 0.000 0.802 26 V HN 0.862 nan 8.190 nan 0.000 0.482 27 G N -0.369 108.431 108.800 -0.001 0.000 2.400 27 G HA2 0.673 4.633 3.960 0.000 0.000 0.333 27 G HA3 0.673 4.633 3.960 0.000 0.000 0.333 27 G C -1.032 173.868 174.900 -0.001 0.000 1.143 27 G CA -0.316 44.783 45.100 -0.001 0.000 0.914 27 G HN 0.108 nan 8.290 nan 0.000 0.480 28 M N 1.257 120.857 119.600 -0.001 0.000 2.389 28 M HA 0.398 4.878 4.480 0.000 0.000 0.291 28 M C -0.983 175.317 176.300 -0.000 0.000 1.128 28 M CA -0.528 54.771 55.300 -0.001 0.000 0.942 28 M CB 2.452 35.050 32.600 -0.003 0.000 1.783 28 M HN 0.761 nan 8.290 nan 0.000 0.501 29 T N 1.347 115.901 114.554 0.001 0.000 2.893 29 T HA 0.850 5.200 4.350 0.000 0.000 0.293 29 T C -0.820 173.881 174.700 0.001 0.000 1.027 29 T CA -0.743 61.358 62.100 0.001 0.000 0.988 29 T CB 1.540 70.409 68.868 0.001 0.000 1.043 29 T HN 0.586 nan 8.240 nan 0.000 0.461 30 V N 0.602 120.517 119.914 0.001 0.000 2.628 30 V HA 0.945 5.065 4.120 0.000 0.000 0.306 30 V C -0.086 176.010 176.094 0.003 0.000 1.045 30 V CA -0.953 61.348 62.300 0.002 0.000 0.905 30 V CB 1.279 33.103 31.823 0.002 0.000 0.997 30 V HN 1.272 nan 8.190 nan 0.000 0.436 31 S N 1.496 117.198 115.700 0.004 0.000 2.595 31 S HA 0.663 5.133 4.470 0.000 0.000 0.281 31 S C -0.859 173.744 174.600 0.005 0.000 1.117 31 S CA -1.016 57.186 58.200 0.003 0.000 0.873 31 S CB 1.862 65.061 63.200 -0.002 0.000 1.108 31 S HN 0.795 nan 8.310 nan 0.000 0.477 32 E N 0.300 120.502 120.200 0.003 0.000 2.331 32 E HA 0.633 4.984 4.350 0.000 0.000 0.272 32 E C -1.069 175.528 176.600 -0.005 0.000 1.036 32 E CA -0.564 55.840 56.400 0.006 0.000 0.864 32 E CB 1.472 31.177 29.700 0.009 0.000 1.035 32 E HN 0.359 nan 8.360 nan 0.000 0.408 33 V N 2.873 122.786 119.914 -0.001 0.000 3.087 33 V HA 0.393 4.513 4.120 0.000 0.000 0.306 33 V C -0.995 175.093 176.094 -0.009 0.000 1.187 33 V CA -0.723 61.570 62.300 -0.013 0.000 0.999 33 V CB 2.497 34.322 31.823 0.004 0.000 1.049 33 V HN 0.607 nan 8.190 nan 0.000 0.431 34 R N 1.093 121.574 120.500 -0.031 0.000 2.637 34 R HA 0.816 5.156 4.340 0.000 0.000 0.291 34 R C -0.316 176.078 176.300 0.157 0.000 0.963 34 R CA -0.402 55.712 56.100 0.022 0.000 0.901 34 R CB 2.161 32.443 30.300 -0.030 0.000 1.160 34 R HN 0.934 nan 8.270 nan 0.000 0.457 35 G N 1.494 110.455 108.800 0.268 0.000 2.690 35 G HA2 0.629 4.589 3.960 0.000 0.000 0.291 35 G HA3 0.629 4.589 3.960 0.000 0.000 0.291 35 G C -1.655 173.439 174.900 0.324 0.000 1.403 35 G CA -0.670 44.643 45.100 0.355 0.000 0.864 35 G HN 0.459 nan 8.290 nan 0.000 0.480 36 F N -0.703 119.272 119.950 0.042 0.000 2.569 36 F HA 0.780 5.307 4.527 0.000 0.000 0.312 36 F C 0.426 176.212 175.800 -0.024 0.000 1.109 36 F CA -0.739 57.212 58.000 -0.082 0.000 0.919 36 F CB 2.128 40.970 39.000 -0.263 0.000 1.211 36 F HN 0.736 nan 8.300 nan 0.000 0.446 37 G N 2.696 111.511 108.800 0.024 0.000 2.958 37 G HA2 0.132 4.093 3.960 0.000 0.000 0.225 37 G HA3 0.132 4.093 3.960 0.000 0.000 0.225 37 G C 0.055 174.977 174.900 0.036 0.000 1.036 37 G CA -0.530 44.541 45.100 -0.048 0.000 0.880 37 G HN 0.777 nan 8.290 nan 0.000 0.557 38 R N 0.048 120.621 120.500 0.121 0.000 2.707 38 R HA 0.623 4.963 4.340 0.000 0.000 0.270 38 R C -0.666 175.689 176.300 0.091 0.000 1.083 38 R CA 0.112 56.271 56.100 0.098 0.000 1.182 38 R CB 0.605 30.966 30.300 0.103 0.000 1.084 38 R HN 0.027 nan 8.270 nan 0.000 0.528 39 Q N -0.432 119.405 119.800 0.062 0.000 2.878 39 Q HA 0.314 4.654 4.340 0.000 0.000 0.341 39 Q C -1.047 174.976 176.000 0.038 0.000 0.824 39 Q CA -0.513 55.320 55.803 0.050 0.000 0.811 39 Q CB 1.378 30.140 28.738 0.041 0.000 1.364 39 Q HN 0.694 nan 8.270 nan 0.000 0.514 40 K N -0.339 120.079 120.400 0.029 0.000 2.526 40 K HA 0.557 4.878 4.320 0.000 0.000 0.214 40 K C 0.460 177.073 176.600 0.022 0.000 1.088 40 K CA -0.037 56.266 56.287 0.026 0.000 1.058 40 K CB -0.289 32.223 32.500 0.021 0.000 1.653 40 K HN 0.985 nan 8.250 nan 0.000 0.521 41 G N 0.959 109.773 108.800 0.024 0.000 2.368 41 G HA2 -0.066 3.894 3.960 0.000 0.000 0.290 41 G HA3 -0.066 3.894 3.960 0.000 0.000 0.290 41 G C -0.385 174.526 174.900 0.018 0.000 1.098 41 G CA 0.265 45.375 45.100 0.017 0.000 1.073 41 G HN 0.982 nan 8.290 nan 0.000 0.511 42 Q N -0.244 119.572 119.800 0.026 0.000 2.340 42 Q HA 0.726 5.067 4.340 0.000 0.000 0.276 42 Q C 0.055 176.079 176.000 0.039 0.000 1.048 42 Q CA 0.082 55.902 55.803 0.028 0.000 0.832 42 Q CB 1.692 30.448 28.738 0.029 0.000 1.373 42 Q HN 0.929 nan 8.270 nan 0.000 0.409 43 T N -0.365 114.212 114.554 0.037 0.000 2.902 43 T HA 0.633 4.983 4.350 0.000 0.000 0.283 43 T C -0.352 174.395 174.700 0.078 0.000 1.009 43 T CA -0.692 61.439 62.100 0.051 0.000 1.051 43 T CB 1.260 70.143 68.868 0.024 0.000 0.999 43 T HN 0.582 nan 8.240 nan 0.000 0.474 44 E N 1.596 121.868 120.200 0.121 0.000 2.249 44 E HA 0.292 4.642 4.350 0.000 0.000 0.280 44 E C -0.302 176.425 176.600 0.213 0.000 1.016 44 E CA -0.834 55.662 56.400 0.161 0.000 0.830 44 E CB 0.732 30.540 29.700 0.179 0.000 1.081 44 E HN 0.537 nan 8.360 nan 0.000 0.395 45 R N 3.611 124.225 120.500 0.191 0.000 2.229 45 R HA 0.238 4.578 4.340 0.000 0.000 0.328 45 R C -1.121 175.367 176.300 0.313 0.000 1.009 45 R CA -0.537 55.682 56.100 0.199 0.000 0.864 45 R CB 0.875 31.238 30.300 0.104 0.000 1.085 45 R HN 0.477 nan 8.270 nan 0.000 0.453 46 Y N 1.980 122.437 120.300 0.261 0.000 2.406 46 Y HA 0.192 4.742 4.550 0.000 0.000 0.340 46 Y C 0.100 176.139 175.900 0.232 0.000 0.975 46 Y CA -0.887 57.361 58.100 0.247 0.000 1.056 46 Y CB 1.226 39.831 38.460 0.243 0.000 1.210 46 Y HN 0.619 nan 8.280 nan 0.000 0.448 47 R N 4.418 124.658 120.500 -0.432 0.000 3.387 47 R HA -0.272 4.068 4.340 0.000 0.000 0.254 47 R C 0.985 177.245 176.300 -0.066 0.000 1.006 47 R CA 1.319 57.244 56.100 -0.291 0.000 0.677 47 R CB -1.816 28.256 30.300 -0.380 0.000 1.063 47 R HN 1.448 nan 8.270 nan 0.000 0.453 48 G N -1.736 107.051 108.800 -0.023 0.000 2.241 48 G HA2 -0.332 3.628 3.960 0.000 0.000 0.244 48 G HA3 -0.332 3.628 3.960 0.000 0.000 0.244 48 G C 0.129 175.026 174.900 -0.004 0.000 0.998 48 G CA 0.305 45.399 45.100 -0.009 0.000 0.621 48 G HN 0.448 nan 8.290 nan 0.000 0.519 49 S N 0.614 116.328 115.700 0.022 0.000 2.608 49 S HA 0.600 5.070 4.470 0.000 0.000 0.291 49 S C -0.178 174.277 174.600 -0.241 0.000 1.146 49 S CA -0.654 57.463 58.200 -0.139 0.000 1.043 49 S CB 1.976 65.039 63.200 -0.228 0.000 1.037 49 S HN 0.429 nan 8.310 nan 0.000 0.520 50 E N 0.687 120.667 120.200 -0.367 0.000 2.283 50 E HA 0.379 4.729 4.350 0.000 0.000 0.278 50 E C -1.422 174.857 176.600 -0.534 0.000 1.027 50 E CA -0.147 56.085 56.400 -0.279 0.000 0.843 50 E CB 0.781 30.386 29.700 -0.158 0.000 1.062 50 E HN 0.522 nan 8.360 nan 0.000 0.401 51 Y N -0.060 120.257 120.300 0.027 0.000 2.512 51 Y HA 0.180 4.730 4.550 0.000 0.000 0.348 51 Y C 1.136 177.015 175.900 -0.035 0.000 0.990 51 Y CA -0.585 57.508 58.100 -0.012 0.000 1.033 51 Y CB 2.118 40.569 38.460 -0.016 0.000 1.259 51 Y HN 0.604 nan 8.280 nan 0.000 0.461 52 T N -2.816 111.787 114.554 0.082 0.000 3.286 52 T HA 0.036 4.386 4.350 0.000 0.000 0.237 52 T C 0.811 175.438 174.700 -0.122 0.000 0.969 52 T CA 0.642 62.738 62.100 -0.006 0.000 1.298 52 T CB -0.375 68.471 68.868 -0.036 0.000 1.053 52 T HN 0.401 nan 8.240 nan 0.000 0.402 53 V N 2.349 122.098 119.914 -0.275 0.000 3.276 53 V HA 0.297 4.417 4.120 0.000 0.000 0.319 53 V C -0.226 175.267 176.094 -1.001 0.000 1.427 53 V CA -0.422 61.444 62.300 -0.723 0.000 1.102 53 V CB -0.186 31.300 31.823 -0.561 0.000 1.020 53 V HN 0.571 nan 8.190 nan 0.000 0.456 54 E N -0.191 119.683 120.200 -0.542 0.000 2.250 54 E HA 0.261 4.611 4.350 0.000 0.000 0.269 54 E C -1.020 175.312 176.600 -0.448 0.000 1.018 54 E CA -0.813 55.304 56.400 -0.472 0.000 0.873 54 E CB 1.211 30.785 29.700 -0.211 0.000 1.134 54 E HN 0.238 nan 8.360 nan 0.000 0.403 55 F N 0.871 120.718 119.950 -0.172 0.000 2.467 55 F HA 0.219 4.746 4.527 0.001 0.000 0.362 55 F C 0.286 175.920 175.800 -0.277 0.000 1.090 55 F CA -0.389 57.557 58.000 -0.089 0.000 1.202 55 F CB 0.557 39.541 39.000 -0.026 0.000 1.113 55 F HN 0.089 nan 8.300 nan 0.000 0.541 56 L N 3.082 124.243 121.223 -0.104 0.000 2.346 56 L HA 0.369 4.710 4.340 0.000 0.000 0.276 56 L C -0.263 176.455 176.870 -0.253 0.000 1.006 56 L CA -1.456 53.105 54.840 -0.465 0.000 0.817 56 L CB 1.475 43.173 42.059 -0.601 0.000 1.272 56 L HN 0.411 nan 8.230 nan 0.000 0.421 57 Q N 3.592 123.211 119.800 -0.302 0.000 2.264 57 Q HA 0.059 4.400 4.340 0.000 0.000 0.296 57 Q C -0.945 175.086 176.000 0.052 0.000 1.103 57 Q CA 1.109 56.894 55.803 -0.030 0.000 0.967 57 Q CB 0.223 29.033 28.738 0.119 0.000 1.090 57 Q HN 0.336 nan 8.270 nan 0.000 0.379 58 K N 2.921 123.349 120.400 0.046 0.000 2.372 58 K HA 0.558 4.878 4.320 0.000 0.000 0.251 58 K C -0.794 175.830 176.600 0.040 0.000 1.055 58 K CA -1.012 55.309 56.287 0.056 0.000 0.879 58 K CB 1.254 33.782 32.500 0.046 0.000 1.384 58 K HN 0.424 nan 8.250 nan 0.000 0.465 59 L N 1.326 122.565 121.223 0.026 0.000 2.341 59 L HA 0.445 4.785 4.340 0.000 0.000 0.278 59 L C -0.292 176.584 176.870 0.010 0.000 1.005 59 L CA -0.846 54.003 54.840 0.014 0.000 0.818 59 L CB 1.787 43.849 42.059 0.005 0.000 1.259 59 L HN 0.465 nan 8.230 nan 0.000 0.418 60 K N 3.357 123.766 120.400 0.014 0.000 2.263 60 K HA 0.473 4.793 4.320 0.000 0.000 0.272 60 K C -1.295 175.313 176.600 0.012 0.000 1.033 60 K CA -0.623 55.676 56.287 0.021 0.000 0.884 60 K CB 1.115 33.633 32.500 0.030 0.000 1.107 60 K HN 0.333 nan 8.250 nan 0.000 0.460 61 L N 4.104 125.332 121.223 0.008 0.000 2.296 61 L HA 0.397 4.738 4.340 0.000 0.000 0.286 61 L C -1.174 175.701 176.870 0.009 0.000 1.023 61 L CA 0.082 54.922 54.840 0.001 0.000 0.812 61 L CB 1.476 43.527 42.059 -0.013 0.000 1.223 61 L HN 0.681 nan 8.230 nan 0.000 0.421 62 E N 6.148 126.354 120.200 0.009 0.000 2.199 62 E HA 0.601 4.952 4.350 0.000 0.000 0.265 62 E C -1.136 175.468 176.600 0.007 0.000 0.882 62 E CA -0.518 55.890 56.400 0.013 0.000 0.759 62 E CB 2.289 31.998 29.700 0.015 0.000 1.148 62 E HN 0.638 nan 8.360 nan 0.000 0.412 63 I N -1.156 119.419 120.570 0.008 0.000 2.828 63 I HA 0.656 4.826 4.170 0.000 0.000 0.302 63 I C -0.938 175.183 176.117 0.006 0.000 1.101 63 I CA -1.253 60.050 61.300 0.004 0.000 1.031 63 I CB 1.880 39.880 38.000 -0.000 0.000 1.231 63 I HN 0.129 nan 8.210 nan 0.000 0.427 64 V N 5.106 125.022 119.914 0.004 0.000 2.459 64 V HA 0.672 4.792 4.120 0.000 0.000 0.295 64 V C -0.173 175.922 176.094 0.003 0.000 1.029 64 V CA -0.577 61.725 62.300 0.005 0.000 0.874 64 V CB 1.887 33.713 31.823 0.004 0.000 0.985 64 V HN 0.616 nan 8.190 nan 0.000 0.438 65 V N 2.756 122.672 119.914 0.003 0.000 3.114 65 V HA 0.484 4.604 4.120 0.000 0.000 0.308 65 V C -0.642 175.454 176.094 0.002 0.000 1.168 65 V CA -0.779 61.522 62.300 0.002 0.000 1.015 65 V CB 2.728 34.551 31.823 0.001 0.000 1.050 65 V HN 0.861 nan 8.190 nan 0.000 0.433 66 E N 1.757 121.957 120.200 0.001 0.000 2.373 66 E HA 0.091 4.442 4.350 0.000 0.000 0.267 66 E C 0.340 176.940 176.600 0.001 0.000 1.032 66 E CA -0.012 56.388 56.400 0.001 0.000 0.889 66 E CB 0.953 30.653 29.700 0.000 0.000 0.984 66 E HN 0.610 nan 8.360 nan 0.000 0.425 67 D N 2.623 123.024 120.400 0.002 0.000 2.191 67 D HA -0.243 4.397 4.640 0.000 0.000 0.190 67 D C 1.547 177.848 176.300 0.001 0.000 1.007 67 D CA 2.263 56.264 54.000 0.002 0.000 0.865 67 D CB -0.029 40.772 40.800 0.002 0.000 0.929 67 D HN 0.578 nan 8.370 nan 0.000 0.447 68 A N 0.197 123.017 122.820 0.000 0.000 2.015 68 A HA -0.183 4.137 4.320 0.000 0.000 0.219 68 A C 1.995 179.578 177.584 -0.001 0.000 1.163 68 A CA 1.227 53.264 52.037 -0.001 0.000 0.646 68 A CB -0.433 18.566 19.000 -0.001 0.000 0.806 68 A HN 0.287 nan 8.150 nan 0.000 0.448 69 Q N -0.469 119.330 119.800 -0.002 0.000 2.435 69 Q HA 0.001 4.341 4.340 0.000 0.000 0.207 69 Q C 1.863 177.861 176.000 -0.004 0.000 0.956 69 Q CA 0.727 56.528 55.803 -0.003 0.000 0.917 69 Q CB -0.175 28.561 28.738 -0.003 0.000 0.997 69 Q HN 0.505 nan 8.270 nan 0.000 0.497 70 V N 1.631 121.543 119.914 -0.003 0.000 2.231 70 V HA -0.306 3.814 4.120 0.000 0.000 0.248 70 V C 1.562 177.652 176.094 -0.007 0.000 1.054 70 V CA 2.214 64.512 62.300 -0.003 0.000 1.015 70 V CB -0.432 31.391 31.823 -0.000 0.000 0.638 70 V HN 0.347 nan 8.190 nan 0.000 0.444 71 D N 0.183 120.579 120.400 -0.006 0.000 2.117 71 D HA -0.138 4.502 4.640 0.000 0.000 0.197 71 D C 2.368 178.661 176.300 -0.011 0.000 0.987 71 D CA 2.058 56.053 54.000 -0.009 0.000 0.829 71 D CB -0.472 40.324 40.800 -0.007 0.000 0.961 71 D HN 0.666 nan 8.370 nan 0.000 0.460 72 T N -1.726 112.823 114.554 -0.009 0.000 2.942 72 T HA -0.023 4.327 4.350 0.000 0.000 0.265 72 T C 2.176 176.869 174.700 -0.012 0.000 1.062 72 T CA 0.487 62.582 62.100 -0.010 0.000 1.139 72 T CB -0.544 68.320 68.868 -0.007 0.000 0.883 72 T HN -0.049 nan 8.240 nan 0.000 0.468 73 V N 1.413 121.320 119.914 -0.012 0.000 2.358 73 V HA -0.059 4.061 4.120 0.000 0.000 0.246 73 V C 2.632 178.713 176.094 -0.021 0.000 1.047 73 V CA 1.423 63.715 62.300 -0.015 0.000 1.035 73 V CB -0.622 31.194 31.823 -0.012 0.000 0.658 73 V HN 0.471 nan 8.190 nan 0.000 0.452 74 I N 0.158 120.715 120.570 -0.023 0.000 2.127 74 I HA -0.272 3.899 4.170 0.000 0.000 0.241 74 I C 2.351 178.449 176.117 -0.032 0.000 1.075 74 I CA 1.863 63.144 61.300 -0.032 0.000 1.334 74 I CB -0.571 37.410 38.000 -0.031 0.000 1.040 74 I HN 0.321 nan 8.210 nan 0.000 0.405 75 D N 0.764 121.149 120.400 -0.024 0.000 2.133 75 D HA -0.243 4.397 4.640 0.000 0.000 0.192 75 D C 2.100 178.386 176.300 -0.023 0.000 1.001 75 D CA 1.435 55.422 54.000 -0.022 0.000 0.844 75 D CB -0.279 40.511 40.800 -0.016 0.000 0.944 75 D HN 0.159 nan 8.370 nan 0.000 0.447 76 K N 0.222 120.610 120.400 -0.021 0.000 2.026 76 K HA -0.014 4.306 4.320 0.000 0.000 0.208 76 K C 2.191 178.774 176.600 -0.028 0.000 1.048 76 K CA 0.605 56.879 56.287 -0.021 0.000 0.929 76 K CB -0.261 32.229 32.500 -0.018 0.000 0.713 76 K HN 0.136 nan 8.250 nan 0.000 0.439 77 I N -0.279 120.270 120.570 -0.034 0.000 2.179 77 I HA -0.279 3.891 4.170 0.000 0.000 0.242 77 I C 1.991 178.078 176.117 -0.050 0.000 1.088 77 I CA 0.904 62.177 61.300 -0.045 0.000 1.357 77 I CB -0.291 37.678 38.000 -0.051 0.000 1.051 77 I HN -0.055 nan 8.210 nan 0.000 0.409 78 V N 1.237 121.122 119.914 -0.047 0.000 2.252 78 V HA -0.353 3.767 4.120 0.000 0.000 0.249 78 V C 2.745 178.818 176.094 -0.036 0.000 1.056 78 V CA 2.244 64.517 62.300 -0.046 0.000 1.022 78 V CB -1.078 30.721 31.823 -0.041 0.000 0.641 78 V HN 0.528 nan 8.190 nan 0.000 0.445 79 A N -0.404 122.399 122.820 -0.028 0.000 1.933 79 A HA -0.069 4.251 4.320 0.000 0.000 0.218 79 A C 2.326 179.897 177.584 -0.021 0.000 1.175 79 A CA 2.082 54.107 52.037 -0.019 0.000 0.628 79 A CB -0.626 18.366 19.000 -0.014 0.000 0.814 79 A HN 0.601 nan 8.150 nan 0.000 0.444 80 A N -0.942 121.859 122.820 -0.031 0.000 2.021 80 A HA 0.424 4.744 4.320 0.000 0.000 0.216 80 A C 2.203 179.749 177.584 -0.064 0.000 1.163 80 A CA 1.475 53.489 52.037 -0.038 0.000 0.676 80 A CB -0.460 18.516 19.000 -0.040 0.000 0.818 80 A HN 0.971 nan 8.150 nan 0.000 0.453 81 A N -0.860 121.915 122.820 -0.075 0.000 2.220 81 A HA 0.258 4.579 4.320 0.000 0.000 0.211 81 A C 1.309 178.843 177.584 -0.084 0.000 1.176 81 A CA -0.056 51.914 52.037 -0.112 0.000 0.834 81 A CB -0.188 18.745 19.000 -0.111 0.000 0.868 81 A HN 0.427 nan 8.150 nan 0.000 0.488 82 R N 0.920 121.395 120.500 -0.043 0.000 2.442 82 R HA 0.207 4.547 4.340 0.000 0.000 0.291 82 R C 0.978 177.290 176.300 0.020 0.000 1.069 82 R CA 1.048 57.139 56.100 -0.014 0.000 1.022 82 R CB 0.481 30.775 30.300 -0.009 0.000 0.976 82 R HN 0.307 nan 8.270 nan 0.000 0.443 83 T N 0.228 114.808 114.554 0.043 0.000 2.955 83 T HA 0.218 4.568 4.350 0.000 0.000 0.251 83 T C 1.273 176.007 174.700 0.056 0.000 1.002 83 T CA 0.465 62.612 62.100 0.079 0.000 0.970 83 T CB 0.509 69.458 68.868 0.135 0.000 1.091 83 T HN 0.788 nan 8.240 nan 0.000 0.495 84 G N 1.247 110.071 108.800 0.040 0.000 2.199 84 G HA2 -0.191 3.769 3.960 0.000 0.000 0.254 84 G HA3 -0.191 3.769 3.960 0.000 0.000 0.254 84 G C -0.134 174.789 174.900 0.038 0.000 0.982 84 G CA 0.088 45.208 45.100 0.032 0.000 0.632 84 G HN 0.602 nan 8.290 nan 0.000 0.529 85 E N 0.160 120.391 120.200 0.053 0.000 2.313 85 E HA 0.527 4.877 4.350 0.000 0.000 0.272 85 E C 0.959 177.595 176.600 0.060 0.000 1.038 85 E CA -0.858 55.577 56.400 0.059 0.000 0.863 85 E CB 1.138 30.883 29.700 0.075 0.000 1.060 85 E HN 0.390 nan 8.360 nan 0.000 0.402 86 I N 1.047 121.653 120.570 0.060 0.000 2.752 86 I HA -0.012 4.158 4.170 0.000 0.000 0.289 86 I C 1.389 177.555 176.117 0.082 0.000 1.197 86 I CA 1.610 62.947 61.300 0.062 0.000 1.432 86 I CB 0.139 38.176 38.000 0.063 0.000 1.359 86 I HN 0.814 nan 8.210 nan 0.000 0.571 87 G N 3.817 112.660 108.800 0.071 0.000 2.175 87 G HA2 -0.198 3.762 3.960 0.000 0.000 0.182 87 G HA3 -0.198 3.762 3.960 0.000 0.000 0.182 87 G C 0.549 175.485 174.900 0.060 0.000 1.003 87 G CA -0.055 45.095 45.100 0.083 0.000 0.666 87 G HN 0.603 nan 8.290 nan 0.000 0.506 88 D N 0.606 121.027 120.400 0.036 0.000 2.219 88 D HA 0.380 5.020 4.640 0.000 0.000 0.205 88 D C 1.812 178.097 176.300 -0.024 0.000 0.970 88 D CA 2.634 56.638 54.000 0.007 0.000 0.851 88 D CB 0.048 40.848 40.800 0.000 0.000 0.943 88 D HN 1.630 nan 8.370 nan 0.000 0.488 89 G N -0.706 108.078 108.800 -0.026 0.000 2.466 89 G HA2 -0.111 3.849 3.960 0.000 0.000 0.316 89 G HA3 -0.111 3.849 3.960 0.000 0.000 0.316 89 G C -0.875 173.958 174.900 -0.112 0.000 1.270 89 G CA -0.696 44.372 45.100 -0.054 0.000 0.982 89 G HN 0.093 nan 8.290 nan 0.000 0.506 90 K N -0.876 119.411 120.400 -0.189 0.000 2.512 90 K HA 0.688 5.008 4.320 0.000 0.000 0.263 90 K C -0.960 175.341 176.600 -0.499 0.000 0.966 90 K CA -0.849 55.212 56.287 -0.377 0.000 0.851 90 K CB 2.436 34.613 32.500 -0.539 0.000 1.395 90 K HN 0.504 nan 8.250 nan 0.000 0.440 91 I N 1.857 122.080 120.570 -0.577 0.000 2.509 91 I HA 0.431 4.601 4.170 0.000 0.000 0.293 91 I C -1.003 174.734 176.117 -0.634 0.000 1.020 91 I CA -0.773 60.245 61.300 -0.470 0.000 1.088 91 I CB 1.129 38.996 38.000 -0.220 0.000 1.267 91 I HN 0.367 nan 8.210 nan 0.000 0.430 92 F N 4.744 124.682 119.950 -0.019 0.000 2.495 92 F HA 0.621 5.149 4.527 0.000 0.000 0.327 92 F C -0.237 175.554 175.800 -0.015 0.000 1.103 92 F CA -1.108 56.882 58.000 -0.018 0.000 0.949 92 F CB 1.948 40.936 39.000 -0.020 0.000 1.142 92 F HN -0.023 nan 8.300 nan 0.000 0.457 93 V N 2.366 122.381 119.914 0.168 0.000 2.448 93 V HA 0.657 4.777 4.120 0.000 0.000 0.295 93 V C -0.545 175.595 176.094 0.078 0.000 1.025 93 V CA -0.592 61.762 62.300 0.089 0.000 0.859 93 V CB 1.598 33.450 31.823 0.048 0.000 0.988 93 V HN 0.853 nan 8.190 nan 0.000 0.431 94 S N 5.349 121.082 115.700 0.054 0.000 2.595 94 S HA 0.778 5.248 4.470 0.000 0.000 0.281 94 S C -3.188 171.423 174.600 0.018 0.000 1.117 94 S CA -1.742 56.476 58.200 0.031 0.000 0.873 94 S CB 2.603 65.814 63.200 0.019 0.000 1.108 94 S HN 0.483 nan 8.310 nan 0.000 0.477 95 P HA 0.363 nan 4.420 nan 0.000 0.275 95 P C -1.027 176.275 177.300 0.004 0.000 1.227 95 P CA -0.381 62.722 63.100 0.006 0.000 0.781 95 P CB 0.757 32.459 31.700 0.003 0.000 0.906 96 V N 3.355 123.271 119.914 0.004 0.000 2.487 96 V HA 0.139 4.259 4.120 0.000 0.000 0.298 96 V C 0.811 176.906 176.094 0.000 0.000 1.028 96 V CA -0.193 62.108 62.300 0.002 0.000 0.860 96 V CB 1.660 33.485 31.823 0.003 0.000 0.991 96 V HN 0.468 nan 8.190 nan 0.000 0.427 97 D N 2.227 122.627 120.400 -0.001 0.000 2.183 97 D HA 0.042 4.683 4.640 0.000 0.000 0.205 97 D C 0.674 176.973 176.300 -0.001 0.000 0.962 97 D CA 1.045 55.044 54.000 -0.001 0.000 0.849 97 D CB 0.613 41.411 40.800 -0.002 0.000 0.978 97 D HN 0.596 nan 8.370 nan 0.000 0.488 98 Q N -0.998 118.801 119.800 -0.001 0.000 2.426 98 Q HA 0.348 4.688 4.340 0.000 0.000 0.278 98 Q C -1.684 174.315 176.000 -0.001 0.000 1.007 98 Q CA -0.381 55.421 55.803 -0.001 0.000 0.850 98 Q CB 2.256 30.993 28.738 -0.002 0.000 1.427 98 Q HN -0.136 nan 8.270 nan 0.000 0.391 99 T N 3.133 117.687 114.554 -0.001 0.000 2.886 99 T HA 0.637 4.987 4.350 0.000 0.000 0.292 99 T C -1.108 173.591 174.700 -0.001 0.000 1.012 99 T CA -0.449 61.651 62.100 -0.001 0.000 0.982 99 T CB 0.690 69.558 68.868 -0.000 0.000 1.018 99 T HN 0.368 nan 8.240 nan 0.000 0.451 100 I N 2.464 123.034 120.570 -0.001 0.000 2.512 100 I HA 0.447 4.618 4.170 0.000 0.000 0.287 100 I C 0.147 176.263 176.117 -0.001 0.000 1.069 100 I CA -0.842 60.457 61.300 -0.001 0.000 1.056 100 I CB 1.812 39.811 38.000 -0.002 0.000 1.229 100 I HN 0.434 nan 8.210 nan 0.000 0.429 101 R N 4.097 124.596 120.500 -0.001 0.000 2.347 101 R HA 0.383 4.723 4.340 0.000 0.000 0.304 101 R C 1.051 177.351 176.300 -0.001 0.000 1.072 101 R CA -0.153 55.947 56.100 -0.001 0.000 0.980 101 R CB 1.397 31.696 30.300 -0.001 0.000 0.986 101 R HN 0.641 nan 8.270 nan 0.000 0.448 102 I N 3.925 124.495 120.570 -0.001 0.000 2.353 102 I HA -0.283 3.888 4.170 0.000 0.000 0.248 102 I C 2.353 178.469 176.117 -0.001 0.000 1.119 102 I CA 1.377 62.677 61.300 -0.001 0.000 1.417 102 I CB -0.083 37.916 38.000 -0.002 0.000 1.078 102 I HN 0.619 nan 8.210 nan 0.000 0.421 103 R N 0.492 120.991 120.500 -0.001 0.000 2.153 103 R HA -0.050 4.290 4.340 0.000 0.000 0.218 103 R C 1.958 178.257 176.300 -0.001 0.000 1.072 103 R CA 1.632 57.732 56.100 -0.001 0.000 0.990 103 R CB -0.848 29.452 30.300 -0.001 0.000 0.889 103 R HN 0.347 nan 8.270 nan 0.000 0.452 104 T N -4.226 110.328 114.554 -0.001 0.000 3.034 104 T HA 0.308 4.658 4.350 0.000 0.000 0.248 104 T C 1.615 176.314 174.700 -0.001 0.000 1.040 104 T CA 0.416 62.516 62.100 -0.001 0.000 1.107 104 T CB 0.527 69.395 68.868 -0.001 0.000 0.932 104 T HN 0.447 nan 8.240 nan 0.000 0.474 105 G N 1.409 110.209 108.800 -0.001 0.000 2.176 105 G HA2 -0.258 3.703 3.960 0.000 0.000 0.253 105 G HA3 -0.258 3.703 3.960 0.000 0.000 0.253 105 G C -0.113 174.786 174.900 -0.001 0.000 0.979 105 G CA 0.196 45.295 45.100 -0.001 0.000 0.641 105 G HN 0.808 nan 8.290 nan 0.000 0.530 106 E N 1.413 121.612 120.200 -0.001 0.000 2.406 106 E HA 0.234 4.584 4.350 0.000 0.000 0.258 106 E C 0.560 177.159 176.600 -0.001 0.000 1.043 106 E CA 0.173 56.573 56.400 -0.001 0.000 0.929 106 E CB 0.182 29.882 29.700 -0.001 0.000 0.969 106 E HN 0.446 nan 8.360 nan 0.000 0.462 107 K N 3.333 123.733 120.400 -0.001 0.000 2.168 107 K HA 0.256 4.576 4.320 0.000 0.000 0.258 107 K C 0.137 176.737 176.600 -0.001 0.000 1.010 107 K CA -0.446 55.840 56.287 -0.001 0.000 0.929 107 K CB 0.696 33.196 32.500 -0.001 0.000 0.998 107 K HN 0.429 nan 8.250 nan 0.000 0.479 108 N N 0.000 118.700 118.700 -0.001 0.000 1.763 108 N HA 0.000 4.740 4.740 0.000 0.000 0.220 108 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 108 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 108 N HN 0.000 nan 8.380 nan 0.000 0.667