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_L DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNA 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 3.229 123.633 120.400 0.006 0.000 2.426 2 K HA 0.520 4.840 4.320 0.000 0.000 0.251 2 K C -1.429 175.178 176.600 0.012 0.000 0.941 2 K CA -0.829 55.464 56.287 0.010 0.000 0.808 2 K CB 2.728 35.236 32.500 0.012 0.000 1.265 2 K HN 0.664 nan 8.250 nan 0.000 0.432 3 K N 2.827 123.238 120.400 0.017 0.000 2.201 3 K HA 0.399 4.719 4.320 0.000 0.000 0.278 3 K C -0.662 175.958 176.600 0.033 0.000 1.027 3 K CA -0.419 55.881 56.287 0.022 0.000 0.909 3 K CB 0.593 33.106 32.500 0.022 0.000 1.062 3 K HN 0.532 nan 8.250 nan 0.000 0.465 4 I N 4.092 124.680 120.570 0.029 0.000 2.382 4 I HA 0.180 4.351 4.170 0.000 0.000 0.286 4 I C -0.520 175.621 176.117 0.040 0.000 1.002 4 I CA -0.539 60.780 61.300 0.032 0.000 1.135 4 I CB 1.742 39.748 38.000 0.009 0.000 1.288 4 I HN 0.550 nan 8.210 nan 0.000 0.448 5 E N 5.480 125.728 120.200 0.080 0.000 2.156 5 E HA 0.655 5.005 4.350 0.000 0.000 0.279 5 E C -0.657 175.966 176.600 0.039 0.000 0.965 5 E CA -0.668 55.789 56.400 0.094 0.000 0.789 5 E CB 2.036 31.855 29.700 0.198 0.000 1.098 5 E HN 0.648 nan 8.360 nan 0.000 0.397 6 A N 4.634 127.453 122.820 -0.002 0.000 2.311 6 A HA 0.386 4.706 4.320 0.000 0.000 0.306 6 A C -0.576 176.985 177.584 -0.039 0.000 1.189 6 A CA -0.738 51.261 52.037 -0.063 0.000 0.791 6 A CB 0.437 19.397 19.000 -0.065 0.000 1.172 6 A HN 0.478 nan 8.150 nan 0.000 0.481 7 I N 4.505 125.042 120.570 -0.054 0.000 2.396 7 I HA 0.310 4.480 4.170 0.000 0.000 0.289 7 I C 0.279 176.371 176.117 -0.041 0.000 1.056 7 I CA 0.148 61.440 61.300 -0.015 0.000 1.365 7 I CB -0.291 37.721 38.000 0.020 0.000 1.407 7 I HN 0.657 nan 8.210 nan 0.000 0.509 8 I N 4.030 124.581 120.570 -0.032 0.000 3.042 8 I HA 0.612 4.782 4.170 0.000 0.000 0.310 8 I C -0.146 175.946 176.117 -0.042 0.000 1.117 8 I CA -1.354 59.912 61.300 -0.057 0.000 1.003 8 I CB 1.804 39.751 38.000 -0.089 0.000 1.228 8 I HN 0.336 nan 8.210 nan 0.000 0.443 9 R N 2.508 122.959 120.500 -0.081 0.000 2.489 9 R HA 0.203 4.543 4.340 0.000 0.000 0.287 9 R C -1.894 174.351 176.300 -0.092 0.000 1.053 9 R CA -1.143 54.927 56.100 -0.049 0.000 1.036 9 R CB 0.068 30.324 30.300 -0.074 0.000 0.966 9 R HN 0.463 nan 8.270 nan 0.000 0.432 10 P HA -0.228 nan 4.420 nan 0.000 0.216 10 P C 0.945 178.263 177.300 0.030 0.000 1.153 10 P CA 1.348 64.474 63.100 0.043 0.000 0.858 10 P CB -0.049 31.714 31.700 0.106 0.000 0.789 11 F N -0.714 119.250 119.950 0.024 0.000 2.494 11 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 11 F C 1.393 177.201 175.800 0.012 0.000 1.106 11 F CA 1.028 59.036 58.000 0.014 0.000 1.452 11 F CB -0.885 38.120 39.000 0.008 0.000 1.085 11 F HN -0.262 nan 8.300 nan 0.000 0.569 12 K N 1.193 121.190 120.400 -0.672 0.000 2.459 12 K HA 0.086 4.406 4.320 0.000 0.000 0.193 12 K C 2.148 178.616 176.600 -0.219 0.000 1.030 12 K CA 0.162 56.111 56.287 -0.563 0.000 1.026 12 K CB -0.487 31.644 32.500 -0.615 0.000 0.809 12 K HN 0.453 nan 8.250 nan 0.000 0.504 13 L N 1.281 122.426 121.223 -0.131 0.000 1.978 13 L HA -0.310 4.030 4.340 0.000 0.000 0.218 13 L C 2.043 178.888 176.870 -0.042 0.000 1.075 13 L CA 2.027 56.829 54.840 -0.063 0.000 0.767 13 L CB -0.345 41.699 42.059 -0.025 0.000 0.890 13 L HN 0.195 nan 8.230 nan 0.000 0.434 14 D N -0.448 119.940 120.400 -0.019 0.000 2.104 14 D HA -0.264 4.376 4.640 0.000 0.000 0.194 14 D C 2.084 178.378 176.300 -0.011 0.000 0.994 14 D CA 1.579 55.577 54.000 -0.003 0.000 0.830 14 D CB 0.020 40.832 40.800 0.020 0.000 0.959 14 D HN 0.379 nan 8.370 nan 0.000 0.452 15 E N -0.382 119.807 120.200 -0.019 0.000 2.077 15 E HA -0.137 4.214 4.350 0.000 0.000 0.193 15 E C 2.154 178.735 176.600 -0.033 0.000 0.989 15 E CA 0.875 57.263 56.400 -0.020 0.000 0.800 15 E CB 0.174 29.862 29.700 -0.021 0.000 0.746 15 E HN 0.108 nan 8.360 nan 0.000 0.452 16 V N 1.450 121.332 119.914 -0.053 0.000 2.358 16 V HA -0.236 3.884 4.120 0.000 0.000 0.246 16 V C 2.510 178.585 176.094 -0.032 0.000 1.047 16 V CA 1.988 64.259 62.300 -0.049 0.000 1.035 16 V CB -0.552 31.232 31.823 -0.065 0.000 0.658 16 V HN 0.269 nan 8.190 nan 0.000 0.452 17 K N 0.165 120.549 120.400 -0.027 0.000 2.044 17 K HA -0.212 4.108 4.320 0.000 0.000 0.210 17 K C 2.124 178.717 176.600 -0.012 0.000 1.049 17 K CA 2.051 58.328 56.287 -0.017 0.000 0.927 17 K CB -0.303 32.190 32.500 -0.012 0.000 0.713 17 K HN 0.412 nan 8.250 nan 0.000 0.443 18 I N 0.869 121.433 120.570 -0.010 0.000 2.226 18 I HA -0.272 3.898 4.170 0.000 0.000 0.245 18 I C 2.490 178.603 176.117 -0.007 0.000 1.100 18 I CA 1.186 62.483 61.300 -0.006 0.000 1.374 18 I CB -0.323 37.676 38.000 -0.001 0.000 1.057 18 I HN 0.288 nan 8.210 nan 0.000 0.413 19 A N 0.544 123.357 122.820 -0.011 0.000 1.902 19 A HA -0.183 4.137 4.320 0.000 0.000 0.217 19 A C 2.143 179.720 177.584 -0.012 0.000 1.181 19 A CA 1.479 53.509 52.037 -0.012 0.000 0.623 19 A CB -0.656 18.334 19.000 -0.017 0.000 0.818 19 A HN 0.280 nan 8.150 nan 0.000 0.443 20 L N -0.396 120.819 121.223 -0.014 0.000 2.027 20 L HA -0.099 4.241 4.340 0.000 0.000 0.206 20 L C 2.647 179.512 176.870 -0.008 0.000 1.074 20 L CA 1.384 56.217 54.840 -0.012 0.000 0.745 20 L CB -0.980 41.071 42.059 -0.014 0.000 0.898 20 L HN 0.209 nan 8.230 nan 0.000 0.433 21 V N 0.131 120.041 119.914 -0.007 0.000 2.332 21 V HA -0.304 3.816 4.120 0.000 0.000 0.248 21 V C 2.286 178.377 176.094 -0.004 0.000 1.055 21 V CA 1.737 64.034 62.300 -0.005 0.000 1.038 21 V CB -0.723 31.098 31.823 -0.003 0.000 0.651 21 V HN 0.482 nan 8.190 nan 0.000 0.450 22 N N 0.560 119.258 118.700 -0.004 0.000 2.223 22 N HA -0.077 4.663 4.740 0.000 0.000 0.185 22 N C 1.596 177.104 175.510 -0.004 0.000 1.016 22 N CA 1.483 54.531 53.050 -0.003 0.000 0.863 22 N CB -0.392 38.093 38.487 -0.003 0.000 0.983 22 N HN 0.523 nan 8.380 nan 0.000 0.429 23 A N -0.243 122.574 122.820 -0.005 0.000 2.259 23 A HA 0.402 4.722 4.320 0.000 0.000 0.208 23 A C 1.443 179.024 177.584 -0.004 0.000 1.201 23 A CA 0.731 52.765 52.037 -0.005 0.000 0.824 23 A CB -0.472 18.523 19.000 -0.007 0.000 0.838 23 A HN 0.313 nan 8.150 nan 0.000 0.485 24 G N -0.926 107.872 108.800 -0.004 0.000 2.143 24 G HA2 -0.190 3.770 3.960 0.000 0.000 0.249 24 G HA3 -0.190 3.770 3.960 0.000 0.000 0.249 24 G C -0.042 174.856 174.900 -0.003 0.000 0.981 24 G CA 0.101 45.199 45.100 -0.003 0.000 0.665 24 G HN 0.308 nan 8.290 nan 0.000 0.528 25 I N 0.848 121.416 120.570 -0.004 0.000 2.496 25 I HA 0.278 4.448 4.170 0.000 0.000 0.285 25 I C 1.632 177.747 176.117 -0.003 0.000 1.080 25 I CA -0.315 60.983 61.300 -0.004 0.000 1.404 25 I CB 1.068 39.065 38.000 -0.006 0.000 1.403 25 I HN -0.070 nan 8.210 nan 0.000 0.539 26 V N 5.769 125.682 119.914 -0.002 0.000 2.627 26 V HA 0.250 4.370 4.120 0.000 0.000 0.239 26 V C 1.081 177.174 176.094 -0.002 0.000 1.077 26 V CA 0.906 63.205 62.300 -0.002 0.000 1.103 26 V CB 0.496 32.318 31.823 -0.001 0.000 0.802 26 V HN 0.861 nan 8.190 nan 0.000 0.482 27 G N -0.385 108.414 108.800 -0.001 0.000 2.410 27 G HA2 0.666 4.627 3.960 0.000 0.000 0.330 27 G HA3 0.666 4.627 3.960 0.000 0.000 0.330 27 G C -1.007 173.892 174.900 -0.001 0.000 1.142 27 G CA -0.306 44.793 45.100 -0.001 0.000 0.902 27 G HN 0.115 nan 8.290 nan 0.000 0.491 28 M N 1.185 120.784 119.600 -0.001 0.000 2.389 28 M HA 0.361 4.841 4.480 0.000 0.000 0.291 28 M C -0.926 175.374 176.300 -0.000 0.000 1.128 28 M CA -0.526 54.774 55.300 -0.001 0.000 0.942 28 M CB 2.393 34.991 32.600 -0.003 0.000 1.783 28 M HN 0.764 nan 8.290 nan 0.000 0.501 29 T N 1.368 115.922 114.554 0.001 0.000 2.876 29 T HA 0.857 5.208 4.350 0.000 0.000 0.289 29 T C -0.745 173.956 174.700 0.002 0.000 1.014 29 T CA -0.745 61.356 62.100 0.001 0.000 0.986 29 T CB 1.537 70.406 68.868 0.002 0.000 1.021 29 T HN 0.565 nan 8.240 nan 0.000 0.458 30 V N 0.727 120.642 119.914 0.002 0.000 2.628 30 V HA 0.929 5.049 4.120 0.000 0.000 0.306 30 V C -0.026 176.070 176.094 0.004 0.000 1.045 30 V CA -0.953 61.349 62.300 0.003 0.000 0.905 30 V CB 1.230 33.054 31.823 0.002 0.000 0.997 30 V HN 1.258 nan 8.190 nan 0.000 0.436 31 S N 1.576 117.279 115.700 0.005 0.000 2.599 31 S HA 0.668 5.138 4.470 0.000 0.000 0.287 31 S C -0.822 173.782 174.600 0.008 0.000 1.105 31 S CA -1.018 57.184 58.200 0.004 0.000 0.899 31 S CB 1.845 65.046 63.200 0.000 0.000 1.100 31 S HN 0.792 nan 8.310 nan 0.000 0.482 32 E N 0.254 120.458 120.200 0.007 0.000 2.331 32 E HA 0.639 4.989 4.350 0.000 0.000 0.272 32 E C -1.078 175.523 176.600 0.001 0.000 1.036 32 E CA -0.595 55.812 56.400 0.011 0.000 0.864 32 E CB 1.493 31.202 29.700 0.014 0.000 1.035 32 E HN 0.355 nan 8.360 nan 0.000 0.408 33 V N 2.767 122.685 119.914 0.007 0.000 3.120 33 V HA 0.379 4.499 4.120 0.000 0.000 0.303 33 V C -1.058 175.038 176.094 0.004 0.000 1.238 33 V CA -0.705 61.591 62.300 -0.005 0.000 1.008 33 V CB 2.489 34.318 31.823 0.009 0.000 1.064 33 V HN 0.607 nan 8.190 nan 0.000 0.434 34 R N 1.200 121.686 120.500 -0.023 0.000 2.711 34 R HA 0.829 5.169 4.340 0.000 0.000 0.284 34 R C -0.323 176.076 176.300 0.165 0.000 0.968 34 R CA -0.399 55.720 56.100 0.033 0.000 0.924 34 R CB 2.186 32.472 30.300 -0.023 0.000 1.162 34 R HN 0.935 nan 8.270 nan 0.000 0.465 35 G N 1.450 110.422 108.800 0.288 0.000 2.692 35 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 35 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 35 G C -1.650 173.439 174.900 0.315 0.000 1.423 35 G CA -0.671 44.638 45.100 0.348 0.000 0.843 35 G HN 0.461 nan 8.290 nan 0.000 0.486 36 F N -0.771 119.203 119.950 0.041 0.000 2.578 36 F HA 0.829 5.356 4.527 0.000 0.000 0.311 36 F C -0.120 175.665 175.800 -0.025 0.000 1.094 36 F CA -1.431 56.521 58.000 -0.080 0.000 0.923 36 F CB 2.182 41.025 39.000 -0.262 0.000 1.230 36 F HN 0.752 nan 8.300 nan 0.000 0.450 37 G N 3.243 112.087 108.800 0.074 0.000 2.728 37 G HA2 0.479 4.439 3.960 0.000 0.000 0.296 37 G HA3 0.479 4.439 3.960 0.000 0.000 0.296 37 G C -1.171 173.802 174.900 0.123 0.000 1.401 37 G CA -1.058 44.055 45.100 0.021 0.000 1.007 37 G HN 0.772 nan 8.290 nan 0.000 0.527 38 R N 1.011 121.609 120.500 0.163 0.000 2.401 38 R HA 0.533 4.873 4.340 0.000 0.000 0.299 38 R C 0.530 176.876 176.300 0.077 0.000 1.064 38 R CA 0.202 56.388 56.100 0.142 0.000 1.000 38 R CB 0.777 31.175 30.300 0.163 0.000 0.973 38 R HN 0.657 nan 8.270 nan 0.000 0.438 39 Q N 2.384 122.222 119.800 0.063 0.000 2.309 39 Q HA 0.241 4.581 4.340 0.000 0.000 0.264 39 Q C -0.614 175.409 176.000 0.038 0.000 1.008 39 Q CA -1.079 54.750 55.803 0.044 0.000 0.853 39 Q CB 1.242 30.002 28.738 0.037 0.000 1.314 39 Q HN 0.476 nan 8.270 nan 0.000 0.448 40 K N 0.853 121.272 120.400 0.030 0.000 2.430 40 K HA 0.345 4.666 4.320 0.000 0.000 0.280 40 K C 1.099 177.711 176.600 0.020 0.000 1.063 40 K CA 1.691 57.993 56.287 0.024 0.000 1.071 40 K CB -0.492 32.020 32.500 0.020 0.000 0.899 40 K HN 1.720 nan 8.250 nan 0.000 0.473 41 G N 3.360 112.171 108.800 0.018 0.000 2.198 41 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 41 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 41 G C -0.576 174.333 174.900 0.016 0.000 1.025 41 G CA 0.223 45.331 45.100 0.013 0.000 0.769 41 G HN 0.552 nan 8.290 nan 0.000 0.507 42 Q N -0.223 119.591 119.800 0.022 0.000 2.397 42 Q HA 0.663 5.004 4.340 0.000 0.000 0.275 42 Q C 0.139 176.159 176.000 0.033 0.000 1.090 42 Q CA 0.038 55.857 55.803 0.027 0.000 0.809 42 Q CB 2.206 30.964 28.738 0.033 0.000 1.362 42 Q HN 0.651 nan 8.270 nan 0.000 0.431 43 T N -2.352 112.223 114.554 0.035 0.000 2.932 43 T HA 0.551 4.901 4.350 0.000 0.000 0.289 43 T C -0.311 174.433 174.700 0.073 0.000 1.039 43 T CA -0.851 61.278 62.100 0.047 0.000 1.024 43 T CB 2.155 71.038 68.868 0.025 0.000 1.090 43 T HN 0.499 nan 8.240 nan 0.000 0.496 44 E N 0.859 121.125 120.200 0.111 0.000 2.197 44 E HA 0.284 4.634 4.350 0.000 0.000 0.281 44 E C -0.278 176.440 176.600 0.197 0.000 0.995 44 E CA -0.805 55.684 56.400 0.149 0.000 0.808 44 E CB 0.731 30.532 29.700 0.167 0.000 1.093 44 E HN 0.450 nan 8.360 nan 0.000 0.394 45 R N 3.401 124.007 120.500 0.177 0.000 2.357 45 R HA 0.273 4.613 4.340 0.000 0.000 0.296 45 R C -0.994 175.501 176.300 0.326 0.000 1.052 45 R CA -0.468 55.749 56.100 0.195 0.000 0.988 45 R CB 0.934 31.299 30.300 0.107 0.000 1.025 45 R HN 0.530 nan 8.270 nan 0.000 0.469 46 Y N 1.375 121.814 120.300 0.231 0.000 2.399 46 Y HA 0.150 4.700 4.550 -0.000 0.000 0.327 46 Y C -0.314 175.734 175.900 0.247 0.000 1.111 46 Y CA -0.769 57.478 58.100 0.245 0.000 1.047 46 Y CB 1.216 39.835 38.460 0.265 0.000 1.259 46 Y HN 0.673 nan 8.280 nan 0.000 0.434 47 R N 4.537 124.849 120.500 -0.313 0.000 3.405 47 R HA -0.255 4.086 4.340 0.000 0.000 0.258 47 R C 0.999 177.287 176.300 -0.019 0.000 1.030 47 R CA 1.426 57.398 56.100 -0.213 0.000 0.691 47 R CB -1.758 28.377 30.300 -0.275 0.000 1.093 47 R HN 1.620 nan 8.270 nan 0.000 0.448 48 G N -1.582 107.219 108.800 0.001 0.000 2.253 48 G HA2 -0.350 3.610 3.960 0.000 0.000 0.251 48 G HA3 -0.350 3.610 3.960 0.000 0.000 0.251 48 G C 0.133 175.033 174.900 0.001 0.000 0.998 48 G CA 0.435 45.537 45.100 0.002 0.000 0.621 48 G HN 0.463 nan 8.290 nan 0.000 0.524 49 S N 0.532 116.246 115.700 0.025 0.000 2.608 49 S HA 0.597 5.067 4.470 0.000 0.000 0.291 49 S C -0.183 174.259 174.600 -0.265 0.000 1.146 49 S CA -0.643 57.467 58.200 -0.151 0.000 1.043 49 S CB 1.957 65.008 63.200 -0.247 0.000 1.037 49 S HN 0.425 nan 8.310 nan 0.000 0.520 50 E N 0.764 120.733 120.200 -0.385 0.000 2.249 50 E HA 0.399 4.749 4.350 0.000 0.000 0.280 50 E C -1.457 174.831 176.600 -0.521 0.000 1.016 50 E CA -0.201 56.026 56.400 -0.288 0.000 0.830 50 E CB 0.873 30.477 29.700 -0.160 0.000 1.081 50 E HN 0.524 nan 8.360 nan 0.000 0.395 51 Y N -0.029 120.284 120.300 0.021 0.000 2.524 51 Y HA 0.169 4.720 4.550 0.000 0.000 0.347 51 Y C 1.116 176.991 175.900 -0.041 0.000 1.005 51 Y CA -0.596 57.491 58.100 -0.022 0.000 1.025 51 Y CB 2.142 40.580 38.460 -0.036 0.000 1.275 51 Y HN 0.603 nan 8.280 nan 0.000 0.460 52 T N -2.672 111.929 114.554 0.078 0.000 3.156 52 T HA 0.037 4.387 4.350 0.000 0.000 0.236 52 T C 0.792 175.419 174.700 -0.121 0.000 0.978 52 T CA 0.673 62.768 62.100 -0.009 0.000 1.240 52 T CB -0.289 68.555 68.868 -0.039 0.000 0.951 52 T HN 0.409 nan 8.240 nan 0.000 0.420 53 V N 2.205 121.953 119.914 -0.278 0.000 3.253 53 V HA 0.296 4.416 4.120 0.000 0.000 0.320 53 V C -0.301 175.206 176.094 -0.978 0.000 1.442 53 V CA -0.441 61.419 62.300 -0.732 0.000 1.097 53 V CB -0.012 31.456 31.823 -0.593 0.000 1.008 53 V HN 0.570 nan 8.190 nan 0.000 0.463 54 E N -0.177 119.704 120.200 -0.530 0.000 2.283 54 E HA 0.254 4.604 4.350 0.000 0.000 0.267 54 E C -1.022 175.314 176.600 -0.440 0.000 1.045 54 E CA -0.795 55.321 56.400 -0.474 0.000 0.884 54 E CB 1.199 30.753 29.700 -0.245 0.000 1.106 54 E HN 0.248 nan 8.360 nan 0.000 0.408 55 F N 0.951 120.787 119.950 -0.190 0.000 2.445 55 F HA 0.218 4.745 4.527 0.001 0.000 0.359 55 F C 0.269 175.889 175.800 -0.301 0.000 1.101 55 F CA -0.401 57.536 58.000 -0.105 0.000 1.177 55 F CB 0.543 39.523 39.000 -0.033 0.000 1.110 55 F HN 0.081 nan 8.300 nan 0.000 0.522 56 L N 3.094 124.240 121.223 -0.128 0.000 2.334 56 L HA 0.374 4.714 4.340 0.000 0.000 0.276 56 L C -0.223 176.526 176.870 -0.202 0.000 1.014 56 L CA -1.469 53.067 54.840 -0.508 0.000 0.815 56 L CB 1.414 43.054 42.059 -0.698 0.000 1.268 56 L HN 0.397 nan 8.230 nan 0.000 0.428 57 Q N 3.465 123.171 119.800 -0.156 0.000 2.264 57 Q HA 0.089 4.429 4.340 0.000 0.000 0.296 57 Q C -0.983 175.103 176.000 0.143 0.000 1.103 57 Q CA 1.038 56.899 55.803 0.097 0.000 0.967 57 Q CB 0.243 29.133 28.738 0.255 0.000 1.090 57 Q HN 0.329 nan 8.270 nan 0.000 0.379 58 K N 2.911 123.366 120.400 0.091 0.000 2.372 58 K HA 0.547 4.867 4.320 0.000 0.000 0.251 58 K C -0.804 175.828 176.600 0.053 0.000 1.055 58 K CA -1.006 55.330 56.287 0.081 0.000 0.879 58 K CB 1.301 33.841 32.500 0.066 0.000 1.384 58 K HN 0.421 nan 8.250 nan 0.000 0.465 59 L N 1.321 122.564 121.223 0.033 0.000 2.329 59 L HA 0.442 4.782 4.340 0.000 0.000 0.279 59 L C -0.232 176.646 176.870 0.013 0.000 1.014 59 L CA -0.834 54.017 54.840 0.019 0.000 0.814 59 L CB 1.709 43.772 42.059 0.007 0.000 1.257 59 L HN 0.465 nan 8.230 nan 0.000 0.424 60 K N 3.407 123.817 120.400 0.017 0.000 2.263 60 K HA 0.464 4.784 4.320 0.000 0.000 0.272 60 K C -1.301 175.306 176.600 0.013 0.000 1.033 60 K CA -0.632 55.669 56.287 0.022 0.000 0.884 60 K CB 1.114 33.633 32.500 0.032 0.000 1.107 60 K HN 0.335 nan 8.250 nan 0.000 0.460 61 L N 4.042 125.270 121.223 0.007 0.000 2.296 61 L HA 0.397 4.737 4.340 0.000 0.000 0.286 61 L C -1.161 175.714 176.870 0.008 0.000 1.023 61 L CA 0.101 54.941 54.840 0.000 0.000 0.812 61 L CB 1.469 43.520 42.059 -0.014 0.000 1.223 61 L HN 0.677 nan 8.230 nan 0.000 0.421 62 E N 6.132 126.337 120.200 0.008 0.000 2.199 62 E HA 0.591 4.941 4.350 0.000 0.000 0.265 62 E C -1.134 175.470 176.600 0.007 0.000 0.882 62 E CA -0.502 55.905 56.400 0.013 0.000 0.759 62 E CB 2.211 31.920 29.700 0.015 0.000 1.148 62 E HN 0.642 nan 8.360 nan 0.000 0.412 63 I N -1.041 119.533 120.570 0.007 0.000 2.828 63 I HA 0.668 4.838 4.170 0.000 0.000 0.302 63 I C -0.928 175.192 176.117 0.006 0.000 1.101 63 I CA -1.231 60.072 61.300 0.004 0.000 1.031 63 I CB 1.866 39.865 38.000 -0.001 0.000 1.231 63 I HN 0.131 nan 8.210 nan 0.000 0.427 64 V N 5.007 124.924 119.914 0.004 0.000 2.513 64 V HA 0.702 4.822 4.120 0.000 0.000 0.299 64 V C -0.191 175.905 176.094 0.003 0.000 1.035 64 V CA -0.582 61.720 62.300 0.005 0.000 0.889 64 V CB 1.989 33.814 31.823 0.004 0.000 0.988 64 V HN 0.626 nan 8.190 nan 0.000 0.440 65 V N 2.468 122.384 119.914 0.003 0.000 3.147 65 V HA 0.470 4.591 4.120 0.000 0.000 0.306 65 V C -0.762 175.333 176.094 0.002 0.000 1.209 65 V CA -0.774 61.527 62.300 0.002 0.000 1.023 65 V CB 2.737 34.560 31.823 0.001 0.000 1.059 65 V HN 0.871 nan 8.190 nan 0.000 0.435 66 E N 1.600 121.801 120.200 0.001 0.000 2.373 66 E HA 0.108 4.458 4.350 0.000 0.000 0.267 66 E C 0.292 176.892 176.600 0.001 0.000 1.032 66 E CA -0.044 56.356 56.400 0.001 0.000 0.889 66 E CB 0.975 30.675 29.700 0.000 0.000 0.984 66 E HN 0.617 nan 8.360 nan 0.000 0.425 67 D N 2.459 122.860 120.400 0.002 0.000 2.157 67 D HA -0.231 4.409 4.640 0.000 0.000 0.191 67 D C 1.556 177.857 176.300 0.001 0.000 1.004 67 D CA 2.203 56.204 54.000 0.002 0.000 0.854 67 D CB -0.028 40.773 40.800 0.002 0.000 0.936 67 D HN 0.571 nan 8.370 nan 0.000 0.446 68 A N 0.202 123.022 122.820 0.000 0.000 2.015 68 A HA -0.183 4.137 4.320 0.000 0.000 0.219 68 A C 1.990 179.574 177.584 -0.001 0.000 1.163 68 A CA 1.216 53.253 52.037 -0.000 0.000 0.646 68 A CB -0.429 18.571 19.000 -0.001 0.000 0.806 68 A HN 0.280 nan 8.150 nan 0.000 0.448 69 Q N -0.495 119.304 119.800 -0.001 0.000 2.435 69 Q HA 0.004 4.344 4.340 0.000 0.000 0.207 69 Q C 1.864 177.861 176.000 -0.004 0.000 0.956 69 Q CA 0.707 56.509 55.803 -0.003 0.000 0.917 69 Q CB -0.156 28.580 28.738 -0.002 0.000 0.997 69 Q HN 0.503 nan 8.270 nan 0.000 0.497 70 V N 1.637 121.550 119.914 -0.002 0.000 2.252 70 V HA -0.307 3.813 4.120 0.000 0.000 0.249 70 V C 1.568 177.658 176.094 -0.006 0.000 1.056 70 V CA 2.203 64.501 62.300 -0.003 0.000 1.022 70 V CB -0.425 31.398 31.823 0.000 0.000 0.641 70 V HN 0.349 nan 8.190 nan 0.000 0.445 71 D N 0.167 120.563 120.400 -0.006 0.000 2.117 71 D HA -0.138 4.502 4.640 0.000 0.000 0.197 71 D C 2.378 178.672 176.300 -0.010 0.000 0.987 71 D CA 2.081 56.076 54.000 -0.008 0.000 0.829 71 D CB -0.481 40.316 40.800 -0.006 0.000 0.961 71 D HN 0.663 nan 8.370 nan 0.000 0.460 72 T N -1.605 112.944 114.554 -0.009 0.000 2.942 72 T HA -0.031 4.319 4.350 0.000 0.000 0.265 72 T C 2.202 176.895 174.700 -0.012 0.000 1.062 72 T CA 0.561 62.655 62.100 -0.010 0.000 1.139 72 T CB -0.604 68.260 68.868 -0.007 0.000 0.883 72 T HN -0.052 nan 8.240 nan 0.000 0.468 73 V N 1.634 121.541 119.914 -0.012 0.000 2.295 73 V HA -0.101 4.019 4.120 0.000 0.000 0.246 73 V C 2.659 178.741 176.094 -0.021 0.000 1.049 73 V CA 1.624 63.915 62.300 -0.015 0.000 1.024 73 V CB -0.685 31.131 31.823 -0.012 0.000 0.648 73 V HN 0.470 nan 8.190 nan 0.000 0.447 74 I N 0.207 120.763 120.570 -0.022 0.000 2.118 74 I HA -0.306 3.864 4.170 0.000 0.000 0.241 74 I C 2.346 178.444 176.117 -0.031 0.000 1.070 74 I CA 1.977 63.259 61.300 -0.031 0.000 1.327 74 I CB -0.597 37.385 38.000 -0.030 0.000 1.034 74 I HN 0.331 nan 8.210 nan 0.000 0.405 75 D N 0.653 121.039 120.400 -0.024 0.000 2.133 75 D HA -0.225 4.415 4.640 0.000 0.000 0.195 75 D C 2.121 178.407 176.300 -0.022 0.000 0.997 75 D CA 1.376 55.364 54.000 -0.021 0.000 0.840 75 D CB -0.249 40.542 40.800 -0.015 0.000 0.947 75 D HN 0.166 nan 8.370 nan 0.000 0.452 76 K N 0.273 120.660 120.400 -0.021 0.000 2.026 76 K HA -0.023 4.297 4.320 0.000 0.000 0.208 76 K C 2.182 178.765 176.600 -0.028 0.000 1.048 76 K CA 0.625 56.899 56.287 -0.021 0.000 0.929 76 K CB -0.286 32.203 32.500 -0.018 0.000 0.713 76 K HN 0.126 nan 8.250 nan 0.000 0.439 77 I N -0.187 120.362 120.570 -0.034 0.000 2.163 77 I HA -0.302 3.868 4.170 0.000 0.000 0.243 77 I C 2.019 178.106 176.117 -0.050 0.000 1.085 77 I CA 1.034 62.306 61.300 -0.045 0.000 1.347 77 I CB -0.367 37.603 38.000 -0.051 0.000 1.044 77 I HN -0.050 nan 8.210 nan 0.000 0.408 78 V N 1.213 121.099 119.914 -0.047 0.000 2.282 78 V HA -0.349 3.771 4.120 0.000 0.000 0.249 78 V C 2.731 178.804 176.094 -0.036 0.000 1.057 78 V CA 2.230 64.503 62.300 -0.045 0.000 1.032 78 V CB -1.073 30.726 31.823 -0.040 0.000 0.645 78 V HN 0.536 nan 8.190 nan 0.000 0.447 79 A N -0.469 122.334 122.820 -0.028 0.000 1.969 79 A HA -0.028 4.292 4.320 0.000 0.000 0.218 79 A C 2.321 179.892 177.584 -0.022 0.000 1.169 79 A CA 1.978 54.003 52.037 -0.020 0.000 0.635 79 A CB -0.572 18.419 19.000 -0.014 0.000 0.810 79 A HN 0.589 nan 8.150 nan 0.000 0.445 80 A N -0.855 121.946 122.820 -0.033 0.000 1.975 80 A HA 0.431 4.751 4.320 0.000 0.000 0.215 80 A C 2.233 179.777 177.584 -0.065 0.000 1.170 80 A CA 1.430 53.443 52.037 -0.039 0.000 0.656 80 A CB -0.485 18.489 19.000 -0.042 0.000 0.821 80 A HN 0.939 nan 8.150 nan 0.000 0.449 81 A N -0.710 122.064 122.820 -0.076 0.000 2.147 81 A HA 0.233 4.554 4.320 0.000 0.000 0.211 81 A C 1.362 178.897 177.584 -0.083 0.000 1.160 81 A CA 0.051 52.021 52.037 -0.112 0.000 0.781 81 A CB -0.218 18.717 19.000 -0.109 0.000 0.842 81 A HN 0.451 nan 8.150 nan 0.000 0.475 82 R N 0.866 121.341 120.500 -0.042 0.000 2.491 82 R HA 0.202 4.542 4.340 0.000 0.000 0.283 82 R C 0.951 177.262 176.300 0.020 0.000 1.072 82 R CA 1.054 57.146 56.100 -0.013 0.000 1.048 82 R CB 0.483 30.777 30.300 -0.009 0.000 0.983 82 R HN 0.297 nan 8.270 nan 0.000 0.450 83 T N 0.207 114.788 114.554 0.044 0.000 2.955 83 T HA 0.226 4.576 4.350 0.000 0.000 0.251 83 T C 1.289 176.022 174.700 0.056 0.000 1.002 83 T CA 0.449 62.597 62.100 0.080 0.000 0.970 83 T CB 0.501 69.451 68.868 0.137 0.000 1.091 83 T HN 0.802 nan 8.240 nan 0.000 0.495 84 G N 1.275 110.099 108.800 0.040 0.000 2.217 84 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 84 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 84 G C -0.099 174.824 174.900 0.038 0.000 0.990 84 G CA 0.078 45.198 45.100 0.032 0.000 0.627 84 G HN 0.601 nan 8.290 nan 0.000 0.522 85 E N 0.249 120.481 120.200 0.053 0.000 2.319 85 E HA 0.511 4.861 4.350 0.000 0.000 0.268 85 E C 0.970 177.607 176.600 0.060 0.000 1.050 85 E CA -0.799 55.636 56.400 0.059 0.000 0.878 85 E CB 1.046 30.791 29.700 0.075 0.000 1.066 85 E HN 0.404 nan 8.360 nan 0.000 0.406 86 I N 1.011 121.617 120.570 0.060 0.000 2.752 86 I HA -0.011 4.159 4.170 0.000 0.000 0.289 86 I C 1.412 177.580 176.117 0.084 0.000 1.197 86 I CA 1.621 62.959 61.300 0.064 0.000 1.432 86 I CB 0.124 38.163 38.000 0.064 0.000 1.359 86 I HN 0.810 nan 8.210 nan 0.000 0.571 87 G N 3.789 112.634 108.800 0.075 0.000 2.192 87 G HA2 -0.205 3.755 3.960 0.000 0.000 0.193 87 G HA3 -0.205 3.755 3.960 0.000 0.000 0.193 87 G C 0.602 175.542 174.900 0.067 0.000 0.999 87 G CA -0.030 45.123 45.100 0.089 0.000 0.659 87 G HN 0.597 nan 8.290 nan 0.000 0.503 88 D N 0.750 121.174 120.400 0.041 0.000 2.218 88 D HA 0.356 4.996 4.640 0.000 0.000 0.204 88 D C 1.827 178.114 176.300 -0.021 0.000 0.976 88 D CA 2.654 56.660 54.000 0.011 0.000 0.853 88 D CB -0.043 40.758 40.800 0.002 0.000 0.939 88 D HN 1.670 nan 8.370 nan 0.000 0.481 89 G N -0.711 108.075 108.800 -0.023 0.000 2.526 89 G HA2 -0.129 3.831 3.960 0.000 0.000 0.250 89 G HA3 -0.129 3.831 3.960 0.000 0.000 0.250 89 G C -0.796 174.036 174.900 -0.114 0.000 1.289 89 G CA -0.654 44.413 45.100 -0.054 0.000 0.947 89 G HN 0.109 nan 8.290 nan 0.000 0.517 90 K N -0.937 119.346 120.400 -0.195 0.000 2.512 90 K HA 0.701 5.021 4.320 0.000 0.000 0.263 90 K C -0.922 175.370 176.600 -0.513 0.000 0.966 90 K CA -0.866 55.191 56.287 -0.383 0.000 0.851 90 K CB 2.425 34.599 32.500 -0.544 0.000 1.395 90 K HN 0.502 nan 8.250 nan 0.000 0.440 91 I N 1.788 122.001 120.570 -0.596 0.000 2.465 91 I HA 0.431 4.601 4.170 0.000 0.000 0.291 91 I C -1.043 174.700 176.117 -0.624 0.000 1.014 91 I CA -0.751 60.263 61.300 -0.477 0.000 1.093 91 I CB 1.165 39.032 38.000 -0.221 0.000 1.267 91 I HN 0.373 nan 8.210 nan 0.000 0.431 92 F N 4.756 124.695 119.950 -0.018 0.000 2.520 92 F HA 0.630 5.157 4.527 0.000 0.000 0.322 92 F C -0.265 175.526 175.800 -0.015 0.000 1.103 92 F CA -1.111 56.878 58.000 -0.017 0.000 0.926 92 F CB 2.003 40.991 39.000 -0.019 0.000 1.154 92 F HN -0.024 nan 8.300 nan 0.000 0.453 93 V N 2.297 122.313 119.914 0.171 0.000 2.448 93 V HA 0.680 4.800 4.120 0.000 0.000 0.295 93 V C -0.560 175.581 176.094 0.078 0.000 1.025 93 V CA -0.581 61.773 62.300 0.090 0.000 0.859 93 V CB 1.718 33.571 31.823 0.050 0.000 0.988 93 V HN 0.853 nan 8.190 nan 0.000 0.431 94 S N 5.281 121.013 115.700 0.053 0.000 2.588 94 S HA 0.776 5.246 4.470 0.000 0.000 0.275 94 S C -3.218 171.393 174.600 0.018 0.000 1.130 94 S CA -1.691 56.527 58.200 0.030 0.000 0.855 94 S CB 2.631 65.843 63.200 0.020 0.000 1.116 94 S HN 0.482 nan 8.310 nan 0.000 0.472 95 P HA 0.385 nan 4.420 nan 0.000 0.275 95 P C -1.039 176.263 177.300 0.004 0.000 1.228 95 P CA -0.405 62.699 63.100 0.006 0.000 0.786 95 P CB 0.802 32.504 31.700 0.003 0.000 0.927 96 V N 3.339 123.255 119.914 0.004 0.000 2.487 96 V HA 0.137 4.257 4.120 0.000 0.000 0.298 96 V C 0.819 176.913 176.094 0.001 0.000 1.028 96 V CA -0.210 62.091 62.300 0.002 0.000 0.860 96 V CB 1.661 33.486 31.823 0.003 0.000 0.991 96 V HN 0.470 nan 8.190 nan 0.000 0.427 97 D N 2.255 122.655 120.400 -0.001 0.000 2.162 97 D HA 0.030 4.670 4.640 0.000 0.000 0.203 97 D C 0.682 176.981 176.300 -0.001 0.000 0.967 97 D CA 1.067 55.066 54.000 -0.001 0.000 0.840 97 D CB 0.611 41.410 40.800 -0.002 0.000 0.972 97 D HN 0.602 nan 8.370 nan 0.000 0.482 98 Q N -1.057 118.742 119.800 -0.001 0.000 2.472 98 Q HA 0.347 4.687 4.340 0.000 0.000 0.281 98 Q C -1.699 174.300 176.000 -0.001 0.000 0.997 98 Q CA -0.386 55.416 55.803 -0.001 0.000 0.828 98 Q CB 2.253 30.990 28.738 -0.002 0.000 1.443 98 Q HN -0.138 nan 8.270 nan 0.000 0.390 99 T N 3.063 117.616 114.554 -0.001 0.000 2.886 99 T HA 0.635 4.985 4.350 0.000 0.000 0.292 99 T C -1.157 173.542 174.700 -0.001 0.000 1.012 99 T CA -0.447 61.653 62.100 -0.001 0.000 0.982 99 T CB 0.694 69.562 68.868 -0.000 0.000 1.018 99 T HN 0.368 nan 8.240 nan 0.000 0.451 100 I N 2.713 123.283 120.570 -0.001 0.000 2.478 100 I HA 0.448 4.618 4.170 0.000 0.000 0.287 100 I C 0.054 176.171 176.117 -0.001 0.000 1.042 100 I CA -0.963 60.336 61.300 -0.001 0.000 1.067 100 I CB 1.722 39.721 38.000 -0.002 0.000 1.233 100 I HN 0.388 nan 8.210 nan 0.000 0.431 101 R N 4.585 125.084 120.500 -0.001 0.000 2.347 101 R HA 0.354 4.695 4.340 0.000 0.000 0.304 101 R C 1.124 177.424 176.300 -0.001 0.000 1.072 101 R CA -0.147 55.953 56.100 -0.001 0.000 0.980 101 R CB 1.461 31.760 30.300 -0.001 0.000 0.986 101 R HN 0.670 nan 8.270 nan 0.000 0.448 102 I N 3.695 124.264 120.570 -0.001 0.000 2.226 102 I HA -0.336 3.834 4.170 0.000 0.000 0.245 102 I C 2.351 178.467 176.117 -0.001 0.000 1.100 102 I CA 1.608 62.907 61.300 -0.001 0.000 1.374 102 I CB -0.078 37.921 38.000 -0.001 0.000 1.057 102 I HN 0.560 nan 8.210 nan 0.000 0.413 103 R N 0.486 120.986 120.500 -0.001 0.000 2.153 103 R HA -0.050 4.291 4.340 0.000 0.000 0.218 103 R C 1.931 178.230 176.300 -0.001 0.000 1.072 103 R CA 1.605 57.704 56.100 -0.001 0.000 0.990 103 R CB -0.805 29.495 30.300 -0.001 0.000 0.889 103 R HN 0.370 nan 8.270 nan 0.000 0.452 104 T N -4.306 110.248 114.554 -0.001 0.000 3.034 104 T HA 0.306 4.656 4.350 0.000 0.000 0.248 104 T C 1.597 176.297 174.700 -0.001 0.000 1.040 104 T CA 0.377 62.477 62.100 -0.001 0.000 1.107 104 T CB 0.544 69.412 68.868 -0.001 0.000 0.932 104 T HN 0.433 nan 8.240 nan 0.000 0.474 105 G N 1.462 110.261 108.800 -0.001 0.000 2.176 105 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 105 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 105 G C -0.129 174.771 174.900 -0.001 0.000 0.979 105 G CA 0.217 45.317 45.100 -0.001 0.000 0.641 105 G HN 0.813 nan 8.290 nan 0.000 0.530 106 E N 1.414 121.614 120.200 -0.001 0.000 2.415 106 E HA 0.448 4.798 4.350 0.000 0.000 0.260 106 E C 0.767 177.367 176.600 -0.001 0.000 1.016 106 E CA 0.703 57.103 56.400 -0.001 0.000 0.924 106 E CB 0.146 29.846 29.700 -0.001 0.000 0.961 106 E HN 0.693 nan 8.360 nan 0.000 0.459 107 K N 3.913 124.313 120.400 -0.001 0.000 2.118 107 K HA 0.337 4.657 4.320 0.000 0.000 0.267 107 K C -0.535 176.065 176.600 -0.001 0.000 0.991 107 K CA -0.327 55.959 56.287 -0.001 0.000 0.916 107 K CB 0.562 33.061 32.500 -0.001 0.000 1.041 107 K HN 0.741 nan 8.250 nan 0.000 0.455 108 N N -0.440 118.259 118.700 -0.001 0.000 2.295 108 N HA 0.683 5.423 4.740 0.000 0.000 0.293 108 N C -1.050 174.460 175.510 -0.000 0.000 1.040 108 N CA -0.588 52.462 53.050 -0.000 0.000 0.840 108 N CB 2.140 40.627 38.487 -0.000 0.000 1.468 108 N HN 0.889 nan 8.380 nan 0.000 0.478 109 A N 0.000 122.820 122.820 -0.000 0.000 2.254 109 A HA 0.000 4.320 4.320 0.000 0.000 0.244 109 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 109 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486